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 1ytc_1_A DATA FIRST_RESID -9 DATA SEQUENCE AKESTGFKPX GSAKKGATLF KTRCQQCHTI EEGGPNKVGP NLHGIFGRHS DATA SEQUENCE GQVKGYSYTD AIINKNVKWD EDSMSEYLTN PXKYIPGTKM AFAGLKKEKD DATA SEQUENCE RNDLITYMTK AAK 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 -9 A HA 0.000 nan 4.320 nan 0.000 0.244 -9 A C 0.000 177.614 177.584 0.050 0.000 1.274 -9 A CA 0.000 52.065 52.037 0.047 0.000 0.836 -9 A CB 0.000 19.023 19.000 0.039 0.000 0.831 -8 K N -0.036 120.398 120.400 0.056 0.000 2.286 -8 K HA 0.072 4.412 4.320 0.034 0.000 0.203 -8 K C 0.548 177.185 176.600 0.062 0.000 1.078 -8 K CA 1.460 57.783 56.287 0.061 0.000 0.957 -8 K CB 0.107 32.647 32.500 0.067 0.000 1.018 -8 K HN 0.855 nan 8.250 nan 0.000 0.484 -7 E N 0.922 121.155 120.200 0.055 0.000 2.346 -7 E HA 0.132 4.502 4.350 0.034 0.000 0.317 -7 E C 0.495 177.118 176.600 0.040 0.000 1.404 -7 E CA -0.040 56.389 56.400 0.049 0.000 1.534 -7 E CB 0.713 30.439 29.700 0.043 0.000 1.309 -7 E HN -0.049 nan 8.360 nan 0.000 0.499 -6 S N 0.423 116.148 115.700 0.041 0.000 5.659 -6 S HA 0.066 4.557 4.470 0.034 0.000 0.135 -6 S C -0.436 174.182 174.600 0.030 0.000 1.128 -6 S CA 0.168 58.387 58.200 0.031 0.000 1.392 -6 S CB 0.237 63.454 63.200 0.028 0.000 1.926 -6 S HN 0.345 nan 8.310 nan 0.000 0.537 -5 T N 1.612 116.188 114.554 0.037 0.000 2.864 -5 T HA 0.695 5.066 4.350 0.034 0.000 0.299 -5 T C 0.180 174.911 174.700 0.052 0.000 1.011 -5 T CA 0.114 62.235 62.100 0.035 0.000 0.975 -5 T CB 1.085 69.970 68.868 0.028 0.000 0.962 -5 T HN 0.728 nan 8.240 nan 0.000 0.448 -4 G N 2.542 111.378 108.800 0.060 0.000 3.091 -4 G HA2 0.276 4.256 3.960 0.034 0.000 0.137 -4 G HA3 0.276 4.256 3.960 0.034 0.000 0.137 -4 G C -1.448 173.532 174.900 0.133 0.000 1.180 -4 G CA -0.568 44.593 45.100 0.102 0.000 1.466 -4 G HN 0.495 nan 8.290 nan 0.000 0.704 -3 F N 3.197 123.154 119.950 0.011 0.000 2.420 -3 F HA 0.730 5.274 4.527 0.029 0.000 0.352 -3 F C 0.025 175.821 175.800 -0.007 0.000 1.108 -3 F CA -0.306 57.695 58.000 0.002 0.000 1.162 -3 F CB 1.062 40.058 39.000 -0.006 0.000 1.118 -3 F HN 0.062 nan 8.300 nan 0.000 0.510 -2 K N 7.644 127.564 120.400 -0.800 0.000 2.482 -2 K HA 0.397 4.737 4.320 0.034 0.000 0.251 -2 K C -2.577 173.327 176.600 -1.160 0.000 0.936 -2 K CA -1.940 53.933 56.287 -0.690 0.000 0.791 -2 K CB 1.985 34.283 32.500 -0.336 0.000 1.213 -2 K HN 0.300 nan 8.250 nan 0.000 0.428 2 S N 0.320 116.044 115.700 0.040 0.000 2.422 2 S HA 0.556 5.046 4.470 0.034 0.000 0.298 2 S C 1.383 176.033 174.600 0.082 0.000 1.118 2 S CA 0.703 58.932 58.200 0.047 0.000 1.083 2 S CB 0.970 64.188 63.200 0.030 0.000 0.971 2 S HN 1.598 nan 8.310 nan 0.000 0.478 3 A N 5.835 128.711 122.820 0.095 0.000 1.969 3 A HA -0.007 4.333 4.320 0.034 0.000 0.218 3 A C 2.089 179.745 177.584 0.120 0.000 1.169 3 A CA 1.246 53.375 52.037 0.155 0.000 0.635 3 A CB -0.365 18.722 19.000 0.146 0.000 0.810 3 A HN 0.870 nan 8.150 nan 0.000 0.445 4 K N -0.372 120.064 120.400 0.061 0.000 2.002 4 K HA -0.179 4.161 4.320 0.034 0.000 0.209 4 K C 2.209 178.798 176.600 -0.018 0.000 1.048 4 K CA 1.867 58.164 56.287 0.018 0.000 0.930 4 K CB -0.146 32.363 32.500 0.015 0.000 0.714 4 K HN 0.355 nan 8.250 nan 0.000 0.438 5 K N 0.214 120.617 120.400 0.006 0.000 2.057 5 K HA -0.104 4.236 4.320 0.034 0.000 0.207 5 K C 2.016 178.609 176.600 -0.013 0.000 1.049 5 K CA 1.624 57.911 56.287 -0.001 0.000 0.931 5 K CB -0.506 32.006 32.500 0.020 0.000 0.714 5 K HN 0.266 nan 8.250 nan 0.000 0.440 6 G N -0.106 108.708 108.800 0.024 0.000 2.422 6 G HA2 -0.257 3.723 3.960 0.034 0.000 0.218 6 G HA3 -0.257 3.723 3.960 0.034 0.000 0.218 6 G C 1.571 176.342 174.900 -0.215 0.000 1.146 6 G CA 0.908 46.039 45.100 0.052 0.000 0.769 6 G HN 0.427 nan 8.290 nan 0.000 0.547 7 A N 0.816 123.322 122.820 -0.523 0.000 1.902 7 A HA -0.056 4.284 4.320 0.034 0.000 0.217 7 A C 2.653 179.969 177.584 -0.446 0.000 1.181 7 A CA 2.752 54.114 52.037 -1.126 0.000 0.623 7 A CB -1.046 17.495 19.000 -0.764 0.000 0.818 7 A HN 0.566 nan 8.150 nan 0.000 0.443 8 T N -2.285 112.144 114.554 -0.209 0.000 2.985 8 T HA 0.083 4.453 4.350 0.034 0.000 0.266 8 T C 1.769 176.440 174.700 -0.049 0.000 1.076 8 T CA 1.145 63.190 62.100 -0.092 0.000 1.135 8 T CB -0.382 68.453 68.868 -0.055 0.000 0.890 8 T HN 0.265 nan 8.240 nan 0.000 0.480 9 L N -0.788 120.416 121.223 -0.032 0.000 2.109 9 L HA 0.180 4.540 4.340 0.034 0.000 0.207 9 L C 2.372 179.249 176.870 0.011 0.000 1.086 9 L CA 1.111 55.958 54.840 0.011 0.000 0.760 9 L CB -0.531 41.557 42.059 0.047 0.000 0.910 9 L HN 0.209 nan 8.230 nan 0.000 0.437 10 F N 0.934 120.809 119.950 -0.125 0.000 2.102 10 F HA -0.259 4.287 4.527 0.032 0.000 0.298 10 F C 2.677 178.436 175.800 -0.068 0.000 1.105 10 F CA 1.646 59.597 58.000 -0.081 0.000 1.239 10 F CB -0.118 38.861 39.000 -0.036 0.000 0.991 10 F HN -0.117 nan 8.300 nan 0.000 0.474 11 K N 0.280 120.722 120.400 0.070 0.000 2.026 11 K HA -0.178 4.162 4.320 0.034 0.000 0.208 11 K C 1.967 178.531 176.600 -0.059 0.000 1.048 11 K CA 2.189 58.487 56.287 0.019 0.000 0.929 11 K CB -0.902 31.614 32.500 0.027 0.000 0.713 11 K HN 0.471 nan 8.250 nan 0.000 0.439 12 T N -1.668 112.856 114.554 -0.051 0.000 3.067 12 T HA 0.132 4.502 4.350 0.034 0.000 0.261 12 T C 1.646 176.318 174.700 -0.045 0.000 1.110 12 T CA 0.128 62.205 62.100 -0.038 0.000 1.113 12 T CB 0.206 69.067 68.868 -0.011 0.000 0.917 12 T HN 0.078 nan 8.240 nan 0.000 0.499 13 R N -0.606 119.836 120.500 -0.097 0.000 2.369 13 R HA 0.426 4.786 4.340 0.034 0.000 0.210 13 R C 1.534 177.667 176.300 -0.280 0.000 0.881 13 R CA 0.290 56.338 56.100 -0.087 0.000 1.031 13 R CB -0.406 29.903 30.300 0.014 0.000 1.184 13 R HN 0.455 nan 8.270 nan 0.000 0.581 14 C N -0.453 118.554 119.300 -0.489 0.000 3.294 14 C HA 0.212 4.692 4.460 0.034 0.000 0.441 14 C C 2.331 176.960 174.990 -0.602 0.000 1.364 14 C CA -0.367 58.243 59.018 -0.680 0.000 2.059 14 C CB 0.262 27.238 27.740 -1.273 0.000 2.925 14 C HN 0.433 nan 8.230 nan 0.000 0.633 15 Q N 1.574 121.024 119.800 -0.584 0.000 2.234 15 Q HA -0.278 4.082 4.340 0.034 0.000 0.206 15 Q C 2.223 178.150 176.000 -0.123 0.000 0.980 15 Q CA 1.501 57.156 55.803 -0.246 0.000 0.869 15 Q CB -0.220 28.472 28.738 -0.076 0.000 0.912 15 Q HN 0.765 nan 8.270 nan 0.000 0.436 16 Q N -0.670 119.050 119.800 -0.135 0.000 2.112 16 Q HA -0.199 4.161 4.340 0.034 0.000 0.206 16 Q C 1.130 177.069 176.000 -0.102 0.000 0.987 16 Q CA 1.865 57.616 55.803 -0.087 0.000 0.858 16 Q CB 0.045 28.741 28.738 -0.071 0.000 0.905 16 Q HN 0.572 nan 8.270 nan 0.000 0.420 17 C N -0.262 118.939 119.300 -0.165 0.000 3.336 17 C HA 0.407 4.887 4.460 0.034 0.000 0.291 17 C C -0.005 174.745 174.990 -0.401 0.000 1.363 17 C CA -0.711 58.150 59.018 -0.262 0.000 1.737 17 C CB -0.385 27.150 27.740 -0.341 0.000 2.274 17 C HN 0.401 nan 8.230 nan 0.000 0.663 18 H N 0.381 119.399 119.070 -0.087 0.000 2.961 18 H HA 0.459 5.036 4.556 0.034 0.000 0.371 18 H C -0.423 174.982 175.328 0.128 0.000 1.190 18 H CA 0.224 56.268 56.048 -0.007 0.000 1.138 18 H CB 2.099 31.859 29.762 -0.005 0.000 1.816 18 H HN 0.220 nan 8.280 nan 0.000 0.551 19 T N -1.262 113.470 114.554 0.297 0.000 2.940 19 T HA 0.543 4.913 4.350 0.034 0.000 0.288 19 T C 0.639 175.487 174.700 0.247 0.000 1.033 19 T CA -0.698 61.558 62.100 0.260 0.000 1.033 19 T CB 1.675 70.627 68.868 0.140 0.000 1.079 19 T HN 0.602 nan 8.240 nan 0.000 0.496 20 I N -0.286 120.366 120.570 0.137 0.000 4.526 20 I HA 0.163 4.353 4.170 0.034 0.000 0.330 20 I C 0.433 176.605 176.117 0.092 0.000 1.323 20 I CA -0.388 60.920 61.300 0.014 0.000 1.218 20 I CB 0.318 38.123 38.000 -0.326 0.000 1.233 20 I HN 0.791 nan 8.210 nan 0.000 0.430 21 E N 2.126 122.352 120.200 0.044 0.000 2.392 21 E HA 0.015 4.386 4.350 0.034 0.000 0.259 21 E C -0.231 176.236 176.600 -0.222 0.000 1.108 21 E CA -0.210 56.163 56.400 -0.044 0.000 0.916 21 E CB 0.386 30.056 29.700 -0.050 0.000 0.989 21 E HN 0.103 nan 8.360 nan 0.000 0.432 22 E N 0.225 120.056 120.200 -0.615 0.000 2.414 22 E HA 0.104 4.474 4.350 0.034 0.000 0.263 22 E C 0.649 177.105 176.600 -0.240 0.000 1.000 22 E CA 1.155 57.150 56.400 -0.675 0.000 0.914 22 E CB 0.183 29.491 29.700 -0.652 0.000 0.948 22 E HN 0.788 nan 8.360 nan 0.000 0.444 23 G N 3.192 111.909 108.800 -0.138 0.000 2.166 23 G HA2 -0.267 3.714 3.960 0.034 0.000 0.260 23 G HA3 -0.267 3.714 3.960 0.034 0.000 0.260 23 G C 0.545 175.427 174.900 -0.030 0.000 0.986 23 G CA 0.304 45.370 45.100 -0.058 0.000 0.683 23 G HN 0.754 nan 8.290 nan 0.000 0.527 24 G N 0.311 109.098 108.800 -0.022 0.000 2.476 24 G HA2 0.658 4.638 3.960 0.034 0.000 0.269 24 G HA3 0.658 4.638 3.960 0.034 0.000 0.269 24 G C -1.453 173.465 174.900 0.031 0.000 1.195 24 G CA -0.364 44.744 45.100 0.013 0.000 0.843 24 G HN 0.326 nan 8.290 nan 0.000 0.545 25 P HA 0.212 nan 4.420 nan 0.000 0.280 25 P C -0.642 176.689 177.300 0.051 0.000 1.272 25 P CA -0.898 62.227 63.100 0.041 0.000 0.819 25 P CB 1.325 33.044 31.700 0.033 0.000 1.122 26 N N 0.836 119.573 118.700 0.062 0.000 2.525 26 N HA 0.179 4.939 4.740 0.034 0.000 0.271 26 N C 0.516 176.066 175.510 0.067 0.000 1.194 26 N CA 0.073 53.171 53.050 0.079 0.000 0.964 26 N CB 1.004 39.592 38.487 0.168 0.000 1.126 26 N HN 0.390 nan 8.380 nan 0.000 0.452 27 K N 0.230 120.658 120.400 0.046 0.000 2.015 27 K HA 0.328 4.668 4.320 0.034 0.000 0.300 27 K C 1.302 177.922 176.600 0.033 0.000 0.949 27 K CA -0.673 55.625 56.287 0.017 0.000 0.836 27 K CB -0.317 32.172 32.500 -0.019 0.000 3.402 27 K HN -0.037 nan 8.250 nan 0.000 1.179 28 V N 1.460 121.356 119.914 -0.030 0.000 2.332 28 V HA -0.148 3.993 4.120 0.034 0.000 0.248 28 V C 1.160 177.279 176.094 0.040 0.000 1.055 28 V CA 2.054 64.347 62.300 -0.012 0.000 1.038 28 V CB -0.498 31.286 31.823 -0.064 0.000 0.651 28 V HN 0.702 nan 8.190 nan 0.000 0.450 29 G N -0.437 108.222 108.800 -0.235 0.000 2.489 29 G HA2 0.614 4.594 3.960 0.034 0.000 0.327 29 G HA3 0.614 4.594 3.960 0.034 0.000 0.327 29 G C -2.935 171.686 174.900 -0.466 0.000 1.189 29 G CA -1.253 43.548 45.100 -0.497 0.000 0.962 29 G HN 0.147 nan 8.290 nan 0.000 0.486 30 P HA 0.078 nan 4.420 nan 0.000 0.276 30 P C -0.377 176.920 177.300 -0.005 0.000 1.252 30 P CA -0.697 62.119 63.100 -0.473 0.000 0.802 30 P CB 1.097 32.364 31.700 -0.721 0.000 1.035 31 N N 1.319 120.028 118.700 0.015 0.000 2.492 31 N HA 0.011 4.771 4.740 0.034 0.000 0.260 31 N C 0.478 176.011 175.510 0.039 0.000 1.215 31 N CA 0.066 53.161 53.050 0.075 0.000 0.923 31 N CB 0.304 38.832 38.487 0.069 0.000 1.092 31 N HN 0.323 nan 8.380 nan 0.000 0.448 32 L N 1.941 123.176 121.223 0.019 0.000 2.640 32 L HA 0.126 4.486 4.340 0.034 0.000 0.230 32 L C 0.565 177.370 176.870 -0.108 0.000 1.123 32 L CA -0.395 54.381 54.840 -0.107 0.000 0.900 32 L CB -0.586 41.356 42.059 -0.195 0.000 1.146 32 L HN 0.594 nan 8.230 nan 0.000 0.484 33 H N 0.885 119.905 119.070 -0.083 0.000 3.034 33 H HA 0.223 4.800 4.556 0.035 0.000 0.324 33 H C 1.304 176.597 175.328 -0.059 0.000 1.015 33 H CA 1.024 57.028 56.048 -0.073 0.000 1.429 33 H CB 0.704 30.439 29.762 -0.044 0.000 1.429 33 H HN 0.275 nan 8.280 nan 0.000 0.585 34 G N 4.250 112.800 108.800 -0.417 0.000 2.168 34 G HA2 -0.359 3.622 3.960 0.034 0.000 0.257 34 G HA3 -0.359 3.622 3.960 0.034 0.000 0.257 34 G C 1.206 176.022 174.900 -0.139 0.000 0.997 34 G CA 0.583 45.562 45.100 -0.202 0.000 0.708 34 G HN 0.652 nan 8.290 nan 0.000 0.520 35 I N -0.272 120.150 120.570 -0.247 0.000 2.264 35 I HA 0.019 4.209 4.170 0.034 0.000 0.248 35 I C 2.342 178.258 176.117 -0.336 0.000 1.111 35 I CA 1.382 62.469 61.300 -0.355 0.000 1.382 35 I CB -0.376 37.238 38.000 -0.643 0.000 1.060 35 I HN 0.243 nan 8.210 nan 0.000 0.418 36 F N 0.443 120.333 119.950 -0.101 0.000 2.293 36 F HA 0.060 4.605 4.527 0.030 0.000 0.300 36 F C 2.283 178.058 175.800 -0.041 0.000 1.086 36 F CA 1.032 58.997 58.000 -0.058 0.000 1.375 36 F CB -0.984 37.943 39.000 -0.121 0.000 1.045 36 F HN 0.150 nan 8.300 nan 0.000 0.516 37 G N 0.081 108.924 108.800 0.071 0.000 3.678 37 G HA2 0.320 4.300 3.960 0.034 0.000 0.287 37 G HA3 0.320 4.300 3.960 0.034 0.000 0.287 37 G C 0.109 175.013 174.900 0.006 0.000 1.280 37 G CA -0.196 44.921 45.100 0.029 0.000 1.118 37 G HN 0.155 nan 8.290 nan 0.000 0.563 38 R N -1.000 119.499 120.500 -0.002 0.000 2.739 38 R HA 0.453 4.813 4.340 0.034 0.000 0.271 38 R C -1.077 175.188 176.300 -0.059 0.000 1.010 38 R CA -0.766 55.341 56.100 0.010 0.000 0.897 38 R CB 1.328 31.666 30.300 0.064 0.000 1.236 38 R HN 0.333 nan 8.270 nan 0.000 0.466 39 H N -0.268 118.777 119.070 -0.042 0.000 2.508 39 H HA 0.241 4.816 4.556 0.032 0.000 0.358 39 H C -0.023 175.212 175.328 -0.156 0.000 1.212 39 H CA 0.392 56.338 56.048 -0.170 0.000 1.356 39 H CB 1.217 30.877 29.762 -0.171 0.000 1.525 39 H HN 0.615 nan 8.280 nan 0.000 0.578 40 S N 0.194 115.777 115.700 -0.195 0.000 2.576 40 S HA 0.335 4.825 4.470 0.034 0.000 0.276 40 S C 1.156 175.602 174.600 -0.256 0.000 1.339 40 S CA -0.198 57.932 58.200 -0.117 0.000 1.039 40 S CB 0.633 63.662 63.200 -0.285 0.000 0.902 40 S HN 1.176 nan 8.310 nan 0.000 0.516 41 G N 1.550 110.011 108.800 -0.565 0.000 2.198 41 G HA2 -0.205 3.775 3.960 0.034 0.000 0.257 41 G HA3 -0.205 3.775 3.960 0.034 0.000 0.257 41 G C 0.363 174.799 174.900 -0.773 0.000 1.042 41 G CA 0.404 44.650 45.100 -1.423 0.000 0.791 41 G HN 0.725 nan 8.290 nan 0.000 0.502 42 Q N -1.138 118.496 119.800 -0.277 0.000 2.217 42 Q HA 0.219 4.580 4.340 0.034 0.000 0.217 42 Q C 1.098 177.213 176.000 0.191 0.000 0.844 42 Q CA 0.054 55.866 55.803 0.015 0.000 0.957 42 Q CB 1.340 30.094 28.738 0.027 0.000 1.127 42 Q HN 0.479 nan 8.270 nan 0.000 0.503 43 V N 4.651 124.778 119.914 0.356 0.000 2.585 43 V HA -0.024 4.116 4.120 0.034 0.000 0.296 43 V C 0.637 176.912 176.094 0.301 0.000 1.035 43 V CA -0.249 62.227 62.300 0.292 0.000 1.084 43 V CB 0.235 32.205 31.823 0.246 0.000 0.953 43 V HN 0.194 nan 8.190 nan 0.000 0.483 44 K N 3.949 124.462 120.400 0.188 0.000 2.448 44 K HA 0.201 4.541 4.320 0.034 0.000 0.278 44 K C 0.999 177.684 176.600 0.142 0.000 1.009 44 K CA 0.463 56.838 56.287 0.147 0.000 0.995 44 K CB -0.351 32.208 32.500 0.099 0.000 0.917 44 K HN 1.264 nan 8.250 nan 0.000 0.481 45 G N 1.264 110.134 108.800 0.117 0.000 2.184 45 G HA2 -0.339 3.641 3.960 0.034 0.000 0.264 45 G HA3 -0.339 3.641 3.960 0.034 0.000 0.264 45 G C -0.396 174.544 174.900 0.067 0.000 0.975 45 G CA 0.714 45.860 45.100 0.078 0.000 0.642 45 G HN 0.768 nan 8.290 nan 0.000 0.536 46 Y N 1.868 122.148 120.300 -0.035 0.000 2.334 46 Y HA 0.607 5.177 4.550 0.034 0.000 0.328 46 Y C 0.336 176.126 175.900 -0.185 0.000 1.130 46 Y CA -0.444 57.545 58.100 -0.185 0.000 1.163 46 Y CB 1.676 39.890 38.460 -0.410 0.000 1.207 46 Y HN 0.066 nan 8.280 nan 0.000 0.471 47 S N 6.243 121.366 115.700 -0.961 0.000 2.473 47 S HA 0.279 4.769 4.470 0.034 0.000 0.312 47 S C -1.108 173.204 174.600 -0.480 0.000 1.087 47 S CA -0.364 57.528 58.200 -0.513 0.000 1.077 47 S CB -0.578 62.393 63.200 -0.381 0.000 1.065 47 S HN 0.513 nan 8.310 nan 0.000 0.510 48 Y N 1.617 121.936 120.300 0.032 0.000 2.392 48 Y HA 0.354 4.925 4.550 0.035 0.000 0.323 48 Y C 1.660 177.621 175.900 0.102 0.000 1.291 48 Y CA -0.797 57.425 58.100 0.204 0.000 1.345 48 Y CB 0.483 39.089 38.460 0.243 0.000 1.320 48 Y HN 0.490 nan 8.280 nan 0.000 0.518 49 T N -2.401 112.350 114.554 0.329 0.000 2.860 49 T HA 0.057 4.427 4.350 0.034 0.000 0.299 49 T C 0.484 175.278 174.700 0.158 0.000 1.045 49 T CA -0.653 61.562 62.100 0.191 0.000 1.071 49 T CB 0.695 69.666 68.868 0.171 0.000 0.985 49 T HN 0.527 nan 8.240 nan 0.000 0.537 50 D N 1.116 121.574 120.400 0.096 0.000 2.178 50 D HA -0.017 4.643 4.640 0.034 0.000 0.202 50 D C 2.323 178.647 176.300 0.039 0.000 0.974 50 D CA 1.495 55.530 54.000 0.058 0.000 0.841 50 D CB -0.731 40.091 40.800 0.037 0.000 0.953 50 D HN 0.747 nan 8.370 nan 0.000 0.478 51 A N 0.918 123.770 122.820 0.053 0.000 1.883 51 A HA -0.158 4.182 4.320 0.034 0.000 0.217 51 A C 2.320 179.911 177.584 0.011 0.000 1.186 51 A CA 0.956 53.013 52.037 0.032 0.000 0.624 51 A CB -0.816 18.218 19.000 0.057 0.000 0.822 51 A HN 0.264 nan 8.150 nan 0.000 0.444 52 I N -0.367 120.237 120.570 0.057 0.000 2.286 52 I HA -0.228 3.962 4.170 0.034 0.000 0.248 52 I C 2.167 178.229 176.117 -0.092 0.000 1.115 52 I CA 1.238 62.544 61.300 0.010 0.000 1.392 52 I CB -0.081 37.997 38.000 0.130 0.000 1.065 52 I HN 0.381 nan 8.210 nan 0.000 0.418 53 I N 0.622 121.143 120.570 -0.081 0.000 2.179 53 I HA -0.308 3.882 4.170 0.034 0.000 0.242 53 I C 2.097 178.146 176.117 -0.114 0.000 1.088 53 I CA 1.173 62.396 61.300 -0.128 0.000 1.357 53 I CB -0.742 37.211 38.000 -0.078 0.000 1.051 53 I HN 0.266 nan 8.210 nan 0.000 0.409 54 N N 1.027 119.680 118.700 -0.079 0.000 2.223 54 N HA -0.212 4.548 4.740 0.034 0.000 0.185 54 N C 1.799 177.243 175.510 -0.110 0.000 1.016 54 N CA 1.166 54.168 53.050 -0.081 0.000 0.863 54 N CB -0.280 38.175 38.487 -0.053 0.000 0.983 54 N HN 0.219 nan 8.380 nan 0.000 0.429 55 K N 1.671 121.993 120.400 -0.130 0.000 2.103 55 K HA -0.152 4.188 4.320 0.034 0.000 0.207 55 K C 0.131 176.608 176.600 -0.205 0.000 1.048 55 K CA 0.764 56.940 56.287 -0.184 0.000 0.930 55 K CB -0.437 31.925 32.500 -0.229 0.000 0.716 55 K HN 0.157 nan 8.250 nan 0.000 0.444 56 N N -0.474 118.104 118.700 -0.203 0.000 2.714 56 N HA -0.154 4.607 4.740 0.034 0.000 0.252 56 N C -1.430 173.984 175.510 -0.159 0.000 1.014 56 N CA 0.713 53.658 53.050 -0.175 0.000 0.735 56 N CB -1.305 37.086 38.487 -0.160 0.000 0.924 56 N HN 0.056 nan 8.380 nan 0.000 0.540 57 V N 0.906 120.590 119.914 -0.385 0.000 2.637 57 V HA 0.136 4.276 4.120 0.034 0.000 0.296 57 V C 1.018 176.729 176.094 -0.638 0.000 1.046 57 V CA -0.192 61.776 62.300 -0.554 0.000 1.066 57 V CB 1.325 32.555 31.823 -0.988 0.000 0.968 57 V HN 0.348 nan 8.190 nan 0.000 0.483 58 K N 4.000 124.114 120.400 -0.477 0.000 2.268 58 K HA 0.228 4.568 4.320 0.034 0.000 0.276 58 K C -0.907 175.476 176.600 -0.362 0.000 1.080 58 K CA -0.403 55.514 56.287 -0.616 0.000 0.910 58 K CB 0.347 32.452 32.500 -0.658 0.000 1.163 58 K HN 0.662 nan 8.250 nan 0.000 0.465 59 W N 3.733 124.919 121.300 -0.190 0.000 2.264 59 W HA -0.012 4.669 4.660 0.034 0.000 0.331 59 W C 0.481 177.000 176.519 0.001 0.000 1.364 59 W CA 0.225 57.489 57.345 -0.135 0.000 1.253 59 W CB 0.485 29.771 29.460 -0.290 0.000 1.215 59 W HN 0.708 nan 8.180 nan 0.000 0.561 60 D N -0.300 120.339 120.400 0.398 0.000 2.752 60 D HA 0.172 4.832 4.640 0.034 0.000 0.313 60 D C 0.240 176.734 176.300 0.323 0.000 1.225 60 D CA -0.709 53.495 54.000 0.340 0.000 0.976 60 D CB 0.562 41.448 40.800 0.143 0.000 1.443 60 D HN 0.271 nan 8.370 nan 0.000 0.515 61 E N -0.288 119.948 120.200 0.060 0.000 2.110 61 E HA -0.080 4.290 4.350 0.034 0.000 0.193 61 E C 0.888 177.522 176.600 0.056 0.000 0.988 61 E CA 1.523 57.871 56.400 -0.087 0.000 0.804 61 E CB -0.070 29.358 29.700 -0.452 0.000 0.745 61 E HN 0.391 nan 8.360 nan 0.000 0.458 62 D N -0.226 120.231 120.400 0.094 0.000 2.091 62 D HA -0.102 4.558 4.640 0.034 0.000 0.199 62 D C 2.132 178.485 176.300 0.087 0.000 0.980 62 D CA 1.733 55.792 54.000 0.098 0.000 0.831 62 D CB -0.544 40.310 40.800 0.089 0.000 0.987 62 D HN 0.202 nan 8.370 nan 0.000 0.460 63 S N 0.454 116.233 115.700 0.132 0.000 2.382 63 S HA -0.177 4.313 4.470 0.034 0.000 0.228 63 S C 2.003 176.738 174.600 0.225 0.000 1.027 63 S CA 0.964 59.241 58.200 0.129 0.000 0.991 63 S CB -0.318 63.005 63.200 0.206 0.000 0.823 63 S HN 0.080 nan 8.310 nan 0.000 0.469 64 M N 2.504 122.302 119.600 0.330 0.000 2.117 64 M HA -0.002 4.498 4.480 0.034 0.000 0.262 64 M C 2.353 178.728 176.300 0.126 0.000 1.065 64 M CA 1.753 57.186 55.300 0.221 0.000 1.114 64 M CB -1.028 31.672 32.600 0.168 0.000 1.361 64 M HN 0.358 nan 8.290 nan 0.000 0.408 65 S N -0.223 115.535 115.700 0.095 0.000 2.359 65 S HA -0.192 4.298 4.470 0.034 0.000 0.224 65 S C 1.779 176.389 174.600 0.018 0.000 1.035 65 S CA 1.823 60.069 58.200 0.077 0.000 1.018 65 S CB -0.364 62.897 63.200 0.101 0.000 0.876 65 S HN 0.673 nan 8.310 nan 0.000 0.448 66 E N -0.778 119.368 120.200 -0.090 0.000 2.051 66 E HA -0.164 4.206 4.350 0.034 0.000 0.192 66 E C 1.939 178.410 176.600 -0.215 0.000 0.991 66 E CA 1.404 57.659 56.400 -0.242 0.000 0.799 66 E CB -0.386 28.957 29.700 -0.596 0.000 0.748 66 E HN 0.672 nan 8.360 nan 0.000 0.449 67 Y N 1.702 121.767 120.300 -0.392 0.000 2.165 67 Y HA -0.185 4.382 4.550 0.029 0.000 0.286 67 Y C 1.984 177.941 175.900 0.094 0.000 1.155 67 Y CA 1.307 59.404 58.100 -0.005 0.000 1.164 67 Y CB -0.248 38.383 38.460 0.285 0.000 0.978 67 Y HN -0.051 nan 8.280 nan 0.000 0.513 68 L N -1.215 120.056 121.223 0.080 0.000 2.275 68 L HA -0.176 4.184 4.340 0.034 0.000 0.215 68 L C 2.155 179.100 176.870 0.125 0.000 1.119 68 L CA 1.376 56.268 54.840 0.086 0.000 0.790 68 L CB -0.838 41.273 42.059 0.087 0.000 0.919 68 L HN 0.170 nan 8.230 nan 0.000 0.443 69 T N -0.876 113.718 114.554 0.066 0.000 2.708 69 T HA -0.178 4.192 4.350 0.034 0.000 0.266 69 T C 0.825 175.536 174.700 0.019 0.000 1.037 69 T CA 1.279 63.406 62.100 0.045 0.000 1.146 69 T CB -0.198 68.692 68.868 0.036 0.000 0.865 69 T HN 0.322 nan 8.240 nan 0.000 0.435 70 N N 0.769 119.489 118.700 0.033 0.000 2.932 70 N HA 0.228 4.988 4.740 0.034 0.000 0.242 70 N C -3.146 172.408 175.510 0.073 0.000 1.351 70 N CA -1.106 51.959 53.050 0.025 0.000 0.785 70 N CB 1.519 40.028 38.487 0.037 0.000 1.501 70 N HN -0.073 nan 8.380 nan 0.000 0.584 74 Y N 1.298 121.696 120.300 0.163 0.000 2.286 74 Y HA 0.409 4.969 4.550 0.016 0.000 0.293 74 Y C 0.145 176.154 175.900 0.181 0.000 1.124 74 Y CA 1.403 59.620 58.100 0.194 0.000 1.178 74 Y CB 0.543 39.185 38.460 0.304 0.000 1.010 74 Y HN 0.031 nan 8.280 nan 0.000 0.536 75 I N 2.261 122.975 120.570 0.240 0.000 2.698 75 I HA 0.274 4.464 4.170 0.034 0.000 0.276 75 I C -2.653 173.551 176.117 0.145 0.000 1.166 75 I CA -2.064 59.302 61.300 0.109 0.000 1.101 75 I CB 1.167 39.260 38.000 0.155 0.000 1.305 75 I HN -0.101 nan 8.210 nan 0.000 0.526 76 P HA 0.148 nan 4.420 nan 0.000 0.264 76 P C 1.037 178.384 177.300 0.078 0.000 1.193 76 P CA 0.754 63.903 63.100 0.081 0.000 0.763 76 P CB 0.803 32.535 31.700 0.052 0.000 0.810 77 G N 1.297 110.151 108.800 0.090 0.000 2.213 77 G HA2 -0.224 3.756 3.960 0.034 0.000 0.226 77 G HA3 -0.224 3.756 3.960 0.034 0.000 0.226 77 G C 0.504 175.478 174.900 0.124 0.000 0.992 77 G CA 0.115 45.267 45.100 0.088 0.000 0.632 77 G HN 0.780 nan 8.290 nan 0.000 0.511 78 T N 0.813 115.469 114.554 0.170 0.000 2.932 78 T HA 0.416 4.786 4.350 0.034 0.000 0.312 78 T C 1.674 176.492 174.700 0.198 0.000 1.071 78 T CA 1.105 63.344 62.100 0.231 0.000 1.128 78 T CB 0.529 69.619 68.868 0.370 0.000 0.984 78 T HN 0.636 nan 8.240 nan 0.000 0.549 79 K N 4.023 124.546 120.400 0.204 0.000 2.374 79 K HA 0.214 4.554 4.320 0.034 0.000 0.196 79 K C 0.892 177.588 176.600 0.160 0.000 1.023 79 K CA -0.200 56.181 56.287 0.156 0.000 1.103 79 K CB 0.007 32.585 32.500 0.131 0.000 0.848 79 K HN 0.572 nan 8.250 nan 0.000 0.528 80 M N 2.352 122.079 119.600 0.211 0.000 2.307 80 M HA 0.117 4.618 4.480 0.034 0.000 0.346 80 M C -0.692 175.692 176.300 0.140 0.000 1.552 80 M CA 0.076 55.487 55.300 0.184 0.000 1.116 80 M CB 0.679 33.423 32.600 0.242 0.000 1.889 80 M HN 0.269 nan 8.290 nan 0.000 0.460 81 A N 6.888 129.780 122.820 0.120 0.000 2.774 81 A HA 0.501 4.841 4.320 0.034 0.000 0.326 81 A C -1.279 176.401 177.584 0.159 0.000 1.478 81 A CA -0.412 51.685 52.037 0.100 0.000 1.099 81 A CB -0.382 18.658 19.000 0.066 0.000 1.148 81 A HN 0.815 nan 8.150 nan 0.000 0.519 82 F N 2.144 122.071 119.950 -0.038 0.000 2.585 82 F HA 0.538 5.083 4.527 0.031 0.000 0.319 82 F C 0.733 176.497 175.800 -0.060 0.000 1.165 82 F CA -0.366 57.599 58.000 -0.059 0.000 0.949 82 F CB 1.528 40.479 39.000 -0.082 0.000 1.218 82 F HN 0.436 nan 8.300 nan 0.000 0.453 83 A N 3.942 126.353 122.820 -0.682 0.000 1.908 83 A HA 0.426 4.766 4.320 0.034 0.000 0.218 83 A C 1.236 178.439 177.584 -0.635 0.000 1.181 83 A CA 1.419 53.138 52.037 -0.529 0.000 0.627 83 A CB -1.230 17.531 19.000 -0.399 0.000 0.818 83 A HN 2.042 nan 8.150 nan 0.000 0.445 84 G N -2.859 105.167 108.800 -1.290 0.000 2.406 84 G HA2 0.204 4.184 3.960 0.034 0.000 0.680 84 G HA3 0.204 4.184 3.960 0.034 0.000 0.680 84 G C -0.976 173.716 174.900 -0.346 0.000 1.338 84 G CA -0.504 44.251 45.100 -0.574 0.000 0.941 84 G HN 0.611 nan 8.290 nan 0.000 0.633 85 L N 1.556 122.798 121.223 0.032 0.000 2.301 85 L HA 0.381 4.741 4.340 0.034 0.000 0.278 85 L C 1.217 178.112 176.870 0.042 0.000 1.022 85 L CA -1.049 53.844 54.840 0.089 0.000 0.854 85 L CB 1.428 43.610 42.059 0.204 0.000 1.226 85 L HN 0.555 nan 8.230 nan 0.000 0.429 86 K N 1.664 122.066 120.400 0.005 0.000 2.228 86 K HA 0.061 4.401 4.320 0.034 0.000 0.202 86 K C 0.279 176.892 176.600 0.021 0.000 1.051 86 K CA 0.613 56.904 56.287 0.006 0.000 0.960 86 K CB 0.093 32.585 32.500 -0.013 0.000 0.743 86 K HN 0.403 nan 8.250 nan 0.000 0.458 87 K N 1.695 122.111 120.400 0.027 0.000 2.258 87 K HA 0.050 4.390 4.320 0.034 0.000 0.284 87 K C 1.024 177.650 176.600 0.043 0.000 1.051 87 K CA -0.083 56.222 56.287 0.029 0.000 0.923 87 K CB 1.319 33.835 32.500 0.026 0.000 1.046 87 K HN 0.047 nan 8.250 nan 0.000 0.474 88 E N 3.371 123.593 120.200 0.037 0.000 2.085 88 E HA -0.269 4.101 4.350 0.034 0.000 0.194 88 E C 0.801 177.430 176.600 0.048 0.000 0.994 88 E CA 1.683 58.111 56.400 0.046 0.000 0.801 88 E CB 0.271 29.990 29.700 0.032 0.000 0.743 88 E HN 0.420 nan 8.360 nan 0.000 0.453 89 K N 0.359 120.778 120.400 0.033 0.000 2.032 89 K HA -0.176 4.164 4.320 0.034 0.000 0.209 89 K C 1.931 178.561 176.600 0.050 0.000 1.048 89 K CA 1.768 58.072 56.287 0.028 0.000 0.927 89 K CB -0.050 32.460 32.500 0.017 0.000 0.712 89 K HN 0.153 nan 8.250 nan 0.000 0.441 90 D N 0.168 120.602 120.400 0.057 0.000 2.097 90 D HA -0.111 4.550 4.640 0.034 0.000 0.195 90 D C 1.974 178.337 176.300 0.104 0.000 0.989 90 D CA 1.088 55.132 54.000 0.074 0.000 0.827 90 D CB -0.060 40.782 40.800 0.070 0.000 0.966 90 D HN 0.160 nan 8.370 nan 0.000 0.456 91 R N 0.478 121.045 120.500 0.112 0.000 2.096 91 R HA -0.068 4.293 4.340 0.034 0.000 0.235 91 R C 1.900 178.319 176.300 0.199 0.000 1.127 91 R CA 0.842 57.027 56.100 0.142 0.000 0.968 91 R CB -0.192 30.188 30.300 0.133 0.000 0.861 91 R HN 0.166 nan 8.270 nan 0.000 0.440 92 N N 0.801 119.613 118.700 0.187 0.000 2.142 92 N HA -0.130 4.630 4.740 0.034 0.000 0.186 92 N C 1.254 176.922 175.510 0.262 0.000 1.023 92 N CA 1.277 54.477 53.050 0.249 0.000 0.852 92 N CB -0.379 38.125 38.487 0.027 0.000 0.998 92 N HN 0.163 nan 8.380 nan 0.000 0.424 93 D N 0.769 121.263 120.400 0.156 0.000 2.092 93 D HA -0.131 4.530 4.640 0.034 0.000 0.193 93 D C 2.076 178.494 176.300 0.197 0.000 0.994 93 D CA 0.528 54.616 54.000 0.146 0.000 0.828 93 D CB -0.468 40.387 40.800 0.092 0.000 0.963 93 D HN 0.111 nan 8.370 nan 0.000 0.450 94 L N 0.899 122.234 121.223 0.188 0.000 2.012 94 L HA -0.123 4.237 4.340 0.034 0.000 0.210 94 L C 2.193 179.200 176.870 0.227 0.000 1.073 94 L CA 1.381 56.353 54.840 0.220 0.000 0.748 94 L CB -0.468 41.699 42.059 0.179 0.000 0.891 94 L HN 0.002 nan 8.230 nan 0.000 0.431 95 I N -1.241 119.439 120.570 0.183 0.000 2.394 95 I HA -0.274 3.916 4.170 0.034 0.000 0.251 95 I C 2.162 178.241 176.117 -0.065 0.000 1.136 95 I CA 1.439 62.748 61.300 0.015 0.000 1.425 95 I CB -0.691 37.216 38.000 -0.155 0.000 1.079 95 I HN 0.273 nan 8.210 nan 0.000 0.425 96 T N 0.110 114.796 114.554 0.220 0.000 2.684 96 T HA -0.266 4.105 4.350 0.034 0.000 0.267 96 T C 1.770 176.517 174.700 0.077 0.000 1.036 96 T CA 1.757 63.993 62.100 0.228 0.000 1.148 96 T CB -0.478 68.565 68.868 0.292 0.000 0.863 96 T HN 0.382 nan 8.240 nan 0.000 0.436 97 Y N 1.546 121.860 120.300 0.024 0.000 2.114 97 Y HA -0.092 4.478 4.550 0.033 0.000 0.284 97 Y C 2.364 178.221 175.900 -0.072 0.000 1.143 97 Y CA 1.282 59.370 58.100 -0.020 0.000 1.135 97 Y CB -0.504 37.956 38.460 -0.001 0.000 0.980 97 Y HN 0.099 nan 8.280 nan 0.000 0.499 98 M N -0.156 119.323 119.600 -0.202 0.000 2.108 98 M HA -0.222 4.278 4.480 0.034 0.000 0.261 98 M C 2.192 178.374 176.300 -0.196 0.000 1.066 98 M CA 2.477 57.629 55.300 -0.246 0.000 1.107 98 M CB -0.644 32.017 32.600 0.101 0.000 1.356 98 M HN 0.539 nan 8.290 nan 0.000 0.406 99 T N -1.595 112.745 114.554 -0.356 0.000 2.867 99 T HA -0.134 4.236 4.350 0.034 0.000 0.268 99 T C 1.767 176.269 174.700 -0.329 0.000 1.057 99 T CA 1.155 62.914 62.100 -0.567 0.000 1.136 99 T CB -0.171 68.203 68.868 -0.824 0.000 0.874 99 T HN 0.078 nan 8.240 nan 0.000 0.466 100 K N 2.427 122.650 120.400 -0.295 0.000 2.007 100 K HA 0.315 4.655 4.320 0.034 0.000 0.206 100 K C 2.504 178.944 176.600 -0.266 0.000 1.047 100 K CA 1.590 57.738 56.287 -0.233 0.000 0.937 100 K CB -1.273 31.124 32.500 -0.171 0.000 0.718 100 K HN 0.397 nan 8.250 nan 0.000 0.438 101 A N 0.437 122.984 122.820 -0.455 0.000 1.969 101 A HA 0.067 4.407 4.320 0.034 0.000 0.218 101 A C 2.170 179.595 177.584 -0.265 0.000 1.169 101 A CA 1.791 53.575 52.037 -0.422 0.000 0.635 101 A CB -0.652 17.838 19.000 -0.850 0.000 0.810 101 A HN 0.379 nan 8.150 nan 0.000 0.445 102 A N -1.089 121.543 122.820 -0.313 0.000 2.208 102 A HA 0.233 4.573 4.320 0.034 0.000 0.209 102 A C 1.309 178.473 177.584 -0.700 0.000 1.161 102 A CA 0.979 52.755 52.037 -0.436 0.000 0.782 102 A CB -0.211 18.663 19.000 -0.209 0.000 0.816 102 A HN 0.406 nan 8.150 nan 0.000 0.477 103 K N 0.000 120.190 120.400 -0.350 0.000 2.780 103 K HA 0.000 4.340 4.320 0.034 0.000 0.191 103 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 103 K CB 0.000 32.430 32.500 -0.116 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543