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 1qyn_1_D DATA FIRST_RESID 9 DATA SEQUENCE MTFQIQRIYT KDISFEAPNA PHVFQKDWQP EVKLDLDTAS SQLADDVYEV DATA SEQUENCE VLRVTVTASL GEETAFLCEV QQGGIFSIAG IEGTQMAHCL GAYCPNILFP DATA SEQUENCE YARECITSMV SRGTFPQLNL APVNFDALFM NYLQQQ 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.341 176.300 0.068 0.000 1.140 9 M CA 0.000 55.323 55.300 0.039 0.000 0.988 9 M CB 0.000 32.609 32.600 0.016 0.000 1.302 10 T N 3.320 117.934 114.554 0.100 0.000 2.893 10 T HA 0.781 5.131 4.350 0.000 0.000 0.293 10 T C -1.872 172.960 174.700 0.220 0.000 1.027 10 T CA -0.337 61.840 62.100 0.128 0.000 0.988 10 T CB 1.490 70.411 68.868 0.089 0.000 1.043 10 T HN 0.475 nan 8.240 nan 0.000 0.461 11 F N 2.619 122.607 119.950 0.062 0.000 2.787 11 F HA 0.444 4.972 4.527 0.000 0.000 0.340 11 F C -1.145 174.733 175.800 0.130 0.000 1.232 11 F CA -0.390 57.670 58.000 0.099 0.000 1.051 11 F CB 1.286 40.336 39.000 0.082 0.000 1.330 11 F HN 0.461 nan 8.300 nan 0.000 0.522 12 Q N 6.131 125.821 119.800 -0.183 0.000 2.347 12 Q HA 0.572 4.912 4.340 0.000 0.000 0.271 12 Q C -1.050 174.844 176.000 -0.177 0.000 1.064 12 Q CA -0.938 54.827 55.803 -0.064 0.000 0.800 12 Q CB 3.294 32.026 28.738 -0.011 0.000 1.304 12 Q HN 0.588 nan 8.270 nan 0.000 0.438 13 I N 2.462 122.993 120.570 -0.065 0.000 2.352 13 I HA 0.031 4.201 4.170 0.000 0.000 0.290 13 I C 0.941 176.938 176.117 -0.199 0.000 1.036 13 I CA 0.208 61.402 61.300 -0.176 0.000 1.336 13 I CB 0.868 38.826 38.000 -0.070 0.000 1.407 13 I HN 0.663 nan 8.210 nan 0.000 0.497 14 Q N 5.082 124.718 119.800 -0.273 0.000 2.391 14 Q HA 0.243 4.584 4.340 0.000 0.000 0.211 14 Q C 0.471 176.370 176.000 -0.167 0.000 0.908 14 Q CA 0.438 56.136 55.803 -0.174 0.000 0.920 14 Q CB 0.904 29.560 28.738 -0.137 0.000 1.056 14 Q HN 0.528 nan 8.270 nan 0.000 0.523 15 R N -0.168 120.192 120.500 -0.234 0.000 2.728 15 R HA 0.348 4.688 4.340 0.000 0.000 0.259 15 R C -2.135 174.064 176.300 -0.168 0.000 1.057 15 R CA -0.419 55.604 56.100 -0.127 0.000 0.908 15 R CB 1.157 31.436 30.300 -0.037 0.000 1.259 15 R HN -0.046 nan 8.270 nan 0.000 0.472 16 I N 4.464 124.951 120.570 -0.138 0.000 2.498 16 I HA 0.503 4.673 4.170 0.000 0.000 0.290 16 I C -1.182 174.882 176.117 -0.088 0.000 1.032 16 I CA -0.404 60.704 61.300 -0.319 0.000 1.073 16 I CB 1.716 39.351 38.000 -0.608 0.000 1.251 16 I HN 0.536 nan 8.210 nan 0.000 0.426 17 Y N 1.643 121.830 120.300 -0.188 0.000 2.624 17 Y HA 0.698 5.249 4.550 0.000 0.000 0.334 17 Y C -0.606 175.252 175.900 -0.070 0.000 1.155 17 Y CA -1.425 56.607 58.100 -0.114 0.000 1.046 17 Y CB 0.921 39.323 38.460 -0.097 0.000 1.316 17 Y HN 0.468 nan 8.280 nan 0.000 0.457 18 T N -0.738 113.863 114.554 0.077 0.000 2.733 18 T HA 0.398 4.748 4.350 0.000 0.000 0.294 18 T C 0.010 174.780 174.700 0.118 0.000 0.956 18 T CA -0.863 61.258 62.100 0.035 0.000 0.987 18 T CB 1.395 70.283 68.868 0.032 0.000 0.920 18 T HN 0.860 nan 8.240 nan 0.000 0.470 19 K N 1.758 122.217 120.400 0.099 0.000 2.243 19 K HA 0.110 4.430 4.320 0.000 0.000 0.201 19 K C 0.354 177.001 176.600 0.079 0.000 1.051 19 K CA 0.320 56.687 56.287 0.133 0.000 0.970 19 K CB 0.281 32.859 32.500 0.130 0.000 0.755 19 K HN 0.624 nan 8.250 nan 0.000 0.465 20 D N -0.074 120.360 120.400 0.057 0.000 2.977 20 D HA 0.349 4.989 4.640 0.000 0.000 0.220 20 D C -1.492 174.837 176.300 0.048 0.000 1.267 20 D CA -0.410 53.620 54.000 0.050 0.000 0.884 20 D CB 1.724 42.552 40.800 0.047 0.000 1.667 20 D HN -0.113 nan 8.370 nan 0.000 0.536 21 I N 1.422 122.023 120.570 0.052 0.000 2.582 21 I HA 0.372 4.542 4.170 0.000 0.000 0.292 21 I C -0.549 175.613 176.117 0.074 0.000 1.066 21 I CA -0.656 60.680 61.300 0.060 0.000 1.053 21 I CB 2.257 40.288 38.000 0.052 0.000 1.241 21 I HN 0.157 nan 8.210 nan 0.000 0.421 22 S N 5.931 121.689 115.700 0.097 0.000 2.614 22 S HA 0.648 5.118 4.470 0.000 0.000 0.275 22 S C -1.656 173.050 174.600 0.178 0.000 1.161 22 S CA -0.403 57.863 58.200 0.109 0.000 0.969 22 S CB 1.000 64.240 63.200 0.067 0.000 1.059 22 S HN 0.436 nan 8.310 nan 0.000 0.482 23 F N 3.476 123.441 119.950 0.025 0.000 2.547 23 F HA 0.718 5.245 4.527 0.000 0.000 0.316 23 F C -0.889 174.937 175.800 0.043 0.000 1.121 23 F CA -0.402 57.615 58.000 0.028 0.000 0.911 23 F CB 1.718 40.718 39.000 -0.001 0.000 1.179 23 F HN 0.642 nan 8.300 nan 0.000 0.443 24 E N 4.241 124.001 120.200 -0.735 0.000 2.290 24 E HA 0.655 5.006 4.350 0.000 0.000 0.274 24 E C -1.458 174.792 176.600 -0.583 0.000 0.889 24 E CA -1.054 55.074 56.400 -0.455 0.000 0.760 24 E CB 2.033 31.610 29.700 -0.206 0.000 1.206 24 E HN 0.644 nan 8.360 nan 0.000 0.419 25 A N 3.951 126.596 122.820 -0.292 0.000 3.105 25 A HA 0.334 4.654 4.320 0.000 0.000 0.336 25 A C -1.592 175.949 177.584 -0.072 0.000 1.042 25 A CA -1.109 50.853 52.037 -0.124 0.000 0.851 25 A CB 0.080 19.196 19.000 0.194 0.000 1.068 25 A HN 0.454 nan 8.150 nan 0.000 0.477 26 P HA -0.180 nan 4.420 nan 0.000 0.216 26 P C 0.333 177.603 177.300 -0.050 0.000 1.150 26 P CA 1.237 64.301 63.100 -0.060 0.000 0.843 26 P CB 0.177 31.839 31.700 -0.063 0.000 0.787 27 N N -0.183 118.455 118.700 -0.103 0.000 2.314 27 N HA 0.175 4.915 4.740 0.000 0.000 0.200 27 N C 0.651 175.929 175.510 -0.387 0.000 1.135 27 N CA 0.060 53.013 53.050 -0.161 0.000 0.835 27 N CB 0.063 38.416 38.487 -0.224 0.000 0.989 27 N HN 0.186 nan 8.380 nan 0.000 0.478 28 A N 1.944 124.591 122.820 -0.289 0.000 2.340 28 A HA 0.376 4.696 4.320 0.000 0.000 0.268 28 A C -0.905 176.555 177.584 -0.207 0.000 1.100 28 A CA -0.911 50.843 52.037 -0.472 0.000 0.803 28 A CB 0.559 19.348 19.000 -0.352 0.000 1.043 28 A HN 0.021 nan 8.150 nan 0.000 0.488 29 P HA -0.040 nan 4.420 nan 0.000 0.257 29 P C 0.955 178.073 177.300 -0.303 0.000 1.241 29 P CA 0.729 63.625 63.100 -0.340 0.000 0.816 29 P CB -0.097 31.692 31.700 0.148 0.000 1.150 30 H N 0.087 119.064 119.070 -0.154 0.000 2.387 30 H HA -0.059 4.497 4.556 0.000 0.000 0.299 30 H C 1.493 176.754 175.328 -0.111 0.000 1.099 30 H CA 0.983 56.982 56.048 -0.082 0.000 1.315 30 H CB -0.863 28.869 29.762 -0.050 0.000 1.380 30 H HN -0.056 nan 8.280 nan 0.000 0.513 31 V N 1.120 120.466 119.914 -0.945 0.000 2.867 31 V HA -0.199 3.921 4.120 0.000 0.000 0.260 31 V C 1.713 177.642 176.094 -0.275 0.000 1.099 31 V CA 1.112 63.053 62.300 -0.599 0.000 1.122 31 V CB -1.186 30.311 31.823 -0.544 0.000 0.708 31 V HN 0.213 nan 8.190 nan 0.000 0.490 32 F N 0.424 120.281 119.950 -0.156 0.000 2.408 32 F HA -0.112 4.415 4.527 0.000 0.000 0.300 32 F C 2.332 178.063 175.800 -0.114 0.000 1.090 32 F CA 0.943 58.842 58.000 -0.168 0.000 1.427 32 F CB -0.898 37.996 39.000 -0.177 0.000 1.070 32 F HN 0.329 nan 8.300 nan 0.000 0.549 33 Q N 0.230 120.075 119.800 0.075 0.000 2.439 33 Q HA -0.114 4.226 4.340 0.000 0.000 0.211 33 Q C 0.234 176.259 176.000 0.043 0.000 0.978 33 Q CA 0.882 56.730 55.803 0.076 0.000 0.897 33 Q CB -0.227 28.570 28.738 0.098 0.000 0.956 33 Q HN 0.335 nan 8.270 nan 0.000 0.483 34 K N 2.704 123.042 120.400 -0.102 0.000 2.357 34 K HA 0.059 4.379 4.320 0.000 0.000 0.251 34 K C -1.016 175.354 176.600 -0.384 0.000 1.069 34 K CA -0.320 55.727 56.287 -0.401 0.000 0.994 34 K CB 0.555 32.484 32.500 -0.952 0.000 1.411 34 K HN 0.054 nan 8.250 nan 0.000 0.450 35 D N 3.220 123.618 120.400 -0.004 0.000 2.631 35 D HA 0.081 4.721 4.640 0.000 0.000 0.227 35 D C -0.455 175.998 176.300 0.255 0.000 1.146 35 D CA -0.554 53.490 54.000 0.073 0.000 1.009 35 D CB -0.293 40.566 40.800 0.099 0.000 1.057 35 D HN 0.391 nan 8.370 nan 0.000 0.509 36 W N -0.100 121.262 121.300 0.103 0.000 3.003 36 W HA 0.507 5.167 4.660 0.000 0.000 0.362 36 W C -0.894 175.691 176.519 0.110 0.000 1.213 36 W CA -1.471 55.925 57.345 0.086 0.000 1.157 36 W CB 0.374 29.873 29.460 0.066 0.000 1.493 36 W HN -0.108 nan 8.180 nan 0.000 0.589 37 Q N 2.444 122.504 119.800 0.434 0.000 2.286 37 Q HA 0.377 4.718 4.340 0.000 0.000 0.267 37 Q C -2.254 173.907 176.000 0.268 0.000 1.028 37 Q CA -1.487 54.486 55.803 0.283 0.000 0.901 37 Q CB 0.716 29.591 28.738 0.230 0.000 1.183 37 Q HN 0.108 nan 8.270 nan 0.000 0.392 38 P HA 0.054 nan 4.420 nan 0.000 0.271 38 P C -0.903 176.423 177.300 0.044 0.000 1.216 38 P CA -0.164 62.957 63.100 0.036 0.000 0.776 38 P CB 0.674 32.350 31.700 -0.040 0.000 0.881 39 E N 1.305 121.516 120.200 0.018 0.000 2.338 39 E HA 0.217 4.568 4.350 0.000 0.000 0.272 39 E C -0.483 176.076 176.600 -0.068 0.000 1.029 39 E CA -0.197 56.208 56.400 0.008 0.000 0.872 39 E CB 0.794 30.503 29.700 0.015 0.000 1.015 39 E HN 0.097 nan 8.360 nan 0.000 0.417 40 V N 4.356 124.250 119.914 -0.035 0.000 2.487 40 V HA 0.264 4.384 4.120 0.000 0.000 0.298 40 V C 0.005 176.084 176.094 -0.026 0.000 1.028 40 V CA -0.889 61.381 62.300 -0.051 0.000 0.860 40 V CB 1.756 33.587 31.823 0.013 0.000 0.991 40 V HN 0.373 nan 8.190 nan 0.000 0.427 41 K N 3.988 124.361 120.400 -0.045 0.000 2.206 41 K HA 0.664 4.984 4.320 0.000 0.000 0.264 41 K C -1.078 175.524 176.600 0.003 0.000 0.967 41 K CA -0.682 55.593 56.287 -0.021 0.000 0.844 41 K CB 2.410 34.888 32.500 -0.036 0.000 1.099 41 K HN 0.524 nan 8.250 nan 0.000 0.441 42 L N 1.803 123.039 121.223 0.023 0.000 2.362 42 L HA 0.481 4.821 4.340 0.000 0.000 0.275 42 L C -1.212 175.683 176.870 0.041 0.000 0.998 42 L CA -0.176 54.693 54.840 0.050 0.000 0.820 42 L CB 1.862 43.965 42.059 0.075 0.000 1.270 42 L HN 0.541 nan 8.230 nan 0.000 0.415 43 D N 3.311 123.744 120.400 0.056 0.000 2.780 43 D HA 0.643 5.283 4.640 0.000 0.000 0.242 43 D C -1.324 175.021 176.300 0.076 0.000 1.135 43 D CA -0.218 53.812 54.000 0.049 0.000 0.859 43 D CB 1.689 42.512 40.800 0.039 0.000 1.530 43 D HN 0.508 nan 8.370 nan 0.000 0.493 44 L N 2.032 123.295 121.223 0.067 0.000 2.333 44 L HA 0.701 5.042 4.340 0.000 0.000 0.269 44 L C -0.926 175.990 176.870 0.077 0.000 1.010 44 L CA -0.885 54.013 54.840 0.096 0.000 0.818 44 L CB 2.001 44.112 42.059 0.086 0.000 1.306 44 L HN 0.381 nan 8.230 nan 0.000 0.430 45 D N -0.249 120.204 120.400 0.087 0.000 2.886 45 D HA 0.422 5.062 4.640 0.000 0.000 0.216 45 D C -1.298 175.032 176.300 0.050 0.000 1.256 45 D CA -0.082 53.951 54.000 0.055 0.000 0.844 45 D CB 2.424 43.254 40.800 0.049 0.000 1.669 45 D HN 0.436 nan 8.370 nan 0.000 0.513 46 T N 0.958 115.518 114.554 0.011 0.000 2.907 46 T HA 0.973 5.324 4.350 0.000 0.000 0.290 46 T C -1.504 173.178 174.700 -0.029 0.000 1.066 46 T CA -0.007 62.085 62.100 -0.013 0.000 1.012 46 T CB 1.219 70.059 68.868 -0.047 0.000 1.184 46 T HN 0.709 nan 8.240 nan 0.000 0.522 47 A N 1.294 124.100 122.820 -0.024 0.000 2.567 47 A HA 0.781 5.101 4.320 0.000 0.000 0.291 47 A C -0.791 176.799 177.584 0.011 0.000 1.048 47 A CA -0.235 51.801 52.037 -0.002 0.000 0.661 47 A CB 0.847 19.860 19.000 0.021 0.000 1.288 47 A HN 1.595 nan 8.150 nan 0.000 0.424 48 S N -0.581 115.142 115.700 0.038 0.000 2.656 48 S HA 0.967 5.437 4.470 0.000 0.000 0.273 48 S C -0.636 174.028 174.600 0.106 0.000 1.168 48 S CA 0.071 58.315 58.200 0.075 0.000 0.817 48 S CB 1.241 64.477 63.200 0.060 0.000 1.146 48 S HN 2.596 nan 8.310 nan 0.000 0.475 49 S N -0.253 115.537 115.700 0.150 0.000 2.578 49 S HA 0.416 4.886 4.470 0.000 0.000 0.285 49 S C -1.467 173.208 174.600 0.126 0.000 1.126 49 S CA -0.736 57.541 58.200 0.128 0.000 0.878 49 S CB 1.203 64.451 63.200 0.081 0.000 1.091 49 S HN 1.035 nan 8.310 nan 0.000 0.450 50 Q N 1.508 121.337 119.800 0.047 0.000 2.288 50 Q HA 0.534 4.874 4.340 0.000 0.000 0.254 50 Q C -0.003 175.906 176.000 -0.151 0.000 0.932 50 Q CA -0.524 55.157 55.803 -0.202 0.000 0.902 50 Q CB 0.751 29.321 28.738 -0.279 0.000 1.203 50 Q HN 0.836 nan 8.270 nan 0.000 0.415 51 L N 2.030 123.136 121.223 -0.195 0.000 2.672 51 L HA 0.528 4.868 4.340 0.000 0.000 0.236 51 L C 0.337 177.133 176.870 -0.123 0.000 1.092 51 L CA 0.160 54.934 54.840 -0.109 0.000 0.887 51 L CB 0.538 42.557 42.059 -0.067 0.000 1.168 51 L HN 0.693 nan 8.230 nan 0.000 0.502 52 A N -1.197 121.510 122.820 -0.187 0.000 2.573 52 A HA 0.428 4.748 4.320 0.000 0.000 0.310 52 A C -1.671 175.791 177.584 -0.202 0.000 1.142 52 A CA -0.677 51.272 52.037 -0.148 0.000 0.620 52 A CB 0.452 19.390 19.000 -0.103 0.000 1.382 52 A HN -0.074 nan 8.150 nan 0.000 0.545 53 D N 1.855 122.180 120.400 -0.125 0.000 2.348 53 D HA 0.402 5.042 4.640 0.000 0.000 0.253 53 D C -0.581 175.667 176.300 -0.086 0.000 1.161 53 D CA 0.954 54.894 54.000 -0.099 0.000 0.876 53 D CB 0.568 41.346 40.800 -0.038 0.000 1.160 53 D HN 0.452 nan 8.370 nan 0.000 0.459 54 D N 0.378 120.744 120.400 -0.057 0.000 3.012 54 D HA -0.158 4.482 4.640 0.000 0.000 0.222 54 D C -0.596 175.750 176.300 0.076 0.000 1.167 54 D CA 0.594 54.666 54.000 0.120 0.000 0.854 54 D CB -1.139 39.720 40.800 0.098 0.000 1.107 54 D HN 0.120 nan 8.370 nan 0.000 0.421 55 V N 0.849 120.634 119.914 -0.215 0.000 2.525 55 V HA 0.494 4.614 4.120 0.000 0.000 0.299 55 V C -0.501 175.421 176.094 -0.286 0.000 1.034 55 V CA -0.773 61.465 62.300 -0.102 0.000 0.863 55 V CB 1.626 33.394 31.823 -0.091 0.000 0.999 55 V HN -0.001 nan 8.190 nan 0.000 0.423 56 Y N 1.479 121.821 120.300 0.069 0.000 2.545 56 Y HA 0.602 5.152 4.550 0.000 0.000 0.348 56 Y C 0.081 176.077 175.900 0.161 0.000 1.002 56 Y CA -1.030 57.126 58.100 0.094 0.000 1.039 56 Y CB 1.902 40.409 38.460 0.079 0.000 1.271 56 Y HN 0.628 nan 8.280 nan 0.000 0.467 57 E N 1.734 122.104 120.200 0.284 0.000 2.171 57 E HA 0.686 5.036 4.350 0.000 0.000 0.271 57 E C -1.853 174.888 176.600 0.235 0.000 0.916 57 E CA -0.648 55.902 56.400 0.249 0.000 0.774 57 E CB 1.478 31.284 29.700 0.177 0.000 1.128 57 E HN 0.501 nan 8.360 nan 0.000 0.403 58 V N 4.409 124.482 119.914 0.266 0.000 2.540 58 V HA 0.385 4.505 4.120 0.000 0.000 0.302 58 V C -0.510 175.631 176.094 0.078 0.000 1.035 58 V CA -0.830 61.555 62.300 0.142 0.000 0.873 58 V CB 1.839 33.702 31.823 0.068 0.000 0.992 58 V HN 0.514 nan 8.190 nan 0.000 0.428 59 V N 5.633 125.561 119.914 0.023 0.000 2.487 59 V HA 0.473 4.593 4.120 0.000 0.000 0.298 59 V C -0.416 175.676 176.094 -0.004 0.000 1.028 59 V CA -0.539 61.755 62.300 -0.010 0.000 0.860 59 V CB 1.947 33.776 31.823 0.009 0.000 0.991 59 V HN 0.687 nan 8.190 nan 0.000 0.427 60 L N 5.748 126.970 121.223 -0.002 0.000 2.298 60 L HA 0.604 4.944 4.340 0.000 0.000 0.284 60 L C -0.113 176.798 176.870 0.067 0.000 1.013 60 L CA -0.495 54.371 54.840 0.043 0.000 0.824 60 L CB 1.167 43.266 42.059 0.067 0.000 1.221 60 L HN 0.626 nan 8.230 nan 0.000 0.418 61 R N 4.552 125.101 120.500 0.082 0.000 2.229 61 R HA 0.489 4.829 4.340 0.000 0.000 0.332 61 R C -1.601 174.770 176.300 0.117 0.000 0.989 61 R CA -0.443 55.706 56.100 0.081 0.000 0.842 61 R CB 1.516 31.854 30.300 0.062 0.000 1.119 61 R HN 0.437 nan 8.270 nan 0.000 0.456 62 V N 3.985 123.971 119.914 0.120 0.000 2.417 62 V HA 0.353 4.473 4.120 0.000 0.000 0.291 62 V C -0.104 176.054 176.094 0.107 0.000 1.024 62 V CA -0.537 61.851 62.300 0.146 0.000 0.861 62 V CB 1.946 33.868 31.823 0.165 0.000 0.985 62 V HN 0.736 nan 8.190 nan 0.000 0.436 63 T N 4.416 119.030 114.554 0.100 0.000 2.792 63 T HA 0.611 4.961 4.350 0.000 0.000 0.280 63 T C -0.505 174.242 174.700 0.078 0.000 0.990 63 T CA -0.420 61.727 62.100 0.078 0.000 0.960 63 T CB 1.695 70.596 68.868 0.055 0.000 0.939 63 T HN 0.329 nan 8.240 nan 0.000 0.439 64 V N 3.582 123.549 119.914 0.088 0.000 2.409 64 V HA 0.508 4.628 4.120 0.000 0.000 0.291 64 V C 0.001 176.107 176.094 0.020 0.000 1.020 64 V CA -0.695 61.657 62.300 0.087 0.000 0.848 64 V CB 1.933 33.865 31.823 0.182 0.000 0.990 64 V HN 0.976 nan 8.190 nan 0.000 0.430 65 T N 4.652 119.166 114.554 -0.067 0.000 2.791 65 T HA 0.741 5.091 4.350 0.000 0.000 0.288 65 T C -0.070 174.443 174.700 -0.312 0.000 0.999 65 T CA -0.253 61.744 62.100 -0.173 0.000 0.952 65 T CB 1.389 70.189 68.868 -0.113 0.000 0.938 65 T HN 0.898 nan 8.240 nan 0.000 0.444 66 A N 2.946 125.398 122.820 -0.613 0.000 2.374 66 A HA 0.922 5.242 4.320 0.000 0.000 0.317 66 A C -0.116 177.103 177.584 -0.608 0.000 1.094 66 A CA -0.834 50.744 52.037 -0.765 0.000 0.765 66 A CB 1.260 19.285 19.000 -1.625 0.000 1.268 66 A HN 0.867 nan 8.150 nan 0.000 0.438 67 S N 0.788 116.262 115.700 -0.377 0.000 2.546 67 S HA 0.749 5.219 4.470 0.000 0.000 0.274 67 S C -1.216 173.292 174.600 -0.152 0.000 1.121 67 S CA -0.624 57.425 58.200 -0.252 0.000 0.887 67 S CB 1.091 64.200 63.200 -0.152 0.000 1.094 67 S HN 0.635 nan 8.310 nan 0.000 0.474 68 L N 2.834 123.973 121.223 -0.139 0.000 2.316 68 L HA 0.685 5.025 4.340 0.000 0.000 0.280 68 L C 1.038 177.940 176.870 0.053 0.000 1.006 68 L CA 0.284 55.044 54.840 -0.133 0.000 0.836 68 L CB 0.830 42.650 42.059 -0.398 0.000 1.221 68 L HN 1.330 nan 8.230 nan 0.000 0.418 69 G N 3.042 112.030 108.800 0.313 0.000 2.509 69 G HA2 -0.288 3.672 3.960 0.000 0.000 0.259 69 G HA3 -0.288 3.672 3.960 0.000 0.000 0.259 69 G C 0.331 175.316 174.900 0.140 0.000 1.169 69 G CA 0.413 45.700 45.100 0.313 0.000 0.953 69 G HN 0.836 nan 8.290 nan 0.000 0.563 70 E N 1.110 121.371 120.200 0.101 0.000 2.423 70 E HA 0.389 4.740 4.350 0.000 0.000 0.198 70 E C 0.495 177.111 176.600 0.027 0.000 1.038 70 E CA 0.505 56.937 56.400 0.052 0.000 1.011 70 E CB 0.033 29.762 29.700 0.048 0.000 1.118 70 E HN 0.863 nan 8.360 nan 0.000 0.451 71 E N 0.205 120.414 120.200 0.014 0.000 2.367 71 E HA 0.309 4.659 4.350 0.000 0.000 0.273 71 E C -0.969 175.585 176.600 -0.077 0.000 0.903 71 E CA -0.994 55.398 56.400 -0.014 0.000 0.764 71 E CB 1.405 31.121 29.700 0.026 0.000 1.252 71 E HN -0.173 nan 8.360 nan 0.000 0.446 72 T N 1.755 116.248 114.554 -0.102 0.000 2.902 72 T HA 0.240 4.590 4.350 0.000 0.000 0.301 72 T C 0.760 175.320 174.700 -0.233 0.000 1.012 72 T CA 0.481 62.475 62.100 -0.177 0.000 1.151 72 T CB 1.141 69.911 68.868 -0.163 0.000 0.946 72 T HN 0.616 nan 8.240 nan 0.000 0.542 73 A N 3.750 126.352 122.820 -0.364 0.000 1.881 73 A HA 0.539 4.859 4.320 0.000 0.000 0.210 73 A C 0.337 177.600 177.584 -0.534 0.000 1.239 73 A CA 0.501 52.280 52.037 -0.430 0.000 0.629 73 A CB 0.040 18.696 19.000 -0.575 0.000 0.906 73 A HN 0.829 nan 8.150 nan 0.000 0.460 74 F N -3.030 116.577 119.950 -0.571 0.000 2.741 74 F HA 0.710 5.237 4.527 0.000 0.000 0.311 74 F C -1.643 173.905 175.800 -0.420 0.000 1.149 74 F CA -1.746 55.890 58.000 -0.607 0.000 0.930 74 F CB 0.725 39.226 39.000 -0.832 0.000 1.312 74 F HN -0.002 nan 8.300 nan 0.000 0.450 75 L N 2.304 123.427 121.223 -0.166 0.000 2.365 75 L HA 0.744 5.084 4.340 0.000 0.000 0.273 75 L C -1.134 175.737 176.870 0.003 0.000 1.000 75 L CA -0.831 53.958 54.840 -0.084 0.000 0.819 75 L CB 1.886 43.873 42.059 -0.120 0.000 1.284 75 L HN 0.981 nan 8.230 nan 0.000 0.418 76 C N 2.659 122.047 119.300 0.147 0.000 2.551 76 C HA 0.575 5.035 4.460 0.000 0.000 0.332 76 C C -0.698 174.375 174.990 0.139 0.000 1.139 76 C CA -0.205 58.939 59.018 0.210 0.000 1.328 76 C CB 1.464 29.419 27.740 0.360 0.000 1.903 76 C HN 0.972 nan 8.230 nan 0.000 0.459 77 E N 3.427 123.695 120.200 0.114 0.000 2.293 77 E HA 0.810 5.160 4.350 0.000 0.000 0.270 77 E C -1.669 174.979 176.600 0.079 0.000 0.879 77 E CA -0.474 55.977 56.400 0.085 0.000 0.756 77 E CB 2.200 31.937 29.700 0.062 0.000 1.208 77 E HN 0.561 nan 8.360 nan 0.000 0.428 78 V N 3.195 123.149 119.914 0.067 0.000 2.808 78 V HA 0.281 4.401 4.120 0.000 0.000 0.308 78 V C -0.970 175.151 176.094 0.045 0.000 1.099 78 V CA -0.821 61.510 62.300 0.052 0.000 0.920 78 V CB 2.037 33.883 31.823 0.038 0.000 1.014 78 V HN 0.689 nan 8.190 nan 0.000 0.425 79 Q N 2.697 122.516 119.800 0.032 0.000 2.425 79 Q HA 0.462 4.802 4.340 0.000 0.000 0.254 79 Q C -0.945 175.043 176.000 -0.020 0.000 1.032 79 Q CA -0.521 55.293 55.803 0.018 0.000 0.798 79 Q CB 2.136 30.890 28.738 0.026 0.000 1.210 79 Q HN 0.659 nan 8.270 nan 0.000 0.491 80 Q N 1.500 121.276 119.800 -0.039 0.000 2.368 80 Q HA 0.515 4.855 4.340 0.000 0.000 0.256 80 Q C -0.693 175.182 176.000 -0.208 0.000 0.980 80 Q CA -0.181 55.556 55.803 -0.111 0.000 0.887 80 Q CB 1.301 30.011 28.738 -0.046 0.000 1.221 80 Q HN 0.691 nan 8.270 nan 0.000 0.458 81 G N 1.238 109.759 108.800 -0.465 0.000 2.509 81 G HA2 0.811 4.771 3.960 0.000 0.000 0.328 81 G HA3 0.811 4.771 3.960 0.000 0.000 0.328 81 G C -0.860 173.487 174.900 -0.922 0.000 1.194 81 G CA -0.465 44.243 45.100 -0.652 0.000 0.967 81 G HN 0.723 nan 8.290 nan 0.000 0.488 82 G N -1.077 107.394 108.800 -0.548 0.000 2.720 82 G HA2 0.525 4.485 3.960 0.000 0.000 0.295 82 G HA3 0.525 4.485 3.960 0.000 0.000 0.295 82 G C -1.449 173.232 174.900 -0.365 0.000 1.437 82 G CA -0.669 44.094 45.100 -0.561 0.000 0.886 82 G HN 0.625 nan 8.290 nan 0.000 0.509 83 I N 0.928 121.227 120.570 -0.452 0.000 2.362 83 I HA 0.487 4.657 4.170 0.000 0.000 0.289 83 I C -0.999 174.821 176.117 -0.495 0.000 0.994 83 I CA -0.568 60.600 61.300 -0.220 0.000 1.158 83 I CB 1.384 39.351 38.000 -0.054 0.000 1.315 83 I HN 0.241 nan 8.210 nan 0.000 0.451 84 F N 3.078 122.994 119.950 -0.057 0.000 2.546 84 F HA 0.443 4.970 4.527 0.000 0.000 0.320 84 F C 0.399 176.112 175.800 -0.145 0.000 1.076 84 F CA -0.859 57.017 58.000 -0.206 0.000 0.928 84 F CB 1.786 40.575 39.000 -0.352 0.000 1.189 84 F HN 0.186 nan 8.300 nan 0.000 0.465 85 S N 3.338 119.003 115.700 -0.059 0.000 2.422 85 S HA 0.666 5.136 4.470 0.000 0.000 0.298 85 S C -0.485 174.092 174.600 -0.039 0.000 1.118 85 S CA -0.439 57.754 58.200 -0.011 0.000 1.083 85 S CB -0.072 63.109 63.200 -0.033 0.000 0.971 85 S HN 0.373 nan 8.310 nan 0.000 0.478 86 I N 2.863 123.507 120.570 0.124 0.000 2.478 86 I HA 0.722 4.892 4.170 0.000 0.000 0.287 86 I C -0.252 175.972 176.117 0.177 0.000 1.042 86 I CA -0.657 60.726 61.300 0.138 0.000 1.067 86 I CB 1.748 39.792 38.000 0.074 0.000 1.233 86 I HN 0.623 nan 8.210 nan 0.000 0.431 87 A N 3.661 126.560 122.820 0.132 0.000 2.549 87 A HA 0.800 5.120 4.320 0.000 0.000 0.297 87 A C 0.332 177.963 177.584 0.078 0.000 1.061 87 A CA 0.075 52.176 52.037 0.107 0.000 0.690 87 A CB 1.714 20.766 19.000 0.088 0.000 1.287 87 A HN 1.224 nan 8.150 nan 0.000 0.402 88 G N -0.114 108.723 108.800 0.061 0.000 2.175 88 G HA2 -0.139 3.821 3.960 0.000 0.000 0.244 88 G HA3 -0.139 3.821 3.960 0.000 0.000 0.244 88 G C -0.038 174.877 174.900 0.025 0.000 0.982 88 G CA 0.373 45.497 45.100 0.040 0.000 0.641 88 G HN 1.049 nan 8.290 nan 0.000 0.527 89 I N 0.501 121.087 120.570 0.026 0.000 2.646 89 I HA 0.743 4.913 4.170 0.000 0.000 0.299 89 I C -0.211 175.912 176.117 0.010 0.000 1.036 89 I CA -1.128 60.173 61.300 0.002 0.000 1.074 89 I CB 2.175 40.163 38.000 -0.020 0.000 1.258 89 I HN 0.224 nan 8.210 nan 0.000 0.430 90 E N 2.412 122.615 120.200 0.006 0.000 2.445 90 E HA 0.724 5.075 4.350 0.000 0.000 0.279 90 E C 0.092 176.704 176.600 0.021 0.000 1.018 90 E CA -0.395 56.017 56.400 0.019 0.000 0.816 90 E CB 0.331 30.048 29.700 0.028 0.000 1.356 90 E HN 0.777 nan 8.360 nan 0.000 0.462 91 G N 0.418 109.239 108.800 0.034 0.000 2.634 91 G HA2 -0.416 3.544 3.960 0.000 0.000 0.318 91 G HA3 -0.416 3.544 3.960 0.000 0.000 0.318 91 G C 1.077 176.012 174.900 0.058 0.000 1.207 91 G CA 1.224 46.350 45.100 0.043 0.000 0.987 91 G HN 0.726 nan 8.290 nan 0.000 0.547 92 T N 0.767 115.358 114.554 0.062 0.000 2.904 92 T HA -0.025 4.325 4.350 0.000 0.000 0.267 92 T C 2.273 177.042 174.700 0.114 0.000 1.059 92 T CA 2.018 64.178 62.100 0.099 0.000 1.137 92 T CB -0.149 68.763 68.868 0.074 0.000 0.879 92 T HN 0.554 nan 8.240 nan 0.000 0.467 93 Q N 0.051 119.881 119.800 0.051 0.000 2.119 93 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 93 Q C 2.260 178.269 176.000 0.014 0.000 0.972 93 Q CA 1.159 56.976 55.803 0.022 0.000 0.847 93 Q CB -0.162 28.563 28.738 -0.023 0.000 0.903 93 Q HN 0.378 nan 8.270 nan 0.000 0.433 94 M N -0.059 119.536 119.600 -0.009 0.000 2.175 94 M HA -0.025 4.455 4.480 0.000 0.000 0.264 94 M C 1.824 178.069 176.300 -0.092 0.000 1.063 94 M CA 1.841 57.095 55.300 -0.078 0.000 1.119 94 M CB -0.406 32.145 32.600 -0.082 0.000 1.377 94 M HN 0.184 nan 8.290 nan 0.000 0.415 95 A N -0.986 121.840 122.820 0.011 0.000 1.933 95 A HA -0.222 4.098 4.320 0.000 0.000 0.218 95 A C 2.335 179.830 177.584 -0.147 0.000 1.175 95 A CA 1.915 53.983 52.037 0.052 0.000 0.628 95 A CB -1.342 17.818 19.000 0.267 0.000 0.814 95 A HN 0.789 nan 8.150 nan 0.000 0.444 96 H N -1.138 117.825 119.070 -0.179 0.000 2.436 96 H HA -0.104 4.452 4.556 0.000 0.000 0.294 96 H C 2.118 177.201 175.328 -0.409 0.000 1.048 96 H CA 1.666 57.442 56.048 -0.454 0.000 1.353 96 H CB -0.348 29.391 29.762 -0.037 0.000 1.414 96 H HN 0.492 nan 8.280 nan 0.000 0.536 97 C N 0.467 119.628 119.300 -0.231 0.000 2.446 97 C HA -0.016 4.444 4.460 0.000 0.000 0.279 97 C C 2.603 177.412 174.990 -0.301 0.000 1.366 97 C CA 0.299 59.180 59.018 -0.229 0.000 1.763 97 C CB -1.250 26.387 27.740 -0.171 0.000 1.929 97 C HN 0.434 nan 8.230 nan 0.000 0.509 98 L N 0.812 121.821 121.223 -0.357 0.000 2.202 98 L HA 0.279 4.620 4.340 0.000 0.000 0.205 98 L C 2.619 179.247 176.870 -0.403 0.000 1.083 98 L CA 2.201 56.834 54.840 -0.344 0.000 0.790 98 L CB -1.175 40.726 42.059 -0.264 0.000 0.942 98 L HN 0.414 nan 8.230 nan 0.000 0.452 99 G N -2.257 106.186 108.800 -0.594 0.000 2.880 99 G HA2 0.307 4.267 3.960 0.000 0.000 0.209 99 G HA3 0.307 4.267 3.960 0.000 0.000 0.209 99 G C 1.067 175.559 174.900 -0.680 0.000 1.157 99 G CA 0.804 45.510 45.100 -0.657 0.000 0.779 99 G HN 0.440 nan 8.290 nan 0.000 0.539 100 A N -0.733 121.629 122.820 -0.764 0.000 1.786 100 A HA 0.347 4.667 4.320 0.000 0.000 0.208 100 A C 1.651 178.938 177.584 -0.495 0.000 1.787 100 A CA 0.497 52.182 52.037 -0.588 0.000 1.125 100 A CB -0.569 17.982 19.000 -0.749 0.000 1.082 100 A HN 0.073 nan 8.150 nan 0.000 0.534 101 Y N 1.155 121.085 120.300 -0.617 0.000 2.097 101 Y HA -0.323 4.227 4.550 0.000 0.000 0.282 101 Y C 2.592 178.239 175.900 -0.421 0.000 1.152 101 Y CA 2.299 60.141 58.100 -0.429 0.000 1.136 101 Y CB -0.632 37.592 38.460 -0.393 0.000 0.975 101 Y HN 0.426 nan 8.280 nan 0.000 0.498 102 C N 0.035 119.099 119.300 -0.394 0.000 2.446 102 C HA -0.101 4.359 4.460 0.000 0.000 0.277 102 C C 0.110 174.831 174.990 -0.448 0.000 1.275 102 C CA 1.110 59.808 59.018 -0.533 0.000 1.727 102 C CB -1.739 25.529 27.740 -0.786 0.000 2.010 102 C HN 0.451 nan 8.230 nan 0.000 0.486 103 P HA -0.129 nan 4.420 nan 0.000 0.216 103 P C 1.385 178.114 177.300 -0.952 0.000 1.153 103 P CA 1.335 64.027 63.100 -0.681 0.000 0.848 103 P CB -0.405 30.801 31.700 -0.823 0.000 0.787 104 N N -0.302 117.728 118.700 -1.116 0.000 2.289 104 N HA -0.132 4.608 4.740 0.000 0.000 0.184 104 N C 1.427 176.792 175.510 -0.241 0.000 1.016 104 N CA 0.961 53.603 53.050 -0.679 0.000 0.872 104 N CB -0.132 38.150 38.487 -0.340 0.000 0.973 104 N HN -0.020 nan 8.380 nan 0.000 0.433 105 I N 1.187 121.600 120.570 -0.262 0.000 2.406 105 I HA -0.135 4.035 4.170 0.000 0.000 0.249 105 I C 2.116 178.316 176.117 0.139 0.000 1.122 105 I CA 0.621 61.891 61.300 -0.051 0.000 1.431 105 I CB -0.713 37.288 38.000 0.002 0.000 1.087 105 I HN 0.193 nan 8.210 nan 0.000 0.424 106 L N -0.976 120.296 121.223 0.083 0.000 2.313 106 L HA -0.139 4.201 4.340 0.000 0.000 0.214 106 L C 2.475 179.486 176.870 0.234 0.000 1.119 106 L CA 0.568 55.502 54.840 0.158 0.000 0.809 106 L CB -0.597 41.496 42.059 0.057 0.000 0.933 106 L HN 0.054 nan 8.230 nan 0.000 0.449 107 F N 1.930 121.913 119.950 0.054 0.000 2.095 107 F HA -0.131 4.396 4.527 0.000 0.000 0.298 107 F C -0.346 175.517 175.800 0.104 0.000 1.104 107 F CA 1.524 59.601 58.000 0.127 0.000 1.232 107 F CB -1.380 37.769 39.000 0.248 0.000 0.987 107 F HN 0.037 nan 8.300 nan 0.000 0.475 108 P HA -0.221 nan 4.420 nan 0.000 0.216 108 P C 1.233 178.385 177.300 -0.247 0.000 1.153 108 P CA 2.004 65.028 63.100 -0.126 0.000 0.858 108 P CB -0.296 31.309 31.700 -0.160 0.000 0.789 109 Y N -0.706 119.547 120.300 -0.078 0.000 2.263 109 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 109 Y C 2.581 178.407 175.900 -0.123 0.000 1.130 109 Y CA 1.039 59.089 58.100 -0.083 0.000 1.179 109 Y CB -1.383 37.042 38.460 -0.059 0.000 0.998 109 Y HN -0.111 nan 8.280 nan 0.000 0.532 110 A N 0.496 123.308 122.820 -0.013 0.000 1.902 110 A HA -0.223 4.097 4.320 0.000 0.000 0.217 110 A C 2.284 179.741 177.584 -0.212 0.000 1.181 110 A CA 1.821 53.794 52.037 -0.106 0.000 0.623 110 A CB -0.721 18.209 19.000 -0.116 0.000 0.818 110 A HN 0.449 nan 8.150 nan 0.000 0.443 111 R N -0.286 119.985 120.500 -0.382 0.000 2.070 111 R HA -0.190 4.150 4.340 0.000 0.000 0.233 111 R C 2.235 178.430 176.300 -0.175 0.000 1.137 111 R CA 1.822 57.722 56.100 -0.333 0.000 0.945 111 R CB -0.347 29.724 30.300 -0.382 0.000 0.845 111 R HN 0.513 nan 8.270 nan 0.000 0.430 112 E N 0.730 120.836 120.200 -0.156 0.000 2.085 112 E HA -0.238 4.112 4.350 0.000 0.000 0.194 112 E C 1.911 178.463 176.600 -0.081 0.000 0.994 112 E CA 1.581 57.914 56.400 -0.110 0.000 0.801 112 E CB -0.575 29.055 29.700 -0.115 0.000 0.743 112 E HN 0.494 nan 8.360 nan 0.000 0.453 113 C N 0.283 119.544 119.300 -0.064 0.000 2.429 113 C HA -0.062 4.398 4.460 0.000 0.000 0.277 113 C C 2.858 177.813 174.990 -0.060 0.000 1.262 113 C CA 0.653 59.645 59.018 -0.045 0.000 1.733 113 C CB -1.175 26.555 27.740 -0.017 0.000 2.010 113 C HN 0.488 nan 8.230 nan 0.000 0.483 114 I N 0.472 121.006 120.570 -0.060 0.000 2.252 114 I HA -0.165 4.005 4.170 0.000 0.000 0.245 114 I C 2.626 178.697 176.117 -0.078 0.000 1.102 114 I CA 1.957 63.232 61.300 -0.043 0.000 1.385 114 I CB -0.816 37.175 38.000 -0.015 0.000 1.064 114 I HN 0.357 nan 8.210 nan 0.000 0.414 115 T N -0.200 114.307 114.554 -0.078 0.000 2.665 115 T HA -0.245 4.106 4.350 0.000 0.000 0.268 115 T C 2.100 176.730 174.700 -0.117 0.000 1.035 115 T CA 2.043 64.094 62.100 -0.080 0.000 1.151 115 T CB -0.344 68.483 68.868 -0.068 0.000 0.862 115 T HN 0.348 nan 8.240 nan 0.000 0.438 116 S N 0.442 116.072 115.700 -0.117 0.000 2.382 116 S HA -0.061 4.409 4.470 0.000 0.000 0.228 116 S C 2.099 176.571 174.600 -0.213 0.000 1.027 116 S CA 1.210 59.328 58.200 -0.135 0.000 0.991 116 S CB -0.373 62.766 63.200 -0.102 0.000 0.823 116 S HN 0.436 nan 8.310 nan 0.000 0.469 117 M N 0.224 119.666 119.600 -0.263 0.000 2.288 117 M HA 0.011 4.491 4.480 0.000 0.000 0.266 117 M C 2.093 177.918 176.300 -0.791 0.000 1.072 117 M CA 0.838 55.843 55.300 -0.492 0.000 1.132 117 M CB -0.244 32.127 32.600 -0.381 0.000 1.386 117 M HN 0.197 nan 8.290 nan 0.000 0.432 118 V N -0.413 119.195 119.914 -0.509 0.000 2.358 118 V HA -0.242 3.878 4.120 0.000 0.000 0.246 118 V C 2.493 178.417 176.094 -0.283 0.000 1.047 118 V CA 2.164 64.172 62.300 -0.486 0.000 1.035 118 V CB -0.599 31.008 31.823 -0.359 0.000 0.658 118 V HN 0.547 nan 8.190 nan 0.000 0.452 119 S N -0.132 115.433 115.700 -0.225 0.000 2.383 119 S HA -0.195 4.275 4.470 0.000 0.000 0.227 119 S C 2.130 176.618 174.600 -0.187 0.000 1.026 119 S CA 1.360 59.467 58.200 -0.155 0.000 0.981 119 S CB -0.273 62.853 63.200 -0.123 0.000 0.818 119 S HN 0.581 nan 8.310 nan 0.000 0.472 120 R N -0.027 120.315 120.500 -0.263 0.000 2.189 120 R HA 0.048 4.388 4.340 0.000 0.000 0.223 120 R C 2.388 178.556 176.300 -0.219 0.000 1.092 120 R CA 0.986 56.943 56.100 -0.239 0.000 0.989 120 R CB -0.566 29.572 30.300 -0.270 0.000 0.876 120 R HN 0.530 nan 8.270 nan 0.000 0.457 121 G N 0.265 108.898 108.800 -0.279 0.000 2.813 121 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 121 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 121 G C 0.450 175.376 174.900 0.042 0.000 1.150 121 G CA 0.790 45.936 45.100 0.077 0.000 0.785 121 G HN 0.363 nan 8.290 nan 0.000 0.535 122 T N -2.863 111.610 114.554 -0.136 0.000 4.290 122 T HA -0.237 4.114 4.350 0.000 0.000 0.334 122 T C 0.137 174.610 174.700 -0.378 0.000 0.761 122 T CA 0.688 62.609 62.100 -0.298 0.000 1.950 122 T CB -2.913 65.656 68.868 -0.498 0.000 1.898 122 T HN 0.179 nan 8.240 nan 0.000 0.906 123 F N 0.929 120.873 119.950 -0.010 0.000 2.457 123 F HA 0.687 5.214 4.527 0.000 0.000 0.330 123 F C -1.653 174.165 175.800 0.031 0.000 1.069 123 F CA -2.688 55.360 58.000 0.080 0.000 1.009 123 F CB 0.538 39.651 39.000 0.189 0.000 1.276 123 F HN -0.057 nan 8.300 nan 0.000 0.492 124 P HA -0.031 nan 4.420 nan 0.000 0.268 124 P C -1.080 176.307 177.300 0.145 0.000 1.208 124 P CA -0.299 62.898 63.100 0.162 0.000 0.777 124 P CB 0.349 32.156 31.700 0.179 0.000 0.875 125 Q N 1.446 121.296 119.800 0.082 0.000 2.349 125 Q HA 0.160 4.500 4.340 0.000 0.000 0.287 125 Q C -1.145 174.905 176.000 0.083 0.000 1.044 125 Q CA 0.095 55.932 55.803 0.056 0.000 0.918 125 Q CB 0.107 28.863 28.738 0.030 0.000 1.242 125 Q HN 0.261 nan 8.270 nan 0.000 0.405 126 L N 4.733 125.995 121.223 0.065 0.000 2.372 126 L HA 0.514 4.855 4.340 0.000 0.000 0.274 126 L C -1.902 174.996 176.870 0.046 0.000 0.988 126 L CA -0.311 54.582 54.840 0.089 0.000 0.833 126 L CB 1.776 43.920 42.059 0.142 0.000 1.236 126 L HN 0.689 nan 8.230 nan 0.000 0.410 127 N N 6.340 125.069 118.700 0.048 0.000 2.569 127 N HA 0.376 5.117 4.740 0.000 0.000 0.254 127 N C -0.823 174.717 175.510 0.051 0.000 1.004 127 N CA -0.419 52.647 53.050 0.026 0.000 0.904 127 N CB 2.008 40.508 38.487 0.021 0.000 1.165 127 N HN 0.609 nan 8.380 nan 0.000 0.513 128 L N 1.297 122.547 121.223 0.045 0.000 2.525 128 L HA 0.079 4.419 4.340 0.000 0.000 0.278 128 L C 1.228 178.207 176.870 0.182 0.000 1.218 128 L CA -0.039 54.872 54.840 0.118 0.000 0.878 128 L CB 0.157 42.281 42.059 0.110 0.000 1.127 128 L HN 0.397 nan 8.230 nan 0.000 0.492 129 A N 5.416 128.343 122.820 0.179 0.000 2.425 129 A HA 0.464 4.784 4.320 0.000 0.000 0.249 129 A C -2.055 175.648 177.584 0.199 0.000 1.084 129 A CA -1.139 50.984 52.037 0.143 0.000 0.781 129 A CB -0.334 18.710 19.000 0.074 0.000 1.019 129 A HN 0.510 nan 8.150 nan 0.000 0.490 130 P HA 0.254 nan 4.420 nan 0.000 0.269 130 P C -0.873 176.336 177.300 -0.151 0.000 1.211 130 P CA -0.015 63.137 63.100 0.087 0.000 0.781 130 P CB 0.467 32.204 31.700 0.062 0.000 0.877 131 V N 1.972 121.644 119.914 -0.403 0.000 2.638 131 V HA 0.280 4.400 4.120 0.000 0.000 0.306 131 V C -0.067 175.685 176.094 -0.570 0.000 1.052 131 V CA -0.614 61.288 62.300 -0.664 0.000 0.885 131 V CB 1.785 32.831 31.823 -1.296 0.000 0.999 131 V HN 0.461 nan 8.190 nan 0.000 0.424 132 N N 3.349 121.817 118.700 -0.388 0.000 2.555 132 N HA 0.286 5.027 4.740 0.000 0.000 0.244 132 N C 0.440 175.820 175.510 -0.216 0.000 1.114 132 N CA -0.168 52.772 53.050 -0.184 0.000 0.963 132 N CB 0.131 38.566 38.487 -0.086 0.000 1.276 132 N HN 0.485 nan 8.380 nan 0.000 0.510 133 F N 0.679 120.575 119.950 -0.091 0.000 2.293 133 F HA -0.073 4.454 4.527 0.000 0.000 0.300 133 F C 1.823 177.635 175.800 0.020 0.000 1.086 133 F CA 0.576 58.532 58.000 -0.074 0.000 1.375 133 F CB 0.086 39.000 39.000 -0.144 0.000 1.045 133 F HN 0.420 nan 8.300 nan 0.000 0.516 134 D N 0.468 121.001 120.400 0.221 0.000 2.123 134 D HA -0.192 4.448 4.640 0.000 0.000 0.196 134 D C 2.389 178.829 176.300 0.235 0.000 0.992 134 D CA 1.572 55.741 54.000 0.283 0.000 0.833 134 D CB -0.484 40.468 40.800 0.254 0.000 0.954 134 D HN 0.294 nan 8.370 nan 0.000 0.455 135 A N 0.851 123.745 122.820 0.124 0.000 1.898 135 A HA -0.085 4.235 4.320 0.000 0.000 0.216 135 A C 2.423 180.060 177.584 0.088 0.000 1.181 135 A CA 0.713 52.797 52.037 0.078 0.000 0.620 135 A CB -0.753 18.256 19.000 0.015 0.000 0.819 135 A HN 0.182 nan 8.150 nan 0.000 0.442 136 L N -2.026 119.241 121.223 0.073 0.000 2.191 136 L HA -0.144 4.196 4.340 0.000 0.000 0.212 136 L C 2.422 179.428 176.870 0.226 0.000 1.103 136 L CA 1.170 56.063 54.840 0.087 0.000 0.769 136 L CB -0.378 41.681 42.059 -0.001 0.000 0.908 136 L HN 0.512 nan 8.230 nan 0.000 0.438 137 F N 0.451 120.463 119.950 0.103 0.000 2.147 137 F HA -0.113 4.414 4.527 0.000 0.000 0.291 137 F C 2.449 178.365 175.800 0.193 0.000 1.093 137 F CA 1.249 59.341 58.000 0.154 0.000 1.263 137 F CB -0.242 38.834 39.000 0.126 0.000 1.036 137 F HN -0.093 nan 8.300 nan 0.000 0.481 138 M N 0.256 119.929 119.600 0.121 0.000 2.144 138 M HA -0.269 4.211 4.480 0.000 0.000 0.260 138 M C 1.560 177.830 176.300 -0.050 0.000 1.067 138 M CA 1.750 57.035 55.300 -0.025 0.000 1.095 138 M CB -0.694 31.936 32.600 0.050 0.000 1.365 138 M HN 0.136 nan 8.290 nan 0.000 0.406 139 N N -0.330 118.382 118.700 0.019 0.000 2.270 139 N HA -0.148 4.592 4.740 0.000 0.000 0.181 139 N C 1.445 176.960 175.510 0.008 0.000 1.016 139 N CA 0.972 54.029 53.050 0.012 0.000 0.870 139 N CB -0.465 38.044 38.487 0.038 0.000 0.979 139 N HN 0.409 nan 8.380 nan 0.000 0.431 140 Y N 0.924 121.169 120.300 -0.092 0.000 2.200 140 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 140 Y C 1.715 177.515 175.900 -0.167 0.000 1.137 140 Y CA 1.044 59.087 58.100 -0.096 0.000 1.163 140 Y CB -0.328 38.106 38.460 -0.043 0.000 0.988 140 Y HN -0.103 nan 8.280 nan 0.000 0.518 141 L N 0.973 121.977 121.223 -0.365 0.000 1.994 141 L HA -0.253 4.087 4.340 0.000 0.000 0.208 141 L C 2.344 179.038 176.870 -0.293 0.000 1.071 141 L CA 2.189 56.781 54.840 -0.413 0.000 0.745 141 L CB -1.475 40.355 42.059 -0.382 0.000 0.892 141 L HN 0.493 nan 8.230 nan 0.000 0.431 142 Q N -0.271 119.409 119.800 -0.200 0.000 2.476 142 Q HA -0.077 4.263 4.340 0.000 0.000 0.215 142 Q C -0.249 175.665 176.000 -0.143 0.000 0.966 142 Q CA 0.407 56.126 55.803 -0.140 0.000 0.976 142 Q CB -0.216 28.467 28.738 -0.092 0.000 0.988 142 Q HN 0.445 nan 8.270 nan 0.000 0.526 143 Q N 0.940 120.612 119.800 -0.214 0.000 3.484 143 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 143 Q C -1.395 174.447 176.000 -0.262 0.000 0.909 143 Q CA 0.005 55.691 55.803 -0.194 0.000 0.774 143 Q CB 1.413 30.056 28.738 -0.158 0.000 1.431 143 Q HN 0.327 nan 8.270 nan 0.000 0.423 144 Q N 0.000 119.678 119.800 -0.203 0.000 2.315 144 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 144 Q CA 0.000 55.692 55.803 -0.185 0.000 1.022 144 Q CB 0.000 28.583 28.738 -0.259 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481