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 1xxs_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGVYGcNcG VGGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNSc XLKELcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYRYN YLKXPAcKKA DPc 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 0.000 174.694 174.600 0.157 0.000 1.055 1 S CA 0.000 58.269 58.200 0.116 0.000 1.107 1 S CB 0.000 63.246 63.200 0.077 0.000 0.593 2 L N 0.491 121.811 121.223 0.161 0.000 2.129 2 L HA -0.013 4.322 4.340 -0.009 0.000 0.212 2 L C 2.327 179.286 176.870 0.148 0.000 1.087 2 L CA 2.164 57.100 54.840 0.161 0.000 0.757 2 L CB -0.543 41.603 42.059 0.145 0.000 0.896 2 L HN 0.765 nan 8.230 nan 0.000 0.434 3 F N 0.962 120.926 119.950 0.023 0.000 2.186 3 F HA -0.190 4.330 4.527 -0.011 0.000 0.299 3 F C 2.254 178.063 175.800 0.015 0.000 1.090 3 F CA 1.546 59.552 58.000 0.009 0.000 1.307 3 F CB 0.069 39.061 39.000 -0.014 0.000 1.019 3 F HN -0.029 nan 8.300 nan 0.000 0.489 4 E N 0.464 120.657 120.200 -0.012 0.000 2.107 4 E HA -0.123 4.222 4.350 -0.009 0.000 0.191 4 E C 1.960 178.529 176.600 -0.052 0.000 0.982 4 E CA 1.068 57.427 56.400 -0.070 0.000 0.809 4 E CB -0.594 28.965 29.700 -0.235 0.000 0.756 4 E HN 0.401 nan 8.360 nan 0.000 0.459 5 L N 0.273 121.509 121.223 0.023 0.000 2.012 5 L HA -0.045 4.290 4.340 -0.009 0.000 0.210 5 L C 2.042 178.863 176.870 -0.082 0.000 1.073 5 L CA 2.377 57.227 54.840 0.016 0.000 0.748 5 L CB -1.021 41.112 42.059 0.123 0.000 0.891 5 L HN 0.191 nan 8.230 nan 0.000 0.431 6 G N -1.187 107.557 108.800 -0.094 0.000 2.403 6 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.216 6 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.216 6 G C 1.726 176.527 174.900 -0.166 0.000 1.154 6 G CA 0.696 45.736 45.100 -0.100 0.000 0.784 6 G HN 0.420 nan 8.290 nan 0.000 0.538 7 K N -0.334 119.899 120.400 -0.279 0.000 2.057 7 K HA 0.025 4.339 4.320 -0.009 0.000 0.207 7 K C 2.568 179.086 176.600 -0.137 0.000 1.049 7 K CA 1.064 57.194 56.287 -0.261 0.000 0.931 7 K CB -0.195 32.076 32.500 -0.381 0.000 0.714 7 K HN 0.279 nan 8.250 nan 0.000 0.440 8 M N 0.254 119.786 119.600 -0.113 0.000 2.132 8 M HA -0.138 4.337 4.480 -0.009 0.000 0.263 8 M C 2.087 178.314 176.300 -0.121 0.000 1.065 8 M CA 1.414 56.638 55.300 -0.127 0.000 1.122 8 M CB -0.212 32.245 32.600 -0.239 0.000 1.365 8 M HN 0.160 nan 8.290 nan 0.000 0.411 9 I N 0.165 120.650 120.570 -0.142 0.000 2.226 9 I HA -0.290 3.875 4.170 -0.009 0.000 0.245 9 I C 2.419 178.488 176.117 -0.080 0.000 1.100 9 I CA 0.844 62.062 61.300 -0.137 0.000 1.374 9 I CB -0.380 37.528 38.000 -0.152 0.000 1.057 9 I HN 0.269 nan 8.210 nan 0.000 0.413 10 L N 0.711 121.880 121.223 -0.091 0.000 2.046 10 L HA -0.248 4.087 4.340 -0.009 0.000 0.208 10 L C 2.466 179.261 176.870 -0.124 0.000 1.077 10 L CA 1.879 56.665 54.840 -0.090 0.000 0.747 10 L CB -0.712 41.277 42.059 -0.117 0.000 0.896 10 L HN 0.232 nan 8.230 nan 0.000 0.432 11 Q N -0.809 118.875 119.800 -0.193 0.000 2.084 11 Q HA -0.184 4.151 4.340 -0.009 0.000 0.202 11 Q C 2.096 178.037 176.000 -0.099 0.000 0.978 11 Q CA 1.743 57.349 55.803 -0.328 0.000 0.844 11 Q CB -0.134 28.249 28.738 -0.593 0.000 0.898 11 Q HN 0.563 nan 8.270 nan 0.000 0.426 12 E N 0.251 120.454 120.200 0.004 0.000 2.112 12 E HA -0.051 4.294 4.350 -0.009 0.000 0.190 12 E C 1.233 177.859 176.600 0.043 0.000 0.979 12 E CA 1.142 57.596 56.400 0.090 0.000 0.814 12 E CB 0.040 29.767 29.700 0.045 0.000 0.762 12 E HN 0.418 nan 8.360 nan 0.000 0.460 16 K N 0.952 121.321 120.400 -0.050 0.000 2.156 16 K HA 0.270 4.585 4.320 -0.009 0.000 0.254 16 K C -0.221 176.345 176.600 -0.055 0.000 0.950 16 K CA -0.916 55.318 56.287 -0.088 0.000 0.849 16 K CB 1.841 34.240 32.500 -0.168 0.000 1.100 16 K HN 0.257 nan 8.250 nan 0.000 0.434 17 N N 4.059 122.716 118.700 -0.071 0.000 2.417 17 N HA -0.064 4.671 4.740 -0.009 0.000 0.272 17 N C -1.441 174.058 175.510 -0.019 0.000 1.304 17 N CA -0.981 52.046 53.050 -0.039 0.000 0.906 17 N CB 0.687 39.155 38.487 -0.032 0.000 1.135 17 N HN 0.186 nan 8.380 nan 0.000 0.483 18 P HA -0.121 nan 4.420 nan 0.000 0.217 18 P C 0.777 178.144 177.300 0.111 0.000 1.151 18 P CA 0.962 64.141 63.100 0.133 0.000 0.828 18 P CB 0.072 31.819 31.700 0.079 0.000 0.788 19 A N 0.918 123.779 122.820 0.069 0.000 1.898 19 A HA -0.184 4.131 4.320 -0.009 0.000 0.216 19 A C 2.412 180.037 177.584 0.068 0.000 1.181 19 A CA 2.033 54.118 52.037 0.080 0.000 0.620 19 A CB -1.214 17.833 19.000 0.079 0.000 0.819 19 A HN 0.202 nan 8.150 nan 0.000 0.442 20 K N -0.549 119.874 120.400 0.039 0.000 2.057 20 K HA -0.069 4.246 4.320 -0.009 0.000 0.206 20 K C 2.046 178.562 176.600 -0.141 0.000 1.050 20 K CA 1.686 57.986 56.287 0.022 0.000 0.935 20 K CB -0.222 32.303 32.500 0.041 0.000 0.715 20 K HN 0.344 nan 8.250 nan 0.000 0.439 21 S N -0.709 114.854 115.700 -0.228 0.000 2.414 21 S HA -0.011 4.454 4.470 -0.009 0.000 0.227 21 S C 0.743 175.042 174.600 -0.502 0.000 1.022 21 S CA 0.759 58.668 58.200 -0.485 0.000 0.958 21 S CB -0.026 62.615 63.200 -0.932 0.000 0.797 21 S HN 0.445 nan 8.310 nan 0.000 0.493 22 Y N -1.036 119.306 120.300 0.070 0.000 2.540 22 Y HA 0.321 4.866 4.550 -0.008 0.000 0.257 22 Y C 2.140 178.082 175.900 0.069 0.000 1.090 22 Y CA -0.241 57.901 58.100 0.070 0.000 1.242 22 Y CB -0.093 38.352 38.460 -0.025 0.000 1.325 22 Y HN 0.236 nan 8.280 nan 0.000 0.544 23 G N 0.128 109.019 108.800 0.152 0.000 2.443 23 G HA2 -0.070 3.885 3.960 -0.009 0.000 0.219 23 G HA3 -0.070 3.885 3.960 -0.009 0.000 0.219 23 G C 0.785 175.742 174.900 0.095 0.000 1.131 23 G CA 1.371 46.544 45.100 0.122 0.000 0.775 23 G HN 0.200 nan 8.290 nan 0.000 0.547 24 V N -0.522 119.434 119.914 0.069 0.000 3.070 24 V HA 0.263 4.378 4.120 -0.009 0.000 0.355 24 V C -0.610 175.502 176.094 0.030 0.000 1.400 24 V CA -1.148 61.162 62.300 0.017 0.000 1.170 24 V CB -0.425 31.345 31.823 -0.089 0.000 1.169 24 V HN 0.261 nan 8.190 nan 0.000 0.554 25 Y N 2.337 122.627 120.300 -0.018 0.000 2.335 25 Y HA 0.579 5.123 4.550 -0.009 0.000 0.331 25 Y C 1.185 177.073 175.900 -0.020 0.000 1.094 25 Y CA 1.222 59.310 58.100 -0.019 0.000 1.253 25 Y CB 0.738 39.230 38.460 0.052 0.000 1.203 25 Y HN 0.523 nan 8.280 nan 0.000 0.508 26 G N 3.313 111.962 108.800 -0.252 0.000 2.575 26 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.267 26 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.267 26 G C 0.579 175.429 174.900 -0.082 0.000 1.264 26 G CA -0.061 44.889 45.100 -0.250 0.000 0.935 26 G HN 0.866 nan 8.290 nan 0.000 0.568 27 c N 0.477 119.045 118.600 -0.054 0.000 2.926 27 c HA 0.347 4.912 4.570 -0.009 0.000 0.272 27 c C 2.027 176.141 174.090 0.041 0.000 1.249 27 c CA 0.629 56.952 56.329 -0.011 0.000 1.691 27 c CB -0.979 41.519 42.510 -0.020 0.000 1.983 27 c HN 0.610 nan 8.230 nan 0.000 0.615 28 N N -0.995 117.750 118.700 0.075 0.000 2.325 28 N HA 0.091 4.826 4.740 -0.009 0.000 0.220 28 N C -0.098 175.462 175.510 0.083 0.000 1.176 28 N CA 0.207 53.307 53.050 0.083 0.000 0.861 28 N CB 0.355 38.919 38.487 0.128 0.000 1.230 28 N HN 0.308 nan 8.380 nan 0.000 0.479 29 c N 2.120 120.795 118.600 0.125 0.000 2.576 29 c HA 0.579 5.143 4.570 -0.009 0.000 0.401 29 c C 1.496 175.662 174.090 0.127 0.000 1.314 29 c CA 0.279 56.688 56.329 0.133 0.000 1.855 29 c CB -0.348 42.304 42.510 0.237 0.000 2.537 29 c HN 0.714 nan 8.230 nan 0.000 0.578 30 G N 2.902 111.765 108.800 0.104 0.000 2.498 30 G HA2 -0.089 3.866 3.960 -0.009 0.000 0.245 30 G HA3 -0.089 3.866 3.960 -0.009 0.000 0.245 30 G C -0.065 174.886 174.900 0.086 0.000 1.204 30 G CA -0.092 45.070 45.100 0.103 0.000 0.933 30 G HN 1.810 nan 8.290 nan 0.000 0.574 31 V N 0.135 120.096 119.914 0.078 0.000 3.061 31 V HA 0.487 4.602 4.120 -0.009 0.000 0.306 31 V C 1.721 177.850 176.094 0.058 0.000 1.118 31 V CA 1.119 63.460 62.300 0.069 0.000 1.231 31 V CB 0.354 32.214 31.823 0.062 0.000 0.956 31 V HN 3.026 nan 8.190 nan 0.000 0.499 32 G N 2.364 111.196 108.800 0.054 0.000 2.660 32 G HA2 0.308 4.263 3.960 -0.009 0.000 0.215 32 G HA3 0.308 4.263 3.960 -0.009 0.000 0.215 32 G C 0.146 175.066 174.900 0.033 0.000 1.345 32 G CA -0.106 45.019 45.100 0.042 0.000 0.877 32 G HN 1.939 nan 8.290 nan 0.000 0.549 33 G N -0.954 107.858 108.800 0.019 0.000 2.641 33 G HA2 0.663 4.618 3.960 -0.009 0.000 0.239 33 G HA3 0.663 4.618 3.960 -0.009 0.000 0.239 33 G C 0.283 175.174 174.900 -0.014 0.000 1.402 33 G CA -0.307 44.792 45.100 -0.002 0.000 1.046 33 G HN 0.792 nan 8.290 nan 0.000 0.565 34 R N -1.414 119.057 120.500 -0.050 0.000 2.543 34 R HA 0.605 4.940 4.340 -0.009 0.000 0.268 34 R C 0.132 176.436 176.300 0.007 0.000 1.067 34 R CA 0.117 56.184 56.100 -0.055 0.000 1.142 34 R CB 1.321 31.485 30.300 -0.227 0.000 1.110 34 R HN 0.684 nan 8.270 nan 0.000 0.549 35 G N 0.077 108.924 108.800 0.078 0.000 2.645 35 G HA2 0.173 4.128 3.960 -0.009 0.000 0.292 35 G HA3 0.173 4.128 3.960 -0.009 0.000 0.292 35 G C -1.447 173.553 174.900 0.168 0.000 1.415 35 G CA -0.740 44.414 45.100 0.091 0.000 0.785 35 G HN 0.288 nan 8.290 nan 0.000 0.483 36 K N 1.266 121.722 120.400 0.093 0.000 2.472 36 K HA 0.133 4.448 4.320 -0.009 0.000 0.280 36 K C -2.131 174.464 176.600 -0.009 0.000 1.028 36 K CA -0.798 55.514 56.287 0.041 0.000 1.045 36 K CB 0.611 33.108 32.500 -0.005 0.000 0.902 36 K HN 0.071 nan 8.250 nan 0.000 0.478 37 P HA 0.078 nan 4.420 nan 0.000 0.271 37 P C 0.119 177.341 177.300 -0.131 0.000 1.216 37 P CA -0.125 62.922 63.100 -0.089 0.000 0.771 37 P CB 0.641 32.242 31.700 -0.165 0.000 0.864 38 K N 1.334 121.621 120.400 -0.190 0.000 2.243 38 K HA 0.027 4.342 4.320 -0.009 0.000 0.201 38 K C 0.446 176.932 176.600 -0.191 0.000 1.051 38 K CA 1.128 57.225 56.287 -0.316 0.000 0.970 38 K CB 0.012 32.034 32.500 -0.796 0.000 0.755 38 K HN 0.684 nan 8.250 nan 0.000 0.465 39 D N -2.972 117.371 120.400 -0.095 0.000 2.792 39 D HA 0.156 4.791 4.640 -0.009 0.000 0.335 39 D C 0.447 176.756 176.300 0.016 0.000 1.353 39 D CA -0.146 53.860 54.000 0.011 0.000 0.839 39 D CB 0.202 41.085 40.800 0.137 0.000 1.396 39 D HN -0.170 nan 8.370 nan 0.000 0.479 40 A N -0.034 122.808 122.820 0.036 0.000 1.883 40 A HA -0.131 4.183 4.320 -0.009 0.000 0.217 40 A C 1.996 179.588 177.584 0.014 0.000 1.186 40 A CA 2.901 54.947 52.037 0.015 0.000 0.624 40 A CB -1.473 17.544 19.000 0.028 0.000 0.822 40 A HN 0.638 nan 8.150 nan 0.000 0.444 41 T N -0.288 114.292 114.554 0.044 0.000 2.665 41 T HA -0.191 4.154 4.350 -0.009 0.000 0.268 41 T C 1.739 176.434 174.700 -0.009 0.000 1.035 41 T CA 1.881 63.977 62.100 -0.006 0.000 1.151 41 T CB -0.470 68.356 68.868 -0.068 0.000 0.862 41 T HN 0.560 nan 8.240 nan 0.000 0.438 42 D N 0.278 120.723 120.400 0.075 0.000 2.144 42 D HA -0.053 4.582 4.640 -0.009 0.000 0.199 42 D C 2.297 178.623 176.300 0.043 0.000 0.984 42 D CA 0.839 54.893 54.000 0.089 0.000 0.834 42 D CB -0.173 40.660 40.800 0.055 0.000 0.955 42 D HN 0.253 nan 8.370 nan 0.000 0.465 43 R N -0.498 119.998 120.500 -0.007 0.000 2.081 43 R HA -0.107 4.227 4.340 -0.009 0.000 0.235 43 R C 2.367 178.682 176.300 0.024 0.000 1.131 43 R CA 1.475 57.551 56.100 -0.040 0.000 0.960 43 R CB -0.494 29.749 30.300 -0.095 0.000 0.856 43 R HN 0.225 nan 8.270 nan 0.000 0.436 44 c N -0.292 118.303 118.600 -0.008 0.000 2.376 44 c HA -0.238 4.326 4.570 -0.009 0.000 0.275 44 c C 2.897 176.989 174.090 0.004 0.000 1.200 44 c CA 0.883 57.196 56.329 -0.028 0.000 1.756 44 c CB -1.132 41.317 42.510 -0.102 0.000 2.050 44 c HN 0.694 nan 8.230 nan 0.000 0.460 45 c N -1.161 117.441 118.600 0.004 0.000 2.425 45 c HA -0.121 4.444 4.570 -0.009 0.000 0.277 45 c C 2.516 176.662 174.090 0.093 0.000 1.280 45 c CA 1.036 57.382 56.329 0.027 0.000 1.744 45 c CB -1.656 40.870 42.510 0.025 0.000 1.989 45 c HN 0.709 nan 8.230 nan 0.000 0.491 46 Y N 1.773 122.058 120.300 -0.026 0.000 2.114 46 Y HA -0.232 4.315 4.550 -0.004 0.000 0.282 46 Y C 2.397 178.271 175.900 -0.043 0.000 1.165 46 Y CA 1.989 60.070 58.100 -0.033 0.000 1.148 46 Y CB -0.570 37.873 38.460 -0.028 0.000 0.972 46 Y HN 0.124 nan 8.280 nan 0.000 0.504 47 V N 0.396 120.478 119.914 0.281 0.000 2.343 47 V HA -0.341 3.774 4.120 -0.009 0.000 0.247 47 V C 2.475 178.579 176.094 0.017 0.000 1.051 47 V CA 2.332 64.728 62.300 0.160 0.000 1.036 47 V CB -0.961 30.937 31.823 0.126 0.000 0.654 47 V HN 0.608 nan 8.190 nan 0.000 0.451 48 H N 0.737 119.737 119.070 -0.116 0.000 2.290 48 H HA -0.197 4.357 4.556 -0.004 0.000 0.298 48 H C 2.449 177.537 175.328 -0.400 0.000 1.087 48 H CA 2.183 58.078 56.048 -0.254 0.000 1.291 48 H CB 0.158 29.746 29.762 -0.290 0.000 1.369 48 H HN 0.365 nan 8.280 nan 0.000 0.492 49 K N -0.231 119.924 120.400 -0.407 0.000 2.152 49 K HA -0.126 4.189 4.320 -0.009 0.000 0.206 49 K C 2.548 178.970 176.600 -0.297 0.000 1.048 49 K CA 1.264 57.286 56.287 -0.442 0.000 0.933 49 K CB -0.042 32.301 32.500 -0.260 0.000 0.721 49 K HN 0.300 nan 8.250 nan 0.000 0.447 50 c N 0.130 118.573 118.600 -0.261 0.000 2.429 50 c HA -0.158 4.406 4.570 -0.009 0.000 0.277 50 c C 2.952 176.979 174.090 -0.105 0.000 1.262 50 c CA 0.205 56.429 56.329 -0.175 0.000 1.733 50 c CB -0.825 41.599 42.510 -0.144 0.000 2.010 50 c HN 0.672 nan 8.230 nan 0.000 0.483 51 c N 0.043 118.569 118.600 -0.123 0.000 2.398 51 c HA -0.181 4.384 4.570 -0.009 0.000 0.276 51 c C 2.603 176.708 174.090 0.025 0.000 1.222 51 c CA 1.133 57.425 56.329 -0.061 0.000 1.746 51 c CB -1.525 40.934 42.510 -0.085 0.000 2.039 51 c HN 0.666 nan 8.230 nan 0.000 0.470 52 Y N 1.298 121.476 120.300 -0.202 0.000 2.333 52 Y HA 0.051 4.599 4.550 -0.003 0.000 0.290 52 Y C 1.826 177.661 175.900 -0.110 0.000 1.144 52 Y CA 0.695 58.693 58.100 -0.170 0.000 1.228 52 Y CB -0.854 37.485 38.460 -0.202 0.000 0.985 52 Y HN 0.500 nan 8.280 nan 0.000 0.542 58 L N 3.877 125.090 121.223 -0.016 0.000 2.313 58 L HA 0.338 4.673 4.340 -0.009 0.000 0.282 58 L C -0.025 176.823 176.870 -0.036 0.000 1.092 58 L CA -0.269 54.550 54.840 -0.036 0.000 0.831 58 L CB 1.304 43.321 42.059 -0.070 0.000 1.159 58 L HN 0.141 nan 8.230 nan 0.000 0.442 59 T N -1.195 113.341 114.554 -0.030 0.000 2.829 59 T HA 0.578 4.923 4.350 -0.009 0.000 0.280 59 T C 0.807 175.491 174.700 -0.026 0.000 0.999 59 T CA -0.165 61.920 62.100 -0.026 0.000 0.983 59 T CB 1.790 70.647 68.868 -0.018 0.000 0.968 59 T HN 0.904 nan 8.240 nan 0.000 0.446 60 G N 1.003 109.788 108.800 -0.025 0.000 2.176 60 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.252 60 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.252 60 G C 0.320 175.206 174.900 -0.023 0.000 1.024 60 G CA 0.141 45.229 45.100 -0.020 0.000 0.755 60 G HN 1.720 nan 8.290 nan 0.000 0.507 68 P HA -0.047 nan 4.420 nan 0.000 0.220 68 P C 1.142 178.359 177.300 -0.138 0.000 1.148 68 P CA 0.859 63.718 63.100 -0.401 0.000 0.803 68 P CB 0.412 31.426 31.700 -1.144 0.000 0.782 69 K N -0.422 119.947 120.400 -0.052 0.000 2.137 69 K HA 0.035 4.350 4.320 -0.009 0.000 0.202 69 K C 1.693 178.321 176.600 0.047 0.000 1.052 69 K CA 0.963 57.276 56.287 0.044 0.000 0.961 69 K CB -0.008 32.525 32.500 0.055 0.000 0.741 69 K HN 0.146 nan 8.250 nan 0.000 0.452 70 K N 0.603 121.016 120.400 0.021 0.000 2.276 70 K HA 0.067 4.382 4.320 -0.009 0.000 0.198 70 K C -0.027 176.587 176.600 0.024 0.000 1.052 70 K CA 0.386 56.687 56.287 0.023 0.000 0.984 70 K CB 0.224 32.730 32.500 0.011 0.000 0.836 70 K HN 0.047 nan 8.250 nan 0.000 0.490 71 D N 2.659 123.076 120.400 0.029 0.000 2.317 71 D HA 0.092 4.726 4.640 -0.009 0.000 0.252 71 D C 0.273 176.622 176.300 0.082 0.000 1.174 71 D CA 0.085 54.114 54.000 0.047 0.000 0.866 71 D CB 0.835 41.663 40.800 0.047 0.000 1.127 71 D HN -0.145 nan 8.370 nan 0.000 0.467 72 R N 2.291 122.815 120.500 0.039 0.000 2.539 72 R HA 0.355 4.690 4.340 -0.009 0.000 0.275 72 R C -0.125 176.209 176.300 0.057 0.000 1.077 72 R CA -0.344 55.740 56.100 -0.026 0.000 1.097 72 R CB 0.444 30.719 30.300 -0.041 0.000 1.018 72 R HN 0.528 nan 8.270 nan 0.000 0.483 73 Y N -2.752 117.618 120.300 0.116 0.000 2.677 73 Y HA 0.558 5.102 4.550 -0.011 0.000 0.334 73 Y C -0.809 175.185 175.900 0.156 0.000 1.154 73 Y CA -1.314 56.852 58.100 0.111 0.000 1.070 73 Y CB 1.052 39.572 38.460 0.101 0.000 1.294 73 Y HN 0.403 nan 8.280 nan 0.000 0.475 74 S N 1.064 116.997 115.700 0.387 0.000 2.565 74 S HA 0.688 5.153 4.470 -0.009 0.000 0.290 74 S C -1.372 173.510 174.600 0.469 0.000 1.150 74 S CA -0.700 57.665 58.200 0.275 0.000 1.058 74 S CB 0.917 64.209 63.200 0.153 0.000 1.032 74 S HN 0.840 nan 8.310 nan 0.000 0.510 75 Y N -1.374 119.061 120.300 0.225 0.000 2.670 75 Y HA 0.817 5.362 4.550 -0.009 0.000 0.334 75 Y C -1.024 174.975 175.900 0.165 0.000 1.185 75 Y CA -1.035 57.193 58.100 0.214 0.000 1.053 75 Y CB 0.706 39.336 38.460 0.283 0.000 1.298 75 Y HN 0.527 nan 8.280 nan 0.000 0.459 76 S N 1.130 116.987 115.700 0.260 0.000 2.599 76 S HA 0.351 4.816 4.470 -0.009 0.000 0.294 76 S C -2.141 172.685 174.600 0.376 0.000 1.094 76 S CA -0.747 57.544 58.200 0.152 0.000 0.931 76 S CB 1.791 65.070 63.200 0.132 0.000 1.093 76 S HN 0.820 nan 8.310 nan 0.000 0.488 77 W N 2.854 124.191 121.300 0.062 0.000 2.282 77 W HA 0.451 5.105 4.660 -0.010 0.000 0.322 77 W C -1.332 175.217 176.519 0.050 0.000 1.011 77 W CA -0.524 56.874 57.345 0.088 0.000 1.392 77 W CB 0.309 29.802 29.460 0.055 0.000 1.215 77 W HN 0.524 nan 8.180 nan 0.000 0.394 78 K N 5.286 125.565 120.400 -0.200 0.000 2.463 78 K HA 0.083 4.398 4.320 -0.009 0.000 0.255 78 K C -0.307 176.088 176.600 -0.342 0.000 0.942 78 K CA -0.690 55.481 56.287 -0.193 0.000 0.814 78 K CB 1.580 34.036 32.500 -0.074 0.000 1.122 78 K HN 0.376 nan 8.250 nan 0.000 0.425 79 D N 3.282 123.489 120.400 -0.321 0.000 2.708 79 D HA -0.185 4.450 4.640 -0.009 0.000 0.236 79 D C -0.870 175.143 176.300 -0.479 0.000 1.146 79 D CA 0.959 54.781 54.000 -0.296 0.000 0.662 79 D CB -0.691 39.999 40.800 -0.183 0.000 1.059 79 D HN 0.822 nan 8.370 nan 0.000 0.428 80 K N -1.077 118.781 120.400 -0.904 0.000 3.077 80 K HA -0.209 4.106 4.320 -0.009 0.000 0.264 80 K C -0.542 175.366 176.600 -1.154 0.000 1.008 80 K CA 1.370 56.819 56.287 -1.396 0.000 0.740 80 K CB -1.790 30.428 32.500 -0.471 0.000 1.273 80 K HN 0.370 nan 8.250 nan 0.000 0.477 81 T N 0.553 114.514 114.554 -0.989 0.000 2.886 81 T HA 0.489 4.834 4.350 -0.009 0.000 0.292 81 T C 0.246 174.846 174.700 -0.167 0.000 1.012 81 T CA -0.753 61.096 62.100 -0.418 0.000 0.982 81 T CB 1.580 70.311 68.868 -0.229 0.000 1.018 81 T HN 0.126 nan 8.240 nan 0.000 0.451 82 I N 2.832 123.446 120.570 0.075 0.000 2.556 82 I HA 0.295 4.460 4.170 -0.009 0.000 0.284 82 I C -0.325 175.881 176.117 0.149 0.000 1.114 82 I CA -0.191 61.255 61.300 0.242 0.000 1.418 82 I CB 0.699 38.788 38.000 0.149 0.000 1.394 82 I HN 0.235 nan 8.210 nan 0.000 0.552 83 V N 6.147 126.201 119.914 0.232 0.000 2.531 83 V HA 0.258 4.373 4.120 -0.009 0.000 0.301 83 V C -0.261 175.958 176.094 0.209 0.000 1.034 83 V CA -0.731 61.660 62.300 0.152 0.000 0.865 83 V CB 1.616 33.503 31.823 0.107 0.000 0.995 83 V HN 0.800 nan 8.190 nan 0.000 0.424 84 c N 3.840 122.517 118.600 0.130 0.000 2.527 84 c HA 0.506 5.070 4.570 -0.009 0.000 0.396 84 c C 1.832 175.998 174.090 0.127 0.000 1.289 84 c CA 0.520 56.930 56.329 0.137 0.000 2.047 84 c CB 0.591 43.115 42.510 0.024 0.000 2.568 84 c HN 1.123 nan 8.230 nan 0.000 0.573 85 G N 1.698 110.600 108.800 0.169 0.000 2.439 85 G HA2 0.046 4.001 3.960 -0.009 0.000 0.212 85 G HA3 0.046 4.001 3.960 -0.009 0.000 0.212 85 G C 0.048 174.999 174.900 0.085 0.000 1.199 85 G CA 0.589 45.768 45.100 0.130 0.000 0.807 85 G HN 0.741 nan 8.290 nan 0.000 0.537 86 E N 0.066 120.314 120.200 0.080 0.000 2.373 86 E HA 0.285 4.630 4.350 -0.009 0.000 0.251 86 E C 0.394 177.018 176.600 0.041 0.000 0.923 86 E CA -0.489 55.948 56.400 0.062 0.000 0.798 86 E CB 0.618 30.363 29.700 0.075 0.000 1.303 86 E HN 0.231 nan 8.360 nan 0.000 0.412 87 N N 2.241 120.957 118.700 0.027 0.000 2.464 87 N HA -0.369 4.366 4.740 -0.009 0.000 0.154 87 N C 0.469 175.987 175.510 0.013 0.000 0.235 87 N CA 1.910 54.970 53.050 0.018 0.000 1.677 87 N CB -0.688 37.810 38.487 0.018 0.000 1.219 87 N HN 0.604 nan 8.380 nan 0.000 0.419 88 N N 2.083 120.793 118.700 0.018 0.000 1.939 88 N HA -0.106 4.629 4.740 -0.009 0.000 0.301 88 N C 0.558 176.069 175.510 0.002 0.000 1.353 88 N CA 0.912 53.969 53.050 0.013 0.000 0.851 88 N CB 0.179 38.680 38.487 0.022 0.000 1.153 88 N HN 0.253 nan 8.380 nan 0.000 0.496 89 S N 2.426 118.123 115.700 -0.004 0.000 2.400 89 S HA -0.119 4.346 4.470 -0.009 0.000 0.232 89 S C 1.284 175.870 174.600 -0.022 0.000 1.025 89 S CA 0.488 58.681 58.200 -0.011 0.000 0.993 89 S CB -0.091 63.103 63.200 -0.009 0.000 0.808 89 S HN 0.791 nan 8.310 nan 0.000 0.478 93 K N 1.425 121.778 120.400 -0.079 0.000 2.057 93 K HA -0.149 4.166 4.320 -0.009 0.000 0.207 93 K C 1.598 178.127 176.600 -0.117 0.000 1.049 93 K CA 1.988 58.224 56.287 -0.086 0.000 0.931 93 K CB 0.209 32.688 32.500 -0.036 0.000 0.714 93 K HN 0.245 nan 8.250 nan 0.000 0.440 94 E N 0.222 120.367 120.200 -0.091 0.000 2.107 94 E HA -0.159 4.186 4.350 -0.009 0.000 0.191 94 E C 1.879 178.424 176.600 -0.092 0.000 0.982 94 E CA 0.675 57.034 56.400 -0.070 0.000 0.809 94 E CB 0.018 29.691 29.700 -0.044 0.000 0.756 94 E HN 0.177 nan 8.360 nan 0.000 0.459 95 L N 0.770 121.902 121.223 -0.151 0.000 1.994 95 L HA -0.179 4.156 4.340 -0.009 0.000 0.208 95 L C 2.383 179.073 176.870 -0.300 0.000 1.071 95 L CA 1.790 56.521 54.840 -0.182 0.000 0.745 95 L CB -0.982 40.943 42.059 -0.225 0.000 0.892 95 L HN 0.256 nan 8.230 nan 0.000 0.431 96 c N 0.139 118.342 118.600 -0.662 0.000 2.413 96 c HA -0.150 4.415 4.570 -0.009 0.000 0.276 96 c C 2.712 176.649 174.090 -0.256 0.000 1.248 96 c CA 1.167 57.016 56.329 -0.801 0.000 1.742 96 c CB -1.002 41.042 42.510 -0.777 0.000 2.017 96 c HN 0.640 nan 8.230 nan 0.000 0.481 97 E N -0.201 119.906 120.200 -0.155 0.000 2.150 97 E HA -0.135 4.210 4.350 -0.009 0.000 0.193 97 E C 2.295 178.890 176.600 -0.008 0.000 0.985 97 E CA 1.379 57.741 56.400 -0.064 0.000 0.814 97 E CB -0.650 29.024 29.700 -0.044 0.000 0.752 97 E HN 0.775 nan 8.360 nan 0.000 0.466 98 c N 1.407 120.028 118.600 0.036 0.000 2.413 98 c HA -0.149 4.416 4.570 -0.009 0.000 0.277 98 c C 2.282 176.522 174.090 0.250 0.000 1.228 98 c CA 0.837 57.252 56.329 0.143 0.000 1.731 98 c CB -0.797 41.832 42.510 0.197 0.000 2.042 98 c HN 0.404 nan 8.230 nan 0.000 0.468 99 D N 0.356 120.905 120.400 0.249 0.000 2.144 99 D HA -0.130 4.505 4.640 -0.009 0.000 0.199 99 D C 2.162 178.420 176.300 -0.071 0.000 0.984 99 D CA 1.099 55.188 54.000 0.149 0.000 0.834 99 D CB -0.492 40.446 40.800 0.230 0.000 0.955 99 D HN 0.567 nan 8.370 nan 0.000 0.465 100 K N 0.647 121.006 120.400 -0.069 0.000 2.097 100 K HA -0.050 4.265 4.320 -0.009 0.000 0.205 100 K C 1.975 178.528 176.600 -0.079 0.000 1.050 100 K CA 1.148 57.376 56.287 -0.098 0.000 0.938 100 K CB 0.001 32.456 32.500 -0.074 0.000 0.718 100 K HN 0.018 nan 8.250 nan 0.000 0.442 101 A N 0.902 123.694 122.820 -0.046 0.000 1.902 101 A HA -0.117 4.198 4.320 -0.009 0.000 0.217 101 A C 2.218 179.754 177.584 -0.080 0.000 1.181 101 A CA 1.592 53.606 52.037 -0.038 0.000 0.623 101 A CB -0.744 18.256 19.000 0.001 0.000 0.818 101 A HN 0.246 nan 8.150 nan 0.000 0.443 102 V N -0.349 119.482 119.914 -0.138 0.000 2.453 102 V HA -0.088 4.027 4.120 -0.009 0.000 0.247 102 V C 2.764 178.692 176.094 -0.277 0.000 1.048 102 V CA 2.071 64.216 62.300 -0.258 0.000 1.049 102 V CB -0.604 30.892 31.823 -0.545 0.000 0.672 102 V HN 0.586 nan 8.190 nan 0.000 0.457 103 A N -0.171 122.499 122.820 -0.251 0.000 1.933 103 A HA -0.142 4.173 4.320 -0.009 0.000 0.218 103 A C 2.106 179.606 177.584 -0.140 0.000 1.175 103 A CA 2.061 53.968 52.037 -0.217 0.000 0.628 103 A CB -0.572 18.329 19.000 -0.165 0.000 0.814 103 A HN 0.580 nan 8.150 nan 0.000 0.444 104 I N -1.115 119.399 120.570 -0.095 0.000 2.252 104 I HA -0.277 3.888 4.170 -0.009 0.000 0.245 104 I C 2.672 178.750 176.117 -0.065 0.000 1.102 104 I CA 1.089 62.358 61.300 -0.053 0.000 1.385 104 I CB -0.359 37.618 38.000 -0.038 0.000 1.064 104 I HN 0.547 nan 8.210 nan 0.000 0.414 105 c N 1.200 119.747 118.600 -0.088 0.000 2.413 105 c HA -0.163 4.401 4.570 -0.009 0.000 0.277 105 c C 2.773 176.807 174.090 -0.094 0.000 1.228 105 c CA 0.953 57.233 56.329 -0.081 0.000 1.731 105 c CB -1.002 41.456 42.510 -0.088 0.000 2.042 105 c HN 0.400 nan 8.230 nan 0.000 0.468 106 L N 0.592 121.715 121.223 -0.167 0.000 2.042 106 L HA -0.165 4.170 4.340 -0.009 0.000 0.210 106 L C 2.951 179.778 176.870 -0.071 0.000 1.076 106 L CA 2.040 56.763 54.840 -0.194 0.000 0.749 106 L CB -0.909 40.855 42.059 -0.491 0.000 0.893 106 L HN 0.422 nan 8.230 nan 0.000 0.432 107 R N 0.656 121.118 120.500 -0.063 0.000 2.091 107 R HA -0.206 4.129 4.340 -0.009 0.000 0.238 107 R C 2.060 178.362 176.300 0.002 0.000 1.136 107 R CA 1.813 57.906 56.100 -0.012 0.000 0.959 107 R CB -0.158 30.140 30.300 -0.003 0.000 0.856 107 R HN 0.421 nan 8.270 nan 0.000 0.437 108 E N -0.304 119.891 120.200 -0.009 0.000 2.204 108 E HA -0.092 4.253 4.350 -0.009 0.000 0.194 108 E C 0.787 177.395 176.600 0.012 0.000 0.989 108 E CA 0.701 57.101 56.400 -0.001 0.000 0.824 108 E CB 0.105 29.799 29.700 -0.011 0.000 0.756 108 E HN 0.417 nan 8.360 nan 0.000 0.477 109 N N 0.306 119.017 118.700 0.017 0.000 2.235 109 N HA 0.078 4.813 4.740 -0.009 0.000 0.209 109 N C 1.264 176.830 175.510 0.093 0.000 1.122 109 N CA 0.022 53.099 53.050 0.045 0.000 0.845 109 N CB 0.574 39.082 38.487 0.034 0.000 1.004 109 N HN 0.166 nan 8.380 nan 0.000 0.499 110 L N 1.195 122.468 121.223 0.084 0.000 2.191 110 L HA -0.187 4.148 4.340 -0.009 0.000 0.212 110 L C 1.959 178.899 176.870 0.116 0.000 1.103 110 L CA 1.134 56.038 54.840 0.108 0.000 0.769 110 L CB -0.222 41.862 42.059 0.042 0.000 0.908 110 L HN 0.163 nan 8.230 nan 0.000 0.438 111 D N -1.340 119.109 120.400 0.082 0.000 2.309 111 D HA -0.176 4.459 4.640 -0.009 0.000 0.212 111 D C 1.488 177.843 176.300 0.092 0.000 0.968 111 D CA 1.663 55.706 54.000 0.072 0.000 0.882 111 D CB -0.358 40.470 40.800 0.047 0.000 0.918 111 D HN 0.394 nan 8.370 nan 0.000 0.503 112 T N -4.396 110.230 114.554 0.120 0.000 3.084 112 T HA 0.094 4.439 4.350 -0.009 0.000 0.270 112 T C 0.325 175.136 174.700 0.184 0.000 1.008 112 T CA -0.857 61.317 62.100 0.124 0.000 0.900 112 T CB -0.965 67.962 68.868 0.099 0.000 1.084 112 T HN 0.100 nan 8.240 nan 0.000 0.538 113 Y N 3.252 123.609 120.300 0.096 0.000 2.810 113 Y HA 0.304 4.848 4.550 -0.009 0.000 0.332 113 Y C 0.039 176.030 175.900 0.153 0.000 1.243 113 Y CA -0.138 58.047 58.100 0.142 0.000 1.537 113 Y CB 0.267 38.760 38.460 0.056 0.000 1.265 113 Y HN 0.157 nan 8.280 nan 0.000 0.572 114 N N 5.873 124.437 118.700 -0.227 0.000 2.443 114 N HA 0.156 4.891 4.740 -0.009 0.000 0.269 114 N C 0.214 175.477 175.510 -0.411 0.000 0.985 114 N CA -0.449 52.446 53.050 -0.260 0.000 0.921 114 N CB 1.283 39.516 38.487 -0.424 0.000 1.195 114 N HN 0.744 nan 8.380 nan 0.000 0.492 115 K N 1.848 122.186 120.400 -0.104 0.000 2.281 115 K HA -0.161 4.154 4.320 -0.009 0.000 0.203 115 K C 1.535 178.029 176.600 -0.177 0.000 1.046 115 K CA 0.857 57.139 56.287 -0.008 0.000 0.938 115 K CB 0.260 32.799 32.500 0.066 0.000 0.737 115 K HN 0.579 nan 8.250 nan 0.000 0.458 116 K N 0.242 120.450 120.400 -0.319 0.000 2.211 116 K HA -0.158 4.157 4.320 -0.009 0.000 0.203 116 K C 0.952 177.326 176.600 -0.376 0.000 1.050 116 K CA 1.311 57.389 56.287 -0.348 0.000 0.945 116 K CB -0.071 32.166 32.500 -0.437 0.000 0.732 116 K HN 0.087 nan 8.250 nan 0.000 0.451 117 Y N 1.315 121.329 120.300 -0.477 0.000 2.490 117 Y HA 0.185 4.730 4.550 -0.008 0.000 0.281 117 Y C 2.315 177.733 175.900 -0.803 0.000 1.174 117 Y CA -0.312 57.343 58.100 -0.742 0.000 1.295 117 Y CB -0.286 37.394 38.460 -1.301 0.000 1.062 117 Y HN 0.116 nan 8.280 nan 0.000 0.522 118 R N -0.159 120.083 120.500 -0.429 0.000 2.073 118 R HA -0.154 4.181 4.340 -0.009 0.000 0.234 118 R C -0.321 175.699 176.300 -0.466 0.000 1.134 118 R CA 1.437 57.320 56.100 -0.361 0.000 0.952 118 R CB -0.198 29.858 30.300 -0.407 0.000 0.850 118 R HN 0.173 nan 8.270 nan 0.000 0.433 119 Y N 0.953 121.194 120.300 -0.099 0.000 2.902 119 Y HA 0.243 4.787 4.550 -0.009 0.000 0.353 119 Y C -0.580 175.180 175.900 -0.233 0.000 1.116 119 Y CA -1.301 56.664 58.100 -0.226 0.000 1.222 119 Y CB 0.431 38.813 38.460 -0.129 0.000 1.302 119 Y HN 0.025 nan 8.280 nan 0.000 0.590 120 N N 1.161 119.795 118.700 -0.110 0.000 2.968 120 N HA 0.012 4.747 4.740 -0.009 0.000 0.271 120 N C 0.395 175.879 175.510 -0.044 0.000 1.174 120 N CA 0.091 53.116 53.050 -0.041 0.000 1.096 120 N CB -0.178 38.272 38.487 -0.061 0.000 1.403 120 N HN 0.415 nan 8.380 nan 0.000 0.522 121 Y N 0.668 121.017 120.300 0.082 0.000 2.384 121 Y HA -0.103 4.442 4.550 -0.008 0.000 0.289 121 Y C 1.302 177.227 175.900 0.042 0.000 1.152 121 Y CA 0.390 58.527 58.100 0.063 0.000 1.258 121 Y CB 0.230 38.720 38.460 0.050 0.000 0.979 121 Y HN 0.383 nan 8.280 nan 0.000 0.549 122 L N 0.897 122.223 121.223 0.171 0.000 2.693 122 L HA 0.002 4.337 4.340 -0.009 0.000 0.242 122 L C 0.919 177.824 176.870 0.058 0.000 1.157 122 L CA 0.197 55.097 54.840 0.100 0.000 0.929 122 L CB -1.619 40.488 42.059 0.080 0.000 1.103 122 L HN 0.061 nan 8.230 nan 0.000 0.430 126 A N -0.493 122.344 122.820 0.028 0.000 2.337 126 A HA 0.357 4.672 4.320 -0.009 0.000 0.227 126 A C 0.767 178.359 177.584 0.014 0.000 1.259 126 A CA 0.080 52.130 52.037 0.022 0.000 0.870 126 A CB -0.571 18.443 19.000 0.025 0.000 0.927 126 A HN 0.358 nan 8.150 nan 0.000 0.497 127 c N 1.537 120.144 118.600 0.011 0.000 2.644 127 c HA 0.239 4.804 4.570 -0.009 0.000 0.417 127 c C 0.962 175.058 174.090 0.010 0.000 1.304 127 c CA -0.695 55.636 56.329 0.003 0.000 2.035 127 c CB 0.032 42.545 42.510 0.004 0.000 2.673 127 c HN 0.431 nan 8.230 nan 0.000 0.602 128 K N 2.881 123.285 120.400 0.007 0.000 2.436 128 K HA 0.020 4.335 4.320 -0.009 0.000 0.275 128 K C 0.449 177.065 176.600 0.026 0.000 0.999 128 K CA 0.327 56.622 56.287 0.013 0.000 0.980 128 K CB 0.437 32.943 32.500 0.008 0.000 0.919 128 K HN 0.697 nan 8.250 nan 0.000 0.484 129 K N 1.961 122.376 120.400 0.025 0.000 2.485 129 K HA -0.011 4.304 4.320 -0.009 0.000 0.277 129 K C -0.490 176.141 176.600 0.053 0.000 0.990 129 K CA 0.001 56.306 56.287 0.030 0.000 0.994 129 K CB 0.489 33.001 32.500 0.020 0.000 0.906 129 K HN 0.596 nan 8.250 nan 0.000 0.488 130 A N 4.338 127.192 122.820 0.057 0.000 2.407 130 A HA 0.107 4.422 4.320 -0.009 0.000 0.248 130 A C -0.256 177.383 177.584 0.091 0.000 1.082 130 A CA -0.396 51.709 52.037 0.113 0.000 0.785 130 A CB 0.240 19.240 19.000 0.000 0.000 1.020 130 A HN 0.862 nan 8.150 nan 0.000 0.489 131 D N 1.490 121.989 120.400 0.164 0.000 2.360 131 D HA 0.336 4.970 4.640 -0.009 0.000 0.242 131 D C -2.159 174.184 176.300 0.072 0.000 1.184 131 D CA -0.526 53.541 54.000 0.112 0.000 0.930 131 D CB 0.061 40.938 40.800 0.128 0.000 1.161 131 D HN 0.280 nan 8.370 nan 0.000 0.447 132 P HA 0.052 nan 4.420 nan 0.000 0.269 132 P C -0.018 177.292 177.300 0.016 0.000 1.215 132 P CA -0.332 62.770 63.100 0.004 0.000 0.780 132 P CB 0.494 32.199 31.700 0.008 0.000 0.898 133 c N 0.000 118.582 118.600 -0.030 0.000 2.653 133 c HA 0.000 4.565 4.570 -0.009 0.000 0.325 133 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 133 c CB 0.000 42.471 42.510 -0.066 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568