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 1y1o_1_A DATA FIRST_RESID 32 DATA SEQUENCE TLEDDLNATN EYYRERGIAV IHKKPTPVQI VRVDYPKRSA AVITEAYFRQ DATA SEQUENCE ASTTDYNGVY RGKYIDFEAK ETKNKTAFPL KNFHAHQIRH XEQVVAHGGI DATA SEQUENCE CFAILRFSLL NETYLLDASH LIAWWNKQEA GGRKSIPKQE IERHGHSIPL DATA SEQUENCE GYQPRLDYIS VVDNVYF 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.727 174.700 0.045 0.000 1.109 32 T CA 0.000 62.121 62.100 0.034 0.000 1.349 32 T CB 0.000 68.889 68.868 0.035 0.000 0.612 33 L N 1.469 122.722 121.223 0.051 0.000 2.042 33 L HA 0.045 4.386 4.340 0.000 0.000 0.210 33 L C 2.588 179.510 176.870 0.087 0.000 1.076 33 L CA 2.670 57.546 54.840 0.061 0.000 0.749 33 L CB -0.809 41.289 42.059 0.065 0.000 0.893 33 L HN 0.978 nan 8.230 nan 0.000 0.432 34 E N -0.783 119.480 120.200 0.104 0.000 2.070 34 E HA -0.285 4.065 4.350 0.000 0.000 0.197 34 E C 1.717 178.394 176.600 0.129 0.000 1.004 34 E CA 1.807 58.296 56.400 0.147 0.000 0.805 34 E CB -0.089 29.682 29.700 0.118 0.000 0.744 34 E HN 0.572 nan 8.360 nan 0.000 0.451 35 D N 0.580 121.031 120.400 0.085 0.000 2.117 35 D HA -0.148 4.492 4.640 0.000 0.000 0.197 35 D C 1.601 177.941 176.300 0.066 0.000 0.987 35 D CA 1.138 55.180 54.000 0.069 0.000 0.829 35 D CB -0.413 40.414 40.800 0.046 0.000 0.961 35 D HN 0.240 nan 8.370 nan 0.000 0.460 36 D N 0.076 120.511 120.400 0.058 0.000 2.144 36 D HA -0.055 4.585 4.640 0.000 0.000 0.200 36 D C 2.279 178.616 176.300 0.061 0.000 0.978 36 D CA 0.316 54.342 54.000 0.044 0.000 0.833 36 D CB -0.204 40.615 40.800 0.033 0.000 0.961 36 D HN 0.225 nan 8.370 nan 0.000 0.470 37 L N 0.697 121.976 121.223 0.094 0.000 2.156 37 L HA -0.082 4.258 4.340 0.000 0.000 0.208 37 L C 2.259 179.238 176.870 0.182 0.000 1.095 37 L CA 0.593 55.513 54.840 0.133 0.000 0.770 37 L CB -0.344 41.759 42.059 0.073 0.000 0.914 37 L HN 0.077 nan 8.230 nan 0.000 0.439 38 N N 0.828 119.630 118.700 0.169 0.000 2.058 38 N HA -0.210 4.530 4.740 0.000 0.000 0.191 38 N C 1.878 177.448 175.510 0.100 0.000 1.037 38 N CA 1.673 54.812 53.050 0.149 0.000 0.848 38 N CB 0.122 38.681 38.487 0.121 0.000 1.021 38 N HN 0.293 nan 8.380 nan 0.000 0.422 39 A N 0.261 123.122 122.820 0.068 0.000 1.908 39 A HA -0.119 4.202 4.320 0.000 0.000 0.218 39 A C 2.383 179.976 177.584 0.015 0.000 1.181 39 A CA 2.141 54.202 52.037 0.040 0.000 0.627 39 A CB -1.117 17.894 19.000 0.019 0.000 0.818 39 A HN 0.471 nan 8.150 nan 0.000 0.445 40 T N 0.703 115.248 114.554 -0.016 0.000 2.737 40 T HA -0.124 4.226 4.350 0.000 0.000 0.265 40 T C 1.843 176.440 174.700 -0.172 0.000 1.038 40 T CA 1.453 63.456 62.100 -0.163 0.000 1.144 40 T CB -0.409 68.401 68.868 -0.096 0.000 0.866 40 T HN 0.518 nan 8.240 nan 0.000 0.434 41 N N 1.055 119.802 118.700 0.078 0.000 2.166 41 N HA -0.101 4.639 4.740 0.000 0.000 0.186 41 N C 1.872 177.435 175.510 0.088 0.000 1.019 41 N CA 0.930 54.085 53.050 0.176 0.000 0.856 41 N CB -0.326 38.303 38.487 0.236 0.000 0.993 41 N HN 0.606 nan 8.380 nan 0.000 0.426 42 E N 0.020 120.257 120.200 0.062 0.000 2.047 42 E HA -0.216 4.135 4.350 0.000 0.000 0.191 42 E C 1.908 178.541 176.600 0.055 0.000 0.987 42 E CA 0.677 57.109 56.400 0.053 0.000 0.799 42 E CB -0.212 29.526 29.700 0.064 0.000 0.752 42 E HN 0.393 nan 8.360 nan 0.000 0.449 43 Y N 0.265 120.523 120.300 -0.069 0.000 2.114 43 Y HA -0.327 4.222 4.550 -0.002 0.000 0.282 43 Y C 1.910 177.799 175.900 -0.020 0.000 1.165 43 Y CA 2.166 60.213 58.100 -0.088 0.000 1.148 43 Y CB -0.483 37.865 38.460 -0.186 0.000 0.972 43 Y HN 0.144 nan 8.280 nan 0.000 0.504 44 Y N 0.388 120.681 120.300 -0.012 0.000 2.207 44 Y HA -0.198 4.353 4.550 0.002 0.000 0.287 44 Y C 2.636 178.456 175.900 -0.134 0.000 1.156 44 Y CA 1.579 59.608 58.100 -0.119 0.000 1.182 44 Y CB -0.822 37.608 38.460 -0.049 0.000 0.979 44 Y HN 0.129 nan 8.280 nan 0.000 0.521 45 R N 0.054 120.594 120.500 0.067 0.000 2.062 45 R HA -0.129 4.211 4.340 0.000 0.000 0.229 45 R C 2.099 178.388 176.300 -0.019 0.000 1.128 45 R CA 1.482 57.595 56.100 0.022 0.000 0.960 45 R CB -0.321 29.988 30.300 0.015 0.000 0.855 45 R HN 0.436 nan 8.270 nan 0.000 0.432 46 E N 0.178 120.348 120.200 -0.051 0.000 2.160 46 E HA -0.157 4.194 4.350 0.000 0.000 0.195 46 E C 1.648 178.177 176.600 -0.118 0.000 0.991 46 E CA 0.832 57.191 56.400 -0.068 0.000 0.810 46 E CB 0.078 29.742 29.700 -0.061 0.000 0.742 46 E HN 0.153 nan 8.360 nan 0.000 0.466 47 R N -0.269 120.100 120.500 -0.218 0.000 2.317 47 R HA 0.080 4.420 4.340 0.000 0.000 0.208 47 R C 0.833 177.066 176.300 -0.112 0.000 0.914 47 R CA 0.628 56.594 56.100 -0.223 0.000 1.060 47 R CB 0.480 30.511 30.300 -0.448 0.000 1.015 47 R HN 0.247 nan 8.270 nan 0.000 0.498 48 G N 1.865 110.626 108.800 -0.064 0.000 2.273 48 G HA2 -0.257 3.703 3.960 0.000 0.000 0.280 48 G HA3 -0.257 3.703 3.960 0.000 0.000 0.280 48 G C 0.650 175.541 174.900 -0.014 0.000 1.047 48 G CA 0.380 45.465 45.100 -0.026 0.000 0.869 48 G HN 0.386 nan 8.290 nan 0.000 0.502 49 I N -0.456 120.111 120.570 -0.005 0.000 2.810 49 I HA 0.512 4.682 4.170 0.000 0.000 0.262 49 I C 1.355 177.515 176.117 0.073 0.000 1.131 49 I CA 1.166 62.472 61.300 0.010 0.000 1.453 49 I CB 0.268 38.245 38.000 -0.037 0.000 1.161 49 I HN 0.597 nan 8.210 nan 0.000 0.444 50 A N 0.120 122.967 122.820 0.046 0.000 2.594 50 A HA 0.624 4.945 4.320 0.000 0.000 0.296 50 A C -1.325 176.315 177.584 0.094 0.000 1.061 50 A CA -0.370 51.724 52.037 0.094 0.000 0.689 50 A CB 1.265 20.187 19.000 -0.130 0.000 1.280 50 A HN -0.173 nan 8.150 nan 0.000 0.406 51 V N 2.711 122.694 119.914 0.115 0.000 2.257 51 V HA 0.466 4.586 4.120 0.000 0.000 0.269 51 V C -0.463 175.701 176.094 0.115 0.000 1.040 51 V CA 0.100 62.461 62.300 0.102 0.000 0.813 51 V CB -0.105 31.796 31.823 0.130 0.000 1.065 51 V HN 0.617 nan 8.190 nan 0.000 0.457 52 I N 4.163 124.765 120.570 0.053 0.000 2.498 52 I HA 0.587 4.757 4.170 0.000 0.000 0.290 52 I C -0.542 175.532 176.117 -0.071 0.000 1.032 52 I CA -0.442 60.926 61.300 0.113 0.000 1.073 52 I CB 2.068 40.256 38.000 0.312 0.000 1.251 52 I HN 0.496 nan 8.210 nan 0.000 0.426 53 H N 4.310 123.463 119.070 0.138 0.000 2.768 53 H HA 0.346 4.901 4.556 -0.002 0.000 0.371 53 H C -0.988 174.317 175.328 -0.038 0.000 1.151 53 H CA -0.951 55.145 56.048 0.081 0.000 1.165 53 H CB 2.820 32.597 29.762 0.025 0.000 1.722 53 H HN 0.424 nan 8.280 nan 0.000 0.543 54 K N 2.147 122.540 120.400 -0.012 0.000 2.298 54 K HA 0.122 4.442 4.320 0.000 0.000 0.280 54 K C -0.395 176.043 176.600 -0.270 0.000 1.032 54 K CA -0.369 55.639 56.287 -0.465 0.000 0.958 54 K CB 0.631 32.868 32.500 -0.438 0.000 0.978 54 K HN 0.436 nan 8.250 nan 0.000 0.472 55 K N 4.988 125.185 120.400 -0.339 0.000 2.368 55 K HA 0.148 4.469 4.320 0.000 0.000 0.282 55 K C -2.295 174.207 176.600 -0.163 0.000 1.035 55 K CA -1.656 54.512 56.287 -0.198 0.000 0.973 55 K CB 0.586 32.973 32.500 -0.188 0.000 0.957 55 K HN 0.434 nan 8.250 nan 0.000 0.474 56 P HA -0.019 nan 4.420 nan 0.000 0.268 56 P C -0.790 176.481 177.300 -0.049 0.000 1.205 56 P CA -0.118 62.944 63.100 -0.064 0.000 0.771 56 P CB 0.392 32.064 31.700 -0.045 0.000 0.858 57 T N 5.464 120.010 114.554 -0.014 0.000 2.871 57 T HA 0.122 4.472 4.350 0.000 0.000 0.296 57 T C -1.868 172.858 174.700 0.043 0.000 0.998 57 T CA -0.568 61.554 62.100 0.036 0.000 1.162 57 T CB -0.771 68.175 68.868 0.131 0.000 0.947 57 T HN 0.373 nan 8.240 nan 0.000 0.536 58 P HA 0.320 nan 4.420 nan 0.000 0.271 58 P C -1.014 176.311 177.300 0.042 0.000 1.220 58 P CA -0.291 62.822 63.100 0.022 0.000 0.768 58 P CB 0.633 32.335 31.700 0.003 0.000 0.848 59 V N 4.016 123.926 119.914 -0.005 0.000 2.525 59 V HA 0.179 4.300 4.120 0.000 0.000 0.299 59 V C -0.017 176.052 176.094 -0.041 0.000 1.034 59 V CA -0.608 61.659 62.300 -0.055 0.000 0.863 59 V CB 1.860 33.620 31.823 -0.106 0.000 0.999 59 V HN 0.492 nan 8.190 nan 0.000 0.423 60 Q N 5.179 124.967 119.800 -0.019 0.000 2.337 60 Q HA 0.452 4.792 4.340 0.000 0.000 0.255 60 Q C -0.815 175.188 176.000 0.005 0.000 0.997 60 Q CA 0.327 56.140 55.803 0.016 0.000 0.925 60 Q CB 0.712 29.487 28.738 0.063 0.000 1.212 60 Q HN 0.680 nan 8.270 nan 0.000 0.436 61 I N 4.897 125.458 120.570 -0.015 0.000 2.371 61 I HA 0.063 4.233 4.170 0.000 0.000 0.290 61 I C 0.388 176.510 176.117 0.007 0.000 1.028 61 I CA -0.272 61.009 61.300 -0.032 0.000 1.345 61 I CB 1.252 39.230 38.000 -0.038 0.000 1.407 61 I HN 0.586 nan 8.210 nan 0.000 0.501 62 V N 5.614 125.531 119.914 0.004 0.000 3.151 62 V HA 0.232 4.353 4.120 0.000 0.000 0.241 62 V C 0.615 176.718 176.094 0.015 0.000 1.173 62 V CA 0.397 62.723 62.300 0.043 0.000 1.154 62 V CB 0.186 32.086 31.823 0.128 0.000 0.898 62 V HN 0.694 nan 8.190 nan 0.000 0.473 63 R N 0.206 120.694 120.500 -0.021 0.000 2.626 63 R HA 0.626 4.967 4.340 0.000 0.000 0.274 63 R C -2.018 174.256 176.300 -0.044 0.000 1.031 63 R CA -0.324 55.764 56.100 -0.019 0.000 0.898 63 R CB 2.513 32.799 30.300 -0.025 0.000 1.222 63 R HN 0.061 nan 8.270 nan 0.000 0.455 64 V N -0.205 119.696 119.914 -0.022 0.000 2.668 64 V HA 0.558 4.678 4.120 0.000 0.000 0.304 64 V C -1.225 174.818 176.094 -0.086 0.000 1.071 64 V CA -1.040 61.208 62.300 -0.087 0.000 0.894 64 V CB 1.949 33.739 31.823 -0.056 0.000 1.008 64 V HN 0.640 nan 8.190 nan 0.000 0.425 65 D N 2.539 122.812 120.400 -0.212 0.000 2.181 65 D HA 0.660 5.300 4.640 0.000 0.000 0.248 65 D C -1.322 174.744 176.300 -0.390 0.000 1.020 65 D CA 0.133 54.047 54.000 -0.142 0.000 0.891 65 D CB 1.675 42.419 40.800 -0.093 0.000 1.187 65 D HN 0.651 nan 8.370 nan 0.000 0.443 66 Y N 1.323 121.613 120.300 -0.016 0.000 2.338 66 Y HA 0.366 4.918 4.550 0.003 0.000 0.328 66 Y C -1.715 174.178 175.900 -0.012 0.000 0.965 66 Y CA -1.515 56.577 58.100 -0.014 0.000 1.208 66 Y CB 1.089 39.541 38.460 -0.012 0.000 1.132 66 Y HN 0.243 nan 8.280 nan 0.000 0.469 67 P HA 0.403 nan 4.420 nan 0.000 0.328 67 P C -0.132 177.199 177.300 0.051 0.000 1.305 67 P CA -0.602 62.522 63.100 0.040 0.000 0.745 67 P CB 1.345 33.045 31.700 0.001 0.000 1.462 68 K N -0.193 120.224 120.400 0.029 0.000 2.015 68 K HA 0.099 4.419 4.320 0.000 0.000 0.215 68 K C 1.914 178.529 176.600 0.024 0.000 1.027 68 K CA 1.068 57.369 56.287 0.025 0.000 0.960 68 K CB -0.722 31.787 32.500 0.014 0.000 0.798 68 K HN 0.088 nan 8.250 nan 0.000 0.447 69 R N 1.114 121.623 120.500 0.015 0.000 2.100 69 R HA 0.150 4.490 4.340 0.000 0.000 0.220 69 R C 1.315 177.623 176.300 0.012 0.000 1.091 69 R CA 0.367 56.474 56.100 0.013 0.000 0.986 69 R CB -0.925 29.379 30.300 0.007 0.000 0.888 69 R HN 0.308 nan 8.270 nan 0.000 0.444 70 S N 0.602 116.306 115.700 0.006 0.000 2.572 70 S HA 0.300 4.770 4.470 0.000 0.000 0.267 70 S C 0.115 174.713 174.600 -0.003 0.000 1.361 70 S CA -0.145 58.053 58.200 -0.004 0.000 1.009 70 S CB 0.537 63.728 63.200 -0.016 0.000 0.888 70 S HN 0.383 nan 8.310 nan 0.000 0.553 71 A N 2.334 125.143 122.820 -0.018 0.000 2.371 71 A HA 0.634 4.954 4.320 0.000 0.000 0.257 71 A C 0.733 178.266 177.584 -0.084 0.000 1.089 71 A CA -0.069 51.952 52.037 -0.026 0.000 0.794 71 A CB -0.422 18.561 19.000 -0.029 0.000 1.029 71 A HN 1.576 nan 8.150 nan 0.000 0.488 72 A N 1.043 123.787 122.820 -0.127 0.000 2.603 72 A HA 0.395 4.715 4.320 0.000 0.000 0.235 72 A C 0.231 177.628 177.584 -0.311 0.000 1.035 72 A CA 0.532 52.328 52.037 -0.402 0.000 0.755 72 A CB -0.629 18.073 19.000 -0.497 0.000 0.954 72 A HN 1.524 nan 8.150 nan 0.000 0.511 73 V N 3.362 123.060 119.914 -0.360 0.000 2.555 73 V HA 0.412 4.532 4.120 0.000 0.000 0.302 73 V C 0.073 176.031 176.094 -0.227 0.000 1.038 73 V CA -0.536 61.628 62.300 -0.227 0.000 0.887 73 V CB 1.490 33.215 31.823 -0.163 0.000 0.991 73 V HN 0.675 nan 8.190 nan 0.000 0.434 74 I N 4.069 124.537 120.570 -0.169 0.000 2.379 74 I HA 0.210 4.380 4.170 0.000 0.000 0.290 74 I C 1.439 177.472 176.117 -0.139 0.000 1.063 74 I CA 0.196 61.407 61.300 -0.149 0.000 1.351 74 I CB 1.493 39.410 38.000 -0.138 0.000 1.410 74 I HN 0.933 nan 8.210 nan 0.000 0.505 75 T N 0.938 115.415 114.554 -0.127 0.000 3.015 75 T HA 0.180 4.531 4.350 0.000 0.000 0.250 75 T C 0.491 175.112 174.700 -0.131 0.000 1.057 75 T CA -0.073 61.959 62.100 -0.113 0.000 1.066 75 T CB 0.336 69.153 68.868 -0.085 0.000 0.959 75 T HN 0.575 nan 8.240 nan 0.000 0.488 76 E N 0.188 120.297 120.200 -0.151 0.000 2.278 76 E HA 0.619 4.969 4.350 0.000 0.000 0.272 76 E C -1.870 174.561 176.600 -0.281 0.000 0.890 76 E CA -0.789 55.477 56.400 -0.223 0.000 0.770 76 E CB 2.054 31.669 29.700 -0.142 0.000 1.212 76 E HN 0.409 nan 8.360 nan 0.000 0.415 77 A N 3.341 125.869 122.820 -0.486 0.000 2.612 77 A HA 0.658 4.978 4.320 0.000 0.000 0.293 77 A C -2.152 174.970 177.584 -0.770 0.000 1.075 77 A CA -0.606 51.156 52.037 -0.459 0.000 0.680 77 A CB 0.908 19.719 19.000 -0.315 0.000 1.279 77 A HN 0.527 nan 8.150 nan 0.000 0.411 78 Y N -0.553 119.606 120.300 -0.235 0.000 2.524 78 Y HA 0.678 5.229 4.550 0.003 0.000 0.344 78 Y C -0.363 175.367 175.900 -0.283 0.000 1.012 78 Y CA -0.637 57.324 58.100 -0.232 0.000 1.068 78 Y CB 1.546 39.955 38.460 -0.086 0.000 1.249 78 Y HN 0.575 nan 8.280 nan 0.000 0.468 79 F N 2.390 122.409 119.950 0.115 0.000 2.399 79 F HA 0.448 4.973 4.527 -0.003 0.000 0.342 79 F C 0.616 176.435 175.800 0.032 0.000 1.106 79 F CA -0.611 57.414 58.000 0.041 0.000 1.196 79 F CB 0.549 39.556 39.000 0.012 0.000 1.163 79 F HN 0.215 nan 8.300 nan 0.000 0.547 80 R N 1.178 121.786 120.500 0.180 0.000 2.596 80 R HA 0.240 4.580 4.340 0.000 0.000 0.267 80 R C -0.362 175.954 176.300 0.027 0.000 1.026 80 R CA -0.987 55.155 56.100 0.069 0.000 1.087 80 R CB 0.935 31.250 30.300 0.025 0.000 1.132 80 R HN 0.663 nan 8.270 nan 0.000 0.531 81 Q N 0.864 120.637 119.800 -0.046 0.000 2.289 81 Q HA 0.195 4.535 4.340 0.000 0.000 0.273 81 Q C -0.800 175.135 176.000 -0.108 0.000 1.029 81 Q CA -0.121 55.615 55.803 -0.110 0.000 0.896 81 Q CB 0.923 29.547 28.738 -0.190 0.000 1.182 81 Q HN 0.633 nan 8.270 nan 0.000 0.385 82 A N 3.060 125.838 122.820 -0.070 0.000 2.409 82 A HA 0.185 4.506 4.320 0.000 0.000 0.262 82 A C 0.852 178.409 177.584 -0.045 0.000 1.113 82 A CA 0.056 52.064 52.037 -0.049 0.000 0.790 82 A CB 0.464 19.449 19.000 -0.025 0.000 1.046 82 A HN 0.929 nan 8.150 nan 0.000 0.496 83 S N 1.119 116.792 115.700 -0.045 0.000 2.558 83 S HA 0.137 4.608 4.470 0.000 0.000 0.217 83 S C 0.820 175.407 174.600 -0.022 0.000 0.975 83 S CA 0.654 58.878 58.200 0.040 0.000 0.912 83 S CB -0.530 62.704 63.200 0.057 0.000 0.776 83 S HN 1.254 nan 8.310 nan 0.000 0.526 84 T N -0.298 114.153 114.554 -0.171 0.000 2.864 84 T HA 0.606 4.956 4.350 0.000 0.000 0.289 84 T C -0.026 174.505 174.700 -0.282 0.000 1.082 84 T CA -0.329 61.472 62.100 -0.498 0.000 1.009 84 T CB 1.105 69.484 68.868 -0.816 0.000 1.234 84 T HN 0.248 nan 8.240 nan 0.000 0.526 85 T N -0.561 113.822 114.554 -0.284 0.000 2.802 85 T HA 0.238 4.588 4.350 0.000 0.000 0.305 85 T C 0.301 174.902 174.700 -0.165 0.000 1.053 85 T CA -0.372 61.678 62.100 -0.082 0.000 1.058 85 T CB 0.105 69.005 68.868 0.053 0.000 0.988 85 T HN 0.572 nan 8.240 nan 0.000 0.539 86 D N -0.420 119.887 120.400 -0.156 0.000 2.323 86 D HA 0.094 4.734 4.640 0.000 0.000 0.209 86 D C -0.387 175.521 176.300 -0.653 0.000 0.973 86 D CA 0.924 54.715 54.000 -0.349 0.000 0.874 86 D CB 0.046 40.641 40.800 -0.342 0.000 0.930 86 D HN 0.608 nan 8.370 nan 0.000 0.521 87 Y N 0.574 120.572 120.300 -0.503 0.000 2.425 87 Y HA 0.311 4.860 4.550 -0.001 0.000 0.344 87 Y C 0.380 175.951 175.900 -0.547 0.000 0.969 87 Y CA -1.206 56.478 58.100 -0.693 0.000 1.052 87 Y CB 1.619 39.101 38.460 -1.631 0.000 1.215 87 Y HN -0.183 nan 8.280 nan 0.000 0.451 88 N N 0.669 119.256 118.700 -0.188 0.000 2.825 88 N HA 0.846 5.586 4.740 0.000 0.000 0.253 88 N C -0.644 174.814 175.510 -0.085 0.000 1.426 88 N CA -0.337 52.591 53.050 -0.204 0.000 0.851 88 N CB 1.933 40.303 38.487 -0.195 0.000 1.470 88 N HN 0.882 nan 8.380 nan 0.000 0.517 89 G N -1.348 107.350 108.800 -0.169 0.000 2.336 89 G HA2 0.442 4.402 3.960 0.000 0.000 0.286 89 G HA3 0.442 4.402 3.960 0.000 0.000 0.286 89 G C -2.131 172.763 174.900 -0.010 0.000 1.269 89 G CA 0.041 45.143 45.100 0.003 0.000 0.873 89 G HN 1.089 nan 8.290 nan 0.000 0.494 90 V N 0.016 119.991 119.914 0.101 0.000 2.588 90 V HA 0.826 4.946 4.120 0.000 0.000 0.304 90 V C -1.868 174.349 176.094 0.205 0.000 1.042 90 V CA -0.798 61.584 62.300 0.136 0.000 0.877 90 V CB 1.609 33.506 31.823 0.123 0.000 0.996 90 V HN 1.375 nan 8.190 nan 0.000 0.425 91 Y N 6.143 126.477 120.300 0.056 0.000 2.361 91 Y HA 0.599 5.149 4.550 0.001 0.000 0.328 91 Y C 0.433 176.344 175.900 0.018 0.000 1.044 91 Y CA -1.090 57.013 58.100 0.005 0.000 1.085 91 Y CB 1.375 39.831 38.460 -0.006 0.000 1.194 91 Y HN 0.824 nan 8.280 nan 0.000 0.438 92 R N 4.381 124.505 120.500 -0.627 0.000 3.322 92 R HA -0.224 4.116 4.340 0.000 0.000 0.253 92 R C 1.018 177.236 176.300 -0.136 0.000 0.987 92 R CA 1.210 56.982 56.100 -0.546 0.000 0.666 92 R CB -1.697 27.978 30.300 -1.041 0.000 1.072 92 R HN 1.524 nan 8.270 nan 0.000 0.447 93 G N -1.054 107.722 108.800 -0.040 0.000 2.184 93 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 93 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 93 G C -0.004 174.967 174.900 0.118 0.000 0.975 93 G CA 0.805 45.934 45.100 0.048 0.000 0.642 93 G HN 0.268 nan 8.290 nan 0.000 0.536 94 K N -0.409 120.095 120.400 0.173 0.000 2.203 94 K HA 0.460 4.780 4.320 0.000 0.000 0.251 94 K C -0.625 176.119 176.600 0.240 0.000 0.944 94 K CA -1.100 55.321 56.287 0.223 0.000 0.829 94 K CB 1.783 34.449 32.500 0.276 0.000 1.125 94 K HN 0.172 nan 8.250 nan 0.000 0.430 95 Y N 2.286 122.652 120.300 0.110 0.000 2.496 95 Y HA 0.145 4.695 4.550 0.001 0.000 0.334 95 Y C -0.542 175.423 175.900 0.108 0.000 1.080 95 Y CA -0.132 58.029 58.100 0.101 0.000 1.355 95 Y CB 0.293 38.791 38.460 0.063 0.000 1.193 95 Y HN 0.363 nan 8.280 nan 0.000 0.523 96 I N 6.653 126.984 120.570 -0.400 0.000 2.433 96 I HA 0.313 4.483 4.170 0.000 0.000 0.292 96 I C -0.810 175.040 176.117 -0.445 0.000 1.001 96 I CA -0.743 60.439 61.300 -0.196 0.000 1.119 96 I CB 1.800 39.867 38.000 0.113 0.000 1.289 96 I HN 0.611 nan 8.210 nan 0.000 0.438 97 D N 6.664 126.891 120.400 -0.289 0.000 2.990 97 D HA 0.513 5.154 4.640 0.000 0.000 0.227 97 D C -1.656 174.483 176.300 -0.269 0.000 1.249 97 D CA -0.195 53.661 54.000 -0.239 0.000 0.891 97 D CB 2.064 42.884 40.800 0.033 0.000 1.647 97 D HN 0.238 nan 8.370 nan 0.000 0.530 98 F N 0.750 120.482 119.950 -0.364 0.000 2.668 98 F HA 0.684 5.211 4.527 -0.001 0.000 0.309 98 F C -1.334 174.421 175.800 -0.074 0.000 1.117 98 F CA -1.011 56.710 58.000 -0.465 0.000 0.951 98 F CB 1.421 39.741 39.000 -1.133 0.000 1.323 98 F HN 0.021 nan 8.300 nan 0.000 0.451 99 E N 1.629 121.953 120.200 0.207 0.000 2.183 99 E HA 0.756 5.106 4.350 0.000 0.000 0.271 99 E C -1.474 175.334 176.600 0.348 0.000 0.919 99 E CA -0.871 55.682 56.400 0.255 0.000 0.781 99 E CB 1.915 31.797 29.700 0.303 0.000 1.140 99 E HN 1.017 nan 8.360 nan 0.000 0.402 100 A N 4.673 127.674 122.820 0.301 0.000 2.318 100 A HA 0.746 5.066 4.320 0.000 0.000 0.317 100 A C -0.871 176.788 177.584 0.126 0.000 1.159 100 A CA -0.767 51.399 52.037 0.215 0.000 0.799 100 A CB 0.726 19.832 19.000 0.177 0.000 1.194 100 A HN 0.377 nan 8.150 nan 0.000 0.479 101 K N 1.666 122.117 120.400 0.085 0.000 2.435 101 K HA 0.500 4.820 4.320 0.000 0.000 0.251 101 K C -0.774 175.977 176.600 0.252 0.000 0.954 101 K CA -0.388 55.957 56.287 0.096 0.000 0.820 101 K CB 2.539 35.020 32.500 -0.031 0.000 1.292 101 K HN 0.977 nan 8.250 nan 0.000 0.436 102 E N -0.173 120.140 120.200 0.189 0.000 2.336 102 E HA 0.630 4.980 4.350 0.000 0.000 0.267 102 E C -0.955 175.572 176.600 -0.121 0.000 0.906 102 E CA -0.808 55.663 56.400 0.117 0.000 0.781 102 E CB 2.340 32.072 29.700 0.053 0.000 1.261 102 E HN 0.336 nan 8.360 nan 0.000 0.436 103 T N -0.162 114.239 114.554 -0.256 0.000 2.883 103 T HA 0.318 4.668 4.350 0.000 0.000 0.301 103 T C -0.280 174.326 174.700 -0.157 0.000 1.158 103 T CA -0.689 61.177 62.100 -0.390 0.000 1.007 103 T CB 1.721 70.070 68.868 -0.864 0.000 1.186 103 T HN 0.535 nan 8.240 nan 0.000 0.499 104 K N 1.409 121.745 120.400 -0.107 0.000 2.367 104 K HA 0.175 4.495 4.320 0.000 0.000 0.194 104 K C 0.656 177.267 176.600 0.018 0.000 1.027 104 K CA -0.183 56.094 56.287 -0.017 0.000 1.075 104 K CB 0.083 32.571 32.500 -0.021 0.000 0.845 104 K HN 0.504 nan 8.250 nan 0.000 0.529 105 N N 1.108 119.802 118.700 -0.011 0.000 2.395 105 N HA -0.084 4.656 4.740 0.000 0.000 0.246 105 N C 0.473 176.088 175.510 0.175 0.000 1.246 105 N CA 0.449 53.528 53.050 0.048 0.000 0.879 105 N CB 0.595 39.085 38.487 0.006 0.000 1.098 105 N HN -0.138 nan 8.380 nan 0.000 0.444 106 K N -0.260 120.207 120.400 0.111 0.000 2.367 106 K HA 0.071 4.391 4.320 0.000 0.000 0.195 106 K C 1.283 177.871 176.600 -0.020 0.000 1.060 106 K CA 0.544 56.873 56.287 0.070 0.000 1.022 106 K CB 0.628 33.141 32.500 0.023 0.000 0.894 106 K HN 0.705 nan 8.250 nan 0.000 0.540 107 T N -3.017 111.549 114.554 0.020 0.000 2.969 107 T HA 0.532 4.882 4.350 0.000 0.000 0.250 107 T C 0.490 175.199 174.700 0.014 0.000 1.021 107 T CA 0.035 62.117 62.100 -0.030 0.000 1.003 107 T CB 0.537 69.397 68.868 -0.013 0.000 1.040 107 T HN -0.010 nan 8.240 nan 0.000 0.492 108 A N 0.381 123.295 122.820 0.158 0.000 2.604 108 A HA 0.666 4.986 4.320 0.000 0.000 0.295 108 A C -1.966 175.812 177.584 0.324 0.000 1.067 108 A CA -0.896 51.259 52.037 0.197 0.000 0.683 108 A CB 0.829 19.875 19.000 0.078 0.000 1.281 108 A HN 0.340 nan 8.150 nan 0.000 0.407 109 F N 2.332 122.384 119.950 0.169 0.000 2.391 109 F HA 0.540 5.067 4.527 -0.001 0.000 0.359 109 F C -2.231 173.612 175.800 0.071 0.000 1.122 109 F CA -1.985 56.047 58.000 0.053 0.000 1.120 109 F CB 1.695 40.672 39.000 -0.038 0.000 1.142 109 F HN 0.247 nan 8.300 nan 0.000 0.483 110 P HA 0.041 nan 4.420 nan 0.000 0.266 110 P C 0.576 178.048 177.300 0.285 0.000 1.215 110 P CA 0.348 63.478 63.100 0.050 0.000 0.763 110 P CB 0.655 32.294 31.700 -0.100 0.000 0.806 111 L N 3.704 125.117 121.223 0.316 0.000 2.275 111 L HA -0.185 4.156 4.340 0.000 0.000 0.215 111 L C 2.208 179.362 176.870 0.473 0.000 1.119 111 L CA 1.380 56.504 54.840 0.473 0.000 0.790 111 L CB -0.675 41.564 42.059 0.300 0.000 0.919 111 L HN 0.413 nan 8.230 nan 0.000 0.443 112 K N -0.784 119.768 120.400 0.253 0.000 2.360 112 K HA -0.145 4.175 4.320 0.000 0.000 0.201 112 K C 1.427 178.097 176.600 0.117 0.000 1.046 112 K CA 1.214 57.624 56.287 0.205 0.000 0.945 112 K CB -0.329 32.244 32.500 0.121 0.000 0.750 112 K HN 0.290 nan 8.250 nan 0.000 0.464 113 N N 0.159 118.888 118.700 0.049 0.000 2.459 113 N HA -0.016 4.724 4.740 0.000 0.000 0.181 113 N C -0.598 174.541 175.510 -0.619 0.000 1.046 113 N CA 0.711 53.610 53.050 -0.252 0.000 0.904 113 N CB 0.057 38.391 38.487 -0.255 0.000 0.964 113 N HN 0.147 nan 8.380 nan 0.000 0.444 114 F N 0.602 120.499 119.950 -0.089 0.000 2.458 114 F HA 0.315 4.843 4.527 0.001 0.000 0.336 114 F C 0.647 176.337 175.800 -0.183 0.000 1.114 114 F CA -0.879 57.000 58.000 -0.203 0.000 0.987 114 F CB 1.079 40.019 39.000 -0.101 0.000 1.130 114 F HN -0.084 nan 8.300 nan 0.000 0.458 115 H N 1.357 120.552 119.070 0.209 0.000 2.502 115 H HA 0.428 4.983 4.556 -0.000 0.000 0.338 115 H C 0.775 176.113 175.328 0.018 0.000 1.155 115 H CA -0.253 55.916 56.048 0.202 0.000 1.237 115 H CB 1.656 31.507 29.762 0.148 0.000 1.534 115 H HN 0.763 nan 8.280 nan 0.000 0.523 116 A N 2.270 125.267 122.820 0.296 0.000 1.903 116 A HA -0.245 4.075 4.320 0.000 0.000 0.219 116 A C 1.907 179.482 177.584 -0.015 0.000 1.191 116 A CA 1.645 53.735 52.037 0.089 0.000 0.638 116 A CB -0.872 18.334 19.000 0.343 0.000 0.823 116 A HN 0.803 nan 8.150 nan 0.000 0.451 117 H N -0.682 118.420 119.070 0.054 0.000 2.421 117 H HA -0.110 4.447 4.556 0.001 0.000 0.298 117 H C 2.260 177.604 175.328 0.027 0.000 1.087 117 H CA 1.794 57.866 56.048 0.041 0.000 1.330 117 H CB 0.066 29.858 29.762 0.050 0.000 1.388 117 H HN 0.717 nan 8.280 nan 0.000 0.526 118 Q N -0.191 119.678 119.800 0.115 0.000 2.123 118 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 118 Q C 2.308 178.298 176.000 -0.016 0.000 0.966 118 Q CA 0.634 56.481 55.803 0.073 0.000 0.845 118 Q CB 0.344 29.134 28.738 0.086 0.000 0.907 118 Q HN 0.360 nan 8.270 nan 0.000 0.439 119 I N 0.677 121.107 120.570 -0.233 0.000 2.252 119 I HA -0.201 3.969 4.170 0.000 0.000 0.245 119 I C 2.151 178.165 176.117 -0.172 0.000 1.102 119 I CA 1.124 62.213 61.300 -0.351 0.000 1.385 119 I CB -0.847 36.632 38.000 -0.869 0.000 1.064 119 I HN 0.181 nan 8.210 nan 0.000 0.414 120 R N 0.347 120.764 120.500 -0.138 0.000 2.094 120 R HA -0.172 4.168 4.340 0.000 0.000 0.239 120 R C 1.333 177.625 176.300 -0.014 0.000 1.137 120 R CA 0.943 57.002 56.100 -0.069 0.000 0.943 120 R CB -1.591 28.648 30.300 -0.101 0.000 0.850 120 R HN 0.491 nan 8.270 nan 0.000 0.433 124 Q N 0.900 120.663 119.800 -0.063 0.000 2.083 124 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 124 Q C 2.148 178.167 176.000 0.031 0.000 0.969 124 Q CA 1.578 57.384 55.803 0.005 0.000 0.838 124 Q CB 0.280 28.997 28.738 -0.034 0.000 0.900 124 Q HN 0.046 nan 8.270 nan 0.000 0.436 125 V N 0.212 120.029 119.914 -0.162 0.000 2.287 125 V HA -0.267 3.853 4.120 0.000 0.000 0.248 125 V C 2.201 178.292 176.094 -0.005 0.000 1.053 125 V CA 1.601 63.821 62.300 -0.133 0.000 1.027 125 V CB -0.505 31.232 31.823 -0.144 0.000 0.646 125 V HN 0.208 nan 8.190 nan 0.000 0.447 126 V N 0.293 120.204 119.914 -0.005 0.000 2.332 126 V HA -0.282 3.839 4.120 0.000 0.000 0.248 126 V C 2.670 178.763 176.094 -0.002 0.000 1.055 126 V CA 2.102 64.412 62.300 0.015 0.000 1.038 126 V CB -1.173 30.659 31.823 0.014 0.000 0.651 126 V HN 0.580 nan 8.190 nan 0.000 0.450 127 A N -1.050 121.756 122.820 -0.025 0.000 2.015 127 A HA -0.213 4.107 4.320 0.000 0.000 0.219 127 A C 1.822 179.295 177.584 -0.186 0.000 1.163 127 A CA 1.659 53.634 52.037 -0.103 0.000 0.646 127 A CB -0.698 18.221 19.000 -0.134 0.000 0.806 127 A HN 0.721 nan 8.150 nan 0.000 0.448 128 H N -1.623 117.401 119.070 -0.077 0.000 2.524 128 H HA 0.363 4.919 4.556 0.001 0.000 0.280 128 H C 1.451 176.736 175.328 -0.072 0.000 1.018 128 H CA 0.602 56.597 56.048 -0.089 0.000 1.165 128 H CB 0.222 29.899 29.762 -0.141 0.000 1.411 128 H HN 0.574 nan 8.280 nan 0.000 0.569 129 G N -0.138 108.679 108.800 0.028 0.000 2.157 129 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 129 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 129 G C 0.774 175.711 174.900 0.061 0.000 0.979 129 G CA 0.013 45.132 45.100 0.030 0.000 0.650 129 G HN 0.716 nan 8.290 nan 0.000 0.529 130 G N -0.626 108.224 108.800 0.084 0.000 2.539 130 G HA2 0.561 4.521 3.960 0.000 0.000 0.258 130 G HA3 0.561 4.521 3.960 0.000 0.000 0.258 130 G C 0.158 175.135 174.900 0.127 0.000 1.202 130 G CA -0.681 44.539 45.100 0.199 0.000 0.851 130 G HN 0.607 nan 8.290 nan 0.000 0.556 131 I N 0.265 120.893 120.570 0.097 0.000 2.325 131 I HA 0.262 4.432 4.170 0.000 0.000 0.291 131 I C -0.129 175.972 176.117 -0.027 0.000 1.019 131 I CA -0.129 61.109 61.300 -0.103 0.000 1.302 131 I CB 1.105 38.939 38.000 -0.278 0.000 1.401 131 I HN 0.285 nan 8.210 nan 0.000 0.485 132 C N 8.539 127.852 119.300 0.021 0.000 2.481 132 C HA 0.779 5.239 4.460 0.000 0.000 0.324 132 C C -0.555 174.542 174.990 0.178 0.000 1.170 132 C CA -0.507 58.523 59.018 0.020 0.000 1.361 132 C CB 0.198 27.968 27.740 0.050 0.000 1.977 132 C HN 0.721 nan 8.230 nan 0.000 0.459 133 F N 3.229 123.264 119.950 0.141 0.000 2.789 133 F HA 0.926 5.453 4.527 -0.000 0.000 0.319 133 F C -0.495 175.389 175.800 0.140 0.000 1.168 133 F CA -0.872 57.215 58.000 0.146 0.000 0.934 133 F CB 0.855 39.954 39.000 0.164 0.000 1.375 133 F HN 0.709 nan 8.300 nan 0.000 0.480 134 A N 1.041 124.104 122.820 0.406 0.000 2.355 134 A HA 0.799 5.119 4.320 0.000 0.000 0.317 134 A C -1.197 176.567 177.584 0.299 0.000 1.094 134 A CA -0.767 51.437 52.037 0.277 0.000 0.764 134 A CB 0.868 19.931 19.000 0.105 0.000 1.230 134 A HN 0.728 nan 8.150 nan 0.000 0.448 135 I N 2.745 123.443 120.570 0.213 0.000 2.304 135 I HA 0.249 4.419 4.170 0.000 0.000 0.291 135 I C -0.775 175.355 176.117 0.022 0.000 1.018 135 I CA -0.036 61.306 61.300 0.071 0.000 1.260 135 I CB 0.932 38.895 38.000 -0.061 0.000 1.390 135 I HN 0.454 nan 8.210 nan 0.000 0.475 136 L N 7.294 128.499 121.223 -0.029 0.000 2.298 136 L HA 0.535 4.876 4.340 0.000 0.000 0.284 136 L C -0.029 176.861 176.870 0.033 0.000 1.013 136 L CA -0.545 54.178 54.840 -0.194 0.000 0.824 136 L CB 1.341 43.131 42.059 -0.450 0.000 1.221 136 L HN 0.572 nan 8.230 nan 0.000 0.418 137 R N 3.112 123.667 120.500 0.093 0.000 2.338 137 R HA 0.449 4.789 4.340 0.000 0.000 0.317 137 R C -1.240 175.088 176.300 0.047 0.000 0.968 137 R CA -0.509 55.663 56.100 0.121 0.000 0.849 137 R CB 0.824 31.181 30.300 0.096 0.000 1.128 137 R HN 0.330 nan 8.270 nan 0.000 0.448 138 F N 3.924 124.026 119.950 0.253 0.000 2.423 138 F HA 0.123 4.650 4.527 0.001 0.000 0.356 138 F C 1.587 177.442 175.800 0.091 0.000 1.170 138 F CA -0.283 57.818 58.000 0.167 0.000 1.163 138 F CB 1.347 40.451 39.000 0.174 0.000 1.318 138 F HN 0.668 nan 8.300 nan 0.000 0.569 139 S N 1.276 117.069 115.700 0.155 0.000 2.447 139 S HA -0.129 4.341 4.470 0.000 0.000 0.233 139 S C 1.710 176.364 174.600 0.091 0.000 1.006 139 S CA 0.660 58.919 58.200 0.098 0.000 0.957 139 S CB -0.099 63.132 63.200 0.051 0.000 0.773 139 S HN 0.482 nan 8.310 nan 0.000 0.507 140 L N 0.901 122.188 121.223 0.107 0.000 2.270 140 L HA 0.369 4.709 4.340 0.000 0.000 0.210 140 L C 1.935 178.850 176.870 0.077 0.000 1.104 140 L CA 1.062 55.948 54.840 0.076 0.000 0.804 140 L CB -0.731 41.368 42.059 0.067 0.000 0.937 140 L HN 0.375 nan 8.230 nan 0.000 0.450 141 L N -1.267 120.025 121.223 0.115 0.000 2.567 141 L HA 0.141 4.481 4.340 0.000 0.000 0.225 141 L C 0.629 177.545 176.870 0.075 0.000 1.119 141 L CA -0.057 54.834 54.840 0.085 0.000 0.871 141 L CB -0.328 41.783 42.059 0.086 0.000 1.036 141 L HN 0.301 nan 8.230 nan 0.000 0.459 142 N N 2.079 120.832 118.700 0.088 0.000 2.725 142 N HA -0.224 4.516 4.740 0.000 0.000 0.251 142 N C -0.442 175.090 175.510 0.037 0.000 1.031 142 N CA 0.695 53.779 53.050 0.057 0.000 0.720 142 N CB -0.807 37.697 38.487 0.028 0.000 0.930 142 N HN 0.540 nan 8.380 nan 0.000 0.543 143 E N -0.359 119.894 120.200 0.089 0.000 2.222 143 E HA 0.541 4.892 4.350 0.000 0.000 0.267 143 E C -0.791 175.813 176.600 0.007 0.000 0.884 143 E CA -0.723 55.674 56.400 -0.006 0.000 0.764 143 E CB 1.528 31.265 29.700 0.062 0.000 1.169 143 E HN 0.195 nan 8.360 nan 0.000 0.413 144 T N 2.098 116.500 114.554 -0.254 0.000 2.881 144 T HA 0.461 4.812 4.350 0.000 0.000 0.290 144 T C -1.374 173.116 174.700 -0.350 0.000 1.000 144 T CA -0.661 61.350 62.100 -0.149 0.000 0.978 144 T CB 0.447 69.273 68.868 -0.069 0.000 0.997 144 T HN 0.270 nan 8.240 nan 0.000 0.443 145 Y N 1.153 121.492 120.300 0.064 0.000 2.499 145 Y HA 0.658 5.208 4.550 0.001 0.000 0.347 145 Y C -0.260 175.635 175.900 -0.009 0.000 0.987 145 Y CA -1.291 56.828 58.100 0.032 0.000 1.044 145 Y CB 1.683 40.171 38.460 0.048 0.000 1.245 145 Y HN 0.534 nan 8.280 nan 0.000 0.461 146 L N 3.840 125.147 121.223 0.139 0.000 2.289 146 L HA 0.661 5.001 4.340 0.000 0.000 0.285 146 L C -1.601 175.343 176.870 0.124 0.000 1.049 146 L CA -0.878 53.987 54.840 0.041 0.000 0.804 146 L CB 0.923 42.879 42.059 -0.172 0.000 1.195 146 L HN 0.652 nan 8.230 nan 0.000 0.428 147 L N 4.590 125.901 121.223 0.146 0.000 2.372 147 L HA 0.421 4.761 4.340 0.000 0.000 0.274 147 L C -0.619 176.422 176.870 0.286 0.000 0.988 147 L CA -0.268 54.656 54.840 0.139 0.000 0.833 147 L CB 1.554 43.632 42.059 0.031 0.000 1.236 147 L HN 0.666 nan 8.230 nan 0.000 0.410 148 D N 3.404 124.026 120.400 0.370 0.000 2.506 148 D HA 0.143 4.783 4.640 0.000 0.000 0.234 148 D C 1.323 177.831 176.300 0.347 0.000 1.143 148 D CA 1.038 55.310 54.000 0.454 0.000 0.871 148 D CB 1.531 42.599 40.800 0.445 0.000 1.190 148 D HN 0.752 nan 8.370 nan 0.000 0.459 149 A N 2.879 125.859 122.820 0.267 0.000 1.986 149 A HA -0.235 4.085 4.320 0.000 0.000 0.220 149 A C 2.220 179.856 177.584 0.088 0.000 1.171 149 A CA 2.313 54.431 52.037 0.135 0.000 0.640 149 A CB -1.036 18.022 19.000 0.096 0.000 0.811 149 A HN 0.686 nan 8.150 nan 0.000 0.451 150 S N -0.475 115.263 115.700 0.062 0.000 2.383 150 S HA -0.257 4.213 4.470 0.000 0.000 0.229 150 S C 1.849 176.395 174.600 -0.090 0.000 1.030 150 S CA 1.407 59.569 58.200 -0.063 0.000 1.002 150 S CB -0.983 62.117 63.200 -0.166 0.000 0.829 150 S HN 0.743 nan 8.310 nan 0.000 0.467 151 H N 0.729 119.884 119.070 0.142 0.000 2.357 151 H HA 0.086 4.643 4.556 0.000 0.000 0.301 151 H C 2.256 177.752 175.328 0.281 0.000 1.082 151 H CA 1.467 57.661 56.048 0.244 0.000 1.342 151 H CB -0.487 29.415 29.762 0.233 0.000 1.389 151 H HN 0.365 nan 8.280 nan 0.000 0.511 152 L N 1.303 122.663 121.223 0.228 0.000 2.056 152 L HA -0.069 4.271 4.340 0.000 0.000 0.207 152 L C 2.293 179.253 176.870 0.151 0.000 1.078 152 L CA 1.139 56.031 54.840 0.088 0.000 0.749 152 L CB -0.747 41.208 42.059 -0.173 0.000 0.901 152 L HN 0.098 nan 8.230 nan 0.000 0.433 153 I N -0.391 120.240 120.570 0.101 0.000 2.163 153 I HA -0.313 3.857 4.170 0.000 0.000 0.243 153 I C 2.586 178.805 176.117 0.169 0.000 1.085 153 I CA 1.262 62.628 61.300 0.110 0.000 1.347 153 I CB -0.723 37.301 38.000 0.040 0.000 1.044 153 I HN 0.347 nan 8.210 nan 0.000 0.408 154 A N 0.257 123.158 122.820 0.135 0.000 1.877 154 A HA -0.223 4.098 4.320 0.000 0.000 0.216 154 A C 2.007 179.613 177.584 0.037 0.000 1.186 154 A CA 1.449 53.517 52.037 0.052 0.000 0.620 154 A CB -1.168 17.821 19.000 -0.018 0.000 0.822 154 A HN 0.503 nan 8.150 nan 0.000 0.443 155 W N -1.703 119.668 121.300 0.118 0.000 2.335 155 W HA -0.145 4.515 4.660 0.001 0.000 0.311 155 W C 2.231 178.837 176.519 0.144 0.000 1.213 155 W CA 1.201 58.617 57.345 0.119 0.000 1.274 155 W CB -0.655 28.878 29.460 0.122 0.000 1.148 155 W HN 0.580 nan 8.180 nan 0.000 0.498 156 W N 1.174 122.604 121.300 0.217 0.000 2.409 156 W HA -0.174 4.486 4.660 0.000 0.000 0.299 156 W C 1.994 178.572 176.519 0.099 0.000 1.203 156 W CA 1.682 59.115 57.345 0.146 0.000 1.298 156 W CB -0.516 28.994 29.460 0.082 0.000 1.127 156 W HN -0.291 nan 8.180 nan 0.000 0.528 157 N N 0.472 119.399 118.700 0.378 0.000 2.381 157 N HA -0.150 4.590 4.740 0.000 0.000 0.182 157 N C 1.426 176.951 175.510 0.025 0.000 1.025 157 N CA 1.181 54.353 53.050 0.203 0.000 0.888 157 N CB -0.494 38.116 38.487 0.206 0.000 0.965 157 N HN 0.276 nan 8.380 nan 0.000 0.438 158 K N 1.047 121.442 120.400 -0.009 0.000 2.365 158 K HA -0.003 4.317 4.320 0.000 0.000 0.199 158 K C 1.734 178.285 176.600 -0.082 0.000 1.045 158 K CA 0.524 56.763 56.287 -0.079 0.000 0.962 158 K CB 0.187 32.584 32.500 -0.171 0.000 0.759 158 K HN 0.216 nan 8.250 nan 0.000 0.469 159 Q N 0.441 120.177 119.800 -0.107 0.000 2.135 159 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 159 Q C 1.561 177.488 176.000 -0.122 0.000 0.981 159 Q CA 1.794 57.515 55.803 -0.136 0.000 0.856 159 Q CB -0.019 28.548 28.738 -0.284 0.000 0.902 159 Q HN 0.424 nan 8.270 nan 0.000 0.425 160 E N 0.361 120.483 120.200 -0.129 0.000 2.147 160 E HA -0.237 4.113 4.350 0.000 0.000 0.199 160 E C 1.790 178.357 176.600 -0.056 0.000 1.005 160 E CA 1.244 57.590 56.400 -0.090 0.000 0.810 160 E CB -0.176 29.488 29.700 -0.060 0.000 0.736 160 E HN 0.378 nan 8.360 nan 0.000 0.460 161 A N -0.081 122.709 122.820 -0.050 0.000 2.030 161 A HA 0.280 4.600 4.320 0.000 0.000 0.215 161 A C 1.807 179.371 177.584 -0.034 0.000 1.164 161 A CA 1.032 53.047 52.037 -0.036 0.000 0.697 161 A CB 0.389 19.367 19.000 -0.036 0.000 0.827 161 A HN 0.363 nan 8.150 nan 0.000 0.457 162 G N -1.979 106.798 108.800 -0.039 0.000 2.407 162 G HA2 0.230 4.190 3.960 0.000 0.000 0.210 162 G HA3 0.230 4.190 3.960 0.000 0.000 0.210 162 G C 0.572 175.458 174.900 -0.023 0.000 1.015 162 G CA 0.004 45.087 45.100 -0.028 0.000 0.807 162 G HN 1.069 nan 8.290 nan 0.000 0.539 163 G N 0.595 109.374 108.800 -0.035 0.000 2.630 163 G HA2 0.463 4.424 3.960 0.000 0.000 0.236 163 G HA3 0.463 4.424 3.960 0.000 0.000 0.236 163 G C 0.755 175.670 174.900 0.025 0.000 1.248 163 G CA 0.241 45.327 45.100 -0.024 0.000 0.844 163 G HN 0.927 nan 8.290 nan 0.000 0.588 164 R N 0.042 120.596 120.500 0.090 0.000 2.827 164 R HA 0.259 4.599 4.340 0.000 0.000 0.269 164 R C -0.061 176.318 176.300 0.132 0.000 1.048 164 R CA -0.268 55.907 56.100 0.125 0.000 1.173 164 R CB 0.414 30.823 30.300 0.182 0.000 1.070 164 R HN 0.234 nan 8.270 nan 0.000 0.498 165 K N 0.009 120.470 120.400 0.101 0.000 2.410 165 K HA 0.125 4.445 4.320 0.000 0.000 0.200 165 K C -0.679 175.994 176.600 0.122 0.000 1.023 165 K CA 0.117 56.452 56.287 0.080 0.000 1.149 165 K CB 0.518 33.044 32.500 0.043 0.000 0.859 165 K HN 0.748 nan 8.250 nan 0.000 0.514 166 S N -1.274 114.520 115.700 0.156 0.000 2.550 166 S HA 0.528 4.999 4.470 0.000 0.000 0.270 166 S C -0.572 174.066 174.600 0.064 0.000 1.145 166 S CA -1.074 57.210 58.200 0.139 0.000 0.852 166 S CB 1.095 64.353 63.200 0.095 0.000 1.119 166 S HN 0.026 nan 8.310 nan 0.000 0.465 167 I N 2.389 122.929 120.570 -0.050 0.000 2.312 167 I HA 0.343 4.513 4.170 0.000 0.000 0.291 167 I C -2.349 173.585 176.117 -0.304 0.000 1.031 167 I CA -2.303 58.698 61.300 -0.498 0.000 1.293 167 I CB 0.917 38.595 38.000 -0.536 0.000 1.403 167 I HN 0.402 nan 8.210 nan 0.000 0.484 168 P HA -0.001 nan 4.420 nan 0.000 0.268 168 P C 0.349 177.533 177.300 -0.193 0.000 1.208 168 P CA -0.254 62.741 63.100 -0.175 0.000 0.777 168 P CB 0.842 32.466 31.700 -0.126 0.000 0.875 169 K N 1.731 122.043 120.400 -0.147 0.000 2.217 169 K HA -0.178 4.143 4.320 0.000 0.000 0.202 169 K C 1.713 178.138 176.600 -0.291 0.000 1.051 169 K CA 1.316 57.464 56.287 -0.233 0.000 0.952 169 K CB -0.066 32.184 32.500 -0.416 0.000 0.736 169 K HN 0.265 nan 8.250 nan 0.000 0.453 170 Q N 0.701 120.366 119.800 -0.225 0.000 2.112 170 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 170 Q C 1.840 177.688 176.000 -0.252 0.000 0.987 170 Q CA 2.159 57.839 55.803 -0.205 0.000 0.858 170 Q CB -0.130 28.527 28.738 -0.135 0.000 0.905 170 Q HN 0.385 nan 8.270 nan 0.000 0.420 171 E N 0.693 120.727 120.200 -0.276 0.000 2.051 171 E HA -0.176 4.174 4.350 0.000 0.000 0.192 171 E C 1.628 177.997 176.600 -0.386 0.000 0.991 171 E CA 1.373 57.569 56.400 -0.339 0.000 0.799 171 E CB -0.333 29.147 29.700 -0.366 0.000 0.748 171 E HN 0.441 nan 8.360 nan 0.000 0.449 172 I N 0.575 120.914 120.570 -0.385 0.000 2.226 172 I HA -0.238 3.932 4.170 0.000 0.000 0.245 172 I C 2.428 178.228 176.117 -0.529 0.000 1.100 172 I CA 1.636 62.679 61.300 -0.429 0.000 1.374 172 I CB -0.390 37.371 38.000 -0.398 0.000 1.057 172 I HN 0.212 nan 8.210 nan 0.000 0.413 173 E N 0.453 120.346 120.200 -0.512 0.000 2.051 173 E HA -0.241 4.109 4.350 0.000 0.000 0.192 173 E C 2.348 178.793 176.600 -0.258 0.000 0.991 173 E CA 1.026 57.205 56.400 -0.368 0.000 0.799 173 E CB -0.091 29.454 29.700 -0.259 0.000 0.748 173 E HN 0.332 nan 8.360 nan 0.000 0.449 174 R N -0.251 120.084 120.500 -0.275 0.000 2.066 174 R HA -0.100 4.240 4.340 0.000 0.000 0.232 174 R C 1.584 177.788 176.300 -0.160 0.000 1.131 174 R CA 1.542 57.501 56.100 -0.235 0.000 0.955 174 R CB 0.023 30.113 30.300 -0.349 0.000 0.851 174 R HN 0.343 nan 8.270 nan 0.000 0.432 175 H N -1.955 116.927 119.070 -0.314 0.000 2.740 175 H HA 0.240 4.796 4.556 0.000 0.000 0.265 175 H C 0.679 175.646 175.328 -0.602 0.000 0.978 175 H CA -0.353 55.425 56.048 -0.449 0.000 1.198 175 H CB 1.052 30.428 29.762 -0.643 0.000 1.467 175 H HN 0.225 nan 8.280 nan 0.000 0.511 176 G N -0.489 108.062 108.800 -0.414 0.000 2.642 176 G HA2 0.310 4.270 3.960 0.000 0.000 0.291 176 G HA3 0.310 4.270 3.960 0.000 0.000 0.291 176 G C -0.956 173.627 174.900 -0.529 0.000 1.345 176 G CA -0.421 44.450 45.100 -0.382 0.000 1.043 176 G HN 0.316 nan 8.290 nan 0.000 0.528 177 H N -0.529 118.605 119.070 0.105 0.000 3.018 177 H HA 0.278 4.834 4.556 0.000 0.000 0.334 177 H C -0.573 174.848 175.328 0.155 0.000 0.983 177 H CA -0.580 55.524 56.048 0.093 0.000 1.363 177 H CB 1.623 31.379 29.762 -0.011 0.000 1.668 177 H HN 0.498 nan 8.280 nan 0.000 0.513 178 S N 3.303 119.142 115.700 0.232 0.000 2.546 178 S HA 0.123 4.594 4.470 0.000 0.000 0.290 178 S C 0.381 174.950 174.600 -0.053 0.000 1.290 178 S CA -0.295 57.884 58.200 -0.035 0.000 1.069 178 S CB -0.252 62.925 63.200 -0.039 0.000 0.846 178 S HN 0.404 nan 8.310 nan 0.000 0.495 179 I N 7.268 127.758 120.570 -0.133 0.000 2.354 179 I HA 0.343 4.513 4.170 0.000 0.000 0.292 179 I C -2.057 174.005 176.117 -0.092 0.000 0.989 179 I CA -2.569 58.684 61.300 -0.079 0.000 1.188 179 I CB 1.667 39.636 38.000 -0.052 0.000 1.342 179 I HN 0.464 nan 8.210 nan 0.000 0.457 180 P HA 0.234 nan 4.420 nan 0.000 0.271 180 P C -0.950 176.305 177.300 -0.075 0.000 1.220 180 P CA 0.032 63.087 63.100 -0.075 0.000 0.768 180 P CB 0.536 32.193 31.700 -0.072 0.000 0.848 181 L N 2.269 123.448 121.223 -0.074 0.000 2.334 181 L HA 0.829 5.169 4.340 0.000 0.000 0.276 181 L C 1.094 177.922 176.870 -0.070 0.000 1.014 181 L CA -0.205 54.597 54.840 -0.064 0.000 0.815 181 L CB 1.936 43.968 42.059 -0.046 0.000 1.268 181 L HN 0.621 nan 8.230 nan 0.000 0.428 182 G N 1.191 109.949 108.800 -0.071 0.000 2.927 182 G HA2 0.237 4.197 3.960 0.000 0.000 0.111 182 G HA3 0.237 4.197 3.960 0.000 0.000 0.111 182 G C -1.838 173.070 174.900 0.014 0.000 1.198 182 G CA -0.056 45.009 45.100 -0.057 0.000 1.382 182 G HN 0.546 nan 8.290 nan 0.000 0.663 183 Y N -1.237 118.977 120.300 -0.142 0.000 2.571 183 Y HA 0.743 5.295 4.550 0.002 0.000 0.341 183 Y C -0.065 175.661 175.900 -0.291 0.000 1.076 183 Y CA -0.964 57.024 58.100 -0.188 0.000 1.029 183 Y CB 1.222 39.605 38.460 -0.130 0.000 1.308 183 Y HN 0.688 nan 8.280 nan 0.000 0.461 184 Q N 1.549 121.171 119.800 -0.297 0.000 2.454 184 Q HA -0.147 4.193 4.340 0.000 0.000 0.341 184 Q C -2.611 172.764 176.000 -1.041 0.000 1.437 184 Q CA 0.461 55.753 55.803 -0.852 0.000 0.935 184 Q CB -1.024 27.475 28.738 -0.398 0.000 1.164 184 Q HN 0.644 nan 8.270 nan 0.000 0.373 185 P HA 0.183 nan 4.420 nan 0.000 0.284 185 P C 0.134 177.219 177.300 -0.358 0.000 1.287 185 P CA -0.495 62.157 63.100 -0.748 0.000 0.824 185 P CB 0.764 32.023 31.700 -0.735 0.000 1.180 186 R N -0.309 120.059 120.500 -0.219 0.000 2.073 186 R HA -0.033 4.307 4.340 0.000 0.000 0.234 186 R C 0.116 176.362 176.300 -0.090 0.000 1.134 186 R CA 1.335 57.373 56.100 -0.102 0.000 0.952 186 R CB -0.946 29.328 30.300 -0.044 0.000 0.850 186 R HN 0.368 nan 8.270 nan 0.000 0.433 187 L N 1.607 122.783 121.223 -0.078 0.000 2.353 187 L HA 0.217 4.557 4.340 0.000 0.000 0.270 187 L C -0.437 176.436 176.870 0.005 0.000 1.003 187 L CA -0.361 54.474 54.840 -0.008 0.000 0.862 187 L CB 1.553 43.653 42.059 0.069 0.000 1.221 187 L HN -0.182 nan 8.230 nan 0.000 0.430 188 D N 1.486 121.865 120.400 -0.035 0.000 2.688 188 D HA -0.022 4.618 4.640 0.000 0.000 0.228 188 D C 1.076 177.372 176.300 -0.007 0.000 1.116 188 D CA -0.034 53.955 54.000 -0.019 0.000 1.023 188 D CB 0.238 41.009 40.800 -0.049 0.000 1.100 188 D HN 0.516 nan 8.370 nan 0.000 0.487 189 Y N -0.187 120.130 120.300 0.027 0.000 2.395 189 Y HA 0.006 4.556 4.550 -0.001 0.000 0.293 189 Y C 1.735 177.520 175.900 -0.192 0.000 1.123 189 Y CA 0.205 58.228 58.100 -0.127 0.000 1.227 189 Y CB -0.328 37.996 38.460 -0.227 0.000 1.012 189 Y HN 0.051 nan 8.280 nan 0.000 0.552 190 I N 1.578 121.743 120.570 -0.675 0.000 2.335 190 I HA -0.271 3.900 4.170 0.000 0.000 0.251 190 I C 2.628 178.507 176.117 -0.396 0.000 1.129 190 I CA 1.827 62.685 61.300 -0.737 0.000 1.402 190 I CB -1.421 35.762 38.000 -1.363 0.000 1.069 190 I HN 0.573 nan 8.210 nan 0.000 0.424 191 S N 0.280 115.843 115.700 -0.227 0.000 2.383 191 S HA -0.085 4.385 4.470 0.000 0.000 0.227 191 S C 2.059 176.605 174.600 -0.089 0.000 1.026 191 S CA 0.982 59.112 58.200 -0.118 0.000 0.981 191 S CB -0.847 62.311 63.200 -0.071 0.000 0.818 191 S HN 0.223 nan 8.310 nan 0.000 0.472 192 V N 1.723 121.576 119.914 -0.102 0.000 2.358 192 V HA -0.099 4.021 4.120 0.000 0.000 0.246 192 V C 2.694 178.724 176.094 -0.106 0.000 1.047 192 V CA 1.483 63.714 62.300 -0.115 0.000 1.035 192 V CB -0.810 30.945 31.823 -0.113 0.000 0.658 192 V HN 0.447 nan 8.190 nan 0.000 0.452 193 V N 0.351 120.228 119.914 -0.061 0.000 2.282 193 V HA -0.361 3.759 4.120 0.000 0.000 0.249 193 V C 2.209 178.515 176.094 0.354 0.000 1.057 193 V CA 2.596 65.001 62.300 0.174 0.000 1.032 193 V CB -0.746 31.135 31.823 0.097 0.000 0.645 193 V HN 0.584 nan 8.190 nan 0.000 0.447 194 D N -0.088 120.436 120.400 0.207 0.000 2.104 194 D HA -0.174 4.466 4.640 0.000 0.000 0.194 194 D C 2.035 178.473 176.300 0.231 0.000 0.994 194 D CA 1.763 55.935 54.000 0.287 0.000 0.830 194 D CB -0.226 40.634 40.800 0.101 0.000 0.959 194 D HN 0.579 nan 8.370 nan 0.000 0.452 195 N N -0.935 117.804 118.700 0.065 0.000 2.244 195 N HA -0.096 4.645 4.740 0.000 0.000 0.183 195 N C 1.448 176.897 175.510 -0.101 0.000 1.016 195 N CA 0.407 53.446 53.050 -0.017 0.000 0.866 195 N CB 0.406 38.848 38.487 -0.074 0.000 0.980 195 N HN 0.044 nan 8.380 nan 0.000 0.430 196 V N -0.638 119.161 119.914 -0.191 0.000 2.575 196 V HA -0.067 4.053 4.120 0.000 0.000 0.242 196 V C 0.875 176.709 176.094 -0.433 0.000 1.045 196 V CA 1.205 63.232 62.300 -0.456 0.000 1.065 196 V CB -0.309 31.029 31.823 -0.809 0.000 0.717 196 V HN 0.288 nan 8.190 nan 0.000 0.467 197 Y N -2.197 118.085 120.300 -0.029 0.000 2.442 197 Y HA 0.412 4.962 4.550 0.000 0.000 0.250 197 Y C 0.760 176.401 175.900 -0.431 0.000 1.113 197 Y CA -0.388 57.602 58.100 -0.184 0.000 1.273 197 Y CB 0.392 38.738 38.460 -0.189 0.000 1.138 197 Y HN 0.130 nan 8.280 nan 0.000 0.522 198 F N 0.000 120.037 119.950 0.144 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.056 58.000 0.094 0.000 1.383 198 F CB 0.000 39.061 39.000 0.101 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574