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 1yta_1_D DATA FIRST_RESID 1 DATA SEQUENCE SANENNLIWI DLEXTGLDPE RDRIIEIATL VTDANLNILA EGPTIAVHQS DATA SEQUENCE DEQLALXDDW NVRTHTASGL VERVKASTXG DREAELATLE FLKQWVPAGK DATA SEQUENCE SPICGNSIGQ DRRFLFKYXP ELEAYFHYRY LDVSTLKELA RRWKPEILDG DATA SEQUENCE FTKQGTHQAX DDIRESVAEL AYYREHFIKL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.490 174.600 -0.183 0.000 1.055 1 S CA 0.000 58.001 58.200 -0.332 0.000 1.107 1 S CB 0.000 63.004 63.200 -0.327 0.000 0.593 2 A N 1.493 124.169 122.820 -0.241 0.000 2.492 2 A HA 0.562 4.889 4.320 0.013 0.000 0.236 2 A C 0.133 177.710 177.584 -0.012 0.000 1.078 2 A CA 0.488 52.470 52.037 -0.091 0.000 0.773 2 A CB -0.327 18.604 19.000 -0.116 0.000 1.023 2 A HN 0.625 nan 8.150 nan 0.000 0.504 3 N N -0.581 118.136 118.700 0.028 0.000 2.846 3 N HA -0.006 4.742 4.740 0.013 0.000 0.248 3 N C 0.166 175.691 175.510 0.025 0.000 1.097 3 N CA 0.286 53.352 53.050 0.027 0.000 1.013 3 N CB 1.126 39.643 38.487 0.051 0.000 1.686 3 N HN 0.761 nan 8.380 nan 0.000 0.520 4 E N 0.999 121.203 120.200 0.007 0.000 2.515 4 E HA -0.005 4.352 4.350 0.013 0.000 0.201 4 E C -0.041 176.556 176.600 -0.005 0.000 1.071 4 E CA 0.995 57.392 56.400 -0.006 0.000 0.880 4 E CB 0.017 29.709 29.700 -0.013 0.000 0.828 4 E HN 0.362 nan 8.360 nan 0.000 0.540 5 N N 0.568 119.276 118.700 0.014 0.000 2.184 5 N HA 0.070 4.817 4.740 0.013 0.000 0.206 5 N C -0.412 175.124 175.510 0.044 0.000 1.151 5 N CA -0.159 52.900 53.050 0.016 0.000 0.878 5 N CB 0.256 38.754 38.487 0.018 0.000 1.014 5 N HN 0.114 nan 8.380 nan 0.000 0.512 6 N N 1.233 119.973 118.700 0.067 0.000 2.453 6 N HA 0.177 4.925 4.740 0.013 0.000 0.253 6 N C -0.100 175.472 175.510 0.102 0.000 1.252 6 N CA 0.261 53.377 53.050 0.109 0.000 0.917 6 N CB 1.348 39.923 38.487 0.146 0.000 1.117 6 N HN 0.076 nan 8.380 nan 0.000 0.442 7 L N 1.950 123.271 121.223 0.164 0.000 2.329 7 L HA 0.511 4.859 4.340 0.013 0.000 0.279 7 L C 0.147 177.147 176.870 0.218 0.000 1.014 7 L CA -0.665 54.264 54.840 0.148 0.000 0.814 7 L CB 1.390 43.570 42.059 0.201 0.000 1.257 7 L HN 0.298 nan 8.230 nan 0.000 0.424 8 I N 1.672 122.310 120.570 0.114 0.000 2.297 8 I HA 0.182 4.360 4.170 0.013 0.000 0.291 8 I C -0.957 175.269 176.117 0.183 0.000 1.033 8 I CA -0.252 61.174 61.300 0.211 0.000 1.253 8 I CB 0.598 38.680 38.000 0.137 0.000 1.396 8 I HN 0.447 nan 8.210 nan 0.000 0.476 9 W N 7.530 128.929 121.300 0.164 0.000 2.417 9 W HA 0.688 5.354 4.660 0.011 0.000 0.317 9 W C -0.118 176.487 176.519 0.142 0.000 1.121 9 W CA -0.436 56.988 57.345 0.132 0.000 1.208 9 W CB 1.049 30.556 29.460 0.079 0.000 1.253 9 W HN 0.270 nan 8.180 nan 0.000 0.533 10 I N 2.046 122.780 120.570 0.273 0.000 2.994 10 I HA 0.491 4.668 4.170 0.013 0.000 0.306 10 I C -1.709 174.488 176.117 0.133 0.000 1.195 10 I CA -0.743 60.675 61.300 0.197 0.000 1.001 10 I CB 2.446 40.562 38.000 0.194 0.000 1.244 10 I HN 0.345 nan 8.210 nan 0.000 0.437 11 D N 5.272 125.732 120.400 0.100 0.000 2.861 11 D HA 0.499 5.146 4.640 0.013 0.000 0.216 11 D C -1.798 174.527 176.300 0.042 0.000 1.323 11 D CA -0.177 53.867 54.000 0.073 0.000 0.917 11 D CB 1.544 42.398 40.800 0.090 0.000 1.582 11 D HN 0.440 nan 8.370 nan 0.000 0.576 12 L N 1.977 123.209 121.223 0.016 0.000 2.303 12 L HA 0.695 5.043 4.340 0.013 0.000 0.266 12 L C 0.484 177.326 176.870 -0.047 0.000 1.011 12 L CA -0.950 53.875 54.840 -0.025 0.000 0.818 12 L CB 1.731 43.757 42.059 -0.055 0.000 1.326 12 L HN 0.325 nan 8.230 nan 0.000 0.435 16 G N 0.251 109.120 108.800 0.115 0.000 2.430 16 G HA2 0.523 4.490 3.960 0.013 0.000 0.300 16 G HA3 0.523 4.490 3.960 0.013 0.000 0.300 16 G C -0.504 174.517 174.900 0.201 0.000 1.330 16 G CA -0.567 44.632 45.100 0.165 0.000 0.813 16 G HN 0.182 nan 8.290 nan 0.000 0.487 17 L N -0.123 121.221 121.223 0.202 0.000 2.558 17 L HA 0.237 4.584 4.340 0.013 0.000 0.225 17 L C 0.424 177.497 176.870 0.339 0.000 1.128 17 L CA 0.317 55.313 54.840 0.259 0.000 0.868 17 L CB 0.287 42.424 42.059 0.129 0.000 1.006 17 L HN 0.355 nan 8.230 nan 0.000 0.454 18 D N 0.491 121.059 120.400 0.282 0.000 2.412 18 D HA 0.158 4.805 4.640 0.013 0.000 0.224 18 D C -1.821 174.523 176.300 0.073 0.000 1.093 18 D CA -1.910 52.176 54.000 0.143 0.000 0.850 18 D CB 1.992 42.847 40.800 0.092 0.000 1.046 18 D HN -0.125 nan 8.370 nan 0.000 0.507 19 P HA -0.126 nan 4.420 nan 0.000 0.220 19 P C 0.874 178.123 177.300 -0.086 0.000 1.144 19 P CA 0.865 63.604 63.100 -0.602 0.000 0.800 19 P CB 0.605 31.837 31.700 -0.780 0.000 0.772 20 E N -0.995 119.178 120.200 -0.044 0.000 2.076 20 E HA -0.084 4.273 4.350 0.013 0.000 0.190 20 E C 2.174 178.828 176.600 0.091 0.000 0.979 20 E CA 0.879 57.290 56.400 0.018 0.000 0.807 20 E CB -0.361 29.333 29.700 -0.010 0.000 0.761 20 E HN 0.043 nan 8.360 nan 0.000 0.454 21 R N 0.218 120.773 120.500 0.092 0.000 2.100 21 R HA 0.007 4.354 4.340 0.013 0.000 0.220 21 R C -0.060 176.319 176.300 0.133 0.000 1.091 21 R CA 0.704 56.865 56.100 0.101 0.000 0.986 21 R CB 0.236 30.587 30.300 0.085 0.000 0.888 21 R HN 0.097 nan 8.270 nan 0.000 0.444 22 D N 0.279 120.801 120.400 0.204 0.000 2.437 22 D HA 0.277 4.925 4.640 0.013 0.000 0.259 22 D C -0.239 176.213 176.300 0.254 0.000 1.118 22 D CA -0.300 53.845 54.000 0.240 0.000 1.017 22 D CB 1.146 42.146 40.800 0.334 0.000 1.120 22 D HN 0.016 nan 8.370 nan 0.000 0.541 23 R N 0.088 120.644 120.500 0.093 0.000 2.808 23 R HA 0.497 4.844 4.340 0.013 0.000 0.272 23 R C -0.397 175.806 176.300 -0.162 0.000 0.995 23 R CA -0.845 55.167 56.100 -0.146 0.000 0.917 23 R CB 1.208 31.355 30.300 -0.253 0.000 1.217 23 R HN 0.389 nan 8.270 nan 0.000 0.471 24 I N 3.260 123.707 120.570 -0.206 0.000 2.471 24 I HA 0.097 4.275 4.170 0.013 0.000 0.286 24 I C 1.645 177.653 176.117 -0.182 0.000 1.079 24 I CA 0.266 61.453 61.300 -0.188 0.000 1.398 24 I CB 0.507 38.468 38.000 -0.065 0.000 1.403 24 I HN 0.610 nan 8.210 nan 0.000 0.530 25 I N 1.756 122.203 120.570 -0.204 0.000 4.227 25 I HA 0.441 4.619 4.170 0.013 0.000 0.334 25 I C 0.370 176.403 176.117 -0.140 0.000 1.341 25 I CA 0.013 61.199 61.300 -0.190 0.000 1.123 25 I CB 0.428 38.265 38.000 -0.271 0.000 1.097 25 I HN 0.572 nan 8.210 nan 0.000 0.399 26 E N 1.600 121.728 120.200 -0.119 0.000 2.378 26 E HA 0.577 4.934 4.350 0.013 0.000 0.283 26 E C -1.912 174.661 176.600 -0.044 0.000 0.979 26 E CA -0.690 55.668 56.400 -0.070 0.000 0.795 26 E CB 3.265 32.930 29.700 -0.060 0.000 1.221 26 E HN 0.298 nan 8.360 nan 0.000 0.428 27 I N 2.491 123.048 120.570 -0.021 0.000 2.686 27 I HA 0.850 5.027 4.170 0.013 0.000 0.295 27 I C -1.941 174.175 176.117 -0.003 0.000 1.114 27 I CA -0.512 60.788 61.300 0.000 0.000 1.038 27 I CB 1.749 39.760 38.000 0.018 0.000 1.238 27 I HN 0.644 nan 8.210 nan 0.000 0.420 28 A N 4.180 127.008 122.820 0.013 0.000 2.517 28 A HA 0.794 5.122 4.320 0.013 0.000 0.297 28 A C -0.784 176.818 177.584 0.031 0.000 1.050 28 A CA -0.268 51.766 52.037 -0.006 0.000 0.694 28 A CB 1.677 20.674 19.000 -0.005 0.000 1.277 28 A HN 0.722 nan 8.150 nan 0.000 0.400 29 T N -0.315 114.236 114.554 -0.006 0.000 2.906 29 T HA 0.827 5.185 4.350 0.013 0.000 0.295 29 T C -0.689 174.030 174.700 0.031 0.000 1.075 29 T CA -0.695 61.453 62.100 0.080 0.000 1.005 29 T CB 1.535 70.497 68.868 0.156 0.000 1.136 29 T HN 1.758 nan 8.240 nan 0.000 0.498 30 L N 0.816 122.149 121.223 0.184 0.000 2.556 30 L HA 0.815 5.162 4.340 0.013 0.000 0.257 30 L C -2.027 174.992 176.870 0.248 0.000 0.955 30 L CA -0.956 53.968 54.840 0.141 0.000 0.850 30 L CB 1.960 44.039 42.059 0.032 0.000 1.398 30 L HN 0.696 nan 8.230 nan 0.000 0.412 31 V N 1.942 121.926 119.914 0.118 0.000 2.604 31 V HA 0.754 4.881 4.120 0.013 0.000 0.305 31 V C 0.121 176.234 176.094 0.030 0.000 1.043 31 V CA 0.000 62.359 62.300 0.097 0.000 0.888 31 V CB 1.956 33.722 31.823 -0.093 0.000 0.995 31 V HN 0.925 nan 8.190 nan 0.000 0.429 32 T N -0.327 114.322 114.554 0.159 0.000 2.888 32 T HA 0.677 5.034 4.350 0.013 0.000 0.288 32 T C -0.826 173.968 174.700 0.157 0.000 1.063 32 T CA -0.809 61.352 62.100 0.101 0.000 1.010 32 T CB 2.043 70.945 68.868 0.057 0.000 1.214 32 T HN 0.700 nan 8.240 nan 0.000 0.533 33 D N -0.120 120.355 120.400 0.126 0.000 2.432 33 D HA 0.505 5.152 4.640 0.013 0.000 0.258 33 D C 1.601 177.979 176.300 0.130 0.000 1.146 33 D CA -0.397 53.678 54.000 0.126 0.000 1.015 33 D CB 0.433 41.295 40.800 0.102 0.000 1.107 33 D HN 0.713 nan 8.370 nan 0.000 0.529 34 A N 0.303 123.185 122.820 0.103 0.000 2.084 34 A HA -0.220 4.107 4.320 0.013 0.000 0.221 34 A C 1.303 178.946 177.584 0.098 0.000 1.161 34 A CA 1.150 53.242 52.037 0.093 0.000 0.653 34 A CB -0.725 18.309 19.000 0.057 0.000 0.802 34 A HN 0.584 nan 8.150 nan 0.000 0.457 35 N N -0.379 118.374 118.700 0.088 0.000 2.279 35 N HA 0.314 5.062 4.740 0.013 0.000 0.226 35 N C 0.090 175.647 175.510 0.079 0.000 1.126 35 N CA 0.306 53.403 53.050 0.077 0.000 0.846 35 N CB 0.430 38.950 38.487 0.055 0.000 1.050 35 N HN 0.476 nan 8.380 nan 0.000 0.502 36 L N -1.296 119.990 121.223 0.105 0.000 4.937 36 L HA -0.235 4.112 4.340 0.013 0.000 0.422 36 L C -0.493 176.378 176.870 0.000 0.000 1.059 36 L CA 0.396 55.274 54.840 0.064 0.000 1.111 36 L CB -1.864 40.226 42.059 0.051 0.000 2.033 36 L HN 0.215 nan 8.230 nan 0.000 0.708 37 N N 2.008 120.724 118.700 0.026 0.000 2.431 37 N HA 0.326 5.073 4.740 0.013 0.000 0.265 37 N C 0.284 175.788 175.510 -0.009 0.000 1.184 37 N CA 0.145 53.201 53.050 0.011 0.000 0.943 37 N CB 0.846 39.355 38.487 0.036 0.000 1.080 37 N HN 0.278 nan 8.380 nan 0.000 0.477 38 I N 4.055 124.594 120.570 -0.051 0.000 2.578 38 I HA -0.079 4.099 4.170 0.013 0.000 0.286 38 I C 1.699 177.780 176.117 -0.060 0.000 1.126 38 I CA -0.048 61.202 61.300 -0.085 0.000 1.380 38 I CB 0.409 38.341 38.000 -0.113 0.000 1.408 38 I HN 0.373 nan 8.210 nan 0.000 0.532 39 L N 6.307 127.479 121.223 -0.085 0.000 2.046 39 L HA 0.247 4.594 4.340 0.013 0.000 0.203 39 L C 1.038 177.758 176.870 -0.249 0.000 1.111 39 L CA 0.605 55.384 54.840 -0.101 0.000 0.769 39 L CB -0.348 41.657 42.059 -0.090 0.000 0.914 39 L HN 0.668 nan 8.230 nan 0.000 0.448 40 A N -0.007 122.491 122.820 -0.537 0.000 2.469 40 A HA 0.558 4.886 4.320 0.013 0.000 0.299 40 A C -1.202 176.249 177.584 -0.222 0.000 1.098 40 A CA -0.460 51.325 52.037 -0.419 0.000 0.737 40 A CB 1.368 19.943 19.000 -0.709 0.000 1.312 40 A HN 0.358 nan 8.150 nan 0.000 0.414 41 E N 1.434 121.536 120.200 -0.163 0.000 2.165 41 E HA 0.566 4.923 4.350 0.013 0.000 0.266 41 E C 0.419 176.755 176.600 -0.441 0.000 0.889 41 E CA -0.570 55.706 56.400 -0.205 0.000 0.756 41 E CB 1.419 31.031 29.700 -0.147 0.000 1.131 41 E HN 0.817 nan 8.360 nan 0.000 0.411 42 G N 3.602 111.898 108.800 -0.840 0.000 2.661 42 G HA2 0.169 4.137 3.960 0.013 0.000 0.272 42 G HA3 0.169 4.137 3.960 0.013 0.000 0.272 42 G C -1.963 172.593 174.900 -0.573 0.000 1.296 42 G CA -0.951 43.357 45.100 -1.321 0.000 0.998 42 G HN 0.622 nan 8.290 nan 0.000 0.553 43 P HA 0.213 nan 4.420 nan 0.000 0.287 43 P C -0.508 176.706 177.300 -0.144 0.000 1.281 43 P CA -0.114 62.856 63.100 -0.215 0.000 0.781 43 P CB 1.111 32.720 31.700 -0.152 0.000 0.903 44 T N 5.376 119.868 114.554 -0.103 0.000 2.737 44 T HA 0.353 4.710 4.350 0.013 0.000 0.296 44 T C 0.496 175.168 174.700 -0.047 0.000 0.922 44 T CA 0.154 62.215 62.100 -0.064 0.000 1.079 44 T CB -0.348 68.491 68.868 -0.049 0.000 0.892 44 T HN 0.264 nan 8.240 nan 0.000 0.514 45 I N 2.631 123.179 120.570 -0.036 0.000 2.436 45 I HA 0.541 4.719 4.170 0.013 0.000 0.289 45 I C 0.294 176.398 176.117 -0.022 0.000 1.010 45 I CA -1.256 60.029 61.300 -0.025 0.000 1.098 45 I CB 1.716 39.705 38.000 -0.018 0.000 1.266 45 I HN 0.545 nan 8.210 nan 0.000 0.434 46 A N 6.481 129.290 122.820 -0.019 0.000 2.309 46 A HA 0.572 4.899 4.320 0.013 0.000 0.290 46 A C -0.247 177.330 177.584 -0.012 0.000 1.206 46 A CA -0.373 51.649 52.037 -0.025 0.000 0.850 46 A CB 0.403 19.391 19.000 -0.021 0.000 1.118 46 A HN 0.489 nan 8.150 nan 0.000 0.523 47 V N 4.277 124.173 119.914 -0.030 0.000 2.408 47 V HA 0.098 4.226 4.120 0.013 0.000 0.267 47 V C 0.565 176.651 176.094 -0.013 0.000 1.047 47 V CA -0.318 61.974 62.300 -0.014 0.000 0.937 47 V CB 0.351 32.151 31.823 -0.039 0.000 0.999 47 V HN 0.976 nan 8.190 nan 0.000 0.472 48 H N 5.187 124.230 119.070 -0.046 0.000 2.928 48 H HA 0.315 4.879 4.556 0.013 0.000 0.338 48 H C -0.216 175.081 175.328 -0.050 0.000 1.047 48 H CA 0.760 56.782 56.048 -0.043 0.000 1.435 48 H CB 0.497 30.242 29.762 -0.029 0.000 1.428 48 H HN 0.597 nan 8.280 nan 0.000 0.590 49 Q N 2.297 121.626 119.800 -0.784 0.000 2.377 49 Q HA 0.220 4.568 4.340 0.013 0.000 0.279 49 Q C -0.475 175.152 176.000 -0.622 0.000 1.049 49 Q CA -0.775 54.714 55.803 -0.522 0.000 0.825 49 Q CB 2.001 30.570 28.738 -0.283 0.000 1.401 49 Q HN 0.876 nan 8.270 nan 0.000 0.404 50 S N 0.273 115.778 115.700 -0.325 0.000 2.580 50 S HA 0.090 4.568 4.470 0.013 0.000 0.266 50 S C 0.466 174.998 174.600 -0.114 0.000 1.354 50 S CA -0.022 58.082 58.200 -0.161 0.000 1.008 50 S CB 0.564 63.736 63.200 -0.048 0.000 0.898 50 S HN 0.462 nan 8.310 nan 0.000 0.555 51 D N 0.911 121.282 120.400 -0.050 0.000 2.178 51 D HA -0.062 4.586 4.640 0.013 0.000 0.202 51 D C 1.815 178.099 176.300 -0.027 0.000 0.974 51 D CA 1.341 55.321 54.000 -0.033 0.000 0.841 51 D CB -0.249 40.547 40.800 -0.007 0.000 0.953 51 D HN 0.777 nan 8.370 nan 0.000 0.478 52 E N 0.255 120.443 120.200 -0.020 0.000 2.106 52 E HA -0.205 4.153 4.350 0.013 0.000 0.192 52 E C 1.975 178.565 176.600 -0.015 0.000 0.984 52 E CA 0.741 57.134 56.400 -0.010 0.000 0.806 52 E CB 0.041 29.740 29.700 -0.002 0.000 0.750 52 E HN 0.076 nan 8.360 nan 0.000 0.458 53 Q N 1.073 120.853 119.800 -0.034 0.000 2.046 53 Q HA -0.099 4.248 4.340 0.013 0.000 0.200 53 Q C 2.013 177.993 176.000 -0.034 0.000 0.975 53 Q CA 1.285 57.066 55.803 -0.036 0.000 0.836 53 Q CB -0.170 28.526 28.738 -0.069 0.000 0.896 53 Q HN 0.276 nan 8.270 nan 0.000 0.428 54 L N -0.077 121.115 121.223 -0.052 0.000 2.079 54 L HA -0.130 4.217 4.340 0.013 0.000 0.210 54 L C 2.247 179.111 176.870 -0.010 0.000 1.081 54 L CA 1.018 55.834 54.840 -0.041 0.000 0.752 54 L CB -0.786 41.240 42.059 -0.054 0.000 0.896 54 L HN 0.283 nan 8.230 nan 0.000 0.433 55 A N -0.289 122.526 122.820 -0.008 0.000 2.225 55 A HA 0.041 4.368 4.320 0.013 0.000 0.215 55 A C 1.227 178.821 177.584 0.016 0.000 1.164 55 A CA 0.685 52.724 52.037 0.004 0.000 0.710 55 A CB -0.529 18.473 19.000 0.003 0.000 0.780 55 A HN 0.275 nan 8.150 nan 0.000 0.473 59 D N -0.392 120.072 120.400 0.107 0.000 2.106 59 D HA -0.156 4.492 4.640 0.013 0.000 0.191 59 D C 1.444 177.804 176.300 0.099 0.000 0.997 59 D CA 1.473 55.525 54.000 0.086 0.000 0.834 59 D CB -0.288 40.560 40.800 0.080 0.000 0.956 59 D HN 0.502 nan 8.370 nan 0.000 0.448 60 W N 2.217 123.510 121.300 -0.013 0.000 2.338 60 W HA -0.138 4.529 4.660 0.013 0.000 0.304 60 W C 2.101 178.583 176.519 -0.062 0.000 1.212 60 W CA 1.264 58.589 57.345 -0.032 0.000 1.264 60 W CB -0.136 29.308 29.460 -0.026 0.000 1.142 60 W HN -0.106 nan 8.180 nan 0.000 0.512 61 N N -0.143 118.706 118.700 0.248 0.000 2.171 61 N HA -0.155 4.593 4.740 0.013 0.000 0.184 61 N C 1.676 177.166 175.510 -0.034 0.000 1.021 61 N CA 1.919 55.034 53.050 0.109 0.000 0.854 61 N CB -0.628 38.050 38.487 0.319 0.000 0.994 61 N HN 0.093 nan 8.380 nan 0.000 0.426 62 V N 1.898 121.816 119.914 0.006 0.000 2.287 62 V HA -0.232 3.896 4.120 0.013 0.000 0.248 62 V C 2.426 178.455 176.094 -0.109 0.000 1.053 62 V CA 1.586 63.876 62.300 -0.016 0.000 1.027 62 V CB -0.434 31.386 31.823 -0.005 0.000 0.646 62 V HN 0.245 nan 8.190 nan 0.000 0.447 63 R N -0.305 120.087 120.500 -0.180 0.000 2.080 63 R HA -0.158 4.190 4.340 0.013 0.000 0.236 63 R C 2.467 178.558 176.300 -0.349 0.000 1.137 63 R CA 2.174 58.129 56.100 -0.241 0.000 0.943 63 R CB -0.844 29.297 30.300 -0.265 0.000 0.846 63 R HN 0.536 nan 8.270 nan 0.000 0.431 64 T N 0.137 114.332 114.554 -0.598 0.000 2.652 64 T HA -0.145 4.213 4.350 0.013 0.000 0.267 64 T C 1.541 175.951 174.700 -0.483 0.000 1.039 64 T CA 1.357 63.033 62.100 -0.707 0.000 1.153 64 T CB -0.340 67.769 68.868 -1.264 0.000 0.863 64 T HN 0.350 nan 8.240 nan 0.000 0.428 65 H N 0.650 119.579 119.070 -0.235 0.000 2.524 65 H HA 0.093 4.656 4.556 0.013 0.000 0.282 65 H C 2.381 177.612 175.328 -0.162 0.000 1.016 65 H CA 1.091 57.041 56.048 -0.163 0.000 1.270 65 H CB -0.452 29.245 29.762 -0.109 0.000 1.394 65 H HN 0.333 nan 8.280 nan 0.000 0.568 66 T N 0.663 115.170 114.554 -0.078 0.000 2.735 66 T HA 0.018 4.376 4.350 0.013 0.000 0.256 66 T C 2.411 177.022 174.700 -0.149 0.000 1.042 66 T CA 1.089 63.134 62.100 -0.091 0.000 1.147 66 T CB -0.358 68.459 68.868 -0.085 0.000 0.865 66 T HN 0.404 nan 8.240 nan 0.000 0.421 67 A N 2.051 124.756 122.820 -0.191 0.000 1.986 67 A HA -0.151 4.177 4.320 0.013 0.000 0.220 67 A C 2.485 179.807 177.584 -0.437 0.000 1.171 67 A CA 2.309 54.207 52.037 -0.232 0.000 0.640 67 A CB -0.887 17.999 19.000 -0.190 0.000 0.811 67 A HN 0.608 nan 8.150 nan 0.000 0.451 68 S N -2.238 113.154 115.700 -0.514 0.000 2.489 68 S HA 0.340 4.818 4.470 0.013 0.000 0.228 68 S C 1.523 175.898 174.600 -0.376 0.000 0.995 68 S CA 1.174 58.901 58.200 -0.787 0.000 0.934 68 S CB -0.288 62.685 63.200 -0.379 0.000 0.771 68 S HN 1.990 nan 8.310 nan 0.000 0.522 69 G N 0.622 109.290 108.800 -0.220 0.000 2.176 69 G HA2 -0.248 3.719 3.960 0.013 0.000 0.253 69 G HA3 -0.248 3.719 3.960 0.013 0.000 0.253 69 G C 0.456 175.311 174.900 -0.074 0.000 0.979 69 G CA 0.355 45.381 45.100 -0.123 0.000 0.641 69 G HN 0.576 nan 8.290 nan 0.000 0.530 70 L N 0.934 122.121 121.223 -0.059 0.000 2.072 70 L HA 0.198 4.546 4.340 0.013 0.000 0.205 70 L C 2.862 179.702 176.870 -0.050 0.000 1.079 70 L CA 2.551 57.367 54.840 -0.040 0.000 0.752 70 L CB -0.673 41.377 42.059 -0.016 0.000 0.906 70 L HN 0.243 nan 8.230 nan 0.000 0.436 71 V N -0.160 119.730 119.914 -0.040 0.000 2.250 71 V HA -0.341 3.787 4.120 0.013 0.000 0.250 71 V C 2.667 178.739 176.094 -0.037 0.000 1.060 71 V CA 2.077 64.351 62.300 -0.043 0.000 1.030 71 V CB -0.709 31.097 31.823 -0.030 0.000 0.643 71 V HN 0.430 nan 8.190 nan 0.000 0.445 72 E N -0.153 120.026 120.200 -0.034 0.000 2.118 72 E HA -0.182 4.175 4.350 0.013 0.000 0.195 72 E C 2.379 178.970 176.600 -0.014 0.000 0.992 72 E CA 1.274 57.660 56.400 -0.023 0.000 0.804 72 E CB -0.278 29.405 29.700 -0.029 0.000 0.741 72 E HN 0.522 nan 8.360 nan 0.000 0.458 73 R N -0.592 119.895 120.500 -0.021 0.000 2.090 73 R HA -0.026 4.321 4.340 0.013 0.000 0.228 73 R C 2.325 178.627 176.300 0.002 0.000 1.110 73 R CA 0.974 57.067 56.100 -0.012 0.000 0.973 73 R CB -0.314 29.973 30.300 -0.021 0.000 0.869 73 R HN 0.046 nan 8.270 nan 0.000 0.440 74 V N 1.671 121.576 119.914 -0.015 0.000 2.261 74 V HA -0.287 3.840 4.120 0.013 0.000 0.246 74 V C 2.059 178.195 176.094 0.070 0.000 1.047 74 V CA 1.817 64.110 62.300 -0.011 0.000 1.015 74 V CB -0.378 31.394 31.823 -0.085 0.000 0.642 74 V HN 0.310 nan 8.190 nan 0.000 0.446 75 K N 0.264 120.692 120.400 0.048 0.000 2.097 75 K HA -0.119 4.209 4.320 0.013 0.000 0.206 75 K C 2.128 178.815 176.600 0.146 0.000 1.049 75 K CA 1.548 57.901 56.287 0.110 0.000 0.933 75 K CB -0.350 32.176 32.500 0.045 0.000 0.717 75 K HN 0.491 nan 8.250 nan 0.000 0.442 76 A N 1.093 123.956 122.820 0.071 0.000 2.123 76 A HA -0.001 4.327 4.320 0.013 0.000 0.214 76 A C 1.176 178.768 177.584 0.014 0.000 1.152 76 A CA 0.090 52.144 52.037 0.028 0.000 0.728 76 A CB -0.016 18.988 19.000 0.007 0.000 0.814 76 A HN 0.208 nan 8.150 nan 0.000 0.464 77 S N 0.665 116.401 115.700 0.060 0.000 2.560 77 S HA 0.327 4.805 4.470 0.013 0.000 0.284 77 S C 0.697 175.271 174.600 -0.044 0.000 1.327 77 S CA 0.394 58.616 58.200 0.036 0.000 1.055 77 S CB 0.158 63.404 63.200 0.078 0.000 0.868 77 S HN 0.740 nan 8.310 nan 0.000 0.506 81 D N -0.443 119.989 120.400 0.053 0.000 2.084 81 D HA -0.099 4.549 4.640 0.013 0.000 0.194 81 D C 2.392 178.738 176.300 0.077 0.000 0.990 81 D CA 1.074 55.114 54.000 0.067 0.000 0.826 81 D CB 0.103 40.965 40.800 0.104 0.000 0.971 81 D HN 0.247 nan 8.370 nan 0.000 0.453 82 R N 1.398 121.944 120.500 0.076 0.000 2.096 82 R HA -0.137 4.211 4.340 0.013 0.000 0.235 82 R C 1.816 178.146 176.300 0.050 0.000 1.127 82 R CA 1.371 57.511 56.100 0.067 0.000 0.968 82 R CB -0.326 30.011 30.300 0.062 0.000 0.861 82 R HN 0.118 nan 8.270 nan 0.000 0.440 83 E N -0.527 119.699 120.200 0.043 0.000 2.107 83 E HA 0.004 4.362 4.350 0.013 0.000 0.191 83 E C 1.854 178.472 176.600 0.030 0.000 0.982 83 E CA 1.402 57.821 56.400 0.032 0.000 0.809 83 E CB -0.263 29.452 29.700 0.025 0.000 0.756 83 E HN 0.430 nan 8.360 nan 0.000 0.459 84 A N 0.982 123.822 122.820 0.034 0.000 1.968 84 A HA -0.206 4.121 4.320 0.013 0.000 0.217 84 A C 2.139 179.745 177.584 0.037 0.000 1.169 84 A CA 1.507 53.561 52.037 0.029 0.000 0.638 84 A CB -0.393 18.623 19.000 0.027 0.000 0.812 84 A HN 0.287 nan 8.150 nan 0.000 0.446 85 E N 0.110 120.340 120.200 0.049 0.000 2.031 85 E HA -0.168 4.190 4.350 0.013 0.000 0.193 85 E C 1.920 178.538 176.600 0.031 0.000 0.994 85 E CA 1.187 57.618 56.400 0.053 0.000 0.800 85 E CB -0.259 29.481 29.700 0.068 0.000 0.752 85 E HN 0.582 nan 8.360 nan 0.000 0.447 86 L N 0.600 121.840 121.223 0.028 0.000 2.042 86 L HA -0.204 4.143 4.340 0.013 0.000 0.210 86 L C 2.733 179.614 176.870 0.018 0.000 1.076 86 L CA 1.196 56.047 54.840 0.017 0.000 0.749 86 L CB -0.514 41.558 42.059 0.021 0.000 0.893 86 L HN 0.269 nan 8.230 nan 0.000 0.432 87 A N -0.533 122.302 122.820 0.026 0.000 1.877 87 A HA -0.206 4.122 4.320 0.013 0.000 0.216 87 A C 2.361 179.978 177.584 0.056 0.000 1.186 87 A CA 2.365 54.422 52.037 0.034 0.000 0.620 87 A CB -0.950 18.062 19.000 0.019 0.000 0.822 87 A HN 0.381 nan 8.150 nan 0.000 0.443 88 T N 0.407 114.989 114.554 0.047 0.000 2.746 88 T HA -0.085 4.273 4.350 0.013 0.000 0.267 88 T C 1.818 176.566 174.700 0.079 0.000 1.039 88 T CA 1.441 63.589 62.100 0.081 0.000 1.142 88 T CB -0.361 68.546 68.868 0.065 0.000 0.866 88 T HN 0.347 nan 8.240 nan 0.000 0.444 89 L N 0.495 121.703 121.223 -0.025 0.000 2.017 89 L HA -0.093 4.255 4.340 0.013 0.000 0.208 89 L C 2.810 179.601 176.870 -0.131 0.000 1.073 89 L CA 1.272 56.007 54.840 -0.175 0.000 0.745 89 L CB -0.434 41.525 42.059 -0.167 0.000 0.894 89 L HN 0.182 nan 8.230 nan 0.000 0.432 90 E N -0.005 120.185 120.200 -0.017 0.000 2.097 90 E HA -0.288 4.069 4.350 0.013 0.000 0.196 90 E C 1.804 178.453 176.600 0.082 0.000 1.000 90 E CA 1.630 58.044 56.400 0.023 0.000 0.804 90 E CB -0.264 29.469 29.700 0.054 0.000 0.740 90 E HN 0.384 nan 8.360 nan 0.000 0.454 91 F N 0.462 120.408 119.950 -0.006 0.000 2.022 91 F HA -0.090 4.445 4.527 0.012 0.000 0.293 91 F C 1.850 177.718 175.800 0.114 0.000 1.142 91 F CA 1.520 59.561 58.000 0.069 0.000 1.177 91 F CB -0.693 38.327 39.000 0.033 0.000 0.982 91 F HN -0.002 nan 8.300 nan 0.000 0.473 92 L N 0.437 121.489 121.223 -0.286 0.000 2.197 92 L HA -0.280 4.068 4.340 0.013 0.000 0.215 92 L C 2.262 179.009 176.870 -0.204 0.000 1.095 92 L CA 1.596 56.207 54.840 -0.382 0.000 0.764 92 L CB -0.823 41.064 42.059 -0.286 0.000 0.897 92 L HN 0.247 nan 8.230 nan 0.000 0.436 93 K N -0.203 120.079 120.400 -0.197 0.000 2.362 93 K HA -0.148 4.180 4.320 0.013 0.000 0.200 93 K C 1.766 178.347 176.600 -0.032 0.000 1.046 93 K CA 0.871 57.125 56.287 -0.055 0.000 0.952 93 K CB 0.004 32.463 32.500 -0.068 0.000 0.753 93 K HN 0.483 nan 8.250 nan 0.000 0.466 94 Q N -1.690 118.067 119.800 -0.073 0.000 2.360 94 Q HA -0.029 4.319 4.340 0.013 0.000 0.202 94 Q C 0.445 176.192 176.000 -0.421 0.000 0.915 94 Q CA 0.425 56.109 55.803 -0.198 0.000 0.943 94 Q CB 0.371 29.005 28.738 -0.175 0.000 1.064 94 Q HN 0.398 nan 8.270 nan 0.000 0.511 95 W N -0.904 120.266 121.300 -0.217 0.000 2.576 95 W HA 0.269 4.937 4.660 0.013 0.000 0.236 95 W C -0.239 176.227 176.519 -0.089 0.000 0.989 95 W CA -0.086 57.161 57.345 -0.163 0.000 1.254 95 W CB 1.230 30.544 29.460 -0.242 0.000 0.857 95 W HN -0.316 nan 8.180 nan 0.000 0.662 96 V N 0.986 120.989 119.914 0.148 0.000 2.851 96 V HA 0.418 4.546 4.120 0.013 0.000 0.307 96 V C -2.444 173.698 176.094 0.081 0.000 1.129 96 V CA -2.235 60.126 62.300 0.101 0.000 0.932 96 V CB 2.196 34.074 31.823 0.092 0.000 1.024 96 V HN -0.408 nan 8.190 nan 0.000 0.426 97 P HA 0.355 nan 4.420 nan 0.000 0.274 97 P C -0.484 176.587 177.300 -0.381 0.000 1.237 97 P CA -0.101 62.940 63.100 -0.097 0.000 0.793 97 P CB 0.576 32.232 31.700 -0.074 0.000 0.977 98 A N 1.751 124.236 122.820 -0.559 0.000 2.477 98 A HA 0.459 4.786 4.320 0.013 0.000 0.246 98 A C 1.340 178.644 177.584 -0.467 0.000 1.078 98 A CA 0.547 51.995 52.037 -0.982 0.000 0.770 98 A CB -1.338 17.299 19.000 -0.604 0.000 1.011 98 A HN 0.859 nan 8.150 nan 0.000 0.494 99 G N 1.635 110.184 108.800 -0.418 0.000 2.160 99 G HA2 -0.228 3.739 3.960 0.013 0.000 0.251 99 G HA3 -0.228 3.739 3.960 0.013 0.000 0.251 99 G C 0.778 175.674 174.900 -0.007 0.000 1.008 99 G CA 0.733 45.750 45.100 -0.138 0.000 0.724 99 G HN 0.695 nan 8.290 nan 0.000 0.514 100 K N -0.352 120.000 120.400 -0.079 0.000 2.286 100 K HA 0.219 4.547 4.320 0.013 0.000 0.203 100 K C 1.318 177.897 176.600 -0.036 0.000 1.078 100 K CA 0.675 56.944 56.287 -0.031 0.000 0.957 100 K CB 0.128 32.585 32.500 -0.072 0.000 1.018 100 K HN 0.353 nan 8.250 nan 0.000 0.484 101 S N 3.115 118.794 115.700 -0.035 0.000 2.525 101 S HA 0.320 4.797 4.470 0.013 0.000 0.278 101 S C -2.537 172.126 174.600 0.105 0.000 1.234 101 S CA -1.691 56.507 58.200 -0.004 0.000 1.058 101 S CB 1.043 64.245 63.200 0.003 0.000 0.983 101 S HN -0.088 nan 8.310 nan 0.000 0.495 102 P HA 0.273 nan 4.420 nan 0.000 0.278 102 P C -0.336 176.985 177.300 0.035 0.000 1.266 102 P CA -0.711 62.405 63.100 0.027 0.000 0.807 102 P CB 0.604 32.248 31.700 -0.095 0.000 1.094 103 I N 0.931 121.381 120.570 -0.200 0.000 2.496 103 I HA 0.097 4.274 4.170 0.013 0.000 0.285 103 I C -0.592 175.306 176.117 -0.364 0.000 1.080 103 I CA 0.033 61.061 61.300 -0.453 0.000 1.404 103 I CB -0.035 37.393 38.000 -0.955 0.000 1.403 103 I HN 0.289 nan 8.210 nan 0.000 0.539 104 C N 6.151 125.199 119.300 -0.420 0.000 2.456 104 C HA 1.005 5.473 4.460 0.013 0.000 0.325 104 C C 0.503 175.196 174.990 -0.495 0.000 1.217 104 C CA 0.000 58.582 59.018 -0.728 0.000 1.687 104 C CB 0.187 26.940 27.740 -1.645 0.000 2.270 104 C HN 1.096 nan 8.230 nan 0.000 0.499 105 G N 2.738 111.345 108.800 -0.322 0.000 2.350 105 G HA2 0.180 4.147 3.960 0.013 0.000 0.276 105 G HA3 0.180 4.147 3.960 0.013 0.000 0.276 105 G C -2.012 172.938 174.900 0.083 0.000 1.313 105 G CA -0.914 44.242 45.100 0.095 0.000 0.903 105 G HN 0.657 nan 8.290 nan 0.000 0.490 106 N N 0.572 119.340 118.700 0.113 0.000 2.425 106 N HA 0.541 5.288 4.740 0.013 0.000 0.268 106 N C 0.283 175.824 175.510 0.051 0.000 0.991 106 N CA 0.401 53.496 53.050 0.075 0.000 0.931 106 N CB 1.586 40.128 38.487 0.091 0.000 1.130 106 N HN 0.818 nan 8.380 nan 0.000 0.493 107 S N 0.801 116.521 115.700 0.032 0.000 3.614 107 S HA -0.165 4.312 4.470 0.013 0.000 0.360 107 S C 1.073 175.710 174.600 0.061 0.000 1.023 107 S CA 0.347 58.570 58.200 0.037 0.000 1.114 107 S CB -1.459 61.758 63.200 0.029 0.000 0.907 107 S HN 0.623 nan 8.310 nan 0.000 0.470 108 I N -0.620 119.986 120.570 0.060 0.000 2.916 108 I HA 0.143 4.321 4.170 0.013 0.000 0.267 108 I C 2.171 178.352 176.117 0.108 0.000 1.263 108 I CA 1.143 62.465 61.300 0.036 0.000 1.471 108 I CB -1.169 36.789 38.000 -0.070 0.000 1.089 108 I HN 0.324 nan 8.210 nan 0.000 0.468 109 G N 0.568 109.509 108.800 0.234 0.000 2.450 109 G HA2 -0.322 3.646 3.960 0.013 0.000 0.220 109 G HA3 -0.322 3.646 3.960 0.013 0.000 0.220 109 G C 1.617 176.662 174.900 0.241 0.000 1.130 109 G CA 1.014 46.338 45.100 0.373 0.000 0.760 109 G HN 0.476 nan 8.290 nan 0.000 0.557 110 Q N 0.768 120.670 119.800 0.170 0.000 2.123 110 Q HA -0.045 4.302 4.340 0.013 0.000 0.199 110 Q C 2.054 178.206 176.000 0.254 0.000 0.966 110 Q CA 1.669 57.591 55.803 0.197 0.000 0.845 110 Q CB -0.282 28.544 28.738 0.146 0.000 0.907 110 Q HN 0.490 nan 8.270 nan 0.000 0.439 111 D N -0.410 120.081 120.400 0.152 0.000 2.097 111 D HA -0.166 4.481 4.640 0.013 0.000 0.197 111 D C 1.824 178.202 176.300 0.130 0.000 0.984 111 D CA 1.029 55.102 54.000 0.122 0.000 0.826 111 D CB -0.140 40.670 40.800 0.017 0.000 0.973 111 D HN 0.254 nan 8.370 nan 0.000 0.460 112 R N 1.157 121.672 120.500 0.025 0.000 2.105 112 R HA -0.118 4.230 4.340 0.013 0.000 0.239 112 R C 2.375 178.737 176.300 0.104 0.000 1.135 112 R CA 1.054 57.094 56.100 -0.101 0.000 0.967 112 R CB 0.099 30.274 30.300 -0.209 0.000 0.861 112 R HN 0.098 nan 8.270 nan 0.000 0.442 113 R N -0.926 119.739 120.500 0.274 0.000 2.091 113 R HA -0.158 4.190 4.340 0.013 0.000 0.238 113 R C 2.082 178.485 176.300 0.173 0.000 1.136 113 R CA 1.731 58.002 56.100 0.285 0.000 0.959 113 R CB -0.369 30.036 30.300 0.176 0.000 0.856 113 R HN 0.226 nan 8.270 nan 0.000 0.437 114 F N 0.721 120.767 119.950 0.160 0.000 2.259 114 F HA -0.050 4.484 4.527 0.012 0.000 0.298 114 F C 2.123 178.038 175.800 0.191 0.000 1.088 114 F CA 0.952 59.081 58.000 0.216 0.000 1.358 114 F CB -0.177 38.945 39.000 0.203 0.000 1.040 114 F HN -0.074 nan 8.300 nan 0.000 0.505 115 L N -1.744 119.618 121.223 0.232 0.000 2.056 115 L HA -0.205 4.143 4.340 0.013 0.000 0.207 115 L C 2.319 179.227 176.870 0.063 0.000 1.078 115 L CA 1.274 56.175 54.840 0.103 0.000 0.749 115 L CB -0.823 41.205 42.059 -0.051 0.000 0.901 115 L HN 0.074 nan 8.230 nan 0.000 0.433 116 F N 0.592 120.565 119.950 0.038 0.000 2.161 116 F HA -0.292 4.243 4.527 0.012 0.000 0.300 116 F C 2.695 178.446 175.800 -0.082 0.000 1.089 116 F CA 1.465 59.457 58.000 -0.013 0.000 1.282 116 F CB -0.023 38.959 39.000 -0.031 0.000 1.010 116 F HN 0.003 nan 8.300 nan 0.000 0.485 117 K N -0.605 119.813 120.400 0.030 0.000 2.067 117 K HA -0.009 4.319 4.320 0.013 0.000 0.203 117 K C -0.108 176.220 176.600 -0.453 0.000 1.048 117 K CA 1.062 57.160 56.287 -0.316 0.000 0.954 117 K CB -0.311 31.825 32.500 -0.607 0.000 0.737 117 K HN 0.137 nan 8.250 nan 0.000 0.444 121 E N 0.286 120.541 120.200 0.092 0.000 2.076 121 E HA -0.056 4.301 4.350 0.013 0.000 0.190 121 E C 1.845 178.514 176.600 0.114 0.000 0.979 121 E CA 0.902 57.359 56.400 0.095 0.000 0.807 121 E CB 0.128 29.871 29.700 0.073 0.000 0.761 121 E HN 0.162 nan 8.360 nan 0.000 0.454 122 L N 1.580 122.865 121.223 0.105 0.000 2.093 122 L HA -0.133 4.214 4.340 0.013 0.000 0.208 122 L C 2.202 179.221 176.870 0.249 0.000 1.085 122 L CA 1.754 56.673 54.840 0.131 0.000 0.755 122 L CB -0.410 41.726 42.059 0.129 0.000 0.904 122 L HN 0.074 nan 8.230 nan 0.000 0.435 123 E N 0.446 120.739 120.200 0.155 0.000 2.085 123 E HA -0.220 4.138 4.350 0.013 0.000 0.194 123 E C 1.967 178.646 176.600 0.132 0.000 0.994 123 E CA 1.433 57.862 56.400 0.048 0.000 0.801 123 E CB -0.172 29.361 29.700 -0.279 0.000 0.743 123 E HN 0.586 nan 8.360 nan 0.000 0.453 124 A N -0.382 122.513 122.820 0.126 0.000 2.172 124 A HA -0.151 4.177 4.320 0.013 0.000 0.216 124 A C 1.876 179.540 177.584 0.133 0.000 1.154 124 A CA 0.791 52.903 52.037 0.126 0.000 0.701 124 A CB -0.702 18.367 19.000 0.115 0.000 0.789 124 A HN 0.402 nan 8.150 nan 0.000 0.465 125 Y N -1.112 119.197 120.300 0.016 0.000 2.516 125 Y HA 0.192 4.749 4.550 0.012 0.000 0.291 125 Y C 0.111 175.906 175.900 -0.174 0.000 1.131 125 Y CA -0.217 57.818 58.100 -0.109 0.000 1.281 125 Y CB -0.113 38.216 38.460 -0.219 0.000 1.013 125 Y HN 0.242 nan 8.280 nan 0.000 0.554 126 F N -0.262 119.694 119.950 0.010 0.000 2.370 126 F HA 0.183 4.718 4.527 0.013 0.000 0.324 126 F C 0.881 176.650 175.800 -0.052 0.000 1.116 126 F CA -0.696 57.279 58.000 -0.042 0.000 1.123 126 F CB 0.142 39.087 39.000 -0.091 0.000 1.238 126 F HN -0.097 nan 8.300 nan 0.000 0.536 127 H N 1.830 120.944 119.070 0.073 0.000 2.690 127 H HA -0.042 4.522 4.556 0.013 0.000 0.365 127 H C 0.749 176.076 175.328 -0.001 0.000 1.142 127 H CA -0.209 55.834 56.048 -0.008 0.000 1.417 127 H CB 0.734 30.433 29.762 -0.105 0.000 1.446 127 H HN 0.811 nan 8.280 nan 0.000 0.599 128 Y N 2.731 122.839 120.300 -0.319 0.000 2.384 128 Y HA -0.038 4.519 4.550 0.012 0.000 0.289 128 Y C 0.920 176.881 175.900 0.102 0.000 1.152 128 Y CA 0.300 58.351 58.100 -0.081 0.000 1.258 128 Y CB -0.327 38.075 38.460 -0.097 0.000 0.979 128 Y HN 0.326 nan 8.280 nan 0.000 0.549 129 R N 0.197 120.574 120.500 -0.206 0.000 2.707 129 R HA 0.191 4.538 4.340 0.013 0.000 0.270 129 R C -1.408 174.912 176.300 0.033 0.000 1.083 129 R CA -0.346 55.738 56.100 -0.027 0.000 1.182 129 R CB 0.257 30.480 30.300 -0.128 0.000 1.084 129 R HN 0.162 nan 8.270 nan 0.000 0.528 130 Y N 1.032 121.296 120.300 -0.060 0.000 2.364 130 Y HA 0.309 4.867 4.550 0.013 0.000 0.340 130 Y C -0.072 175.760 175.900 -0.112 0.000 0.975 130 Y CA -0.630 57.419 58.100 -0.086 0.000 1.089 130 Y CB 1.356 39.785 38.460 -0.052 0.000 1.192 130 Y HN 0.312 nan 8.280 nan 0.000 0.454 131 L N 4.485 125.686 121.223 -0.036 0.000 2.435 131 L HA 0.356 4.704 4.340 0.013 0.000 0.253 131 L C -0.795 176.006 176.870 -0.114 0.000 1.087 131 L CA -0.325 54.453 54.840 -0.104 0.000 0.950 131 L CB 0.119 42.047 42.059 -0.217 0.000 1.304 131 L HN 0.599 nan 8.230 nan 0.000 0.453 132 D N 2.197 122.577 120.400 -0.032 0.000 2.365 132 D HA 0.070 4.718 4.640 0.013 0.000 0.237 132 D C 1.184 177.456 176.300 -0.046 0.000 1.190 132 D CA -0.149 53.834 54.000 -0.027 0.000 0.867 132 D CB 1.850 42.648 40.800 -0.002 0.000 1.050 132 D HN 0.258 nan 8.370 nan 0.000 0.491 133 V N 3.219 123.119 119.914 -0.024 0.000 2.469 133 V HA -0.218 3.909 4.120 0.013 0.000 0.251 133 V C 2.311 178.331 176.094 -0.123 0.000 1.064 133 V CA 1.481 63.767 62.300 -0.023 0.000 1.066 133 V CB -0.386 31.497 31.823 0.100 0.000 0.667 133 V HN 0.491 nan 8.190 nan 0.000 0.461 134 S N -0.547 115.105 115.700 -0.080 0.000 2.474 134 S HA -0.161 4.317 4.470 0.013 0.000 0.235 134 S C 2.014 176.520 174.600 -0.156 0.000 0.997 134 S CA 1.517 59.651 58.200 -0.111 0.000 0.949 134 S CB -0.318 62.851 63.200 -0.052 0.000 0.766 134 S HN 0.683 nan 8.310 nan 0.000 0.517 135 T N 2.490 116.961 114.554 -0.139 0.000 2.821 135 T HA 0.111 4.468 4.350 0.013 0.000 0.267 135 T C 1.644 176.224 174.700 -0.199 0.000 1.046 135 T CA 0.757 62.771 62.100 -0.143 0.000 1.139 135 T CB -0.216 68.594 68.868 -0.096 0.000 0.871 135 T HN 0.297 nan 8.240 nan 0.000 0.454 136 L N 0.585 121.657 121.223 -0.252 0.000 2.072 136 L HA -0.004 4.343 4.340 0.013 0.000 0.205 136 L C 2.679 179.169 176.870 -0.634 0.000 1.079 136 L CA 1.200 55.840 54.840 -0.334 0.000 0.752 136 L CB -0.435 41.402 42.059 -0.369 0.000 0.906 136 L HN 0.186 nan 8.230 nan 0.000 0.436 137 K N 0.483 120.454 120.400 -0.714 0.000 2.032 137 K HA -0.287 4.040 4.320 0.013 0.000 0.209 137 K C 2.074 178.475 176.600 -0.331 0.000 1.048 137 K CA 1.980 57.941 56.287 -0.543 0.000 0.927 137 K CB 0.016 32.349 32.500 -0.277 0.000 0.712 137 K HN 0.051 nan 8.250 nan 0.000 0.441 138 E N 0.937 120.972 120.200 -0.276 0.000 2.085 138 E HA -0.165 4.192 4.350 0.013 0.000 0.194 138 E C 1.950 178.355 176.600 -0.325 0.000 0.994 138 E CA 1.400 57.660 56.400 -0.234 0.000 0.801 138 E CB -0.239 29.345 29.700 -0.193 0.000 0.743 138 E HN 0.381 nan 8.360 nan 0.000 0.453 139 L N -0.365 120.614 121.223 -0.407 0.000 2.056 139 L HA -0.111 4.237 4.340 0.013 0.000 0.207 139 L C 2.488 179.062 176.870 -0.494 0.000 1.078 139 L CA 1.051 55.532 54.840 -0.598 0.000 0.749 139 L CB -0.565 41.225 42.059 -0.447 0.000 0.901 139 L HN 0.217 nan 8.230 nan 0.000 0.433 140 A N 0.072 122.530 122.820 -0.604 0.000 1.902 140 A HA -0.248 4.079 4.320 0.013 0.000 0.217 140 A C 2.420 179.884 177.584 -0.200 0.000 1.181 140 A CA 1.701 53.353 52.037 -0.641 0.000 0.623 140 A CB -0.584 17.982 19.000 -0.724 0.000 0.818 140 A HN 0.342 nan 8.150 nan 0.000 0.443 141 R N -0.521 119.874 120.500 -0.176 0.000 2.120 141 R HA -0.106 4.242 4.340 0.013 0.000 0.234 141 R C 2.063 178.343 176.300 -0.033 0.000 1.123 141 R CA 1.636 57.692 56.100 -0.073 0.000 0.975 141 R CB -0.125 30.130 30.300 -0.075 0.000 0.866 141 R HN 0.515 nan 8.270 nan 0.000 0.446 142 R N -1.759 118.685 120.500 -0.094 0.000 2.223 142 R HA 0.004 4.352 4.340 0.013 0.000 0.198 142 R C 0.870 177.354 176.300 0.307 0.000 0.984 142 R CA 0.688 56.792 56.100 0.006 0.000 1.018 142 R CB 0.274 30.484 30.300 -0.151 0.000 0.945 142 R HN 0.286 nan 8.270 nan 0.000 0.479 143 W N -0.343 121.017 121.300 0.100 0.000 2.773 143 W HA 0.361 5.028 4.660 0.011 0.000 0.297 143 W C 0.406 177.027 176.519 0.171 0.000 1.050 143 W CA -0.451 56.985 57.345 0.151 0.000 1.467 143 W CB 0.567 30.167 29.460 0.233 0.000 0.977 143 W HN -0.202 nan 8.180 nan 0.000 0.573 144 K N 1.364 121.974 120.400 0.349 0.000 3.333 144 K HA 0.106 4.434 4.320 0.013 0.000 0.173 144 K C -1.935 174.746 176.600 0.135 0.000 1.138 144 K CA -0.646 55.800 56.287 0.265 0.000 0.771 144 K CB 1.006 33.752 32.500 0.411 0.000 0.982 144 K HN -0.342 nan 8.250 nan 0.000 0.572 145 P HA -0.186 nan 4.420 nan 0.000 0.221 145 P C 0.280 177.617 177.300 0.062 0.000 1.145 145 P CA 1.210 64.348 63.100 0.064 0.000 0.795 145 P CB 0.476 32.213 31.700 0.061 0.000 0.775 146 E N 0.900 121.145 120.200 0.074 0.000 2.085 146 E HA -0.178 4.180 4.350 0.013 0.000 0.194 146 E C 2.128 178.763 176.600 0.058 0.000 0.994 146 E CA 1.327 57.764 56.400 0.063 0.000 0.801 146 E CB -1.291 28.451 29.700 0.070 0.000 0.743 146 E HN 0.485 nan 8.360 nan 0.000 0.453 147 I N -1.807 118.804 120.570 0.070 0.000 3.001 147 I HA -0.087 4.091 4.170 0.013 0.000 0.268 147 I C 1.706 177.891 176.117 0.113 0.000 1.267 147 I CA 0.719 62.062 61.300 0.072 0.000 1.472 147 I CB -0.234 37.789 38.000 0.038 0.000 1.089 147 I HN 0.004 nan 8.210 nan 0.000 0.468 148 L N 1.258 122.530 121.223 0.081 0.000 2.042 148 L HA -0.194 4.154 4.340 0.013 0.000 0.210 148 L C 2.327 179.220 176.870 0.038 0.000 1.076 148 L CA 1.459 56.346 54.840 0.079 0.000 0.749 148 L CB -0.844 41.252 42.059 0.062 0.000 0.893 148 L HN 0.323 nan 8.230 nan 0.000 0.432 149 D N 0.269 120.680 120.400 0.019 0.000 2.097 149 D HA -0.150 4.497 4.640 0.013 0.000 0.195 149 D C 2.077 178.339 176.300 -0.063 0.000 0.989 149 D CA 1.623 55.613 54.000 -0.016 0.000 0.827 149 D CB -0.327 40.468 40.800 -0.009 0.000 0.966 149 D HN 0.382 nan 8.370 nan 0.000 0.456 150 G N -0.442 108.334 108.800 -0.041 0.000 2.568 150 G HA2 -0.218 3.749 3.960 0.013 0.000 0.220 150 G HA3 -0.218 3.749 3.960 0.013 0.000 0.220 150 G C 0.257 174.934 174.900 -0.371 0.000 1.104 150 G CA 0.225 45.264 45.100 -0.100 0.000 0.738 150 G HN 0.191 nan 8.290 nan 0.000 0.574 151 F N 1.014 120.612 119.950 -0.585 0.000 2.499 151 F HA 0.517 5.051 4.527 0.011 0.000 0.333 151 F C -0.531 175.088 175.800 -0.302 0.000 1.138 151 F CA -0.779 56.843 58.000 -0.631 0.000 0.945 151 F CB 2.019 40.454 39.000 -0.942 0.000 1.181 151 F HN -0.202 nan 8.300 nan 0.000 0.435 152 T N 5.764 119.918 114.554 -0.667 0.000 2.807 152 T HA 0.361 4.719 4.350 0.013 0.000 0.279 152 T C -0.665 173.758 174.700 -0.461 0.000 0.993 152 T CA -0.865 61.001 62.100 -0.391 0.000 0.970 152 T CB 1.308 70.009 68.868 -0.277 0.000 0.950 152 T HN 0.374 nan 8.240 nan 0.000 0.441 153 K N 3.208 123.489 120.400 -0.199 0.000 2.227 153 K HA 0.220 4.547 4.320 0.013 0.000 0.280 153 K C 1.084 177.618 176.600 -0.110 0.000 1.041 153 K CA -0.769 55.447 56.287 -0.118 0.000 0.905 153 K CB 1.294 33.815 32.500 0.034 0.000 1.068 153 K HN 0.521 nan 8.250 nan 0.000 0.470 154 Q N 0.860 120.588 119.800 -0.119 0.000 2.002 154 Q HA -0.118 4.230 4.340 0.013 0.000 0.204 154 Q C 0.927 176.877 176.000 -0.084 0.000 0.988 154 Q CA 1.680 57.419 55.803 -0.106 0.000 0.843 154 Q CB -0.308 28.368 28.738 -0.104 0.000 0.908 154 Q HN 1.085 nan 8.270 nan 0.000 0.420 155 G N 2.097 110.859 108.800 -0.062 0.000 2.303 155 G HA2 -0.232 3.736 3.960 0.013 0.000 0.260 155 G HA3 -0.232 3.736 3.960 0.013 0.000 0.260 155 G C 0.251 175.077 174.900 -0.123 0.000 1.106 155 G CA 0.475 45.541 45.100 -0.057 0.000 0.900 155 G HN 0.559 nan 8.290 nan 0.000 0.495 156 T N -3.138 111.341 114.554 -0.125 0.000 2.810 156 T HA 0.544 4.901 4.350 0.013 0.000 0.277 156 T C 1.233 175.832 174.700 -0.169 0.000 0.973 156 T CA 0.046 62.019 62.100 -0.211 0.000 0.949 156 T CB 0.973 69.765 68.868 -0.127 0.000 1.075 156 T HN 0.231 nan 8.240 nan 0.000 0.537 157 H N -0.560 118.499 119.070 -0.019 0.000 2.548 157 H HA 0.200 4.763 4.556 0.013 0.000 0.265 157 H C 0.269 175.593 175.328 -0.006 0.000 0.969 157 H CA 0.222 56.261 56.048 -0.015 0.000 1.155 157 H CB -0.029 29.719 29.762 -0.024 0.000 1.394 157 H HN 0.490 nan 8.280 nan 0.000 0.570 158 Q N 0.915 120.762 119.800 0.079 0.000 2.307 158 Q HA 0.417 4.765 4.340 0.013 0.000 0.259 158 Q C 0.261 176.280 176.000 0.032 0.000 0.998 158 Q CA -0.206 55.624 55.803 0.044 0.000 0.923 158 Q CB 1.161 29.908 28.738 0.015 0.000 1.196 158 Q HN 0.306 nan 8.270 nan 0.000 0.416 162 D N 0.587 121.001 120.400 0.025 0.000 2.149 162 D HA 0.049 4.696 4.640 0.013 0.000 0.201 162 D C 2.152 178.491 176.300 0.065 0.000 0.972 162 D CA 0.726 54.757 54.000 0.051 0.000 0.835 162 D CB 0.251 41.090 40.800 0.065 0.000 0.966 162 D HN 0.403 nan 8.370 nan 0.000 0.476 163 I N 0.792 121.394 120.570 0.054 0.000 2.133 163 I HA -0.210 3.967 4.170 0.013 0.000 0.238 163 I C 2.551 178.640 176.117 -0.047 0.000 1.074 163 I CA 0.865 62.203 61.300 0.063 0.000 1.342 163 I CB -0.228 37.817 38.000 0.075 0.000 1.053 163 I HN -0.149 nan 8.210 nan 0.000 0.404 164 R N 0.575 121.032 120.500 -0.072 0.000 2.117 164 R HA -0.254 4.093 4.340 0.013 0.000 0.243 164 R C 2.244 178.498 176.300 -0.077 0.000 1.143 164 R CA 1.869 57.898 56.100 -0.119 0.000 0.968 164 R CB -0.368 29.886 30.300 -0.078 0.000 0.863 164 R HN 0.462 nan 8.270 nan 0.000 0.444 165 E N 0.070 120.272 120.200 0.004 0.000 2.150 165 E HA -0.125 4.232 4.350 0.013 0.000 0.193 165 E C 1.575 178.257 176.600 0.137 0.000 0.985 165 E CA 1.182 57.645 56.400 0.106 0.000 0.814 165 E CB 0.173 29.941 29.700 0.113 0.000 0.752 165 E HN 0.189 nan 8.360 nan 0.000 0.466 166 S N -0.032 115.714 115.700 0.076 0.000 2.368 166 S HA -0.119 4.358 4.470 0.013 0.000 0.224 166 S C 2.008 176.585 174.600 -0.038 0.000 1.029 166 S CA 1.017 59.291 58.200 0.124 0.000 0.988 166 S CB -0.080 63.291 63.200 0.285 0.000 0.838 166 S HN 0.145 nan 8.310 nan 0.000 0.462 167 V N 2.137 121.802 119.914 -0.415 0.000 2.295 167 V HA -0.216 3.911 4.120 0.013 0.000 0.246 167 V C 2.664 178.631 176.094 -0.212 0.000 1.049 167 V CA 1.785 63.668 62.300 -0.694 0.000 1.024 167 V CB -1.203 30.130 31.823 -0.817 0.000 0.648 167 V HN 0.549 nan 8.190 nan 0.000 0.447 168 A N -0.665 122.105 122.820 -0.083 0.000 1.972 168 A HA -0.261 4.066 4.320 0.013 0.000 0.219 168 A C 2.281 179.854 177.584 -0.019 0.000 1.169 168 A CA 1.914 53.986 52.037 0.058 0.000 0.635 168 A CB -0.468 18.649 19.000 0.195 0.000 0.810 168 A HN 0.655 nan 8.150 nan 0.000 0.446 169 E N -0.629 119.448 120.200 -0.204 0.000 2.072 169 E HA -0.168 4.189 4.350 0.013 0.000 0.191 169 E C 1.872 178.432 176.600 -0.066 0.000 0.985 169 E CA 1.177 57.156 56.400 -0.701 0.000 0.801 169 E CB -0.157 29.271 29.700 -0.452 0.000 0.750 169 E HN 0.454 nan 8.360 nan 0.000 0.452 170 L N 0.804 122.094 121.223 0.111 0.000 2.093 170 L HA -0.019 4.328 4.340 0.013 0.000 0.208 170 L C 2.211 179.203 176.870 0.203 0.000 1.085 170 L CA 2.057 57.046 54.840 0.247 0.000 0.755 170 L CB -0.662 41.599 42.059 0.337 0.000 0.904 170 L HN 0.153 nan 8.230 nan 0.000 0.435 171 A N -1.444 121.451 122.820 0.124 0.000 1.972 171 A HA -0.276 4.052 4.320 0.013 0.000 0.219 171 A C 2.276 179.935 177.584 0.126 0.000 1.169 171 A CA 1.755 53.858 52.037 0.110 0.000 0.635 171 A CB -1.097 17.951 19.000 0.081 0.000 0.810 171 A HN 0.640 nan 8.150 nan 0.000 0.446 172 Y N -1.051 119.230 120.300 -0.033 0.000 2.163 172 Y HA -0.219 4.338 4.550 0.011 0.000 0.288 172 Y C 2.111 177.992 175.900 -0.032 0.000 1.136 172 Y CA 1.846 59.914 58.100 -0.054 0.000 1.147 172 Y CB -0.505 37.773 38.460 -0.304 0.000 0.987 172 Y HN 0.368 nan 8.280 nan 0.000 0.509 173 Y N 0.191 120.529 120.300 0.062 0.000 2.274 173 Y HA -0.207 4.349 4.550 0.011 0.000 0.290 173 Y C 2.796 178.746 175.900 0.082 0.000 1.145 173 Y CA 1.759 59.897 58.100 0.063 0.000 1.203 173 Y CB -0.387 38.144 38.460 0.118 0.000 0.984 173 Y HN 0.069 nan 8.280 nan 0.000 0.533 174 R N 0.528 121.137 120.500 0.182 0.000 2.081 174 R HA -0.225 4.122 4.340 0.013 0.000 0.235 174 R C 2.021 178.323 176.300 0.002 0.000 1.131 174 R CA 1.918 58.080 56.100 0.103 0.000 0.960 174 R CB -0.120 30.231 30.300 0.085 0.000 0.856 174 R HN 0.223 nan 8.270 nan 0.000 0.436 175 E N -0.339 119.808 120.200 -0.089 0.000 2.072 175 E HA -0.132 4.225 4.350 0.013 0.000 0.190 175 E C 1.324 177.662 176.600 -0.438 0.000 0.982 175 E CA 1.479 57.713 56.400 -0.276 0.000 0.803 175 E CB 0.075 29.555 29.700 -0.365 0.000 0.755 175 E HN 0.511 nan 8.360 nan 0.000 0.453 176 H N -2.263 116.676 119.070 -0.218 0.000 2.622 176 H HA 0.118 4.681 4.556 0.012 0.000 0.269 176 H C 0.666 176.044 175.328 0.084 0.000 0.977 176 H CA 0.378 56.329 56.048 -0.162 0.000 1.179 176 H CB 0.598 30.107 29.762 -0.421 0.000 1.458 176 H HN 0.184 nan 8.280 nan 0.000 0.531 177 F N 0.684 120.656 119.950 0.036 0.000 2.747 177 F HA 0.236 4.768 4.527 0.008 0.000 0.305 177 F C 0.335 176.193 175.800 0.097 0.000 1.065 177 F CA -0.250 57.825 58.000 0.125 0.000 1.230 177 F CB 0.780 39.942 39.000 0.270 0.000 1.027 177 F HN -0.207 nan 8.300 nan 0.000 0.607 178 I N 1.951 122.560 120.570 0.065 0.000 2.396 178 I HA 0.182 4.360 4.170 0.013 0.000 0.292 178 I C 0.296 176.383 176.117 -0.051 0.000 0.999 178 I CA -0.380 60.899 61.300 -0.035 0.000 1.310 178 I CB 1.120 39.140 38.000 0.033 0.000 1.404 178 I HN 0.004 nan 8.210 nan 0.000 0.496 179 K N 7.097 127.454 120.400 -0.071 0.000 2.319 179 K HA 0.397 4.725 4.320 0.013 0.000 0.237 179 K C -0.171 176.406 176.600 -0.038 0.000 1.113 179 K CA -0.377 55.877 56.287 -0.055 0.000 1.072 179 K CB 0.138 32.600 32.500 -0.064 0.000 1.734 179 K HN 0.511 nan 8.250 nan 0.000 0.429 180 L N 0.000 121.206 121.223 -0.029 0.000 2.949 180 L HA 0.000 4.348 4.340 0.013 0.000 0.249 180 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 180 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 180 L HN 0.000 nan 8.230 nan 0.000 0.502