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 1xi0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SYSITLRVYQ TNRDRGYFSI VEKTVWHFAN GGTWSEANGA HTLTQGGSGT DATA SEQUENCE SGVLRFLSTK GERITVAVGV HNYKRWCDVV TGLKPDETAL VINPQYYNNG DATA SEQUENCE GRDYVREKQL AEYSVTSAIG TKVEVVYTVA EGNNLEANVI FS 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.582 174.600 -0.029 0.000 1.055 4 S CA 0.000 58.237 58.200 0.061 0.000 1.107 4 S CB 0.000 63.319 63.200 0.199 0.000 0.593 5 Y N 1.615 121.924 120.300 0.014 0.000 2.528 5 Y HA 0.786 5.337 4.550 0.001 0.000 0.335 5 Y C 0.256 176.146 175.900 -0.017 0.000 1.093 5 Y CA -0.717 57.388 58.100 0.009 0.000 1.134 5 Y CB 2.136 40.604 38.460 0.014 0.000 1.253 5 Y HN 0.250 nan 8.280 nan 0.000 0.478 6 S N 2.301 118.083 115.700 0.137 0.000 2.614 6 S HA 0.653 5.123 4.470 0.001 0.000 0.275 6 S C -1.594 173.051 174.600 0.074 0.000 1.161 6 S CA -0.501 57.733 58.200 0.056 0.000 0.969 6 S CB 0.271 63.484 63.200 0.021 0.000 1.059 6 S HN 0.531 nan 8.310 nan 0.000 0.482 7 I N 4.151 124.734 120.570 0.022 0.000 2.410 7 I HA 0.326 4.497 4.170 0.001 0.000 0.286 7 I C -0.279 175.860 176.117 0.035 0.000 1.009 7 I CA -0.403 60.926 61.300 0.047 0.000 1.111 7 I CB 2.148 40.162 38.000 0.023 0.000 1.262 7 I HN 0.465 nan 8.210 nan 0.000 0.443 8 T N 7.383 121.975 114.554 0.063 0.000 2.795 8 T HA 0.646 4.996 4.350 0.001 0.000 0.282 8 T C -0.232 174.521 174.700 0.087 0.000 0.980 8 T CA -0.416 61.736 62.100 0.086 0.000 1.012 8 T CB 1.077 69.983 68.868 0.065 0.000 0.936 8 T HN 0.272 nan 8.240 nan 0.000 0.457 9 L N 3.343 124.659 121.223 0.156 0.000 2.362 9 L HA 0.657 4.997 4.340 0.001 0.000 0.271 9 L C 0.171 177.137 176.870 0.160 0.000 1.002 9 L CA -1.018 53.911 54.840 0.149 0.000 0.818 9 L CB 2.022 44.208 42.059 0.211 0.000 1.298 9 L HN 0.363 nan 8.230 nan 0.000 0.420 10 R N 1.651 122.230 120.500 0.131 0.000 2.599 10 R HA 0.664 5.005 4.340 0.001 0.000 0.295 10 R C -1.330 175.029 176.300 0.098 0.000 0.963 10 R CA -0.836 55.313 56.100 0.082 0.000 0.883 10 R CB 2.805 33.139 30.300 0.057 0.000 1.171 10 R HN 0.284 nan 8.270 nan 0.000 0.450 11 V N 3.735 123.669 119.914 0.033 0.000 2.427 11 V HA 0.318 4.438 4.120 0.001 0.000 0.286 11 V C -0.994 175.037 176.094 -0.105 0.000 1.034 11 V CA -0.631 61.710 62.300 0.069 0.000 0.893 11 V CB 1.053 32.989 31.823 0.190 0.000 0.982 11 V HN 0.600 nan 8.190 nan 0.000 0.452 12 Y N 3.180 123.510 120.300 0.051 0.000 2.388 12 Y HA 0.427 4.977 4.550 0.001 0.000 0.328 12 Y C 0.530 176.488 175.900 0.097 0.000 0.963 12 Y CA -0.602 57.530 58.100 0.053 0.000 1.240 12 Y CB 1.294 39.761 38.460 0.010 0.000 1.118 12 Y HN 0.559 nan 8.280 nan 0.000 0.484 13 Q N 1.942 121.859 119.800 0.195 0.000 2.421 13 Q HA 0.160 4.500 4.340 0.001 0.000 0.242 13 Q C 0.777 176.878 176.000 0.168 0.000 1.024 13 Q CA -0.164 55.744 55.803 0.174 0.000 0.891 13 Q CB 1.159 29.901 28.738 0.008 0.000 1.222 13 Q HN 0.850 nan 8.270 nan 0.000 0.483 14 T N -1.350 113.303 114.554 0.166 0.000 3.065 14 T HA 0.027 4.377 4.350 0.001 0.000 0.252 14 T C 0.505 175.267 174.700 0.104 0.000 1.099 14 T CA 0.076 62.253 62.100 0.127 0.000 1.063 14 T CB 0.237 69.162 68.868 0.095 0.000 0.948 14 T HN 0.229 nan 8.240 nan 0.000 0.506 15 N N 0.549 119.317 118.700 0.114 0.000 2.483 15 N HA 0.408 5.149 4.740 0.001 0.000 0.267 15 N C 0.530 176.099 175.510 0.098 0.000 0.998 15 N CA -0.594 52.513 53.050 0.095 0.000 0.918 15 N CB 1.659 40.198 38.487 0.087 0.000 1.215 15 N HN -0.013 nan 8.380 nan 0.000 0.500 16 R N 1.149 121.697 120.500 0.081 0.000 2.139 16 R HA -0.071 4.270 4.340 0.001 0.000 0.243 16 R C 0.580 176.914 176.300 0.056 0.000 1.145 16 R CA 1.392 57.535 56.100 0.072 0.000 0.976 16 R CB 0.092 30.422 30.300 0.050 0.000 0.866 16 R HN 0.575 nan 8.270 nan 0.000 0.449 17 D N -0.142 120.289 120.400 0.052 0.000 2.309 17 D HA -0.104 4.537 4.640 0.001 0.000 0.212 17 D C 1.242 177.570 176.300 0.047 0.000 0.968 17 D CA 0.757 54.782 54.000 0.041 0.000 0.882 17 D CB 0.061 40.884 40.800 0.039 0.000 0.918 17 D HN 0.101 nan 8.370 nan 0.000 0.503 18 R N 0.206 120.752 120.500 0.076 0.000 2.310 18 R HA 0.280 4.620 4.340 0.001 0.000 0.202 18 R C 1.319 177.611 176.300 -0.014 0.000 0.933 18 R CA 0.367 56.530 56.100 0.104 0.000 1.054 18 R CB -0.176 30.279 30.300 0.257 0.000 0.985 18 R HN 0.141 nan 8.270 nan 0.000 0.489 19 G N 0.768 109.551 108.800 -0.028 0.000 2.698 19 G HA2 -0.308 3.653 3.960 0.001 0.000 0.225 19 G HA3 -0.308 3.653 3.960 0.001 0.000 0.225 19 G C -1.401 173.454 174.900 -0.075 0.000 1.345 19 G CA -0.387 44.653 45.100 -0.099 0.000 0.871 19 G HN 0.266 nan 8.290 nan 0.000 0.540 20 Y N -0.278 119.864 120.300 -0.264 0.000 2.364 20 Y HA 0.723 5.274 4.550 0.001 0.000 0.340 20 Y C -0.284 175.421 175.900 -0.325 0.000 0.975 20 Y CA -1.257 56.727 58.100 -0.193 0.000 1.089 20 Y CB 1.083 39.481 38.460 -0.105 0.000 1.192 20 Y HN 0.506 nan 8.280 nan 0.000 0.454 21 F N 3.752 123.255 119.950 -0.745 0.000 2.399 21 F HA 0.564 5.091 4.527 0.001 0.000 0.334 21 F C 0.151 175.723 175.800 -0.381 0.000 1.097 21 F CA -0.287 57.369 58.000 -0.574 0.000 1.076 21 F CB 1.748 40.126 39.000 -1.037 0.000 1.162 21 F HN 0.487 nan 8.300 nan 0.000 0.495 22 S N 2.594 118.375 115.700 0.134 0.000 2.549 22 S HA 0.691 5.161 4.470 0.001 0.000 0.280 22 S C -0.846 173.811 174.600 0.096 0.000 1.109 22 S CA -0.966 57.324 58.200 0.149 0.000 0.905 22 S CB 1.143 64.422 63.200 0.131 0.000 1.081 22 S HN 0.469 nan 8.310 nan 0.000 0.477 23 I N 2.615 123.113 120.570 -0.119 0.000 2.618 23 I HA 0.111 4.282 4.170 0.001 0.000 0.284 23 I C 1.109 177.070 176.117 -0.259 0.000 1.146 23 I CA -0.259 60.761 61.300 -0.467 0.000 1.425 23 I CB 1.163 38.761 38.000 -0.670 0.000 1.383 23 I HN 0.732 nan 8.210 nan 0.000 0.562 24 V N 1.240 121.005 119.914 -0.248 0.000 3.432 24 V HA 0.437 4.558 4.120 0.001 0.000 0.298 24 V C 0.219 176.223 176.094 -0.151 0.000 1.464 24 V CA 0.048 62.262 62.300 -0.142 0.000 1.046 24 V CB -0.108 31.673 31.823 -0.069 0.000 0.887 24 V HN 0.854 nan 8.190 nan 0.000 0.441 25 E N 0.405 120.466 120.200 -0.232 0.000 2.380 25 E HA 0.524 4.875 4.350 0.001 0.000 0.281 25 E C -1.750 174.660 176.600 -0.316 0.000 0.999 25 E CA -0.642 55.641 56.400 -0.194 0.000 0.800 25 E CB 2.293 31.927 29.700 -0.111 0.000 1.228 25 E HN 0.328 nan 8.360 nan 0.000 0.436 26 K N 2.252 122.487 120.400 -0.275 0.000 2.690 26 K HA 0.288 4.608 4.320 0.001 0.000 0.243 26 K C -1.103 175.461 176.600 -0.059 0.000 0.982 26 K CA -0.443 55.576 56.287 -0.446 0.000 0.955 26 K CB 1.763 33.877 32.500 -0.643 0.000 1.185 26 K HN 0.558 nan 8.250 nan 0.000 0.467 27 T N -1.676 112.959 114.554 0.134 0.000 2.945 27 T HA 0.681 5.032 4.350 0.001 0.000 0.286 27 T C -0.217 174.757 174.700 0.458 0.000 1.025 27 T CA -0.759 61.509 62.100 0.280 0.000 1.039 27 T CB 1.529 70.522 68.868 0.208 0.000 1.068 27 T HN 0.062 nan 8.240 nan 0.000 0.497 28 V N 2.212 122.314 119.914 0.312 0.000 2.577 28 V HA 0.376 4.497 4.120 0.001 0.000 0.303 28 V C -0.520 175.709 176.094 0.226 0.000 1.042 28 V CA -1.224 61.203 62.300 0.212 0.000 0.872 28 V CB 1.737 33.621 31.823 0.101 0.000 0.998 28 V HN 0.984 nan 8.190 nan 0.000 0.423 29 W N 5.603 126.871 121.300 -0.053 0.000 2.190 29 W HA 0.207 4.867 4.660 0.001 0.000 0.330 29 W C 1.273 177.676 176.519 -0.193 0.000 1.299 29 W CA -0.314 56.899 57.345 -0.219 0.000 1.215 29 W CB 0.857 30.062 29.460 -0.425 0.000 1.147 29 W HN 0.929 nan 8.180 nan 0.000 0.563 30 H N 3.998 122.589 119.070 -0.797 0.000 2.556 30 H HA 0.064 4.621 4.556 0.001 0.000 0.268 30 H C 0.247 175.398 175.328 -0.294 0.000 0.996 30 H CA 0.022 55.761 56.048 -0.517 0.000 1.157 30 H CB -0.727 28.748 29.762 -0.479 0.000 1.355 30 H HN 0.235 nan 8.280 nan 0.000 0.597 31 F N 0.804 120.240 119.950 -0.857 0.000 2.399 31 F HA 0.332 4.859 4.527 0.001 0.000 0.313 31 F C 1.456 177.158 175.800 -0.164 0.000 1.202 31 F CA -0.385 57.373 58.000 -0.403 0.000 1.192 31 F CB 0.610 39.455 39.000 -0.258 0.000 1.256 31 F HN 0.240 nan 8.300 nan 0.000 0.558 32 A N 2.004 124.867 122.820 0.070 0.000 2.799 32 A HA -0.368 3.953 4.320 0.001 0.000 0.287 32 A C 0.752 178.349 177.584 0.022 0.000 1.484 32 A CA 1.316 53.371 52.037 0.030 0.000 0.813 32 A CB -2.297 16.731 19.000 0.048 0.000 1.009 32 A HN 1.053 nan 8.150 nan 0.000 0.545 33 N N -3.447 115.258 118.700 0.009 0.000 2.861 33 N HA -0.115 4.626 4.740 0.001 0.000 0.247 33 N C 1.040 176.553 175.510 0.006 0.000 1.117 33 N CA 1.079 54.132 53.050 0.006 0.000 0.703 33 N CB -1.222 37.270 38.487 0.010 0.000 1.052 33 N HN 2.667 nan 8.380 nan 0.000 0.555 34 G N -0.935 107.865 108.800 0.001 0.000 2.581 34 G HA2 0.105 4.066 3.960 0.001 0.000 0.291 34 G HA3 0.105 4.066 3.960 0.001 0.000 0.291 34 G C 0.304 175.197 174.900 -0.012 0.000 1.277 34 G CA 0.466 45.561 45.100 -0.007 0.000 0.959 34 G HN 1.420 nan 8.290 nan 0.000 0.554 35 G N -3.419 105.368 108.800 -0.022 0.000 2.317 35 G HA2 0.790 4.750 3.960 0.001 0.000 0.293 35 G HA3 0.790 4.750 3.960 0.001 0.000 0.293 35 G C -0.511 174.354 174.900 -0.059 0.000 1.287 35 G CA 0.810 45.878 45.100 -0.053 0.000 0.850 35 G HN 2.721 nan 8.290 nan 0.000 0.515 36 T N -3.046 111.445 114.554 -0.105 0.000 2.868 36 T HA 0.645 4.995 4.350 0.001 0.000 0.306 36 T C -1.637 172.996 174.700 -0.112 0.000 1.224 36 T CA -0.644 61.426 62.100 -0.051 0.000 1.012 36 T CB 2.016 70.893 68.868 0.017 0.000 1.221 36 T HN 0.693 nan 8.240 nan 0.000 0.499 37 W N 0.950 122.270 121.300 0.033 0.000 2.496 37 W HA 0.699 5.359 4.660 0.000 0.000 0.327 37 W C 0.569 177.116 176.519 0.046 0.000 1.086 37 W CA -0.170 57.198 57.345 0.039 0.000 1.222 37 W CB 2.031 31.507 29.460 0.027 0.000 1.304 37 W HN 0.880 nan 8.180 nan 0.000 0.547 38 S N 1.807 117.723 115.700 0.360 0.000 2.588 38 S HA 0.508 4.978 4.470 0.001 0.000 0.275 38 S C -1.462 173.272 174.600 0.224 0.000 1.130 38 S CA -0.688 57.644 58.200 0.221 0.000 0.855 38 S CB 1.819 65.094 63.200 0.125 0.000 1.116 38 S HN 0.540 nan 8.310 nan 0.000 0.472 39 E N 0.570 120.844 120.200 0.122 0.000 2.367 39 E HA 0.714 5.064 4.350 0.001 0.000 0.273 39 E C -1.780 174.810 176.600 -0.017 0.000 0.903 39 E CA -0.880 55.532 56.400 0.021 0.000 0.764 39 E CB 2.125 31.812 29.700 -0.020 0.000 1.252 39 E HN 0.918 nan 8.360 nan 0.000 0.446 40 A N 1.301 124.081 122.820 -0.066 0.000 2.547 40 A HA 0.509 4.829 4.320 0.001 0.000 0.298 40 A C -0.034 177.513 177.584 -0.062 0.000 1.062 40 A CA 0.305 52.317 52.037 -0.041 0.000 0.748 40 A CB 0.380 19.373 19.000 -0.012 0.000 1.288 40 A HN 1.216 nan 8.150 nan 0.000 0.396 41 N N 0.147 118.818 118.700 -0.048 0.000 2.727 41 N HA 0.250 4.991 4.740 0.001 0.000 0.249 41 N C 2.175 177.641 175.510 -0.074 0.000 1.048 41 N CA 2.098 55.121 53.050 -0.045 0.000 0.714 41 N CB -1.720 36.750 38.487 -0.027 0.000 0.959 41 N HN 2.903 nan 8.380 nan 0.000 0.544 42 G N -3.640 105.093 108.800 -0.112 0.000 2.189 42 G HA2 0.222 4.182 3.960 0.001 0.000 0.267 42 G HA3 0.222 4.182 3.960 0.001 0.000 0.267 42 G C 0.428 175.176 174.900 -0.253 0.000 0.975 42 G CA 1.621 46.627 45.100 -0.157 0.000 0.644 42 G HN 2.534 nan 8.290 nan 0.000 0.537 43 A N 1.026 123.709 122.820 -0.229 0.000 2.271 43 A HA 0.680 5.001 4.320 0.001 0.000 0.317 43 A C 0.039 177.499 177.584 -0.205 0.000 1.245 43 A CA -0.600 51.337 52.037 -0.166 0.000 0.857 43 A CB 0.440 19.414 19.000 -0.043 0.000 1.175 43 A HN 0.410 nan 8.150 nan 0.000 0.512 44 H N 2.000 121.145 119.070 0.126 0.000 2.668 44 H HA 0.338 4.895 4.556 0.001 0.000 0.303 44 H C -0.363 175.146 175.328 0.302 0.000 1.074 44 H CA 0.341 56.520 56.048 0.220 0.000 1.406 44 H CB 1.076 30.951 29.762 0.188 0.000 1.442 44 H HN 0.554 nan 8.280 nan 0.000 0.482 45 T N 4.321 119.098 114.554 0.371 0.000 2.807 45 T HA 0.223 4.573 4.350 0.001 0.000 0.279 45 T C -0.062 174.648 174.700 0.015 0.000 0.993 45 T CA -0.709 61.500 62.100 0.181 0.000 0.970 45 T CB 1.370 70.291 68.868 0.089 0.000 0.950 45 T HN 0.235 nan 8.240 nan 0.000 0.441 46 L N 4.029 125.066 121.223 -0.310 0.000 2.277 46 L HA 0.492 4.833 4.340 0.001 0.000 0.284 46 L C -0.177 176.495 176.870 -0.331 0.000 1.028 46 L CA 0.021 54.428 54.840 -0.721 0.000 0.835 46 L CB 0.705 42.047 42.059 -1.194 0.000 1.215 46 L HN 0.570 nan 8.230 nan 0.000 0.425 47 T N 4.524 118.943 114.554 -0.226 0.000 2.743 47 T HA 0.457 4.807 4.350 0.001 0.000 0.293 47 T C -0.257 174.384 174.700 -0.099 0.000 0.945 47 T CA -0.239 61.800 62.100 -0.102 0.000 1.030 47 T CB 0.656 69.494 68.868 -0.050 0.000 0.912 47 T HN 0.601 nan 8.240 nan 0.000 0.483 48 Q N 1.050 120.829 119.800 -0.036 0.000 2.282 48 Q HA 0.521 4.861 4.340 0.001 0.000 0.260 48 Q C 1.299 177.327 176.000 0.047 0.000 0.964 48 Q CA -0.755 55.044 55.803 -0.008 0.000 0.880 48 Q CB 1.433 30.172 28.738 0.002 0.000 1.286 48 Q HN 0.808 nan 8.270 nan 0.000 0.445 49 G N 1.241 110.061 108.800 0.034 0.000 2.882 49 G HA2 0.347 4.308 3.960 0.001 0.000 0.206 49 G HA3 0.347 4.308 3.960 0.001 0.000 0.206 49 G C 0.379 175.327 174.900 0.080 0.000 1.155 49 G CA 0.571 45.699 45.100 0.047 0.000 0.800 49 G HN 0.760 nan 8.290 nan 0.000 0.524 50 G N -1.499 107.369 108.800 0.113 0.000 2.337 50 G HA2 0.361 4.321 3.960 0.001 0.000 0.298 50 G HA3 0.361 4.321 3.960 0.001 0.000 0.298 50 G C -0.773 174.145 174.900 0.030 0.000 1.335 50 G CA -0.016 45.171 45.100 0.146 0.000 0.875 50 G HN 0.609 nan 8.290 nan 0.000 0.579 51 S N -0.689 114.956 115.700 -0.090 0.000 2.528 51 S HA 0.547 5.017 4.470 0.001 0.000 0.277 51 S C 1.294 175.737 174.600 -0.261 0.000 1.297 51 S CA 1.418 59.365 58.200 -0.423 0.000 1.052 51 S CB 0.487 63.230 63.200 -0.763 0.000 0.917 51 S HN 2.621 nan 8.310 nan 0.000 0.492 52 G N 2.496 111.222 108.800 -0.123 0.000 2.173 52 G HA2 -0.082 3.878 3.960 0.001 0.000 0.142 52 G HA3 -0.082 3.878 3.960 0.001 0.000 0.142 52 G C 0.091 175.182 174.900 0.319 0.000 1.019 52 G CA 0.087 45.231 45.100 0.073 0.000 0.699 52 G HN 1.039 nan 8.290 nan 0.000 0.495 53 T N -0.703 114.018 114.554 0.278 0.000 2.669 53 T HA 0.897 5.248 4.350 0.001 0.000 0.283 53 T C -0.141 174.756 174.700 0.329 0.000 1.019 53 T CA 1.118 63.422 62.100 0.340 0.000 1.039 53 T CB 1.784 70.766 68.868 0.191 0.000 1.374 53 T HN 1.636 nan 8.240 nan 0.000 0.523 54 S N -1.159 114.693 115.700 0.254 0.000 2.661 54 S HA 0.827 5.297 4.470 0.001 0.000 0.268 54 S C -0.551 174.078 174.600 0.048 0.000 1.162 54 S CA -0.374 57.884 58.200 0.097 0.000 0.817 54 S CB 1.096 64.426 63.200 0.217 0.000 1.141 54 S HN 1.319 nan 8.310 nan 0.000 0.477 55 G N -0.617 108.166 108.800 -0.029 0.000 2.690 55 G HA2 0.664 4.624 3.960 0.001 0.000 0.293 55 G HA3 0.664 4.624 3.960 0.001 0.000 0.293 55 G C -1.885 173.174 174.900 0.266 0.000 1.399 55 G CA -0.748 44.449 45.100 0.163 0.000 0.890 55 G HN 1.074 nan 8.290 nan 0.000 0.485 56 V N 0.806 120.948 119.914 0.379 0.000 2.789 56 V HA 0.589 4.709 4.120 0.001 0.000 0.311 56 V C -0.510 175.603 176.094 0.031 0.000 1.073 56 V CA -0.673 61.742 62.300 0.190 0.000 0.921 56 V CB 1.927 33.832 31.823 0.136 0.000 1.009 56 V HN 0.640 nan 8.190 nan 0.000 0.426 57 L N 4.340 125.494 121.223 -0.115 0.000 2.349 57 L HA 0.640 4.980 4.340 0.001 0.000 0.278 57 L C -0.145 176.529 176.870 -0.327 0.000 0.996 57 L CA -0.457 54.106 54.840 -0.462 0.000 0.825 57 L CB 1.854 43.520 42.059 -0.655 0.000 1.243 57 L HN 0.591 nan 8.230 nan 0.000 0.412 58 R N 2.761 123.037 120.500 -0.373 0.000 2.346 58 R HA 0.640 4.981 4.340 0.001 0.000 0.311 58 R C -1.532 174.604 176.300 -0.275 0.000 0.983 58 R CA -0.388 55.624 56.100 -0.147 0.000 0.880 58 R CB 1.036 31.296 30.300 -0.067 0.000 1.100 58 R HN 0.304 nan 8.270 nan 0.000 0.453 59 F N 3.731 123.715 119.950 0.057 0.000 2.522 59 F HA 0.470 4.997 4.527 0.001 0.000 0.324 59 F C -0.313 175.588 175.800 0.168 0.000 1.077 59 F CA -0.999 57.066 58.000 0.108 0.000 0.944 59 F CB 1.756 40.871 39.000 0.193 0.000 1.175 59 F HN 0.160 nan 8.300 nan 0.000 0.468 60 L N 2.972 124.367 121.223 0.287 0.000 2.376 60 L HA 0.534 4.875 4.340 0.001 0.000 0.275 60 L C -0.409 176.406 176.870 -0.093 0.000 0.987 60 L CA -0.273 54.631 54.840 0.106 0.000 0.828 60 L CB 1.519 43.599 42.059 0.034 0.000 1.249 60 L HN 0.802 nan 8.230 nan 0.000 0.409 61 S N 1.949 117.384 115.700 -0.441 0.000 2.669 61 S HA 0.268 4.738 4.470 0.001 0.000 0.270 61 S C 1.281 175.649 174.600 -0.387 0.000 1.225 61 S CA 0.213 57.896 58.200 -0.861 0.000 0.991 61 S CB 1.125 63.297 63.200 -1.714 0.000 0.987 61 S HN 0.751 nan 8.310 nan 0.000 0.552 62 T N -1.488 112.885 114.554 -0.301 0.000 2.977 62 T HA 0.021 4.371 4.350 0.001 0.000 0.271 62 T C 0.862 175.478 174.700 -0.140 0.000 1.105 62 T CA 0.900 62.911 62.100 -0.148 0.000 1.116 62 T CB -0.517 68.300 68.868 -0.086 0.000 0.878 62 T HN 0.688 nan 8.240 nan 0.000 0.509 63 K N 0.785 121.070 120.400 -0.191 0.000 2.576 63 K HA 0.429 4.750 4.320 0.001 0.000 0.209 63 K C 1.205 177.741 176.600 -0.107 0.000 1.049 63 K CA 0.062 56.273 56.287 -0.127 0.000 1.140 63 K CB 0.246 32.678 32.500 -0.114 0.000 0.871 63 K HN 0.398 nan 8.250 nan 0.000 0.479 64 G N 2.062 110.794 108.800 -0.113 0.000 2.168 64 G HA2 -0.332 3.628 3.960 0.001 0.000 0.257 64 G HA3 -0.332 3.628 3.960 0.001 0.000 0.257 64 G C -0.176 174.701 174.900 -0.038 0.000 0.997 64 G CA 0.375 45.436 45.100 -0.065 0.000 0.708 64 G HN 0.499 nan 8.290 nan 0.000 0.520 65 E N 0.019 120.178 120.200 -0.069 0.000 2.283 65 E HA 0.556 4.906 4.350 0.001 0.000 0.278 65 E C 0.462 177.147 176.600 0.141 0.000 1.027 65 E CA -0.797 55.632 56.400 0.049 0.000 0.843 65 E CB 0.462 30.226 29.700 0.107 0.000 1.062 65 E HN 0.392 nan 8.360 nan 0.000 0.401 66 R N 4.290 124.892 120.500 0.170 0.000 2.387 66 R HA 0.559 4.899 4.340 0.001 0.000 0.314 66 R C -0.669 175.765 176.300 0.225 0.000 0.958 66 R CA -0.455 55.759 56.100 0.191 0.000 0.846 66 R CB 1.171 31.540 30.300 0.115 0.000 1.147 66 R HN 0.497 nan 8.270 nan 0.000 0.447 67 I N 1.155 121.895 120.570 0.283 0.000 2.802 67 I HA 0.341 4.511 4.170 0.001 0.000 0.298 67 I C -0.332 175.954 176.117 0.281 0.000 1.176 67 I CA -0.868 60.581 61.300 0.249 0.000 1.025 67 I CB 2.810 40.944 38.000 0.223 0.000 1.243 67 I HN 0.604 nan 8.210 nan 0.000 0.424 68 T N 1.511 116.192 114.554 0.212 0.000 2.887 68 T HA 0.768 5.119 4.350 0.001 0.000 0.288 68 T C -0.769 174.046 174.700 0.192 0.000 1.021 68 T CA -0.817 61.405 62.100 0.204 0.000 1.000 68 T CB 2.125 71.084 68.868 0.152 0.000 1.034 68 T HN 0.215 nan 8.240 nan 0.000 0.467 69 V N 1.722 121.753 119.914 0.195 0.000 2.409 69 V HA 0.750 4.870 4.120 0.001 0.000 0.291 69 V C 0.050 176.183 176.094 0.065 0.000 1.020 69 V CA -0.892 61.488 62.300 0.133 0.000 0.848 69 V CB 1.297 33.230 31.823 0.182 0.000 0.990 69 V HN 1.285 nan 8.190 nan 0.000 0.430 70 A N 5.320 128.123 122.820 -0.028 0.000 2.287 70 A HA 0.882 5.203 4.320 0.001 0.000 0.317 70 A C -0.546 176.745 177.584 -0.488 0.000 1.220 70 A CA -0.516 51.380 52.037 -0.235 0.000 0.835 70 A CB 1.329 20.106 19.000 -0.371 0.000 1.180 70 A HN 1.320 nan 8.150 nan 0.000 0.500 71 V N 0.324 119.931 119.914 -0.513 0.000 2.876 71 V HA 1.058 5.179 4.120 0.001 0.000 0.312 71 V C 0.078 175.676 176.094 -0.826 0.000 1.085 71 V CA 0.181 62.116 62.300 -0.608 0.000 0.945 71 V CB 1.269 32.974 31.823 -0.198 0.000 1.017 71 V HN 1.882 nan 8.190 nan 0.000 0.428 72 G N 1.355 109.522 108.800 -1.055 0.000 2.428 72 G HA2 0.576 4.537 3.960 0.001 0.000 0.304 72 G HA3 0.576 4.537 3.960 0.001 0.000 0.304 72 G C -1.908 172.715 174.900 -0.462 0.000 1.303 72 G CA -0.140 44.529 45.100 -0.717 0.000 0.825 72 G HN 1.309 nan 8.290 nan 0.000 0.484 73 V N 0.632 120.522 119.914 -0.041 0.000 2.483 73 V HA 0.589 4.710 4.120 0.001 0.000 0.297 73 V C -0.890 175.304 176.094 0.166 0.000 1.027 73 V CA -0.629 61.651 62.300 -0.033 0.000 0.855 73 V CB 1.369 32.864 31.823 -0.547 0.000 0.995 73 V HN 0.949 nan 8.190 nan 0.000 0.424 74 H N 3.832 122.986 119.070 0.140 0.000 2.505 74 H HA 0.538 5.094 4.556 0.001 0.000 0.338 74 H C 0.710 175.964 175.328 -0.123 0.000 1.057 74 H CA 0.866 56.893 56.048 -0.035 0.000 1.202 74 H CB 1.156 30.814 29.762 -0.173 0.000 1.466 74 H HN 0.979 nan 8.280 nan 0.000 0.499 75 N N 3.310 121.587 118.700 -0.704 0.000 2.716 75 N HA -0.302 4.438 4.740 0.001 0.000 0.250 75 N C 0.329 175.742 175.510 -0.160 0.000 1.033 75 N CA 1.402 54.163 53.050 -0.482 0.000 0.727 75 N CB -2.872 35.458 38.487 -0.262 0.000 0.950 75 N HN 0.938 nan 8.380 nan 0.000 0.541 76 Y N -4.119 116.111 120.300 -0.117 0.000 4.841 76 Y HA -0.242 4.308 4.550 0.001 0.000 0.242 76 Y C 0.589 176.492 175.900 0.005 0.000 1.002 76 Y CA 1.439 59.511 58.100 -0.047 0.000 2.011 76 Y CB -1.661 36.840 38.460 0.069 0.000 1.554 76 Y HN 0.822 nan 8.280 nan 0.000 0.618 77 K N 1.199 121.634 120.400 0.058 0.000 2.397 77 K HA 0.564 4.885 4.320 0.001 0.000 0.253 77 K C -0.092 176.521 176.600 0.023 0.000 0.932 77 K CA -1.309 55.016 56.287 0.064 0.000 0.795 77 K CB 1.605 34.152 32.500 0.078 0.000 1.159 77 K HN 0.074 nan 8.250 nan 0.000 0.424 78 R N 2.000 122.452 120.500 -0.081 0.000 2.811 78 R HA 0.177 4.518 4.340 0.001 0.000 0.265 78 R C -0.325 175.923 176.300 -0.086 0.000 1.026 78 R CA -0.112 55.865 56.100 -0.204 0.000 1.142 78 R CB 0.190 30.115 30.300 -0.625 0.000 1.027 78 R HN 0.703 nan 8.270 nan 0.000 0.465 79 W N -0.463 120.728 121.300 -0.181 0.000 3.075 79 W HA 0.597 5.258 4.660 0.001 0.000 0.334 79 W C -1.446 175.076 176.519 0.006 0.000 1.243 79 W CA -1.422 55.854 57.345 -0.115 0.000 1.170 79 W CB 0.540 29.915 29.460 -0.142 0.000 1.452 79 W HN 1.055 nan 8.180 nan 0.000 0.572 80 C N 0.612 120.024 119.300 0.187 0.000 3.318 80 C HA 0.846 5.306 4.460 0.001 0.000 0.322 80 C C -1.365 173.662 174.990 0.063 0.000 1.398 80 C CA -0.395 58.615 59.018 -0.014 0.000 1.339 80 C CB 1.685 29.507 27.740 0.137 0.000 1.668 80 C HN 0.856 nan 8.230 nan 0.000 0.462 81 D N -0.913 119.472 120.400 -0.025 0.000 2.683 81 D HA 0.679 5.320 4.640 0.001 0.000 0.246 81 D C -1.762 174.587 176.300 0.081 0.000 1.238 81 D CA -0.217 53.723 54.000 -0.100 0.000 0.759 81 D CB 2.272 43.121 40.800 0.082 0.000 1.349 81 D HN 0.824 nan 8.370 nan 0.000 0.426 82 V N 1.635 121.664 119.914 0.192 0.000 2.623 82 V HA 0.588 4.709 4.120 0.001 0.000 0.304 82 V C -0.558 175.677 176.094 0.235 0.000 1.054 82 V CA -0.748 61.701 62.300 0.249 0.000 0.882 82 V CB 1.783 33.758 31.823 0.254 0.000 1.002 82 V HN 0.504 nan 8.190 nan 0.000 0.424 83 V N 3.720 123.732 119.914 0.163 0.000 2.495 83 V HA 0.737 4.858 4.120 0.001 0.000 0.298 83 V C 0.380 176.544 176.094 0.116 0.000 1.031 83 V CA -0.299 62.076 62.300 0.126 0.000 0.871 83 V CB 2.010 33.888 31.823 0.091 0.000 0.988 83 V HN 1.038 nan 8.190 nan 0.000 0.432 84 T N 0.088 114.702 114.554 0.101 0.000 2.919 84 T HA 0.673 5.024 4.350 0.001 0.000 0.282 84 T C 0.841 175.594 174.700 0.088 0.000 1.020 84 T CA -0.027 62.133 62.100 0.100 0.000 0.994 84 T CB 1.528 70.447 68.868 0.085 0.000 1.180 84 T HN 2.001 nan 8.240 nan 0.000 0.566 85 G N 0.692 109.548 108.800 0.094 0.000 2.366 85 G HA2 -0.177 3.783 3.960 0.001 0.000 0.299 85 G HA3 -0.177 3.783 3.960 0.001 0.000 0.299 85 G C -0.104 174.836 174.900 0.066 0.000 1.020 85 G CA 0.375 45.520 45.100 0.076 0.000 1.026 85 G HN 0.877 nan 8.290 nan 0.000 0.512 86 L N -0.374 120.895 121.223 0.078 0.000 2.371 86 L HA 0.620 4.960 4.340 0.001 0.000 0.272 86 L C 1.193 178.095 176.870 0.053 0.000 1.124 86 L CA -0.185 54.694 54.840 0.064 0.000 0.816 86 L CB 0.485 42.590 42.059 0.077 0.000 1.129 86 L HN 0.410 nan 8.230 nan 0.000 0.448 87 K N 3.337 123.761 120.400 0.040 0.000 2.219 87 K HA 0.235 4.555 4.320 0.001 0.000 0.258 87 K C -1.948 174.672 176.600 0.033 0.000 1.008 87 K CA -1.150 55.156 56.287 0.032 0.000 0.928 87 K CB -0.621 31.894 32.500 0.025 0.000 0.983 87 K HN 0.442 nan 8.250 nan 0.000 0.484 88 P HA -0.163 nan 4.420 nan 0.000 0.221 88 P C 0.403 177.717 177.300 0.023 0.000 1.145 88 P CA 1.381 64.495 63.100 0.024 0.000 0.795 88 P CB 0.344 32.054 31.700 0.017 0.000 0.775 89 D N -1.432 118.981 120.400 0.023 0.000 2.349 89 D HA -0.031 4.609 4.640 0.001 0.000 0.214 89 D C 0.228 176.544 176.300 0.027 0.000 1.063 89 D CA 0.198 54.211 54.000 0.023 0.000 0.847 89 D CB -0.452 40.360 40.800 0.020 0.000 0.933 89 D HN 0.164 nan 8.370 nan 0.000 0.513 90 E N 1.656 121.874 120.200 0.030 0.000 1.932 90 E HA 0.134 4.484 4.350 0.001 0.000 0.259 90 E C 0.138 176.762 176.600 0.040 0.000 1.099 90 E CA -0.229 56.191 56.400 0.033 0.000 0.970 90 E CB 0.462 30.182 29.700 0.032 0.000 1.143 90 E HN 0.308 nan 8.360 nan 0.000 0.441 91 T N -2.039 112.539 114.554 0.039 0.000 2.824 91 T HA 0.353 4.704 4.350 0.001 0.000 0.277 91 T C 1.422 176.154 174.700 0.053 0.000 0.975 91 T CA -0.275 61.849 62.100 0.040 0.000 0.966 91 T CB 1.629 70.517 68.868 0.034 0.000 1.054 91 T HN 0.207 nan 8.240 nan 0.000 0.533 92 A N 0.352 123.201 122.820 0.049 0.000 1.972 92 A HA 0.022 4.342 4.320 0.001 0.000 0.219 92 A C 2.208 179.851 177.584 0.099 0.000 1.169 92 A CA 1.556 53.635 52.037 0.070 0.000 0.635 92 A CB -1.101 17.922 19.000 0.038 0.000 0.810 92 A HN 0.928 nan 8.150 nan 0.000 0.446 93 L N -0.600 120.677 121.223 0.089 0.000 2.201 93 L HA -0.089 4.251 4.340 0.001 0.000 0.212 93 L C 2.105 179.042 176.870 0.112 0.000 1.105 93 L CA 1.236 56.145 54.840 0.115 0.000 0.775 93 L CB -0.031 42.083 42.059 0.093 0.000 0.913 93 L HN 0.171 nan 8.230 nan 0.000 0.440 94 V N -0.321 119.641 119.914 0.080 0.000 2.446 94 V HA -0.161 3.959 4.120 0.001 0.000 0.244 94 V C 2.356 178.478 176.094 0.047 0.000 1.039 94 V CA 1.024 63.361 62.300 0.061 0.000 1.045 94 V CB -0.117 31.732 31.823 0.043 0.000 0.681 94 V HN 0.284 nan 8.190 nan 0.000 0.459 95 I N 0.624 121.230 120.570 0.059 0.000 2.163 95 I HA -0.164 4.006 4.170 0.001 0.000 0.240 95 I C 2.437 178.619 176.117 0.109 0.000 1.081 95 I CA 1.429 62.763 61.300 0.055 0.000 1.353 95 I CB -1.620 36.441 38.000 0.101 0.000 1.054 95 I HN 0.354 nan 8.210 nan 0.000 0.407 96 N N 1.463 120.265 118.700 0.171 0.000 2.091 96 N HA -0.175 4.566 4.740 0.001 0.000 0.193 96 N C -0.918 174.585 175.510 -0.011 0.000 1.021 96 N CA 1.904 55.069 53.050 0.192 0.000 0.862 96 N CB -1.117 37.479 38.487 0.181 0.000 1.018 96 N HN 0.190 nan 8.380 nan 0.000 0.429 97 P HA -0.006 nan 4.420 nan 0.000 0.226 97 P C 0.849 178.012 177.300 -0.229 0.000 1.153 97 P CA 0.920 63.804 63.100 -0.361 0.000 0.777 97 P CB -0.044 31.686 31.700 0.050 0.000 0.794 98 Q N -1.954 117.742 119.800 -0.174 0.000 2.436 98 Q HA -0.103 4.238 4.340 0.001 0.000 0.209 98 Q C 0.741 176.479 176.000 -0.436 0.000 0.965 98 Q CA 0.970 56.608 55.803 -0.274 0.000 0.910 98 Q CB -0.364 28.181 28.738 -0.322 0.000 0.980 98 Q HN 0.453 nan 8.270 nan 0.000 0.491 99 Y N -1.425 118.615 120.300 -0.433 0.000 2.466 99 Y HA 0.096 4.647 4.550 0.001 0.000 0.272 99 Y C -0.193 175.072 175.900 -1.058 0.000 1.169 99 Y CA -0.022 57.636 58.100 -0.737 0.000 1.285 99 Y CB 0.382 38.316 38.460 -0.876 0.000 1.078 99 Y HN -0.009 nan 8.280 nan 0.000 0.523 100 Y N -0.677 119.439 120.300 -0.308 0.000 2.545 100 Y HA 0.304 4.855 4.550 0.001 0.000 0.348 100 Y C 0.251 176.136 175.900 -0.025 0.000 1.002 100 Y CA -2.334 55.645 58.100 -0.201 0.000 1.039 100 Y CB 1.050 39.239 38.460 -0.451 0.000 1.271 100 Y HN -0.055 nan 8.280 nan 0.000 0.467 101 N N 2.622 121.491 118.700 0.282 0.000 2.725 101 N HA -0.251 4.490 4.740 0.001 0.000 0.251 101 N C -1.129 174.446 175.510 0.108 0.000 1.031 101 N CA 1.049 54.237 53.050 0.231 0.000 0.720 101 N CB -1.319 37.347 38.487 0.299 0.000 0.930 101 N HN 0.848 nan 8.380 nan 0.000 0.543 102 N N -2.232 116.494 118.700 0.044 0.000 2.642 102 N HA -0.175 4.565 4.740 0.001 0.000 0.269 102 N C 1.005 176.506 175.510 -0.014 0.000 1.073 102 N CA 1.142 54.192 53.050 0.001 0.000 0.748 102 N CB -1.309 37.190 38.487 0.019 0.000 0.894 102 N HN 0.715 nan 8.380 nan 0.000 0.548 103 G N -1.061 107.700 108.800 -0.065 0.000 3.088 103 G HA2 0.418 4.378 3.960 0.001 0.000 0.217 103 G HA3 0.418 4.378 3.960 0.001 0.000 0.217 103 G C 1.204 176.033 174.900 -0.118 0.000 1.159 103 G CA 0.769 45.821 45.100 -0.081 0.000 0.760 103 G HN 1.019 nan 8.290 nan 0.000 0.550 104 G N 0.238 108.970 108.800 -0.114 0.000 2.316 104 G HA2 -0.203 3.758 3.960 0.001 0.000 0.203 104 G HA3 -0.203 3.758 3.960 0.001 0.000 0.203 104 G C 1.088 175.917 174.900 -0.120 0.000 0.999 104 G CA 0.135 45.186 45.100 -0.082 0.000 0.649 104 G HN 0.465 nan 8.290 nan 0.000 0.489 105 R N 0.325 120.609 120.500 -0.361 0.000 2.476 105 R HA 0.285 4.625 4.340 0.001 0.000 0.276 105 R C 1.224 177.168 176.300 -0.593 0.000 0.941 105 R CA 0.385 56.102 56.100 -0.639 0.000 1.088 105 R CB 0.196 29.802 30.300 -1.157 0.000 1.216 105 R HN 0.279 nan 8.270 nan 0.000 0.533 106 D N 1.147 121.315 120.400 -0.386 0.000 2.133 106 D HA -0.263 4.377 4.640 0.001 0.000 0.192 106 D C 1.569 177.636 176.300 -0.390 0.000 1.001 106 D CA 1.901 55.669 54.000 -0.388 0.000 0.844 106 D CB -0.222 40.446 40.800 -0.220 0.000 0.944 106 D HN 0.465 nan 8.370 nan 0.000 0.447 107 Y N -0.879 119.247 120.300 -0.290 0.000 2.333 107 Y HA -0.032 4.518 4.550 0.001 0.000 0.290 107 Y C 2.221 177.960 175.900 -0.268 0.000 1.144 107 Y CA 0.931 58.878 58.100 -0.255 0.000 1.228 107 Y CB -0.875 37.480 38.460 -0.175 0.000 0.985 107 Y HN 0.025 nan 8.280 nan 0.000 0.542 108 V N 2.137 121.503 119.914 -0.913 0.000 2.358 108 V HA -0.212 3.908 4.120 0.001 0.000 0.246 108 V C 2.657 178.452 176.094 -0.499 0.000 1.047 108 V CA 2.593 64.496 62.300 -0.662 0.000 1.035 108 V CB -0.839 30.614 31.823 -0.617 0.000 0.658 108 V HN 0.476 nan 8.190 nan 0.000 0.452 109 R N -0.054 119.983 120.500 -0.772 0.000 2.073 109 R HA -0.189 4.151 4.340 0.001 0.000 0.234 109 R C 2.167 177.815 176.300 -1.087 0.000 1.134 109 R CA 1.974 57.214 56.100 -1.435 0.000 0.952 109 R CB -0.356 28.752 30.300 -1.987 0.000 0.850 109 R HN 0.733 nan 8.270 nan 0.000 0.433 110 E N 0.433 120.088 120.200 -0.907 0.000 2.265 110 E HA -0.175 4.176 4.350 0.001 0.000 0.196 110 E C 1.793 178.166 176.600 -0.380 0.000 0.996 110 E CA 1.104 57.014 56.400 -0.818 0.000 0.832 110 E CB 0.054 29.445 29.700 -0.516 0.000 0.756 110 E HN 0.410 nan 8.360 nan 0.000 0.491 111 K N 0.558 120.796 120.400 -0.270 0.000 2.209 111 K HA -0.142 4.179 4.320 0.001 0.000 0.204 111 K C 0.304 176.874 176.600 -0.050 0.000 1.048 111 K CA 0.703 56.925 56.287 -0.109 0.000 0.940 111 K CB -0.056 32.402 32.500 -0.071 0.000 0.729 111 K HN 0.111 nan 8.250 nan 0.000 0.451 112 Q N 0.478 120.249 119.800 -0.048 0.000 2.463 112 Q HA -0.168 4.172 4.340 0.001 0.000 0.299 112 Q C -0.977 175.063 176.000 0.066 0.000 1.353 112 Q CA 0.098 55.948 55.803 0.077 0.000 0.828 112 Q CB -1.968 26.811 28.738 0.068 0.000 1.157 112 Q HN 0.340 nan 8.270 nan 0.000 0.436 113 L N -0.490 120.790 121.223 0.095 0.000 2.453 113 L HA 0.223 4.564 4.340 0.001 0.000 0.272 113 L C 1.356 178.269 176.870 0.071 0.000 1.182 113 L CA 0.577 55.473 54.840 0.093 0.000 0.858 113 L CB 0.486 42.625 42.059 0.134 0.000 1.120 113 L HN 0.391 nan 8.230 nan 0.000 0.474 114 A N 1.947 124.801 122.820 0.056 0.000 2.267 114 A HA 0.438 4.758 4.320 0.001 0.000 0.213 114 A C 0.727 178.502 177.584 0.317 0.000 1.192 114 A CA 0.949 53.017 52.037 0.051 0.000 0.851 114 A CB -0.046 18.956 19.000 0.003 0.000 0.881 114 A HN 0.820 nan 8.150 nan 0.000 0.494 115 E N -1.187 119.154 120.200 0.234 0.000 2.363 115 E HA 0.586 4.937 4.350 0.001 0.000 0.281 115 E C -1.618 175.120 176.600 0.229 0.000 0.953 115 E CA -0.540 55.979 56.400 0.198 0.000 0.778 115 E CB 0.745 30.513 29.700 0.113 0.000 1.220 115 E HN 0.986 nan 8.360 nan 0.000 0.431 116 Y N 0.692 121.012 120.300 0.034 0.000 2.521 116 Y HA 0.625 5.175 4.550 0.001 0.000 0.332 116 Y C -0.838 175.044 175.900 -0.030 0.000 1.121 116 Y CA -0.278 57.831 58.100 0.014 0.000 1.037 116 Y CB 2.179 40.660 38.460 0.036 0.000 1.330 116 Y HN 1.136 nan 8.280 nan 0.000 0.452 117 S N 4.612 119.793 115.700 -0.866 0.000 2.546 117 S HA 0.892 5.362 4.470 0.001 0.000 0.274 117 S C -2.134 171.986 174.600 -0.799 0.000 1.121 117 S CA -0.624 57.181 58.200 -0.658 0.000 0.887 117 S CB 1.624 64.622 63.200 -0.336 0.000 1.094 117 S HN 1.224 nan 8.310 nan 0.000 0.474 118 V N 1.022 120.647 119.914 -0.481 0.000 3.147 118 V HA 0.790 4.910 4.120 0.001 0.000 0.306 118 V C -1.384 174.617 176.094 -0.156 0.000 1.209 118 V CA -0.250 61.878 62.300 -0.286 0.000 1.023 118 V CB 2.471 34.202 31.823 -0.154 0.000 1.059 118 V HN 1.158 nan 8.190 nan 0.000 0.435 119 T N 3.612 118.115 114.554 -0.086 0.000 2.809 119 T HA 0.484 4.834 4.350 0.001 0.000 0.284 119 T C -0.073 174.624 174.700 -0.005 0.000 0.992 119 T CA 0.075 62.148 62.100 -0.045 0.000 0.957 119 T CB 1.198 70.044 68.868 -0.037 0.000 0.942 119 T HN 1.141 nan 8.240 nan 0.000 0.439 120 S N 2.415 118.127 115.700 0.019 0.000 2.587 120 S HA 0.362 4.832 4.470 0.001 0.000 0.260 120 S C 1.847 176.470 174.600 0.039 0.000 1.353 120 S CA -0.184 58.043 58.200 0.044 0.000 0.995 120 S CB 0.387 63.634 63.200 0.078 0.000 0.912 120 S HN 0.800 nan 8.310 nan 0.000 0.568 121 A N 0.780 123.626 122.820 0.043 0.000 2.125 121 A HA 0.071 4.392 4.320 0.001 0.000 0.219 121 A C 1.817 179.423 177.584 0.035 0.000 1.156 121 A CA 1.208 53.266 52.037 0.034 0.000 0.671 121 A CB -1.051 17.970 19.000 0.034 0.000 0.794 121 A HN 1.084 nan 8.150 nan 0.000 0.459 122 I N -5.457 115.140 120.570 0.046 0.000 3.891 122 I HA 0.519 4.689 4.170 0.001 0.000 0.331 122 I C 1.015 177.161 176.117 0.048 0.000 1.406 122 I CA 0.505 61.831 61.300 0.045 0.000 1.139 122 I CB -0.132 37.898 38.000 0.050 0.000 1.056 122 I HN 0.269 nan 8.210 nan 0.000 0.399 123 G N 1.265 110.091 108.800 0.043 0.000 2.175 123 G HA2 -0.238 3.723 3.960 0.001 0.000 0.244 123 G HA3 -0.238 3.723 3.960 0.001 0.000 0.244 123 G C 0.233 175.164 174.900 0.051 0.000 0.982 123 G CA 0.223 45.347 45.100 0.040 0.000 0.641 123 G HN 0.438 nan 8.290 nan 0.000 0.527 124 T N 1.414 116.015 114.554 0.078 0.000 2.737 124 T HA 0.449 4.799 4.350 0.001 0.000 0.296 124 T C 0.289 175.010 174.700 0.035 0.000 0.922 124 T CA 0.244 62.406 62.100 0.102 0.000 1.079 124 T CB 1.448 70.441 68.868 0.208 0.000 0.892 124 T HN 0.492 nan 8.240 nan 0.000 0.514 125 K N 3.527 123.928 120.400 0.000 0.000 2.227 125 K HA 0.479 4.799 4.320 0.001 0.000 0.280 125 K C -1.029 175.475 176.600 -0.160 0.000 1.041 125 K CA -0.549 55.693 56.287 -0.075 0.000 0.905 125 K CB 0.562 33.017 32.500 -0.074 0.000 1.068 125 K HN 0.322 nan 8.250 nan 0.000 0.470 126 V N 4.238 124.004 119.914 -0.245 0.000 2.540 126 V HA 0.371 4.492 4.120 0.001 0.000 0.302 126 V C -0.702 175.170 176.094 -0.370 0.000 1.035 126 V CA -0.820 61.215 62.300 -0.442 0.000 0.873 126 V CB 1.551 33.088 31.823 -0.476 0.000 0.992 126 V HN 0.880 nan 8.190 nan 0.000 0.428 127 E N 2.793 122.759 120.200 -0.391 0.000 2.336 127 E HA 0.805 5.156 4.350 0.001 0.000 0.267 127 E C -1.671 174.781 176.600 -0.247 0.000 0.906 127 E CA -0.921 55.312 56.400 -0.278 0.000 0.781 127 E CB 3.048 32.616 29.700 -0.220 0.000 1.261 127 E HN 0.388 nan 8.360 nan 0.000 0.436 128 V N 1.284 121.116 119.914 -0.138 0.000 2.524 128 V HA 0.638 4.759 4.120 0.001 0.000 0.297 128 V C -0.533 175.527 176.094 -0.056 0.000 1.035 128 V CA -0.768 61.465 62.300 -0.112 0.000 0.867 128 V CB 1.356 33.154 31.823 -0.043 0.000 1.004 128 V HN 0.615 nan 8.190 nan 0.000 0.426 129 V N 4.442 124.295 119.914 -0.101 0.000 2.623 129 V HA 0.723 4.844 4.120 0.001 0.000 0.304 129 V C -1.219 174.841 176.094 -0.056 0.000 1.054 129 V CA -0.983 61.305 62.300 -0.021 0.000 0.882 129 V CB 1.691 33.492 31.823 -0.036 0.000 1.002 129 V HN 0.709 nan 8.190 nan 0.000 0.424 130 Y N 3.828 124.131 120.300 0.006 0.000 2.480 130 Y HA 0.324 4.874 4.550 0.001 0.000 0.341 130 Y C 1.888 177.796 175.900 0.013 0.000 1.031 130 Y CA 0.862 58.971 58.100 0.015 0.000 1.295 130 Y CB 1.609 40.083 38.460 0.023 0.000 1.162 130 Y HN 0.807 nan 8.280 nan 0.000 0.523 131 T N -1.339 113.275 114.554 0.100 0.000 3.088 131 T HA 0.125 4.476 4.350 0.001 0.000 0.259 131 T C 0.201 174.958 174.700 0.095 0.000 1.122 131 T CA 0.273 62.416 62.100 0.070 0.000 1.095 131 T CB -0.119 68.770 68.868 0.034 0.000 0.930 131 T HN 0.246 nan 8.240 nan 0.000 0.508 132 V N 1.293 121.296 119.914 0.148 0.000 2.595 132 V HA 0.667 4.787 4.120 0.001 0.000 0.269 132 V C 0.535 176.747 176.094 0.197 0.000 0.982 132 V CA -0.621 61.758 62.300 0.133 0.000 0.873 132 V CB 0.773 32.659 31.823 0.105 0.000 1.051 132 V HN 0.402 nan 8.190 nan 0.000 0.466 133 A N 2.498 125.404 122.820 0.143 0.000 2.307 133 A HA 0.687 5.007 4.320 0.001 0.000 0.218 133 A C 0.839 178.435 177.584 0.019 0.000 1.228 133 A CA 0.929 52.999 52.037 0.055 0.000 0.857 133 A CB -0.001 19.009 19.000 0.017 0.000 0.897 133 A HN 0.959 nan 8.150 nan 0.000 0.495 134 E N -1.333 118.903 120.200 0.059 0.000 2.312 134 E HA 0.634 4.984 4.350 0.001 0.000 0.267 134 E C 0.284 176.921 176.600 0.061 0.000 0.894 134 E CA -0.190 56.245 56.400 0.058 0.000 0.773 134 E CB 0.836 30.562 29.700 0.043 0.000 1.241 134 E HN 1.988 nan 8.360 nan 0.000 0.432 135 G N -0.990 107.843 108.800 0.056 0.000 2.548 135 G HA2 0.253 4.214 3.960 0.001 0.000 0.208 135 G HA3 0.253 4.214 3.960 0.001 0.000 0.208 135 G C 0.708 175.556 174.900 -0.087 0.000 1.308 135 G CA 0.795 45.890 45.100 -0.008 0.000 0.924 135 G HN 1.763 nan 8.290 nan 0.000 0.540 136 N N -0.623 117.953 118.700 -0.207 0.000 2.282 136 N HA 0.228 4.969 4.740 0.001 0.000 0.185 136 N C 0.909 176.336 175.510 -0.138 0.000 1.099 136 N CA 1.122 53.923 53.050 -0.415 0.000 0.878 136 N CB 0.006 38.230 38.487 -0.439 0.000 0.993 136 N HN 0.774 nan 8.380 nan 0.000 0.481 137 N N 0.691 119.365 118.700 -0.044 0.000 3.114 137 N HA 0.381 5.122 4.740 0.001 0.000 0.289 137 N C -1.057 174.492 175.510 0.064 0.000 1.519 137 N CA -0.337 52.721 53.050 0.012 0.000 1.026 137 N CB 0.836 39.324 38.487 0.000 0.000 1.306 137 N HN 0.330 nan 8.380 nan 0.000 0.495 138 L N 0.767 122.061 121.223 0.118 0.000 2.467 138 L HA 0.220 4.561 4.340 0.001 0.000 0.270 138 L C 0.525 177.493 176.870 0.162 0.000 1.205 138 L CA 0.334 55.288 54.840 0.189 0.000 0.828 138 L CB 0.442 42.675 42.059 0.290 0.000 1.101 138 L HN 0.305 nan 8.230 nan 0.000 0.479 139 E N 1.004 121.310 120.200 0.176 0.000 2.331 139 E HA 0.770 5.121 4.350 0.001 0.000 0.275 139 E C -1.332 175.262 176.600 -0.012 0.000 0.895 139 E CA -0.813 55.633 56.400 0.077 0.000 0.753 139 E CB 2.460 32.201 29.700 0.069 0.000 1.216 139 E HN 0.643 nan 8.360 nan 0.000 0.434 140 A N 2.582 125.320 122.820 -0.137 0.000 2.587 140 A HA 0.642 4.963 4.320 0.001 0.000 0.293 140 A C -1.406 176.105 177.584 -0.121 0.000 1.087 140 A CA -0.904 50.959 52.037 -0.290 0.000 0.692 140 A CB 1.509 20.005 19.000 -0.840 0.000 1.291 140 A HN 0.511 nan 8.150 nan 0.000 0.407 141 N N -0.140 118.498 118.700 -0.104 0.000 2.361 141 N HA 0.581 5.322 4.740 0.001 0.000 0.302 141 N C -1.289 174.184 175.510 -0.063 0.000 1.074 141 N CA -0.306 52.749 53.050 0.007 0.000 0.850 141 N CB 2.034 40.511 38.487 -0.016 0.000 1.228 141 N HN 0.334 nan 8.380 nan 0.000 0.491 142 V N 2.943 122.849 119.914 -0.013 0.000 2.357 142 V HA 0.458 4.578 4.120 0.001 0.000 0.284 142 V C -0.308 175.662 176.094 -0.206 0.000 1.018 142 V CA -0.636 61.554 62.300 -0.184 0.000 0.841 142 V CB 0.809 32.512 31.823 -0.199 0.000 0.991 142 V HN 0.448 nan 8.190 nan 0.000 0.437 143 I N 5.643 126.017 120.570 -0.328 0.000 2.362 143 I HA 0.482 4.652 4.170 0.001 0.000 0.289 143 I C -0.473 175.376 176.117 -0.448 0.000 0.994 143 I CA -0.021 61.131 61.300 -0.247 0.000 1.158 143 I CB 1.237 39.140 38.000 -0.162 0.000 1.315 143 I HN 0.325 nan 8.210 nan 0.000 0.451 144 F N 4.721 124.560 119.950 -0.184 0.000 2.404 144 F HA 0.717 5.245 4.527 0.001 0.000 0.339 144 F C 0.751 176.489 175.800 -0.105 0.000 1.105 144 F CA -0.024 57.835 58.000 -0.235 0.000 1.087 144 F CB 1.647 40.449 39.000 -0.330 0.000 1.143 144 F HN 0.588 nan 8.300 nan 0.000 0.491 145 S N 0.000 115.744 115.700 0.074 0.000 2.498 145 S HA 0.000 4.471 4.470 0.001 0.000 0.327 145 S CA 0.000 58.234 58.200 0.057 0.000 1.107 145 S CB 0.000 63.202 63.200 0.004 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517