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 2gil_1_C DATA FIRST_RESID 14 DATA SEQUENCE FKLVFLGEQS VGKTSLITRF MYDSFDNTYQ ATIGIDFLSK TMYLEDRTVR DATA SEQUENCE LQLWDTAGQE RFRSLIPSYI RDSTVAVVVY DITNVNSFQQ TTKWIDDVRT DATA SEQUENCE ERGSDVIIML VGNKTDLADK RQVSIEEGER KAKELNVMFI ETSAKAGYNV DATA SEQUENCE KQLFRRVAAA L 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 14 F HA 0.000 nan 4.527 nan 0.000 0.279 14 F C 0.000 175.899 175.800 0.166 0.000 0.967 14 F CA 0.000 58.067 58.000 0.112 0.000 1.383 14 F CB 0.000 39.058 39.000 0.097 0.000 1.145 15 K N 2.374 122.922 120.400 0.246 0.000 2.450 15 K HA 0.672 4.992 4.320 -0.000 0.000 0.257 15 K C -1.309 175.466 176.600 0.291 0.000 0.953 15 K CA -0.822 55.688 56.287 0.371 0.000 0.844 15 K CB 2.514 35.276 32.500 0.437 0.000 1.103 15 K HN 0.081 nan 8.250 nan 0.000 0.429 16 L N 2.766 124.204 121.223 0.358 0.000 2.296 16 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 16 L C -0.802 176.339 176.870 0.452 0.000 1.023 16 L CA -0.712 54.291 54.840 0.270 0.000 0.812 16 L CB 1.883 44.093 42.059 0.253 0.000 1.223 16 L HN 0.358 nan 8.230 nan 0.000 0.421 17 V N 4.523 124.610 119.914 0.289 0.000 2.459 17 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 17 V C -0.946 175.253 176.094 0.175 0.000 1.029 17 V CA -0.385 62.108 62.300 0.322 0.000 0.874 17 V CB 1.375 33.319 31.823 0.202 0.000 0.985 17 V HN 0.476 nan 8.190 nan 0.000 0.438 18 F N 6.957 126.938 119.950 0.051 0.000 2.410 18 F HA 0.658 5.185 4.527 -0.000 0.000 0.349 18 F C 0.170 175.893 175.800 -0.129 0.000 1.117 18 F CA -0.324 57.651 58.000 -0.043 0.000 1.104 18 F CB 1.396 40.381 39.000 -0.026 0.000 1.122 18 F HN 0.303 nan 8.300 nan 0.000 0.483 19 L N 2.416 123.544 121.223 -0.158 0.000 2.323 19 L HA 1.009 5.349 4.340 -0.000 0.000 0.265 19 L C 0.104 176.551 176.870 -0.704 0.000 1.012 19 L CA -0.915 53.616 54.840 -0.516 0.000 0.820 19 L CB 2.205 43.967 42.059 -0.496 0.000 1.334 19 L HN 0.738 nan 8.230 nan 0.000 0.427 20 G N 0.059 108.081 108.800 -1.297 0.000 2.347 20 G HA2 0.095 4.055 3.960 -0.000 0.000 0.321 20 G HA3 0.095 4.055 3.960 -0.000 0.000 0.321 20 G C -1.589 173.119 174.900 -0.319 0.000 1.412 20 G CA -0.936 43.660 45.100 -0.840 0.000 0.990 20 G HN 0.335 nan 8.290 nan 0.000 0.637 21 E N 0.690 120.942 120.200 0.087 0.000 2.422 21 E HA 0.161 4.511 4.350 -0.000 0.000 0.260 21 E C 0.930 177.616 176.600 0.145 0.000 1.108 21 E CA -0.258 56.286 56.400 0.240 0.000 0.943 21 E CB 0.588 30.450 29.700 0.269 0.000 0.961 21 E HN 0.738 nan 8.360 nan 0.000 0.443 22 Q N 0.182 120.090 119.800 0.181 0.000 2.392 22 Q HA -0.007 4.333 4.340 -0.000 0.000 0.262 22 Q C -0.222 175.824 176.000 0.077 0.000 1.003 22 Q CA 0.285 56.193 55.803 0.175 0.000 0.888 22 Q CB 0.965 29.857 28.738 0.257 0.000 1.260 22 Q HN 0.514 nan 8.270 nan 0.000 0.435 23 S N 0.339 116.041 115.700 0.004 0.000 3.018 23 S HA -0.182 4.288 4.470 -0.000 0.000 0.274 23 S C 0.804 175.340 174.600 -0.107 0.000 1.300 23 S CA 0.868 58.904 58.200 -0.273 0.000 1.179 23 S CB -2.180 60.750 63.200 -0.449 0.000 1.427 23 S HN 0.860 nan 8.310 nan 0.000 0.668 24 V N -1.504 118.410 119.914 0.000 0.000 2.951 24 V HA 0.588 4.708 4.120 -0.000 0.000 0.255 24 V C 1.605 177.720 176.094 0.034 0.000 1.088 24 V CA 1.561 63.880 62.300 0.030 0.000 1.109 24 V CB -0.168 31.698 31.823 0.072 0.000 0.724 24 V HN 1.578 nan 8.190 nan 0.000 0.471 25 G N 0.046 108.878 108.800 0.053 0.000 2.147 25 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.128 25 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.128 25 G C 0.531 175.486 174.900 0.092 0.000 1.026 25 G CA 0.213 45.365 45.100 0.086 0.000 0.693 25 G HN 0.428 nan 8.290 nan 0.000 0.499 26 K N -0.163 120.287 120.400 0.083 0.000 2.002 26 K HA -0.069 4.251 4.320 -0.000 0.000 0.209 26 K C 2.531 179.080 176.600 -0.086 0.000 1.048 26 K CA 1.954 58.291 56.287 0.084 0.000 0.930 26 K CB -0.291 32.270 32.500 0.102 0.000 0.714 26 K HN 0.283 nan 8.250 nan 0.000 0.438 27 T N 0.868 115.392 114.554 -0.050 0.000 2.821 27 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 27 T C 2.098 176.770 174.700 -0.047 0.000 1.046 27 T CA 1.420 63.469 62.100 -0.085 0.000 1.139 27 T CB -0.136 68.704 68.868 -0.046 0.000 0.871 27 T HN 0.137 nan 8.240 nan 0.000 0.454 28 S N 1.277 116.991 115.700 0.025 0.000 2.383 28 S HA 0.064 4.533 4.470 -0.000 0.000 0.227 28 S C 2.014 176.700 174.600 0.143 0.000 1.026 28 S CA 0.716 58.977 58.200 0.102 0.000 0.981 28 S CB -0.419 62.916 63.200 0.223 0.000 0.818 28 S HN 0.354 nan 8.310 nan 0.000 0.472 29 L N 0.920 122.208 121.223 0.108 0.000 2.017 29 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 29 L C 2.185 179.141 176.870 0.143 0.000 1.073 29 L CA 1.232 56.166 54.840 0.157 0.000 0.745 29 L CB -0.567 41.621 42.059 0.215 0.000 0.894 29 L HN 0.302 nan 8.230 nan 0.000 0.432 30 I N -0.735 119.797 120.570 -0.063 0.000 2.226 30 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 30 I C 2.448 178.579 176.117 0.022 0.000 1.100 30 I CA 1.553 62.805 61.300 -0.079 0.000 1.374 30 I CB -0.480 37.356 38.000 -0.274 0.000 1.057 30 I HN 0.253 nan 8.210 nan 0.000 0.413 31 T N -0.034 114.547 114.554 0.046 0.000 2.857 31 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 31 T C 1.971 176.750 174.700 0.132 0.000 1.048 31 T CA 1.128 63.295 62.100 0.112 0.000 1.139 31 T CB -0.215 68.672 68.868 0.032 0.000 0.874 31 T HN 0.152 nan 8.240 nan 0.000 0.455 32 R N 0.958 121.542 120.500 0.139 0.000 2.073 32 R HA -0.014 4.326 4.340 -0.000 0.000 0.234 32 R C 1.933 178.287 176.300 0.090 0.000 1.134 32 R CA 1.397 57.582 56.100 0.143 0.000 0.952 32 R CB -1.165 29.247 30.300 0.188 0.000 0.850 32 R HN 0.388 nan 8.270 nan 0.000 0.433 33 F N -0.139 119.751 119.950 -0.100 0.000 2.113 33 F HA -0.074 4.452 4.527 -0.000 0.000 0.297 33 F C 1.845 177.446 175.800 -0.331 0.000 1.103 33 F CA 1.525 59.351 58.000 -0.289 0.000 1.248 33 F CB -0.128 38.431 39.000 -0.735 0.000 0.999 33 F HN -0.009 nan 8.300 nan 0.000 0.475 34 M N -1.716 117.647 119.600 -0.395 0.000 2.349 34 M HA -0.079 4.401 4.480 -0.000 0.000 0.266 34 M C 0.833 176.636 176.300 -0.829 0.000 1.076 34 M CA 1.417 56.311 55.300 -0.677 0.000 1.126 34 M CB -0.988 31.296 32.600 -0.528 0.000 1.392 34 M HN 0.260 nan 8.290 nan 0.000 0.440 35 Y N -1.340 118.837 120.300 -0.205 0.000 2.610 35 Y HA 0.166 4.716 4.550 -0.000 0.000 0.254 35 Y C 0.231 176.069 175.900 -0.104 0.000 1.110 35 Y CA -1.157 56.856 58.100 -0.145 0.000 1.238 35 Y CB 0.360 38.754 38.460 -0.111 0.000 1.322 35 Y HN 0.181 nan 8.280 nan 0.000 0.547 36 D N 1.689 122.087 120.400 -0.003 0.000 2.686 36 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 36 D C -0.391 175.948 176.300 0.066 0.000 1.160 36 D CA 1.248 55.256 54.000 0.014 0.000 0.645 36 D CB -0.666 40.117 40.800 -0.028 0.000 1.039 36 D HN 0.351 nan 8.370 nan 0.000 0.423 37 S N -0.789 114.974 115.700 0.104 0.000 2.627 37 S HA 0.814 5.284 4.470 -0.000 0.000 0.283 37 S C -0.820 173.892 174.600 0.187 0.000 1.127 37 S CA -1.118 57.150 58.200 0.113 0.000 0.863 37 S CB 2.374 65.610 63.200 0.061 0.000 1.121 37 S HN 0.308 nan 8.310 nan 0.000 0.479 38 F N 1.044 121.001 119.950 0.012 0.000 2.581 38 F HA 0.655 5.182 4.527 -0.000 0.000 0.311 38 F C -1.811 173.993 175.800 0.007 0.000 1.113 38 F CA -0.429 57.579 58.000 0.014 0.000 0.935 38 F CB 1.956 40.968 39.000 0.021 0.000 1.232 38 F HN 0.753 nan 8.300 nan 0.000 0.445 39 D N 3.831 123.704 120.400 -0.877 0.000 2.502 39 D HA 0.306 4.946 4.640 -0.000 0.000 0.249 39 D C 0.280 176.084 176.300 -0.827 0.000 1.092 39 D CA -0.315 53.322 54.000 -0.604 0.000 0.839 39 D CB 1.240 41.851 40.800 -0.315 0.000 1.264 39 D HN 0.525 nan 8.370 nan 0.000 0.511 40 N N 1.289 119.801 118.700 -0.314 0.000 2.223 40 N HA -0.072 4.668 4.740 -0.000 0.000 0.185 40 N C 0.040 175.522 175.510 -0.048 0.000 1.016 40 N CA 0.827 53.847 53.050 -0.049 0.000 0.863 40 N CB 0.038 38.593 38.487 0.114 0.000 0.983 40 N HN 0.433 nan 8.380 nan 0.000 0.429 41 T N 1.605 116.119 114.554 -0.067 0.000 2.834 41 T HA -0.041 4.309 4.350 -0.000 0.000 0.298 41 T C -0.124 174.591 174.700 0.025 0.000 0.966 41 T CA -0.164 61.931 62.100 -0.009 0.000 1.141 41 T CB 0.258 69.110 68.868 -0.026 0.000 0.905 41 T HN 0.047 nan 8.240 nan 0.000 0.535 42 Y N 3.889 124.155 120.300 -0.057 0.000 2.480 42 Y HA 0.255 4.804 4.550 -0.000 0.000 0.341 42 Y C 0.337 176.212 175.900 -0.042 0.000 1.031 42 Y CA -1.154 56.918 58.100 -0.045 0.000 1.295 42 Y CB 0.308 38.764 38.460 -0.008 0.000 1.162 42 Y HN 0.583 nan 8.280 nan 0.000 0.523 43 Q N 5.974 125.636 119.800 -0.230 0.000 2.456 43 Q HA 0.639 4.979 4.340 -0.000 0.000 0.252 43 Q C -0.854 174.876 176.000 -0.450 0.000 1.042 43 Q CA -0.784 54.807 55.803 -0.354 0.000 0.766 43 Q CB 0.634 29.262 28.738 -0.184 0.000 1.196 43 Q HN 0.905 nan 8.270 nan 0.000 0.504 44 A N 2.969 125.335 122.820 -0.755 0.000 2.540 44 A HA 0.168 4.488 4.320 -0.000 0.000 0.239 44 A C 0.107 177.570 177.584 -0.202 0.000 1.061 44 A CA 0.230 51.989 52.037 -0.463 0.000 0.758 44 A CB 0.293 19.074 19.000 -0.365 0.000 0.991 44 A HN 0.697 nan 8.150 nan 0.000 0.502 45 T N 3.343 117.821 114.554 -0.127 0.000 2.814 45 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 45 T C 0.273 174.783 174.700 -0.317 0.000 0.956 45 T CA 0.358 62.354 62.100 -0.174 0.000 1.123 45 T CB -0.061 68.721 68.868 -0.144 0.000 0.902 45 T HN 0.396 nan 8.240 nan 0.000 0.528 46 I N 3.647 124.028 120.570 -0.315 0.000 2.291 46 I HA 0.462 4.632 4.170 -0.000 0.000 0.292 46 I C 1.354 177.115 176.117 -0.593 0.000 1.064 46 I CA -0.284 60.739 61.300 -0.461 0.000 1.269 46 I CB -0.166 37.785 38.000 -0.083 0.000 1.418 46 I HN 0.913 nan 8.210 nan 0.000 0.485 47 G N 6.862 114.922 108.800 -1.233 0.000 2.536 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.277 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.277 47 G C -0.410 174.303 174.900 -0.313 0.000 1.155 47 G CA -0.191 44.597 45.100 -0.519 0.000 0.960 47 G HN 0.506 nan 8.290 nan 0.000 0.544 48 I N 2.004 122.467 120.570 -0.179 0.000 2.497 48 I HA 0.419 4.589 4.170 -0.000 0.000 0.284 48 I C -1.286 174.786 176.117 -0.075 0.000 1.060 48 I CA -0.559 60.623 61.300 -0.197 0.000 1.071 48 I CB 2.008 39.680 38.000 -0.547 0.000 1.216 48 I HN 0.349 nan 8.210 nan 0.000 0.442 49 D N 5.202 125.576 120.400 -0.043 0.000 2.193 49 D HA 0.464 5.104 4.640 -0.000 0.000 0.249 49 D C -0.985 175.341 176.300 0.045 0.000 1.034 49 D CA -0.053 53.947 54.000 -0.001 0.000 0.902 49 D CB 2.196 42.965 40.800 -0.052 0.000 1.182 49 D HN 0.229 nan 8.370 nan 0.000 0.436 50 F N 1.535 121.386 119.950 -0.164 0.000 2.563 50 F HA 0.577 5.104 4.527 -0.000 0.000 0.316 50 F C -1.817 173.840 175.800 -0.238 0.000 1.076 50 F CA -1.002 56.802 58.000 -0.326 0.000 0.921 50 F CB 1.435 40.134 39.000 -0.502 0.000 1.209 50 F HN 0.121 nan 8.300 nan 0.000 0.462 51 L N 4.591 125.118 121.223 -1.160 0.000 2.493 51 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 51 L C -1.384 174.917 176.870 -0.949 0.000 0.954 51 L CA -0.230 54.161 54.840 -0.749 0.000 0.844 51 L CB 1.878 43.730 42.059 -0.346 0.000 1.302 51 L HN 0.689 nan 8.230 nan 0.000 0.405 52 S N 4.235 119.598 115.700 -0.561 0.000 2.566 52 S HA 0.943 5.413 4.470 -0.000 0.000 0.298 52 S C -0.902 173.587 174.600 -0.185 0.000 1.083 52 S CA -0.578 57.421 58.200 -0.334 0.000 0.978 52 S CB 2.090 65.213 63.200 -0.128 0.000 1.073 52 S HN 0.840 nan 8.310 nan 0.000 0.491 53 K N 1.044 121.356 120.400 -0.147 0.000 2.600 53 K HA 0.280 4.600 4.320 -0.000 0.000 0.262 53 K C -1.269 175.255 176.600 -0.127 0.000 0.935 53 K CA -0.318 55.887 56.287 -0.137 0.000 0.866 53 K CB 1.649 34.031 32.500 -0.197 0.000 1.354 53 K HN 0.983 nan 8.250 nan 0.000 0.419 54 T N 1.738 116.226 114.554 -0.109 0.000 2.856 54 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 54 T C 0.288 174.924 174.700 -0.107 0.000 0.980 54 T CA -0.653 61.381 62.100 -0.111 0.000 1.091 54 T CB 0.593 69.414 68.868 -0.079 0.000 0.936 54 T HN 0.637 nan 8.240 nan 0.000 0.503 55 M N 1.622 121.162 119.600 -0.100 0.000 2.813 55 M HA 0.545 5.025 4.480 -0.000 0.000 0.270 55 M C -1.897 174.418 176.300 0.024 0.000 1.267 55 M CA -1.424 53.844 55.300 -0.053 0.000 0.822 55 M CB 1.760 34.298 32.600 -0.103 0.000 1.671 55 M HN 0.506 nan 8.290 nan 0.000 0.468 56 Y N 1.823 122.078 120.300 -0.075 0.000 2.425 56 Y HA 0.675 5.225 4.550 -0.000 0.000 0.347 56 Y C -1.557 174.344 175.900 0.002 0.000 0.976 56 Y CA -0.590 57.486 58.100 -0.040 0.000 1.190 56 Y CB 0.732 39.170 38.460 -0.038 0.000 1.136 56 Y HN 0.584 nan 8.280 nan 0.000 0.517 57 L N 5.984 127.077 121.223 -0.217 0.000 2.376 57 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 57 L C -0.267 176.484 176.870 -0.199 0.000 0.987 57 L CA -0.664 54.127 54.840 -0.082 0.000 0.828 57 L CB 1.382 43.490 42.059 0.081 0.000 1.249 57 L HN 0.683 nan 8.230 nan 0.000 0.409 58 E N 3.497 123.618 120.200 -0.133 0.000 2.202 58 E HA -0.269 4.080 4.350 -0.000 0.000 0.169 58 E C -0.394 176.067 176.600 -0.232 0.000 1.536 58 E CA 0.952 57.279 56.400 -0.121 0.000 0.664 58 E CB -0.523 29.157 29.700 -0.033 0.000 1.064 58 E HN 0.800 nan 8.360 nan 0.000 0.327 59 D N -1.423 118.717 120.400 -0.433 0.000 3.028 59 D HA -0.223 4.417 4.640 -0.000 0.000 0.207 59 D C 0.239 176.252 176.300 -0.478 0.000 1.100 59 D CA 1.964 55.728 54.000 -0.394 0.000 0.995 59 D CB -0.613 40.138 40.800 -0.082 0.000 1.108 59 D HN 0.730 nan 8.370 nan 0.000 0.421 60 R N -1.655 118.435 120.500 -0.684 0.000 2.707 60 R HA 0.638 4.978 4.340 -0.000 0.000 0.272 60 R C -0.774 175.351 176.300 -0.291 0.000 1.011 60 R CA -0.823 55.083 56.100 -0.324 0.000 0.893 60 R CB 1.456 31.683 30.300 -0.122 0.000 1.233 60 R HN -0.056 nan 8.270 nan 0.000 0.464 61 T N 1.233 115.775 114.554 -0.021 0.000 2.851 61 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 61 T C -0.107 174.522 174.700 -0.119 0.000 0.977 61 T CA -0.250 61.853 62.100 0.006 0.000 1.126 61 T CB 0.252 69.157 68.868 0.063 0.000 0.916 61 T HN 0.501 nan 8.240 nan 0.000 0.529 62 V N 3.358 123.141 119.914 -0.219 0.000 2.789 62 V HA 0.681 4.801 4.120 -0.000 0.000 0.311 62 V C -0.405 175.417 176.094 -0.453 0.000 1.073 62 V CA -1.459 60.552 62.300 -0.482 0.000 0.921 62 V CB 1.807 33.087 31.823 -0.905 0.000 1.009 62 V HN 0.892 nan 8.190 nan 0.000 0.426 63 R N 2.970 123.202 120.500 -0.446 0.000 2.198 63 R HA 0.660 5.000 4.340 -0.000 0.000 0.339 63 R C -1.325 174.814 176.300 -0.269 0.000 1.020 63 R CA -0.615 55.330 56.100 -0.259 0.000 0.864 63 R CB 0.795 31.038 30.300 -0.096 0.000 1.105 63 R HN 0.794 nan 8.270 nan 0.000 0.463 64 L N 4.097 125.231 121.223 -0.149 0.000 2.305 64 L HA 0.282 4.622 4.340 -0.000 0.000 0.281 64 L C 0.003 176.923 176.870 0.083 0.000 1.085 64 L CA 0.331 55.268 54.840 0.160 0.000 0.813 64 L CB 1.529 43.727 42.059 0.231 0.000 1.157 64 L HN 0.525 nan 8.230 nan 0.000 0.436 65 Q N 5.021 124.926 119.800 0.175 0.000 2.363 65 Q HA 0.596 4.935 4.340 -0.000 0.000 0.265 65 Q C -1.412 174.536 176.000 -0.087 0.000 1.032 65 Q CA -0.369 55.416 55.803 -0.032 0.000 0.746 65 Q CB 1.920 30.828 28.738 0.283 0.000 1.237 65 Q HN 0.497 nan 8.270 nan 0.000 0.475 66 L N 1.747 122.682 121.223 -0.479 0.000 2.333 66 L HA 0.583 4.923 4.340 -0.000 0.000 0.280 66 L C -1.081 175.586 176.870 -0.338 0.000 1.004 66 L CA -0.763 53.976 54.840 -0.168 0.000 0.820 66 L CB 1.057 43.090 42.059 -0.043 0.000 1.247 66 L HN 0.499 nan 8.230 nan 0.000 0.416 67 W N 1.922 123.327 121.300 0.174 0.000 2.329 67 W HA 0.352 5.012 4.660 -0.000 0.000 0.312 67 W C -0.160 176.405 176.519 0.077 0.000 1.054 67 W CA -0.393 57.042 57.345 0.151 0.000 1.245 67 W CB 1.052 30.619 29.460 0.179 0.000 1.255 67 W HN 0.307 nan 8.180 nan 0.000 0.436 68 D N 2.897 123.383 120.400 0.142 0.000 2.412 68 D HA 0.196 4.836 4.640 -0.000 0.000 0.224 68 D C 0.086 176.391 176.300 0.008 0.000 1.093 68 D CA -0.078 53.948 54.000 0.044 0.000 0.850 68 D CB 0.879 41.639 40.800 -0.067 0.000 1.046 68 D HN 0.291 nan 8.370 nan 0.000 0.507 69 T N 0.487 115.054 114.554 0.022 0.000 2.918 69 T HA 0.714 5.064 4.350 -0.000 0.000 0.283 69 T C 0.207 174.868 174.700 -0.066 0.000 1.001 69 T CA -0.976 61.103 62.100 -0.034 0.000 1.041 69 T CB 1.544 70.421 68.868 0.014 0.000 1.028 69 T HN 0.315 nan 8.240 nan 0.000 0.511 70 A N 1.284 124.031 122.820 -0.122 0.000 2.320 70 A HA 0.620 4.940 4.320 -0.000 0.000 0.287 70 A C 1.449 179.098 177.584 0.108 0.000 1.181 70 A CA -0.301 51.662 52.037 -0.123 0.000 0.831 70 A CB 0.048 18.697 19.000 -0.585 0.000 1.102 70 A HN 1.168 nan 8.150 nan 0.000 0.513 71 G N 1.217 110.105 108.800 0.146 0.000 2.511 71 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 71 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 71 G C 0.681 175.795 174.900 0.357 0.000 1.133 71 G CA 0.041 45.283 45.100 0.236 0.000 0.792 71 G HN 0.807 nan 8.290 nan 0.000 0.539 72 Q N 0.095 120.125 119.800 0.383 0.000 2.333 72 Q HA 0.023 4.363 4.340 -0.000 0.000 0.299 72 Q C 1.298 177.485 176.000 0.313 0.000 1.067 72 Q CA 0.099 56.122 55.803 0.368 0.000 0.943 72 Q CB 0.844 29.842 28.738 0.432 0.000 1.233 72 Q HN 0.414 nan 8.270 nan 0.000 0.401 73 E N 2.827 123.135 120.200 0.179 0.000 2.097 73 E HA -0.269 4.080 4.350 -0.000 0.000 0.196 73 E C 1.565 178.182 176.600 0.029 0.000 1.000 73 E CA 2.149 58.614 56.400 0.107 0.000 0.804 73 E CB 0.099 29.834 29.700 0.059 0.000 0.740 73 E HN 0.614 nan 8.360 nan 0.000 0.454 74 R N -0.936 119.494 120.500 -0.115 0.000 2.249 74 R HA -0.108 4.231 4.340 -0.000 0.000 0.230 74 R C 1.276 177.331 176.300 -0.407 0.000 1.121 74 R CA 1.557 57.456 56.100 -0.336 0.000 0.997 74 R CB -0.462 29.512 30.300 -0.543 0.000 0.867 74 R HN 0.209 nan 8.270 nan 0.000 0.465 75 F N 0.248 120.260 119.950 0.103 0.000 2.720 75 F HA 0.344 4.871 4.527 -0.000 0.000 0.301 75 F C 1.954 177.841 175.800 0.146 0.000 1.103 75 F CA -0.662 57.410 58.000 0.119 0.000 1.291 75 F CB 0.017 39.091 39.000 0.123 0.000 1.086 75 F HN -0.244 nan 8.300 nan 0.000 0.592 76 R N 0.793 121.466 120.500 0.288 0.000 2.190 76 R HA -0.258 4.082 4.340 -0.000 0.000 0.255 76 R C 2.204 178.617 176.300 0.188 0.000 1.143 76 R CA 2.097 58.338 56.100 0.236 0.000 0.965 76 R CB -1.670 28.703 30.300 0.122 0.000 0.889 76 R HN 0.423 nan 8.270 nan 0.000 0.448 77 S N 0.303 116.086 115.700 0.139 0.000 2.515 77 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 77 S C 2.053 176.731 174.600 0.130 0.000 0.987 77 S CA 0.599 58.861 58.200 0.103 0.000 0.936 77 S CB -0.269 62.969 63.200 0.063 0.000 0.766 77 S HN 0.264 nan 8.310 nan 0.000 0.528 78 L N 0.310 121.655 121.223 0.203 0.000 2.270 78 L HA 0.251 4.590 4.340 -0.000 0.000 0.210 78 L C 2.213 179.250 176.870 0.278 0.000 1.104 78 L CA 0.565 55.550 54.840 0.242 0.000 0.804 78 L CB -0.478 41.780 42.059 0.332 0.000 0.937 78 L HN 0.283 nan 8.230 nan 0.000 0.450 79 I N -0.114 120.630 120.570 0.290 0.000 2.546 79 I HA -0.101 4.069 4.170 -0.000 0.000 0.255 79 I C -0.422 175.820 176.117 0.210 0.000 1.163 79 I CA 0.523 62.023 61.300 0.334 0.000 1.457 79 I CB -1.416 36.804 38.000 0.367 0.000 1.092 79 I HN 0.149 nan 8.210 nan 0.000 0.434 80 P HA -0.253 nan 4.420 nan 0.000 0.217 80 P C 1.930 179.195 177.300 -0.058 0.000 1.151 80 P CA 2.117 65.238 63.100 0.034 0.000 0.849 80 P CB -0.104 31.602 31.700 0.011 0.000 0.787 81 S N -1.857 113.745 115.700 -0.162 0.000 2.355 81 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 81 S C 1.981 176.281 174.600 -0.501 0.000 1.031 81 S CA 1.116 59.086 58.200 -0.383 0.000 0.993 81 S CB -1.792 61.050 63.200 -0.597 0.000 0.859 81 S HN 0.155 nan 8.310 nan 0.000 0.453 82 Y N 1.624 121.798 120.300 -0.211 0.000 2.314 82 Y HA 0.195 4.745 4.550 -0.000 0.000 0.293 82 Y C 2.345 178.076 175.900 -0.282 0.000 1.129 82 Y CA 0.657 58.514 58.100 -0.404 0.000 1.201 82 Y CB -0.493 37.757 38.460 -0.351 0.000 0.999 82 Y HN 0.238 nan 8.280 nan 0.000 0.541 83 I N 0.064 120.631 120.570 -0.006 0.000 2.208 83 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 83 I C 2.311 178.400 176.117 -0.045 0.000 1.097 83 I CA 1.428 62.730 61.300 0.004 0.000 1.363 83 I CB -0.409 37.621 38.000 0.051 0.000 1.051 83 I HN 0.187 nan 8.210 nan 0.000 0.413 84 R N 0.394 120.842 120.500 -0.087 0.000 2.105 84 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 84 R C 1.738 177.990 176.300 -0.079 0.000 1.135 84 R CA 1.906 57.956 56.100 -0.083 0.000 0.967 84 R CB -0.433 29.801 30.300 -0.109 0.000 0.861 84 R HN 0.307 nan 8.270 nan 0.000 0.442 85 D N -0.000 120.322 120.400 -0.129 0.000 2.347 85 D HA 0.019 4.659 4.640 -0.000 0.000 0.215 85 D C -0.370 175.931 176.300 0.002 0.000 0.976 85 D CA 0.447 54.394 54.000 -0.089 0.000 0.884 85 D CB 0.327 41.003 40.800 -0.207 0.000 0.915 85 D HN -0.021 nan 8.370 nan 0.000 0.526 86 S N -1.311 114.388 115.700 -0.001 0.000 2.525 86 S HA 0.210 4.680 4.470 -0.000 0.000 0.290 86 S C 1.290 175.917 174.600 0.045 0.000 1.152 86 S CA -0.406 57.837 58.200 0.071 0.000 1.072 86 S CB 1.721 64.971 63.200 0.082 0.000 1.027 86 S HN 0.309 nan 8.310 nan 0.000 0.500 87 T N -0.842 113.743 114.554 0.053 0.000 3.043 87 T HA 0.152 4.502 4.350 -0.000 0.000 0.263 87 T C 0.376 175.044 174.700 -0.053 0.000 1.094 87 T CA 0.288 62.388 62.100 0.000 0.000 1.127 87 T CB -0.094 68.774 68.868 -0.000 0.000 0.905 87 T HN 0.320 nan 8.240 nan 0.000 0.490 88 V N 1.109 120.988 119.914 -0.059 0.000 2.686 88 V HA 0.771 4.891 4.120 -0.000 0.000 0.306 88 V C -0.530 175.503 176.094 -0.102 0.000 1.065 88 V CA -1.278 60.950 62.300 -0.121 0.000 0.894 88 V CB 1.553 33.246 31.823 -0.216 0.000 1.004 88 V HN 0.565 nan 8.190 nan 0.000 0.424 89 A N 4.174 126.919 122.820 -0.124 0.000 2.303 89 A HA 0.854 5.174 4.320 -0.000 0.000 0.320 89 A C -0.828 176.603 177.584 -0.256 0.000 1.192 89 A CA -0.550 51.405 52.037 -0.137 0.000 0.821 89 A CB 1.503 20.471 19.000 -0.054 0.000 1.188 89 A HN 0.725 nan 8.150 nan 0.000 0.492 90 V N 3.780 123.432 119.914 -0.437 0.000 2.328 90 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 90 V C -0.296 175.536 176.094 -0.437 0.000 1.021 90 V CA -0.438 61.484 62.300 -0.630 0.000 0.838 90 V CB 1.213 32.192 31.823 -1.407 0.000 0.999 90 V HN 0.606 nan 8.190 nan 0.000 0.447 91 V N 6.381 126.158 119.914 -0.229 0.000 2.333 91 V HA 0.420 4.540 4.120 -0.000 0.000 0.274 91 V C 0.028 176.109 176.094 -0.023 0.000 1.028 91 V CA -0.441 61.793 62.300 -0.111 0.000 0.851 91 V CB 1.572 33.411 31.823 0.028 0.000 1.000 91 V HN 0.600 nan 8.190 nan 0.000 0.456 92 V N 6.330 126.225 119.914 -0.032 0.000 2.547 92 V HA 0.610 4.729 4.120 -0.000 0.000 0.299 92 V C -0.450 175.749 176.094 0.175 0.000 1.040 92 V CA -0.646 61.678 62.300 0.040 0.000 0.913 92 V CB 1.451 33.293 31.823 0.031 0.000 0.992 92 V HN 0.866 nan 8.190 nan 0.000 0.449 93 Y N 0.672 121.031 120.300 0.097 0.000 2.693 93 Y HA 0.829 5.379 4.550 -0.000 0.000 0.331 93 Y C -0.809 175.156 175.900 0.109 0.000 1.092 93 Y CA -1.811 56.374 58.100 0.141 0.000 1.131 93 Y CB 1.271 39.889 38.460 0.264 0.000 1.318 93 Y HN 0.505 nan 8.280 nan 0.000 0.510 94 D N 1.202 121.718 120.400 0.192 0.000 2.381 94 D HA 0.196 4.836 4.640 -0.000 0.000 0.235 94 D C 0.606 176.989 176.300 0.139 0.000 1.068 94 D CA -0.638 53.401 54.000 0.065 0.000 0.832 94 D CB 1.204 42.055 40.800 0.086 0.000 1.101 94 D HN 0.717 nan 8.370 nan 0.000 0.515 95 I N 1.706 122.278 120.570 0.003 0.000 2.850 95 I HA -0.081 4.089 4.170 -0.000 0.000 0.266 95 I C 1.592 177.751 176.117 0.070 0.000 1.257 95 I CA 1.505 62.846 61.300 0.070 0.000 1.465 95 I CB -0.739 37.255 38.000 -0.009 0.000 1.091 95 I HN 0.360 nan 8.210 nan 0.000 0.467 96 T N -2.404 112.185 114.554 0.058 0.000 3.100 96 T HA 0.092 4.442 4.350 -0.000 0.000 0.253 96 T C 0.797 175.540 174.700 0.071 0.000 1.118 96 T CA -0.019 62.111 62.100 0.049 0.000 1.058 96 T CB -0.489 68.396 68.868 0.029 0.000 0.953 96 T HN 0.430 nan 8.240 nan 0.000 0.515 97 N N 1.020 119.789 118.700 0.115 0.000 2.573 97 N HA 0.254 4.993 4.740 -0.000 0.000 0.262 97 N C 0.797 176.414 175.510 0.180 0.000 1.029 97 N CA -0.306 52.819 53.050 0.126 0.000 0.882 97 N CB 1.818 40.375 38.487 0.117 0.000 1.204 97 N HN -0.035 nan 8.380 nan 0.000 0.519 98 V N 3.179 123.181 119.914 0.147 0.000 2.287 98 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 98 V C 2.436 178.645 176.094 0.192 0.000 1.053 98 V CA 1.789 64.196 62.300 0.179 0.000 1.027 98 V CB -0.658 31.241 31.823 0.126 0.000 0.646 98 V HN 0.754 nan 8.190 nan 0.000 0.447 99 N N 0.678 119.460 118.700 0.138 0.000 2.094 99 N HA -0.253 4.487 4.740 -0.000 0.000 0.191 99 N C 2.053 177.653 175.510 0.149 0.000 1.023 99 N CA 2.152 55.272 53.050 0.117 0.000 0.857 99 N CB -0.033 38.512 38.487 0.096 0.000 1.013 99 N HN 0.632 nan 8.380 nan 0.000 0.426 100 S N -0.256 115.565 115.700 0.202 0.000 2.383 100 S HA -0.138 4.332 4.470 -0.000 0.000 0.227 100 S C 1.933 176.706 174.600 0.288 0.000 1.026 100 S CA 0.534 58.886 58.200 0.253 0.000 0.981 100 S CB -0.815 62.545 63.200 0.266 0.000 0.818 100 S HN 0.426 nan 8.310 nan 0.000 0.472 101 F N 2.468 122.462 119.950 0.073 0.000 2.146 101 F HA 0.072 4.599 4.527 -0.000 0.000 0.298 101 F C 2.518 178.236 175.800 -0.138 0.000 1.096 101 F CA 1.619 59.480 58.000 -0.230 0.000 1.275 101 F CB -0.752 38.054 39.000 -0.323 0.000 1.008 101 F HN 0.224 nan 8.300 nan 0.000 0.480 102 Q N -0.593 119.129 119.800 -0.129 0.000 2.364 102 Q HA -0.152 4.188 4.340 -0.000 0.000 0.207 102 Q C 1.765 177.679 176.000 -0.145 0.000 0.970 102 Q CA 0.824 56.501 55.803 -0.210 0.000 0.888 102 Q CB -0.070 28.634 28.738 -0.057 0.000 0.951 102 Q HN 0.446 nan 8.270 nan 0.000 0.469 103 Q N -0.805 118.979 119.800 -0.027 0.000 2.424 103 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 103 Q C 2.034 178.099 176.000 0.110 0.000 0.933 103 Q CA 1.206 57.031 55.803 0.037 0.000 0.929 103 Q CB 0.185 29.023 28.738 0.166 0.000 1.037 103 Q HN 0.511 nan 8.270 nan 0.000 0.511 104 T N -2.432 112.162 114.554 0.066 0.000 2.833 104 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 104 T C 1.864 176.588 174.700 0.040 0.000 1.054 104 T CA 1.683 63.861 62.100 0.131 0.000 1.135 104 T CB -0.326 68.556 68.868 0.023 0.000 0.869 104 T HN 0.078 nan 8.240 nan 0.000 0.466 105 T N 1.807 116.304 114.554 -0.096 0.000 2.652 105 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 105 T C 1.840 176.504 174.700 -0.061 0.000 1.039 105 T CA 1.582 63.631 62.100 -0.086 0.000 1.153 105 T CB -0.364 68.427 68.868 -0.129 0.000 0.863 105 T HN 0.488 nan 8.240 nan 0.000 0.428 106 K N -0.206 120.123 120.400 -0.118 0.000 2.034 106 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 106 K C 2.131 178.610 176.600 -0.201 0.000 1.051 106 K CA 1.897 58.058 56.287 -0.209 0.000 0.931 106 K CB -0.354 31.942 32.500 -0.340 0.000 0.715 106 K HN 0.473 nan 8.250 nan 0.000 0.446 107 W N 1.017 122.309 121.300 -0.013 0.000 2.333 107 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 107 W C 2.149 178.665 176.519 -0.007 0.000 1.215 107 W CA 0.937 58.285 57.345 0.004 0.000 1.278 107 W CB -0.393 29.080 29.460 0.022 0.000 1.154 107 W HN 0.073 nan 8.180 nan 0.000 0.486 108 I N 0.070 120.766 120.570 0.210 0.000 2.194 108 I HA -0.353 3.816 4.170 -0.000 0.000 0.246 108 I C 2.403 178.551 176.117 0.053 0.000 1.093 108 I CA 1.774 63.137 61.300 0.104 0.000 1.355 108 I CB -0.769 37.268 38.000 0.062 0.000 1.046 108 I HN 0.061 nan 8.210 nan 0.000 0.413 109 D N 1.264 121.675 120.400 0.017 0.000 2.133 109 D HA -0.238 4.402 4.640 -0.000 0.000 0.195 109 D C 1.606 177.903 176.300 -0.004 0.000 0.997 109 D CA 1.714 55.706 54.000 -0.013 0.000 0.840 109 D CB -0.166 40.605 40.800 -0.049 0.000 0.947 109 D HN 0.305 nan 8.370 nan 0.000 0.452 110 D N -0.246 120.159 120.400 0.009 0.000 2.219 110 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 110 D C 2.261 178.591 176.300 0.051 0.000 0.970 110 D CA 0.314 54.327 54.000 0.022 0.000 0.851 110 D CB -0.033 40.787 40.800 0.034 0.000 0.943 110 D HN 0.206 nan 8.370 nan 0.000 0.488 111 V N 1.060 121.016 119.914 0.070 0.000 2.283 111 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 111 V C 2.471 178.578 176.094 0.023 0.000 1.039 111 V CA 1.347 63.679 62.300 0.054 0.000 1.016 111 V CB -0.295 31.562 31.823 0.056 0.000 0.650 111 V HN 0.114 nan 8.190 nan 0.000 0.449 112 R N 0.662 121.171 120.500 0.016 0.000 2.092 112 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 112 R C 2.409 178.707 176.300 -0.003 0.000 1.119 112 R CA 1.887 57.989 56.100 0.003 0.000 0.970 112 R CB -0.878 29.421 30.300 -0.001 0.000 0.864 112 R HN 0.726 nan 8.270 nan 0.000 0.440 113 T N -1.210 113.341 114.554 -0.005 0.000 3.007 113 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 113 T C 1.628 176.323 174.700 -0.010 0.000 1.107 113 T CA 0.820 62.914 62.100 -0.010 0.000 1.118 113 T CB 0.164 69.022 68.868 -0.016 0.000 0.889 113 T HN 0.049 nan 8.240 nan 0.000 0.506 114 E N 0.497 120.694 120.200 -0.005 0.000 2.244 114 E HA 0.203 4.553 4.350 -0.000 0.000 0.196 114 E C 2.302 178.897 176.600 -0.009 0.000 0.939 114 E CA 0.230 56.625 56.400 -0.008 0.000 0.884 114 E CB 0.182 29.878 29.700 -0.007 0.000 0.850 114 E HN 0.343 nan 8.360 nan 0.000 0.481 115 R N -0.281 120.216 120.500 -0.005 0.000 2.279 115 R HA 0.141 4.481 4.340 -0.000 0.000 0.195 115 R C 1.274 177.571 176.300 -0.006 0.000 0.905 115 R CA 0.622 56.718 56.100 -0.006 0.000 1.044 115 R CB 0.656 30.953 30.300 -0.003 0.000 1.056 115 R HN 0.187 nan 8.270 nan 0.000 0.535 116 G N 1.030 109.826 108.800 -0.006 0.000 2.629 116 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.313 116 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.313 116 G C 0.685 175.580 174.900 -0.007 0.000 1.217 116 G CA 1.162 46.258 45.100 -0.007 0.000 0.994 116 G HN 0.410 nan 8.290 nan 0.000 0.549 117 S N -0.137 115.558 115.700 -0.007 0.000 2.535 117 S HA 0.285 4.755 4.470 -0.000 0.000 0.214 117 S C 0.732 175.326 174.600 -0.009 0.000 0.980 117 S CA 1.133 59.328 58.200 -0.008 0.000 0.907 117 S CB 0.492 63.688 63.200 -0.007 0.000 0.790 117 S HN 0.483 nan 8.310 nan 0.000 0.510 118 D N 1.810 122.206 120.400 -0.008 0.000 3.038 118 D HA 0.423 5.063 4.640 -0.000 0.000 0.243 118 D C -0.596 175.698 176.300 -0.011 0.000 1.245 118 D CA 0.171 54.167 54.000 -0.007 0.000 0.871 118 D CB 0.594 41.392 40.800 -0.003 0.000 1.089 118 D HN 0.226 nan 8.370 nan 0.000 0.464 119 V N 0.437 120.341 119.914 -0.017 0.000 3.012 119 V HA 0.419 4.539 4.120 -0.000 0.000 0.307 119 V C -1.473 174.597 176.094 -0.039 0.000 1.166 119 V CA -0.952 61.332 62.300 -0.026 0.000 0.974 119 V CB 2.035 33.846 31.823 -0.020 0.000 1.040 119 V HN -0.086 nan 8.190 nan 0.000 0.428 120 I N 6.502 127.035 120.570 -0.062 0.000 2.321 120 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 120 I C -0.100 175.963 176.117 -0.090 0.000 0.998 120 I CA 0.185 61.438 61.300 -0.078 0.000 1.227 120 I CB 1.364 39.299 38.000 -0.109 0.000 1.368 120 I HN 0.386 nan 8.210 nan 0.000 0.466 121 I N 6.650 127.177 120.570 -0.072 0.000 2.378 121 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 121 I C -0.430 175.638 176.117 -0.082 0.000 0.992 121 I CA -0.742 60.512 61.300 -0.076 0.000 1.154 121 I CB 1.698 39.679 38.000 -0.033 0.000 1.315 121 I HN 0.473 nan 8.210 nan 0.000 0.448 122 M N 7.819 127.337 119.600 -0.137 0.000 2.114 122 M HA 0.413 4.893 4.480 -0.000 0.000 0.332 122 M C -1.497 174.747 176.300 -0.093 0.000 1.014 122 M CA -0.634 54.583 55.300 -0.137 0.000 0.956 122 M CB 1.297 33.746 32.600 -0.252 0.000 1.551 122 M HN 0.456 nan 8.290 nan 0.000 0.427 123 L N 6.934 128.179 121.223 0.037 0.000 2.281 123 L HA 0.627 4.967 4.340 -0.000 0.000 0.285 123 L C -1.384 175.530 176.870 0.074 0.000 1.074 123 L CA -0.015 54.928 54.840 0.170 0.000 0.817 123 L CB 0.842 43.132 42.059 0.385 0.000 1.168 123 L HN 0.582 nan 8.230 nan 0.000 0.434 124 V N 4.915 124.837 119.914 0.013 0.000 2.409 124 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 124 V C 0.649 176.500 176.094 -0.405 0.000 1.020 124 V CA -0.501 61.666 62.300 -0.221 0.000 0.848 124 V CB 1.346 33.047 31.823 -0.203 0.000 0.990 124 V HN 0.892 nan 8.190 nan 0.000 0.430 125 G N 3.852 112.282 108.800 -0.618 0.000 2.457 125 G HA2 0.248 4.207 3.960 -0.000 0.000 0.316 125 G HA3 0.248 4.207 3.960 -0.000 0.000 0.316 125 G C -0.228 174.359 174.900 -0.522 0.000 1.030 125 G CA -0.307 44.192 45.100 -1.002 0.000 1.073 125 G HN 0.671 nan 8.290 nan 0.000 0.430 126 N N 1.733 120.170 118.700 -0.437 0.000 2.489 126 N HA 0.286 5.026 4.740 -0.000 0.000 0.284 126 N C 0.041 175.473 175.510 -0.129 0.000 1.158 126 N CA -0.583 52.350 53.050 -0.195 0.000 0.965 126 N CB 0.546 38.973 38.487 -0.100 0.000 1.195 126 N HN 0.450 nan 8.380 nan 0.000 0.506 127 K N -0.246 120.110 120.400 -0.073 0.000 3.338 127 K HA -0.114 4.206 4.320 -0.000 0.000 0.281 127 K C 0.839 177.406 176.600 -0.056 0.000 1.286 127 K CA 0.741 56.996 56.287 -0.052 0.000 0.824 127 K CB -2.170 30.313 32.500 -0.029 0.000 1.480 127 K HN 0.865 nan 8.250 nan 0.000 0.522 128 T N -1.218 113.300 114.554 -0.059 0.000 2.977 128 T HA -0.182 4.168 4.350 -0.000 0.000 0.271 128 T C 1.488 176.148 174.700 -0.067 0.000 1.105 128 T CA 1.534 63.602 62.100 -0.054 0.000 1.116 128 T CB -0.271 68.573 68.868 -0.040 0.000 0.878 128 T HN 0.434 nan 8.240 nan 0.000 0.509 129 D N 1.878 122.232 120.400 -0.077 0.000 2.263 129 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 129 D C 1.108 177.369 176.300 -0.064 0.000 0.971 129 D CA 0.520 54.469 54.000 -0.085 0.000 0.867 129 D CB -0.436 40.300 40.800 -0.107 0.000 0.929 129 D HN 0.444 nan 8.370 nan 0.000 0.492 130 L N 1.041 122.235 121.223 -0.049 0.000 2.727 130 L HA 0.327 4.667 4.340 -0.000 0.000 0.237 130 L C 1.854 178.708 176.870 -0.027 0.000 1.370 130 L CA -0.519 54.302 54.840 -0.031 0.000 1.248 130 L CB 0.341 42.389 42.059 -0.019 0.000 1.556 130 L HN -0.043 nan 8.230 nan 0.000 0.420 131 A N -0.044 122.756 122.820 -0.034 0.000 1.930 131 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 131 A C 1.854 179.426 177.584 -0.020 0.000 1.175 131 A CA 1.434 53.452 52.037 -0.031 0.000 0.627 131 A CB -0.129 18.847 19.000 -0.041 0.000 0.815 131 A HN 0.488 nan 8.150 nan 0.000 0.443 132 D N -0.234 120.155 120.400 -0.017 0.000 2.178 132 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 132 D C 1.580 177.877 176.300 -0.005 0.000 0.980 132 D CA 1.182 55.176 54.000 -0.011 0.000 0.842 132 D CB -0.163 40.632 40.800 -0.009 0.000 0.948 132 D HN 0.484 nan 8.370 nan 0.000 0.472 133 K N 0.248 120.645 120.400 -0.004 0.000 2.404 133 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 133 K C 0.767 177.371 176.600 0.006 0.000 1.023 133 K CA -0.320 55.968 56.287 0.003 0.000 1.094 133 K CB 0.522 33.025 32.500 0.005 0.000 0.841 133 K HN -0.033 nan 8.250 nan 0.000 0.523 134 R N 1.475 121.975 120.500 -0.000 0.000 2.504 134 R HA -0.113 4.226 4.340 -0.000 0.000 0.291 134 R C 0.443 176.746 176.300 0.005 0.000 0.974 134 R CA 0.637 56.738 56.100 0.001 0.000 1.077 134 R CB 0.459 30.755 30.300 -0.006 0.000 0.926 134 R HN 0.077 nan 8.270 nan 0.000 0.407 135 Q N 2.632 122.439 119.800 0.011 0.000 2.280 135 Q HA 0.164 4.503 4.340 -0.000 0.000 0.244 135 Q C -0.452 175.537 176.000 -0.018 0.000 0.847 135 Q CA 0.308 56.117 55.803 0.010 0.000 0.945 135 Q CB 1.295 30.052 28.738 0.032 0.000 1.115 135 Q HN 0.426 nan 8.270 nan 0.000 0.513 136 V N 2.307 122.196 119.914 -0.041 0.000 2.448 136 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 136 V C 0.280 176.309 176.094 -0.107 0.000 1.025 136 V CA -0.740 61.464 62.300 -0.159 0.000 0.859 136 V CB 1.652 33.270 31.823 -0.341 0.000 0.988 136 V HN 0.199 nan 8.190 nan 0.000 0.431 137 S N 4.678 120.308 115.700 -0.117 0.000 2.614 137 S HA 0.440 4.910 4.470 -0.000 0.000 0.265 137 S C 1.110 175.688 174.600 -0.036 0.000 1.303 137 S CA -0.467 57.699 58.200 -0.056 0.000 1.000 137 S CB 0.809 63.981 63.200 -0.047 0.000 0.935 137 S HN 0.481 nan 8.310 nan 0.000 0.551 138 I N 1.469 122.051 120.570 0.020 0.000 2.179 138 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 138 I C 2.876 178.980 176.117 -0.021 0.000 1.088 138 I CA 1.930 63.278 61.300 0.081 0.000 1.357 138 I CB -0.599 37.464 38.000 0.105 0.000 1.051 138 I HN 0.958 nan 8.210 nan 0.000 0.409 139 E N 1.752 121.928 120.200 -0.041 0.000 2.118 139 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 139 E C 1.757 178.285 176.600 -0.120 0.000 0.992 139 E CA 1.704 58.059 56.400 -0.074 0.000 0.804 139 E CB -0.398 29.277 29.700 -0.042 0.000 0.741 139 E HN 0.598 nan 8.360 nan 0.000 0.458 140 E N 0.548 120.678 120.200 -0.117 0.000 2.072 140 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 140 E C 2.186 178.717 176.600 -0.114 0.000 0.985 140 E CA 0.931 57.269 56.400 -0.103 0.000 0.801 140 E CB -0.253 29.357 29.700 -0.151 0.000 0.750 140 E HN 0.518 nan 8.360 nan 0.000 0.452 141 G N 1.479 110.118 108.800 -0.269 0.000 2.433 141 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.216 141 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.216 141 G C 1.301 175.648 174.900 -0.921 0.000 1.186 141 G CA 0.633 45.511 45.100 -0.370 0.000 0.779 141 G HN 0.195 nan 8.290 nan 0.000 0.543 142 E N -0.076 119.497 120.200 -1.045 0.000 2.118 142 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 142 E C 2.503 178.910 176.600 -0.323 0.000 0.992 142 E CA 0.732 56.696 56.400 -0.727 0.000 0.804 142 E CB -0.132 29.365 29.700 -0.340 0.000 0.741 142 E HN 0.371 nan 8.360 nan 0.000 0.458 143 R N 1.490 121.863 120.500 -0.212 0.000 2.070 143 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 143 R C 2.349 178.605 176.300 -0.073 0.000 1.137 143 R CA 1.744 57.784 56.100 -0.101 0.000 0.945 143 R CB -0.069 30.198 30.300 -0.057 0.000 0.845 143 R HN -0.043 nan 8.270 nan 0.000 0.430 144 K N -0.117 120.255 120.400 -0.046 0.000 2.063 144 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 144 K C 1.922 178.501 176.600 -0.036 0.000 1.048 144 K CA 1.603 57.870 56.287 -0.034 0.000 0.928 144 K CB -0.197 32.296 32.500 -0.012 0.000 0.713 144 K HN 0.268 nan 8.250 nan 0.000 0.442 145 A N 1.429 124.221 122.820 -0.047 0.000 1.902 145 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 145 A C 2.076 179.660 177.584 -0.000 0.000 1.181 145 A CA 1.784 53.831 52.037 0.016 0.000 0.623 145 A CB -0.518 18.528 19.000 0.076 0.000 0.818 145 A HN 0.355 nan 8.150 nan 0.000 0.443 146 K N -0.650 119.731 120.400 -0.033 0.000 2.026 146 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 146 K C 2.081 178.669 176.600 -0.019 0.000 1.048 146 K CA 1.771 58.046 56.287 -0.021 0.000 0.929 146 K CB -0.127 32.355 32.500 -0.031 0.000 0.713 146 K HN 0.448 nan 8.250 nan 0.000 0.439 147 E N 0.771 120.955 120.200 -0.027 0.000 2.085 147 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 147 E C 1.630 178.217 176.600 -0.022 0.000 0.994 147 E CA 1.238 57.622 56.400 -0.026 0.000 0.801 147 E CB -0.007 29.672 29.700 -0.034 0.000 0.743 147 E HN 0.310 nan 8.360 nan 0.000 0.453 148 L N 0.316 121.528 121.223 -0.019 0.000 2.591 148 L HA 0.146 4.486 4.340 -0.000 0.000 0.228 148 L C 0.565 177.433 176.870 -0.003 0.000 1.133 148 L CA 0.011 54.843 54.840 -0.013 0.000 0.880 148 L CB -0.440 41.611 42.059 -0.013 0.000 1.033 148 L HN 0.259 nan 8.230 nan 0.000 0.450 149 N N 1.149 119.849 118.700 -0.000 0.000 2.725 149 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 149 N C -0.422 175.094 175.510 0.010 0.000 1.031 149 N CA 0.429 53.481 53.050 0.003 0.000 0.720 149 N CB -0.325 38.160 38.487 -0.002 0.000 0.930 149 N HN 0.273 nan 8.380 nan 0.000 0.543 150 V N -2.499 117.430 119.914 0.025 0.000 3.113 150 V HA 0.682 4.802 4.120 -0.000 0.000 0.316 150 V C 0.734 176.862 176.094 0.056 0.000 1.125 150 V CA -1.099 61.220 62.300 0.032 0.000 1.026 150 V CB 1.969 33.818 31.823 0.043 0.000 1.080 150 V HN 0.070 nan 8.190 nan 0.000 0.444 151 M N 2.012 121.638 119.600 0.043 0.000 2.202 151 M HA 0.532 5.011 4.480 -0.000 0.000 0.316 151 M C -0.868 175.529 176.300 0.161 0.000 1.138 151 M CA 0.154 55.492 55.300 0.063 0.000 1.151 151 M CB 0.897 33.491 32.600 -0.011 0.000 1.422 151 M HN 0.757 nan 8.290 nan 0.000 0.471 152 F N 1.653 121.598 119.950 -0.010 0.000 2.581 152 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 152 F C -1.664 174.134 175.800 -0.003 0.000 1.113 152 F CA -0.815 57.196 58.000 0.017 0.000 0.935 152 F CB 1.165 40.197 39.000 0.055 0.000 1.232 152 F HN 0.510 nan 8.300 nan 0.000 0.445 153 I N 3.941 123.959 120.570 -0.920 0.000 2.913 153 I HA 0.357 4.527 4.170 -0.000 0.000 0.302 153 I C -1.547 173.998 176.117 -0.954 0.000 1.246 153 I CA -0.469 60.379 61.300 -0.753 0.000 1.010 153 I CB 2.321 40.099 38.000 -0.369 0.000 1.259 153 I HN 0.590 nan 8.210 nan 0.000 0.434 154 E N 3.801 123.680 120.200 -0.535 0.000 2.158 154 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 154 E C -1.145 175.376 176.600 -0.132 0.000 0.911 154 E CA -0.478 55.737 56.400 -0.310 0.000 0.767 154 E CB 2.116 31.750 29.700 -0.109 0.000 1.120 154 E HN 0.640 nan 8.360 nan 0.000 0.405 155 T N -0.888 113.594 114.554 -0.120 0.000 2.907 155 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 155 T C -0.415 174.285 174.700 0.001 0.000 1.066 155 T CA -0.915 61.166 62.100 -0.032 0.000 1.012 155 T CB 1.839 70.673 68.868 -0.056 0.000 1.184 155 T HN 0.202 nan 8.240 nan 0.000 0.522 156 S N -0.465 115.260 115.700 0.041 0.000 2.775 156 S HA 0.580 5.050 4.470 -0.000 0.000 0.277 156 S C 1.110 175.700 174.600 -0.017 0.000 1.156 156 S CA -0.158 58.035 58.200 -0.011 0.000 1.081 156 S CB 0.557 63.738 63.200 -0.032 0.000 1.054 156 S HN 1.137 nan 8.310 nan 0.000 0.482 157 A N 4.949 127.764 122.820 -0.009 0.000 1.978 157 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 157 A C 1.981 179.440 177.584 -0.207 0.000 1.170 157 A CA 1.835 53.893 52.037 0.036 0.000 0.636 157 A CB -0.438 18.691 19.000 0.214 0.000 0.810 157 A HN 0.805 nan 8.150 nan 0.000 0.448 158 K N -0.558 119.479 120.400 -0.604 0.000 2.031 158 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 158 K C 2.020 178.309 176.600 -0.518 0.000 1.049 158 K CA 1.140 56.690 56.287 -1.230 0.000 0.939 158 K CB -0.278 31.530 32.500 -1.154 0.000 0.717 158 K HN 0.333 nan 8.250 nan 0.000 0.438 159 A N 0.101 122.757 122.820 -0.273 0.000 2.072 159 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 159 A C 1.085 178.648 177.584 -0.035 0.000 1.156 159 A CA 0.838 52.800 52.037 -0.125 0.000 0.701 159 A CB -0.334 18.613 19.000 -0.088 0.000 0.816 159 A HN 0.544 nan 8.150 nan 0.000 0.458 160 G N -1.780 107.012 108.800 -0.014 0.000 2.341 160 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.278 160 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.278 160 G C -0.382 174.591 174.900 0.121 0.000 1.111 160 G CA 0.260 45.391 45.100 0.051 0.000 0.982 160 G HN 0.796 nan 8.290 nan 0.000 0.502 161 Y N 0.219 120.505 120.300 -0.022 0.000 2.341 161 Y HA 0.492 5.042 4.550 -0.000 0.000 0.338 161 Y C 1.049 176.942 175.900 -0.012 0.000 0.965 161 Y CA -0.311 57.778 58.100 -0.018 0.000 1.108 161 Y CB 1.102 39.539 38.460 -0.037 0.000 1.180 161 Y HN 0.471 nan 8.280 nan 0.000 0.458 162 N N 1.880 120.260 118.700 -0.534 0.000 2.828 162 N HA -0.271 4.468 4.740 -0.000 0.000 0.248 162 N C 0.497 175.928 175.510 -0.131 0.000 1.044 162 N CA 0.676 53.497 53.050 -0.382 0.000 0.851 162 N CB -0.756 37.528 38.487 -0.339 0.000 1.136 162 N HN 0.391 nan 8.380 nan 0.000 0.572 163 V N 0.084 119.985 119.914 -0.022 0.000 2.323 163 V HA -0.178 3.941 4.120 -0.000 0.000 0.244 163 V C 2.110 178.312 176.094 0.180 0.000 1.041 163 V CA 1.724 64.097 62.300 0.120 0.000 1.025 163 V CB -0.230 31.708 31.823 0.191 0.000 0.656 163 V HN 0.290 nan 8.190 nan 0.000 0.451 164 K N -0.131 120.369 120.400 0.167 0.000 2.148 164 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 164 K C 2.287 178.929 176.600 0.070 0.000 1.050 164 K CA 1.230 57.648 56.287 0.218 0.000 0.942 164 K CB -0.182 32.450 32.500 0.221 0.000 0.724 164 K HN 0.361 nan 8.250 nan 0.000 0.446 165 Q N 0.722 120.510 119.800 -0.019 0.000 2.167 165 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 165 Q C 1.902 177.841 176.000 -0.101 0.000 0.970 165 Q CA 0.802 56.562 55.803 -0.071 0.000 0.855 165 Q CB -0.272 28.385 28.738 -0.135 0.000 0.911 165 Q HN 0.191 nan 8.270 nan 0.000 0.438 166 L N -0.665 120.485 121.223 -0.123 0.000 1.989 166 L HA -0.120 4.219 4.340 -0.000 0.000 0.211 166 L C 1.674 178.339 176.870 -0.342 0.000 1.071 166 L CA 1.857 56.552 54.840 -0.242 0.000 0.749 166 L CB -0.766 41.132 42.059 -0.268 0.000 0.890 166 L HN 0.141 nan 8.230 nan 0.000 0.431 167 F N -0.065 119.667 119.950 -0.363 0.000 2.206 167 F HA -0.056 4.470 4.527 -0.000 0.000 0.298 167 F C 2.607 178.282 175.800 -0.209 0.000 1.090 167 F CA 1.363 59.107 58.000 -0.426 0.000 1.323 167 F CB -0.482 37.862 39.000 -1.094 0.000 1.028 167 F HN 0.015 nan 8.300 nan 0.000 0.492 168 R N 0.141 120.653 120.500 0.020 0.000 2.080 168 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 168 R C 2.305 178.595 176.300 -0.018 0.000 1.137 168 R CA 1.636 57.754 56.100 0.030 0.000 0.943 168 R CB -0.466 29.849 30.300 0.026 0.000 0.846 168 R HN 0.219 nan 8.270 nan 0.000 0.431 169 R N 0.145 120.606 120.500 -0.066 0.000 2.105 169 R HA -0.112 4.227 4.340 -0.000 0.000 0.239 169 R C 2.325 178.562 176.300 -0.105 0.000 1.135 169 R CA 1.366 57.417 56.100 -0.081 0.000 0.967 169 R CB -0.434 29.806 30.300 -0.100 0.000 0.861 169 R HN 0.098 nan 8.270 nan 0.000 0.442 170 V N 0.867 120.684 119.914 -0.161 0.000 2.343 170 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 170 V C 2.405 178.391 176.094 -0.180 0.000 1.051 170 V CA 1.956 64.131 62.300 -0.209 0.000 1.036 170 V CB -0.564 31.064 31.823 -0.326 0.000 0.654 170 V HN 0.418 nan 8.190 nan 0.000 0.451 171 A N -0.246 122.528 122.820 -0.078 0.000 1.972 171 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 171 A C 2.285 179.896 177.584 0.045 0.000 1.169 171 A CA 1.916 53.988 52.037 0.059 0.000 0.635 171 A CB -0.586 18.585 19.000 0.286 0.000 0.810 171 A HN 0.591 nan 8.150 nan 0.000 0.446 172 A N -0.842 121.980 122.820 0.004 0.000 2.167 172 A HA 0.427 4.747 4.320 -0.000 0.000 0.214 172 A C 2.114 179.688 177.584 -0.017 0.000 1.151 172 A CA 1.266 53.303 52.037 0.000 0.000 0.735 172 A CB -0.489 18.506 19.000 -0.008 0.000 0.802 172 A HN 0.924 nan 8.150 nan 0.000 0.467 173 A N -0.797 121.994 122.820 -0.047 0.000 2.178 173 A HA 0.488 4.808 4.320 -0.000 0.000 0.211 173 A C 0.927 178.480 177.584 -0.051 0.000 1.157 173 A CA 0.033 52.038 52.037 -0.054 0.000 0.780 173 A CB -0.214 18.740 19.000 -0.077 0.000 0.828 173 A HN 0.418 nan 8.150 nan 0.000 0.476 174 L N 0.000 121.192 121.223 -0.052 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.819 54.840 -0.034 0.000 0.813 174 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502