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 5cyt_1_R DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.918 174.900 0.030 0.000 0.946 1 G CA 0.000 45.121 45.100 0.034 0.000 0.502 2 D N 1.342 121.763 120.400 0.035 0.000 2.256 2 D HA 0.311 4.958 4.640 0.011 0.000 0.240 2 D C 1.613 177.944 176.300 0.052 0.000 1.062 2 D CA -0.478 53.541 54.000 0.033 0.000 0.832 2 D CB 2.566 43.381 40.800 0.024 0.000 1.135 2 D HN 0.066 nan 8.370 nan 0.000 0.484 3 V N 2.510 122.460 119.914 0.060 0.000 2.324 3 V HA -0.298 3.829 4.120 0.011 0.000 0.250 3 V C 2.359 178.513 176.094 0.100 0.000 1.060 3 V CA 2.511 64.878 62.300 0.113 0.000 1.042 3 V CB -0.445 31.435 31.823 0.095 0.000 0.650 3 V HN 0.711 nan 8.190 nan 0.000 0.450 4 A N -0.612 122.237 122.820 0.047 0.000 1.930 4 A HA -0.200 4.127 4.320 0.011 0.000 0.217 4 A C 2.282 179.850 177.584 -0.025 0.000 1.175 4 A CA 1.739 53.780 52.037 0.007 0.000 0.627 4 A CB -0.387 18.618 19.000 0.008 0.000 0.815 4 A HN 0.546 nan 8.150 nan 0.000 0.443 5 K N -0.730 119.668 120.400 -0.004 0.000 2.211 5 K HA -0.048 4.279 4.320 0.011 0.000 0.203 5 K C 1.989 178.579 176.600 -0.017 0.000 1.050 5 K CA 0.834 57.115 56.287 -0.009 0.000 0.945 5 K CB -0.266 32.239 32.500 0.008 0.000 0.732 5 K HN 0.469 nan 8.250 nan 0.000 0.451 6 G N 1.515 110.318 108.800 0.006 0.000 2.421 6 G HA2 -0.237 3.730 3.960 0.011 0.000 0.217 6 G HA3 -0.237 3.730 3.960 0.011 0.000 0.217 6 G C 1.402 176.191 174.900 -0.186 0.000 1.143 6 G CA 0.393 45.512 45.100 0.031 0.000 0.784 6 G HN 0.193 nan 8.290 nan 0.000 0.541 7 K N 0.633 120.758 120.400 -0.459 0.000 2.057 7 K HA -0.066 4.261 4.320 0.011 0.000 0.207 7 K C 2.374 178.771 176.600 -0.338 0.000 1.049 7 K CA 1.433 57.183 56.287 -0.894 0.000 0.931 7 K CB -0.168 31.934 32.500 -0.665 0.000 0.714 7 K HN 0.281 nan 8.250 nan 0.000 0.440 8 K N -0.101 120.195 120.400 -0.174 0.000 2.032 8 K HA -0.132 4.195 4.320 0.011 0.000 0.209 8 K C 1.750 178.316 176.600 -0.055 0.000 1.048 8 K CA 1.992 58.228 56.287 -0.084 0.000 0.927 8 K CB -0.116 32.353 32.500 -0.051 0.000 0.712 8 K HN 0.101 nan 8.250 nan 0.000 0.441 9 T N 0.709 115.241 114.554 -0.037 0.000 2.821 9 T HA -0.129 4.228 4.350 0.011 0.000 0.267 9 T C 1.360 176.052 174.700 -0.014 0.000 1.046 9 T CA 1.295 63.391 62.100 -0.006 0.000 1.139 9 T CB -0.344 68.543 68.868 0.030 0.000 0.871 9 T HN 0.293 nan 8.240 nan 0.000 0.454 10 F N 1.729 121.598 119.950 -0.135 0.000 2.095 10 F HA -0.155 4.377 4.527 0.009 0.000 0.298 10 F C 2.222 177.971 175.800 -0.085 0.000 1.104 10 F CA 1.087 59.026 58.000 -0.101 0.000 1.232 10 F CB -0.367 38.566 39.000 -0.111 0.000 0.987 10 F HN -0.093 nan 8.300 nan 0.000 0.475 11 V N 0.145 120.049 119.914 -0.018 0.000 2.427 11 V HA -0.292 3.835 4.120 0.011 0.000 0.248 11 V C 2.308 178.331 176.094 -0.118 0.000 1.051 11 V CA 2.088 64.350 62.300 -0.064 0.000 1.048 11 V CB -0.801 31.024 31.823 0.004 0.000 0.666 11 V HN 0.431 nan 8.190 nan 0.000 0.456 12 Q N 0.016 119.760 119.800 -0.094 0.000 2.050 12 Q HA -0.209 4.138 4.340 0.011 0.000 0.202 12 Q C 2.075 178.013 176.000 -0.103 0.000 0.980 12 Q CA 1.789 57.547 55.803 -0.074 0.000 0.840 12 Q CB 0.086 28.799 28.738 -0.041 0.000 0.898 12 Q HN 0.584 nan 8.270 nan 0.000 0.424 13 K N -2.086 118.219 120.400 -0.160 0.000 2.391 13 K HA 0.148 4.475 4.320 0.011 0.000 0.197 13 K C 1.481 177.853 176.600 -0.380 0.000 1.087 13 K CA 0.245 56.426 56.287 -0.177 0.000 1.012 13 K CB 0.884 33.335 32.500 -0.081 0.000 0.925 13 K HN 0.214 nan 8.250 nan 0.000 0.547 14 C N -0.423 118.544 119.300 -0.555 0.000 2.735 14 C HA 0.299 4.765 4.460 0.011 0.000 0.444 14 C C 2.465 177.078 174.990 -0.629 0.000 1.331 14 C CA -0.096 58.502 59.018 -0.701 0.000 2.225 14 C CB 0.144 27.241 27.740 -1.073 0.000 2.917 14 C HN 0.422 nan 8.230 nan 0.000 0.567 15 A N 1.927 124.308 122.820 -0.732 0.000 2.178 15 A HA -0.177 4.150 4.320 0.011 0.000 0.218 15 A C 2.236 179.741 177.584 -0.132 0.000 1.157 15 A CA 1.660 53.485 52.037 -0.353 0.000 0.689 15 A CB -0.466 18.461 19.000 -0.122 0.000 0.787 15 A HN 0.767 nan 8.150 nan 0.000 0.465 16 Q N -1.132 118.575 119.800 -0.155 0.000 2.472 16 Q HA -0.037 4.310 4.340 0.011 0.000 0.208 16 Q C 1.379 177.318 176.000 -0.101 0.000 0.958 16 Q CA 1.592 57.340 55.803 -0.092 0.000 0.932 16 Q CB -0.766 27.924 28.738 -0.079 0.000 1.007 16 Q HN 0.564 nan 8.270 nan 0.000 0.508 17 C N -0.207 119.001 119.300 -0.153 0.000 3.545 17 C HA 0.380 4.847 4.460 0.011 0.000 0.368 17 C C 0.427 175.211 174.990 -0.342 0.000 1.400 17 C CA -0.323 58.547 59.018 -0.248 0.000 1.848 17 C CB -0.012 27.529 27.740 -0.332 0.000 2.576 17 C HN 0.465 nan 8.230 nan 0.000 0.683 18 H N 0.351 119.401 119.070 -0.032 0.000 2.895 18 H HA 0.453 5.016 4.556 0.012 0.000 0.373 18 H C -0.446 175.008 175.328 0.210 0.000 1.174 18 H CA 0.273 56.371 56.048 0.082 0.000 1.144 18 H CB 2.024 31.869 29.762 0.137 0.000 1.793 18 H HN 0.234 nan 8.280 nan 0.000 0.551 19 T N -1.659 113.101 114.554 0.344 0.000 2.940 19 T HA 0.418 4.775 4.350 0.011 0.000 0.288 19 T C 1.090 175.936 174.700 0.243 0.000 1.033 19 T CA -0.518 61.752 62.100 0.283 0.000 1.033 19 T CB 1.434 70.393 68.868 0.151 0.000 1.079 19 T HN 0.359 nan 8.240 nan 0.000 0.496 20 V N -2.310 117.692 119.914 0.146 0.000 3.570 20 V HA 0.279 4.405 4.120 0.011 0.000 0.257 20 V C 0.867 177.070 176.094 0.181 0.000 1.272 20 V CA -0.076 62.267 62.300 0.072 0.000 1.079 20 V CB -0.590 31.140 31.823 -0.156 0.000 0.829 20 V HN 0.979 nan 8.190 nan 0.000 0.454 21 E N 2.241 122.499 120.200 0.096 0.000 2.374 21 E HA 0.079 4.436 4.350 0.011 0.000 0.260 21 E C -0.341 176.130 176.600 -0.216 0.000 1.101 21 E CA -0.658 55.737 56.400 -0.009 0.000 0.907 21 E CB 0.490 30.153 29.700 -0.062 0.000 1.014 21 E HN 0.322 nan 8.360 nan 0.000 0.427 22 N N 0.507 118.729 118.700 -0.797 0.000 2.434 22 N HA 0.080 4.827 4.740 0.011 0.000 0.268 22 N C 0.791 175.970 175.510 -0.552 0.000 1.256 22 N CA 1.457 53.760 53.050 -1.245 0.000 0.914 22 N CB 0.025 37.366 38.487 -1.910 0.000 1.088 22 N HN 0.772 nan 8.380 nan 0.000 0.478 23 G N 1.688 110.273 108.800 -0.358 0.000 2.175 23 G HA2 -0.183 3.784 3.960 0.011 0.000 0.244 23 G HA3 -0.183 3.784 3.960 0.011 0.000 0.244 23 G C 0.511 175.322 174.900 -0.148 0.000 0.982 23 G CA 0.101 45.078 45.100 -0.204 0.000 0.641 23 G HN 0.920 nan 8.290 nan 0.000 0.527 24 G N 0.082 108.807 108.800 -0.126 0.000 2.594 24 G HA2 0.466 4.433 3.960 0.011 0.000 0.243 24 G HA3 0.466 4.433 3.960 0.011 0.000 0.243 24 G C 0.410 175.243 174.900 -0.111 0.000 1.229 24 G CA -0.181 44.874 45.100 -0.075 0.000 0.843 24 G HN 0.296 nan 8.290 nan 0.000 0.578 25 K N 0.213 120.561 120.400 -0.086 0.000 2.180 25 K HA 0.107 4.433 4.320 0.011 0.000 0.251 25 K C -0.175 176.357 176.600 -0.113 0.000 1.014 25 K CA -0.220 55.988 56.287 -0.131 0.000 0.913 25 K CB 0.386 32.861 32.500 -0.041 0.000 1.008 25 K HN 0.483 nan 8.250 nan 0.000 0.490 26 H N 2.352 121.461 119.070 0.065 0.000 2.969 26 H HA 0.077 4.640 4.556 0.011 0.000 0.269 26 H C 0.984 176.342 175.328 0.052 0.000 1.223 26 H CA 0.023 56.109 56.048 0.064 0.000 1.400 26 H CB 0.727 30.601 29.762 0.187 0.000 1.500 26 H HN 0.529 nan 8.280 nan 0.000 0.486 27 K N 1.834 122.301 120.400 0.111 0.000 1.991 27 K HA -0.049 4.277 4.320 0.011 0.000 0.207 27 K C 0.886 177.503 176.600 0.028 0.000 1.045 27 K CA 1.180 57.495 56.287 0.048 0.000 0.937 27 K CB 0.529 33.041 32.500 0.019 0.000 0.720 27 K HN 0.280 nan 8.250 nan 0.000 0.438 28 V N -1.520 118.372 119.914 -0.037 0.000 3.141 28 V HA 0.218 4.345 4.120 0.011 0.000 0.225 28 V C 0.923 176.990 176.094 -0.044 0.000 1.352 28 V CA 0.287 62.569 62.300 -0.031 0.000 1.316 28 V CB 0.781 32.553 31.823 -0.085 0.000 1.126 28 V HN 0.383 nan 8.190 nan 0.000 0.493 29 G N 1.592 110.189 108.800 -0.338 0.000 2.531 29 G HA2 0.558 4.525 3.960 0.011 0.000 0.313 29 G HA3 0.558 4.525 3.960 0.011 0.000 0.313 29 G C -2.836 171.721 174.900 -0.572 0.000 1.238 29 G CA -1.337 43.433 45.100 -0.549 0.000 0.994 29 G HN 0.175 nan 8.290 nan 0.000 0.493 30 P HA 0.012 nan 4.420 nan 0.000 0.271 30 P C -0.092 177.303 177.300 0.158 0.000 1.218 30 P CA -0.472 62.269 63.100 -0.598 0.000 0.780 30 P CB 0.701 31.962 31.700 -0.731 0.000 0.901 31 N N 2.448 121.404 118.700 0.428 0.000 2.407 31 N HA -0.040 4.707 4.740 0.011 0.000 0.250 31 N C 0.441 176.091 175.510 0.233 0.000 1.236 31 N CA 0.137 53.361 53.050 0.290 0.000 0.879 31 N CB 0.315 38.918 38.487 0.194 0.000 1.088 31 N HN 0.365 nan 8.380 nan 0.000 0.450 32 L N 2.545 123.879 121.223 0.185 0.000 2.667 32 L HA 0.196 4.543 4.340 0.011 0.000 0.232 32 L C 0.832 177.781 176.870 0.131 0.000 1.138 32 L CA -0.571 54.322 54.840 0.089 0.000 0.921 32 L CB -0.051 41.993 42.059 -0.026 0.000 1.180 32 L HN 0.543 nan 8.230 nan 0.000 0.487 33 W N 1.894 123.205 121.300 0.019 0.000 2.264 33 W HA 0.168 4.835 4.660 0.013 0.000 0.331 33 W C 0.928 177.471 176.519 0.040 0.000 1.364 33 W CA 1.275 58.627 57.345 0.010 0.000 1.253 33 W CB 0.731 30.196 29.460 0.009 0.000 1.215 33 W HN 0.336 nan 8.180 nan 0.000 0.561 34 G N 4.222 112.663 108.800 -0.599 0.000 2.159 34 G HA2 -0.385 3.582 3.960 0.011 0.000 0.256 34 G HA3 -0.385 3.582 3.960 0.011 0.000 0.256 34 G C 0.484 175.323 174.900 -0.101 0.000 0.977 34 G CA 0.236 45.108 45.100 -0.381 0.000 0.652 34 G HN 0.640 nan 8.290 nan 0.000 0.531 35 L N -0.062 121.130 121.223 -0.051 0.000 1.997 35 L HA 0.227 4.574 4.340 0.011 0.000 0.216 35 L C 1.545 178.411 176.870 -0.006 0.000 1.074 35 L CA 1.668 56.487 54.840 -0.036 0.000 0.763 35 L CB -0.527 41.446 42.059 -0.144 0.000 0.890 35 L HN 0.281 nan 8.230 nan 0.000 0.434 36 F N -0.023 119.876 119.950 -0.084 0.000 2.543 36 F HA 0.387 4.919 4.527 0.007 0.000 0.375 36 F C 1.575 177.362 175.800 -0.021 0.000 1.075 36 F CA 0.706 58.687 58.000 -0.031 0.000 1.225 36 F CB 0.432 39.385 39.000 -0.079 0.000 1.099 36 F HN 0.277 nan 8.300 nan 0.000 0.561 37 G N 2.532 111.402 108.800 0.116 0.000 2.195 37 G HA2 -0.288 3.678 3.960 0.011 0.000 0.246 37 G HA3 -0.288 3.678 3.960 0.011 0.000 0.246 37 G C 0.180 175.098 174.900 0.030 0.000 0.984 37 G CA -0.003 45.135 45.100 0.063 0.000 0.633 37 G HN 0.782 nan 8.290 nan 0.000 0.525 38 R N 0.648 121.179 120.500 0.052 0.000 2.486 38 R HA 0.711 5.057 4.340 0.011 0.000 0.286 38 R C 0.339 176.630 176.300 -0.015 0.000 0.999 38 R CA -0.767 55.356 56.100 0.040 0.000 0.993 38 R CB 1.200 31.543 30.300 0.070 0.000 1.084 38 R HN 0.168 nan 8.270 nan 0.000 0.487 39 K N 1.160 121.518 120.400 -0.071 0.000 2.187 39 K HA 0.044 4.371 4.320 0.011 0.000 0.247 39 K C 0.202 176.681 176.600 -0.202 0.000 1.019 39 K CA 0.207 56.386 56.287 -0.179 0.000 0.893 39 K CB 0.443 32.857 32.500 -0.143 0.000 1.025 39 K HN 0.817 nan 8.250 nan 0.000 0.500 40 T N -2.159 112.183 114.554 -0.355 0.000 2.856 40 T HA 0.242 4.599 4.350 0.011 0.000 0.306 40 T C 1.073 175.585 174.700 -0.313 0.000 1.062 40 T CA -0.044 61.901 62.100 -0.260 0.000 1.083 40 T CB 0.710 69.385 68.868 -0.321 0.000 0.984 40 T HN 0.838 nan 8.240 nan 0.000 0.542 41 G N 1.251 109.696 108.800 -0.592 0.000 2.176 41 G HA2 -0.212 3.754 3.960 0.011 0.000 0.252 41 G HA3 -0.212 3.754 3.960 0.011 0.000 0.252 41 G C 0.618 175.096 174.900 -0.704 0.000 1.024 41 G CA 0.363 44.688 45.100 -1.292 0.000 0.755 41 G HN 0.703 nan 8.290 nan 0.000 0.507 42 Q N -0.941 118.699 119.800 -0.267 0.000 2.317 42 Q HA 0.430 4.777 4.340 0.011 0.000 0.220 42 Q C 1.522 177.652 176.000 0.216 0.000 0.873 42 Q CA 0.732 56.548 55.803 0.022 0.000 0.936 42 Q CB 0.646 29.403 28.738 0.032 0.000 1.105 42 Q HN 1.051 nan 8.270 nan 0.000 0.520 43 A N 1.930 124.987 122.820 0.395 0.000 2.492 43 A HA 0.043 4.370 4.320 0.011 0.000 0.254 43 A C 0.263 178.063 177.584 0.360 0.000 1.091 43 A CA -0.006 52.256 52.037 0.374 0.000 0.768 43 A CB 0.127 19.346 19.000 0.365 0.000 1.028 43 A HN 0.055 nan 8.150 nan 0.000 0.498 44 E N 1.015 121.401 120.200 0.311 0.000 2.376 44 E HA 0.293 4.650 4.350 0.011 0.000 0.266 44 E C 1.192 177.999 176.600 0.345 0.000 1.009 44 E CA 1.328 57.889 56.400 0.268 0.000 0.902 44 E CB 0.496 30.315 29.700 0.198 0.000 0.972 44 E HN 1.306 nan 8.360 nan 0.000 0.439 45 G N 3.266 112.213 108.800 0.245 0.000 2.157 45 G HA2 -0.313 3.654 3.960 0.011 0.000 0.248 45 G HA3 -0.313 3.654 3.960 0.011 0.000 0.248 45 G C -0.422 174.563 174.900 0.143 0.000 0.979 45 G CA 0.308 45.547 45.100 0.232 0.000 0.650 45 G HN 0.541 nan 8.290 nan 0.000 0.529 46 Y N 1.493 121.708 120.300 -0.143 0.000 2.377 46 Y HA 0.626 5.183 4.550 0.012 0.000 0.339 46 Y C 0.235 175.995 175.900 -0.234 0.000 1.011 46 Y CA -0.690 57.153 58.100 -0.428 0.000 1.093 46 Y CB 1.959 39.867 38.460 -0.921 0.000 1.201 46 Y HN 0.071 nan 8.280 nan 0.000 0.455 47 S N 6.123 121.302 115.700 -0.869 0.000 2.473 47 S HA 0.283 4.760 4.470 0.011 0.000 0.312 47 S C -1.012 173.340 174.600 -0.414 0.000 1.087 47 S CA -0.365 57.558 58.200 -0.462 0.000 1.077 47 S CB -0.612 62.371 63.200 -0.361 0.000 1.065 47 S HN 0.516 nan 8.310 nan 0.000 0.510 48 Y N 1.680 121.968 120.300 -0.020 0.000 2.326 48 Y HA 0.287 4.844 4.550 0.011 0.000 0.324 48 Y C 1.761 177.696 175.900 0.059 0.000 1.291 48 Y CA -0.671 57.505 58.100 0.127 0.000 1.348 48 Y CB 0.414 38.978 38.460 0.173 0.000 1.294 48 Y HN 0.483 nan 8.280 nan 0.000 0.525 49 T N -2.039 112.680 114.554 0.274 0.000 2.860 49 T HA -0.016 4.340 4.350 0.011 0.000 0.299 49 T C 0.891 175.673 174.700 0.137 0.000 1.045 49 T CA -0.318 61.880 62.100 0.164 0.000 1.071 49 T CB 0.702 69.660 68.868 0.149 0.000 0.985 49 T HN 0.774 nan 8.240 nan 0.000 0.537 50 D N 1.181 121.629 120.400 0.080 0.000 2.218 50 D HA -0.132 4.515 4.640 0.011 0.000 0.204 50 D C 2.040 178.359 176.300 0.032 0.000 0.976 50 D CA 1.171 55.198 54.000 0.046 0.000 0.853 50 D CB -0.638 40.179 40.800 0.028 0.000 0.939 50 D HN 0.668 nan 8.370 nan 0.000 0.481 51 A N 1.280 124.130 122.820 0.051 0.000 1.877 51 A HA -0.248 4.079 4.320 0.011 0.000 0.216 51 A C 2.155 179.758 177.584 0.031 0.000 1.186 51 A CA 1.872 53.933 52.037 0.039 0.000 0.620 51 A CB -1.223 17.818 19.000 0.068 0.000 0.822 51 A HN 0.418 nan 8.150 nan 0.000 0.443 52 N N -0.517 118.233 118.700 0.084 0.000 2.084 52 N HA -0.170 4.577 4.740 0.011 0.000 0.190 52 N C 1.703 177.183 175.510 -0.050 0.000 1.030 52 N CA 1.689 54.780 53.050 0.068 0.000 0.849 52 N CB -0.191 38.424 38.487 0.214 0.000 1.012 52 N HN 0.456 nan 8.380 nan 0.000 0.423 53 K N -0.324 120.049 120.400 -0.045 0.000 2.209 53 K HA -0.062 4.265 4.320 0.011 0.000 0.204 53 K C 1.676 178.213 176.600 -0.106 0.000 1.048 53 K CA 1.385 57.608 56.287 -0.107 0.000 0.940 53 K CB -0.062 32.403 32.500 -0.058 0.000 0.729 53 K HN 0.343 nan 8.250 nan 0.000 0.451 54 S N 0.366 116.018 115.700 -0.080 0.000 2.575 54 S HA 0.057 4.534 4.470 0.011 0.000 0.215 54 S C 1.568 176.092 174.600 -0.126 0.000 0.966 54 S CA 0.159 58.306 58.200 -0.088 0.000 0.911 54 S CB 0.325 63.490 63.200 -0.059 0.000 0.780 54 S HN 0.043 nan 8.310 nan 0.000 0.514 55 K N 2.083 122.383 120.400 -0.167 0.000 2.288 55 K HA 0.168 4.495 4.320 0.011 0.000 0.201 55 K C 1.364 177.807 176.600 -0.260 0.000 1.048 55 K CA 1.098 57.244 56.287 -0.236 0.000 0.956 55 K CB -0.997 31.322 32.500 -0.302 0.000 0.746 55 K HN 0.633 nan 8.250 nan 0.000 0.461 56 G N 0.522 109.177 108.800 -0.241 0.000 2.147 56 G HA2 -0.252 3.715 3.960 0.011 0.000 0.244 56 G HA3 -0.252 3.715 3.960 0.011 0.000 0.244 56 G C 0.014 174.772 174.900 -0.237 0.000 1.005 56 G CA 0.531 45.507 45.100 -0.206 0.000 0.713 56 G HN 0.506 nan 8.290 nan 0.000 0.515 57 I N -3.144 117.224 120.570 -0.336 0.000 3.067 57 I HA 0.908 5.085 4.170 0.011 0.000 0.312 57 I C 0.001 175.858 176.117 -0.433 0.000 1.073 57 I CA -1.900 59.183 61.300 -0.362 0.000 1.016 57 I CB 2.090 39.856 38.000 -0.389 0.000 1.227 57 I HN -0.023 nan 8.210 nan 0.000 0.456 58 V N 2.360 122.070 119.914 -0.341 0.000 2.459 58 V HA 0.315 4.441 4.120 0.011 0.000 0.295 58 V C -0.965 174.967 176.094 -0.270 0.000 1.029 58 V CA -0.323 61.802 62.300 -0.291 0.000 0.874 58 V CB 1.403 33.144 31.823 -0.136 0.000 0.985 58 V HN 0.742 nan 8.190 nan 0.000 0.438 59 W N 5.742 126.954 121.300 -0.148 0.000 2.356 59 W HA 0.427 5.091 4.660 0.006 0.000 0.311 59 W C 0.456 176.788 176.519 -0.312 0.000 1.328 59 W CA 0.041 57.238 57.345 -0.247 0.000 1.251 59 W CB 0.552 29.817 29.460 -0.325 0.000 1.280 59 W HN 0.844 nan 8.180 nan 0.000 0.524 60 N N 0.292 118.991 118.700 -0.002 0.000 3.277 60 N HA 0.230 4.977 4.740 0.011 0.000 0.278 60 N C -0.034 175.501 175.510 0.042 0.000 1.544 60 N CA -0.870 52.173 53.050 -0.011 0.000 0.869 60 N CB 0.224 38.770 38.487 0.099 0.000 1.584 60 N HN 0.154 nan 8.380 nan 0.000 0.564 61 N N -0.312 118.525 118.700 0.228 0.000 2.094 61 N HA -0.172 4.574 4.740 0.011 0.000 0.191 61 N C 0.667 176.245 175.510 0.113 0.000 1.023 61 N CA 1.573 54.754 53.050 0.218 0.000 0.857 61 N CB -0.304 38.300 38.487 0.194 0.000 1.013 61 N HN 0.655 nan 8.380 nan 0.000 0.426 62 D N -0.077 120.378 120.400 0.092 0.000 2.084 62 D HA -0.092 4.555 4.640 0.011 0.000 0.196 62 D C 1.768 178.100 176.300 0.053 0.000 0.985 62 D CA 1.805 55.844 54.000 0.064 0.000 0.826 62 D CB -0.288 40.546 40.800 0.058 0.000 0.978 62 D HN 0.401 nan 8.370 nan 0.000 0.456 63 T N -1.045 113.554 114.554 0.076 0.000 2.904 63 T HA -0.040 4.317 4.350 0.011 0.000 0.267 63 T C 2.502 177.287 174.700 0.141 0.000 1.059 63 T CA 0.536 62.688 62.100 0.086 0.000 1.137 63 T CB -0.557 68.384 68.868 0.122 0.000 0.879 63 T HN 0.117 nan 8.240 nan 0.000 0.467 64 L N -0.204 121.120 121.223 0.169 0.000 2.046 64 L HA -0.003 4.344 4.340 0.011 0.000 0.208 64 L C 3.037 179.943 176.870 0.059 0.000 1.077 64 L CA 1.065 55.965 54.840 0.099 0.000 0.747 64 L CB -0.556 41.474 42.059 -0.049 0.000 0.896 64 L HN 0.213 nan 8.230 nan 0.000 0.432 65 M N -0.683 118.941 119.600 0.040 0.000 2.159 65 M HA -0.230 4.257 4.480 0.011 0.000 0.263 65 M C 2.159 178.448 176.300 -0.018 0.000 1.063 65 M CA 1.610 56.925 55.300 0.024 0.000 1.110 65 M CB -0.846 31.774 32.600 0.033 0.000 1.374 65 M HN 0.310 nan 8.290 nan 0.000 0.411 66 E N -0.596 119.558 120.200 -0.077 0.000 2.046 66 E HA -0.218 4.139 4.350 0.011 0.000 0.190 66 E C 2.061 178.517 176.600 -0.240 0.000 0.982 66 E CA 0.984 57.280 56.400 -0.175 0.000 0.800 66 E CB -0.223 29.311 29.700 -0.277 0.000 0.756 66 E HN 0.503 nan 8.360 nan 0.000 0.449 67 Y N 0.935 120.938 120.300 -0.494 0.000 2.128 67 Y HA -0.201 4.355 4.550 0.010 0.000 0.284 67 Y C 1.907 177.788 175.900 -0.032 0.000 1.154 67 Y CA 1.507 59.440 58.100 -0.277 0.000 1.149 67 Y CB 0.001 38.468 38.460 0.012 0.000 0.976 67 Y HN 0.035 nan 8.280 nan 0.000 0.505 68 L N 0.463 121.645 121.223 -0.069 0.000 2.456 68 L HA -0.151 4.196 4.340 0.011 0.000 0.224 68 L C 2.351 179.197 176.870 -0.041 0.000 1.148 68 L CA 1.168 55.950 54.840 -0.097 0.000 0.825 68 L CB -0.449 41.612 42.059 0.004 0.000 0.937 68 L HN 0.395 nan 8.230 nan 0.000 0.450 69 E N 0.513 120.685 120.200 -0.047 0.000 2.107 69 E HA -0.165 4.192 4.350 0.011 0.000 0.191 69 E C 0.535 177.095 176.600 -0.067 0.000 0.982 69 E CA 0.678 57.055 56.400 -0.039 0.000 0.809 69 E CB 0.415 30.102 29.700 -0.021 0.000 0.756 69 E HN 0.241 nan 8.360 nan 0.000 0.459 70 N N -0.856 117.805 118.700 -0.064 0.000 2.976 70 N HA 0.110 4.857 4.740 0.011 0.000 0.220 70 N C -2.539 172.965 175.510 -0.010 0.000 1.428 70 N CA -1.163 51.855 53.050 -0.052 0.000 0.748 70 N CB 1.196 39.680 38.487 -0.005 0.000 1.484 70 N HN -0.163 nan 8.380 nan 0.000 0.578 71 P HA -0.212 nan 4.420 nan 0.000 0.216 71 P C 1.056 178.482 177.300 0.209 0.000 1.157 71 P CA 1.956 64.983 63.100 -0.121 0.000 0.880 71 P CB 0.298 31.846 31.700 -0.253 0.000 0.791 72 K N -0.144 120.333 120.400 0.129 0.000 2.365 72 K HA -0.083 4.244 4.320 0.011 0.000 0.199 72 K C 2.049 178.735 176.600 0.143 0.000 1.045 72 K CA 1.225 57.599 56.287 0.144 0.000 0.962 72 K CB -0.328 32.225 32.500 0.089 0.000 0.759 72 K HN -0.002 nan 8.250 nan 0.000 0.469 73 K N -0.360 120.127 120.400 0.146 0.000 2.243 73 K HA -0.100 4.227 4.320 0.011 0.000 0.201 73 K C 1.561 178.293 176.600 0.219 0.000 1.051 73 K CA 0.530 56.904 56.287 0.145 0.000 0.970 73 K CB -0.068 32.503 32.500 0.118 0.000 0.755 73 K HN 0.234 nan 8.250 nan 0.000 0.465 74 Y N 0.808 121.201 120.300 0.155 0.000 2.286 74 Y HA 0.130 4.690 4.550 0.017 0.000 0.293 74 Y C 0.451 176.458 175.900 0.179 0.000 1.124 74 Y CA 0.884 59.100 58.100 0.193 0.000 1.178 74 Y CB 0.561 39.221 38.460 0.334 0.000 1.010 74 Y HN -0.111 nan 8.280 nan 0.000 0.536 75 I N 2.322 123.073 120.570 0.302 0.000 2.750 75 I HA 0.272 4.449 4.170 0.011 0.000 0.279 75 I C -2.655 173.556 176.117 0.157 0.000 1.206 75 I CA -2.047 59.353 61.300 0.166 0.000 1.101 75 I CB 1.008 39.154 38.000 0.243 0.000 1.431 75 I HN -0.113 nan 8.210 nan 0.000 0.551 76 P HA 0.084 nan 4.420 nan 0.000 0.263 76 P C 1.050 178.396 177.300 0.077 0.000 1.195 76 P CA 0.905 64.052 63.100 0.080 0.000 0.762 76 P CB 0.674 32.402 31.700 0.047 0.000 0.799 77 G N 1.417 110.269 108.800 0.086 0.000 2.175 77 G HA2 -0.232 3.735 3.960 0.011 0.000 0.244 77 G HA3 -0.232 3.735 3.960 0.011 0.000 0.244 77 G C 0.500 175.467 174.900 0.112 0.000 0.982 77 G CA 0.141 45.290 45.100 0.082 0.000 0.641 77 G HN 0.765 nan 8.290 nan 0.000 0.527 78 T N 0.519 115.165 114.554 0.153 0.000 2.900 78 T HA 0.417 4.773 4.350 0.011 0.000 0.307 78 T C 1.706 176.510 174.700 0.172 0.000 1.065 78 T CA 1.007 63.227 62.100 0.199 0.000 1.105 78 T CB 0.465 69.508 68.868 0.293 0.000 0.979 78 T HN 0.607 nan 8.240 nan 0.000 0.544 79 K N 3.766 124.273 120.400 0.178 0.000 2.417 79 K HA 0.205 4.531 4.320 0.011 0.000 0.196 79 K C 0.815 177.503 176.600 0.146 0.000 1.023 79 K CA -0.160 56.210 56.287 0.139 0.000 1.122 79 K CB -0.006 32.562 32.500 0.114 0.000 0.850 79 K HN 0.558 nan 8.250 nan 0.000 0.521 80 M N 2.686 122.403 119.600 0.194 0.000 2.193 80 M HA 0.166 4.653 4.480 0.011 0.000 0.342 80 M C -1.031 175.373 176.300 0.174 0.000 1.413 80 M CA -0.423 54.992 55.300 0.191 0.000 1.191 80 M CB 0.446 33.213 32.600 0.278 0.000 1.633 80 M HN 0.003 nan 8.290 nan 0.000 0.458 81 I N 7.538 128.193 120.570 0.142 0.000 2.282 81 I HA 0.295 4.472 4.170 0.011 0.000 0.290 81 I C -1.082 175.157 176.117 0.203 0.000 1.090 81 I CA -0.010 61.369 61.300 0.132 0.000 1.231 81 I CB -0.794 37.258 38.000 0.088 0.000 1.434 81 I HN 0.702 nan 8.210 nan 0.000 0.487 82 F N 4.131 124.075 119.950 -0.010 0.000 2.605 82 F HA 0.561 5.093 4.527 0.009 0.000 0.320 82 F C 0.655 176.424 175.800 -0.051 0.000 1.159 82 F CA -0.635 57.343 58.000 -0.036 0.000 0.999 82 F CB 1.861 40.830 39.000 -0.051 0.000 1.258 82 F HN 0.365 nan 8.300 nan 0.000 0.464 83 A N 3.833 126.235 122.820 -0.698 0.000 2.014 83 A HA 0.516 4.843 4.320 0.011 0.000 0.218 83 A C 1.123 178.356 177.584 -0.585 0.000 1.163 83 A CA 1.167 52.904 52.037 -0.500 0.000 0.652 83 A CB -1.023 17.745 19.000 -0.386 0.000 0.808 83 A HN 1.967 nan 8.150 nan 0.000 0.449 84 G N -1.712 106.397 108.800 -1.151 0.000 2.406 84 G HA2 0.171 4.137 3.960 0.011 0.000 0.680 84 G HA3 0.171 4.137 3.960 0.011 0.000 0.680 84 G C -0.779 173.904 174.900 -0.362 0.000 1.338 84 G CA -0.468 44.297 45.100 -0.559 0.000 0.941 84 G HN 0.403 nan 8.290 nan 0.000 0.633 85 I N 1.859 122.422 120.570 -0.012 0.000 2.306 85 I HA 0.249 4.426 4.170 0.011 0.000 0.288 85 I C 1.033 177.145 176.117 -0.007 0.000 1.036 85 I CA -0.659 60.663 61.300 0.037 0.000 1.221 85 I CB 1.182 39.253 38.000 0.119 0.000 1.385 85 I HN 0.497 nan 8.210 nan 0.000 0.472 86 K N 4.230 124.611 120.400 -0.032 0.000 2.228 86 K HA 0.036 4.363 4.320 0.011 0.000 0.202 86 K C 0.471 177.067 176.600 -0.007 0.000 1.051 86 K CA 0.595 56.865 56.287 -0.028 0.000 0.960 86 K CB 0.084 32.560 32.500 -0.041 0.000 0.743 86 K HN 0.456 nan 8.250 nan 0.000 0.458 87 K N 1.992 122.393 120.400 0.002 0.000 2.349 87 K HA 0.065 4.392 4.320 0.011 0.000 0.288 87 K C 1.110 177.721 176.600 0.017 0.000 1.058 87 K CA -0.098 56.194 56.287 0.009 0.000 0.953 87 K CB 1.142 33.649 32.500 0.012 0.000 0.997 87 K HN -0.126 nan 8.250 nan 0.000 0.477 88 K N 2.570 122.979 120.400 0.016 0.000 2.063 88 K HA -0.159 4.168 4.320 0.011 0.000 0.208 88 K C 1.763 178.380 176.600 0.027 0.000 1.048 88 K CA 1.824 58.123 56.287 0.021 0.000 0.928 88 K CB -0.171 32.340 32.500 0.018 0.000 0.713 88 K HN 0.892 nan 8.250 nan 0.000 0.442 89 G N 0.826 109.640 108.800 0.024 0.000 2.402 89 G HA2 -0.269 3.698 3.960 0.011 0.000 0.216 89 G HA3 -0.269 3.698 3.960 0.011 0.000 0.216 89 G C 1.378 176.298 174.900 0.033 0.000 1.162 89 G CA 0.744 45.860 45.100 0.026 0.000 0.777 89 G HN 0.479 nan 8.290 nan 0.000 0.539 90 E N -0.032 120.188 120.200 0.033 0.000 2.106 90 E HA -0.060 4.297 4.350 0.011 0.000 0.192 90 E C 2.541 179.175 176.600 0.056 0.000 0.984 90 E CA 0.344 56.769 56.400 0.042 0.000 0.806 90 E CB -0.077 29.646 29.700 0.039 0.000 0.750 90 E HN 0.351 nan 8.360 nan 0.000 0.458 91 R N 0.060 120.593 120.500 0.054 0.000 2.092 91 R HA -0.120 4.227 4.340 0.011 0.000 0.231 91 R C 2.433 178.774 176.300 0.069 0.000 1.119 91 R CA 1.567 57.705 56.100 0.063 0.000 0.970 91 R CB 0.042 30.371 30.300 0.049 0.000 0.864 91 R HN 0.273 nan 8.270 nan 0.000 0.440 92 Q N -0.082 119.753 119.800 0.058 0.000 2.119 92 Q HA -0.159 4.187 4.340 0.011 0.000 0.201 92 Q C 1.434 177.476 176.000 0.070 0.000 0.972 92 Q CA 1.324 57.164 55.803 0.061 0.000 0.847 92 Q CB 0.061 28.826 28.738 0.046 0.000 0.903 92 Q HN 0.339 nan 8.270 nan 0.000 0.433 93 D N 0.703 121.143 120.400 0.066 0.000 2.097 93 D HA -0.152 4.495 4.640 0.011 0.000 0.195 93 D C 1.866 178.236 176.300 0.117 0.000 0.989 93 D CA 0.750 54.795 54.000 0.075 0.000 0.827 93 D CB -0.174 40.660 40.800 0.057 0.000 0.966 93 D HN 0.103 nan 8.370 nan 0.000 0.456 94 L N 0.738 122.035 121.223 0.124 0.000 2.046 94 L HA -0.134 4.212 4.340 0.011 0.000 0.208 94 L C 2.194 179.185 176.870 0.201 0.000 1.077 94 L CA 1.339 56.289 54.840 0.183 0.000 0.747 94 L CB -0.431 41.719 42.059 0.152 0.000 0.896 94 L HN -0.124 nan 8.230 nan 0.000 0.432 95 V N -0.237 119.769 119.914 0.153 0.000 2.548 95 V HA -0.183 3.944 4.120 0.011 0.000 0.249 95 V C 2.737 178.916 176.094 0.143 0.000 1.055 95 V CA 1.270 63.680 62.300 0.183 0.000 1.065 95 V CB -1.115 30.810 31.823 0.169 0.000 0.681 95 V HN 0.585 nan 8.190 nan 0.000 0.462 96 A N -0.530 122.347 122.820 0.094 0.000 1.902 96 A HA -0.266 4.061 4.320 0.011 0.000 0.217 96 A C 2.158 179.751 177.584 0.015 0.000 1.181 96 A CA 2.067 54.122 52.037 0.030 0.000 0.623 96 A CB -0.719 18.305 19.000 0.041 0.000 0.818 96 A HN 0.648 nan 8.150 nan 0.000 0.443 97 Y N 0.482 120.768 120.300 -0.024 0.000 2.163 97 Y HA -0.119 4.436 4.550 0.009 0.000 0.288 97 Y C 1.900 177.742 175.900 -0.097 0.000 1.136 97 Y CA 1.707 59.773 58.100 -0.056 0.000 1.147 97 Y CB -0.382 38.059 38.460 -0.032 0.000 0.987 97 Y HN 0.196 nan 8.280 nan 0.000 0.509 98 L N 0.466 121.565 121.223 -0.207 0.000 2.079 98 L HA -0.249 4.098 4.340 0.011 0.000 0.210 98 L C 2.660 179.368 176.870 -0.269 0.000 1.081 98 L CA 1.865 56.554 54.840 -0.252 0.000 0.752 98 L CB -0.570 41.554 42.059 0.108 0.000 0.896 98 L HN 0.186 nan 8.230 nan 0.000 0.433 99 K N -0.590 119.572 120.400 -0.397 0.000 2.097 99 K HA -0.192 4.135 4.320 0.011 0.000 0.206 99 K C 2.382 178.634 176.600 -0.581 0.000 1.049 99 K CA 1.555 57.281 56.287 -0.935 0.000 0.933 99 K CB 0.008 31.934 32.500 -0.957 0.000 0.717 99 K HN 0.115 nan 8.250 nan 0.000 0.442 100 S N -0.491 114.957 115.700 -0.421 0.000 2.395 100 S HA -0.002 4.474 4.470 0.011 0.000 0.225 100 S C 1.709 176.112 174.600 -0.329 0.000 1.027 100 S CA 0.969 58.978 58.200 -0.319 0.000 0.965 100 S CB -0.018 63.049 63.200 -0.222 0.000 0.812 100 S HN 0.429 nan 8.310 nan 0.000 0.482 101 A N 0.330 122.854 122.820 -0.493 0.000 2.178 101 A HA 0.164 4.491 4.320 0.011 0.000 0.211 101 A C 1.843 179.304 177.584 -0.205 0.000 1.157 101 A CA 1.204 52.987 52.037 -0.422 0.000 0.780 101 A CB -0.436 18.024 19.000 -0.900 0.000 0.828 101 A HN 0.636 nan 8.150 nan 0.000 0.476 102 T N -2.262 112.108 114.554 -0.307 0.000 3.174 102 T HA 0.421 4.778 4.350 0.011 0.000 0.269 102 T C 0.354 174.505 174.700 -0.915 0.000 1.017 102 T CA 0.504 62.398 62.100 -0.344 0.000 0.899 102 T CB -0.538 68.211 68.868 -0.198 0.000 1.077 102 T HN 0.639 nan 8.240 nan 0.000 0.552 103 S N 0.000 115.250 115.700 -0.751 0.000 2.498 103 S HA 0.000 4.477 4.470 0.011 0.000 0.327 103 S CA 0.000 57.689 58.200 -0.851 0.000 1.107 103 S CB 0.000 62.874 63.200 -0.543 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517