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 1y38_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.102 0.000 1.055 1 S CA 0.000 58.213 58.200 0.022 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 L N 0.909 122.222 121.223 0.150 0.000 2.189 2 L HA -0.013 4.325 4.340 -0.002 0.000 0.214 2 L C 2.187 179.144 176.870 0.146 0.000 1.097 2 L CA 1.368 56.334 54.840 0.210 0.000 0.764 2 L CB -1.462 40.687 42.059 0.150 0.000 0.900 2 L HN 0.781 nan 8.230 nan 0.000 0.436 3 L N -0.858 120.408 121.223 0.072 0.000 2.017 3 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 3 L C 2.532 179.432 176.870 0.051 0.000 1.073 3 L CA 1.520 56.384 54.840 0.040 0.000 0.745 3 L CB -1.045 41.017 42.059 0.004 0.000 0.894 3 L HN 0.238 nan 8.230 nan 0.000 0.432 4 E N -1.471 118.735 120.200 0.009 0.000 2.072 4 E HA -0.192 4.157 4.350 -0.002 0.000 0.190 4 E C 1.996 178.742 176.600 0.244 0.000 0.982 4 E CA 0.766 57.205 56.400 0.066 0.000 0.803 4 E CB -0.437 29.054 29.700 -0.348 0.000 0.755 4 E HN 0.269 nan 8.360 nan 0.000 0.453 5 F N 1.020 121.019 119.950 0.080 0.000 2.095 5 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 5 F C 2.102 177.933 175.800 0.051 0.000 1.104 5 F CA 1.751 59.812 58.000 0.102 0.000 1.232 5 F CB -0.883 38.197 39.000 0.134 0.000 0.987 5 F HN 0.056 nan 8.300 nan 0.000 0.475 6 G N 0.179 108.971 108.800 -0.014 0.000 2.421 6 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.216 6 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.216 6 G C 1.590 176.447 174.900 -0.071 0.000 1.171 6 G CA 0.940 45.957 45.100 -0.138 0.000 0.775 6 G HN 0.505 nan 8.290 nan 0.000 0.543 7 K N -0.426 119.989 120.400 0.025 0.000 2.486 7 K HA 0.277 4.596 4.320 -0.002 0.000 0.194 7 K C 2.124 178.781 176.600 0.095 0.000 1.033 7 K CA 0.613 56.933 56.287 0.055 0.000 1.004 7 K CB -0.117 32.432 32.500 0.082 0.000 0.798 7 K HN 0.349 nan 8.250 nan 0.000 0.495 8 M N 0.576 120.229 119.600 0.089 0.000 2.248 8 M HA 0.057 4.536 4.480 -0.002 0.000 0.265 8 M C 1.745 178.044 176.300 -0.002 0.000 1.079 8 M CA 1.224 56.568 55.300 0.073 0.000 1.150 8 M CB 0.095 32.721 32.600 0.043 0.000 1.366 8 M HN 0.197 nan 8.290 nan 0.000 0.433 9 I N 0.367 120.878 120.570 -0.097 0.000 2.286 9 I HA -0.288 3.881 4.170 -0.002 0.000 0.248 9 I C 2.232 178.300 176.117 -0.083 0.000 1.115 9 I CA 0.846 62.057 61.300 -0.148 0.000 1.392 9 I CB -0.348 37.430 38.000 -0.369 0.000 1.065 9 I HN 0.352 nan 8.210 nan 0.000 0.418 10 L N 0.695 121.887 121.223 -0.052 0.000 2.156 10 L HA -0.133 4.205 4.340 -0.002 0.000 0.208 10 L C 2.262 179.135 176.870 0.004 0.000 1.095 10 L CA 1.724 56.552 54.840 -0.021 0.000 0.770 10 L CB -0.449 41.604 42.059 -0.011 0.000 0.914 10 L HN 0.167 nan 8.230 nan 0.000 0.439 11 E N -0.777 119.438 120.200 0.026 0.000 2.107 11 E HA -0.153 4.195 4.350 -0.002 0.000 0.191 11 E C 1.866 178.486 176.600 0.033 0.000 0.982 11 E CA 1.018 57.444 56.400 0.044 0.000 0.809 11 E CB -0.005 29.748 29.700 0.089 0.000 0.756 11 E HN 0.505 nan 8.360 nan 0.000 0.459 12 E N -0.012 120.203 120.200 0.025 0.000 2.086 12 E HA -0.075 4.274 4.350 -0.002 0.000 0.190 12 E C 2.289 178.902 176.600 0.023 0.000 0.975 12 E CA 1.647 58.062 56.400 0.024 0.000 0.813 12 E CB 0.027 29.742 29.700 0.024 0.000 0.768 12 E HN 0.346 nan 8.360 nan 0.000 0.457 13 T N -2.572 111.989 114.554 0.012 0.000 3.039 13 T HA 0.370 4.718 4.350 -0.002 0.000 0.250 13 T C 1.067 175.760 174.700 -0.011 0.000 1.052 13 T CA 0.678 62.784 62.100 0.010 0.000 1.125 13 T CB 0.631 69.511 68.868 0.019 0.000 0.908 13 T HN 0.286 nan 8.240 nan 0.000 0.473 17 L N 2.250 123.456 121.223 -0.027 0.000 2.290 17 L HA 0.275 4.614 4.340 -0.002 0.000 0.284 17 L C 1.561 178.439 176.870 0.012 0.000 1.078 17 L CA -0.031 54.801 54.840 -0.013 0.000 0.815 17 L CB 1.204 43.255 42.059 -0.013 0.000 1.162 17 L HN 0.977 nan 8.230 nan 0.000 0.435 18 A N 5.329 128.143 122.820 -0.010 0.000 1.882 18 A HA -0.176 4.142 4.320 -0.002 0.000 0.220 18 A C 1.076 178.689 177.584 0.048 0.000 1.253 18 A CA 1.392 53.422 52.037 -0.010 0.000 0.664 18 A CB -0.604 18.327 19.000 -0.114 0.000 0.838 18 A HN 0.584 nan 8.150 nan 0.000 0.460 19 I N -0.199 120.388 120.570 0.028 0.000 2.441 19 I HA 0.285 4.453 4.170 -0.002 0.000 0.287 19 I C -1.657 174.476 176.117 0.026 0.000 1.049 19 I CA -0.437 60.890 61.300 0.045 0.000 1.381 19 I CB 1.077 39.107 38.000 0.050 0.000 1.409 19 I HN 0.230 nan 8.210 nan 0.000 0.523 20 P HA -0.198 nan 4.420 nan 0.000 0.535 20 P C 1.087 178.394 177.300 0.012 0.000 0.413 20 P CA 0.905 64.022 63.100 0.029 0.000 2.509 20 P CB -0.531 31.178 31.700 0.015 0.000 1.141 21 S N -2.292 113.367 115.700 -0.068 0.000 2.370 21 S HA -0.135 4.334 4.470 -0.002 0.000 0.226 21 S C 1.246 175.580 174.600 -0.443 0.000 1.033 21 S CA 1.890 59.929 58.200 -0.268 0.000 1.011 21 S CB -0.562 62.357 63.200 -0.469 0.000 0.852 21 S HN 0.343 nan 8.310 nan 0.000 0.457 22 Y N 0.242 120.524 120.300 -0.029 0.000 2.471 22 Y HA 0.218 4.767 4.550 -0.002 0.000 0.249 22 Y C 2.298 178.222 175.900 0.039 0.000 1.116 22 Y CA 0.037 58.100 58.100 -0.061 0.000 1.240 22 Y CB -0.114 38.137 38.460 -0.348 0.000 1.251 22 Y HN 0.236 nan 8.280 nan 0.000 0.527 23 S N -0.212 115.589 115.700 0.169 0.000 2.442 23 S HA -0.125 4.344 4.470 -0.002 0.000 0.236 23 S C 1.201 175.928 174.600 0.212 0.000 1.007 23 S CA 1.150 59.456 58.200 0.176 0.000 0.965 23 S CB -0.419 62.870 63.200 0.148 0.000 0.773 23 S HN 0.327 nan 8.310 nan 0.000 0.504 24 S N -1.248 114.576 115.700 0.207 0.000 3.022 24 S HA 0.296 4.765 4.470 -0.002 0.000 0.247 24 S C -0.631 174.098 174.600 0.216 0.000 0.845 24 S CA -0.840 57.484 58.200 0.207 0.000 1.104 24 S CB -0.856 62.441 63.200 0.160 0.000 1.228 24 S HN 0.383 nan 8.310 nan 0.000 0.532 25 Y N 3.177 123.539 120.300 0.103 0.000 2.377 25 Y HA 0.495 5.043 4.550 -0.002 0.000 0.330 25 Y C 1.267 177.197 175.900 0.050 0.000 1.108 25 Y CA 1.508 59.640 58.100 0.052 0.000 1.308 25 Y CB 0.225 38.675 38.460 -0.016 0.000 1.216 25 Y HN 0.740 nan 8.280 nan 0.000 0.518 26 G N 3.344 112.016 108.800 -0.213 0.000 2.594 26 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.297 26 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.297 26 G C 0.865 175.774 174.900 0.014 0.000 1.273 26 G CA 0.204 45.127 45.100 -0.294 0.000 0.974 26 G HN 0.865 nan 8.290 nan 0.000 0.552 27 c N -1.556 117.014 118.600 -0.050 0.000 2.674 27 c HA 0.412 4.981 4.570 -0.002 0.000 0.276 27 c C 2.056 175.975 174.090 -0.285 0.000 1.300 27 c CA 1.288 57.543 56.329 -0.123 0.000 1.732 27 c CB -0.947 41.401 42.510 -0.268 0.000 2.076 27 c HN 0.499 nan 8.230 nan 0.000 0.548 28 Y N -1.267 119.139 120.300 0.177 0.000 2.430 28 Y HA 0.257 4.806 4.550 -0.002 0.000 0.254 28 Y C 1.327 177.367 175.900 0.233 0.000 1.088 28 Y CA -0.306 57.926 58.100 0.220 0.000 1.267 28 Y CB -0.051 38.564 38.460 0.258 0.000 1.204 28 Y HN 0.099 nan 8.280 nan 0.000 0.515 29 c N 1.644 120.461 118.600 0.362 0.000 2.464 29 c HA 0.515 5.084 4.570 -0.002 0.000 0.370 29 c C 1.616 175.878 174.090 0.288 0.000 1.267 29 c CA 0.623 57.156 56.329 0.341 0.000 1.781 29 c CB -0.460 42.286 42.510 0.394 0.000 2.431 29 c HN 0.926 nan 8.230 nan 0.000 0.556 30 G N 2.038 110.984 108.800 0.242 0.000 2.258 30 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.233 30 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.233 30 G C 0.595 175.751 174.900 0.427 0.000 1.006 30 G CA 0.567 45.829 45.100 0.269 0.000 0.620 30 G HN 0.680 nan 8.290 nan 0.000 0.511 31 W N 0.107 121.501 121.300 0.156 0.000 4.104 31 W HA 0.280 4.939 4.660 -0.002 0.000 0.160 31 W C 1.425 178.047 176.519 0.172 0.000 0.955 31 W CA 0.902 58.341 57.345 0.157 0.000 1.538 31 W CB -0.291 29.244 29.460 0.124 0.000 0.551 31 W HN 0.456 nan 8.180 nan 0.000 0.972 32 G N 0.293 109.312 108.800 0.365 0.000 2.489 32 G HA2 0.402 4.361 3.960 -0.002 0.000 0.271 32 G HA3 0.402 4.361 3.960 -0.002 0.000 0.271 32 G C 0.660 175.696 174.900 0.227 0.000 1.427 32 G CA 0.697 45.923 45.100 0.210 0.000 1.057 32 G HN 0.338 nan 8.290 nan 0.000 0.532 33 G N -1.944 106.899 108.800 0.072 0.000 4.446 33 G HA2 0.268 4.226 3.960 -0.002 0.000 0.205 33 G HA3 0.268 4.226 3.960 -0.002 0.000 0.205 33 G C 0.070 175.094 174.900 0.207 0.000 0.820 33 G CA -0.216 45.063 45.100 0.298 0.000 0.792 33 G HN 0.590 nan 8.290 nan 0.000 0.525 34 K N -0.110 120.224 120.400 -0.109 0.000 2.400 34 K HA 0.792 5.110 4.320 -0.002 0.000 0.246 34 K C 0.368 176.870 176.600 -0.163 0.000 0.995 34 K CA 0.020 56.292 56.287 -0.025 0.000 0.840 34 K CB 2.632 35.134 32.500 0.004 0.000 1.293 34 K HN 0.968 nan 8.250 nan 0.000 0.445 35 G N -0.042 108.755 108.800 -0.007 0.000 2.655 35 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.680 35 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.680 35 G C -1.047 173.897 174.900 0.074 0.000 1.302 35 G CA -0.992 44.099 45.100 -0.015 0.000 0.872 35 G HN 0.448 nan 8.290 nan 0.000 0.540 36 T N 3.338 117.902 114.554 0.017 0.000 2.753 36 T HA 0.575 4.924 4.350 -0.002 0.000 0.297 36 T C -2.030 172.659 174.700 -0.018 0.000 0.981 36 T CA -0.444 61.646 62.100 -0.017 0.000 0.956 36 T CB 1.296 70.134 68.868 -0.050 0.000 0.936 36 T HN 0.547 nan 8.240 nan 0.000 0.463 37 P HA -0.059 nan 4.420 nan 0.000 0.262 37 P C 0.801 178.030 177.300 -0.119 0.000 1.151 37 P CA 0.042 63.150 63.100 0.013 0.000 0.757 37 P CB 0.604 32.247 31.700 -0.094 0.000 0.754 38 K N 2.277 122.527 120.400 -0.250 0.000 2.025 38 K HA -0.059 4.259 4.320 -0.002 0.000 0.207 38 K C 0.794 177.199 176.600 -0.326 0.000 1.049 38 K CA 1.755 57.757 56.287 -0.475 0.000 0.933 38 K CB -0.454 31.334 32.500 -1.186 0.000 0.714 38 K HN 0.677 nan 8.250 nan 0.000 0.438 39 D N -2.748 117.521 120.400 -0.219 0.000 3.076 39 D HA 0.386 5.025 4.640 -0.002 0.000 0.301 39 D C 0.783 177.094 176.300 0.018 0.000 1.260 39 D CA -0.088 53.881 54.000 -0.052 0.000 1.027 39 D CB -0.083 40.738 40.800 0.034 0.000 1.370 39 D HN -0.102 nan 8.370 nan 0.000 0.602 40 A N -0.372 122.483 122.820 0.058 0.000 1.855 40 A HA -0.051 4.268 4.320 -0.002 0.000 0.215 40 A C 2.049 179.695 177.584 0.103 0.000 1.191 40 A CA 2.410 54.489 52.037 0.070 0.000 0.613 40 A CB -1.547 17.498 19.000 0.075 0.000 0.829 40 A HN 0.569 nan 8.150 nan 0.000 0.442 41 T N -0.037 114.589 114.554 0.119 0.000 2.665 41 T HA -0.188 4.161 4.350 -0.002 0.000 0.268 41 T C 1.721 176.545 174.700 0.206 0.000 1.035 41 T CA 1.876 64.073 62.100 0.160 0.000 1.151 41 T CB -0.467 68.342 68.868 -0.098 0.000 0.862 41 T HN 0.556 nan 8.240 nan 0.000 0.438 42 D N 0.539 121.046 120.400 0.179 0.000 2.144 42 D HA -0.051 4.588 4.640 -0.002 0.000 0.199 42 D C 2.346 178.780 176.300 0.223 0.000 0.984 42 D CA 0.915 55.059 54.000 0.240 0.000 0.834 42 D CB -0.119 40.762 40.800 0.135 0.000 0.955 42 D HN 0.233 nan 8.370 nan 0.000 0.465 43 R N -0.709 119.874 120.500 0.137 0.000 2.152 43 R HA -0.066 4.272 4.340 -0.002 0.000 0.232 43 R C 2.351 178.747 176.300 0.160 0.000 1.117 43 R CA 0.968 57.143 56.100 0.124 0.000 0.981 43 R CB -0.294 30.044 30.300 0.063 0.000 0.870 43 R HN 0.318 nan 8.270 nan 0.000 0.451 44 c N -0.917 117.753 118.600 0.116 0.000 2.457 44 c HA -0.054 4.514 4.570 -0.002 0.000 0.278 44 c C 2.782 176.886 174.090 0.023 0.000 1.309 44 c CA -0.030 56.301 56.329 0.003 0.000 1.735 44 c CB -0.674 41.758 42.510 -0.131 0.000 1.992 44 c HN 0.611 nan 8.230 nan 0.000 0.493 45 c N 0.284 118.998 118.600 0.190 0.000 2.440 45 c HA -0.105 4.463 4.570 -0.002 0.000 0.278 45 c C 2.406 176.603 174.090 0.179 0.000 1.295 45 c CA 0.901 57.369 56.329 0.232 0.000 1.738 45 c CB -1.588 41.148 42.510 0.377 0.000 1.987 45 c HN 0.679 nan 8.230 nan 0.000 0.492 46 F N 1.869 121.797 119.950 -0.037 0.000 2.026 46 F HA -0.163 4.362 4.527 -0.002 0.000 0.296 46 F C 2.261 177.924 175.800 -0.227 0.000 1.133 46 F CA 2.000 59.782 58.000 -0.363 0.000 1.188 46 F CB -0.913 37.738 39.000 -0.581 0.000 0.968 46 F HN 0.030 nan 8.300 nan 0.000 0.476 47 V N 0.855 120.569 119.914 -0.334 0.000 2.392 47 V HA -0.351 3.767 4.120 -0.002 0.000 0.249 47 V C 2.650 178.541 176.094 -0.338 0.000 1.059 47 V CA 2.340 64.394 62.300 -0.410 0.000 1.051 47 V CB -1.163 30.561 31.823 -0.164 0.000 0.658 47 V HN 0.585 nan 8.190 nan 0.000 0.455 48 H N -0.118 118.755 119.070 -0.329 0.000 2.421 48 H HA -0.178 4.376 4.556 -0.002 0.000 0.298 48 H C 2.035 177.103 175.328 -0.433 0.000 1.087 48 H CA 2.099 57.914 56.048 -0.388 0.000 1.330 48 H CB 0.010 29.538 29.762 -0.390 0.000 1.388 48 H HN 0.470 nan 8.280 nan 0.000 0.526 49 D N -0.587 119.663 120.400 -0.249 0.000 2.149 49 D HA -0.084 4.555 4.640 -0.002 0.000 0.201 49 D C 2.357 178.506 176.300 -0.252 0.000 0.972 49 D CA 1.018 54.895 54.000 -0.205 0.000 0.835 49 D CB -0.091 40.681 40.800 -0.046 0.000 0.966 49 D HN 0.326 nan 8.370 nan 0.000 0.476 50 c N -0.578 117.780 118.600 -0.403 0.000 2.432 50 c HA -0.049 4.520 4.570 -0.002 0.000 0.280 50 c C 2.909 176.853 174.090 -0.242 0.000 1.353 50 c CA -0.143 55.974 56.329 -0.353 0.000 1.766 50 c CB -0.912 41.296 42.510 -0.503 0.000 1.924 50 c HN 0.537 nan 8.230 nan 0.000 0.509 51 c N -0.375 118.058 118.600 -0.279 0.000 2.476 51 c HA -0.082 4.487 4.570 -0.002 0.000 0.278 51 c C 2.606 176.634 174.090 -0.103 0.000 1.274 51 c CA 0.910 57.106 56.329 -0.221 0.000 1.713 51 c CB -1.368 40.955 42.510 -0.312 0.000 2.039 51 c HN 0.642 nan 8.230 nan 0.000 0.484 52 Y N 1.240 121.317 120.300 -0.371 0.000 2.224 52 Y HA 0.037 4.585 4.550 -0.002 0.000 0.289 52 Y C 2.659 178.454 175.900 -0.174 0.000 1.146 52 Y CA 1.413 59.341 58.100 -0.286 0.000 1.182 52 Y CB -1.334 36.958 38.460 -0.280 0.000 0.983 52 Y HN 0.415 nan 8.280 nan 0.000 0.524 53 G N -0.655 108.150 108.800 0.008 0.000 2.559 53 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.216 53 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.216 53 G C 1.208 176.083 174.900 -0.042 0.000 1.126 53 G CA 0.503 45.593 45.100 -0.017 0.000 0.778 53 G HN 0.294 nan 8.290 nan 0.000 0.543 54 N N 0.111 118.773 118.700 -0.064 0.000 2.320 54 N HA 0.166 4.905 4.740 -0.002 0.000 0.237 54 N C -0.653 174.812 175.510 -0.075 0.000 1.129 54 N CA 0.034 53.043 53.050 -0.068 0.000 0.854 54 N CB 0.974 39.412 38.487 -0.080 0.000 1.083 54 N HN 0.058 nan 8.380 nan 0.000 0.504 55 L N 0.844 122.019 121.223 -0.081 0.000 2.783 55 L HA 0.411 4.750 4.340 -0.002 0.000 0.265 55 L C -2.323 174.498 176.870 -0.082 0.000 1.398 55 L CA -1.583 53.199 54.840 -0.098 0.000 0.802 55 L CB 1.014 42.981 42.059 -0.152 0.000 1.126 55 L HN -0.150 nan 8.230 nan 0.000 0.529 68 P HA -0.180 nan 4.420 nan 0.000 0.218 68 P C 1.168 178.268 177.300 -0.334 0.000 1.154 68 P CA 1.521 64.287 63.100 -0.557 0.000 0.872 68 P CB 0.434 31.401 31.700 -1.222 0.000 0.790 69 K N -0.934 119.377 120.400 -0.150 0.000 2.366 69 K HA 0.027 4.345 4.320 -0.002 0.000 0.198 69 K C 1.869 178.489 176.600 0.034 0.000 1.044 69 K CA 1.592 57.894 56.287 0.025 0.000 0.973 69 K CB -0.122 32.414 32.500 0.060 0.000 0.767 69 K HN 0.303 nan 8.250 nan 0.000 0.475 70 S N -0.550 115.151 115.700 0.001 0.000 2.613 70 S HA -0.001 4.468 4.470 -0.002 0.000 0.235 70 S C 0.486 175.087 174.600 0.002 0.000 1.073 70 S CA -0.359 57.849 58.200 0.013 0.000 0.899 70 S CB 0.048 63.259 63.200 0.019 0.000 0.818 70 S HN 0.031 nan 8.310 nan 0.000 0.484 71 D N 3.163 123.560 120.400 -0.005 0.000 2.450 71 D HA 0.140 4.779 4.640 -0.002 0.000 0.247 71 D C -0.285 176.021 176.300 0.010 0.000 1.162 71 D CA 0.162 54.167 54.000 0.009 0.000 0.879 71 D CB 0.530 41.339 40.800 0.014 0.000 1.163 71 D HN 0.086 nan 8.370 nan 0.000 0.472 72 R N 3.589 124.081 120.500 -0.013 0.000 2.298 72 R HA 0.216 4.555 4.340 -0.002 0.000 0.310 72 R C -0.300 175.994 176.300 -0.009 0.000 1.068 72 R CA -0.405 55.647 56.100 -0.079 0.000 0.957 72 R CB 0.069 30.331 30.300 -0.063 0.000 1.003 72 R HN 0.456 nan 8.270 nan 0.000 0.454 73 Y N -0.918 119.417 120.300 0.058 0.000 2.587 73 Y HA 0.712 5.261 4.550 -0.002 0.000 0.337 73 Y C -0.399 175.558 175.900 0.095 0.000 1.065 73 Y CA -1.782 56.356 58.100 0.062 0.000 1.126 73 Y CB 0.992 39.488 38.460 0.059 0.000 1.279 73 Y HN 0.217 nan 8.280 nan 0.000 0.489 74 K N 1.403 122.021 120.400 0.364 0.000 2.182 74 K HA 0.531 4.850 4.320 -0.002 0.000 0.262 74 K C -1.825 174.985 176.600 0.351 0.000 0.957 74 K CA -0.625 55.800 56.287 0.229 0.000 0.842 74 K CB 1.086 33.646 32.500 0.100 0.000 1.099 74 K HN 0.741 nan 8.250 nan 0.000 0.438 75 Y N 0.318 120.730 120.300 0.186 0.000 2.581 75 Y HA 0.557 5.106 4.550 -0.002 0.000 0.337 75 Y C -1.502 174.454 175.900 0.092 0.000 1.108 75 Y CA -1.231 56.957 58.100 0.146 0.000 1.033 75 Y CB 1.142 39.728 38.460 0.211 0.000 1.318 75 Y HN 0.525 nan 8.280 nan 0.000 0.459 76 K N 2.000 122.490 120.400 0.150 0.000 2.433 76 K HA 0.742 5.061 4.320 -0.002 0.000 0.252 76 K C -1.446 175.265 176.600 0.185 0.000 1.015 76 K CA -1.317 54.995 56.287 0.041 0.000 0.860 76 K CB 2.534 35.041 32.500 0.013 0.000 1.359 76 K HN 0.831 nan 8.250 nan 0.000 0.452 77 R N 1.199 121.769 120.500 0.116 0.000 2.265 77 R HA 0.344 4.683 4.340 -0.002 0.000 0.328 77 R C -1.051 175.290 176.300 0.069 0.000 0.969 77 R CA -0.861 55.313 56.100 0.123 0.000 0.832 77 R CB 1.783 32.157 30.300 0.123 0.000 1.139 77 R HN 0.309 nan 8.270 nan 0.000 0.457 78 V N 3.933 123.884 119.914 0.061 0.000 2.347 78 V HA 0.090 4.209 4.120 -0.002 0.000 0.280 78 V C 0.479 176.592 176.094 0.032 0.000 1.021 78 V CA -0.638 61.685 62.300 0.039 0.000 0.847 78 V CB 0.960 32.804 31.823 0.034 0.000 0.990 78 V HN 0.900 nan 8.190 nan 0.000 0.444 79 N N 4.351 123.067 118.700 0.026 0.000 2.725 79 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 79 N C 1.063 176.588 175.510 0.025 0.000 1.031 79 N CA 1.570 54.633 53.050 0.021 0.000 0.720 79 N CB -0.942 37.555 38.487 0.017 0.000 0.930 79 N HN 1.466 nan 8.380 nan 0.000 0.543 80 G N -2.403 106.417 108.800 0.032 0.000 2.168 80 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.263 80 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.263 80 G C 0.213 175.137 174.900 0.040 0.000 0.977 80 G CA 0.693 45.814 45.100 0.036 0.000 0.659 80 G HN 1.325 nan 8.290 nan 0.000 0.533 81 A N -0.284 122.561 122.820 0.042 0.000 2.337 81 A HA 0.809 5.128 4.320 -0.002 0.000 0.329 81 A C 0.294 177.915 177.584 0.062 0.000 1.146 81 A CA -0.728 51.333 52.037 0.039 0.000 0.800 81 A CB 0.927 19.941 19.000 0.024 0.000 1.220 81 A HN 0.662 nan 8.150 nan 0.000 0.472 82 I N 1.998 122.599 120.570 0.051 0.000 2.533 82 I HA 0.229 4.398 4.170 -0.002 0.000 0.284 82 I C -0.624 175.530 176.117 0.062 0.000 1.109 82 I CA 0.106 61.449 61.300 0.071 0.000 1.412 82 I CB 0.904 38.879 38.000 -0.043 0.000 1.396 82 I HN 0.251 nan 8.210 nan 0.000 0.543 83 V N 6.272 126.266 119.914 0.132 0.000 2.483 83 V HA 0.201 4.319 4.120 -0.002 0.000 0.297 83 V C -0.286 175.887 176.094 0.132 0.000 1.027 83 V CA -0.702 61.652 62.300 0.091 0.000 0.855 83 V CB 1.619 33.488 31.823 0.076 0.000 0.995 83 V HN 0.805 nan 8.190 nan 0.000 0.424 84 c N 4.973 123.606 118.600 0.055 0.000 2.464 84 c HA 0.283 4.852 4.570 -0.002 0.000 0.370 84 c C 0.991 175.113 174.090 0.053 0.000 1.267 84 c CA -0.735 55.624 56.329 0.049 0.000 1.781 84 c CB -1.030 41.432 42.510 -0.080 0.000 2.431 84 c HN 0.774 nan 8.230 nan 0.000 0.556 85 E N 2.736 122.996 120.200 0.100 0.000 2.409 85 E HA 0.129 4.478 4.350 -0.002 0.000 0.257 85 E C 0.018 176.644 176.600 0.042 0.000 1.150 85 E CA -0.129 56.312 56.400 0.068 0.000 0.942 85 E CB 0.683 30.431 29.700 0.081 0.000 0.979 85 E HN 0.502 nan 8.360 nan 0.000 0.447 89 T N -1.238 113.322 114.554 0.010 0.000 2.754 89 T HA 0.456 4.804 4.350 -0.002 0.000 0.286 89 T C 1.650 176.339 174.700 -0.017 0.000 0.997 89 T CA 1.036 63.135 62.100 -0.003 0.000 0.982 89 T CB 1.350 70.218 68.868 -0.002 0.000 1.027 89 T HN 1.013 nan 8.240 nan 0.000 0.529 90 S N -0.824 114.861 115.700 -0.025 0.000 2.370 90 S HA -0.151 4.317 4.470 -0.002 0.000 0.226 90 S C 2.130 176.699 174.600 -0.052 0.000 1.033 90 S CA 1.409 59.587 58.200 -0.038 0.000 1.011 90 S CB -1.067 62.111 63.200 -0.036 0.000 0.852 90 S HN 0.772 nan 8.310 nan 0.000 0.457 91 c N 1.530 120.102 118.600 -0.047 0.000 2.442 91 c HA -0.032 4.537 4.570 -0.002 0.000 0.279 91 c C 2.563 176.615 174.090 -0.064 0.000 1.237 91 c CA 1.028 57.319 56.329 -0.062 0.000 1.722 91 c CB -1.514 40.966 42.510 -0.050 0.000 2.056 91 c HN 0.695 nan 8.230 nan 0.000 0.469 92 E N 0.873 121.062 120.200 -0.019 0.000 2.130 92 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 92 E C 1.759 178.298 176.600 -0.103 0.000 0.998 92 E CA 1.177 57.590 56.400 0.022 0.000 0.806 92 E CB -0.308 29.449 29.700 0.095 0.000 0.738 92 E HN 0.636 nan 8.360 nan 0.000 0.459 93 N N 0.671 119.312 118.700 -0.098 0.000 2.171 93 N HA -0.066 4.672 4.740 -0.002 0.000 0.184 93 N C 1.786 177.189 175.510 -0.179 0.000 1.021 93 N CA 0.806 53.775 53.050 -0.135 0.000 0.854 93 N CB -0.107 38.331 38.487 -0.081 0.000 0.994 93 N HN 0.147 nan 8.380 nan 0.000 0.426 94 R N 0.597 121.007 120.500 -0.150 0.000 2.092 94 R HA 0.112 4.451 4.340 -0.002 0.000 0.231 94 R C 2.294 178.476 176.300 -0.197 0.000 1.119 94 R CA 0.639 56.646 56.100 -0.155 0.000 0.970 94 R CB -0.162 30.062 30.300 -0.126 0.000 0.864 94 R HN 0.222 nan 8.270 nan 0.000 0.440 95 I N -0.052 120.384 120.570 -0.223 0.000 2.142 95 I HA -0.363 3.805 4.170 -0.002 0.000 0.240 95 I C 2.752 178.668 176.117 -0.334 0.000 1.078 95 I CA 0.961 62.117 61.300 -0.240 0.000 1.343 95 I CB -0.481 37.419 38.000 -0.166 0.000 1.046 95 I HN 0.311 nan 8.210 nan 0.000 0.405 96 c N 1.484 119.681 118.600 -0.672 0.000 2.401 96 c HA -0.179 4.390 4.570 -0.002 0.000 0.276 96 c C 2.843 176.662 174.090 -0.452 0.000 1.233 96 c CA 1.323 57.047 56.329 -1.009 0.000 1.753 96 c CB -0.994 40.849 42.510 -1.112 0.000 2.029 96 c HN 0.454 nan 8.230 nan 0.000 0.478 97 E N -0.242 119.771 120.200 -0.311 0.000 2.110 97 E HA -0.161 4.187 4.350 -0.002 0.000 0.193 97 E C 2.292 178.780 176.600 -0.187 0.000 0.988 97 E CA 1.479 57.754 56.400 -0.208 0.000 0.804 97 E CB -0.763 28.838 29.700 -0.164 0.000 0.745 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.303 119.787 118.600 -0.194 0.000 2.432 98 c HA -0.126 4.443 4.570 -0.002 0.000 0.277 98 c C 2.282 176.260 174.090 -0.187 0.000 1.249 98 c CA 0.745 56.949 56.329 -0.208 0.000 1.725 98 c CB -0.766 41.627 42.510 -0.196 0.000 2.028 98 c HN 0.392 nan 8.230 nan 0.000 0.477 99 D N 0.485 120.784 120.400 -0.168 0.000 2.117 99 D HA -0.131 4.508 4.640 -0.002 0.000 0.197 99 D C 2.168 178.462 176.300 -0.009 0.000 0.987 99 D CA 1.051 54.960 54.000 -0.151 0.000 0.829 99 D CB -0.457 40.336 40.800 -0.011 0.000 0.961 99 D HN 0.546 nan 8.370 nan 0.000 0.460 100 K N 0.658 120.997 120.400 -0.102 0.000 2.057 100 K HA -0.086 4.232 4.320 -0.002 0.000 0.207 100 K C 1.984 178.524 176.600 -0.100 0.000 1.049 100 K CA 1.297 57.518 56.287 -0.110 0.000 0.931 100 K CB -0.058 32.354 32.500 -0.148 0.000 0.714 100 K HN 0.039 nan 8.250 nan 0.000 0.440 101 A N 1.085 123.835 122.820 -0.117 0.000 1.902 101 A HA -0.079 4.240 4.320 -0.002 0.000 0.217 101 A C 2.329 179.807 177.584 -0.176 0.000 1.181 101 A CA 1.825 53.785 52.037 -0.129 0.000 0.623 101 A CB -0.742 18.179 19.000 -0.132 0.000 0.818 101 A HN 0.509 nan 8.150 nan 0.000 0.443 102 A N -0.160 122.547 122.820 -0.188 0.000 1.873 102 A HA 0.213 4.531 4.320 -0.002 0.000 0.215 102 A C 2.523 179.693 177.584 -0.691 0.000 1.186 102 A CA 1.999 53.786 52.037 -0.416 0.000 0.616 102 A CB -1.065 17.774 19.000 -0.269 0.000 0.823 102 A HN 1.008 nan 8.150 nan 0.000 0.442 103 A N 0.173 122.834 122.820 -0.264 0.000 1.865 103 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 103 A C 2.125 179.651 177.584 -0.097 0.000 1.191 103 A CA 1.630 53.597 52.037 -0.116 0.000 0.623 103 A CB -0.733 18.280 19.000 0.021 0.000 0.826 103 A HN 0.489 nan 8.150 nan 0.000 0.444 104 I N -0.300 120.212 120.570 -0.096 0.000 2.208 104 I HA -0.343 3.825 4.170 -0.002 0.000 0.245 104 I C 2.805 178.888 176.117 -0.057 0.000 1.097 104 I CA 1.447 62.713 61.300 -0.056 0.000 1.363 104 I CB -0.520 37.445 38.000 -0.058 0.000 1.051 104 I HN 0.671 nan 8.210 nan 0.000 0.413 105 c N 1.274 119.792 118.600 -0.136 0.000 2.432 105 c HA -0.224 4.345 4.570 -0.002 0.000 0.277 105 c C 2.785 176.878 174.090 0.005 0.000 1.249 105 c CA 0.476 56.742 56.329 -0.104 0.000 1.725 105 c CB -1.207 41.190 42.510 -0.189 0.000 2.028 105 c HN 0.424 nan 8.230 nan 0.000 0.477 106 F N 1.863 121.779 119.950 -0.056 0.000 2.087 106 F HA -0.143 4.383 4.527 -0.002 0.000 0.299 106 F C 2.726 178.526 175.800 -0.000 0.000 1.100 106 F CA 2.130 60.093 58.000 -0.061 0.000 1.226 106 F CB -1.246 37.600 39.000 -0.257 0.000 0.983 106 F HN 0.359 nan 8.300 nan 0.000 0.479 107 R N 1.106 121.713 120.500 0.179 0.000 2.080 107 R HA -0.205 4.134 4.340 -0.002 0.000 0.236 107 R C 1.970 178.323 176.300 0.089 0.000 1.137 107 R CA 2.046 58.209 56.100 0.106 0.000 0.943 107 R CB -0.769 29.567 30.300 0.061 0.000 0.846 107 R HN 0.401 nan 8.270 nan 0.000 0.431 108 Q N -0.084 119.757 119.800 0.068 0.000 2.308 108 Q HA -0.109 4.230 4.340 -0.002 0.000 0.209 108 Q C 0.638 176.682 176.000 0.073 0.000 0.985 108 Q CA 1.263 57.098 55.803 0.054 0.000 0.881 108 Q CB -0.068 28.689 28.738 0.032 0.000 0.917 108 Q HN 0.418 nan 8.270 nan 0.000 0.443 109 N N -0.362 118.403 118.700 0.109 0.000 2.235 109 N HA 0.156 4.895 4.740 -0.002 0.000 0.231 109 N C 0.957 176.560 175.510 0.154 0.000 1.177 109 N CA 0.022 53.146 53.050 0.123 0.000 0.874 109 N CB 0.614 39.180 38.487 0.131 0.000 1.097 109 N HN 0.198 nan 8.380 nan 0.000 0.518 110 L N 1.349 122.657 121.223 0.143 0.000 2.042 110 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 110 L C 2.062 179.020 176.870 0.146 0.000 1.076 110 L CA 1.156 56.082 54.840 0.144 0.000 0.749 110 L CB -0.289 41.819 42.059 0.081 0.000 0.893 110 L HN 0.296 nan 8.230 nan 0.000 0.432 111 N N -0.682 118.083 118.700 0.108 0.000 2.635 111 N HA -0.150 4.589 4.740 -0.002 0.000 0.191 111 N C 1.087 176.663 175.510 0.111 0.000 1.155 111 N CA 1.592 54.700 53.050 0.095 0.000 0.927 111 N CB -0.393 38.134 38.487 0.067 0.000 0.976 111 N HN 0.445 nan 8.380 nan 0.000 0.448 112 T N -5.280 109.359 114.554 0.142 0.000 3.043 112 T HA 0.076 4.425 4.350 -0.002 0.000 0.272 112 T C 0.072 174.882 174.700 0.184 0.000 0.990 112 T CA -0.724 61.459 62.100 0.140 0.000 0.897 112 T CB -0.754 68.185 68.868 0.119 0.000 1.111 112 T HN 0.148 nan 8.240 nan 0.000 0.529 113 Y N 2.994 123.352 120.300 0.097 0.000 2.650 113 Y HA 0.427 4.976 4.550 -0.003 0.000 0.331 113 Y C 0.221 176.224 175.900 0.170 0.000 1.165 113 Y CA -0.204 57.965 58.100 0.115 0.000 1.473 113 Y CB 0.378 38.841 38.460 0.006 0.000 1.224 113 Y HN 0.211 nan 8.280 nan 0.000 0.533 114 S N 6.398 122.048 115.700 -0.084 0.000 2.498 114 S HA 0.306 4.775 4.470 -0.002 0.000 0.317 114 S C 0.660 175.148 174.600 -0.188 0.000 1.090 114 S CA -0.988 57.173 58.200 -0.064 0.000 1.089 114 S CB 0.650 63.793 63.200 -0.096 0.000 0.997 114 S HN 0.765 nan 8.310 nan 0.000 0.470 115 K N 3.709 124.092 120.400 -0.028 0.000 2.211 115 K HA -0.136 4.182 4.320 -0.002 0.000 0.204 115 K C 1.745 178.257 176.600 -0.147 0.000 1.047 115 K CA 1.026 57.313 56.287 -0.000 0.000 0.935 115 K CB -0.269 32.261 32.500 0.050 0.000 0.728 115 K HN 0.709 nan 8.250 nan 0.000 0.452 116 K N 0.160 120.409 120.400 -0.252 0.000 2.362 116 K HA -0.185 4.133 4.320 -0.002 0.000 0.202 116 K C 0.816 177.127 176.600 -0.481 0.000 1.045 116 K CA 1.339 57.397 56.287 -0.383 0.000 0.936 116 K CB -0.012 32.167 32.500 -0.535 0.000 0.747 116 K HN 0.102 nan 8.250 nan 0.000 0.467 117 Y N -0.288 119.766 120.300 -0.410 0.000 2.467 117 Y HA 0.286 4.835 4.550 -0.002 0.000 0.250 117 Y C 0.382 175.907 175.900 -0.624 0.000 1.155 117 Y CA -0.349 57.358 58.100 -0.655 0.000 1.249 117 Y CB 0.209 37.927 38.460 -1.236 0.000 1.146 117 Y HN -0.073 nan 8.280 nan 0.000 0.524 118 M N 0.516 119.963 119.600 -0.256 0.000 2.243 118 M HA 0.091 4.569 4.480 -0.002 0.000 0.341 118 M C 0.531 176.843 176.300 0.020 0.000 1.130 118 M CA 0.328 55.592 55.300 -0.060 0.000 1.162 118 M CB 0.436 33.063 32.600 0.046 0.000 1.497 118 M HN 0.163 nan 8.290 nan 0.000 0.456 119 L N 1.720 122.983 121.223 0.067 0.000 3.678 119 L HA -0.275 4.064 4.340 -0.002 0.000 0.425 119 L C -0.667 176.253 176.870 0.084 0.000 1.240 119 L CA 0.020 54.902 54.840 0.071 0.000 0.876 119 L CB -2.066 40.018 42.059 0.041 0.000 1.766 119 L HN 0.623 nan 8.230 nan 0.000 0.917 120 Y N 2.247 122.534 120.300 -0.021 0.000 2.442 120 Y HA 0.295 4.843 4.550 -0.002 0.000 0.330 120 Y C -1.526 174.385 175.900 0.018 0.000 1.129 120 Y CA -2.148 55.947 58.100 -0.008 0.000 1.365 120 Y CB 0.765 39.209 38.460 -0.027 0.000 1.233 120 Y HN -0.059 nan 8.280 nan 0.000 0.529 121 P HA -0.040 nan 4.420 nan 0.000 0.258 121 P C -0.258 176.898 177.300 -0.239 0.000 1.214 121 P CA 0.396 63.310 63.100 -0.310 0.000 0.872 121 P CB 0.263 31.788 31.700 -0.292 0.000 0.890 125 L N 1.930 122.977 121.223 -0.294 0.000 2.450 125 L HA -0.080 4.258 4.340 -0.002 0.000 0.224 125 L C 0.117 176.883 176.870 -0.172 0.000 1.149 125 L CA 0.339 54.982 54.840 -0.329 0.000 0.816 125 L CB -0.897 41.028 42.059 -0.223 0.000 0.932 125 L HN 0.237 nan 8.230 nan 0.000 0.449 126 c N 1.743 120.281 118.600 -0.104 0.000 2.303 126 c HA 0.385 4.953 4.570 -0.002 0.000 0.341 126 c C 0.446 174.478 174.090 -0.098 0.000 1.244 126 c CA -1.041 55.252 56.329 -0.060 0.000 1.765 126 c CB -0.350 42.130 42.510 -0.049 0.000 2.379 126 c HN 0.194 nan 8.230 nan 0.000 0.530 127 K N 2.465 122.813 120.400 -0.086 0.000 2.378 127 K HA 0.723 5.042 4.320 -0.002 0.000 0.252 127 K C -0.071 176.514 176.600 -0.025 0.000 0.931 127 K CA -0.090 56.156 56.287 -0.069 0.000 0.794 127 K CB 2.196 34.634 32.500 -0.104 0.000 1.181 127 K HN 1.096 nan 8.250 nan 0.000 0.425 128 G N 1.835 110.635 108.800 0.000 0.000 2.675 128 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.686 128 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.686 128 G C -1.203 173.734 174.900 0.061 0.000 1.215 128 G CA -0.802 44.312 45.100 0.024 0.000 0.777 128 G HN 0.679 nan 8.290 nan 0.000 0.638 129 E N 1.254 121.499 120.200 0.075 0.000 2.113 129 E HA 0.593 4.942 4.350 -0.002 0.000 0.273 129 E C 0.255 176.922 176.600 0.112 0.000 0.924 129 E CA -1.050 55.421 56.400 0.119 0.000 0.764 129 E CB 0.944 30.710 29.700 0.109 0.000 1.104 129 E HN 0.533 nan 8.360 nan 0.000 0.406 130 L N 4.247 125.557 121.223 0.146 0.000 2.371 130 L HA 0.304 4.642 4.340 -0.002 0.000 0.272 130 L C 0.482 177.447 176.870 0.159 0.000 1.124 130 L CA -0.152 54.748 54.840 0.101 0.000 0.816 130 L CB 0.890 42.946 42.059 -0.006 0.000 1.129 130 L HN 0.721 nan 8.230 nan 0.000 0.448 133 c N 0.000 118.672 118.600 0.120 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.358 56.329 0.047 0.000 1.963 133 c CB 0.000 42.447 42.510 -0.106 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568