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 2v9u_1_E DATA FIRST_RESID 1 DATA SEQUENCE GLDNELSLVD GQDRTLTVQQ WDTFLNGVFP LDRNRLTREW FHSGRAKYIV DATA SEQUENCE AGPGADEFEG TLELGYQIGX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XGPGIQEVAT FSVDVSGAEG GVAVSNAHGT DATA SEQUENCE VTGAAGGVLL RPFARLIAST GDSVTTYGEP WNMN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.654 174.900 -0.409 0.000 0.946 1 G CA 0.000 45.137 45.100 0.061 0.000 0.502 2 L N 2.559 123.121 121.223 -1.102 0.000 2.385 2 L HA 0.412 4.752 4.340 0.000 0.000 0.281 2 L C 0.639 177.153 176.870 -0.594 0.000 1.106 2 L CA 0.103 54.065 54.840 -1.463 0.000 0.856 2 L CB 0.198 41.527 42.059 -1.217 0.000 1.186 2 L HN 0.502 nan 8.230 nan 0.000 0.453 3 D N 3.161 123.323 120.400 -0.397 0.000 2.202 3 D HA 0.035 4.675 4.640 0.000 0.000 0.214 3 D C -0.056 176.182 176.300 -0.104 0.000 0.967 3 D CA 0.958 54.876 54.000 -0.137 0.000 0.871 3 D CB 0.122 40.933 40.800 0.018 0.000 1.020 3 D HN 0.734 nan 8.370 nan 0.000 0.474 4 N N -0.146 118.499 118.700 -0.092 0.000 2.934 4 N HA 0.401 5.141 4.740 0.000 0.000 0.253 4 N C -1.453 174.046 175.510 -0.017 0.000 1.466 4 N CA -0.873 52.155 53.050 -0.035 0.000 0.858 4 N CB 1.943 40.451 38.487 0.034 0.000 1.459 4 N HN 0.022 nan 8.380 nan 0.000 0.532 5 E N -0.368 119.843 120.200 0.019 0.000 2.401 5 E HA 0.565 4.915 4.350 0.000 0.000 0.280 5 E C -1.861 174.772 176.600 0.056 0.000 1.039 5 E CA -1.054 55.376 56.400 0.051 0.000 0.814 5 E CB 1.621 31.351 29.700 0.051 0.000 1.275 5 E HN 0.505 nan 8.360 nan 0.000 0.448 6 L N 0.869 122.131 121.223 0.065 0.000 2.465 6 L HA 0.588 4.928 4.340 0.000 0.000 0.257 6 L C -1.345 175.559 176.870 0.057 0.000 0.988 6 L CA -0.750 54.126 54.840 0.060 0.000 0.827 6 L CB 2.647 44.748 42.059 0.069 0.000 1.397 6 L HN 0.754 nan 8.230 nan 0.000 0.410 7 S N 2.387 118.116 115.700 0.048 0.000 2.513 7 S HA 0.728 5.198 4.470 0.000 0.000 0.299 7 S C -1.212 173.413 174.600 0.042 0.000 1.087 7 S CA -0.432 57.794 58.200 0.042 0.000 1.012 7 S CB 2.215 65.435 63.200 0.034 0.000 1.044 7 S HN 0.416 nan 8.310 nan 0.000 0.485 8 L N 3.368 124.616 121.223 0.042 0.000 2.385 8 L HA 0.661 5.001 4.340 0.000 0.000 0.273 8 L C -1.209 175.685 176.870 0.041 0.000 0.990 8 L CA -0.556 54.310 54.840 0.043 0.000 0.821 8 L CB 1.655 43.745 42.059 0.050 0.000 1.279 8 L HN 0.433 nan 8.230 nan 0.000 0.412 9 V N 4.849 124.785 119.914 0.036 0.000 2.405 9 V HA 0.223 4.343 4.120 0.000 0.000 0.264 9 V C -0.037 176.082 176.094 0.042 0.000 1.048 9 V CA -0.485 61.836 62.300 0.036 0.000 0.966 9 V CB 0.401 32.241 31.823 0.029 0.000 1.015 9 V HN 0.901 nan 8.190 nan 0.000 0.477 10 D N 4.347 124.779 120.400 0.053 0.000 2.447 10 D HA 0.224 4.864 4.640 0.000 0.000 0.265 10 D C 1.458 177.789 176.300 0.052 0.000 1.250 10 D CA -0.029 54.008 54.000 0.062 0.000 1.046 10 D CB 0.964 41.819 40.800 0.091 0.000 1.095 10 D HN 0.380 nan 8.370 nan 0.000 0.555 11 G N -1.583 107.247 108.800 0.051 0.000 2.679 11 G HA2 -0.139 3.822 3.960 0.000 0.000 0.212 11 G HA3 -0.139 3.822 3.960 0.000 0.000 0.212 11 G C 0.763 175.686 174.900 0.039 0.000 1.137 11 G CA 0.488 45.611 45.100 0.039 0.000 0.787 11 G HN 0.640 nan 8.290 nan 0.000 0.534 12 Q N -0.157 119.673 119.800 0.050 0.000 2.186 12 Q HA 0.259 4.599 4.340 0.000 0.000 0.241 12 Q C -0.479 175.550 176.000 0.048 0.000 0.849 12 Q CA -0.339 55.492 55.803 0.047 0.000 1.053 12 Q CB 0.248 29.017 28.738 0.051 0.000 1.146 12 Q HN 0.076 nan 8.270 nan 0.000 0.475 13 D N 1.463 121.889 120.400 0.044 0.000 2.723 13 D HA -0.154 4.486 4.640 0.000 0.000 0.236 13 D C -0.934 175.392 176.300 0.044 0.000 1.138 13 D CA 0.842 54.866 54.000 0.039 0.000 0.676 13 D CB -0.702 40.116 40.800 0.031 0.000 1.069 13 D HN 0.520 nan 8.370 nan 0.000 0.430 14 R N -0.130 120.405 120.500 0.057 0.000 2.338 14 R HA 0.449 4.789 4.340 0.000 0.000 0.317 14 R C 0.011 176.338 176.300 0.044 0.000 0.968 14 R CA -0.551 55.585 56.100 0.059 0.000 0.849 14 R CB 1.161 31.520 30.300 0.099 0.000 1.128 14 R HN -0.131 nan 8.270 nan 0.000 0.448 15 T N 4.898 119.467 114.554 0.024 0.000 2.782 15 T HA 0.233 4.583 4.350 0.000 0.000 0.298 15 T C 0.335 175.036 174.700 0.001 0.000 0.944 15 T CA -0.321 61.789 62.100 0.017 0.000 1.001 15 T CB -0.020 68.855 68.868 0.011 0.000 0.932 15 T HN 0.221 nan 8.240 nan 0.000 0.524 16 L N 3.522 124.753 121.223 0.013 0.000 2.292 16 L HA 0.488 4.828 4.340 0.000 0.000 0.284 16 L C 0.579 177.461 176.870 0.019 0.000 1.065 16 L CA -0.530 54.309 54.840 -0.001 0.000 0.806 16 L CB 1.073 43.150 42.059 0.029 0.000 1.175 16 L HN 0.522 nan 8.230 nan 0.000 0.431 17 T N 2.188 116.753 114.554 0.018 0.000 2.893 17 T HA 0.579 4.929 4.350 0.000 0.000 0.291 17 T C -0.992 173.761 174.700 0.088 0.000 1.028 17 T CA -0.499 61.629 62.100 0.047 0.000 0.995 17 T CB 2.633 71.521 68.868 0.034 0.000 1.051 17 T HN 0.317 nan 8.240 nan 0.000 0.470 18 V N 2.374 122.351 119.914 0.105 0.000 2.760 18 V HA 0.582 4.702 4.120 0.000 0.000 0.309 18 V C -1.747 174.442 176.094 0.160 0.000 1.077 18 V CA -0.545 61.843 62.300 0.146 0.000 0.910 18 V CB 2.135 34.035 31.823 0.129 0.000 1.008 18 V HN 0.930 nan 8.190 nan 0.000 0.424 19 Q N 4.017 123.955 119.800 0.230 0.000 2.345 19 Q HA 0.559 4.899 4.340 0.000 0.000 0.268 19 Q C -1.287 174.916 176.000 0.338 0.000 1.054 19 Q CA -0.520 55.463 55.803 0.300 0.000 0.835 19 Q CB 2.842 31.908 28.738 0.546 0.000 1.339 19 Q HN 0.753 nan 8.270 nan 0.000 0.447 20 Q N 1.727 121.662 119.800 0.226 0.000 2.333 20 Q HA 0.378 4.718 4.340 0.000 0.000 0.268 20 Q C -1.871 174.234 176.000 0.175 0.000 1.007 20 Q CA -0.441 55.491 55.803 0.215 0.000 0.810 20 Q CB 1.041 29.851 28.738 0.120 0.000 1.264 20 Q HN 0.532 nan 8.270 nan 0.000 0.452 21 W N 2.946 124.299 121.300 0.088 0.000 2.785 21 W HA 0.315 4.975 4.660 0.000 0.000 0.333 21 W C -0.415 176.159 176.519 0.092 0.000 1.062 21 W CA -0.303 57.092 57.345 0.084 0.000 1.233 21 W CB 1.519 31.020 29.460 0.069 0.000 1.413 21 W HN 0.707 nan 8.180 nan 0.000 0.489 22 D N 1.220 121.796 120.400 0.293 0.000 2.800 22 D HA -0.145 4.495 4.640 0.000 0.000 0.232 22 D C -0.177 176.255 176.300 0.220 0.000 1.137 22 D CA 1.114 55.258 54.000 0.241 0.000 0.718 22 D CB -1.340 39.605 40.800 0.242 0.000 1.084 22 D HN 0.243 nan 8.370 nan 0.000 0.432 23 T N 0.696 115.392 114.554 0.235 0.000 2.901 23 T HA 0.361 4.711 4.350 0.000 0.000 0.301 23 T C 0.047 174.902 174.700 0.260 0.000 1.012 23 T CA -0.077 62.147 62.100 0.206 0.000 1.135 23 T CB 0.838 69.820 68.868 0.189 0.000 0.936 23 T HN 0.128 nan 8.240 nan 0.000 0.539 24 F N 4.199 124.089 119.950 -0.100 0.000 2.562 24 F HA 0.448 4.975 4.527 0.000 0.000 0.319 24 F C -1.635 173.874 175.800 -0.485 0.000 1.154 24 F CA -1.930 55.931 58.000 -0.232 0.000 0.931 24 F CB 1.105 40.115 39.000 0.017 0.000 1.198 24 F HN 0.214 nan 8.300 nan 0.000 0.444 25 L N 6.055 126.435 121.223 -1.404 0.000 2.314 25 L HA 0.252 4.592 4.340 0.000 0.000 0.275 25 L C -0.087 176.231 176.870 -0.919 0.000 1.068 25 L CA -0.294 53.883 54.840 -1.105 0.000 0.894 25 L CB 0.062 41.357 42.059 -1.273 0.000 1.275 25 L HN 0.570 nan 8.230 nan 0.000 0.432 26 N N 2.261 120.412 118.700 -0.914 0.000 2.415 26 N HA 0.189 4.929 4.740 0.000 0.000 0.250 26 N C 0.291 175.740 175.510 -0.101 0.000 1.127 26 N CA -0.023 52.627 53.050 -0.667 0.000 0.945 26 N CB 1.105 39.368 38.487 -0.374 0.000 1.196 26 N HN 0.629 nan 8.380 nan 0.000 0.499 27 G N 2.013 110.772 108.800 -0.069 0.000 2.390 27 G HA2 0.493 4.453 3.960 0.000 0.000 0.270 27 G HA3 0.493 4.453 3.960 0.000 0.000 0.270 27 G C -0.155 174.732 174.900 -0.022 0.000 1.211 27 G CA -0.280 44.820 45.100 0.000 0.000 0.842 27 G HN 0.504 nan 8.290 nan 0.000 0.519 28 V N -0.307 119.585 119.914 -0.037 0.000 3.181 28 V HA 0.742 4.862 4.120 0.000 0.000 0.308 28 V C -0.546 175.473 176.094 -0.126 0.000 1.214 28 V CA -1.728 60.527 62.300 -0.076 0.000 1.053 28 V CB 1.296 33.209 31.823 0.150 0.000 1.069 28 V HN 0.483 nan 8.190 nan 0.000 0.441 29 F N 1.567 121.565 119.950 0.079 0.000 2.529 29 F HA 0.544 5.071 4.527 0.000 0.000 0.365 29 F C -1.872 173.950 175.800 0.037 0.000 1.102 29 F CA -1.281 56.752 58.000 0.054 0.000 1.271 29 F CB -0.267 38.764 39.000 0.052 0.000 1.120 29 F HN 0.344 nan 8.300 nan 0.000 0.579 30 P HA 0.082 nan 4.420 nan 0.000 0.277 30 P C 0.352 177.711 177.300 0.098 0.000 1.240 30 P CA -0.444 62.715 63.100 0.099 0.000 0.798 30 P CB 0.880 32.623 31.700 0.072 0.000 0.979 31 L N 2.147 123.405 121.223 0.059 0.000 2.492 31 L HA 0.013 4.353 4.340 0.000 0.000 0.223 31 L C 1.049 177.939 176.870 0.033 0.000 1.132 31 L CA 1.587 56.457 54.840 0.051 0.000 0.850 31 L CB -0.754 41.326 42.059 0.034 0.000 0.966 31 L HN 0.312 nan 8.230 nan 0.000 0.454 32 D N -1.662 118.755 120.400 0.029 0.000 2.349 32 D HA -0.048 4.592 4.640 0.000 0.000 0.214 32 D C 0.529 176.843 176.300 0.024 0.000 1.063 32 D CA -0.163 53.849 54.000 0.020 0.000 0.847 32 D CB -0.045 40.763 40.800 0.013 0.000 0.933 32 D HN 0.199 nan 8.370 nan 0.000 0.513 33 R N -0.514 120.008 120.500 0.037 0.000 3.932 33 R HA -0.207 4.133 4.340 0.000 0.000 0.318 33 R C -0.208 176.113 176.300 0.035 0.000 1.219 33 R CA 0.662 56.782 56.100 0.034 0.000 0.889 33 R CB -3.068 27.238 30.300 0.011 0.000 1.309 33 R HN 0.287 nan 8.270 nan 0.000 0.537 34 N N 1.475 120.197 118.700 0.038 0.000 2.422 34 N HA 0.127 4.867 4.740 0.000 0.000 0.264 34 N C 1.125 176.664 175.510 0.048 0.000 1.063 34 N CA -0.215 52.856 53.050 0.035 0.000 0.959 34 N CB 0.636 39.139 38.487 0.027 0.000 1.087 34 N HN 0.126 nan 8.380 nan 0.000 0.483 35 R N 2.373 122.901 120.500 0.047 0.000 2.211 35 R HA -0.116 4.224 4.340 0.000 0.000 0.240 35 R C 0.795 177.125 176.300 0.049 0.000 1.144 35 R CA 0.954 57.087 56.100 0.055 0.000 0.992 35 R CB -0.007 30.320 30.300 0.046 0.000 0.869 35 R HN 0.452 nan 8.270 nan 0.000 0.462 36 L N -0.119 121.128 121.223 0.041 0.000 2.558 36 L HA 0.036 4.376 4.340 0.000 0.000 0.225 36 L C 0.397 177.292 176.870 0.043 0.000 1.128 36 L CA 1.175 56.037 54.840 0.037 0.000 0.868 36 L CB 0.198 42.275 42.059 0.030 0.000 1.006 36 L HN -0.094 nan 8.230 nan 0.000 0.454 37 T N 1.204 115.785 114.554 0.045 0.000 2.795 37 T HA 0.436 4.786 4.350 0.000 0.000 0.282 37 T C 0.222 174.955 174.700 0.056 0.000 0.980 37 T CA -0.682 61.443 62.100 0.041 0.000 1.012 37 T CB 1.432 70.313 68.868 0.022 0.000 0.936 37 T HN -0.128 nan 8.240 nan 0.000 0.457 38 R N 2.301 122.851 120.500 0.084 0.000 2.486 38 R HA 0.519 4.859 4.340 0.000 0.000 0.286 38 R C -0.053 176.247 176.300 -0.000 0.000 0.999 38 R CA -0.609 55.567 56.100 0.127 0.000 0.993 38 R CB 0.892 31.352 30.300 0.265 0.000 1.084 38 R HN 0.668 nan 8.270 nan 0.000 0.487 39 E N 2.179 122.343 120.200 -0.060 0.000 2.241 39 E HA 0.300 4.650 4.350 0.000 0.000 0.263 39 E C -1.174 175.282 176.600 -0.240 0.000 0.882 39 E CA -0.552 55.618 56.400 -0.384 0.000 0.769 39 E CB 1.363 30.895 29.700 -0.282 0.000 1.185 39 E HN 0.507 nan 8.360 nan 0.000 0.415 40 W N 3.201 124.252 121.300 -0.414 0.000 2.894 40 W HA 0.745 5.405 4.660 0.000 0.000 0.345 40 W C -1.193 174.970 176.519 -0.593 0.000 1.152 40 W CA -0.933 56.177 57.345 -0.393 0.000 1.089 40 W CB 0.574 29.793 29.460 -0.402 0.000 1.454 40 W HN 0.210 nan 8.180 nan 0.000 0.589 41 F N 0.474 120.411 119.950 -0.022 0.000 2.546 41 F HA 0.301 4.828 4.527 0.000 0.000 0.320 41 F C 0.207 176.052 175.800 0.075 0.000 1.076 41 F CA -1.270 56.729 58.000 -0.001 0.000 0.928 41 F CB 1.686 40.697 39.000 0.019 0.000 1.189 41 F HN 0.459 nan 8.300 nan 0.000 0.465 42 H N 1.344 120.525 119.070 0.185 0.000 2.527 42 H HA 0.574 5.131 4.556 0.000 0.000 0.321 42 H C -1.022 174.350 175.328 0.074 0.000 1.087 42 H CA -0.356 55.712 56.048 0.033 0.000 1.337 42 H CB 0.907 30.745 29.762 0.126 0.000 1.440 42 H HN 0.676 nan 8.280 nan 0.000 0.490 43 S N 2.384 118.127 115.700 0.071 0.000 2.599 43 S HA 0.774 5.244 4.470 0.000 0.000 0.294 43 S C -0.288 174.265 174.600 -0.079 0.000 1.094 43 S CA -0.156 58.030 58.200 -0.022 0.000 0.931 43 S CB 2.105 65.404 63.200 0.164 0.000 1.093 43 S HN 1.093 nan 8.310 nan 0.000 0.488 44 G N 0.952 109.725 108.800 -0.046 0.000 2.369 44 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 44 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 44 G C -2.384 172.572 174.900 0.093 0.000 1.301 44 G CA -1.125 44.010 45.100 0.058 0.000 0.913 44 G HN 0.736 nan 8.290 nan 0.000 0.540 45 R N -0.727 119.884 120.500 0.185 0.000 2.533 45 R HA 0.751 5.091 4.340 0.000 0.000 0.288 45 R C -0.234 176.228 176.300 0.270 0.000 1.039 45 R CA -0.377 55.849 56.100 0.210 0.000 0.909 45 R CB 2.070 32.455 30.300 0.141 0.000 1.195 45 R HN 1.234 nan 8.270 nan 0.000 0.438 46 A N 2.870 125.864 122.820 0.289 0.000 2.309 46 A HA 0.571 4.891 4.320 0.000 0.000 0.298 46 A C -0.567 177.167 177.584 0.250 0.000 1.165 46 A CA -0.509 51.698 52.037 0.283 0.000 0.821 46 A CB 0.684 19.837 19.000 0.254 0.000 1.102 46 A HN 0.674 nan 8.150 nan 0.000 0.500 47 K N 0.528 121.075 120.400 0.246 0.000 2.375 47 K HA 0.577 4.897 4.320 0.000 0.000 0.249 47 K C -1.507 175.249 176.600 0.260 0.000 0.942 47 K CA -0.499 55.894 56.287 0.176 0.000 0.806 47 K CB 2.109 34.595 32.500 -0.022 0.000 1.227 47 K HN 0.757 nan 8.250 nan 0.000 0.430 48 Y N 0.176 120.497 120.300 0.034 0.000 2.570 48 Y HA 0.820 5.370 4.550 0.000 0.000 0.345 48 Y C -0.983 174.888 175.900 -0.048 0.000 1.014 48 Y CA -1.282 56.818 58.100 -0.000 0.000 1.063 48 Y CB 1.110 39.560 38.460 -0.017 0.000 1.272 48 Y HN 0.412 nan 8.280 nan 0.000 0.477 49 I N 2.272 122.733 120.570 -0.182 0.000 2.913 49 I HA 0.584 4.754 4.170 0.000 0.000 0.302 49 I C -1.564 174.429 176.117 -0.206 0.000 1.246 49 I CA -1.359 59.759 61.300 -0.303 0.000 1.010 49 I CB 2.683 40.584 38.000 -0.165 0.000 1.259 49 I HN 0.676 nan 8.210 nan 0.000 0.434 50 V N 3.625 123.399 119.914 -0.234 0.000 2.532 50 V HA 0.872 4.992 4.120 0.000 0.000 0.294 50 V C -0.813 175.223 176.094 -0.097 0.000 1.036 50 V CA -0.032 62.161 62.300 -0.179 0.000 0.876 50 V CB 1.367 32.996 31.823 -0.323 0.000 1.012 50 V HN 0.863 nan 8.190 nan 0.000 0.432 51 A N 4.674 127.462 122.820 -0.054 0.000 2.282 51 A HA 1.077 5.397 4.320 0.000 0.000 0.319 51 A C 0.654 178.240 177.584 0.002 0.000 1.121 51 A CA 0.108 52.131 52.037 -0.022 0.000 0.836 51 A CB 1.172 20.161 19.000 -0.018 0.000 1.146 51 A HN 2.781 nan 8.150 nan 0.000 0.494 52 G N -0.124 108.684 108.800 0.013 0.000 2.371 52 G HA2 0.228 4.188 3.960 0.000 0.000 0.663 52 G HA3 0.228 4.188 3.960 0.000 0.000 0.663 52 G C -3.199 171.722 174.900 0.035 0.000 1.311 52 G CA -0.514 44.601 45.100 0.026 0.000 0.985 52 G HN 0.780 nan 8.290 nan 0.000 0.566 53 P HA 0.320 nan 4.420 nan 0.000 0.250 53 P C 1.017 178.351 177.300 0.057 0.000 1.161 53 P CA 2.027 65.151 63.100 0.041 0.000 0.863 53 P CB -0.013 31.709 31.700 0.037 0.000 0.827 54 G N 3.156 111.989 108.800 0.056 0.000 2.134 54 G HA2 -0.203 3.757 3.960 0.000 0.000 0.209 54 G HA3 -0.203 3.757 3.960 0.000 0.000 0.209 54 G C 1.053 176.013 174.900 0.101 0.000 0.993 54 G CA 0.296 45.438 45.100 0.071 0.000 0.669 54 G HN 0.647 nan 8.290 nan 0.000 0.519 55 A N 0.795 123.664 122.820 0.082 0.000 1.903 55 A HA -0.083 4.237 4.320 0.000 0.000 0.219 55 A C 1.803 179.449 177.584 0.105 0.000 1.191 55 A CA 2.216 54.303 52.037 0.083 0.000 0.638 55 A CB -0.365 18.652 19.000 0.028 0.000 0.823 55 A HN 0.506 nan 8.150 nan 0.000 0.451 56 D N 0.144 120.590 120.400 0.077 0.000 2.338 56 D HA -0.031 4.609 4.640 0.000 0.000 0.239 56 D C 0.516 176.874 176.300 0.097 0.000 1.095 56 D CA 0.821 54.866 54.000 0.075 0.000 0.888 56 D CB -0.009 40.817 40.800 0.043 0.000 0.899 56 D HN 0.800 nan 8.370 nan 0.000 0.525 57 E N 0.117 120.392 120.200 0.125 0.000 2.715 57 E HA -0.000 4.350 4.350 0.000 0.000 0.224 57 E C 0.295 176.981 176.600 0.142 0.000 0.962 57 E CA -0.685 55.781 56.400 0.109 0.000 1.145 57 E CB -0.691 29.049 29.700 0.068 0.000 1.083 57 E HN 0.125 nan 8.360 nan 0.000 0.506 58 F N 3.493 123.476 119.950 0.054 0.000 2.578 58 F HA 0.073 4.600 4.527 0.000 0.000 0.376 58 F C 0.137 175.972 175.800 0.058 0.000 1.085 58 F CA 0.199 58.237 58.000 0.064 0.000 1.260 58 F CB 0.601 39.662 39.000 0.101 0.000 1.095 58 F HN -0.220 nan 8.300 nan 0.000 0.573 59 E N 4.869 124.689 120.200 -0.634 0.000 2.187 59 E HA 0.606 4.956 4.350 0.000 0.000 0.268 59 E C -0.007 175.959 176.600 -1.057 0.000 0.896 59 E CA -0.547 55.508 56.400 -0.576 0.000 0.766 59 E CB 1.598 31.131 29.700 -0.279 0.000 1.142 59 E HN 0.899 nan 8.360 nan 0.000 0.408 60 G N 1.070 109.489 108.800 -0.635 0.000 2.664 60 G HA2 0.528 4.488 3.960 0.000 0.000 0.303 60 G HA3 0.528 4.488 3.960 0.000 0.000 0.303 60 G C -1.124 173.721 174.900 -0.093 0.000 1.243 60 G CA -0.421 44.467 45.100 -0.353 0.000 0.826 60 G HN 0.324 nan 8.290 nan 0.000 0.498 61 T N 0.041 114.583 114.554 -0.020 0.000 2.900 61 T HA 0.597 4.947 4.350 0.000 0.000 0.295 61 T C -1.416 173.277 174.700 -0.012 0.000 1.044 61 T CA -0.349 61.746 62.100 -0.009 0.000 0.995 61 T CB 2.078 70.949 68.868 0.006 0.000 1.072 61 T HN 0.613 nan 8.240 nan 0.000 0.473 62 L N 2.280 123.504 121.223 0.003 0.000 2.313 62 L HA 0.642 4.982 4.340 0.000 0.000 0.283 62 L C -0.507 176.474 176.870 0.185 0.000 1.013 62 L CA -0.088 54.788 54.840 0.060 0.000 0.816 62 L CB 1.092 43.177 42.059 0.043 0.000 1.236 62 L HN 0.680 nan 8.230 nan 0.000 0.419 63 E N 4.017 124.248 120.200 0.051 0.000 2.359 63 E HA 0.738 5.088 4.350 0.000 0.000 0.266 63 E C -1.797 174.592 176.600 -0.352 0.000 0.920 63 E CA -1.007 55.307 56.400 -0.143 0.000 0.788 63 E CB 2.964 32.676 29.700 0.019 0.000 1.279 63 E HN 0.516 nan 8.360 nan 0.000 0.438 64 L N 0.290 121.088 121.223 -0.708 0.000 2.565 64 L HA 0.681 5.021 4.340 0.000 0.000 0.261 64 L C -0.789 175.681 176.870 -0.667 0.000 0.932 64 L CA 0.068 54.504 54.840 -0.674 0.000 0.878 64 L CB 1.757 43.392 42.059 -0.705 0.000 1.333 64 L HN 0.696 nan 8.230 nan 0.000 0.409 65 G N 2.181 110.352 108.800 -1.049 0.000 2.795 65 G HA2 0.542 4.502 3.960 0.000 0.000 0.127 65 G HA3 0.542 4.502 3.960 0.000 0.000 0.127 65 G C -1.753 172.602 174.900 -0.908 0.000 1.203 65 G CA 0.308 44.888 45.100 -0.865 0.000 1.145 65 G HN 1.112 nan 8.290 nan 0.000 0.580 66 Y N -1.921 117.996 120.300 -0.638 0.000 2.732 66 Y HA 0.762 5.312 4.550 -0.000 0.000 0.342 66 Y C -1.098 174.870 175.900 0.113 0.000 1.203 66 Y CA -1.371 56.565 58.100 -0.272 0.000 1.092 66 Y CB 0.755 38.955 38.460 -0.434 0.000 1.345 66 Y HN 0.536 nan 8.280 nan 0.000 0.458 67 Q N 1.662 121.648 119.800 0.310 0.000 2.245 67 Q HA 0.695 5.035 4.340 0.000 0.000 0.256 67 Q C -1.068 175.026 176.000 0.156 0.000 0.942 67 Q CA -0.749 55.174 55.803 0.199 0.000 0.896 67 Q CB 2.461 31.304 28.738 0.176 0.000 1.272 67 Q HN 0.584 nan 8.270 nan 0.000 0.442 68 I N 1.735 122.373 120.570 0.113 0.000 2.339 68 I HA 0.542 4.712 4.170 0.000 0.000 0.290 68 I C 0.418 176.551 176.117 0.027 0.000 0.994 68 I CA -0.556 60.780 61.300 0.060 0.000 1.191 68 I CB 1.238 39.315 38.000 0.127 0.000 1.343 68 I HN 0.613 nan 8.210 nan 0.000 0.458 123 P HA 0.280 nan 4.420 nan 0.000 0.236 123 P C 0.831 178.144 177.300 0.021 0.000 1.172 123 P CA 2.189 65.305 63.100 0.027 0.000 0.759 123 P CB 0.119 31.841 31.700 0.036 0.000 0.843 124 G N -0.524 108.287 108.800 0.019 0.000 2.357 124 G HA2 0.141 4.101 3.960 0.000 0.000 0.289 124 G HA3 0.141 4.101 3.960 0.000 0.000 0.289 124 G C -1.816 173.094 174.900 0.016 0.000 1.302 124 G CA -0.920 44.188 45.100 0.014 0.000 0.936 124 G HN 0.047 nan 8.290 nan 0.000 0.513 125 I N 1.013 121.590 120.570 0.012 0.000 2.330 125 I HA 0.486 4.656 4.170 0.000 0.000 0.289 125 I C -0.452 175.675 176.117 0.018 0.000 1.001 125 I CA -0.483 60.826 61.300 0.014 0.000 1.193 125 I CB 1.716 39.718 38.000 0.003 0.000 1.345 125 I HN 0.365 nan 8.210 nan 0.000 0.461 126 Q N 4.747 124.565 119.800 0.030 0.000 2.347 126 Q HA 0.395 4.735 4.340 0.000 0.000 0.271 126 Q C -0.870 175.149 176.000 0.031 0.000 1.064 126 Q CA -0.661 55.158 55.803 0.027 0.000 0.800 126 Q CB 2.644 31.403 28.738 0.034 0.000 1.304 126 Q HN 0.446 nan 8.270 nan 0.000 0.438 127 E N 1.570 121.779 120.200 0.016 0.000 2.174 127 E HA 0.454 4.804 4.350 0.000 0.000 0.282 127 E C -1.157 175.426 176.600 -0.029 0.000 0.992 127 E CA -0.548 55.868 56.400 0.026 0.000 0.803 127 E CB 1.000 30.706 29.700 0.010 0.000 1.090 127 E HN 0.366 nan 8.360 nan 0.000 0.396 128 V N 3.595 123.414 119.914 -0.159 0.000 2.357 128 V HA 0.384 4.504 4.120 0.000 0.000 0.284 128 V C -0.047 175.875 176.094 -0.287 0.000 1.018 128 V CA -0.717 61.399 62.300 -0.306 0.000 0.841 128 V CB 1.205 32.670 31.823 -0.596 0.000 0.991 128 V HN 0.776 nan 8.190 nan 0.000 0.437 129 A N 3.645 126.408 122.820 -0.095 0.000 2.415 129 A HA 0.432 4.752 4.320 0.000 0.000 0.309 129 A C 1.309 178.845 177.584 -0.080 0.000 1.356 129 A CA -0.133 51.874 52.037 -0.051 0.000 0.998 129 A CB 0.042 19.056 19.000 0.025 0.000 1.145 129 A HN 0.854 nan 8.150 nan 0.000 0.545 130 T N 2.115 116.598 114.554 -0.119 0.000 2.674 130 T HA 0.017 4.367 4.350 0.000 0.000 0.265 130 T C 0.491 175.262 174.700 0.119 0.000 1.039 130 T CA 2.088 64.217 62.100 0.048 0.000 1.150 130 T CB -0.480 68.499 68.868 0.185 0.000 0.864 130 T HN 0.815 nan 8.240 nan 0.000 0.427 131 F N -0.660 119.311 119.950 0.036 0.000 2.603 131 F HA 0.785 5.312 4.527 -0.000 0.000 0.317 131 F C -0.698 175.124 175.800 0.037 0.000 1.066 131 F CA -1.326 56.692 58.000 0.030 0.000 0.941 131 F CB 2.002 41.014 39.000 0.020 0.000 1.291 131 F HN -0.171 nan 8.300 nan 0.000 0.472 132 S N 2.225 118.143 115.700 0.364 0.000 2.689 132 S HA 0.689 5.159 4.470 0.000 0.000 0.274 132 S C -1.732 172.997 174.600 0.214 0.000 1.176 132 S CA -0.358 57.973 58.200 0.219 0.000 1.014 132 S CB 1.124 64.385 63.200 0.101 0.000 1.071 132 S HN 1.653 nan 8.310 nan 0.000 0.478 133 V N 1.356 121.394 119.914 0.206 0.000 2.697 133 V HA 0.558 4.678 4.120 0.000 0.000 0.300 133 V C -1.057 175.072 176.094 0.058 0.000 1.115 133 V CA -1.088 61.284 62.300 0.120 0.000 0.912 133 V CB 1.664 33.542 31.823 0.092 0.000 1.024 133 V HN 0.660 nan 8.190 nan 0.000 0.431 134 D N 3.921 124.336 120.400 0.025 0.000 2.451 134 D HA 0.339 4.979 4.640 0.000 0.000 0.254 134 D C 0.558 176.859 176.300 0.002 0.000 1.204 134 D CA 0.718 54.718 54.000 -0.000 0.000 0.896 134 D CB 1.507 42.304 40.800 -0.006 0.000 1.136 134 D HN 1.005 nan 8.370 nan 0.000 0.499 135 V N -0.018 119.892 119.914 -0.007 0.000 3.096 135 V HA 0.893 5.013 4.120 0.000 0.000 0.319 135 V C -0.034 176.127 176.094 0.111 0.000 1.103 135 V CA -0.886 61.435 62.300 0.035 0.000 1.016 135 V CB 2.096 33.858 31.823 -0.102 0.000 1.090 135 V HN 0.554 nan 8.190 nan 0.000 0.449 136 S N -0.314 115.509 115.700 0.204 0.000 2.537 136 S HA 0.931 5.401 4.470 0.000 0.000 0.270 136 S C -0.127 174.643 174.600 0.283 0.000 1.142 136 S CA -0.021 58.314 58.200 0.225 0.000 0.870 136 S CB 1.048 64.314 63.200 0.110 0.000 1.112 136 S HN 2.942 nan 8.310 nan 0.000 0.466 137 G N 0.535 109.509 108.800 0.291 0.000 2.663 137 G HA2 0.417 4.377 3.960 0.000 0.000 0.686 137 G HA3 0.417 4.377 3.960 0.000 0.000 0.686 137 G C 0.622 175.646 174.900 0.207 0.000 1.288 137 G CA -0.296 44.925 45.100 0.203 0.000 0.836 137 G HN 1.902 nan 8.290 nan 0.000 0.584 138 A N -0.187 122.671 122.820 0.063 0.000 2.015 138 A HA 0.393 4.713 4.320 0.000 0.000 0.219 138 A C 1.076 178.509 177.584 -0.252 0.000 1.163 138 A CA 2.409 54.416 52.037 -0.050 0.000 0.646 138 A CB -0.136 18.835 19.000 -0.049 0.000 0.806 138 A HN 0.808 nan 8.150 nan 0.000 0.448 139 E N -3.473 116.551 120.200 -0.292 0.000 2.456 139 E HA 0.573 4.923 4.350 0.000 0.000 0.276 139 E C -0.304 176.000 176.600 -0.494 0.000 0.981 139 E CA -0.401 55.650 56.400 -0.582 0.000 0.814 139 E CB 2.135 31.639 29.700 -0.327 0.000 1.382 139 E HN 0.523 nan 8.360 nan 0.000 0.459 140 G N -0.977 107.505 108.800 -0.531 0.000 2.368 140 G HA2 0.444 4.404 3.960 0.000 0.000 0.302 140 G HA3 0.444 4.404 3.960 0.000 0.000 0.302 140 G C -1.222 173.719 174.900 0.069 0.000 1.329 140 G CA -0.298 44.757 45.100 -0.076 0.000 0.935 140 G HN 0.778 nan 8.290 nan 0.000 0.590 141 G N -1.788 107.085 108.800 0.121 0.000 2.658 141 G HA2 0.691 4.651 3.960 0.000 0.000 0.301 141 G HA3 0.691 4.651 3.960 0.000 0.000 0.301 141 G C -1.208 173.717 174.900 0.042 0.000 1.481 141 G CA 0.535 45.722 45.100 0.145 0.000 0.931 141 G HN 2.033 nan 8.290 nan 0.000 0.573 142 V N 1.300 121.239 119.914 0.042 0.000 2.547 142 V HA 0.938 5.058 4.120 0.000 0.000 0.299 142 V C 0.228 176.283 176.094 -0.064 0.000 1.040 142 V CA 0.127 62.328 62.300 -0.165 0.000 0.913 142 V CB 1.251 32.741 31.823 -0.555 0.000 0.992 142 V HN 1.939 nan 8.190 nan 0.000 0.449 143 A N 5.181 127.942 122.820 -0.097 0.000 2.355 143 A HA 0.879 5.199 4.320 0.000 0.000 0.324 143 A C -0.894 176.690 177.584 0.000 0.000 1.117 143 A CA -0.571 51.476 52.037 0.016 0.000 0.785 143 A CB 1.977 20.974 19.000 -0.005 0.000 1.254 143 A HN 1.651 nan 8.150 nan 0.000 0.453 144 V N 1.240 121.188 119.914 0.057 0.000 2.588 144 V HA 0.722 4.842 4.120 0.000 0.000 0.304 144 V C -0.335 175.761 176.094 0.002 0.000 1.042 144 V CA -0.198 62.123 62.300 0.034 0.000 0.877 144 V CB 2.114 33.988 31.823 0.085 0.000 0.996 144 V HN 1.048 nan 8.190 nan 0.000 0.425 145 S N 5.351 121.059 115.700 0.014 0.000 2.473 145 S HA 0.535 5.005 4.470 0.000 0.000 0.307 145 S C 0.048 174.673 174.600 0.042 0.000 1.094 145 S CA -0.406 57.808 58.200 0.023 0.000 1.070 145 S CB 0.522 63.733 63.200 0.018 0.000 1.019 145 S HN 0.964 nan 8.310 nan 0.000 0.480 146 N N 1.663 120.404 118.700 0.067 0.000 2.708 146 N HA -0.147 4.593 4.740 0.000 0.000 0.255 146 N C -0.168 175.467 175.510 0.208 0.000 1.046 146 N CA 0.866 53.980 53.050 0.107 0.000 0.715 146 N CB -1.309 37.159 38.487 -0.031 0.000 0.895 146 N HN 0.822 nan 8.380 nan 0.000 0.545 147 A N 0.537 123.494 122.820 0.228 0.000 2.448 147 A HA 0.261 4.581 4.320 0.000 0.000 0.239 147 A C 0.437 178.250 177.584 0.383 0.000 1.080 147 A CA 0.182 52.389 52.037 0.284 0.000 0.779 147 A CB 0.250 19.435 19.000 0.307 0.000 1.026 147 A HN 0.561 nan 8.150 nan 0.000 0.499 148 H N -0.363 118.805 119.070 0.163 0.000 2.459 148 H HA 0.605 5.161 4.556 0.000 0.000 0.332 148 H C 0.143 175.313 175.328 -0.263 0.000 1.094 148 H CA 0.385 56.374 56.048 -0.098 0.000 1.224 148 H CB 1.223 30.938 29.762 -0.079 0.000 1.449 148 H HN 0.808 nan 8.280 nan 0.000 0.484 149 G N 2.088 110.065 108.800 -1.371 0.000 2.574 149 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 149 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 149 G C -1.298 172.237 174.900 -2.275 0.000 1.298 149 G CA -0.555 43.590 45.100 -1.592 0.000 0.952 149 G HN 0.757 nan 8.290 nan 0.000 0.477 150 T N -1.557 112.035 114.554 -1.603 0.000 2.893 150 T HA 0.573 4.923 4.350 0.000 0.000 0.337 150 T C -1.989 172.479 174.700 -0.387 0.000 1.587 150 T CA -0.190 61.252 62.100 -1.097 0.000 1.066 150 T CB 1.706 70.195 68.868 -0.632 0.000 1.414 150 T HN 1.537 nan 8.240 nan 0.000 0.488 151 V N 2.317 122.167 119.914 -0.108 0.000 3.147 151 V HA 0.845 4.965 4.120 0.000 0.000 0.299 151 V C -0.748 175.381 176.094 0.058 0.000 1.302 151 V CA 0.077 62.415 62.300 0.062 0.000 1.015 151 V CB 2.307 34.253 31.823 0.205 0.000 1.086 151 V HN 1.158 nan 8.190 nan 0.000 0.437 152 T N 2.577 117.158 114.554 0.044 0.000 2.888 152 T HA 0.694 5.044 4.350 0.000 0.000 0.288 152 T C 0.649 175.371 174.700 0.038 0.000 1.063 152 T CA 0.666 62.788 62.100 0.035 0.000 1.010 152 T CB 1.344 70.224 68.868 0.020 0.000 1.214 152 T HN 2.519 nan 8.240 nan 0.000 0.533 153 G N 0.796 109.615 108.800 0.031 0.000 2.143 153 G HA2 -0.076 3.884 3.960 0.000 0.000 0.248 153 G HA3 -0.076 3.884 3.960 0.000 0.000 0.248 153 G C 0.334 175.253 174.900 0.031 0.000 0.991 153 G CA 0.244 45.361 45.100 0.028 0.000 0.689 153 G HN 1.252 nan 8.290 nan 0.000 0.522 154 A N 0.226 123.069 122.820 0.038 0.000 2.785 154 A HA 0.693 5.013 4.320 0.000 0.000 0.294 154 A C 1.024 178.627 177.584 0.031 0.000 1.597 154 A CA 1.059 53.120 52.037 0.040 0.000 1.283 154 A CB -0.289 18.743 19.000 0.054 0.000 1.088 154 A HN 2.020 nan 8.150 nan 0.000 0.568 155 A N 2.798 125.633 122.820 0.024 0.000 2.527 155 A HA 0.559 4.879 4.320 0.000 0.000 0.313 155 A C 1.110 178.703 177.584 0.016 0.000 1.410 155 A CA 0.310 52.358 52.037 0.019 0.000 1.060 155 A CB -0.917 18.092 19.000 0.016 0.000 1.137 155 A HN 2.512 nan 8.150 nan 0.000 0.542 156 G N 2.284 111.095 108.800 0.018 0.000 2.686 156 G HA2 0.376 4.336 3.960 0.000 0.000 0.211 156 G HA3 0.376 4.336 3.960 0.000 0.000 0.211 156 G C 1.081 175.988 174.900 0.012 0.000 0.829 156 G CA 0.331 45.439 45.100 0.015 0.000 0.993 156 G HN 2.917 nan 8.290 nan 0.000 0.330 157 G N -1.013 107.796 108.800 0.014 0.000 2.953 157 G HA2 0.262 4.222 3.960 0.000 0.000 0.421 157 G HA3 0.262 4.222 3.960 0.000 0.000 0.421 157 G C -0.158 174.744 174.900 0.002 0.000 1.531 157 G CA 0.081 45.185 45.100 0.007 0.000 0.971 157 G HN 2.055 nan 8.290 nan 0.000 0.558 158 V N 1.003 120.907 119.914 -0.016 0.000 2.697 158 V HA 0.487 4.607 4.120 0.000 0.000 0.300 158 V C -0.268 175.772 176.094 -0.091 0.000 1.115 158 V CA -0.771 61.504 62.300 -0.042 0.000 0.912 158 V CB 1.589 33.395 31.823 -0.027 0.000 1.024 158 V HN 0.816 nan 8.190 nan 0.000 0.431 159 L N 5.358 126.531 121.223 -0.084 0.000 2.343 159 L HA 0.638 4.979 4.340 0.000 0.000 0.275 159 L C -0.555 176.227 176.870 -0.146 0.000 1.056 159 L CA -0.289 54.495 54.840 -0.092 0.000 0.804 159 L CB 1.380 43.412 42.059 -0.045 0.000 1.203 159 L HN 0.395 nan 8.230 nan 0.000 0.440 160 L N 3.204 124.332 121.223 -0.158 0.000 2.372 160 L HA 0.460 4.800 4.340 0.000 0.000 0.274 160 L C -0.223 176.609 176.870 -0.063 0.000 0.988 160 L CA -0.253 54.452 54.840 -0.224 0.000 0.833 160 L CB 1.380 43.101 42.059 -0.564 0.000 1.236 160 L HN 0.489 nan 8.230 nan 0.000 0.410 161 R N 5.858 126.375 120.500 0.029 0.000 2.204 161 R HA 0.480 4.821 4.340 0.000 0.000 0.341 161 R C -2.440 173.967 176.300 0.179 0.000 1.035 161 R CA -1.476 54.706 56.100 0.137 0.000 0.887 161 R CB 1.087 31.494 30.300 0.179 0.000 1.114 161 R HN 0.285 nan 8.270 nan 0.000 0.473 162 P HA 0.160 nan 4.420 nan 0.000 0.286 162 P C -1.259 176.091 177.300 0.084 0.000 1.269 162 P CA -0.209 62.879 63.100 -0.020 0.000 0.787 162 P CB 0.615 32.234 31.700 -0.135 0.000 0.920 163 F N 0.593 120.529 119.950 -0.025 0.000 2.551 163 F HA 0.861 5.388 4.527 0.000 0.000 0.316 163 F C -0.962 174.740 175.800 -0.162 0.000 1.089 163 F CA -1.619 56.247 58.000 -0.223 0.000 0.915 163 F CB 1.427 40.116 39.000 -0.519 0.000 1.186 163 F HN 0.352 nan 8.300 nan 0.000 0.456 164 A N 3.567 126.407 122.820 0.033 0.000 2.330 164 A HA 0.836 5.156 4.320 0.000 0.000 0.327 164 A C -0.844 176.799 177.584 0.099 0.000 1.155 164 A CA -0.949 51.126 52.037 0.063 0.000 0.803 164 A CB 1.260 20.306 19.000 0.077 0.000 1.208 164 A HN 0.951 nan 8.150 nan 0.000 0.477 165 R N 1.436 122.004 120.500 0.112 0.000 2.561 165 R HA 0.607 4.947 4.340 0.000 0.000 0.297 165 R C -1.979 174.358 176.300 0.061 0.000 0.969 165 R CA -0.615 55.524 56.100 0.065 0.000 0.879 165 R CB 1.481 31.804 30.300 0.038 0.000 1.178 165 R HN 0.602 nan 8.270 nan 0.000 0.445 166 L N 6.350 127.609 121.223 0.061 0.000 2.316 166 L HA 0.560 4.900 4.340 0.000 0.000 0.280 166 L C -1.419 175.508 176.870 0.095 0.000 1.006 166 L CA -0.256 54.629 54.840 0.076 0.000 0.836 166 L CB 1.380 43.496 42.059 0.096 0.000 1.221 166 L HN 0.609 nan 8.230 nan 0.000 0.418 167 I N 4.558 125.186 120.570 0.097 0.000 2.433 167 I HA 0.711 4.881 4.170 0.000 0.000 0.292 167 I C 0.017 176.201 176.117 0.113 0.000 1.001 167 I CA -0.636 60.714 61.300 0.083 0.000 1.119 167 I CB 1.946 39.963 38.000 0.028 0.000 1.289 167 I HN 0.720 nan 8.210 nan 0.000 0.438 168 A N 3.227 126.106 122.820 0.098 0.000 2.312 168 A HA 0.461 4.781 4.320 0.000 0.000 0.328 168 A C 0.987 178.495 177.584 -0.127 0.000 1.158 168 A CA -0.314 51.696 52.037 -0.045 0.000 0.821 168 A CB 1.013 20.078 19.000 0.108 0.000 1.170 168 A HN 0.858 nan 8.150 nan 0.000 0.490 169 S N 0.451 116.001 115.700 -0.250 0.000 2.520 169 S HA -0.157 4.313 4.470 0.000 0.000 0.249 169 S C 1.100 175.634 174.600 -0.111 0.000 0.983 169 S CA 1.798 59.897 58.200 -0.170 0.000 0.958 169 S CB -0.923 62.152 63.200 -0.209 0.000 0.750 169 S HN 1.189 nan 8.310 nan 0.000 0.527 170 T N -3.310 111.187 114.554 -0.095 0.000 3.163 170 T HA 0.593 4.944 4.350 0.000 0.000 0.252 170 T C 1.524 176.215 174.700 -0.015 0.000 1.056 170 T CA 0.307 62.382 62.100 -0.042 0.000 0.947 170 T CB 0.040 68.896 68.868 -0.018 0.000 1.016 170 T HN 0.979 nan 8.240 nan 0.000 0.554 171 G N 1.633 110.422 108.800 -0.018 0.000 2.258 171 G HA2 -0.228 3.732 3.960 0.000 0.000 0.233 171 G HA3 -0.228 3.732 3.960 0.000 0.000 0.233 171 G C -0.329 174.578 174.900 0.013 0.000 1.006 171 G CA -0.139 44.958 45.100 -0.005 0.000 0.620 171 G HN 0.639 nan 8.290 nan 0.000 0.511 172 D N 1.023 121.442 120.400 0.032 0.000 2.372 172 D HA 0.550 5.190 4.640 0.000 0.000 0.243 172 D C 0.599 176.939 176.300 0.067 0.000 1.121 172 D CA 0.846 54.878 54.000 0.054 0.000 0.898 172 D CB 1.460 42.306 40.800 0.077 0.000 1.202 172 D HN 0.791 nan 8.370 nan 0.000 0.428 173 S N -0.116 115.618 115.700 0.058 0.000 2.579 173 S HA 0.696 5.166 4.470 0.000 0.000 0.272 173 S C -1.344 173.287 174.600 0.051 0.000 1.141 173 S CA -0.955 57.279 58.200 0.056 0.000 0.843 173 S CB 1.802 65.018 63.200 0.026 0.000 1.122 173 S HN 0.433 nan 8.310 nan 0.000 0.468 174 V N 1.137 121.081 119.914 0.050 0.000 2.888 174 V HA 0.853 4.973 4.120 0.000 0.000 0.309 174 V C -0.916 175.190 176.094 0.021 0.000 1.114 174 V CA 0.246 62.573 62.300 0.045 0.000 0.940 174 V CB 2.097 33.954 31.823 0.057 0.000 1.021 174 V HN 1.330 nan 8.190 nan 0.000 0.426 175 T N 3.267 117.823 114.554 0.004 0.000 2.848 175 T HA 0.530 4.880 4.350 0.000 0.000 0.285 175 T C -0.681 173.974 174.700 -0.076 0.000 0.995 175 T CA -0.017 62.027 62.100 -0.093 0.000 0.970 175 T CB 1.353 70.061 68.868 -0.268 0.000 0.976 175 T HN 1.050 nan 8.240 nan 0.000 0.441 176 T N 4.777 119.283 114.554 -0.081 0.000 2.744 176 T HA 0.590 4.940 4.350 0.000 0.000 0.291 176 T C -1.247 173.409 174.700 -0.072 0.000 0.957 176 T CA -0.329 61.768 62.100 -0.004 0.000 1.002 176 T CB -0.100 68.800 68.868 0.054 0.000 0.919 176 T HN 0.556 nan 8.240 nan 0.000 0.468 177 Y N 2.564 122.933 120.300 0.115 0.000 2.387 177 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 177 Y C 1.016 176.977 175.900 0.102 0.000 1.067 177 Y CA -0.576 57.603 58.100 0.131 0.000 1.114 177 Y CB 1.984 40.507 38.460 0.105 0.000 1.208 177 Y HN 0.870 nan 8.280 nan 0.000 0.458 178 G N 0.955 109.918 108.800 0.272 0.000 2.552 178 G HA2 0.387 4.347 3.960 0.000 0.000 0.318 178 G HA3 0.387 4.347 3.960 0.000 0.000 0.318 178 G C -0.934 174.083 174.900 0.195 0.000 1.240 178 G CA -0.809 44.412 45.100 0.202 0.000 1.002 178 G HN 0.428 nan 8.290 nan 0.000 0.493 179 E N 1.323 121.614 120.200 0.151 0.000 2.316 179 E HA 0.216 4.566 4.350 0.000 0.000 0.275 179 E C -1.959 174.737 176.600 0.160 0.000 1.029 179 E CA -1.570 54.886 56.400 0.093 0.000 0.871 179 E CB 1.108 30.805 29.700 -0.005 0.000 1.022 179 E HN 0.164 nan 8.360 nan 0.000 0.418 180 P HA -0.064 nan 4.420 nan 0.000 0.264 180 P C -0.723 176.705 177.300 0.214 0.000 1.179 180 P CA 0.337 63.538 63.100 0.168 0.000 0.763 180 P CB 0.273 32.007 31.700 0.057 0.000 0.806 181 W N 1.173 122.392 121.300 -0.135 0.000 2.570 181 W HA 0.384 5.045 4.660 0.000 0.000 0.337 181 W C 0.418 176.834 176.519 -0.172 0.000 1.067 181 W CA -0.530 56.728 57.345 -0.145 0.000 1.229 181 W CB 0.097 29.449 29.460 -0.179 0.000 1.355 181 W HN 0.242 nan 8.180 nan 0.000 0.555 182 N N 2.532 121.274 118.700 0.072 0.000 2.546 182 N HA 0.216 4.956 4.740 0.000 0.000 0.238 182 N C -0.656 174.848 175.510 -0.011 0.000 0.984 182 N CA -0.249 52.798 53.050 -0.004 0.000 0.935 182 N CB 0.453 38.931 38.487 -0.015 0.000 1.122 182 N HN 0.186 nan 8.380 nan 0.000 0.510 183 M N 2.847 122.409 119.600 -0.062 0.000 2.869 183 M HA 0.209 4.690 4.480 0.000 0.000 0.299 183 M C -0.146 176.147 176.300 -0.011 0.000 1.508 183 M CA 0.326 55.599 55.300 -0.046 0.000 1.551 183 M CB -1.841 30.709 32.600 -0.084 0.000 1.384 183 M HN 0.707 nan 8.290 nan 0.000 0.491 184 N N 0.000 118.698 118.700 -0.003 0.000 1.763 184 N HA 0.000 4.740 4.740 0.000 0.000 0.220 184 N CA 0.000 53.053 53.050 0.005 0.000 0.885 184 N CB 0.000 38.493 38.487 0.010 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667