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 1v2b_1_B DATA FIRST_RESID 16 DATA SEQUENCE TDFQTYNGDG FKLQIPSKWN PNKEVEYPGQ VLRFEDNFDA TSNVIVAITP DATA SEQUENCE TDKKSITDFG SPEQFLSQVD YLLGRXXXXX XXXXXXXXXX XXVAIANVLE DATA SEQUENCE TSTAEVGGKQ YYYLSILTRT ADXXXGGKHQ LVTATVNDGK LYICKAQAGD DATA SEQUENCE KRWFKGAKKF VENTATSFSL A 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.731 174.700 0.051 0.000 1.109 16 T CA 0.000 62.137 62.100 0.061 0.000 1.349 16 T CB 0.000 68.892 68.868 0.040 0.000 0.612 17 D N 0.691 121.131 120.400 0.067 0.000 2.312 17 D HA 0.299 4.938 4.640 -0.001 0.000 0.211 17 D C -0.100 176.013 176.300 -0.312 0.000 0.964 17 D CA 0.795 54.764 54.000 -0.052 0.000 0.877 17 D CB 0.039 40.827 40.800 -0.019 0.000 0.924 17 D HN 0.494 nan 8.370 nan 0.000 0.515 18 F N -0.211 119.751 119.950 0.021 0.000 2.593 18 F HA 0.463 4.989 4.527 -0.001 0.000 0.320 18 F C 0.179 175.972 175.800 -0.012 0.000 1.060 18 F CA -0.974 57.017 58.000 -0.014 0.000 0.940 18 F CB 1.545 40.522 39.000 -0.039 0.000 1.268 18 F HN -0.471 nan 8.300 nan 0.000 0.475 19 Q N 0.337 120.238 119.800 0.169 0.000 2.375 19 Q HA 0.427 4.766 4.340 -0.001 0.000 0.271 19 Q C -1.119 174.942 176.000 0.103 0.000 1.074 19 Q CA -0.935 54.932 55.803 0.107 0.000 0.808 19 Q CB 2.571 31.355 28.738 0.077 0.000 1.327 19 Q HN 0.585 nan 8.270 nan 0.000 0.441 20 T N 2.235 116.832 114.554 0.072 0.000 2.834 20 T HA 0.104 4.453 4.350 -0.001 0.000 0.298 20 T C -1.051 173.693 174.700 0.072 0.000 0.966 20 T CA 0.287 62.422 62.100 0.059 0.000 1.141 20 T CB -0.028 68.847 68.868 0.012 0.000 0.905 20 T HN 0.306 nan 8.240 nan 0.000 0.535 21 Y N 3.951 124.236 120.300 -0.026 0.000 2.335 21 Y HA 0.338 4.887 4.550 -0.002 0.000 0.338 21 Y C -0.054 175.810 175.900 -0.061 0.000 0.977 21 Y CA -1.079 56.997 58.100 -0.039 0.000 1.114 21 Y CB 0.893 39.314 38.460 -0.064 0.000 1.182 21 Y HN 0.540 nan 8.280 nan 0.000 0.463 22 N N 5.133 123.525 118.700 -0.512 0.000 2.546 22 N HA 0.273 5.012 4.740 -0.001 0.000 0.238 22 N C -0.045 175.093 175.510 -0.619 0.000 0.984 22 N CA -0.142 52.652 53.050 -0.427 0.000 0.935 22 N CB 1.645 39.948 38.487 -0.307 0.000 1.122 22 N HN 0.919 nan 8.380 nan 0.000 0.510 23 G N 0.221 108.580 108.800 -0.735 0.000 2.531 23 G HA2 0.003 3.962 3.960 -0.001 0.000 0.281 23 G HA3 0.003 3.962 3.960 -0.001 0.000 0.281 23 G C -0.246 174.277 174.900 -0.628 0.000 1.382 23 G CA -0.249 44.331 45.100 -0.867 0.000 1.045 23 G HN 0.365 nan 8.290 nan 0.000 0.533 24 D N -0.496 119.758 120.400 -0.244 0.000 2.441 24 D HA 0.386 5.026 4.640 -0.001 0.000 0.243 24 D C 1.320 177.753 176.300 0.223 0.000 1.257 24 D CA 1.153 55.188 54.000 0.057 0.000 1.027 24 D CB -0.467 40.456 40.800 0.206 0.000 1.084 24 D HN 0.916 nan 8.370 nan 0.000 0.514 25 G N 2.878 111.720 108.800 0.070 0.000 2.175 25 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 25 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 25 G C 0.114 175.067 174.900 0.087 0.000 0.982 25 G CA 0.338 45.522 45.100 0.139 0.000 0.641 25 G HN 0.621 nan 8.290 nan 0.000 0.527 26 F N -0.758 119.190 119.950 -0.004 0.000 2.685 26 F HA 0.888 5.414 4.527 -0.002 0.000 0.315 26 F C -0.582 175.184 175.800 -0.057 0.000 1.126 26 F CA -1.156 56.757 58.000 -0.146 0.000 0.950 26 F CB 1.227 40.170 39.000 -0.095 0.000 1.360 26 F HN 0.315 nan 8.300 nan 0.000 0.469 27 K N 1.884 122.304 120.400 0.034 0.000 2.512 27 K HA 0.894 5.213 4.320 -0.001 0.000 0.263 27 K C -1.940 174.776 176.600 0.193 0.000 0.966 27 K CA -0.979 55.353 56.287 0.076 0.000 0.851 27 K CB 3.118 35.592 32.500 -0.043 0.000 1.395 27 K HN 1.210 nan 8.250 nan 0.000 0.440 28 L N -2.351 119.027 121.223 0.258 0.000 2.775 28 L HA 0.444 4.783 4.340 -0.001 0.000 0.263 28 L C -1.556 175.406 176.870 0.154 0.000 1.017 28 L CA -1.225 53.758 54.840 0.238 0.000 0.891 28 L CB 2.174 44.482 42.059 0.415 0.000 1.482 28 L HN 0.469 nan 8.230 nan 0.000 0.410 29 Q N 2.228 122.078 119.800 0.082 0.000 2.274 29 Q HA 0.601 4.940 4.340 -0.001 0.000 0.256 29 Q C -0.894 175.206 176.000 0.166 0.000 0.927 29 Q CA -0.033 55.811 55.803 0.068 0.000 0.939 29 Q CB 2.104 30.750 28.738 -0.154 0.000 1.201 29 Q HN 0.573 nan 8.270 nan 0.000 0.426 30 I N 4.213 124.880 120.570 0.161 0.000 2.404 30 I HA 0.288 4.457 4.170 -0.001 0.000 0.293 30 I C -2.219 173.875 176.117 -0.037 0.000 0.992 30 I CA -2.586 58.726 61.300 0.021 0.000 1.149 30 I CB 1.986 39.836 38.000 -0.250 0.000 1.315 30 I HN 0.193 nan 8.210 nan 0.000 0.446 31 P HA -0.058 nan 4.420 nan 0.000 0.260 31 P C 0.771 177.791 177.300 -0.466 0.000 1.172 31 P CA 0.264 62.866 63.100 -0.829 0.000 0.760 31 P CB 0.550 31.210 31.700 -1.733 0.000 0.773 32 S N 3.493 119.003 115.700 -0.317 0.000 2.419 32 S HA -0.177 4.292 4.470 -0.001 0.000 0.233 32 S C 1.166 175.771 174.600 0.007 0.000 1.016 32 S CA 1.057 59.203 58.200 -0.089 0.000 0.974 32 S CB -0.595 62.574 63.200 -0.052 0.000 0.786 32 S HN 0.415 nan 8.310 nan 0.000 0.492 33 K N -0.625 119.766 120.400 -0.015 0.000 2.379 33 K HA 0.136 4.455 4.320 -0.001 0.000 0.194 33 K C -0.339 176.460 176.600 0.333 0.000 1.031 33 K CA -0.220 56.149 56.287 0.138 0.000 1.037 33 K CB 0.084 32.651 32.500 0.112 0.000 0.824 33 K HN 0.348 nan 8.250 nan 0.000 0.516 34 W N 2.308 123.651 121.300 0.073 0.000 2.150 34 W HA 0.152 4.812 4.660 -0.001 0.000 0.341 34 W C 0.342 177.015 176.519 0.257 0.000 1.276 34 W CA -0.758 56.678 57.345 0.153 0.000 1.238 34 W CB -0.028 29.555 29.460 0.205 0.000 1.128 34 W HN -0.062 nan 8.180 nan 0.000 0.581 35 N N 3.032 121.913 118.700 0.302 0.000 2.319 35 N HA 0.409 5.148 4.740 -0.001 0.000 0.305 35 N C -2.610 172.699 175.510 -0.334 0.000 1.103 35 N CA -1.904 51.164 53.050 0.031 0.000 0.815 35 N CB 1.465 39.924 38.487 -0.048 0.000 1.288 35 N HN -0.052 nan 8.380 nan 0.000 0.493 36 P HA 0.077 nan 4.420 nan 0.000 0.269 36 P C -0.701 176.367 177.300 -0.387 0.000 1.209 36 P CA -0.080 62.474 63.100 -0.909 0.000 0.776 36 P CB 0.668 31.920 31.700 -0.748 0.000 0.876 37 N N 1.356 119.886 118.700 -0.283 0.000 2.461 37 N HA 0.069 4.808 4.740 -0.001 0.000 0.284 37 N C 0.512 175.962 175.510 -0.100 0.000 1.049 37 N CA -0.460 52.498 53.050 -0.153 0.000 0.889 37 N CB 1.344 39.760 38.487 -0.118 0.000 1.365 37 N HN -0.103 nan 8.380 nan 0.000 0.499 38 K N 1.180 121.533 120.400 -0.077 0.000 2.432 38 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 38 K C 0.033 176.616 176.600 -0.028 0.000 1.038 38 K CA 0.391 56.653 56.287 -0.041 0.000 0.986 38 K CB -0.373 32.107 32.500 -0.033 0.000 0.782 38 K HN 0.605 nan 8.250 nan 0.000 0.485 39 E N 0.833 121.009 120.200 -0.040 0.000 2.366 39 E HA 0.065 4.414 4.350 -0.001 0.000 0.266 39 E C -0.646 175.933 176.600 -0.034 0.000 1.015 39 E CA -0.143 56.232 56.400 -0.041 0.000 0.906 39 E CB 1.065 30.732 29.700 -0.054 0.000 0.979 39 E HN -0.033 nan 8.360 nan 0.000 0.443 40 V N 3.243 123.136 119.914 -0.035 0.000 2.432 40 V HA 0.153 4.272 4.120 -0.001 0.000 0.271 40 V C 1.147 177.186 176.094 -0.092 0.000 1.046 40 V CA 0.662 62.944 62.300 -0.030 0.000 0.945 40 V CB 0.928 32.741 31.823 -0.016 0.000 0.992 40 V HN 0.916 nan 8.190 nan 0.000 0.471 41 E N 4.056 124.170 120.200 -0.143 0.000 2.465 41 E HA 0.247 4.597 4.350 -0.001 0.000 0.209 41 E C -0.059 176.167 176.600 -0.624 0.000 0.951 41 E CA 0.175 56.327 56.400 -0.414 0.000 0.997 41 E CB 0.408 29.761 29.700 -0.578 0.000 1.025 41 E HN 0.722 nan 8.360 nan 0.000 0.500 42 Y N -0.223 120.072 120.300 -0.010 0.000 2.477 42 Y HA 0.498 5.048 4.550 -0.001 0.000 0.347 42 Y C -2.467 173.389 175.900 -0.074 0.000 0.981 42 Y CA -3.355 54.739 58.100 -0.009 0.000 1.033 42 Y CB 2.350 40.848 38.460 0.063 0.000 1.245 42 Y HN -0.121 nan 8.280 nan 0.000 0.455 43 P HA 0.154 nan 4.420 nan 0.000 0.267 43 P C 0.729 177.997 177.300 -0.055 0.000 1.209 43 P CA 0.985 64.001 63.100 -0.140 0.000 0.763 43 P CB 0.880 32.357 31.700 -0.371 0.000 0.816 44 G N 1.987 110.776 108.800 -0.020 0.000 2.175 44 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 44 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 44 G C 0.260 175.181 174.900 0.035 0.000 0.982 44 G CA 0.004 45.107 45.100 0.004 0.000 0.641 44 G HN 0.722 nan 8.290 nan 0.000 0.527 45 Q N 0.477 120.318 119.800 0.069 0.000 2.269 45 Q HA 0.327 4.667 4.340 -0.001 0.000 0.300 45 Q C 1.579 177.632 176.000 0.090 0.000 1.070 45 Q CA 0.811 56.671 55.803 0.094 0.000 0.957 45 Q CB 0.779 29.602 28.738 0.143 0.000 1.131 45 Q HN 1.056 nan 8.270 nan 0.000 0.377 46 V N 2.406 122.385 119.914 0.108 0.000 3.604 46 V HA 0.396 4.515 4.120 -0.001 0.000 0.277 46 V C 0.077 176.299 176.094 0.213 0.000 1.399 46 V CA -0.080 62.321 62.300 0.169 0.000 1.034 46 V CB 0.314 32.281 31.823 0.240 0.000 0.824 46 V HN 0.600 nan 8.190 nan 0.000 0.439 47 L N 1.021 122.353 121.223 0.182 0.000 2.505 47 L HA 0.745 5.084 4.340 -0.001 0.000 0.259 47 L C -1.096 175.882 176.870 0.180 0.000 0.952 47 L CA -0.714 54.249 54.840 0.205 0.000 0.840 47 L CB 2.193 44.402 42.059 0.249 0.000 1.358 47 L HN 0.270 nan 8.230 nan 0.000 0.409 48 R N 3.762 124.373 120.500 0.185 0.000 2.508 48 R HA 0.549 4.888 4.340 -0.001 0.000 0.283 48 R C -2.296 174.090 176.300 0.144 0.000 1.120 48 R CA -0.373 55.832 56.100 0.174 0.000 0.958 48 R CB 1.237 31.590 30.300 0.089 0.000 1.215 48 R HN 0.544 nan 8.270 nan 0.000 0.427 49 F N 2.375 122.386 119.950 0.101 0.000 2.546 49 F HA 0.468 4.995 4.527 -0.000 0.000 0.320 49 F C -0.173 175.667 175.800 0.068 0.000 1.076 49 F CA -0.415 57.676 58.000 0.151 0.000 0.928 49 F CB 2.158 41.334 39.000 0.294 0.000 1.189 49 F HN 0.525 nan 8.300 nan 0.000 0.465 50 E N 0.579 120.793 120.200 0.024 0.000 2.412 50 E HA 0.225 4.574 4.350 -0.001 0.000 0.279 50 E C -1.888 174.274 176.600 -0.729 0.000 0.984 50 E CA -1.030 55.066 56.400 -0.508 0.000 0.788 50 E CB 2.030 31.539 29.700 -0.319 0.000 1.277 50 E HN 0.416 nan 8.360 nan 0.000 0.455 51 D N 1.336 121.013 120.400 -1.206 0.000 2.450 51 D HA -0.036 4.603 4.640 -0.001 0.000 0.247 51 D C 0.627 176.754 176.300 -0.287 0.000 1.162 51 D CA 0.333 53.940 54.000 -0.655 0.000 0.879 51 D CB 0.890 41.438 40.800 -0.421 0.000 1.163 51 D HN 0.650 nan 8.370 nan 0.000 0.472 52 N N 2.840 121.416 118.700 -0.207 0.000 2.272 52 N HA -0.185 4.554 4.740 -0.001 0.000 0.185 52 N C 0.914 176.108 175.510 -0.526 0.000 1.014 52 N CA 1.370 54.167 53.050 -0.422 0.000 0.870 52 N CB -0.047 38.061 38.487 -0.632 0.000 0.975 52 N HN 0.367 nan 8.380 nan 0.000 0.433 53 F N -1.575 118.335 119.950 -0.067 0.000 2.721 53 F HA 0.347 4.874 4.527 -0.000 0.000 0.301 53 F C -0.031 175.741 175.800 -0.047 0.000 1.096 53 F CA -0.335 57.641 58.000 -0.041 0.000 1.308 53 F CB 0.486 39.477 39.000 -0.014 0.000 1.086 53 F HN -0.079 nan 8.300 nan 0.000 0.587 54 D N -0.077 120.354 120.400 0.052 0.000 2.318 54 D HA 0.335 4.974 4.640 -0.001 0.000 0.233 54 D C 0.531 176.774 176.300 -0.094 0.000 1.348 54 D CA -0.068 53.937 54.000 0.007 0.000 0.983 54 D CB 1.134 41.969 40.800 0.058 0.000 1.416 54 D HN 0.020 nan 8.370 nan 0.000 0.558 55 A N 2.211 124.973 122.820 -0.097 0.000 2.172 55 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 55 A C 1.801 179.317 177.584 -0.113 0.000 1.154 55 A CA 1.432 53.389 52.037 -0.133 0.000 0.701 55 A CB -0.263 18.677 19.000 -0.100 0.000 0.789 55 A HN 0.537 nan 8.150 nan 0.000 0.465 56 T N 0.210 114.725 114.554 -0.064 0.000 2.962 56 T HA -0.007 4.342 4.350 -0.001 0.000 0.270 56 T C 0.917 175.599 174.700 -0.030 0.000 1.088 56 T CA 1.086 63.172 62.100 -0.023 0.000 1.127 56 T CB -0.134 68.746 68.868 0.019 0.000 0.883 56 T HN 0.338 nan 8.240 nan 0.000 0.493 57 S N 2.992 118.625 115.700 -0.111 0.000 2.400 57 S HA 0.446 4.915 4.470 -0.001 0.000 0.295 57 S C 0.045 174.282 174.600 -0.605 0.000 1.113 57 S CA -0.893 57.188 58.200 -0.198 0.000 1.064 57 S CB 0.007 63.115 63.200 -0.153 0.000 0.990 57 S HN 0.745 nan 8.310 nan 0.000 0.502 58 N N 0.590 119.107 118.700 -0.304 0.000 2.823 58 N HA 0.609 5.348 4.740 -0.001 0.000 0.251 58 N C -1.741 173.919 175.510 0.249 0.000 1.392 58 N CA -0.910 52.011 53.050 -0.215 0.000 0.864 58 N CB 1.412 39.840 38.487 -0.098 0.000 1.481 58 N HN 0.265 nan 8.380 nan 0.000 0.508 59 V N 0.313 120.453 119.914 0.376 0.000 2.709 59 V HA 0.808 4.927 4.120 -0.001 0.000 0.308 59 V C -1.294 174.930 176.094 0.217 0.000 1.062 59 V CA -0.672 61.823 62.300 0.326 0.000 0.901 59 V CB 1.155 33.219 31.823 0.401 0.000 1.003 59 V HN 0.872 nan 8.190 nan 0.000 0.425 60 I N 4.997 125.620 120.570 0.088 0.000 2.740 60 I HA 0.883 5.052 4.170 -0.001 0.000 0.303 60 I C -0.960 175.107 176.117 -0.084 0.000 1.044 60 I CA -0.677 60.648 61.300 0.042 0.000 1.064 60 I CB 2.227 40.246 38.000 0.033 0.000 1.249 60 I HN 0.304 nan 8.210 nan 0.000 0.433 61 V N 3.654 123.518 119.914 -0.084 0.000 2.540 61 V HA 0.905 5.024 4.120 -0.001 0.000 0.302 61 V C -0.011 175.997 176.094 -0.145 0.000 1.035 61 V CA -0.402 61.747 62.300 -0.252 0.000 0.873 61 V CB 1.372 32.941 31.823 -0.424 0.000 0.992 61 V HN 1.114 nan 8.190 nan 0.000 0.428 62 A N 5.857 128.579 122.820 -0.163 0.000 2.356 62 A HA 0.927 5.246 4.320 -0.001 0.000 0.310 62 A C -1.029 176.504 177.584 -0.085 0.000 1.075 62 A CA -0.491 51.508 52.037 -0.063 0.000 0.746 62 A CB 1.075 20.071 19.000 -0.007 0.000 1.221 62 A HN 0.747 nan 8.150 nan 0.000 0.443 63 I N 2.379 122.903 120.570 -0.077 0.000 2.436 63 I HA 0.532 4.702 4.170 -0.001 0.000 0.289 63 I C 0.001 176.053 176.117 -0.107 0.000 1.010 63 I CA -0.358 60.835 61.300 -0.178 0.000 1.098 63 I CB 2.498 40.372 38.000 -0.211 0.000 1.266 63 I HN 0.769 nan 8.210 nan 0.000 0.434 64 T N 2.915 117.405 114.554 -0.106 0.000 2.906 64 T HA 0.597 4.947 4.350 -0.001 0.000 0.295 64 T C -2.941 171.738 174.700 -0.034 0.000 1.061 64 T CA -2.404 59.675 62.100 -0.036 0.000 1.000 64 T CB 1.957 70.841 68.868 0.026 0.000 1.103 64 T HN 0.109 nan 8.240 nan 0.000 0.486 65 P HA 0.442 nan 4.420 nan 0.000 0.271 65 P C -0.505 176.812 177.300 0.030 0.000 1.216 65 P CA 0.011 63.112 63.100 0.002 0.000 0.776 65 P CB 0.697 32.400 31.700 0.005 0.000 0.881 66 T N 0.089 114.660 114.554 0.028 0.000 2.923 66 T HA 0.234 4.583 4.350 -0.001 0.000 0.311 66 T C 0.326 175.027 174.700 0.003 0.000 1.183 66 T CA -0.599 61.521 62.100 0.034 0.000 1.020 66 T CB 0.843 69.758 68.868 0.079 0.000 1.165 66 T HN 0.440 nan 8.240 nan 0.000 0.482 67 D N 2.205 122.592 120.400 -0.022 0.000 2.349 67 D HA 0.061 4.700 4.640 -0.001 0.000 0.215 67 D C 0.313 176.579 176.300 -0.058 0.000 1.016 67 D CA 0.035 54.015 54.000 -0.034 0.000 0.870 67 D CB 0.345 41.122 40.800 -0.038 0.000 0.917 67 D HN 0.417 nan 8.370 nan 0.000 0.524 68 K N 0.418 120.766 120.400 -0.088 0.000 2.180 68 K HA 0.153 4.473 4.320 -0.001 0.000 0.251 68 K C 1.077 177.638 176.600 -0.065 0.000 1.014 68 K CA -0.370 55.844 56.287 -0.122 0.000 0.913 68 K CB 1.141 33.498 32.500 -0.238 0.000 1.008 68 K HN -0.185 nan 8.250 nan 0.000 0.490 69 K N 0.025 120.382 120.400 -0.071 0.000 2.399 69 K HA 0.088 4.407 4.320 -0.001 0.000 0.196 69 K C 0.440 177.003 176.600 -0.062 0.000 1.103 69 K CA 0.251 56.509 56.287 -0.049 0.000 0.986 69 K CB 1.177 33.651 32.500 -0.043 0.000 0.952 69 K HN 0.464 nan 8.250 nan 0.000 0.541 70 S N -0.057 115.592 115.700 -0.085 0.000 2.564 70 S HA 0.317 4.786 4.470 -0.001 0.000 0.274 70 S C 0.443 174.962 174.600 -0.135 0.000 1.124 70 S CA -0.641 57.487 58.200 -0.120 0.000 0.869 70 S CB 1.362 64.493 63.200 -0.115 0.000 1.105 70 S HN 0.017 nan 8.310 nan 0.000 0.472 71 I N 3.639 124.059 120.570 -0.250 0.000 2.423 71 I HA -0.102 4.067 4.170 -0.001 0.000 0.254 71 I C 2.456 178.361 176.117 -0.353 0.000 1.151 71 I CA 2.606 63.692 61.300 -0.357 0.000 1.421 71 I CB -0.375 37.137 38.000 -0.814 0.000 1.079 71 I HN 0.936 nan 8.210 nan 0.000 0.431 72 T N -3.035 111.319 114.554 -0.334 0.000 2.977 72 T HA -0.144 4.206 4.350 -0.001 0.000 0.271 72 T C 1.569 176.295 174.700 0.043 0.000 1.105 72 T CA 1.218 63.272 62.100 -0.077 0.000 1.116 72 T CB -0.609 68.254 68.868 -0.009 0.000 0.878 72 T HN 0.282 nan 8.240 nan 0.000 0.509 73 D N 0.721 121.105 120.400 -0.028 0.000 2.263 73 D HA 0.008 4.647 4.640 -0.001 0.000 0.208 73 D C 1.214 177.468 176.300 -0.077 0.000 0.971 73 D CA 0.603 54.553 54.000 -0.083 0.000 0.867 73 D CB -0.471 40.212 40.800 -0.195 0.000 0.929 73 D HN 0.487 nan 8.370 nan 0.000 0.492 74 F N 0.222 120.207 119.950 0.059 0.000 2.558 74 F HA 0.182 4.708 4.527 -0.001 0.000 0.298 74 F C 1.964 177.861 175.800 0.162 0.000 1.119 74 F CA 0.762 58.851 58.000 0.147 0.000 1.451 74 F CB 0.043 39.213 39.000 0.284 0.000 1.091 74 F HN 0.043 nan 8.300 nan 0.000 0.563 75 G N -0.273 108.718 108.800 0.318 0.000 2.445 75 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.212 75 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.212 75 G C -0.148 174.949 174.900 0.328 0.000 1.217 75 G CA -0.475 44.777 45.100 0.254 0.000 1.002 75 G HN 0.503 nan 8.290 nan 0.000 0.574 76 S N 0.883 116.705 115.700 0.203 0.000 2.600 76 S HA 0.535 5.004 4.470 -0.001 0.000 0.265 76 S C -0.994 173.615 174.600 0.015 0.000 1.325 76 S CA 0.083 58.325 58.200 0.070 0.000 1.002 76 S CB 1.614 64.819 63.200 0.008 0.000 0.921 76 S HN 0.476 nan 8.310 nan 0.000 0.554 77 P HA -0.132 nan 4.420 nan 0.000 0.216 77 P C 1.237 178.549 177.300 0.019 0.000 1.150 77 P CA 1.443 64.333 63.100 -0.351 0.000 0.843 77 P CB -0.006 31.378 31.700 -0.527 0.000 0.787 78 E N -0.521 119.664 120.200 -0.025 0.000 2.106 78 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 78 E C 2.149 178.759 176.600 0.017 0.000 0.984 78 E CA 0.924 57.320 56.400 -0.006 0.000 0.806 78 E CB -0.361 29.327 29.700 -0.019 0.000 0.750 78 E HN 0.439 nan 8.360 nan 0.000 0.458 79 Q N -0.056 119.786 119.800 0.069 0.000 2.119 79 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 79 Q C 2.003 178.084 176.000 0.135 0.000 0.972 79 Q CA 1.130 56.994 55.803 0.102 0.000 0.847 79 Q CB -0.195 28.630 28.738 0.144 0.000 0.903 79 Q HN 0.245 nan 8.270 nan 0.000 0.433 80 F N 1.246 121.227 119.950 0.051 0.000 2.075 80 F HA -0.239 4.287 4.527 -0.001 0.000 0.297 80 F C 1.859 177.542 175.800 -0.196 0.000 1.113 80 F CA 1.123 59.064 58.000 -0.098 0.000 1.218 80 F CB -0.433 38.508 39.000 -0.098 0.000 0.984 80 F HN 0.062 nan 8.300 nan 0.000 0.472 81 L N 0.068 121.033 121.223 -0.430 0.000 2.079 81 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 81 L C 2.621 179.233 176.870 -0.430 0.000 1.081 81 L CA 2.154 56.665 54.840 -0.549 0.000 0.752 81 L CB -1.374 40.544 42.059 -0.235 0.000 0.896 81 L HN 0.332 nan 8.230 nan 0.000 0.433 82 S N -1.152 114.402 115.700 -0.244 0.000 2.400 82 S HA -0.244 4.225 4.470 -0.001 0.000 0.232 82 S C 1.892 176.389 174.600 -0.172 0.000 1.025 82 S CA 1.640 59.744 58.200 -0.160 0.000 0.993 82 S CB -0.171 62.988 63.200 -0.068 0.000 0.808 82 S HN 0.703 nan 8.310 nan 0.000 0.478 83 Q N -0.051 119.622 119.800 -0.211 0.000 2.389 83 Q HA 0.086 4.425 4.340 -0.001 0.000 0.204 83 Q C 0.983 176.836 176.000 -0.244 0.000 0.944 83 Q CA 0.849 56.578 55.803 -0.124 0.000 0.908 83 Q CB 0.428 29.210 28.738 0.073 0.000 1.002 83 Q HN 0.611 nan 8.270 nan 0.000 0.493 84 V N -1.792 117.781 119.914 -0.567 0.000 2.854 84 V HA 0.139 4.258 4.120 -0.001 0.000 0.366 84 V C 0.257 175.790 176.094 -0.935 0.000 1.322 84 V CA -0.219 61.561 62.300 -0.866 0.000 1.243 84 V CB 0.001 31.200 31.823 -1.040 0.000 1.337 84 V HN 0.119 nan 8.190 nan 0.000 0.585 85 D N 0.422 120.528 120.400 -0.490 0.000 2.392 85 D HA -0.219 4.420 4.640 -0.001 0.000 0.228 85 D C 1.480 177.659 176.300 -0.202 0.000 1.003 85 D CA 1.054 54.865 54.000 -0.316 0.000 0.917 85 D CB -0.661 40.037 40.800 -0.170 0.000 0.890 85 D HN 0.731 nan 8.370 nan 0.000 0.532 86 Y N -0.293 119.979 120.300 -0.047 0.000 2.483 86 Y HA 0.044 4.594 4.550 -0.001 0.000 0.291 86 Y C 1.925 177.877 175.900 0.087 0.000 1.143 86 Y CA 0.225 58.333 58.100 0.013 0.000 1.289 86 Y CB -0.954 37.520 38.460 0.024 0.000 0.983 86 Y HN -0.027 nan 8.280 nan 0.000 0.556 87 L N 0.207 121.336 121.223 -0.157 0.000 2.265 87 L HA -0.129 4.211 4.340 -0.001 0.000 0.215 87 L C 1.692 178.591 176.870 0.049 0.000 1.117 87 L CA 1.008 55.812 54.840 -0.059 0.000 0.782 87 L CB -0.312 41.551 42.059 -0.327 0.000 0.914 87 L HN 0.363 nan 8.230 nan 0.000 0.441 88 L N -1.120 120.098 121.223 -0.008 0.000 2.607 88 L HA 0.341 4.680 4.340 -0.001 0.000 0.228 88 L C 1.022 177.911 176.870 0.032 0.000 1.123 88 L CA 0.178 55.016 54.840 -0.004 0.000 0.890 88 L CB -0.182 41.840 42.059 -0.060 0.000 1.103 88 L HN 0.358 nan 8.230 nan 0.000 0.468 89 G N -0.128 108.719 108.800 0.078 0.000 2.378 89 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.198 89 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.198 89 G C -0.042 174.880 174.900 0.038 0.000 1.223 89 G CA -0.477 44.652 45.100 0.049 0.000 1.088 89 G HN 0.313 nan 8.290 nan 0.000 0.530 109 A N 5.048 127.851 122.820 -0.028 0.000 2.063 109 A HA 0.584 4.903 4.320 -0.001 0.000 0.211 109 A C 0.506 178.073 177.584 -0.029 0.000 1.177 109 A CA 0.819 52.841 52.037 -0.025 0.000 0.759 109 A CB 0.276 19.263 19.000 -0.022 0.000 0.857 109 A HN 0.634 nan 8.150 nan 0.000 0.468 110 I N -0.052 120.495 120.570 -0.038 0.000 2.499 110 I HA 0.551 4.721 4.170 -0.001 0.000 0.288 110 I C -0.652 175.432 176.117 -0.055 0.000 1.048 110 I CA -0.529 60.745 61.300 -0.043 0.000 1.062 110 I CB 2.190 40.164 38.000 -0.043 0.000 1.238 110 I HN 0.113 nan 8.210 nan 0.000 0.426 111 A N 5.949 128.737 122.820 -0.053 0.000 2.411 111 A HA 0.667 4.986 4.320 -0.001 0.000 0.285 111 A C -1.274 176.275 177.584 -0.058 0.000 1.129 111 A CA -0.709 51.290 52.037 -0.063 0.000 0.736 111 A CB 0.664 19.627 19.000 -0.061 0.000 1.186 111 A HN 0.635 nan 8.150 nan 0.000 0.445 112 N N 1.592 120.254 118.700 -0.064 0.000 2.372 112 N HA 0.367 5.107 4.740 -0.001 0.000 0.285 112 N C -0.701 174.779 175.510 -0.049 0.000 1.008 112 N CA -0.394 52.626 53.050 -0.050 0.000 0.880 112 N CB 2.181 40.641 38.487 -0.044 0.000 1.239 112 N HN 0.278 nan 8.380 nan 0.000 0.484 113 V N 3.647 123.538 119.914 -0.039 0.000 2.439 113 V HA 0.100 4.219 4.120 -0.001 0.000 0.271 113 V C 1.724 177.809 176.094 -0.015 0.000 1.040 113 V CA -0.070 62.213 62.300 -0.029 0.000 1.002 113 V CB 0.228 32.035 31.823 -0.028 0.000 1.000 113 V HN 0.583 nan 8.190 nan 0.000 0.477 114 L N 3.441 124.660 121.223 -0.006 0.000 2.071 114 L HA 0.194 4.533 4.340 -0.001 0.000 0.201 114 L C 0.600 177.481 176.870 0.019 0.000 1.076 114 L CA 1.027 55.874 54.840 0.011 0.000 0.755 114 L CB 0.047 42.122 42.059 0.027 0.000 0.915 114 L HN 0.591 nan 8.230 nan 0.000 0.445 115 E N -1.306 118.909 120.200 0.025 0.000 2.408 115 E HA 0.436 4.785 4.350 -0.001 0.000 0.275 115 E C -0.765 175.851 176.600 0.027 0.000 0.935 115 E CA -0.583 55.833 56.400 0.026 0.000 0.775 115 E CB 2.141 31.862 29.700 0.036 0.000 1.277 115 E HN 0.071 nan 8.360 nan 0.000 0.455 116 T N -2.168 112.397 114.554 0.018 0.000 2.887 116 T HA 0.866 5.215 4.350 -0.001 0.000 0.292 116 T C -0.512 174.211 174.700 0.039 0.000 1.087 116 T CA -0.790 61.325 62.100 0.024 0.000 1.009 116 T CB 1.808 70.653 68.868 -0.039 0.000 1.203 116 T HN 0.305 nan 8.240 nan 0.000 0.518 117 S N -0.325 115.434 115.700 0.098 0.000 2.615 117 S HA 0.830 5.299 4.470 -0.001 0.000 0.269 117 S C -1.184 173.582 174.600 0.277 0.000 1.161 117 S CA -0.217 58.063 58.200 0.133 0.000 0.817 117 S CB 1.522 64.765 63.200 0.071 0.000 1.131 117 S HN 1.534 nan 8.310 nan 0.000 0.467 118 T N -0.300 114.419 114.554 0.275 0.000 2.896 118 T HA 0.926 5.275 4.350 -0.001 0.000 0.297 118 T C -0.647 174.273 174.700 0.366 0.000 1.108 118 T CA -0.290 62.049 62.100 0.398 0.000 1.004 118 T CB 1.354 70.413 68.868 0.318 0.000 1.159 118 T HN 1.389 nan 8.240 nan 0.000 0.499 119 A N 1.083 124.167 122.820 0.440 0.000 2.594 119 A HA 0.802 5.121 4.320 -0.001 0.000 0.291 119 A C -1.259 176.496 177.584 0.285 0.000 1.105 119 A CA -0.933 51.286 52.037 0.304 0.000 0.694 119 A CB 1.549 20.723 19.000 0.290 0.000 1.291 119 A HN 0.873 nan 8.150 nan 0.000 0.410 120 E N 0.403 120.713 120.200 0.185 0.000 2.185 120 E HA 0.540 4.890 4.350 -0.001 0.000 0.261 120 E C -1.584 175.094 176.600 0.130 0.000 0.879 120 E CA -0.562 55.943 56.400 0.175 0.000 0.756 120 E CB 2.165 31.930 29.700 0.107 0.000 1.152 120 E HN 0.371 nan 8.360 nan 0.000 0.416 121 V N 1.559 121.584 119.914 0.185 0.000 2.525 121 V HA 0.467 4.586 4.120 -0.001 0.000 0.299 121 V C 0.746 176.915 176.094 0.125 0.000 1.034 121 V CA -0.423 61.931 62.300 0.089 0.000 0.863 121 V CB 1.518 33.300 31.823 -0.068 0.000 0.999 121 V HN 0.970 nan 8.190 nan 0.000 0.423 122 G N 3.273 112.106 108.800 0.054 0.000 2.273 122 G HA2 0.082 4.041 3.960 -0.001 0.000 0.280 122 G HA3 0.082 4.041 3.960 -0.001 0.000 0.280 122 G C 1.158 176.080 174.900 0.037 0.000 1.047 122 G CA 0.664 45.786 45.100 0.037 0.000 0.869 122 G HN 2.456 nan 8.290 nan 0.000 0.502 123 G N -1.716 107.108 108.800 0.040 0.000 2.155 123 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 123 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 123 G C 0.320 175.232 174.900 0.021 0.000 0.983 123 G CA 1.188 46.304 45.100 0.027 0.000 0.676 123 G HN 1.001 nan 8.290 nan 0.000 0.528 124 K N 0.145 120.575 120.400 0.050 0.000 2.259 124 K HA 0.494 4.813 4.320 -0.001 0.000 0.252 124 K C 0.188 176.800 176.600 0.020 0.000 0.936 124 K CA -0.617 55.661 56.287 -0.016 0.000 0.810 124 K CB 1.683 34.136 32.500 -0.078 0.000 1.143 124 K HN 0.409 nan 8.250 nan 0.000 0.427 125 Q N 1.503 121.238 119.800 -0.108 0.000 2.243 125 Q HA 0.345 4.684 4.340 -0.001 0.000 0.252 125 Q C -1.017 174.824 176.000 -0.266 0.000 0.909 125 Q CA -0.320 55.445 55.803 -0.065 0.000 0.922 125 Q CB 0.844 29.524 28.738 -0.097 0.000 1.215 125 Q HN 0.345 nan 8.270 nan 0.000 0.427 126 Y N 0.855 121.110 120.300 -0.075 0.000 2.409 126 Y HA 0.381 4.931 4.550 -0.002 0.000 0.343 126 Y C -0.907 174.915 175.900 -0.130 0.000 0.973 126 Y CA -0.877 57.105 58.100 -0.196 0.000 1.064 126 Y CB 1.165 39.508 38.460 -0.194 0.000 1.207 126 Y HN 0.497 nan 8.280 nan 0.000 0.452 127 Y N 2.157 122.237 120.300 -0.368 0.000 2.387 127 Y HA 0.478 5.027 4.550 -0.001 0.000 0.336 127 Y C -0.999 174.581 175.900 -0.534 0.000 1.067 127 Y CA -2.054 55.851 58.100 -0.324 0.000 1.114 127 Y CB 1.149 39.424 38.460 -0.309 0.000 1.208 127 Y HN 0.486 nan 8.280 nan 0.000 0.458 128 Y N 2.682 123.079 120.300 0.162 0.000 2.442 128 Y HA 0.659 5.208 4.550 -0.001 0.000 0.344 128 Y C -1.122 174.807 175.900 0.048 0.000 0.976 128 Y CA -0.999 57.162 58.100 0.102 0.000 1.040 128 Y CB 1.700 40.210 38.460 0.083 0.000 1.228 128 Y HN 0.286 nan 8.280 nan 0.000 0.451 129 L N 1.933 123.266 121.223 0.184 0.000 2.422 129 L HA 0.671 5.010 4.340 -0.001 0.000 0.264 129 L C -0.363 176.560 176.870 0.088 0.000 0.984 129 L CA -0.574 54.327 54.840 0.102 0.000 0.819 129 L CB 2.455 44.550 42.059 0.059 0.000 1.330 129 L HN 0.577 nan 8.230 nan 0.000 0.410 130 S N 2.333 118.070 115.700 0.062 0.000 2.472 130 S HA 0.903 5.372 4.470 -0.001 0.000 0.303 130 S C -0.833 173.768 174.600 0.001 0.000 1.099 130 S CA -0.326 57.902 58.200 0.047 0.000 1.077 130 S CB 0.583 63.829 63.200 0.075 0.000 1.031 130 S HN 0.421 nan 8.310 nan 0.000 0.487 131 I N 3.680 124.227 120.570 -0.038 0.000 2.647 131 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 131 I C -1.191 174.841 176.117 -0.141 0.000 1.078 131 I CA -0.768 60.487 61.300 -0.075 0.000 1.048 131 I CB 2.124 40.078 38.000 -0.076 0.000 1.239 131 I HN 0.525 nan 8.210 nan 0.000 0.421 132 L N 5.410 126.540 121.223 -0.155 0.000 2.305 132 L HA 0.732 5.072 4.340 -0.001 0.000 0.284 132 L C -0.100 176.655 176.870 -0.191 0.000 1.013 132 L CA 0.202 54.893 54.840 -0.249 0.000 0.819 132 L CB 1.515 43.431 42.059 -0.239 0.000 1.227 132 L HN 0.791 nan 8.230 nan 0.000 0.417 133 T N 2.303 116.731 114.554 -0.209 0.000 2.885 133 T HA 0.749 5.098 4.350 -0.001 0.000 0.285 133 T C -0.219 174.398 174.700 -0.138 0.000 1.019 133 T CA -0.908 61.108 62.100 -0.140 0.000 1.010 133 T CB 1.659 70.466 68.868 -0.102 0.000 1.022 133 T HN 0.637 nan 8.240 nan 0.000 0.466 134 R N 0.998 121.442 120.500 -0.094 0.000 2.686 134 R HA 0.628 4.967 4.340 -0.001 0.000 0.283 134 R C -0.051 176.220 176.300 -0.049 0.000 0.978 134 R CA -0.834 55.222 56.100 -0.073 0.000 0.897 134 R CB 2.341 32.603 30.300 -0.063 0.000 1.192 134 R HN 0.981 nan 8.270 nan 0.000 0.457 135 T N -1.604 112.928 114.554 -0.038 0.000 2.897 135 T HA 0.374 4.724 4.350 -0.001 0.000 0.278 135 T C 1.260 175.947 174.700 -0.021 0.000 0.981 135 T CA -0.331 61.753 62.100 -0.027 0.000 0.973 135 T CB 1.590 70.445 68.868 -0.022 0.000 1.092 135 T HN 0.591 nan 8.240 nan 0.000 0.543 136 A N -0.141 122.669 122.820 -0.017 0.000 2.121 136 A HA 0.058 4.378 4.320 -0.001 0.000 0.218 136 A C 1.161 178.739 177.584 -0.010 0.000 1.154 136 A CA 0.743 52.772 52.037 -0.013 0.000 0.679 136 A CB -0.814 18.179 19.000 -0.012 0.000 0.795 136 A HN 0.902 nan 8.150 nan 0.000 0.458 142 G N -0.196 108.583 108.800 -0.034 0.000 2.539 142 G HA2 0.526 4.485 3.960 -0.001 0.000 0.258 142 G HA3 0.526 4.485 3.960 -0.001 0.000 0.258 142 G C -0.550 174.213 174.900 -0.227 0.000 1.202 142 G CA -0.264 44.736 45.100 -0.167 0.000 0.851 142 G HN 0.475 nan 8.290 nan 0.000 0.556 143 K N 0.525 120.745 120.400 -0.299 0.000 2.206 143 K HA 0.305 4.624 4.320 -0.001 0.000 0.264 143 K C -1.173 175.136 176.600 -0.484 0.000 0.967 143 K CA -0.611 55.529 56.287 -0.246 0.000 0.844 143 K CB 1.367 33.801 32.500 -0.111 0.000 1.099 143 K HN 0.595 nan 8.250 nan 0.000 0.441 144 H N 1.941 120.802 119.070 -0.348 0.000 2.597 144 H HA 0.198 4.753 4.556 -0.001 0.000 0.303 144 H C -0.589 174.536 175.328 -0.338 0.000 1.057 144 H CA -0.433 55.257 56.048 -0.597 0.000 1.261 144 H CB 0.870 29.726 29.762 -1.509 0.000 1.397 144 H HN 0.279 nan 8.280 nan 0.000 0.461 145 Q N 2.588 122.301 119.800 -0.146 0.000 2.377 145 Q HA 0.526 4.865 4.340 -0.001 0.000 0.271 145 Q C -0.961 175.038 176.000 -0.002 0.000 1.077 145 Q CA -0.983 54.793 55.803 -0.044 0.000 0.820 145 Q CB 3.208 31.913 28.738 -0.056 0.000 1.347 145 Q HN 0.468 nan 8.270 nan 0.000 0.444 146 L N 1.843 123.095 121.223 0.049 0.000 2.409 146 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 146 L C -1.459 175.445 176.870 0.056 0.000 0.980 146 L CA -0.906 53.982 54.840 0.080 0.000 0.826 146 L CB 1.989 44.132 42.059 0.140 0.000 1.268 146 L HN 0.409 nan 8.230 nan 0.000 0.407 147 V N 3.082 123.030 119.914 0.056 0.000 2.459 147 V HA 0.562 4.681 4.120 -0.001 0.000 0.295 147 V C -0.111 176.020 176.094 0.062 0.000 1.029 147 V CA -0.351 61.963 62.300 0.022 0.000 0.874 147 V CB 2.001 33.829 31.823 0.009 0.000 0.985 147 V HN 0.765 nan 8.190 nan 0.000 0.438 148 T N 3.960 118.509 114.554 -0.009 0.000 2.829 148 T HA 0.827 5.176 4.350 -0.001 0.000 0.280 148 T C -0.340 174.298 174.700 -0.104 0.000 0.999 148 T CA -0.344 61.724 62.100 -0.055 0.000 0.983 148 T CB 1.725 70.654 68.868 0.102 0.000 0.968 148 T HN 0.995 nan 8.240 nan 0.000 0.446 149 A N 2.021 124.747 122.820 -0.156 0.000 2.549 149 A HA 0.911 5.231 4.320 -0.001 0.000 0.297 149 A C -0.445 176.960 177.584 -0.299 0.000 1.061 149 A CA -0.754 51.158 52.037 -0.209 0.000 0.690 149 A CB 2.271 20.991 19.000 -0.467 0.000 1.287 149 A HN 0.756 nan 8.150 nan 0.000 0.402 150 T N -0.222 114.201 114.554 -0.219 0.000 2.802 150 T HA 0.595 4.944 4.350 -0.001 0.000 0.311 150 T C -1.854 172.781 174.700 -0.108 0.000 1.405 150 T CA -0.236 61.638 62.100 -0.376 0.000 1.016 150 T CB 1.475 69.859 68.868 -0.806 0.000 1.352 150 T HN 1.070 nan 8.240 nan 0.000 0.498 151 V N 3.537 123.370 119.914 -0.135 0.000 2.540 151 V HA 0.801 4.921 4.120 -0.001 0.000 0.302 151 V C -0.477 175.634 176.094 0.029 0.000 1.035 151 V CA -0.719 61.604 62.300 0.037 0.000 0.873 151 V CB 1.789 33.616 31.823 0.007 0.000 0.992 151 V HN 0.936 nan 8.190 nan 0.000 0.428 152 N N 1.951 120.756 118.700 0.176 0.000 2.555 152 N HA 0.369 5.108 4.740 -0.001 0.000 0.265 152 N C -0.991 174.635 175.510 0.193 0.000 1.135 152 N CA -0.350 52.773 53.050 0.123 0.000 0.925 152 N CB 1.696 40.197 38.487 0.025 0.000 1.662 152 N HN 0.574 nan 8.380 nan 0.000 0.489 153 D N 2.437 122.898 120.400 0.103 0.000 2.708 153 D HA -0.134 4.506 4.640 -0.001 0.000 0.236 153 D C 0.747 177.099 176.300 0.087 0.000 1.146 153 D CA 2.168 56.224 54.000 0.094 0.000 0.662 153 D CB -1.277 39.592 40.800 0.115 0.000 1.059 153 D HN 1.087 nan 8.370 nan 0.000 0.428 154 G N -0.690 108.149 108.800 0.064 0.000 2.143 154 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.248 154 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.248 154 G C 0.201 175.120 174.900 0.031 0.000 0.991 154 G CA 0.747 45.871 45.100 0.039 0.000 0.689 154 G HN 0.513 nan 8.290 nan 0.000 0.522 155 K N -0.819 119.609 120.400 0.048 0.000 2.422 155 K HA 0.655 4.974 4.320 -0.001 0.000 0.251 155 K C -0.796 175.786 176.600 -0.031 0.000 0.933 155 K CA -1.118 55.132 56.287 -0.062 0.000 0.798 155 K CB 2.393 34.745 32.500 -0.247 0.000 1.238 155 K HN 0.142 nan 8.250 nan 0.000 0.428 156 L N 3.142 124.333 121.223 -0.054 0.000 2.265 156 L HA 0.375 4.714 4.340 -0.001 0.000 0.288 156 L C -1.600 175.216 176.870 -0.089 0.000 1.058 156 L CA 0.010 54.880 54.840 0.049 0.000 0.809 156 L CB 0.153 42.318 42.059 0.177 0.000 1.179 156 L HN 0.441 nan 8.230 nan 0.000 0.429 157 Y N 5.978 126.312 120.300 0.057 0.000 2.331 157 Y HA 0.591 5.140 4.550 -0.001 0.000 0.338 157 Y C -0.101 175.781 175.900 -0.030 0.000 0.976 157 Y CA -0.405 57.742 58.100 0.079 0.000 1.137 157 Y CB 1.241 39.852 38.460 0.253 0.000 1.172 157 Y HN 0.439 nan 8.280 nan 0.000 0.478 158 I N 3.558 124.095 120.570 -0.056 0.000 2.436 158 I HA 0.345 4.515 4.170 -0.001 0.000 0.289 158 I C -0.976 174.828 176.117 -0.522 0.000 1.010 158 I CA -0.703 60.473 61.300 -0.208 0.000 1.098 158 I CB 1.569 39.520 38.000 -0.081 0.000 1.266 158 I HN 0.579 nan 8.210 nan 0.000 0.434 159 C N 7.053 125.927 119.300 -0.711 0.000 2.345 159 C HA 0.571 5.031 4.460 -0.001 0.000 0.323 159 C C -0.397 174.403 174.990 -0.317 0.000 1.276 159 C CA -0.467 58.135 59.018 -0.693 0.000 1.543 159 C CB 0.595 27.686 27.740 -1.082 0.000 2.211 159 C HN 0.886 nan 8.230 nan 0.000 0.493 160 K N 4.520 124.784 120.400 -0.227 0.000 2.471 160 K HA 0.753 5.072 4.320 -0.001 0.000 0.252 160 K C -0.856 175.731 176.600 -0.021 0.000 0.938 160 K CA -0.189 56.018 56.287 -0.134 0.000 0.796 160 K CB 1.580 33.942 32.500 -0.230 0.000 1.161 160 K HN 0.871 nan 8.250 nan 0.000 0.425 161 A N 3.576 126.435 122.820 0.066 0.000 2.356 161 A HA 0.634 4.953 4.320 -0.001 0.000 0.323 161 A C -1.382 176.305 177.584 0.172 0.000 1.119 161 A CA -0.656 51.491 52.037 0.183 0.000 0.790 161 A CB 1.320 20.475 19.000 0.259 0.000 1.273 161 A HN 0.824 nan 8.150 nan 0.000 0.452 162 Q N -0.254 119.679 119.800 0.222 0.000 2.482 162 Q HA 0.792 5.131 4.340 -0.001 0.000 0.286 162 Q C -1.123 175.013 176.000 0.227 0.000 1.007 162 Q CA -0.866 55.037 55.803 0.167 0.000 0.801 162 Q CB 1.985 30.775 28.738 0.087 0.000 1.455 162 Q HN 1.663 nan 8.270 nan 0.000 0.398 163 A N 0.527 123.474 122.820 0.212 0.000 2.549 163 A HA 0.868 5.187 4.320 -0.001 0.000 0.297 163 A C -0.329 177.396 177.584 0.236 0.000 1.061 163 A CA -0.222 51.967 52.037 0.253 0.000 0.690 163 A CB 1.628 20.868 19.000 0.400 0.000 1.287 163 A HN 0.948 nan 8.150 nan 0.000 0.402 164 G N -0.311 108.616 108.800 0.211 0.000 2.616 164 G HA2 0.398 4.357 3.960 -0.001 0.000 0.268 164 G HA3 0.398 4.357 3.960 -0.001 0.000 0.268 164 G C 0.096 175.189 174.900 0.321 0.000 1.213 164 G CA 0.044 45.273 45.100 0.215 0.000 0.926 164 G HN 0.629 nan 8.290 nan 0.000 0.523 165 D N -0.197 120.392 120.400 0.315 0.000 2.149 165 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 165 D C 2.410 178.909 176.300 0.332 0.000 1.001 165 D CA 1.563 55.780 54.000 0.363 0.000 0.849 165 D CB 0.049 41.008 40.800 0.265 0.000 0.939 165 D HN 0.719 nan 8.370 nan 0.000 0.449 166 K N 0.369 120.929 120.400 0.266 0.000 2.442 166 K HA -0.036 4.283 4.320 -0.001 0.000 0.198 166 K C 1.337 178.181 176.600 0.407 0.000 1.042 166 K CA 0.853 57.294 56.287 0.258 0.000 0.958 166 K CB 0.137 32.736 32.500 0.166 0.000 0.766 166 K HN -0.017 nan 8.250 nan 0.000 0.474 167 R N -0.220 120.529 120.500 0.416 0.000 2.613 167 R HA 0.137 4.476 4.340 -0.001 0.000 0.361 167 R C -0.835 175.628 176.300 0.271 0.000 1.072 167 R CA -0.397 55.949 56.100 0.410 0.000 1.089 167 R CB 0.427 30.914 30.300 0.313 0.000 1.343 167 R HN 0.283 nan 8.270 nan 0.000 0.571 168 W N 2.673 124.026 121.300 0.089 0.000 2.313 168 W HA 0.234 4.893 4.660 -0.002 0.000 0.315 168 W C -1.614 174.926 176.519 0.036 0.000 0.917 168 W CA -0.520 56.746 57.345 -0.131 0.000 1.626 168 W CB 0.380 29.542 29.460 -0.497 0.000 1.574 168 W HN -0.085 nan 8.180 nan 0.000 0.395 169 F N 0.606 120.421 119.950 -0.225 0.000 2.686 169 F HA 0.425 4.951 4.527 -0.002 0.000 0.311 169 F C -0.575 175.083 175.800 -0.236 0.000 1.128 169 F CA -1.499 56.383 58.000 -0.196 0.000 0.946 169 F CB 0.429 39.398 39.000 -0.052 0.000 1.336 169 F HN -0.258 nan 8.300 nan 0.000 0.457 170 K N 1.228 121.635 120.400 0.013 0.000 2.466 170 K HA 0.433 4.752 4.320 -0.001 0.000 0.278 170 K C 0.811 177.399 176.600 -0.020 0.000 1.048 170 K CA 1.164 57.411 56.287 -0.066 0.000 1.088 170 K CB -0.365 32.133 32.500 -0.003 0.000 0.884 170 K HN 2.077 nan 8.250 nan 0.000 0.478 171 G N 2.088 110.784 108.800 -0.172 0.000 2.238 171 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 171 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 171 G C 0.829 175.575 174.900 -0.257 0.000 0.996 171 G CA 0.351 45.371 45.100 -0.134 0.000 0.632 171 G HN 1.413 nan 8.290 nan 0.000 0.503 172 A N -0.078 122.432 122.820 -0.517 0.000 2.324 172 A HA 0.530 4.849 4.320 -0.001 0.000 0.220 172 A C 1.800 179.187 177.584 -0.328 0.000 1.209 172 A CA 1.422 53.211 52.037 -0.414 0.000 0.918 172 A CB -0.036 18.409 19.000 -0.924 0.000 0.959 172 A HN 0.311 nan 8.150 nan 0.000 0.507 173 K N 1.227 121.313 120.400 -0.525 0.000 2.209 173 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 173 K C 1.866 178.319 176.600 -0.245 0.000 1.048 173 K CA 1.619 57.573 56.287 -0.555 0.000 0.940 173 K CB -0.180 31.746 32.500 -0.958 0.000 0.729 173 K HN 0.700 nan 8.250 nan 0.000 0.451 174 K N 0.329 120.534 120.400 -0.326 0.000 2.211 174 K HA -0.142 4.177 4.320 -0.001 0.000 0.204 174 K C 1.434 177.990 176.600 -0.072 0.000 1.047 174 K CA 1.474 57.611 56.287 -0.250 0.000 0.935 174 K CB -0.340 31.961 32.500 -0.331 0.000 0.728 174 K HN -0.022 nan 8.250 nan 0.000 0.452 175 F N 1.121 121.146 119.950 0.125 0.000 2.451 175 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 175 F C 2.006 177.911 175.800 0.175 0.000 1.101 175 F CA 0.357 58.399 58.000 0.069 0.000 1.436 175 F CB -0.158 38.801 39.000 -0.068 0.000 1.074 175 F HN -0.160 nan 8.300 nan 0.000 0.553 176 V N -0.762 119.384 119.914 0.387 0.000 2.521 176 V HA -0.082 4.037 4.120 -0.001 0.000 0.239 176 V C 2.032 178.282 176.094 0.260 0.000 1.053 176 V CA 1.195 63.729 62.300 0.390 0.000 1.073 176 V CB -0.345 31.791 31.823 0.521 0.000 0.746 176 V HN 0.156 nan 8.190 nan 0.000 0.476 177 E N 0.671 120.986 120.200 0.192 0.000 2.046 177 E HA -0.205 4.144 4.350 -0.001 0.000 0.190 177 E C 2.038 178.643 176.600 0.008 0.000 0.982 177 E CA 1.451 57.915 56.400 0.107 0.000 0.800 177 E CB -0.210 29.527 29.700 0.061 0.000 0.756 177 E HN 0.525 nan 8.360 nan 0.000 0.449 178 N N 0.429 119.079 118.700 -0.083 0.000 2.120 178 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 178 N C 1.695 177.087 175.510 -0.197 0.000 1.024 178 N CA 1.906 54.801 53.050 -0.259 0.000 0.852 178 N CB -0.191 37.927 38.487 -0.616 0.000 1.003 178 N HN -0.025 nan 8.380 nan 0.000 0.424 179 T N -0.054 114.478 114.554 -0.037 0.000 2.597 179 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 179 T C 1.833 176.600 174.700 0.111 0.000 1.053 179 T CA 1.969 64.117 62.100 0.081 0.000 1.165 179 T CB -0.872 68.110 68.868 0.190 0.000 0.863 179 T HN 0.453 nan 8.240 nan 0.000 0.427 180 A N 1.545 124.446 122.820 0.134 0.000 1.898 180 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 180 A C 2.610 180.322 177.584 0.212 0.000 1.181 180 A CA 2.194 54.325 52.037 0.157 0.000 0.620 180 A CB -1.194 17.895 19.000 0.148 0.000 0.819 180 A HN 0.656 nan 8.150 nan 0.000 0.442 181 T N -1.667 112.974 114.554 0.145 0.000 3.035 181 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 181 T C 1.822 176.581 174.700 0.099 0.000 1.109 181 T CA 1.589 63.773 62.100 0.140 0.000 1.119 181 T CB -0.609 68.219 68.868 -0.067 0.000 0.900 181 T HN 0.646 nan 8.240 nan 0.000 0.503 182 S N 0.419 116.149 115.700 0.051 0.000 2.522 182 S HA 0.123 4.592 4.470 -0.001 0.000 0.227 182 S C 0.420 175.074 174.600 0.090 0.000 0.986 182 S CA -0.689 57.514 58.200 0.004 0.000 0.929 182 S CB -1.059 62.101 63.200 -0.067 0.000 0.769 182 S HN 0.503 nan 8.310 nan 0.000 0.529 183 F N 3.530 123.513 119.950 0.055 0.000 2.571 183 F HA 0.425 4.951 4.527 -0.002 0.000 0.384 183 F C -0.034 175.815 175.800 0.082 0.000 1.058 183 F CA 0.108 58.170 58.000 0.103 0.000 1.200 183 F CB 0.203 39.274 39.000 0.119 0.000 1.077 183 F HN 0.056 nan 8.300 nan 0.000 0.558 184 S N 5.787 121.170 115.700 -0.528 0.000 2.564 184 S HA 0.534 5.003 4.470 -0.001 0.000 0.274 184 S C -0.765 173.580 174.600 -0.425 0.000 1.124 184 S CA -0.913 57.072 58.200 -0.359 0.000 0.869 184 S CB 1.547 64.612 63.200 -0.225 0.000 1.105 184 S HN 0.590 nan 8.310 nan 0.000 0.472 185 L N 2.130 123.232 121.223 -0.201 0.000 2.483 185 L HA 0.346 4.685 4.340 -0.001 0.000 0.275 185 L C 1.125 177.905 176.870 -0.151 0.000 1.220 185 L CA -0.285 54.408 54.840 -0.245 0.000 0.833 185 L CB 0.129 42.061 42.059 -0.213 0.000 1.102 185 L HN 0.873 nan 8.230 nan 0.000 0.490 186 A N 0.000 122.740 122.820 -0.133 0.000 2.254 186 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 186 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 186 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 186 A HN 0.000 nan 8.150 nan 0.000 0.486