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 2re9_1_B DATA FIRST_RESID 17 DATA SEQUENCE LRADGDKPRA HLTVVRQTPT QHFKNQFPAL HWEHELGLAF TKNRMNYTNK DATA SEQUENCE FLLIPESGDY FIYSQVTFRG MTSEcSEIRQ AGRPNKPDSI TVVITKVTDS DATA SEQUENCE YPEPTQLLMG TKSVcEVGSN WFQPIYLGAM FSLQEGDKLM VNVSDISLVD DATA SEQUENCE YTKEDKTFFG AFLL 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.859 176.870 -0.018 0.000 1.165 17 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 17 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 18 R N -0.272 120.217 120.500 -0.019 0.000 2.751 18 R HA 0.765 5.105 4.340 0.001 0.000 0.217 18 R C 0.528 176.821 176.300 -0.011 0.000 1.436 18 R CA 0.485 56.575 56.100 -0.016 0.000 1.006 18 R CB 0.205 30.493 30.300 -0.021 0.000 2.065 18 R HN 0.103 nan 8.270 nan 0.000 0.525 19 A N -0.063 122.752 122.820 -0.008 0.000 2.644 19 A HA 0.048 4.368 4.320 0.001 0.000 0.193 19 A C 0.409 177.994 177.584 0.001 0.000 1.464 19 A CA 0.165 52.200 52.037 -0.003 0.000 1.095 19 A CB 0.339 19.337 19.000 -0.002 0.000 1.405 19 A HN 0.692 nan 8.150 nan 0.000 0.558 20 D N -0.100 120.299 120.400 -0.001 0.000 2.395 20 D HA 0.102 4.742 4.640 0.001 0.000 0.213 20 D C 1.195 177.499 176.300 0.007 0.000 1.110 20 D CA 0.730 54.732 54.000 0.004 0.000 0.835 20 D CB -0.208 40.593 40.800 0.001 0.000 0.965 20 D HN 0.217 nan 8.370 nan 0.000 0.505 21 G N 2.097 110.898 108.800 0.001 0.000 2.882 21 G HA2 -0.171 3.789 3.960 0.001 0.000 0.206 21 G HA3 -0.171 3.789 3.960 0.001 0.000 0.206 21 G C 0.659 175.569 174.900 0.016 0.000 1.155 21 G CA 0.389 45.489 45.100 -0.001 0.000 0.800 21 G HN 0.329 nan 8.290 nan 0.000 0.524 22 D N -0.272 120.143 120.400 0.025 0.000 2.491 22 D HA 0.118 4.758 4.640 0.001 0.000 0.228 22 D C 0.407 176.741 176.300 0.056 0.000 1.183 22 D CA -0.314 53.709 54.000 0.039 0.000 0.827 22 D CB 0.016 40.835 40.800 0.031 0.000 0.989 22 D HN 0.068 nan 8.370 nan 0.000 0.494 23 K N 1.085 121.524 120.400 0.065 0.000 2.172 23 K HA 0.369 4.689 4.320 0.001 0.000 0.276 23 K C -2.619 174.066 176.600 0.142 0.000 1.013 23 K CA -2.045 54.294 56.287 0.085 0.000 0.913 23 K CB 1.163 33.707 32.500 0.073 0.000 1.055 23 K HN -0.061 nan 8.250 nan 0.000 0.461 24 P HA 0.003 nan 4.420 nan 0.000 0.261 24 P C -1.039 176.439 177.300 0.298 0.000 1.183 24 P CA 0.445 63.688 63.100 0.238 0.000 0.761 24 P CB 0.541 32.427 31.700 0.310 0.000 0.785 25 R N 2.204 122.872 120.500 0.281 0.000 2.680 25 R HA 0.891 5.232 4.340 0.001 0.000 0.269 25 R C -1.461 174.945 176.300 0.178 0.000 1.026 25 R CA -0.951 55.342 56.100 0.321 0.000 0.889 25 R CB 2.417 32.964 30.300 0.412 0.000 1.241 25 R HN 0.427 nan 8.270 nan 0.000 0.463 26 A N 0.975 123.767 122.820 -0.045 0.000 2.582 26 A HA 0.491 4.811 4.320 0.001 0.000 0.297 26 A C -2.096 175.138 177.584 -0.583 0.000 1.059 26 A CA -0.572 51.180 52.037 -0.474 0.000 0.705 26 A CB 1.538 20.354 19.000 -0.307 0.000 1.279 26 A HN 0.799 nan 8.150 nan 0.000 0.404 27 H N 1.653 120.104 119.070 -1.030 0.000 2.906 27 H HA 0.692 5.249 4.556 0.001 0.000 0.324 27 H C -1.685 173.366 175.328 -0.462 0.000 0.973 27 H CA -0.500 55.195 56.048 -0.588 0.000 1.321 27 H CB 0.804 30.333 29.762 -0.388 0.000 1.535 27 H HN 0.494 nan 8.280 nan 0.000 0.518 28 L N 4.160 124.895 121.223 -0.813 0.000 2.325 28 L HA 0.525 4.865 4.340 0.001 0.000 0.278 28 L C 0.315 176.936 176.870 -0.414 0.000 1.023 28 L CA -0.473 54.000 54.840 -0.612 0.000 0.811 28 L CB 1.718 43.269 42.059 -0.847 0.000 1.249 28 L HN 0.889 nan 8.230 nan 0.000 0.431 29 T N -0.748 113.793 114.554 -0.022 0.000 2.908 29 T HA 0.645 4.995 4.350 0.001 0.000 0.290 29 T C -0.134 174.823 174.700 0.428 0.000 1.034 29 T CA -0.775 61.457 62.100 0.221 0.000 1.010 29 T CB 1.714 70.673 68.868 0.152 0.000 1.068 29 T HN 0.301 nan 8.240 nan 0.000 0.481 30 V N 2.156 122.296 119.914 0.377 0.000 2.963 30 V HA 0.563 4.684 4.120 0.001 0.000 0.306 30 V C 0.120 176.243 176.094 0.048 0.000 1.077 30 V CA 0.394 62.762 62.300 0.113 0.000 1.124 30 V CB 0.821 32.653 31.823 0.016 0.000 0.987 30 V HN 1.069 nan 8.190 nan 0.000 0.487 31 V N 4.020 123.882 119.914 -0.087 0.000 3.159 31 V HA 0.617 4.738 4.120 0.001 0.000 0.308 31 V C -0.137 175.871 176.094 -0.144 0.000 1.190 31 V CA -1.340 60.941 62.300 -0.032 0.000 1.037 31 V CB 1.630 33.457 31.823 0.006 0.000 1.060 31 V HN 0.974 nan 8.190 nan 0.000 0.437 32 R N 1.882 122.299 120.500 -0.139 0.000 2.502 32 R HA 0.136 4.476 4.340 0.001 0.000 0.292 32 R C -0.314 175.754 176.300 -0.387 0.000 0.998 32 R CA -0.109 55.692 56.100 -0.498 0.000 1.056 32 R CB 0.431 30.437 30.300 -0.491 0.000 0.939 32 R HN 0.817 nan 8.270 nan 0.000 0.411 33 Q N 2.370 121.896 119.800 -0.457 0.000 2.293 33 Q HA 0.107 4.447 4.340 0.001 0.000 0.251 33 Q C -0.429 175.520 176.000 -0.084 0.000 0.930 33 Q CA 0.176 55.760 55.803 -0.365 0.000 0.893 33 Q CB 1.647 30.159 28.738 -0.377 0.000 1.215 33 Q HN 0.553 nan 8.270 nan 0.000 0.425 34 T N 4.753 119.444 114.554 0.228 0.000 2.749 34 T HA 0.269 4.619 4.350 0.001 0.000 0.295 34 T C -2.130 172.577 174.700 0.011 0.000 0.936 34 T CA -1.065 61.083 62.100 0.081 0.000 1.060 34 T CB 0.322 69.206 68.868 0.028 0.000 0.904 34 T HN 0.252 nan 8.240 nan 0.000 0.500 35 P HA 0.097 nan 4.420 nan 0.000 0.261 35 P C -0.265 177.035 177.300 0.000 0.000 1.165 35 P CA 0.257 63.345 63.100 -0.019 0.000 0.759 35 P CB 0.392 32.080 31.700 -0.019 0.000 0.772 36 T N 2.024 116.591 114.554 0.023 0.000 2.906 36 T HA 0.346 4.697 4.350 0.001 0.000 0.295 36 T C -0.701 174.075 174.700 0.126 0.000 1.075 36 T CA -0.673 61.457 62.100 0.050 0.000 1.005 36 T CB 0.969 69.859 68.868 0.036 0.000 1.136 36 T HN 0.093 nan 8.240 nan 0.000 0.498 37 Q N 3.674 123.529 119.800 0.092 0.000 3.135 37 Q HA 0.238 4.579 4.340 0.001 0.000 0.344 37 Q C 0.316 176.352 176.000 0.059 0.000 1.321 37 Q CA -0.617 55.227 55.803 0.069 0.000 1.050 37 Q CB -0.361 28.385 28.738 0.012 0.000 1.498 37 Q HN 0.646 nan 8.270 nan 0.000 0.503 38 H N -1.237 117.833 119.070 -0.000 0.000 2.822 38 H HA 0.192 4.749 4.556 0.001 0.000 0.373 38 H C -0.202 175.130 175.328 0.007 0.000 1.223 38 H CA -0.080 55.971 56.048 0.006 0.000 1.436 38 H CB 0.008 29.781 29.762 0.019 0.000 1.439 38 H HN 0.281 nan 8.280 nan 0.000 0.618 39 F N 1.276 121.183 119.950 -0.072 0.000 2.427 39 F HA 0.247 4.775 4.527 0.001 0.000 0.352 39 F C 1.495 177.199 175.800 -0.159 0.000 1.100 39 F CA -0.538 57.385 58.000 -0.129 0.000 1.191 39 F CB 0.241 39.214 39.000 -0.045 0.000 1.128 39 F HN 0.720 nan 8.300 nan 0.000 0.533 40 K N 2.139 122.423 120.400 -0.192 0.000 2.218 40 K HA -0.203 4.117 4.320 0.001 0.000 0.205 40 K C 1.017 177.598 176.600 -0.032 0.000 1.046 40 K CA 2.084 58.304 56.287 -0.111 0.000 0.933 40 K CB -0.708 31.741 32.500 -0.085 0.000 0.728 40 K HN 0.875 nan 8.250 nan 0.000 0.454 41 N N 0.626 119.295 118.700 -0.051 0.000 2.802 41 N HA -0.007 4.734 4.740 0.001 0.000 0.288 41 N C -1.012 174.443 175.510 -0.092 0.000 1.268 41 N CA -0.453 52.556 53.050 -0.068 0.000 1.035 41 N CB -0.009 38.441 38.487 -0.062 0.000 1.353 41 N HN 0.250 nan 8.380 nan 0.000 0.522 42 Q N -0.979 118.772 119.800 -0.081 0.000 2.849 42 Q HA 0.184 4.525 4.340 0.001 0.000 0.267 42 Q C -1.887 174.157 176.000 0.072 0.000 0.957 42 Q CA -0.917 54.821 55.803 -0.110 0.000 0.856 42 Q CB 0.172 28.898 28.738 -0.019 0.000 1.740 42 Q HN -0.024 nan 8.270 nan 0.000 0.441 43 F N 2.486 122.473 119.950 0.062 0.000 2.420 43 F HA 0.454 4.982 4.527 0.001 0.000 0.352 43 F C -1.873 173.918 175.800 -0.015 0.000 1.108 43 F CA -2.334 55.683 58.000 0.029 0.000 1.162 43 F CB 0.452 39.455 39.000 0.006 0.000 1.118 43 F HN 0.344 nan 8.300 nan 0.000 0.510 44 P HA 0.190 nan 4.420 nan 0.000 0.269 44 P C -0.904 176.359 177.300 -0.062 0.000 1.209 44 P CA -0.259 62.801 63.100 -0.067 0.000 0.776 44 P CB 0.947 32.436 31.700 -0.351 0.000 0.876 45 A N 3.749 126.523 122.820 -0.075 0.000 2.327 45 A HA 0.492 4.813 4.320 0.001 0.000 0.283 45 A C 0.258 177.742 177.584 -0.168 0.000 1.127 45 A CA -0.715 51.258 52.037 -0.107 0.000 0.810 45 A CB -0.013 18.905 19.000 -0.137 0.000 1.066 45 A HN 0.534 nan 8.150 nan 0.000 0.492 46 L N 1.683 122.759 121.223 -0.244 0.000 2.421 46 L HA 0.443 4.783 4.340 0.001 0.000 0.263 46 L C 0.302 176.887 176.870 -0.475 0.000 1.122 46 L CA -0.662 53.876 54.840 -0.503 0.000 0.804 46 L CB 1.063 42.598 42.059 -0.873 0.000 1.150 46 L HN 0.995 nan 8.230 nan 0.000 0.457 47 H N -1.455 117.289 119.070 -0.543 0.000 2.573 47 H HA 0.650 5.207 4.556 0.001 0.000 0.351 47 H C -1.544 173.508 175.328 -0.460 0.000 1.163 47 H CA -1.062 54.831 56.048 -0.257 0.000 1.205 47 H CB 0.992 30.718 29.762 -0.061 0.000 1.605 47 H HN 0.355 nan 8.280 nan 0.000 0.525 48 W N 0.023 121.448 121.300 0.208 0.000 2.967 48 W HA 0.409 5.069 4.660 0.000 0.000 0.342 48 W C -0.463 176.044 176.519 -0.020 0.000 1.162 48 W CA -0.984 56.328 57.345 -0.056 0.000 1.085 48 W CB 1.137 30.424 29.460 -0.288 0.000 1.460 48 W HN 0.641 nan 8.180 nan 0.000 0.584 49 E N 1.172 121.523 120.200 0.251 0.000 2.227 49 E HA 0.149 4.500 4.350 0.001 0.000 0.282 49 E C 0.443 177.115 176.600 0.120 0.000 1.015 49 E CA -0.020 56.503 56.400 0.205 0.000 0.823 49 E CB 0.460 30.253 29.700 0.154 0.000 1.081 49 E HN 0.516 nan 8.360 nan 0.000 0.396 50 H N 3.211 122.276 119.070 -0.009 0.000 3.233 50 H HA 0.274 4.830 4.556 0.001 0.000 0.263 50 H C 0.050 175.407 175.328 0.048 0.000 1.168 50 H CA 0.647 56.657 56.048 -0.063 0.000 1.159 50 H CB 0.336 30.086 29.762 -0.020 0.000 1.593 50 H HN 0.668 nan 8.280 nan 0.000 0.580 51 E N 0.719 120.720 120.200 -0.332 0.000 2.653 51 E HA 0.217 4.567 4.350 0.001 0.000 0.218 51 E C -0.374 176.190 176.600 -0.060 0.000 0.911 51 E CA -0.260 55.997 56.400 -0.239 0.000 1.355 51 E CB 0.387 29.826 29.700 -0.435 0.000 1.314 51 E HN 0.099 nan 8.360 nan 0.000 0.686 52 L N 1.611 122.823 121.223 -0.019 0.000 2.379 52 L HA 0.559 4.899 4.340 0.001 0.000 0.269 52 L C 1.239 178.146 176.870 0.062 0.000 1.084 52 L CA 0.203 55.060 54.840 0.028 0.000 0.802 52 L CB 1.160 43.244 42.059 0.041 0.000 1.175 52 L HN 0.413 nan 8.230 nan 0.000 0.448 53 G N 1.643 110.480 108.800 0.061 0.000 2.622 53 G HA2 -0.337 3.623 3.960 0.001 0.000 0.307 53 G HA3 -0.337 3.623 3.960 0.001 0.000 0.307 53 G C 0.560 175.523 174.900 0.105 0.000 1.226 53 G CA 0.404 45.549 45.100 0.074 0.000 0.997 53 G HN 0.573 nan 8.290 nan 0.000 0.551 54 L N 1.934 123.240 121.223 0.137 0.000 2.552 54 L HA 0.427 4.767 4.340 0.001 0.000 0.227 54 L C 2.069 179.141 176.870 0.336 0.000 1.146 54 L CA 0.585 55.547 54.840 0.205 0.000 0.858 54 L CB -0.667 41.506 42.059 0.190 0.000 0.969 54 L HN 0.758 nan 8.230 nan 0.000 0.451 55 A N 0.889 123.845 122.820 0.228 0.000 2.351 55 A HA 0.558 4.878 4.320 0.001 0.000 0.257 55 A C -0.464 177.259 177.584 0.232 0.000 1.087 55 A CA -0.089 52.038 52.037 0.149 0.000 0.798 55 A CB 0.229 19.244 19.000 0.026 0.000 1.033 55 A HN 0.267 nan 8.150 nan 0.000 0.488 56 F N -1.262 118.713 119.950 0.043 0.000 2.744 56 F HA 0.678 5.206 4.527 0.000 0.000 0.311 56 F C -0.598 175.235 175.800 0.054 0.000 1.144 56 F CA -0.257 57.760 58.000 0.029 0.000 0.938 56 F CB 1.167 40.190 39.000 0.040 0.000 1.292 56 F HN 0.755 nan 8.300 nan 0.000 0.444 57 T N -0.003 114.712 114.554 0.269 0.000 2.916 57 T HA 0.783 5.133 4.350 0.001 0.000 0.298 57 T C -1.407 173.484 174.700 0.319 0.000 1.031 57 T CA -0.722 61.497 62.100 0.199 0.000 0.993 57 T CB 2.190 71.178 68.868 0.200 0.000 1.045 57 T HN 1.233 nan 8.240 nan 0.000 0.454 58 K N 1.228 121.809 120.400 0.301 0.000 2.578 58 K HA 0.504 4.824 4.320 0.001 0.000 0.287 58 K C -0.717 175.993 176.600 0.184 0.000 1.010 58 K CA -1.128 55.302 56.287 0.238 0.000 0.889 58 K CB 0.839 33.487 32.500 0.246 0.000 1.514 58 K HN 0.681 nan 8.250 nan 0.000 0.424 59 N N 1.097 119.878 118.700 0.135 0.000 2.725 59 N HA -0.235 4.505 4.740 0.001 0.000 0.251 59 N C -0.724 174.857 175.510 0.119 0.000 1.031 59 N CA 0.855 53.974 53.050 0.115 0.000 0.720 59 N CB -0.759 37.800 38.487 0.120 0.000 0.930 59 N HN 0.787 nan 8.380 nan 0.000 0.543 60 R N -4.427 116.139 120.500 0.110 0.000 3.785 60 R HA -0.233 4.107 4.340 0.001 0.000 0.476 60 R C 0.156 176.520 176.300 0.106 0.000 0.905 60 R CA 1.401 57.561 56.100 0.100 0.000 1.412 60 R CB -1.235 29.118 30.300 0.089 0.000 2.077 60 R HN 0.407 nan 8.270 nan 0.000 0.504 61 M N 2.345 122.020 119.600 0.125 0.000 2.252 61 M HA 0.116 4.596 4.480 0.001 0.000 0.348 61 M C -0.080 176.283 176.300 0.104 0.000 1.334 61 M CA 0.489 55.853 55.300 0.107 0.000 1.071 61 M CB 0.374 33.039 32.600 0.109 0.000 1.763 61 M HN 0.094 nan 8.290 nan 0.000 0.452 62 N N 4.234 122.983 118.700 0.082 0.000 2.483 62 N HA 0.158 4.898 4.740 0.001 0.000 0.267 62 N C -2.271 173.306 175.510 0.112 0.000 0.998 62 N CA -0.378 52.727 53.050 0.092 0.000 0.918 62 N CB 0.552 39.071 38.487 0.052 0.000 1.215 62 N HN 0.627 nan 8.380 nan 0.000 0.500 63 Y N 3.253 123.553 120.300 0.000 0.000 2.477 63 Y HA 0.448 4.999 4.550 0.001 0.000 0.349 63 Y C -0.514 175.349 175.900 -0.063 0.000 0.977 63 Y CA -0.264 57.816 58.100 -0.033 0.000 1.214 63 Y CB 0.541 38.958 38.460 -0.071 0.000 1.124 63 Y HN 0.383 nan 8.280 nan 0.000 0.521 64 T N 5.721 119.998 114.554 -0.462 0.000 2.971 64 T HA 0.254 4.605 4.350 0.001 0.000 0.304 64 T C -0.568 173.941 174.700 -0.320 0.000 1.038 64 T CA -0.622 61.244 62.100 -0.390 0.000 1.007 64 T CB 0.510 69.298 68.868 -0.134 0.000 1.055 64 T HN 0.744 nan 8.240 nan 0.000 0.451 65 N N 3.618 122.115 118.700 -0.338 0.000 2.714 65 N HA -0.203 4.537 4.740 0.001 0.000 0.252 65 N C 0.377 175.722 175.510 -0.274 0.000 1.014 65 N CA 1.741 54.667 53.050 -0.206 0.000 0.735 65 N CB -1.261 37.212 38.487 -0.024 0.000 0.924 65 N HN 0.953 nan 8.380 nan 0.000 0.540 66 K N -3.407 116.780 120.400 -0.355 0.000 3.547 66 K HA -0.256 4.064 4.320 0.001 0.000 0.309 66 K C -0.417 176.170 176.600 -0.021 0.000 1.324 66 K CA 1.525 57.764 56.287 -0.081 0.000 0.988 66 K CB -1.606 30.777 32.500 -0.195 0.000 1.261 66 K HN 0.311 nan 8.250 nan 0.000 0.444 67 F N 0.614 120.582 119.950 0.029 0.000 2.458 67 F HA 0.456 4.984 4.527 0.001 0.000 0.330 67 F C 0.337 176.223 175.800 0.143 0.000 1.082 67 F CA -1.237 56.829 58.000 0.109 0.000 0.995 67 F CB 1.048 40.055 39.000 0.011 0.000 1.170 67 F HN -0.178 nan 8.300 nan 0.000 0.478 68 L N 4.102 125.571 121.223 0.411 0.000 2.262 68 L HA 0.440 4.780 4.340 0.001 0.000 0.288 68 L C -0.952 175.970 176.870 0.088 0.000 1.035 68 L CA -0.618 54.340 54.840 0.197 0.000 0.820 68 L CB 0.671 42.735 42.059 0.010 0.000 1.204 68 L HN 0.472 nan 8.230 nan 0.000 0.424 69 L N 6.250 127.501 121.223 0.046 0.000 2.281 69 L HA 0.410 4.750 4.340 0.001 0.000 0.285 69 L C -0.352 176.486 176.870 -0.053 0.000 1.074 69 L CA 0.036 54.863 54.840 -0.022 0.000 0.817 69 L CB 0.473 42.523 42.059 -0.014 0.000 1.168 69 L HN 0.333 nan 8.230 nan 0.000 0.434 70 I N 8.719 129.224 120.570 -0.108 0.000 2.436 70 I HA 0.178 4.348 4.170 0.001 0.000 0.289 70 I C -1.389 174.711 176.117 -0.028 0.000 1.083 70 I CA -1.741 59.475 61.300 -0.141 0.000 1.372 70 I CB 0.823 38.666 38.000 -0.260 0.000 1.408 70 I HN 0.561 nan 8.210 nan 0.000 0.516 71 P HA 0.059 nan 4.420 nan 0.000 0.251 71 P C 0.190 177.550 177.300 0.101 0.000 1.223 71 P CA 0.538 63.679 63.100 0.069 0.000 0.796 71 P CB 1.177 32.928 31.700 0.085 0.000 1.068 72 E N -0.299 120.000 120.200 0.164 0.000 2.321 72 E HA 0.315 4.665 4.350 0.001 0.000 0.281 72 E C -0.941 175.804 176.600 0.242 0.000 0.910 72 E CA -0.521 55.983 56.400 0.174 0.000 0.770 72 E CB 1.742 31.541 29.700 0.166 0.000 1.225 72 E HN -0.227 nan 8.360 nan 0.000 0.417 73 S N 1.430 117.225 115.700 0.159 0.000 2.562 73 S HA 0.634 5.105 4.470 0.001 0.000 0.281 73 S C 0.207 174.913 174.600 0.176 0.000 1.333 73 S CA 0.574 58.875 58.200 0.169 0.000 1.052 73 S CB 1.190 64.448 63.200 0.097 0.000 0.884 73 S HN 0.745 nan 8.310 nan 0.000 0.506 74 G N 2.041 110.971 108.800 0.218 0.000 2.327 74 G HA2 0.272 4.232 3.960 0.001 0.000 0.291 74 G HA3 0.272 4.232 3.960 0.001 0.000 0.291 74 G C -2.446 172.537 174.900 0.138 0.000 1.290 74 G CA -0.910 44.247 45.100 0.094 0.000 0.857 74 G HN 0.523 nan 8.290 nan 0.000 0.520 75 D N 0.383 120.784 120.400 0.001 0.000 2.232 75 D HA 0.575 5.215 4.640 0.001 0.000 0.242 75 D C -1.026 175.250 176.300 -0.040 0.000 1.093 75 D CA 0.375 54.413 54.000 0.063 0.000 0.845 75 D CB 1.485 42.303 40.800 0.031 0.000 1.124 75 D HN 0.233 nan 8.370 nan 0.000 0.467 76 Y N 0.630 120.962 120.300 0.053 0.000 2.485 76 Y HA 0.373 4.923 4.550 0.001 0.000 0.345 76 Y C -0.334 175.548 175.900 -0.030 0.000 0.998 76 Y CA -1.202 56.904 58.100 0.010 0.000 1.059 76 Y CB 1.674 40.139 38.460 0.009 0.000 1.234 76 Y HN 0.250 nan 8.280 nan 0.000 0.461 77 F N 5.630 125.442 119.950 -0.230 0.000 2.410 77 F HA 0.642 5.170 4.527 0.001 0.000 0.349 77 F C -0.414 175.253 175.800 -0.222 0.000 1.117 77 F CA -0.984 56.833 58.000 -0.306 0.000 1.104 77 F CB 0.400 39.025 39.000 -0.626 0.000 1.122 77 F HN 0.384 nan 8.300 nan 0.000 0.483 78 I N 5.577 125.832 120.570 -0.525 0.000 2.569 78 I HA 0.669 4.840 4.170 0.001 0.000 0.296 78 I C -1.865 174.083 176.117 -0.283 0.000 1.028 78 I CA -0.892 60.254 61.300 -0.256 0.000 1.082 78 I CB 2.116 40.081 38.000 -0.059 0.000 1.264 78 I HN 0.700 nan 8.210 nan 0.000 0.429 79 Y N 2.518 122.768 120.300 -0.084 0.000 2.615 79 Y HA 0.861 5.412 4.550 0.002 0.000 0.341 79 Y C -0.838 175.100 175.900 0.063 0.000 1.089 79 Y CA -1.140 56.929 58.100 -0.052 0.000 1.049 79 Y CB 1.490 40.077 38.460 0.212 0.000 1.296 79 Y HN 0.802 nan 8.280 nan 0.000 0.470 80 S N 1.074 116.755 115.700 -0.032 0.000 2.558 80 S HA 0.384 4.855 4.470 0.001 0.000 0.277 80 S C -2.232 172.158 174.600 -0.351 0.000 1.143 80 S CA -0.674 57.449 58.200 -0.129 0.000 0.865 80 S CB 1.787 64.876 63.200 -0.184 0.000 1.102 80 S HN 1.039 nan 8.310 nan 0.000 0.454 81 Q N 2.948 122.407 119.800 -0.568 0.000 2.323 81 Q HA 0.754 5.094 4.340 0.001 0.000 0.271 81 Q C -2.017 173.776 176.000 -0.344 0.000 1.048 81 Q CA -0.691 54.835 55.803 -0.461 0.000 0.792 81 Q CB 2.007 30.382 28.738 -0.605 0.000 1.280 81 Q HN 0.555 nan 8.270 nan 0.000 0.441 82 V N 3.240 123.076 119.914 -0.130 0.000 2.443 82 V HA 0.374 4.494 4.120 0.001 0.000 0.293 82 V C -0.516 175.503 176.094 -0.126 0.000 1.021 82 V CA -0.584 61.603 62.300 -0.188 0.000 0.848 82 V CB 1.988 33.639 31.823 -0.287 0.000 0.998 82 V HN 0.872 nan 8.190 nan 0.000 0.424 83 T N 6.194 120.662 114.554 -0.143 0.000 2.771 83 T HA 0.601 4.951 4.350 0.001 0.000 0.291 83 T C -0.472 174.165 174.700 -0.106 0.000 0.954 83 T CA 0.188 62.294 62.100 0.009 0.000 1.045 83 T CB 0.151 69.036 68.868 0.029 0.000 0.917 83 T HN 0.281 nan 8.240 nan 0.000 0.484 84 F N 2.814 122.833 119.950 0.114 0.000 2.483 84 F HA 0.750 5.277 4.527 0.000 0.000 0.329 84 F C 0.846 176.658 175.800 0.020 0.000 1.064 84 F CA -1.028 57.038 58.000 0.110 0.000 0.986 84 F CB 1.446 40.613 39.000 0.279 0.000 1.218 84 F HN 0.475 nan 8.300 nan 0.000 0.484 85 R N 0.376 120.808 120.500 -0.113 0.000 2.664 85 R HA 0.860 5.201 4.340 0.001 0.000 0.266 85 R C -1.303 174.434 176.300 -0.939 0.000 1.046 85 R CA -1.193 54.536 56.100 -0.619 0.000 0.885 85 R CB 1.718 31.869 30.300 -0.248 0.000 1.254 85 R HN 0.937 nan 8.270 nan 0.000 0.465 86 G N 1.201 109.187 108.800 -1.356 0.000 2.441 86 G HA2 0.411 4.372 3.960 0.001 0.000 0.294 86 G HA3 0.411 4.372 3.960 0.001 0.000 0.294 86 G C -1.498 173.040 174.900 -0.603 0.000 1.393 86 G CA -1.082 43.545 45.100 -0.788 0.000 0.796 86 G HN 0.290 nan 8.290 nan 0.000 0.494 87 M N 1.621 121.126 119.600 -0.158 0.000 2.209 87 M HA 0.383 4.864 4.480 0.001 0.000 0.355 87 M C 0.611 177.031 176.300 0.200 0.000 1.171 87 M CA -0.625 54.675 55.300 0.001 0.000 1.069 87 M CB 0.490 33.102 32.600 0.020 0.000 1.622 87 M HN 0.472 nan 8.290 nan 0.000 0.459 88 T N 2.395 117.121 114.554 0.287 0.000 2.946 88 T HA 0.149 4.500 4.350 0.001 0.000 0.312 88 T C 1.024 175.834 174.700 0.184 0.000 1.066 88 T CA 0.052 62.347 62.100 0.325 0.000 1.138 88 T CB 0.185 69.187 68.868 0.224 0.000 1.014 88 T HN 0.819 nan 8.240 nan 0.000 0.544 89 S N 2.231 118.018 115.700 0.145 0.000 2.566 89 S HA 0.302 4.772 4.470 0.001 0.000 0.277 89 S C 0.853 175.483 174.600 0.049 0.000 1.150 89 S CA -0.734 57.518 58.200 0.086 0.000 1.032 89 S CB 0.382 63.623 63.200 0.069 0.000 1.157 89 S HN 0.594 nan 8.310 nan 0.000 0.507 90 E N -0.456 119.762 120.200 0.031 0.000 2.489 90 E HA 0.141 4.492 4.350 0.001 0.000 0.193 90 E C 1.714 178.316 176.600 0.003 0.000 1.057 90 E CA 0.110 56.521 56.400 0.018 0.000 0.866 90 E CB -0.658 29.052 29.700 0.016 0.000 0.916 90 E HN 0.609 nan 8.360 nan 0.000 0.500 91 c N 0.933 119.529 118.600 -0.007 0.000 2.385 91 c HA -0.271 4.300 4.570 0.001 0.000 0.275 91 c C 2.808 176.884 174.090 -0.024 0.000 1.207 91 c CA 1.945 58.259 56.329 -0.025 0.000 1.760 91 c CB -1.075 41.404 42.510 -0.052 0.000 2.051 91 c HN 0.597 nan 8.230 nan 0.000 0.467 92 S N 0.112 115.799 115.700 -0.021 0.000 2.419 92 S HA -0.161 4.309 4.470 0.001 0.000 0.235 92 S C 0.769 175.363 174.600 -0.010 0.000 1.019 92 S CA 1.218 59.408 58.200 -0.018 0.000 0.982 92 S CB -0.757 62.438 63.200 -0.009 0.000 0.789 92 S HN 0.844 nan 8.310 nan 0.000 0.490 93 E N 2.871 123.069 120.200 -0.004 0.000 1.802 93 E HA 0.281 4.631 4.350 0.001 0.000 0.265 93 E C 0.211 176.809 176.600 -0.004 0.000 1.168 93 E CA -0.419 55.981 56.400 -0.001 0.000 1.033 93 E CB -0.168 29.535 29.700 0.004 0.000 1.095 93 E HN 0.701 nan 8.360 nan 0.000 0.436 94 I N -0.696 119.869 120.570 -0.007 0.000 2.932 94 I HA -0.045 4.125 4.170 0.001 0.000 0.295 94 I C 0.442 176.555 176.117 -0.005 0.000 1.227 94 I CA -0.337 60.958 61.300 -0.008 0.000 1.429 94 I CB 0.391 38.385 38.000 -0.009 0.000 1.339 94 I HN 0.228 nan 8.210 nan 0.000 0.589 95 R N 4.006 124.503 120.500 -0.006 0.000 2.678 95 R HA -0.066 4.275 4.340 0.001 0.000 0.264 95 R C 0.732 177.030 176.300 -0.003 0.000 0.995 95 R CA 0.244 56.342 56.100 -0.004 0.000 1.098 95 R CB 0.074 30.372 30.300 -0.004 0.000 0.949 95 R HN 0.695 nan 8.270 nan 0.000 0.422 96 Q N 0.977 120.776 119.800 -0.001 0.000 2.541 96 Q HA -0.053 4.288 4.340 0.001 0.000 0.215 96 Q C 0.742 176.741 176.000 -0.001 0.000 0.977 96 Q CA 0.881 56.684 55.803 -0.001 0.000 0.934 96 Q CB 0.327 29.065 28.738 0.000 0.000 0.988 96 Q HN 0.643 nan 8.270 nan 0.000 0.521 97 A N -0.079 122.740 122.820 -0.002 0.000 2.507 97 A HA 0.433 4.753 4.320 0.001 0.000 0.270 97 A C 1.243 178.825 177.584 -0.003 0.000 1.318 97 A CA 0.286 52.322 52.037 -0.003 0.000 0.924 97 A CB -0.181 18.817 19.000 -0.003 0.000 1.061 97 A HN 0.354 nan 8.150 nan 0.000 0.516 98 G N -0.441 108.357 108.800 -0.004 0.000 2.203 98 G HA2 -0.266 3.694 3.960 0.001 0.000 0.263 98 G HA3 -0.266 3.694 3.960 0.001 0.000 0.263 98 G C 0.134 175.031 174.900 -0.006 0.000 1.012 98 G CA 0.700 45.798 45.100 -0.005 0.000 0.749 98 G HN 0.542 nan 8.290 nan 0.000 0.512 99 R N 0.367 120.863 120.500 -0.006 0.000 2.599 99 R HA 0.600 4.940 4.340 0.001 0.000 0.295 99 R C -2.199 174.095 176.300 -0.010 0.000 0.963 99 R CA -2.123 53.972 56.100 -0.008 0.000 0.883 99 R CB 1.923 32.219 30.300 -0.007 0.000 1.171 99 R HN 0.131 nan 8.270 nan 0.000 0.450 100 P HA 0.090 nan 4.420 nan 0.000 0.274 100 P C -0.918 176.373 177.300 -0.016 0.000 1.231 100 P CA -0.307 62.784 63.100 -0.016 0.000 0.790 100 P CB 0.817 32.506 31.700 -0.019 0.000 0.951 101 N N 1.413 120.102 118.700 -0.019 0.000 2.508 101 N HA 0.132 4.873 4.740 0.001 0.000 0.285 101 N C 0.296 175.790 175.510 -0.025 0.000 1.144 101 N CA -0.417 52.622 53.050 -0.019 0.000 0.978 101 N CB 0.914 39.390 38.487 -0.017 0.000 1.180 101 N HN 0.366 nan 8.380 nan 0.000 0.484 102 K N 2.550 122.937 120.400 -0.023 0.000 2.401 102 K HA 0.159 4.480 4.320 0.001 0.000 0.278 102 K C -2.096 174.481 176.600 -0.038 0.000 1.018 102 K CA -0.861 55.410 56.287 -0.027 0.000 0.981 102 K CB 0.218 32.706 32.500 -0.020 0.000 0.933 102 K HN 0.428 nan 8.250 nan 0.000 0.477 103 P HA 0.165 nan 4.420 nan 0.000 0.274 103 P C -0.604 176.649 177.300 -0.078 0.000 1.246 103 P CA -0.340 62.714 63.100 -0.077 0.000 0.795 103 P CB 0.779 32.422 31.700 -0.094 0.000 1.006 104 D N -0.524 119.812 120.400 -0.107 0.000 2.451 104 D HA 0.449 5.090 4.640 0.001 0.000 0.259 104 D C 0.174 176.385 176.300 -0.148 0.000 1.201 104 D CA 0.092 54.032 54.000 -0.100 0.000 1.028 104 D CB 0.859 41.601 40.800 -0.098 0.000 1.095 104 D HN 0.501 nan 8.370 nan 0.000 0.539 105 S N -1.120 114.494 115.700 -0.144 0.000 2.547 105 S HA 0.672 5.142 4.470 0.001 0.000 0.270 105 S C -0.807 173.648 174.600 -0.243 0.000 1.150 105 S CA -0.994 57.089 58.200 -0.195 0.000 0.850 105 S CB 0.819 63.940 63.200 -0.131 0.000 1.118 105 S HN 0.440 nan 8.310 nan 0.000 0.461 106 I N -0.556 119.791 120.570 -0.372 0.000 2.569 106 I HA 0.867 5.038 4.170 0.001 0.000 0.296 106 I C -0.954 174.837 176.117 -0.543 0.000 1.028 106 I CA -0.625 60.305 61.300 -0.616 0.000 1.082 106 I CB 2.211 39.554 38.000 -1.094 0.000 1.264 106 I HN 0.617 nan 8.210 nan 0.000 0.429 107 T N 4.198 118.445 114.554 -0.511 0.000 2.933 107 T HA 0.597 4.947 4.350 0.001 0.000 0.305 107 T C -0.747 173.849 174.700 -0.173 0.000 1.092 107 T CA -0.533 61.382 62.100 -0.307 0.000 1.008 107 T CB 2.417 71.123 68.868 -0.271 0.000 1.102 107 T HN 0.457 nan 8.240 nan 0.000 0.469 108 V N 2.645 122.541 119.914 -0.030 0.000 2.588 108 V HA 0.759 4.879 4.120 0.001 0.000 0.304 108 V C -0.726 175.373 176.094 0.009 0.000 1.042 108 V CA -0.697 61.624 62.300 0.035 0.000 0.877 108 V CB 1.970 33.851 31.823 0.097 0.000 0.996 108 V HN 0.747 nan 8.190 nan 0.000 0.425 109 V N 5.428 125.348 119.914 0.011 0.000 2.760 109 V HA 0.537 4.657 4.120 0.001 0.000 0.309 109 V C -0.538 175.525 176.094 -0.051 0.000 1.077 109 V CA -0.470 61.844 62.300 0.023 0.000 0.910 109 V CB 2.238 34.138 31.823 0.127 0.000 1.008 109 V HN 0.698 nan 8.190 nan 0.000 0.424 110 I N 3.344 123.855 120.570 -0.099 0.000 2.339 110 I HA 0.485 4.656 4.170 0.001 0.000 0.290 110 I C 0.047 176.082 176.117 -0.137 0.000 0.994 110 I CA -0.004 61.192 61.300 -0.172 0.000 1.191 110 I CB 1.847 39.723 38.000 -0.207 0.000 1.343 110 I HN 0.578 nan 8.210 nan 0.000 0.458 111 T N 5.805 120.306 114.554 -0.088 0.000 2.885 111 T HA 0.352 4.703 4.350 0.001 0.000 0.285 111 T C -0.420 174.268 174.700 -0.020 0.000 1.019 111 T CA -0.790 61.284 62.100 -0.044 0.000 1.010 111 T CB 2.155 71.039 68.868 0.026 0.000 1.022 111 T HN 0.466 nan 8.240 nan 0.000 0.466 112 K N 2.014 122.383 120.400 -0.053 0.000 2.244 112 K HA 0.677 4.998 4.320 0.001 0.000 0.260 112 K C -1.530 175.055 176.600 -0.024 0.000 0.951 112 K CA -0.639 55.615 56.287 -0.055 0.000 0.826 112 K CB 1.149 33.575 32.500 -0.123 0.000 1.108 112 K HN 0.348 nan 8.250 nan 0.000 0.433 113 V N 3.282 123.162 119.914 -0.057 0.000 2.487 113 V HA 0.375 4.495 4.120 0.001 0.000 0.298 113 V C -0.459 175.563 176.094 -0.119 0.000 1.028 113 V CA -0.636 61.614 62.300 -0.083 0.000 0.860 113 V CB 1.887 33.605 31.823 -0.175 0.000 0.991 113 V HN 0.910 nan 8.190 nan 0.000 0.427 114 T N 2.159 116.681 114.554 -0.053 0.000 2.942 114 T HA 0.252 4.602 4.350 0.001 0.000 0.289 114 T C 0.684 175.362 174.700 -0.037 0.000 1.044 114 T CA -0.279 61.794 62.100 -0.044 0.000 1.023 114 T CB 2.035 70.905 68.868 0.003 0.000 1.123 114 T HN 0.818 nan 8.240 nan 0.000 0.512 115 D N 0.328 120.704 120.400 -0.040 0.000 2.277 115 D HA -0.017 4.624 4.640 0.001 0.000 0.208 115 D C 1.692 177.988 176.300 -0.006 0.000 0.962 115 D CA 0.911 54.890 54.000 -0.034 0.000 0.865 115 D CB 0.303 41.082 40.800 -0.036 0.000 0.939 115 D HN 0.346 nan 8.370 nan 0.000 0.510 116 S N -0.635 115.077 115.700 0.021 0.000 2.341 116 S HA -0.069 4.401 4.470 0.001 0.000 0.204 116 S C 0.496 175.149 174.600 0.087 0.000 1.038 116 S CA 0.191 58.422 58.200 0.051 0.000 1.013 116 S CB -0.652 62.588 63.200 0.066 0.000 0.994 116 S HN 0.300 nan 8.310 nan 0.000 0.430 117 Y N 5.129 125.414 120.300 -0.027 0.000 2.578 117 Y HA 0.094 4.644 4.550 0.001 0.000 0.339 117 Y C -1.248 174.635 175.900 -0.028 0.000 1.231 117 Y CA -1.811 56.275 58.100 -0.024 0.000 1.461 117 Y CB 0.419 38.866 38.460 -0.023 0.000 1.323 117 Y HN 0.146 nan 8.280 nan 0.000 0.590 118 P HA -0.068 nan 4.420 nan 0.000 0.216 118 P C -0.617 176.570 177.300 -0.187 0.000 1.156 118 P CA 1.052 63.992 63.100 -0.268 0.000 0.855 118 P CB 0.378 31.886 31.700 -0.320 0.000 0.786 119 E N 1.620 121.648 120.200 -0.286 0.000 2.343 119 E HA 0.230 4.580 4.350 0.001 0.000 0.269 119 E C -1.996 174.713 176.600 0.181 0.000 1.047 119 E CA -2.086 54.301 56.400 -0.020 0.000 0.874 119 E CB 0.328 30.037 29.700 0.014 0.000 1.033 119 E HN 0.282 nan 8.360 nan 0.000 0.409 120 P HA 0.044 nan 4.420 nan 0.000 0.274 120 P C -0.773 176.580 177.300 0.088 0.000 1.237 120 P CA -0.283 62.875 63.100 0.096 0.000 0.793 120 P CB 0.791 32.534 31.700 0.071 0.000 0.977 121 T N 2.297 116.869 114.554 0.029 0.000 2.779 121 T HA 0.233 4.583 4.350 0.001 0.000 0.280 121 T C 0.015 174.679 174.700 -0.060 0.000 0.987 121 T CA -0.445 61.640 62.100 -0.026 0.000 0.966 121 T CB 0.630 69.450 68.868 -0.080 0.000 0.933 121 T HN 0.306 nan 8.240 nan 0.000 0.442 122 Q N 3.162 122.933 119.800 -0.049 0.000 2.307 122 Q HA 0.303 4.644 4.340 0.001 0.000 0.259 122 Q C 0.699 176.630 176.000 -0.115 0.000 0.998 122 Q CA -0.254 55.511 55.803 -0.063 0.000 0.923 122 Q CB 1.098 29.826 28.738 -0.018 0.000 1.196 122 Q HN 0.652 nan 8.270 nan 0.000 0.416 123 L N 1.911 122.996 121.223 -0.230 0.000 2.168 123 L HA 0.109 4.450 4.340 0.001 0.000 0.203 123 L C 0.113 176.886 176.870 -0.162 0.000 1.078 123 L CA 0.626 55.207 54.840 -0.432 0.000 0.780 123 L CB 0.227 41.651 42.059 -1.059 0.000 0.939 123 L HN 0.419 nan 8.230 nan 0.000 0.451 124 L N -0.230 120.929 121.223 -0.107 0.000 2.445 124 L HA 0.548 4.888 4.340 0.001 0.000 0.262 124 L C -0.815 176.055 176.870 0.001 0.000 0.974 124 L CA -0.224 54.622 54.840 0.009 0.000 0.822 124 L CB 2.050 44.117 42.059 0.013 0.000 1.339 124 L HN -0.048 nan 8.230 nan 0.000 0.409 125 M N 1.827 121.445 119.600 0.030 0.000 2.271 125 M HA 0.747 5.227 4.480 0.001 0.000 0.285 125 M C -1.096 175.224 176.300 0.034 0.000 1.059 125 M CA -0.336 54.984 55.300 0.034 0.000 0.940 125 M CB 2.162 34.792 32.600 0.050 0.000 1.636 125 M HN 0.657 nan 8.290 nan 0.000 0.460 126 G N 2.072 110.887 108.800 0.024 0.000 2.502 126 G HA2 0.572 4.533 3.960 0.001 0.000 0.311 126 G HA3 0.572 4.533 3.960 0.001 0.000 0.311 126 G C -1.344 173.550 174.900 -0.011 0.000 1.270 126 G CA -0.311 44.803 45.100 0.023 0.000 0.948 126 G HN 0.626 nan 8.290 nan 0.000 0.487 127 T N 1.357 115.898 114.554 -0.022 0.000 2.861 127 T HA 0.658 5.009 4.350 0.001 0.000 0.287 127 T C -0.773 173.878 174.700 -0.082 0.000 1.003 127 T CA -0.650 61.411 62.100 -0.066 0.000 0.977 127 T CB 1.394 70.243 68.868 -0.030 0.000 0.996 127 T HN 0.484 nan 8.240 nan 0.000 0.448 128 K N 2.556 122.870 120.400 -0.144 0.000 2.468 128 K HA 0.598 4.918 4.320 0.001 0.000 0.252 128 K C -0.382 176.104 176.600 -0.190 0.000 0.932 128 K CA -0.732 55.467 56.287 -0.147 0.000 0.794 128 K CB 1.588 33.997 32.500 -0.152 0.000 1.241 128 K HN 0.740 nan 8.250 nan 0.000 0.428 129 S N 1.138 116.741 115.700 -0.161 0.000 2.565 129 S HA 0.429 4.900 4.470 0.001 0.000 0.274 129 S C -0.267 174.179 174.600 -0.257 0.000 1.309 129 S CA -0.712 57.382 58.200 -0.178 0.000 1.043 129 S CB 1.327 64.451 63.200 -0.126 0.000 0.939 129 S HN 0.248 nan 8.310 nan 0.000 0.504 130 V N 2.125 121.854 119.914 -0.309 0.000 2.483 130 V HA 0.556 4.677 4.120 0.001 0.000 0.297 130 V C -0.430 175.456 176.094 -0.348 0.000 1.027 130 V CA -0.681 61.342 62.300 -0.461 0.000 0.855 130 V CB 1.137 32.509 31.823 -0.752 0.000 0.995 130 V HN 1.168 nan 8.190 nan 0.000 0.424 131 c N 4.570 122.986 118.600 -0.307 0.000 3.173 131 c HA 0.454 5.024 4.570 0.001 0.000 0.209 131 c C -0.002 173.988 174.090 -0.167 0.000 1.229 131 c CA -0.493 55.718 56.329 -0.197 0.000 1.109 131 c CB -0.737 41.693 42.510 -0.133 0.000 1.833 131 c HN 0.978 nan 8.230 nan 0.000 0.626 132 E N 0.130 120.210 120.200 -0.200 0.000 2.349 132 E HA 0.312 4.662 4.350 0.001 0.000 0.262 132 E C 1.091 177.672 176.600 -0.031 0.000 1.088 132 E CA 0.183 56.518 56.400 -0.108 0.000 0.899 132 E CB 1.173 30.826 29.700 -0.078 0.000 1.044 132 E HN 0.479 nan 8.360 nan 0.000 0.420 133 V N -0.446 119.462 119.914 -0.011 0.000 3.379 133 V HA 0.406 4.526 4.120 0.001 0.000 0.249 133 V C 1.037 177.148 176.094 0.028 0.000 1.184 133 V CA 0.592 62.896 62.300 0.006 0.000 1.106 133 V CB -0.383 31.438 31.823 -0.004 0.000 0.826 133 V HN 0.501 nan 8.190 nan 0.000 0.465 134 G N 1.300 110.122 108.800 0.037 0.000 2.716 134 G HA2 0.261 4.221 3.960 0.001 0.000 0.251 134 G HA3 0.261 4.221 3.960 0.001 0.000 0.251 134 G C 1.187 176.133 174.900 0.077 0.000 1.224 134 G CA 0.600 45.730 45.100 0.049 0.000 0.891 134 G HN 0.686 nan 8.290 nan 0.000 0.561 135 S N -0.123 115.619 115.700 0.069 0.000 2.368 135 S HA -0.076 4.395 4.470 0.001 0.000 0.224 135 S C 0.949 175.607 174.600 0.097 0.000 1.029 135 S CA 1.205 59.448 58.200 0.072 0.000 0.988 135 S CB -0.445 62.787 63.200 0.053 0.000 0.838 135 S HN 0.903 nan 8.310 nan 0.000 0.462 136 N N -0.015 118.749 118.700 0.105 0.000 2.774 136 N HA 0.428 5.168 4.740 0.001 0.000 0.264 136 N C -1.141 174.458 175.510 0.149 0.000 1.415 136 N CA -0.847 52.255 53.050 0.087 0.000 0.815 136 N CB 0.964 39.467 38.487 0.027 0.000 1.514 136 N HN 0.638 nan 8.380 nan 0.000 0.523 137 W N -0.920 120.409 121.300 0.048 0.000 3.118 137 W HA 0.741 5.401 4.660 0.000 0.000 0.328 137 W C -2.247 174.328 176.519 0.094 0.000 1.239 137 W CA -1.186 56.114 57.345 -0.075 0.000 1.176 137 W CB 0.449 29.861 29.460 -0.080 0.000 1.433 137 W HN 0.478 nan 8.180 nan 0.000 0.562 138 F N 0.593 120.728 119.950 0.309 0.000 2.650 138 F HA 0.627 5.155 4.527 0.001 0.000 0.310 138 F C -1.136 174.852 175.800 0.312 0.000 1.112 138 F CA -1.116 57.000 58.000 0.194 0.000 0.986 138 F CB 1.477 40.476 39.000 -0.003 0.000 1.285 138 F HN 0.510 nan 8.300 nan 0.000 0.440 139 Q N 1.550 121.671 119.800 0.535 0.000 2.479 139 Q HA 0.640 4.981 4.340 0.001 0.000 0.276 139 Q C -3.539 172.686 176.000 0.375 0.000 0.989 139 Q CA -2.034 53.997 55.803 0.380 0.000 0.864 139 Q CB 3.404 32.301 28.738 0.265 0.000 1.444 139 Q HN 0.436 nan 8.270 nan 0.000 0.388 140 P HA 0.508 nan 4.420 nan 0.000 0.293 140 P C -0.895 176.559 177.300 0.257 0.000 1.291 140 P CA -0.590 62.670 63.100 0.268 0.000 0.867 140 P CB 1.510 33.344 31.700 0.224 0.000 1.074 141 I N 2.909 123.639 120.570 0.267 0.000 2.410 141 I HA 0.294 4.465 4.170 0.001 0.000 0.286 141 I C -0.681 175.555 176.117 0.199 0.000 1.009 141 I CA -0.915 60.517 61.300 0.220 0.000 1.111 141 I CB 1.401 39.532 38.000 0.218 0.000 1.262 141 I HN 0.363 nan 8.210 nan 0.000 0.443 142 Y N 7.610 127.973 120.300 0.105 0.000 2.360 142 Y HA 0.737 5.289 4.550 0.002 0.000 0.337 142 Y C -1.359 174.618 175.900 0.127 0.000 1.039 142 Y CA -0.530 57.637 58.100 0.112 0.000 1.109 142 Y CB 1.237 39.788 38.460 0.151 0.000 1.201 142 Y HN 0.383 nan 8.280 nan 0.000 0.458 143 L N 5.269 126.171 121.223 -0.534 0.000 2.422 143 L HA 0.854 5.195 4.340 0.001 0.000 0.264 143 L C -0.509 176.153 176.870 -0.346 0.000 0.984 143 L CA -0.940 53.749 54.840 -0.252 0.000 0.819 143 L CB 2.583 44.567 42.059 -0.125 0.000 1.330 143 L HN 0.862 nan 8.230 nan 0.000 0.410 144 G N 1.538 110.314 108.800 -0.041 0.000 2.761 144 G HA2 0.792 4.752 3.960 0.001 0.000 0.296 144 G HA3 0.792 4.752 3.960 0.001 0.000 0.296 144 G C -1.797 173.033 174.900 -0.116 0.000 1.416 144 G CA 0.151 45.218 45.100 -0.054 0.000 1.105 144 G HN 0.871 nan 8.290 nan 0.000 0.565 145 A N 1.916 124.407 122.820 -0.547 0.000 2.540 145 A HA 0.841 5.161 4.320 0.001 0.000 0.291 145 A C -1.089 176.152 177.584 -0.573 0.000 1.083 145 A CA -0.545 51.274 52.037 -0.364 0.000 0.650 145 A CB 1.394 20.267 19.000 -0.213 0.000 1.292 145 A HN 1.576 nan 8.150 nan 0.000 0.435 146 M N 0.680 119.992 119.600 -0.480 0.000 2.336 146 M HA 0.820 5.300 4.480 0.001 0.000 0.342 146 M C -2.057 173.769 176.300 -0.789 0.000 1.128 146 M CA -0.288 54.807 55.300 -0.341 0.000 1.016 146 M CB 0.689 33.262 32.600 -0.045 0.000 1.665 146 M HN 0.580 nan 8.290 nan 0.000 0.445 147 F N 0.755 120.724 119.950 0.032 0.000 2.613 147 F HA 0.420 4.948 4.527 0.001 0.000 0.310 147 F C -0.275 175.575 175.800 0.084 0.000 1.085 147 F CA -0.783 57.238 58.000 0.036 0.000 0.945 147 F CB 2.448 41.448 39.000 0.001 0.000 1.298 147 F HN 0.442 nan 8.300 nan 0.000 0.455 148 S N 3.089 118.934 115.700 0.242 0.000 2.465 148 S HA 0.692 5.162 4.470 0.001 0.000 0.279 148 S C -0.563 174.148 174.600 0.185 0.000 1.201 148 S CA -0.516 57.795 58.200 0.186 0.000 1.053 148 S CB 0.164 63.434 63.200 0.116 0.000 0.953 148 S HN 0.356 nan 8.310 nan 0.000 0.488 149 L N 3.117 124.471 121.223 0.218 0.000 2.354 149 L HA 0.520 4.861 4.340 0.001 0.000 0.269 149 L C -0.125 176.816 176.870 0.119 0.000 1.005 149 L CA -0.829 54.082 54.840 0.119 0.000 0.819 149 L CB 1.759 43.813 42.059 -0.009 0.000 1.311 149 L HN 0.475 nan 8.230 nan 0.000 0.423 150 Q N 0.969 120.798 119.800 0.048 0.000 2.266 150 Q HA 0.278 4.619 4.340 0.001 0.000 0.261 150 Q C -0.714 175.299 176.000 0.021 0.000 0.985 150 Q CA -0.757 55.075 55.803 0.048 0.000 0.873 150 Q CB 2.574 31.329 28.738 0.029 0.000 1.306 150 Q HN 0.456 nan 8.270 nan 0.000 0.447 151 E N 0.160 120.384 120.200 0.040 0.000 2.529 151 E HA -0.012 4.338 4.350 0.001 0.000 0.259 151 E C 0.481 177.076 176.600 -0.009 0.000 0.966 151 E CA 1.270 57.684 56.400 0.024 0.000 0.937 151 E CB 0.017 29.739 29.700 0.038 0.000 0.923 151 E HN 0.818 nan 8.360 nan 0.000 0.468 152 G N 4.015 112.796 108.800 -0.032 0.000 2.254 152 G HA2 -0.224 3.737 3.960 0.001 0.000 0.225 152 G HA3 -0.224 3.737 3.960 0.001 0.000 0.225 152 G C -0.107 174.738 174.900 -0.093 0.000 1.003 152 G CA 0.056 45.123 45.100 -0.055 0.000 0.622 152 G HN 0.651 nan 8.290 nan 0.000 0.507 153 D N 1.521 121.866 120.400 -0.092 0.000 2.400 153 D HA 0.499 5.140 4.640 0.001 0.000 0.238 153 D C 0.603 176.809 176.300 -0.157 0.000 1.157 153 D CA 0.624 54.552 54.000 -0.120 0.000 0.889 153 D CB 0.602 41.340 40.800 -0.104 0.000 1.199 153 D HN 0.414 nan 8.370 nan 0.000 0.436 154 K N 1.151 121.431 120.400 -0.199 0.000 2.378 154 K HA 0.460 4.780 4.320 0.001 0.000 0.252 154 K C -1.113 175.471 176.600 -0.026 0.000 0.931 154 K CA -0.951 55.208 56.287 -0.212 0.000 0.794 154 K CB 1.926 34.017 32.500 -0.681 0.000 1.181 154 K HN 0.086 nan 8.250 nan 0.000 0.425 155 L N 3.899 125.222 121.223 0.166 0.000 2.329 155 L HA 0.599 4.939 4.340 0.001 0.000 0.279 155 L C -0.309 176.832 176.870 0.452 0.000 1.014 155 L CA -0.404 54.589 54.840 0.254 0.000 0.814 155 L CB 1.524 43.716 42.059 0.221 0.000 1.257 155 L HN 0.748 nan 8.230 nan 0.000 0.424 156 M N 1.832 121.588 119.600 0.259 0.000 2.575 156 M HA 0.783 5.264 4.480 0.001 0.000 0.284 156 M C -1.752 174.444 176.300 -0.173 0.000 1.253 156 M CA -0.856 54.504 55.300 0.100 0.000 0.861 156 M CB 2.311 34.925 32.600 0.023 0.000 1.733 156 M HN 0.070 nan 8.290 nan 0.000 0.462 157 V N 2.987 122.758 119.914 -0.239 0.000 2.370 157 V HA 0.484 4.605 4.120 0.001 0.000 0.283 157 V C -0.555 175.484 176.094 -0.092 0.000 1.023 157 V CA -0.591 61.554 62.300 -0.259 0.000 0.857 157 V CB 1.432 33.088 31.823 -0.279 0.000 0.985 157 V HN 0.885 nan 8.190 nan 0.000 0.443 158 N N 3.070 121.737 118.700 -0.055 0.000 2.370 158 N HA 0.733 5.473 4.740 0.001 0.000 0.303 158 N C -0.759 174.734 175.510 -0.028 0.000 1.103 158 N CA -0.325 52.728 53.050 0.005 0.000 0.848 158 N CB 2.854 41.418 38.487 0.129 0.000 1.235 158 N HN 0.550 nan 8.380 nan 0.000 0.496 159 V N -1.663 118.197 119.914 -0.089 0.000 3.040 159 V HA 0.441 4.562 4.120 0.001 0.000 0.312 159 V C 1.243 177.062 176.094 -0.458 0.000 1.115 159 V CA -0.745 61.440 62.300 -0.192 0.000 0.998 159 V CB 1.507 33.280 31.823 -0.083 0.000 1.042 159 V HN 0.768 nan 8.190 nan 0.000 0.433 160 S N 0.124 115.385 115.700 -0.731 0.000 2.383 160 S HA -0.034 4.437 4.470 0.001 0.000 0.227 160 S C 0.567 175.044 174.600 -0.204 0.000 1.026 160 S CA 1.457 59.133 58.200 -0.874 0.000 0.981 160 S CB -0.262 62.523 63.200 -0.692 0.000 0.818 160 S HN 1.020 nan 8.310 nan 0.000 0.472 161 D N -0.518 119.849 120.400 -0.056 0.000 2.478 161 D HA 0.376 5.016 4.640 0.001 0.000 0.240 161 D C 0.525 176.831 176.300 0.011 0.000 1.364 161 D CA -0.447 53.562 54.000 0.016 0.000 0.987 161 D CB 0.980 41.829 40.800 0.081 0.000 1.328 161 D HN 0.143 nan 8.370 nan 0.000 0.584 162 I N 1.668 122.187 120.570 -0.085 0.000 2.361 162 I HA -0.254 3.917 4.170 0.001 0.000 0.251 162 I C 2.208 178.276 176.117 -0.082 0.000 1.133 162 I CA 1.163 62.386 61.300 -0.130 0.000 1.413 162 I CB -0.023 37.867 38.000 -0.183 0.000 1.073 162 I HN 0.354 nan 8.210 nan 0.000 0.424 163 S N 0.590 116.272 115.700 -0.030 0.000 2.507 163 S HA -0.017 4.453 4.470 0.001 0.000 0.235 163 S C 1.623 176.236 174.600 0.023 0.000 0.988 163 S CA 0.597 58.794 58.200 -0.005 0.000 0.944 163 S CB -0.397 62.810 63.200 0.012 0.000 0.762 163 S HN 0.475 nan 8.310 nan 0.000 0.526 164 L N 1.265 122.525 121.223 0.063 0.000 2.640 164 L HA 0.339 4.679 4.340 0.001 0.000 0.230 164 L C -0.074 176.815 176.870 0.032 0.000 1.123 164 L CA -0.243 54.666 54.840 0.116 0.000 0.900 164 L CB 0.330 42.592 42.059 0.338 0.000 1.146 164 L HN 0.160 nan 8.230 nan 0.000 0.484 165 V N 0.797 120.645 119.914 -0.110 0.000 2.488 165 V HA 0.039 4.160 4.120 0.001 0.000 0.277 165 V C 0.114 176.109 176.094 -0.165 0.000 1.046 165 V CA -0.362 61.754 62.300 -0.307 0.000 0.986 165 V CB 1.352 32.955 31.823 -0.367 0.000 0.989 165 V HN 0.068 nan 8.190 nan 0.000 0.475 166 D N 4.263 124.527 120.400 -0.228 0.000 2.336 166 D HA 0.085 4.726 4.640 0.001 0.000 0.249 166 D C 0.288 176.451 176.300 -0.230 0.000 1.213 166 D CA -0.195 53.656 54.000 -0.249 0.000 0.870 166 D CB 0.802 41.471 40.800 -0.219 0.000 1.076 166 D HN 0.640 nan 8.370 nan 0.000 0.483 167 Y N 1.216 121.421 120.300 -0.158 0.000 2.507 167 Y HA 0.269 4.820 4.550 0.001 0.000 0.254 167 Y C 1.669 177.517 175.900 -0.088 0.000 1.171 167 Y CA -0.463 57.548 58.100 -0.148 0.000 1.238 167 Y CB -0.138 38.215 38.460 -0.179 0.000 1.148 167 Y HN 0.104 nan 8.280 nan 0.000 0.525 168 T N 0.371 114.550 114.554 -0.626 0.000 2.708 168 T HA -0.046 4.304 4.350 0.001 0.000 0.266 168 T C 0.567 175.185 174.700 -0.137 0.000 1.037 168 T CA 1.503 63.356 62.100 -0.412 0.000 1.146 168 T CB -0.070 68.550 68.868 -0.413 0.000 0.865 168 T HN 0.100 nan 8.240 nan 0.000 0.435 169 K N 1.308 121.659 120.400 -0.081 0.000 2.371 169 K HA 0.241 4.562 4.320 0.001 0.000 0.251 169 K C 0.826 177.475 176.600 0.081 0.000 0.934 169 K CA -0.363 55.927 56.287 0.004 0.000 0.798 169 K CB 1.868 34.367 32.500 -0.001 0.000 1.204 169 K HN 0.407 nan 8.250 nan 0.000 0.427 170 E N 0.440 120.705 120.200 0.109 0.000 2.409 170 E HA -0.185 4.165 4.350 0.001 0.000 0.198 170 E C 0.122 176.868 176.600 0.243 0.000 1.024 170 E CA 1.402 57.905 56.400 0.172 0.000 0.861 170 E CB 0.036 29.822 29.700 0.144 0.000 0.788 170 E HN 0.499 nan 8.360 nan 0.000 0.521 171 D N 0.737 121.258 120.400 0.202 0.000 2.349 171 D HA 0.005 4.645 4.640 0.001 0.000 0.214 171 D C 1.349 177.875 176.300 0.377 0.000 1.063 171 D CA 0.086 54.225 54.000 0.233 0.000 0.847 171 D CB 0.130 41.002 40.800 0.119 0.000 0.933 171 D HN 0.151 nan 8.370 nan 0.000 0.513 172 K N -0.455 120.132 120.400 0.312 0.000 2.276 172 K HA 0.135 4.456 4.320 0.001 0.000 0.198 172 K C -0.022 176.705 176.600 0.212 0.000 1.052 172 K CA 0.636 57.073 56.287 0.250 0.000 0.984 172 K CB 0.674 33.225 32.500 0.085 0.000 0.836 172 K HN -0.040 nan 8.250 nan 0.000 0.490 173 T N 1.910 116.606 114.554 0.237 0.000 2.890 173 T HA 0.484 4.835 4.350 0.001 0.000 0.295 173 T C -0.999 173.913 174.700 0.353 0.000 0.993 173 T CA -0.712 61.448 62.100 0.100 0.000 0.979 173 T CB 0.639 69.519 68.868 0.020 0.000 0.967 173 T HN 0.069 nan 8.240 nan 0.000 0.441 174 F N 1.223 121.351 119.950 0.296 0.000 2.745 174 F HA 0.919 5.446 4.527 0.000 0.000 0.316 174 F C -1.930 173.774 175.800 -0.160 0.000 1.155 174 F CA -1.863 56.191 58.000 0.089 0.000 0.937 174 F CB 1.374 40.415 39.000 0.068 0.000 1.361 174 F HN 0.438 nan 8.300 nan 0.000 0.472 175 F N 0.586 120.175 119.950 -0.601 0.000 2.622 175 F HA 0.817 5.344 4.527 0.000 0.000 0.318 175 F C -0.889 174.403 175.800 -0.846 0.000 1.135 175 F CA -1.031 56.449 58.000 -0.867 0.000 1.015 175 F CB 1.731 39.815 39.000 -1.527 0.000 1.275 175 F HN 1.011 nan 8.300 nan 0.000 0.457 176 G N 2.352 110.394 108.800 -1.263 0.000 2.695 176 G HA2 0.950 4.911 3.960 0.001 0.000 0.290 176 G HA3 0.950 4.911 3.960 0.001 0.000 0.290 176 G C -2.285 172.050 174.900 -0.941 0.000 1.410 176 G CA -0.466 43.907 45.100 -1.212 0.000 0.844 176 G HN 1.455 nan 8.290 nan 0.000 0.478 177 A N -0.624 121.996 122.820 -0.333 0.000 2.594 177 A HA 0.865 5.186 4.320 0.001 0.000 0.296 177 A C -1.468 176.290 177.584 0.290 0.000 1.061 177 A CA -0.661 51.334 52.037 -0.069 0.000 0.689 177 A CB 0.996 19.869 19.000 -0.213 0.000 1.280 177 A HN 2.078 nan 8.150 nan 0.000 0.406 178 F N -0.031 120.129 119.950 0.350 0.000 2.628 178 F HA 0.721 5.248 4.527 0.000 0.000 0.309 178 F C -1.117 174.819 175.800 0.228 0.000 1.108 178 F CA -1.234 56.952 58.000 0.310 0.000 0.971 178 F CB 1.122 40.274 39.000 0.254 0.000 1.279 178 F HN 0.549 nan 8.300 nan 0.000 0.441 179 L N 3.571 124.881 121.223 0.145 0.000 2.416 179 L HA 0.406 4.747 4.340 0.001 0.000 0.272 179 L C -0.505 176.339 176.870 -0.044 0.000 1.161 179 L CA -0.118 54.444 54.840 -0.463 0.000 0.845 179 L CB 0.356 42.115 42.059 -0.500 0.000 1.119 179 L HN 0.682 nan 8.230 nan 0.000 0.464 180 L N 0.000 121.161 121.223 -0.103 0.000 2.949 180 L HA 0.000 4.340 4.340 0.001 0.000 0.249 180 L CA 0.000 54.874 54.840 0.056 0.000 0.813 180 L CB 0.000 42.077 42.059 0.029 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502