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 1t2h_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVSGTVcLSA LPPEATDTLN LIASDGPFPY SQDGVVFQNR ESVLPTQSYG DATA SEQUENCE YYHEYTVITP GARTRGTRRI ITGEATQEDY WTGDHYATFS LIDQTc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.346 176.300 0.077 0.000 2.045 1 D CA 0.000 54.029 54.000 0.048 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 V N 0.836 120.805 119.914 0.091 0.000 2.775 2 V HA 0.212 4.336 4.120 0.005 0.000 0.299 2 V C 1.088 177.261 176.094 0.131 0.000 1.062 2 V CA -0.076 62.312 62.300 0.146 0.000 1.063 2 V CB 1.420 33.357 31.823 0.191 0.000 0.994 2 V HN 0.637 nan 8.190 nan 0.000 0.483 3 S N 2.907 118.694 115.700 0.145 0.000 2.840 3 S HA 0.404 4.877 4.470 0.005 0.000 0.235 3 S C 0.812 175.479 174.600 0.111 0.000 0.968 3 S CA 0.491 58.758 58.200 0.112 0.000 1.026 3 S CB -0.743 62.522 63.200 0.108 0.000 0.788 3 S HN 1.488 nan 8.310 nan 0.000 0.487 4 G N 0.889 109.761 108.800 0.120 0.000 2.587 4 G HA2 -0.161 3.802 3.960 0.005 0.000 0.212 4 G HA3 -0.161 3.802 3.960 0.005 0.000 0.212 4 G C -0.525 174.445 174.900 0.117 0.000 1.327 4 G CA -0.709 44.452 45.100 0.102 0.000 0.898 4 G HN 0.293 nan 8.290 nan 0.000 0.551 5 T N -0.308 114.296 114.554 0.083 0.000 2.859 5 T HA 0.639 4.992 4.350 0.005 0.000 0.281 5 T C -0.466 174.261 174.700 0.044 0.000 1.005 5 T CA 0.192 62.333 62.100 0.070 0.000 1.025 5 T CB 1.889 70.785 68.868 0.046 0.000 0.977 5 T HN 1.553 nan 8.240 nan 0.000 0.458 6 V N 2.626 122.557 119.914 0.028 0.000 2.656 6 V HA 0.405 4.528 4.120 0.005 0.000 0.307 6 V C -0.251 175.811 176.094 -0.054 0.000 1.051 6 V CA -0.799 61.487 62.300 -0.024 0.000 0.893 6 V CB 1.087 32.874 31.823 -0.060 0.000 0.999 6 V HN 1.134 nan 8.190 nan 0.000 0.426 7 c N 6.151 124.712 118.600 -0.065 0.000 2.653 7 c HA 0.113 4.686 4.570 0.005 0.000 0.421 7 c C 1.787 175.809 174.090 -0.113 0.000 1.334 7 c CA -0.054 56.232 56.329 -0.072 0.000 1.885 7 c CB 0.305 42.779 42.510 -0.061 0.000 2.645 7 c HN 0.990 nan 8.230 nan 0.000 0.601 8 L N 4.316 125.480 121.223 -0.098 0.000 2.079 8 L HA -0.121 4.222 4.340 0.005 0.000 0.210 8 L C 2.576 179.368 176.870 -0.130 0.000 1.081 8 L CA 2.589 57.357 54.840 -0.120 0.000 0.752 8 L CB -0.657 41.356 42.059 -0.077 0.000 0.896 8 L HN 0.866 nan 8.230 nan 0.000 0.433 9 S N -1.106 114.536 115.700 -0.097 0.000 2.474 9 S HA 0.005 4.478 4.470 0.005 0.000 0.235 9 S C 1.820 176.357 174.600 -0.105 0.000 0.997 9 S CA 0.576 58.724 58.200 -0.087 0.000 0.949 9 S CB -0.641 62.522 63.200 -0.061 0.000 0.766 9 S HN 0.480 nan 8.310 nan 0.000 0.517 10 A N 0.511 123.252 122.820 -0.132 0.000 2.275 10 A HA 0.529 4.853 4.320 0.005 0.000 0.212 10 A C 0.791 178.242 177.584 -0.221 0.000 1.201 10 A CA -0.267 51.685 52.037 -0.142 0.000 0.843 10 A CB -0.175 18.752 19.000 -0.122 0.000 0.873 10 A HN 0.524 nan 8.150 nan 0.000 0.492 11 L N 0.071 121.110 121.223 -0.308 0.000 2.416 11 L HA 0.352 4.695 4.340 0.005 0.000 0.262 11 L C -2.221 174.470 176.870 -0.298 0.000 1.093 11 L CA -2.339 52.208 54.840 -0.488 0.000 0.801 11 L CB 0.466 42.072 42.059 -0.755 0.000 1.191 11 L HN -0.015 nan 8.230 nan 0.000 0.459 12 P HA 0.022 nan 4.420 nan 0.000 0.268 12 P C -2.043 175.217 177.300 -0.068 0.000 1.208 12 P CA -0.862 62.184 63.100 -0.089 0.000 0.777 12 P CB -0.019 31.695 31.700 0.024 0.000 0.875 13 P HA -0.149 nan 4.420 nan 0.000 0.220 13 P C 0.782 178.091 177.300 0.015 0.000 1.148 13 P CA 1.412 64.503 63.100 -0.015 0.000 0.803 13 P CB 0.149 31.846 31.700 -0.005 0.000 0.782 14 E N 0.351 120.581 120.200 0.049 0.000 2.265 14 E HA -0.076 4.277 4.350 0.005 0.000 0.196 14 E C 2.205 178.875 176.600 0.117 0.000 0.996 14 E CA 1.204 57.657 56.400 0.089 0.000 0.832 14 E CB -1.016 28.755 29.700 0.119 0.000 0.756 14 E HN 0.238 nan 8.360 nan 0.000 0.491 15 A N 0.245 123.128 122.820 0.105 0.000 1.902 15 A HA -0.195 4.128 4.320 0.005 0.000 0.217 15 A C 2.311 179.937 177.584 0.071 0.000 1.181 15 A CA 1.912 54.028 52.037 0.131 0.000 0.623 15 A CB -0.890 18.106 19.000 -0.006 0.000 0.818 15 A HN 0.250 nan 8.150 nan 0.000 0.443 16 T N 0.362 114.928 114.554 0.020 0.000 2.746 16 T HA -0.130 4.223 4.350 0.005 0.000 0.267 16 T C 1.505 176.220 174.700 0.026 0.000 1.039 16 T CA 1.535 63.641 62.100 0.009 0.000 1.142 16 T CB -0.439 68.422 68.868 -0.011 0.000 0.866 16 T HN 0.485 nan 8.240 nan 0.000 0.444 17 D N 1.021 121.445 120.400 0.040 0.000 2.104 17 D HA -0.083 4.560 4.640 0.005 0.000 0.194 17 D C 2.326 178.666 176.300 0.067 0.000 0.994 17 D CA 1.357 55.385 54.000 0.047 0.000 0.830 17 D CB -0.701 40.134 40.800 0.059 0.000 0.959 17 D HN 0.330 nan 8.370 nan 0.000 0.452 18 T N 1.204 115.821 114.554 0.104 0.000 2.746 18 T HA -0.056 4.297 4.350 0.005 0.000 0.267 18 T C 2.248 176.989 174.700 0.068 0.000 1.039 18 T CA 0.460 62.640 62.100 0.134 0.000 1.142 18 T CB -0.293 68.683 68.868 0.181 0.000 0.866 18 T HN 0.112 nan 8.240 nan 0.000 0.444 19 L N 1.181 122.430 121.223 0.044 0.000 2.079 19 L HA -0.134 4.209 4.340 0.005 0.000 0.210 19 L C 2.509 179.368 176.870 -0.018 0.000 1.081 19 L CA 0.959 55.798 54.840 -0.001 0.000 0.752 19 L CB -0.575 41.487 42.059 0.004 0.000 0.896 19 L HN 0.220 nan 8.230 nan 0.000 0.433 20 N N -0.027 118.668 118.700 -0.008 0.000 2.188 20 N HA -0.120 4.623 4.740 0.005 0.000 0.184 20 N C 1.905 177.388 175.510 -0.046 0.000 1.018 20 N CA 1.141 54.176 53.050 -0.025 0.000 0.858 20 N CB -0.225 38.250 38.487 -0.021 0.000 0.989 20 N HN 0.314 nan 8.380 nan 0.000 0.426 21 L N 0.403 121.608 121.223 -0.031 0.000 2.109 21 L HA -0.003 4.340 4.340 0.005 0.000 0.207 21 L C 2.061 178.898 176.870 -0.056 0.000 1.086 21 L CA 0.627 55.408 54.840 -0.098 0.000 0.760 21 L CB -0.318 41.715 42.059 -0.044 0.000 0.910 21 L HN 0.081 nan 8.230 nan 0.000 0.437 22 I N 0.247 120.821 120.570 0.008 0.000 2.226 22 I HA -0.286 3.887 4.170 0.005 0.000 0.245 22 I C 2.816 178.902 176.117 -0.052 0.000 1.100 22 I CA 1.231 62.484 61.300 -0.079 0.000 1.374 22 I CB -0.431 37.378 38.000 -0.318 0.000 1.057 22 I HN 0.189 nan 8.210 nan 0.000 0.413 23 A N 0.506 123.290 122.820 -0.060 0.000 1.978 23 A HA -0.217 4.106 4.320 0.005 0.000 0.220 23 A C 2.383 179.936 177.584 -0.051 0.000 1.170 23 A CA 2.201 54.208 52.037 -0.050 0.000 0.636 23 A CB -0.692 18.281 19.000 -0.045 0.000 0.810 23 A HN 0.540 nan 8.150 nan 0.000 0.448 24 S N -1.707 113.946 115.700 -0.077 0.000 2.548 24 S HA 0.144 4.617 4.470 0.005 0.000 0.215 24 S C 0.403 174.941 174.600 -0.104 0.000 0.976 24 S CA 0.739 58.883 58.200 -0.094 0.000 0.908 24 S CB -0.204 62.922 63.200 -0.123 0.000 0.781 24 S HN 0.492 nan 8.310 nan 0.000 0.519 25 D N 1.316 121.672 120.400 -0.074 0.000 2.737 25 D HA 0.015 4.658 4.640 0.005 0.000 0.238 25 D C 0.616 176.721 176.300 -0.325 0.000 1.157 25 D CA 1.517 55.517 54.000 0.001 0.000 0.694 25 D CB -1.447 39.407 40.800 0.091 0.000 1.021 25 D HN 1.116 nan 8.370 nan 0.000 0.420 26 G N -0.722 107.542 108.800 -0.894 0.000 2.615 26 G HA2 -0.164 3.799 3.960 0.005 0.000 0.218 26 G HA3 -0.164 3.799 3.960 0.005 0.000 0.218 26 G C -2.403 172.192 174.900 -0.508 0.000 1.339 26 G CA -0.497 43.846 45.100 -1.262 0.000 0.884 26 G HN 0.398 nan 8.290 nan 0.000 0.559 27 P HA 0.522 nan 4.420 nan 0.000 0.269 27 P C -0.389 176.696 177.300 -0.358 0.000 1.209 27 P CA 0.072 62.999 63.100 -0.288 0.000 0.776 27 P CB 0.179 31.812 31.700 -0.112 0.000 0.876 28 F N 2.802 122.789 119.950 0.061 0.000 2.432 28 F HA 0.336 4.866 4.527 0.005 0.000 0.329 28 F C -0.638 175.190 175.800 0.045 0.000 1.076 28 F CA -1.786 56.267 58.000 0.089 0.000 1.018 28 F CB 0.222 39.319 39.000 0.161 0.000 1.201 28 F HN 0.326 nan 8.300 nan 0.000 0.489 29 P HA -0.101 nan 4.420 nan 0.000 0.220 29 P C -0.563 176.645 177.300 -0.154 0.000 1.152 29 P CA 1.404 64.481 63.100 -0.038 0.000 0.812 29 P CB 0.235 31.861 31.700 -0.122 0.000 0.792 30 Y N 0.012 120.405 120.300 0.155 0.000 2.409 30 Y HA 0.203 4.756 4.550 0.005 0.000 0.339 30 Y C 2.002 177.957 175.900 0.092 0.000 1.033 30 Y CA -0.468 57.693 58.100 0.102 0.000 1.094 30 Y CB 1.590 40.097 38.460 0.078 0.000 1.210 30 Y HN -0.166 nan 8.280 nan 0.000 0.456 31 S N 0.083 115.927 115.700 0.240 0.000 2.447 31 S HA -0.140 4.333 4.470 0.005 0.000 0.233 31 S C 1.190 175.849 174.600 0.099 0.000 1.006 31 S CA 0.909 59.198 58.200 0.148 0.000 0.957 31 S CB -0.022 63.247 63.200 0.115 0.000 0.773 31 S HN 0.721 nan 8.310 nan 0.000 0.507 32 Q N 1.294 121.152 119.800 0.098 0.000 2.472 32 Q HA 0.141 4.484 4.340 0.005 0.000 0.208 32 Q C -0.546 175.413 176.000 -0.068 0.000 0.958 32 Q CA 0.392 56.203 55.803 0.014 0.000 0.932 32 Q CB -0.318 28.421 28.738 0.002 0.000 1.007 32 Q HN 0.596 nan 8.270 nan 0.000 0.508 33 D N 0.305 120.671 120.400 -0.055 0.000 2.425 33 D HA 0.198 4.841 4.640 0.005 0.000 0.247 33 D C 1.120 177.106 176.300 -0.524 0.000 1.147 33 D CA 0.960 54.791 54.000 -0.281 0.000 0.879 33 D CB 0.867 41.572 40.800 -0.159 0.000 1.179 33 D HN 0.326 nan 8.370 nan 0.000 0.456 34 G N 0.987 109.214 108.800 -0.955 0.000 2.175 34 G HA2 -0.249 3.714 3.960 0.005 0.000 0.244 34 G HA3 -0.249 3.714 3.960 0.005 0.000 0.244 34 G C 0.516 175.261 174.900 -0.259 0.000 0.982 34 G CA 0.246 44.883 45.100 -0.771 0.000 0.641 34 G HN 0.690 nan 8.290 nan 0.000 0.527 35 V N -0.938 118.847 119.914 -0.215 0.000 3.237 35 V HA 0.681 4.804 4.120 0.005 0.000 0.305 35 V C 1.388 177.430 176.094 -0.087 0.000 1.096 35 V CA -0.561 61.695 62.300 -0.073 0.000 1.130 35 V CB 1.375 33.159 31.823 -0.066 0.000 1.048 35 V HN 0.661 nan 8.190 nan 0.000 0.484 36 V N 3.361 123.180 119.914 -0.159 0.000 2.655 36 V HA 0.100 4.223 4.120 0.005 0.000 0.300 36 V C 0.114 176.077 176.094 -0.219 0.000 1.044 36 V CA 0.223 62.280 62.300 -0.405 0.000 1.095 36 V CB 0.303 31.773 31.823 -0.588 0.000 0.952 36 V HN 0.787 nan 8.190 nan 0.000 0.485 37 F N 4.605 124.369 119.950 -0.310 0.000 2.411 37 F HA 0.323 4.853 4.527 0.005 0.000 0.355 37 F C 1.179 176.854 175.800 -0.208 0.000 1.117 37 F CA -0.320 57.541 58.000 -0.231 0.000 1.139 37 F CB 1.220 40.127 39.000 -0.154 0.000 1.120 37 F HN 0.612 nan 8.300 nan 0.000 0.493 38 Q N 2.901 122.176 119.800 -0.875 0.000 2.424 38 Q HA -0.057 4.286 4.340 0.005 0.000 0.204 38 Q C 0.389 175.962 176.000 -0.712 0.000 0.933 38 Q CA 0.475 55.926 55.803 -0.586 0.000 0.929 38 Q CB -0.108 28.448 28.738 -0.303 0.000 1.037 38 Q HN 0.798 nan 8.270 nan 0.000 0.511 39 N N 0.956 118.760 118.700 -1.493 0.000 2.725 39 N HA -0.218 4.525 4.740 0.005 0.000 0.251 39 N C 0.093 175.365 175.510 -0.396 0.000 1.031 39 N CA 0.405 52.925 53.050 -0.884 0.000 0.720 39 N CB -0.534 37.688 38.487 -0.442 0.000 0.930 39 N HN 0.293 nan 8.380 nan 0.000 0.543 40 R N -0.177 120.100 120.500 -0.372 0.000 2.115 40 R HA -0.089 4.254 4.340 0.005 0.000 0.230 40 R C 0.641 176.880 176.300 -0.101 0.000 1.111 40 R CA 1.442 57.429 56.100 -0.189 0.000 0.976 40 R CB 0.034 30.235 30.300 -0.165 0.000 0.870 40 R HN 0.400 nan 8.270 nan 0.000 0.445 41 E N -0.200 119.961 120.200 -0.065 0.000 2.465 41 E HA 0.088 4.441 4.350 0.005 0.000 0.191 41 E C -0.014 176.582 176.600 -0.006 0.000 1.053 41 E CA -0.010 56.384 56.400 -0.011 0.000 0.869 41 E CB 0.617 30.337 29.700 0.034 0.000 0.977 41 E HN 0.014 nan 8.360 nan 0.000 0.483 42 S N -0.827 114.850 115.700 -0.037 0.000 3.587 42 S HA -0.190 4.283 4.470 0.005 0.000 0.337 42 S C 1.269 175.859 174.600 -0.017 0.000 1.119 42 S CA 0.540 58.718 58.200 -0.036 0.000 0.976 42 S CB -1.928 61.257 63.200 -0.026 0.000 0.922 42 S HN 0.211 nan 8.310 nan 0.000 0.503 43 V N -0.211 119.712 119.914 0.017 0.000 2.358 43 V HA -0.049 4.074 4.120 0.005 0.000 0.246 43 V C 1.394 177.446 176.094 -0.070 0.000 1.047 43 V CA 1.605 63.935 62.300 0.050 0.000 1.035 43 V CB -0.303 31.657 31.823 0.228 0.000 0.658 43 V HN 0.555 nan 8.190 nan 0.000 0.452 44 L N 0.041 121.119 121.223 -0.241 0.000 2.439 44 L HA 0.348 4.691 4.340 0.005 0.000 0.259 44 L C -2.222 174.557 176.870 -0.150 0.000 1.129 44 L CA -1.933 52.669 54.840 -0.396 0.000 0.803 44 L CB 0.096 41.612 42.059 -0.904 0.000 1.161 44 L HN 0.025 nan 8.230 nan 0.000 0.462 45 P HA -0.024 nan 4.420 nan 0.000 0.265 45 P C -0.668 176.658 177.300 0.043 0.000 1.187 45 P CA 0.095 63.205 63.100 0.016 0.000 0.766 45 P CB 0.262 31.987 31.700 0.042 0.000 0.820 46 T N 4.716 119.264 114.554 -0.010 0.000 2.853 46 T HA 0.169 4.522 4.350 0.005 0.000 0.298 46 T C 0.104 174.745 174.700 -0.098 0.000 0.978 46 T CA 0.089 62.175 62.100 -0.022 0.000 1.152 46 T CB -0.119 68.730 68.868 -0.031 0.000 0.914 46 T HN 0.318 nan 8.240 nan 0.000 0.539 47 Q N 1.375 121.109 119.800 -0.109 0.000 2.553 47 Q HA 0.406 4.749 4.340 0.005 0.000 0.293 47 Q C -0.394 175.540 176.000 -0.111 0.000 1.038 47 Q CA -0.791 54.851 55.803 -0.269 0.000 0.777 47 Q CB 1.972 30.270 28.738 -0.733 0.000 1.487 47 Q HN 0.584 nan 8.270 nan 0.000 0.426 48 S N 0.621 116.274 115.700 -0.079 0.000 2.566 48 S HA 0.002 4.475 4.470 0.005 0.000 0.280 48 S C -0.276 174.361 174.600 0.062 0.000 1.343 48 S CA -0.144 58.069 58.200 0.022 0.000 1.036 48 S CB -0.092 63.138 63.200 0.049 0.000 0.866 48 S HN 0.457 nan 8.310 nan 0.000 0.526 49 Y N 1.522 121.811 120.300 -0.019 0.000 2.717 49 Y HA 0.315 4.868 4.550 0.005 0.000 0.330 49 Y C 1.308 177.198 175.900 -0.016 0.000 1.217 49 Y CA 1.380 59.464 58.100 -0.027 0.000 1.506 49 Y CB -0.222 38.212 38.460 -0.043 0.000 1.268 49 Y HN 0.882 nan 8.280 nan 0.000 0.561 50 G N 3.882 112.301 108.800 -0.636 0.000 2.213 50 G HA2 -0.394 3.569 3.960 0.005 0.000 0.226 50 G HA3 -0.394 3.569 3.960 0.005 0.000 0.226 50 G C 0.668 175.430 174.900 -0.230 0.000 0.992 50 G CA 0.338 45.157 45.100 -0.467 0.000 0.632 50 G HN 0.778 nan 8.290 nan 0.000 0.511 51 Y N 0.705 120.834 120.300 -0.285 0.000 2.224 51 Y HA 0.301 4.855 4.550 0.005 0.000 0.289 51 Y C 1.029 176.759 175.900 -0.283 0.000 1.146 51 Y CA 1.437 59.357 58.100 -0.300 0.000 1.182 51 Y CB 0.055 38.224 38.460 -0.485 0.000 0.983 51 Y HN 0.308 nan 8.280 nan 0.000 0.524 52 Y N 0.488 120.803 120.300 0.024 0.000 2.387 52 Y HA 0.422 4.974 4.550 0.004 0.000 0.336 52 Y C -0.107 175.665 175.900 -0.213 0.000 1.067 52 Y CA -1.183 56.958 58.100 0.068 0.000 1.114 52 Y CB 0.822 39.426 38.460 0.241 0.000 1.208 52 Y HN -0.051 nan 8.280 nan 0.000 0.458 53 H N 0.971 120.181 119.070 0.233 0.000 2.865 53 H HA 0.438 4.996 4.556 0.005 0.000 0.372 53 H C -1.081 174.260 175.328 0.023 0.000 1.173 53 H CA -1.072 55.012 56.048 0.059 0.000 1.147 53 H CB 2.695 32.447 29.762 -0.016 0.000 1.805 53 H HN 0.740 nan 8.280 nan 0.000 0.553 54 E N 0.986 121.097 120.200 -0.149 0.000 2.312 54 E HA 0.552 4.905 4.350 0.005 0.000 0.267 54 E C -1.688 174.564 176.600 -0.581 0.000 0.894 54 E CA -0.879 55.431 56.400 -0.149 0.000 0.773 54 E CB 2.336 32.042 29.700 0.011 0.000 1.241 54 E HN 0.397 nan 8.360 nan 0.000 0.432 55 Y N -0.033 120.270 120.300 0.005 0.000 2.504 55 Y HA 0.286 4.839 4.550 0.005 0.000 0.344 55 Y C -0.212 175.692 175.900 0.007 0.000 1.023 55 Y CA -1.080 57.002 58.100 -0.030 0.000 1.020 55 Y CB 2.547 40.993 38.460 -0.023 0.000 1.282 55 Y HN 0.454 nan 8.280 nan 0.000 0.454 56 T N 2.710 117.360 114.554 0.159 0.000 2.916 56 T HA 0.285 4.638 4.350 0.005 0.000 0.303 56 T C -0.216 174.588 174.700 0.173 0.000 1.025 56 T CA -0.259 61.909 62.100 0.114 0.000 1.142 56 T CB 0.291 69.256 68.868 0.161 0.000 0.947 56 T HN 0.323 nan 8.240 nan 0.000 0.544 57 V N 5.363 125.341 119.914 0.106 0.000 2.328 57 V HA 0.285 4.408 4.120 0.005 0.000 0.278 57 V C 0.606 176.785 176.094 0.141 0.000 1.021 57 V CA -0.758 61.640 62.300 0.163 0.000 0.838 57 V CB 0.639 32.599 31.823 0.229 0.000 0.999 57 V HN 0.791 nan 8.190 nan 0.000 0.447 58 I N 4.101 124.775 120.570 0.174 0.000 2.775 58 I HA 0.016 4.189 4.170 0.005 0.000 0.290 58 I C 0.724 176.917 176.117 0.128 0.000 1.203 58 I CA 0.883 62.284 61.300 0.168 0.000 1.433 58 I CB 0.636 38.739 38.000 0.172 0.000 1.354 58 I HN 0.546 nan 8.210 nan 0.000 0.579 59 T N 7.697 122.313 114.554 0.102 0.000 2.781 59 T HA 0.295 4.649 4.350 0.005 0.000 0.305 59 T C -2.230 172.514 174.700 0.075 0.000 1.001 59 T CA -1.230 60.919 62.100 0.082 0.000 0.950 59 T CB 0.752 69.652 68.868 0.053 0.000 0.955 59 T HN 0.304 nan 8.240 nan 0.000 0.471 60 P HA 0.237 nan 4.420 nan 0.000 0.264 60 P C 1.167 178.495 177.300 0.046 0.000 1.183 60 P CA 0.884 64.017 63.100 0.056 0.000 0.763 60 P CB 0.379 32.107 31.700 0.047 0.000 0.807 61 G N 1.760 110.586 108.800 0.043 0.000 2.241 61 G HA2 -0.221 3.743 3.960 0.005 0.000 0.244 61 G HA3 -0.221 3.743 3.960 0.005 0.000 0.244 61 G C 0.456 175.376 174.900 0.034 0.000 0.998 61 G CA 0.006 45.127 45.100 0.034 0.000 0.621 61 G HN 0.870 nan 8.290 nan 0.000 0.519 62 A N 0.648 123.492 122.820 0.039 0.000 2.440 62 A HA 0.636 4.959 4.320 0.005 0.000 0.251 62 A C 1.399 179.007 177.584 0.040 0.000 1.089 62 A CA 0.947 53.003 52.037 0.032 0.000 0.779 62 A CB 0.182 19.199 19.000 0.029 0.000 1.022 62 A HN 1.146 nan 8.150 nan 0.000 0.492 63 R N 1.455 121.972 120.500 0.028 0.000 2.275 63 R HA 0.024 4.367 4.340 0.005 0.000 0.199 63 R C 0.687 177.009 176.300 0.038 0.000 0.989 63 R CA 1.187 57.307 56.100 0.034 0.000 1.016 63 R CB -0.540 29.773 30.300 0.023 0.000 0.918 63 R HN 0.682 nan 8.270 nan 0.000 0.473 64 T N -2.613 111.953 114.554 0.020 0.000 2.876 64 T HA 0.334 4.687 4.350 0.005 0.000 0.277 64 T C 0.821 175.509 174.700 -0.019 0.000 0.997 64 T CA -1.031 61.069 62.100 -0.000 0.000 0.966 64 T CB 1.565 70.418 68.868 -0.025 0.000 1.312 64 T HN 0.050 nan 8.240 nan 0.000 0.598 65 R N 0.043 120.471 120.500 -0.120 0.000 2.328 65 R HA 0.298 4.641 4.340 0.005 0.000 0.207 65 R C 1.506 177.737 176.300 -0.116 0.000 1.056 65 R CA 0.750 56.699 56.100 -0.252 0.000 1.016 65 R CB -1.002 29.005 30.300 -0.489 0.000 0.872 65 R HN 1.013 nan 8.270 nan 0.000 0.471 66 G N -0.198 108.567 108.800 -0.057 0.000 2.642 66 G HA2 -0.332 3.631 3.960 0.005 0.000 0.231 66 G HA3 -0.332 3.631 3.960 0.005 0.000 0.231 66 G C 0.397 175.280 174.900 -0.028 0.000 1.338 66 G CA 0.066 45.142 45.100 -0.039 0.000 0.883 66 G HN 0.278 nan 8.290 nan 0.000 0.570 67 T N -2.421 112.087 114.554 -0.076 0.000 3.084 67 T HA 0.481 4.834 4.350 0.005 0.000 0.270 67 T C 0.757 175.240 174.700 -0.361 0.000 1.008 67 T CA 0.387 62.410 62.100 -0.129 0.000 0.900 67 T CB 0.192 68.998 68.868 -0.103 0.000 1.084 67 T HN 0.683 nan 8.240 nan 0.000 0.538 68 R N 1.544 121.845 120.500 -0.332 0.000 2.346 68 R HA 0.725 5.068 4.340 0.005 0.000 0.311 68 R C -0.378 175.649 176.300 -0.456 0.000 0.983 68 R CA -0.780 55.010 56.100 -0.516 0.000 0.880 68 R CB 1.040 31.183 30.300 -0.261 0.000 1.100 68 R HN 0.108 nan 8.270 nan 0.000 0.453 69 R N 2.605 122.740 120.500 -0.608 0.000 2.739 69 R HA 0.469 4.813 4.340 0.005 0.000 0.271 69 R C -0.781 175.428 176.300 -0.151 0.000 1.010 69 R CA -0.858 55.058 56.100 -0.306 0.000 0.897 69 R CB 1.772 31.859 30.300 -0.355 0.000 1.236 69 R HN 0.516 nan 8.270 nan 0.000 0.466 70 I N 2.346 122.974 120.570 0.098 0.000 2.378 70 I HA 0.329 4.502 4.170 0.005 0.000 0.291 70 I C -0.413 175.858 176.117 0.257 0.000 0.992 70 I CA -1.001 60.430 61.300 0.218 0.000 1.154 70 I CB 1.492 39.641 38.000 0.248 0.000 1.315 70 I HN 0.279 nan 8.210 nan 0.000 0.448 71 I N 5.374 126.089 120.570 0.241 0.000 2.354 71 I HA 0.233 4.406 4.170 0.005 0.000 0.292 71 I C 0.568 176.897 176.117 0.353 0.000 0.989 71 I CA -0.264 61.160 61.300 0.207 0.000 1.188 71 I CB 1.728 39.645 38.000 -0.139 0.000 1.342 71 I HN 0.525 nan 8.210 nan 0.000 0.457 72 T N 2.448 117.241 114.554 0.398 0.000 2.909 72 T HA 0.834 5.187 4.350 0.005 0.000 0.286 72 T C 0.242 175.200 174.700 0.431 0.000 1.002 72 T CA -0.731 61.570 62.100 0.335 0.000 1.074 72 T CB 1.500 70.524 68.868 0.261 0.000 0.984 72 T HN 0.684 nan 8.240 nan 0.000 0.495 73 G N 0.567 109.570 108.800 0.338 0.000 2.601 73 G HA2 0.446 4.409 3.960 0.005 0.000 0.317 73 G HA3 0.446 4.409 3.960 0.005 0.000 0.317 73 G C 0.252 175.003 174.900 -0.248 0.000 1.246 73 G CA -0.840 44.312 45.100 0.086 0.000 1.012 73 G HN 0.800 nan 8.290 nan 0.000 0.494 74 E N -0.512 119.224 120.200 -0.774 0.000 2.371 74 E HA 0.147 4.500 4.350 0.005 0.000 0.194 74 E C 1.479 177.983 176.600 -0.159 0.000 1.012 74 E CA 0.243 56.363 56.400 -0.467 0.000 0.860 74 E CB 0.287 29.615 29.700 -0.619 0.000 0.811 74 E HN 0.467 nan 8.360 nan 0.000 0.502 75 A N 1.310 124.110 122.820 -0.034 0.000 2.332 75 A HA 0.187 4.510 4.320 0.005 0.000 0.258 75 A C 0.310 177.893 177.584 -0.001 0.000 1.087 75 A CA -0.351 51.704 52.037 0.030 0.000 0.802 75 A CB 0.334 19.395 19.000 0.101 0.000 1.042 75 A HN -0.026 nan 8.150 nan 0.000 0.489 76 T N 2.654 117.209 114.554 0.000 0.000 2.867 76 T HA 0.189 4.542 4.350 0.005 0.000 0.297 76 T C 0.305 174.993 174.700 -0.020 0.000 0.989 76 T CA 0.559 62.651 62.100 -0.012 0.000 1.159 76 T CB 0.252 69.116 68.868 -0.007 0.000 0.928 76 T HN 0.657 nan 8.240 nan 0.000 0.538 77 Q N 0.000 119.781 119.800 -0.032 0.000 2.481 77 Q HA -0.202 4.141 4.340 0.005 0.000 0.258 77 Q C 0.125 176.075 176.000 -0.082 0.000 0.961 77 Q CA 0.816 56.591 55.803 -0.047 0.000 1.121 77 Q CB -1.288 27.427 28.738 -0.038 0.000 1.503 77 Q HN 0.904 nan 8.270 nan 0.000 0.544 78 E N 1.437 121.589 120.200 -0.079 0.000 1.861 78 E HA 0.098 4.451 4.350 0.005 0.000 0.263 78 E C -0.760 175.710 176.600 -0.217 0.000 1.137 78 E CA 0.048 56.355 56.400 -0.153 0.000 0.944 78 E CB 0.350 30.051 29.700 0.001 0.000 1.092 78 E HN 0.050 nan 8.360 nan 0.000 0.420 79 D N 3.716 123.912 120.400 -0.340 0.000 2.757 79 D HA 0.179 4.822 4.640 0.005 0.000 0.249 79 D C -1.096 175.040 176.300 -0.274 0.000 1.168 79 D CA -0.424 53.465 54.000 -0.186 0.000 0.870 79 D CB 1.245 42.017 40.800 -0.046 0.000 1.411 79 D HN 0.334 nan 8.370 nan 0.000 0.525 80 Y N 0.569 120.961 120.300 0.153 0.000 2.393 80 Y HA 0.284 4.836 4.550 0.004 0.000 0.341 80 Y C 0.083 176.172 175.900 0.316 0.000 0.988 80 Y CA -1.112 57.112 58.100 0.205 0.000 1.078 80 Y CB 2.129 40.637 38.460 0.079 0.000 1.203 80 Y HN 0.361 nan 8.280 nan 0.000 0.453 81 W N 3.671 125.145 121.300 0.289 0.000 2.365 81 W HA 0.506 5.168 4.660 0.004 0.000 0.316 81 W C -1.226 175.361 176.519 0.114 0.000 1.164 81 W CA -0.475 56.966 57.345 0.160 0.000 1.204 81 W CB 1.886 31.394 29.460 0.080 0.000 1.213 81 W HN 0.507 nan 8.180 nan 0.000 0.539 82 T N 3.315 117.354 114.554 -0.858 0.000 2.848 82 T HA 0.458 4.811 4.350 0.005 0.000 0.285 82 T C 0.468 174.216 174.700 -1.586 0.000 0.995 82 T CA -0.097 61.297 62.100 -1.176 0.000 0.970 82 T CB 1.224 69.337 68.868 -1.258 0.000 0.976 82 T HN 0.562 nan 8.240 nan 0.000 0.441 83 G N 2.093 110.242 108.800 -1.085 0.000 3.159 83 G HA2 0.199 4.162 3.960 0.005 0.000 0.232 83 G HA3 0.199 4.162 3.960 0.005 0.000 0.232 83 G C 0.185 174.862 174.900 -0.372 0.000 1.116 83 G CA -0.114 44.610 45.100 -0.627 0.000 0.767 83 G HN 0.780 nan 8.290 nan 0.000 0.547 84 D N -1.932 118.216 120.400 -0.420 0.000 2.895 84 D HA 0.089 4.732 4.640 0.005 0.000 0.350 84 D C 0.446 176.598 176.300 -0.247 0.000 1.389 84 D CA -1.138 52.708 54.000 -0.256 0.000 0.812 84 D CB -1.161 39.533 40.800 -0.176 0.000 1.164 84 D HN 0.184 nan 8.370 nan 0.000 0.455 85 H N 1.091 119.843 119.070 -0.530 0.000 2.748 85 H HA -0.286 4.273 4.556 0.005 0.000 0.322 85 H C -0.562 174.524 175.328 -0.404 0.000 1.208 85 H CA 1.257 56.951 56.048 -0.590 0.000 1.151 85 H CB -1.353 28.256 29.762 -0.256 0.000 1.505 85 H HN 0.483 nan 8.280 nan 0.000 0.429 86 Y N -4.371 115.663 120.300 -0.444 0.000 4.929 86 Y HA -0.369 4.184 4.550 0.005 0.000 0.252 86 Y C 1.720 177.422 175.900 -0.330 0.000 0.950 86 Y CA 1.311 59.126 58.100 -0.475 0.000 1.935 86 Y CB -2.043 36.385 38.460 -0.053 0.000 1.440 86 Y HN 0.440 nan 8.280 nan 0.000 0.567 87 A N 0.032 122.736 122.820 -0.194 0.000 1.897 87 A HA 0.179 4.502 4.320 0.005 0.000 0.215 87 A C 1.449 178.954 177.584 -0.131 0.000 1.181 87 A CA 1.912 53.896 52.037 -0.089 0.000 0.620 87 A CB -0.245 18.715 19.000 -0.066 0.000 0.821 87 A HN 0.727 nan 8.150 nan 0.000 0.443 88 T N -4.370 110.000 114.554 -0.307 0.000 2.906 88 T HA 0.699 5.052 4.350 0.005 0.000 0.295 88 T C -0.922 173.498 174.700 -0.466 0.000 1.075 88 T CA -0.724 61.251 62.100 -0.208 0.000 1.005 88 T CB 1.537 70.357 68.868 -0.080 0.000 1.136 88 T HN 0.094 nan 8.240 nan 0.000 0.498 89 F N 0.085 120.024 119.950 -0.019 0.000 2.588 89 F HA 0.702 5.232 4.527 0.004 0.000 0.310 89 F C 0.121 175.998 175.800 0.129 0.000 1.082 89 F CA -0.751 57.257 58.000 0.013 0.000 0.929 89 F CB 2.898 41.856 39.000 -0.070 0.000 1.254 89 F HN 0.687 nan 8.300 nan 0.000 0.455 90 S N 2.071 118.035 115.700 0.440 0.000 2.513 90 S HA 0.569 5.042 4.470 0.005 0.000 0.299 90 S C -1.271 173.576 174.600 0.411 0.000 1.087 90 S CA -0.606 57.816 58.200 0.370 0.000 1.012 90 S CB 1.982 65.365 63.200 0.304 0.000 1.044 90 S HN 0.529 nan 8.310 nan 0.000 0.485 91 L N 3.429 124.835 121.223 0.306 0.000 2.410 91 L HA 0.415 4.758 4.340 0.005 0.000 0.273 91 L C -0.786 176.133 176.870 0.083 0.000 1.152 91 L CA 0.330 55.257 54.840 0.143 0.000 0.855 91 L CB -0.051 42.056 42.059 0.080 0.000 1.129 91 L HN 0.571 nan 8.230 nan 0.000 0.463 92 I N 4.521 125.107 120.570 0.027 0.000 2.371 92 I HA 0.160 4.333 4.170 0.005 0.000 0.290 92 I C -0.237 175.867 176.117 -0.022 0.000 1.028 92 I CA -0.277 61.032 61.300 0.014 0.000 1.345 92 I CB 0.941 38.958 38.000 0.028 0.000 1.407 92 I HN 0.562 nan 8.210 nan 0.000 0.501 93 D N 6.217 126.603 120.400 -0.023 0.000 2.412 93 D HA 0.142 4.785 4.640 0.005 0.000 0.224 93 D C 0.511 176.791 176.300 -0.033 0.000 1.093 93 D CA -0.203 53.781 54.000 -0.026 0.000 0.850 93 D CB 1.130 41.919 40.800 -0.019 0.000 1.046 93 D HN 0.478 nan 8.370 nan 0.000 0.507 94 Q N 1.277 121.058 119.800 -0.032 0.000 2.482 94 Q HA -0.025 4.319 4.340 0.005 0.000 0.209 94 Q C 1.389 177.371 176.000 -0.030 0.000 0.961 94 Q CA 0.747 56.530 55.803 -0.033 0.000 0.945 94 Q CB 0.293 29.013 28.738 -0.029 0.000 1.012 94 Q HN 0.536 nan 8.270 nan 0.000 0.515 95 T N -3.170 111.368 114.554 -0.026 0.000 3.086 95 T HA 0.144 4.497 4.350 0.005 0.000 0.250 95 T C 0.718 175.404 174.700 -0.024 0.000 1.074 95 T CA -0.199 61.888 62.100 -0.023 0.000 0.988 95 T CB -0.393 68.464 68.868 -0.018 0.000 0.988 95 T HN 0.354 nan 8.240 nan 0.000 0.530 96 c N 0.000 118.583 118.600 -0.029 0.000 2.653 96 c HA 0.000 4.573 4.570 0.005 0.000 0.325 96 c CA 0.000 56.311 56.329 -0.030 0.000 1.963 96 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 96 c HN 0.000 nan 8.230 nan 0.000 0.568