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 1syr_1_B DATA FIRST_RESID 10 DATA SEQUENCE VKIVTSQAEF DSIISQNELV IVDFFAEWCG PCKRIAPFYE ECSKTYTKMV DATA SEQUENCE FIKVDVDEVS EVTEKENITS MPTFKVYKNG SSVDTLLGAN DSALKQLIEK DATA SEQUENCE YA 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.119 176.094 0.041 0.000 1.182 10 V CA 0.000 62.315 62.300 0.025 0.000 1.235 10 V CB 0.000 31.869 31.823 0.076 0.000 1.184 11 K N 4.005 124.436 120.400 0.052 0.000 2.491 11 K HA 0.288 4.608 4.320 0.000 0.000 0.279 11 K C -0.462 176.179 176.600 0.067 0.000 1.026 11 K CA 0.270 56.587 56.287 0.050 0.000 1.070 11 K CB 0.308 32.834 32.500 0.044 0.000 0.887 11 K HN 0.572 nan 8.250 nan 0.000 0.481 12 I N 5.016 125.626 120.570 0.067 0.000 2.342 12 I HA 0.088 4.258 4.170 0.000 0.000 0.291 12 I C -0.433 175.747 176.117 0.105 0.000 1.010 12 I CA -0.753 60.612 61.300 0.109 0.000 1.308 12 I CB 1.608 39.689 38.000 0.135 0.000 1.400 12 I HN 0.260 nan 8.210 nan 0.000 0.488 13 V N 5.555 125.539 119.914 0.118 0.000 2.461 13 V HA 0.113 4.233 4.120 0.000 0.000 0.275 13 V C 1.165 177.316 176.094 0.094 0.000 1.047 13 V CA -0.029 62.336 62.300 0.108 0.000 0.955 13 V CB 1.191 33.107 31.823 0.154 0.000 0.988 13 V HN 0.942 nan 8.190 nan 0.000 0.471 14 T N -0.127 114.472 114.554 0.074 0.000 3.040 14 T HA 0.180 4.530 4.350 0.000 0.000 0.250 14 T C 0.586 175.312 174.700 0.043 0.000 1.058 14 T CA 0.439 62.572 62.100 0.055 0.000 0.988 14 T CB 0.148 69.045 68.868 0.048 0.000 0.993 14 T HN 0.754 nan 8.240 nan 0.000 0.519 15 S N -0.686 115.048 115.700 0.057 0.000 2.607 15 S HA 0.441 4.911 4.470 0.000 0.000 0.273 15 S C 0.644 175.289 174.600 0.076 0.000 1.148 15 S CA -0.681 57.549 58.200 0.049 0.000 0.833 15 S CB 2.049 65.274 63.200 0.042 0.000 1.130 15 S HN 0.120 nan 8.310 nan 0.000 0.470 16 Q N 1.146 120.978 119.800 0.053 0.000 2.030 16 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 16 Q C 2.250 178.331 176.000 0.134 0.000 0.986 16 Q CA 2.482 58.333 55.803 0.081 0.000 0.843 16 Q CB -0.917 27.846 28.738 0.042 0.000 0.904 16 Q HN 0.966 nan 8.270 nan 0.000 0.420 17 A N 0.711 123.581 122.820 0.083 0.000 1.903 17 A HA -0.330 3.990 4.320 0.000 0.000 0.219 17 A C 1.990 179.616 177.584 0.069 0.000 1.191 17 A CA 2.039 54.115 52.037 0.066 0.000 0.638 17 A CB -0.964 18.062 19.000 0.042 0.000 0.823 17 A HN 0.689 nan 8.150 nan 0.000 0.451 18 E N -1.788 118.459 120.200 0.079 0.000 2.106 18 E HA -0.162 4.188 4.350 0.000 0.000 0.192 18 E C 1.765 178.407 176.600 0.071 0.000 0.984 18 E CA 1.009 57.447 56.400 0.062 0.000 0.806 18 E CB -0.214 29.525 29.700 0.064 0.000 0.750 18 E HN 0.610 nan 8.360 nan 0.000 0.458 19 F N 2.277 122.207 119.950 -0.033 0.000 2.051 19 F HA -0.232 4.295 4.527 0.000 0.000 0.296 19 F C 1.838 177.588 175.800 -0.084 0.000 1.122 19 F CA 2.118 60.081 58.000 -0.062 0.000 1.201 19 F CB -0.310 38.670 39.000 -0.034 0.000 0.978 19 F HN 0.011 nan 8.300 nan 0.000 0.472 20 D N -0.502 119.959 120.400 0.102 0.000 2.158 20 D HA -0.205 4.436 4.640 0.000 0.000 0.197 20 D C 2.470 178.715 176.300 -0.093 0.000 0.995 20 D CA 1.561 55.558 54.000 -0.005 0.000 0.846 20 D CB -0.693 40.152 40.800 0.075 0.000 0.941 20 D HN 0.344 nan 8.370 nan 0.000 0.456 21 S N -0.408 115.254 115.700 -0.064 0.000 2.357 21 S HA -0.050 4.420 4.470 0.000 0.000 0.221 21 S C 2.105 176.640 174.600 -0.108 0.000 1.031 21 S CA 0.384 58.546 58.200 -0.063 0.000 0.982 21 S CB -0.215 62.968 63.200 -0.028 0.000 0.853 21 S HN 0.164 nan 8.310 nan 0.000 0.458 22 I N 0.725 121.204 120.570 -0.151 0.000 2.252 22 I HA -0.107 4.063 4.170 0.000 0.000 0.245 22 I C 2.273 178.250 176.117 -0.235 0.000 1.102 22 I CA 1.075 62.273 61.300 -0.171 0.000 1.385 22 I CB -0.259 37.635 38.000 -0.176 0.000 1.064 22 I HN 0.310 nan 8.210 nan 0.000 0.414 23 I N 0.229 120.569 120.570 -0.384 0.000 2.286 23 I HA -0.305 3.865 4.170 0.000 0.000 0.248 23 I C 2.699 178.680 176.117 -0.226 0.000 1.115 23 I CA 1.697 62.735 61.300 -0.437 0.000 1.392 23 I CB -0.105 37.429 38.000 -0.777 0.000 1.065 23 I HN 0.284 nan 8.210 nan 0.000 0.418 24 S N 0.224 115.825 115.700 -0.165 0.000 2.446 24 S HA -0.137 4.333 4.470 0.000 0.000 0.225 24 S C 1.468 176.032 174.600 -0.060 0.000 1.016 24 S CA 0.488 58.637 58.200 -0.086 0.000 0.943 24 S CB -0.215 62.949 63.200 -0.060 0.000 0.786 24 S HN 0.652 nan 8.310 nan 0.000 0.508 25 Q N 1.000 120.759 119.800 -0.068 0.000 2.206 25 Q HA 0.434 4.774 4.340 0.000 0.000 0.265 25 Q C -0.937 175.036 176.000 -0.045 0.000 0.866 25 Q CA -0.471 55.305 55.803 -0.045 0.000 1.073 25 Q CB -0.107 28.610 28.738 -0.035 0.000 1.165 25 Q HN 0.373 nan 8.270 nan 0.000 0.465 26 N N 1.487 120.154 118.700 -0.055 0.000 2.397 26 N HA 0.042 4.782 4.740 0.000 0.000 0.291 26 N C -0.129 175.360 175.510 -0.034 0.000 1.065 26 N CA -0.129 52.895 53.050 -0.043 0.000 0.884 26 N CB 1.870 40.324 38.487 -0.055 0.000 1.551 26 N HN 0.300 nan 8.380 nan 0.000 0.487 27 E N 1.374 121.566 120.200 -0.013 0.000 2.204 27 E HA -0.022 4.328 4.350 0.000 0.000 0.194 27 E C -0.017 176.582 176.600 -0.002 0.000 0.989 27 E CA 1.051 57.451 56.400 -0.001 0.000 0.824 27 E CB 0.463 30.170 29.700 0.012 0.000 0.756 27 E HN 0.388 nan 8.360 nan 0.000 0.477 28 L N 1.398 122.615 121.223 -0.012 0.000 2.446 28 L HA 0.420 4.760 4.340 0.000 0.000 0.268 28 L C -1.519 175.316 176.870 -0.058 0.000 0.975 28 L CA -0.951 53.871 54.840 -0.030 0.000 0.848 28 L CB 2.385 44.443 42.059 -0.002 0.000 1.225 28 L HN -0.070 nan 8.230 nan 0.000 0.410 29 V N 4.513 124.383 119.914 -0.075 0.000 2.638 29 V HA 0.491 4.611 4.120 0.000 0.000 0.306 29 V C -0.446 175.597 176.094 -0.086 0.000 1.052 29 V CA -0.571 61.667 62.300 -0.104 0.000 0.885 29 V CB 2.587 34.318 31.823 -0.153 0.000 0.999 29 V HN 0.563 nan 8.190 nan 0.000 0.424 30 I N 4.451 124.902 120.570 -0.198 0.000 2.412 30 I HA 0.769 4.939 4.170 0.000 0.000 0.296 30 I C -0.895 175.227 176.117 0.009 0.000 0.987 30 I CA -0.619 60.599 61.300 -0.138 0.000 1.180 30 I CB 1.784 39.535 38.000 -0.415 0.000 1.340 30 I HN 0.514 nan 8.210 nan 0.000 0.455 31 V N 6.886 126.875 119.914 0.124 0.000 2.531 31 V HA 0.488 4.608 4.120 0.000 0.000 0.301 31 V C -1.340 174.661 176.094 -0.155 0.000 1.034 31 V CA -0.386 61.900 62.300 -0.023 0.000 0.865 31 V CB 1.850 33.600 31.823 -0.122 0.000 0.995 31 V HN 0.818 nan 8.190 nan 0.000 0.424 32 D N 5.938 126.155 120.400 -0.305 0.000 2.373 32 D HA 0.327 4.967 4.640 0.000 0.000 0.227 32 D C -0.830 175.175 176.300 -0.491 0.000 1.091 32 D CA -0.206 53.430 54.000 -0.608 0.000 0.840 32 D CB 0.614 40.821 40.800 -0.989 0.000 1.060 32 D HN 0.362 nan 8.370 nan 0.000 0.502 33 F N 5.403 125.179 119.950 -0.290 0.000 2.405 33 F HA 0.251 4.778 4.527 0.000 0.000 0.358 33 F C 0.211 175.902 175.800 -0.182 0.000 1.151 33 F CA -0.767 57.138 58.000 -0.157 0.000 1.161 33 F CB -0.137 38.775 39.000 -0.147 0.000 1.245 33 F HN 0.229 nan 8.300 nan 0.000 0.545 34 F N 1.513 121.345 119.950 -0.196 0.000 2.585 34 F HA 0.975 5.502 4.527 0.000 0.000 0.350 34 F C -0.759 174.859 175.800 -0.304 0.000 1.074 34 F CA -1.953 55.885 58.000 -0.271 0.000 1.032 34 F CB 1.057 39.904 39.000 -0.254 0.000 1.330 34 F HN 0.347 nan 8.300 nan 0.000 0.495 35 A N 0.538 123.001 122.820 -0.594 0.000 2.582 35 A HA 0.452 4.772 4.320 0.000 0.000 0.297 35 A C 0.082 177.305 177.584 -0.601 0.000 1.059 35 A CA -0.625 50.872 52.037 -0.899 0.000 0.705 35 A CB 1.011 19.099 19.000 -1.519 0.000 1.279 35 A HN 0.728 nan 8.150 nan 0.000 0.404 36 E N 1.340 121.324 120.200 -0.359 0.000 2.268 36 E HA -0.124 4.226 4.350 0.000 0.000 0.195 36 E C 1.235 177.803 176.600 -0.054 0.000 0.995 36 E CA 1.588 57.936 56.400 -0.088 0.000 0.836 36 E CB -0.023 29.694 29.700 0.029 0.000 0.763 36 E HN 0.894 nan 8.360 nan 0.000 0.491 37 W N 0.187 121.492 121.300 0.009 0.000 3.180 37 W HA 0.203 4.863 4.660 0.000 0.000 0.254 37 W C 0.405 176.933 176.519 0.015 0.000 1.318 37 W CA -0.559 56.790 57.345 0.007 0.000 1.608 37 W CB -0.731 28.722 29.460 -0.011 0.000 1.124 37 W HN -0.057 nan 8.180 nan 0.000 0.694 38 C N 2.444 121.595 119.300 -0.248 0.000 2.293 38 C HA 0.668 5.128 4.460 0.000 0.000 0.323 38 C C 1.935 176.883 174.990 -0.070 0.000 1.240 38 C CA 0.252 59.156 59.018 -0.189 0.000 1.497 38 C CB 0.341 27.721 27.740 -0.600 0.000 2.171 38 C HN 0.413 nan 8.230 nan 0.000 0.465 39 G N 5.898 114.713 108.800 0.025 0.000 2.446 39 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 39 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 39 G C -0.640 174.273 174.900 0.023 0.000 1.168 39 G CA 1.281 46.400 45.100 0.032 0.000 0.771 39 G HN 0.646 nan 8.290 nan 0.000 0.551 40 P HA -0.057 nan 4.420 nan 0.000 0.216 40 P C 1.919 179.239 177.300 0.033 0.000 1.150 40 P CA 1.155 64.276 63.100 0.034 0.000 0.837 40 P CB -0.207 31.517 31.700 0.040 0.000 0.786 41 C N -0.155 119.140 119.300 -0.008 0.000 2.413 41 C HA -0.145 4.315 4.460 0.000 0.000 0.276 41 C C 2.481 177.482 174.990 0.018 0.000 1.236 41 C CA 0.929 59.940 59.018 -0.011 0.000 1.735 41 C CB -1.560 26.146 27.740 -0.058 0.000 2.031 41 C HN 0.281 nan 8.230 nan 0.000 0.474 42 K N 0.325 120.733 120.400 0.014 0.000 2.097 42 K HA -0.131 4.189 4.320 0.000 0.000 0.206 42 K C 2.350 178.974 176.600 0.040 0.000 1.049 42 K CA 1.097 57.398 56.287 0.022 0.000 0.933 42 K CB -0.244 32.270 32.500 0.024 0.000 0.717 42 K HN 0.410 nan 8.250 nan 0.000 0.442 43 R N 0.755 121.284 120.500 0.048 0.000 2.096 43 R HA -0.105 4.235 4.340 0.000 0.000 0.240 43 R C 2.160 178.514 176.300 0.089 0.000 1.139 43 R CA 1.562 57.697 56.100 0.058 0.000 0.952 43 R CB -0.178 30.151 30.300 0.050 0.000 0.854 43 R HN 0.209 nan 8.270 nan 0.000 0.436 44 I N -0.115 120.529 120.570 0.123 0.000 3.728 44 I HA 0.013 4.183 4.170 0.000 0.000 0.307 44 I C 1.757 178.034 176.117 0.267 0.000 1.276 44 I CA 0.260 61.685 61.300 0.208 0.000 1.285 44 I CB 0.151 38.311 38.000 0.267 0.000 1.038 44 I HN 0.192 nan 8.210 nan 0.000 0.445 45 A N 2.153 125.070 122.820 0.163 0.000 1.865 45 A HA -0.111 4.209 4.320 0.000 0.000 0.217 45 A C -0.131 177.562 177.584 0.180 0.000 1.191 45 A CA 1.748 53.867 52.037 0.138 0.000 0.623 45 A CB -2.023 16.982 19.000 0.009 0.000 0.826 45 A HN 0.334 nan 8.150 nan 0.000 0.444 46 P HA -0.162 nan 4.420 nan 0.000 0.216 46 P C 1.412 178.808 177.300 0.161 0.000 1.150 46 P CA 1.089 64.260 63.100 0.118 0.000 0.837 46 P CB -0.145 31.615 31.700 0.100 0.000 0.786 47 F N -1.257 118.746 119.950 0.087 0.000 2.146 47 F HA -0.188 4.339 4.527 0.000 0.000 0.298 47 F C 2.334 178.209 175.800 0.125 0.000 1.096 47 F CA 1.167 59.219 58.000 0.086 0.000 1.275 47 F CB -0.962 38.092 39.000 0.090 0.000 1.008 47 F HN -0.172 nan 8.300 nan 0.000 0.480 48 Y N 1.186 121.532 120.300 0.077 0.000 2.114 48 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 48 Y C 2.562 178.404 175.900 -0.097 0.000 1.143 48 Y CA 2.315 60.439 58.100 0.040 0.000 1.135 48 Y CB -0.844 37.764 38.460 0.247 0.000 0.980 48 Y HN 0.238 nan 8.280 nan 0.000 0.499 49 E N -0.116 120.088 120.200 0.007 0.000 2.097 49 E HA -0.294 4.056 4.350 0.000 0.000 0.196 49 E C 2.118 178.549 176.600 -0.282 0.000 1.000 49 E CA 1.784 58.103 56.400 -0.136 0.000 0.804 49 E CB -0.171 29.503 29.700 -0.043 0.000 0.740 49 E HN 0.382 nan 8.360 nan 0.000 0.454 50 E N -0.382 119.666 120.200 -0.252 0.000 2.077 50 E HA -0.148 4.202 4.350 0.000 0.000 0.193 50 E C 1.998 178.342 176.600 -0.426 0.000 0.989 50 E CA 1.198 57.424 56.400 -0.290 0.000 0.800 50 E CB -0.489 29.080 29.700 -0.219 0.000 0.746 50 E HN 0.352 nan 8.360 nan 0.000 0.452 51 C N 0.132 119.094 119.300 -0.562 0.000 2.440 51 C HA -0.084 4.376 4.460 0.000 0.000 0.278 51 C C 2.870 177.396 174.990 -0.773 0.000 1.295 51 C CA 1.257 59.979 59.018 -0.494 0.000 1.738 51 C CB -1.265 26.256 27.740 -0.365 0.000 1.987 51 C HN 0.605 nan 8.230 nan 0.000 0.492 52 S N 0.708 115.599 115.700 -1.349 0.000 2.440 52 S HA -0.184 4.286 4.470 0.000 0.000 0.238 52 S C 1.626 175.782 174.600 -0.740 0.000 1.010 52 S CA 1.415 58.587 58.200 -1.713 0.000 0.972 52 S CB -0.456 61.956 63.200 -1.312 0.000 0.774 52 S HN 0.703 nan 8.310 nan 0.000 0.501 53 K N 0.635 120.722 120.400 -0.521 0.000 2.116 53 K HA -0.005 4.315 4.320 0.000 0.000 0.203 53 K C 2.547 178.963 176.600 -0.307 0.000 1.052 53 K CA 1.561 57.650 56.287 -0.331 0.000 0.952 53 K CB -0.271 32.072 32.500 -0.261 0.000 0.729 53 K HN 0.740 nan 8.250 nan 0.000 0.446 54 T N -2.206 112.113 114.554 -0.391 0.000 3.031 54 T HA -0.029 4.321 4.350 0.000 0.000 0.254 54 T C 0.806 175.234 174.700 -0.452 0.000 1.060 54 T CA 0.255 62.086 62.100 -0.449 0.000 1.135 54 T CB -0.199 68.310 68.868 -0.599 0.000 0.896 54 T HN -0.026 nan 8.240 nan 0.000 0.472 55 Y N 3.598 123.800 120.300 -0.163 0.000 2.767 55 Y HA 0.362 4.912 4.550 0.000 0.000 0.354 55 Y C 1.981 177.894 175.900 0.022 0.000 1.292 55 Y CA -0.835 57.251 58.100 -0.023 0.000 1.749 55 Y CB -0.411 38.108 38.460 0.097 0.000 1.841 55 Y HN 0.335 nan 8.280 nan 0.000 0.454 56 T N -3.303 111.288 114.554 0.062 0.000 3.072 56 T HA -0.123 4.227 4.350 0.000 0.000 0.266 56 T C 1.686 176.440 174.700 0.090 0.000 1.127 56 T CA 0.875 63.002 62.100 0.044 0.000 1.107 56 T CB 0.029 68.887 68.868 -0.018 0.000 0.910 56 T HN 0.347 nan 8.240 nan 0.000 0.513 57 K N -0.128 120.347 120.400 0.126 0.000 2.439 57 K HA 0.270 4.590 4.320 0.000 0.000 0.197 57 K C 0.710 177.379 176.600 0.115 0.000 1.041 57 K CA 0.391 56.743 56.287 0.109 0.000 0.970 57 K CB -0.035 32.533 32.500 0.114 0.000 0.773 57 K HN 0.458 nan 8.250 nan 0.000 0.479 58 M N 0.753 120.458 119.600 0.175 0.000 2.465 58 M HA 0.227 4.707 4.480 0.000 0.000 0.316 58 M C -1.291 175.132 176.300 0.205 0.000 1.121 58 M CA -0.830 54.552 55.300 0.137 0.000 0.934 58 M CB 1.904 34.559 32.600 0.091 0.000 1.692 58 M HN -0.321 nan 8.290 nan 0.000 0.444 59 V N 4.772 124.732 119.914 0.078 0.000 2.461 59 V HA 0.289 4.409 4.120 0.000 0.000 0.275 59 V C -0.844 175.288 176.094 0.064 0.000 1.047 59 V CA -0.065 62.296 62.300 0.101 0.000 0.955 59 V CB 0.773 32.605 31.823 0.014 0.000 0.988 59 V HN 0.586 nan 8.190 nan 0.000 0.471 60 F N 6.369 126.288 119.950 -0.053 0.000 2.404 60 F HA 0.688 5.215 4.527 0.000 0.000 0.354 60 F C 0.287 176.107 175.800 0.034 0.000 1.122 60 F CA -0.671 57.300 58.000 -0.047 0.000 1.080 60 F CB 1.253 40.105 39.000 -0.245 0.000 1.131 60 F HN 0.406 nan 8.300 nan 0.000 0.471 61 I N 0.160 120.858 120.570 0.213 0.000 3.042 61 I HA 0.665 4.835 4.170 0.000 0.000 0.310 61 I C -1.310 174.910 176.117 0.172 0.000 1.117 61 I CA -1.043 60.352 61.300 0.159 0.000 1.003 61 I CB 2.530 40.556 38.000 0.044 0.000 1.228 61 I HN 0.255 nan 8.210 nan 0.000 0.443 62 K N 2.506 122.969 120.400 0.105 0.000 2.371 62 K HA 0.765 5.085 4.320 0.000 0.000 0.251 62 K C -1.626 175.056 176.600 0.137 0.000 0.934 62 K CA -0.934 55.387 56.287 0.057 0.000 0.798 62 K CB 3.042 35.503 32.500 -0.065 0.000 1.204 62 K HN 0.498 nan 8.250 nan 0.000 0.427 63 V N 1.887 121.858 119.914 0.096 0.000 2.525 63 V HA 0.106 4.226 4.120 0.000 0.000 0.299 63 V C -0.552 175.492 176.094 -0.084 0.000 1.034 63 V CA -0.945 61.377 62.300 0.036 0.000 0.863 63 V CB 1.831 33.570 31.823 -0.141 0.000 0.999 63 V HN 0.741 nan 8.190 nan 0.000 0.423 64 D N 3.421 123.623 120.400 -0.331 0.000 2.317 64 D HA 0.124 4.764 4.640 0.000 0.000 0.252 64 D C 1.193 177.305 176.300 -0.314 0.000 1.174 64 D CA -0.150 53.359 54.000 -0.818 0.000 0.866 64 D CB 2.224 42.581 40.800 -0.738 0.000 1.127 64 D HN 0.456 nan 8.370 nan 0.000 0.467 65 V N 1.636 121.401 119.914 -0.248 0.000 2.626 65 V HA -0.128 3.992 4.120 0.000 0.000 0.252 65 V C 1.392 177.480 176.094 -0.009 0.000 1.067 65 V CA 1.241 63.516 62.300 -0.042 0.000 1.081 65 V CB -0.183 31.648 31.823 0.015 0.000 0.686 65 V HN 0.451 nan 8.190 nan 0.000 0.468 66 D N 0.035 120.439 120.400 0.007 0.000 2.213 66 D HA -0.087 4.553 4.640 0.000 0.000 0.205 66 D C 2.116 178.408 176.300 -0.013 0.000 0.961 66 D CA 1.260 55.282 54.000 0.035 0.000 0.853 66 D CB 0.216 41.084 40.800 0.113 0.000 0.967 66 D HN 0.662 nan 8.370 nan 0.000 0.496 67 E N 0.579 120.747 120.200 -0.053 0.000 2.085 67 E HA -0.124 4.226 4.350 0.000 0.000 0.194 67 E C 0.487 177.070 176.600 -0.029 0.000 0.994 67 E CA 0.796 57.171 56.400 -0.041 0.000 0.801 67 E CB 0.443 30.108 29.700 -0.058 0.000 0.743 67 E HN -0.027 nan 8.360 nan 0.000 0.453 68 V N 1.181 121.071 119.914 -0.040 0.000 2.611 68 V HA 0.117 4.237 4.120 0.000 0.000 0.286 68 V C 0.970 177.033 176.094 -0.052 0.000 1.118 68 V CA -0.213 62.062 62.300 -0.041 0.000 1.334 68 V CB 0.722 32.516 31.823 -0.049 0.000 1.555 68 V HN 0.111 nan 8.190 nan 0.000 0.594 69 S N 2.290 117.966 115.700 -0.040 0.000 2.407 69 S HA -0.327 4.143 4.470 0.000 0.000 0.244 69 S C 2.003 176.566 174.600 -0.062 0.000 1.077 69 S CA 2.793 60.967 58.200 -0.044 0.000 1.159 69 S CB -0.017 63.164 63.200 -0.032 0.000 1.045 69 S HN 0.898 nan 8.310 nan 0.000 0.438 70 E N 0.283 120.450 120.200 -0.055 0.000 2.147 70 E HA -0.142 4.208 4.350 0.000 0.000 0.199 70 E C 1.946 178.492 176.600 -0.090 0.000 1.005 70 E CA 1.372 57.738 56.400 -0.057 0.000 0.810 70 E CB -0.419 29.258 29.700 -0.038 0.000 0.736 70 E HN 0.375 nan 8.360 nan 0.000 0.460 71 V N 0.896 120.726 119.914 -0.140 0.000 2.535 71 V HA -0.202 3.918 4.120 0.000 0.000 0.246 71 V C 2.542 178.500 176.094 -0.227 0.000 1.045 71 V CA 1.895 64.043 62.300 -0.253 0.000 1.058 71 V CB -0.774 30.746 31.823 -0.504 0.000 0.689 71 V HN 0.571 nan 8.190 nan 0.000 0.461 72 T N -1.597 112.849 114.554 -0.181 0.000 2.746 72 T HA -0.204 4.146 4.350 0.000 0.000 0.267 72 T C 1.677 176.263 174.700 -0.191 0.000 1.039 72 T CA 1.475 63.432 62.100 -0.238 0.000 1.142 72 T CB -0.339 68.431 68.868 -0.163 0.000 0.866 72 T HN 0.488 nan 8.240 nan 0.000 0.444 73 E N 1.242 121.369 120.200 -0.122 0.000 2.106 73 E HA -0.061 4.289 4.350 0.000 0.000 0.192 73 E C 2.232 178.784 176.600 -0.081 0.000 0.984 73 E CA 1.000 57.345 56.400 -0.091 0.000 0.806 73 E CB -0.177 29.486 29.700 -0.063 0.000 0.750 73 E HN 0.530 nan 8.360 nan 0.000 0.458 74 K N 0.587 120.941 120.400 -0.078 0.000 2.155 74 K HA -0.064 4.256 4.320 0.000 0.000 0.203 74 K C 1.741 178.320 176.600 -0.036 0.000 1.052 74 K CA 0.725 56.987 56.287 -0.042 0.000 0.948 74 K CB 0.268 32.757 32.500 -0.019 0.000 0.728 74 K HN -0.083 nan 8.250 nan 0.000 0.448 75 E N 0.323 120.470 120.200 -0.088 0.000 2.489 75 E HA -0.037 4.313 4.350 0.000 0.000 0.193 75 E C -0.509 176.006 176.600 -0.143 0.000 1.057 75 E CA 0.062 56.415 56.400 -0.079 0.000 0.866 75 E CB -0.262 29.364 29.700 -0.122 0.000 0.916 75 E HN 0.214 nan 8.360 nan 0.000 0.500 76 N N 1.066 119.681 118.700 -0.140 0.000 2.608 76 N HA -0.159 4.581 4.740 0.000 0.000 0.273 76 N C -1.152 174.259 175.510 -0.164 0.000 1.133 76 N CA 0.134 53.110 53.050 -0.124 0.000 0.726 76 N CB -0.659 37.783 38.487 -0.075 0.000 0.890 76 N HN 0.027 nan 8.380 nan 0.000 0.548 77 I N 1.416 121.854 120.570 -0.220 0.000 2.315 77 I HA 0.171 4.341 4.170 0.000 0.000 0.291 77 I C 1.923 177.969 176.117 -0.118 0.000 1.006 77 I CA -0.170 60.990 61.300 -0.233 0.000 1.265 77 I CB 0.561 38.330 38.000 -0.385 0.000 1.387 77 I HN 0.531 nan 8.210 nan 0.000 0.475 78 T N 1.800 116.309 114.554 -0.076 0.000 2.980 78 T HA 0.071 4.421 4.350 0.000 0.000 0.239 78 T C 0.945 175.646 174.700 0.002 0.000 1.011 78 T CA 0.250 62.331 62.100 -0.032 0.000 1.171 78 T CB 0.007 68.861 68.868 -0.023 0.000 0.873 78 T HN 0.569 nan 8.240 nan 0.000 0.431 79 S N 0.405 116.109 115.700 0.005 0.000 2.745 79 S HA 0.767 5.238 4.470 0.000 0.000 0.292 79 S C -0.765 173.853 174.600 0.029 0.000 1.133 79 S CA -0.935 57.287 58.200 0.036 0.000 0.998 79 S CB 1.360 64.583 63.200 0.038 0.000 1.087 79 S HN 0.254 nan 8.310 nan 0.000 0.551 80 M N 2.228 121.854 119.600 0.043 0.000 2.213 80 M HA 0.571 5.051 4.480 0.000 0.000 0.286 80 M C -2.732 173.557 176.300 -0.018 0.000 1.008 80 M CA -1.992 53.303 55.300 -0.009 0.000 0.937 80 M CB 2.250 34.845 32.600 -0.009 0.000 1.600 80 M HN 0.618 nan 8.290 nan 0.000 0.450 81 P HA 0.546 nan 4.420 nan 0.000 0.279 81 P C -1.091 176.135 177.300 -0.123 0.000 1.276 81 P CA -0.388 62.621 63.100 -0.151 0.000 0.801 81 P CB 1.010 32.528 31.700 -0.303 0.000 1.127 82 T N 0.431 114.881 114.554 -0.173 0.000 2.881 82 T HA 0.547 4.897 4.350 0.000 0.000 0.290 82 T C -0.934 173.697 174.700 -0.114 0.000 1.000 82 T CA -0.046 62.029 62.100 -0.042 0.000 0.978 82 T CB 0.255 69.134 68.868 0.018 0.000 0.997 82 T HN 0.102 nan 8.240 nan 0.000 0.443 83 F N 2.585 122.637 119.950 0.169 0.000 2.426 83 F HA 0.535 5.062 4.527 0.000 0.000 0.348 83 F C 0.718 176.616 175.800 0.163 0.000 1.124 83 F CA -0.900 57.192 58.000 0.154 0.000 1.008 83 F CB 1.345 40.404 39.000 0.099 0.000 1.139 83 F HN 0.095 nan 8.300 nan 0.000 0.452 84 K N 2.860 123.480 120.400 0.367 0.000 2.292 84 K HA 0.648 4.968 4.320 0.000 0.000 0.257 84 K C -1.040 175.633 176.600 0.122 0.000 0.940 84 K CA -0.970 55.442 56.287 0.207 0.000 0.811 84 K CB 2.677 35.355 32.500 0.296 0.000 1.120 84 K HN 0.520 nan 8.250 nan 0.000 0.428 85 V N 1.645 121.495 119.914 -0.107 0.000 2.630 85 V HA 0.559 4.679 4.120 0.000 0.000 0.305 85 V C -1.535 174.360 176.094 -0.333 0.000 1.046 85 V CA -0.405 61.779 62.300 -0.193 0.000 0.934 85 V CB 0.786 32.343 31.823 -0.442 0.000 1.003 85 V HN 0.590 nan 8.190 nan 0.000 0.451 86 Y N 3.339 123.517 120.300 -0.203 0.000 2.376 86 Y HA 0.624 5.174 4.550 0.000 0.000 0.340 86 Y C 0.182 175.984 175.900 -0.164 0.000 0.965 86 Y CA -0.725 57.287 58.100 -0.147 0.000 1.078 86 Y CB 2.017 40.408 38.460 -0.115 0.000 1.193 86 Y HN 0.642 nan 8.280 nan 0.000 0.452 87 K N 3.340 123.739 120.400 -0.001 0.000 2.394 87 K HA 0.260 4.580 4.320 0.000 0.000 0.260 87 K C -0.213 176.406 176.600 0.033 0.000 0.967 87 K CA -0.212 56.076 56.287 0.002 0.000 0.855 87 K CB 0.478 32.980 32.500 0.004 0.000 1.101 87 K HN 0.904 nan 8.250 nan 0.000 0.433 88 N N 2.642 121.359 118.700 0.028 0.000 2.741 88 N HA -0.204 4.536 4.740 0.000 0.000 0.250 88 N C 0.354 175.884 175.510 0.033 0.000 1.115 88 N CA 1.268 54.333 53.050 0.024 0.000 0.724 88 N CB -0.724 37.778 38.487 0.025 0.000 1.090 88 N HN 1.101 nan 8.380 nan 0.000 0.558 89 G N -1.893 106.938 108.800 0.051 0.000 2.157 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 89 G C -0.139 174.860 174.900 0.164 0.000 0.982 89 G CA 0.445 45.583 45.100 0.063 0.000 0.650 89 G HN 0.469 nan 8.290 nan 0.000 0.527 90 S N -0.412 115.391 115.700 0.171 0.000 2.513 90 S HA 0.683 5.154 4.470 0.000 0.000 0.299 90 S C 0.237 174.841 174.600 0.007 0.000 1.087 90 S CA -0.078 58.202 58.200 0.133 0.000 1.012 90 S CB 1.845 65.079 63.200 0.056 0.000 1.044 90 S HN 0.548 nan 8.310 nan 0.000 0.485 91 S N 1.784 117.391 115.700 -0.155 0.000 2.509 91 S HA 0.137 4.607 4.470 0.000 0.000 0.287 91 S C 0.885 175.337 174.600 -0.246 0.000 1.248 91 S CA -0.338 57.577 58.200 -0.475 0.000 1.089 91 S CB -0.022 62.979 63.200 -0.331 0.000 0.900 91 S HN 0.524 nan 8.310 nan 0.000 0.496 92 V N 3.187 122.942 119.914 -0.265 0.000 2.911 92 V HA 0.289 4.409 4.120 0.000 0.000 0.237 92 V C 0.579 176.645 176.094 -0.046 0.000 1.156 92 V CA 0.327 62.559 62.300 -0.113 0.000 1.180 92 V CB 0.140 31.911 31.823 -0.086 0.000 0.932 92 V HN 0.646 nan 8.190 nan 0.000 0.483 93 D N -0.356 119.989 120.400 -0.091 0.000 2.645 93 D HA 0.522 5.162 4.640 0.000 0.000 0.228 93 D C -1.181 175.107 176.300 -0.019 0.000 1.148 93 D CA 0.151 54.158 54.000 0.012 0.000 0.860 93 D CB 2.789 43.686 40.800 0.162 0.000 1.548 93 D HN 0.210 nan 8.370 nan 0.000 0.460 94 T N 1.465 116.039 114.554 0.032 0.000 3.071 94 T HA 0.533 4.883 4.350 0.000 0.000 0.311 94 T C -1.647 173.113 174.700 0.100 0.000 1.042 94 T CA -0.721 61.416 62.100 0.062 0.000 1.028 94 T CB 0.781 69.663 68.868 0.024 0.000 1.068 94 T HN 0.271 nan 8.240 nan 0.000 0.451 95 L N 5.569 126.892 121.223 0.166 0.000 2.341 95 L HA 0.831 5.171 4.340 0.000 0.000 0.278 95 L C -1.667 175.336 176.870 0.222 0.000 1.005 95 L CA -0.682 54.266 54.840 0.180 0.000 0.818 95 L CB 1.336 43.505 42.059 0.184 0.000 1.259 95 L HN 0.721 nan 8.230 nan 0.000 0.418 96 L N 5.617 126.932 121.223 0.154 0.000 2.317 96 L HA 0.964 5.304 4.340 0.000 0.000 0.281 96 L C 0.603 177.558 176.870 0.143 0.000 1.024 96 L CA -0.067 54.851 54.840 0.130 0.000 0.810 96 L CB 1.312 43.416 42.059 0.075 0.000 1.240 96 L HN 0.940 nan 8.230 nan 0.000 0.427 97 G N 2.107 110.996 108.800 0.147 0.000 2.661 97 G HA2 0.159 4.119 3.960 0.000 0.000 0.685 97 G HA3 0.159 4.119 3.960 0.000 0.000 0.685 97 G C -0.664 174.368 174.900 0.220 0.000 1.298 97 G CA -0.395 44.789 45.100 0.139 0.000 0.855 97 G HN 0.967 nan 8.290 nan 0.000 0.560 98 A N 0.787 123.706 122.820 0.164 0.000 3.056 98 A HA 0.650 4.970 4.320 0.000 0.000 0.328 98 A C 0.322 177.962 177.584 0.093 0.000 1.233 98 A CA -0.046 52.102 52.037 0.185 0.000 0.965 98 A CB -0.122 18.962 19.000 0.140 0.000 1.123 98 A HN 0.891 nan 8.150 nan 0.000 0.502 99 N N 0.892 119.631 118.700 0.064 0.000 2.342 99 N HA 0.142 4.882 4.740 0.000 0.000 0.293 99 N C -0.498 174.950 175.510 -0.104 0.000 1.026 99 N CA -0.370 52.667 53.050 -0.020 0.000 0.857 99 N CB 1.607 40.087 38.487 -0.012 0.000 1.256 99 N HN 0.296 nan 8.380 nan 0.000 0.484 100 D N 1.380 121.631 120.400 -0.247 0.000 2.087 100 D HA -0.153 4.487 4.640 0.000 0.000 0.192 100 D C 1.722 177.785 176.300 -0.395 0.000 0.993 100 D CA 1.848 55.480 54.000 -0.612 0.000 0.828 100 D CB -0.024 40.269 40.800 -0.845 0.000 0.968 100 D HN 0.671 nan 8.370 nan 0.000 0.448 101 S N 0.572 116.142 115.700 -0.217 0.000 2.399 101 S HA -0.105 4.365 4.470 0.000 0.000 0.231 101 S C 2.133 176.722 174.600 -0.019 0.000 1.022 101 S CA 1.137 59.291 58.200 -0.076 0.000 0.983 101 S CB -0.431 62.738 63.200 -0.051 0.000 0.803 101 S HN 0.319 nan 8.310 nan 0.000 0.480 102 A N 1.943 124.745 122.820 -0.031 0.000 1.873 102 A HA 0.073 4.393 4.320 0.000 0.000 0.215 102 A C 2.192 179.776 177.584 -0.000 0.000 1.186 102 A CA 1.485 53.520 52.037 -0.004 0.000 0.616 102 A CB -0.811 18.192 19.000 0.006 0.000 0.823 102 A HN 0.448 nan 8.150 nan 0.000 0.442 103 L N -0.137 121.074 121.223 -0.019 0.000 2.093 103 L HA -0.082 4.258 4.340 0.000 0.000 0.208 103 L C 2.224 179.147 176.870 0.088 0.000 1.085 103 L CA 2.371 57.181 54.840 -0.051 0.000 0.755 103 L CB -0.486 41.487 42.059 -0.143 0.000 0.904 103 L HN 0.425 nan 8.230 nan 0.000 0.435 104 K N -0.900 119.635 120.400 0.225 0.000 2.026 104 K HA -0.224 4.096 4.320 0.000 0.000 0.208 104 K C 2.127 178.762 176.600 0.058 0.000 1.048 104 K CA 1.873 58.298 56.287 0.231 0.000 0.929 104 K CB -0.107 32.595 32.500 0.336 0.000 0.713 104 K HN 0.507 nan 8.250 nan 0.000 0.439 105 Q N 0.320 120.147 119.800 0.044 0.000 2.084 105 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 105 Q C 2.150 178.144 176.000 -0.009 0.000 0.978 105 Q CA 1.228 57.037 55.803 0.010 0.000 0.844 105 Q CB -0.091 28.654 28.738 0.012 0.000 0.898 105 Q HN 0.231 nan 8.270 nan 0.000 0.426 106 L N 0.676 121.905 121.223 0.009 0.000 2.017 106 L HA -0.173 4.167 4.340 0.000 0.000 0.208 106 L C 1.941 178.843 176.870 0.054 0.000 1.073 106 L CA 1.668 56.538 54.840 0.050 0.000 0.745 106 L CB -0.437 41.652 42.059 0.050 0.000 0.894 106 L HN 0.187 nan 8.230 nan 0.000 0.432 107 I N -0.538 119.998 120.570 -0.056 0.000 2.179 107 I HA -0.285 3.885 4.170 0.000 0.000 0.242 107 I C 2.514 178.465 176.117 -0.277 0.000 1.088 107 I CA 1.543 62.735 61.300 -0.181 0.000 1.357 107 I CB -0.364 37.448 38.000 -0.312 0.000 1.051 107 I HN 0.382 nan 8.210 nan 0.000 0.409 108 E N 0.806 120.822 120.200 -0.307 0.000 2.153 108 E HA -0.278 4.072 4.350 0.000 0.000 0.194 108 E C 2.112 178.634 176.600 -0.130 0.000 0.988 108 E CA 0.869 57.134 56.400 -0.224 0.000 0.811 108 E CB 0.004 29.646 29.700 -0.096 0.000 0.746 108 E HN 0.286 nan 8.360 nan 0.000 0.466 109 K N -0.383 119.932 120.400 -0.141 0.000 2.286 109 K HA -0.199 4.121 4.320 0.000 0.000 0.203 109 K C 0.736 177.036 176.600 -0.500 0.000 1.045 109 K CA 1.408 57.508 56.287 -0.313 0.000 0.935 109 K CB 0.070 32.346 32.500 -0.373 0.000 0.737 109 K HN 0.217 nan 8.250 nan 0.000 0.460 110 Y N -1.789 118.465 120.300 -0.076 0.000 2.432 110 Y HA 0.388 4.938 4.550 0.000 0.000 0.252 110 Y C 0.378 176.257 175.900 -0.035 0.000 1.097 110 Y CA -0.188 57.880 58.100 -0.052 0.000 1.250 110 Y CB 1.241 39.666 38.460 -0.058 0.000 1.245 110 Y HN 0.047 nan 8.280 nan 0.000 0.522 111 A N 0.000 122.855 122.820 0.059 0.000 2.254 111 A HA 0.000 4.320 4.320 0.000 0.000 0.244 111 A CA 0.000 52.097 52.037 0.100 0.000 0.836 111 A CB 0.000 19.102 19.000 0.171 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486