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 3hzd_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA 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 0.000 174.652 174.600 0.087 0.000 1.055 1 S CA 0.000 58.231 58.200 0.052 0.000 1.107 1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 2 L N 0.658 121.955 121.223 0.123 0.000 2.265 2 L HA 0.022 4.362 4.340 0.000 0.000 0.215 2 L C 2.268 179.211 176.870 0.122 0.000 1.117 2 L CA 1.678 56.600 54.840 0.136 0.000 0.782 2 L CB -0.680 41.461 42.059 0.137 0.000 0.914 2 L HN 0.729 nan 8.230 nan 0.000 0.441 3 F N 1.623 121.571 119.950 -0.003 0.000 2.102 3 F HA -0.198 4.329 4.527 0.000 0.000 0.298 3 F C 2.264 178.052 175.800 -0.019 0.000 1.105 3 F CA 1.802 59.792 58.000 -0.017 0.000 1.239 3 F CB -0.101 38.877 39.000 -0.036 0.000 0.991 3 F HN -0.018 nan 8.300 nan 0.000 0.474 4 E N 0.481 120.448 120.200 -0.388 0.000 2.047 4 E HA -0.157 4.193 4.350 0.000 0.000 0.191 4 E C 2.035 178.485 176.600 -0.250 0.000 0.987 4 E CA 1.270 57.417 56.400 -0.422 0.000 0.799 4 E CB -0.849 28.487 29.700 -0.607 0.000 0.752 4 E HN 0.390 nan 8.360 nan 0.000 0.449 5 L N 0.621 121.796 121.223 -0.081 0.000 1.990 5 L HA -0.133 4.207 4.340 0.000 0.000 0.213 5 L C 2.093 178.905 176.870 -0.097 0.000 1.072 5 L CA 2.522 57.350 54.840 -0.019 0.000 0.755 5 L CB -1.126 41.004 42.059 0.119 0.000 0.889 5 L HN 0.213 nan 8.230 nan 0.000 0.432 6 G N -1.162 107.588 108.800 -0.084 0.000 2.408 6 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 6 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 6 G C 1.721 176.539 174.900 -0.135 0.000 1.150 6 G CA 0.541 45.600 45.100 -0.067 0.000 0.776 6 G HN 0.266 nan 8.290 nan 0.000 0.542 7 K N 0.068 120.318 120.400 -0.250 0.000 2.009 7 K HA 0.010 4.330 4.320 0.000 0.000 0.210 7 K C 2.652 179.124 176.600 -0.213 0.000 1.049 7 K CA 1.137 57.266 56.287 -0.263 0.000 0.929 7 K CB -0.433 31.826 32.500 -0.401 0.000 0.714 7 K HN 0.327 nan 8.250 nan 0.000 0.440 8 M N 0.213 119.689 119.600 -0.206 0.000 2.106 8 M HA -0.215 4.265 4.480 0.000 0.000 0.259 8 M C 2.260 178.445 176.300 -0.191 0.000 1.068 8 M CA 1.573 56.742 55.300 -0.218 0.000 1.100 8 M CB -0.399 32.044 32.600 -0.260 0.000 1.351 8 M HN 0.095 nan 8.290 nan 0.000 0.404 9 I N -0.116 120.352 120.570 -0.171 0.000 2.179 9 I HA -0.297 3.873 4.170 0.000 0.000 0.242 9 I C 2.408 178.461 176.117 -0.106 0.000 1.088 9 I CA 0.887 62.095 61.300 -0.152 0.000 1.357 9 I CB -0.400 37.517 38.000 -0.138 0.000 1.051 9 I HN 0.268 nan 8.210 nan 0.000 0.409 10 L N 0.722 121.878 121.223 -0.113 0.000 2.012 10 L HA -0.262 4.078 4.340 0.000 0.000 0.210 10 L C 2.472 179.233 176.870 -0.182 0.000 1.073 10 L CA 1.924 56.698 54.840 -0.110 0.000 0.748 10 L CB -0.770 41.224 42.059 -0.109 0.000 0.891 10 L HN 0.248 nan 8.230 nan 0.000 0.431 11 Q N -0.978 118.623 119.800 -0.331 0.000 2.084 11 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 11 Q C 2.107 177.945 176.000 -0.269 0.000 0.978 11 Q CA 1.602 57.041 55.803 -0.606 0.000 0.844 11 Q CB -0.109 27.815 28.738 -1.357 0.000 0.898 11 Q HN 0.537 nan 8.270 nan 0.000 0.426 12 E N 0.309 120.441 120.200 -0.114 0.000 2.051 12 E HA -0.054 4.296 4.350 0.000 0.000 0.189 12 E C 1.310 177.930 176.600 0.034 0.000 0.979 12 E CA 1.203 57.643 56.400 0.067 0.000 0.803 12 E CB -0.088 29.633 29.700 0.035 0.000 0.761 12 E HN 0.407 nan 8.360 nan 0.000 0.451 16 K N 0.719 121.107 120.400 -0.020 0.000 2.208 16 K HA 0.319 4.639 4.320 0.000 0.000 0.247 16 K C -0.477 176.114 176.600 -0.014 0.000 0.953 16 K CA -1.002 55.255 56.287 -0.049 0.000 0.837 16 K CB 1.889 34.318 32.500 -0.118 0.000 1.131 16 K HN 0.144 nan 8.250 nan 0.000 0.431 17 N N 2.605 121.286 118.700 -0.032 0.000 2.414 17 N HA -0.033 4.707 4.740 0.000 0.000 0.268 17 N C -1.835 173.694 175.510 0.033 0.000 1.286 17 N CA -0.815 52.236 53.050 0.002 0.000 0.896 17 N CB 0.718 39.207 38.487 0.004 0.000 1.093 17 N HN 0.191 nan 8.380 nan 0.000 0.480 18 P HA -0.180 nan 4.420 nan 0.000 0.215 18 P C 0.629 178.018 177.300 0.149 0.000 1.157 18 P CA 1.409 64.612 63.100 0.172 0.000 0.868 18 P CB 0.095 31.857 31.700 0.103 0.000 0.788 19 A N -0.389 122.496 122.820 0.108 0.000 1.877 19 A HA -0.224 4.096 4.320 0.000 0.000 0.216 19 A C 2.293 179.948 177.584 0.118 0.000 1.186 19 A CA 2.006 54.116 52.037 0.122 0.000 0.620 19 A CB -1.248 17.822 19.000 0.116 0.000 0.822 19 A HN 0.079 nan 8.150 nan 0.000 0.443 20 K N -0.519 119.935 120.400 0.090 0.000 2.009 20 K HA -0.115 4.205 4.320 0.000 0.000 0.210 20 K C 2.325 178.881 176.600 -0.073 0.000 1.049 20 K CA 1.808 58.142 56.287 0.079 0.000 0.929 20 K CB -0.223 32.318 32.500 0.068 0.000 0.714 20 K HN 0.404 nan 8.250 nan 0.000 0.440 21 S N -1.249 114.354 115.700 -0.161 0.000 2.414 21 S HA -0.019 4.451 4.470 0.000 0.000 0.227 21 S C 0.868 175.205 174.600 -0.438 0.000 1.022 21 S CA 0.840 58.782 58.200 -0.430 0.000 0.958 21 S CB 0.046 62.724 63.200 -0.869 0.000 0.797 21 S HN 0.382 nan 8.310 nan 0.000 0.493 22 Y N -1.116 119.249 120.300 0.109 0.000 2.590 22 Y HA 0.290 4.841 4.550 0.000 0.000 0.263 22 Y C 2.166 178.125 175.900 0.098 0.000 1.069 22 Y CA -0.224 57.940 58.100 0.105 0.000 1.242 22 Y CB -0.123 38.343 38.460 0.010 0.000 1.357 22 Y HN 0.240 nan 8.280 nan 0.000 0.556 23 G N 0.696 109.620 108.800 0.206 0.000 2.462 23 G HA2 -0.076 3.884 3.960 0.000 0.000 0.220 23 G HA3 -0.076 3.884 3.960 0.000 0.000 0.220 23 G C 1.215 176.221 174.900 0.177 0.000 1.121 23 G CA 1.189 46.397 45.100 0.180 0.000 0.758 23 G HN 0.365 nan 8.290 nan 0.000 0.559 24 A N -1.521 121.391 122.820 0.153 0.000 2.630 24 A HA 0.492 4.812 4.320 0.000 0.000 0.287 24 A C -0.133 177.533 177.584 0.137 0.000 1.040 24 A CA -0.645 51.486 52.037 0.157 0.000 0.971 24 A CB -0.069 19.063 19.000 0.221 0.000 1.241 24 A HN 0.212 nan 8.150 nan 0.000 0.558 25 Y N 1.547 121.864 120.300 0.028 0.000 2.620 25 Y HA 0.348 4.898 4.550 0.000 0.000 0.330 25 Y C 1.267 177.168 175.900 0.001 0.000 1.186 25 Y CA 1.508 59.609 58.100 0.001 0.000 1.467 25 Y CB 0.101 38.590 38.460 0.049 0.000 1.262 25 Y HN 0.936 nan 8.280 nan 0.000 0.550 26 G N 3.384 111.962 108.800 -0.370 0.000 2.601 26 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 26 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 26 G C 0.603 175.420 174.900 -0.138 0.000 1.289 26 G CA -0.192 44.613 45.100 -0.491 0.000 0.920 26 G HN 0.900 nan 8.290 nan 0.000 0.571 27 c N 0.613 119.133 118.600 -0.133 0.000 2.697 27 c HA 0.298 4.868 4.570 0.000 0.000 0.267 27 c C 1.981 176.124 174.090 0.088 0.000 1.278 27 c CA 0.710 57.059 56.329 0.033 0.000 1.708 27 c CB -1.191 41.319 42.510 -0.001 0.000 1.860 27 c HN 0.607 nan 8.230 nan 0.000 0.589 28 N N -1.062 117.702 118.700 0.107 0.000 2.211 28 N HA 0.078 4.818 4.740 0.000 0.000 0.216 28 N C -0.327 175.260 175.510 0.127 0.000 1.240 28 N CA 0.152 53.278 53.050 0.126 0.000 0.895 28 N CB 0.425 39.010 38.487 0.163 0.000 1.102 28 N HN 0.335 nan 8.380 nan 0.000 0.498 29 c N 2.193 120.891 118.600 0.162 0.000 2.373 29 c HA 0.688 5.258 4.570 0.000 0.000 0.354 29 c C 1.398 175.588 174.090 0.167 0.000 1.249 29 c CA -0.054 56.378 56.329 0.170 0.000 1.784 29 c CB -0.339 42.325 42.510 0.257 0.000 2.408 29 c HN 0.682 nan 8.230 nan 0.000 0.542 30 G N 2.528 111.417 108.800 0.148 0.000 2.475 30 G HA2 -0.119 3.841 3.960 0.000 0.000 0.223 30 G HA3 -0.119 3.841 3.960 0.000 0.000 0.223 30 G C 0.459 175.434 174.900 0.125 0.000 1.201 30 G CA 0.308 45.495 45.100 0.144 0.000 0.962 30 G HN 1.561 nan 8.290 nan 0.000 0.586 31 V N -0.787 119.197 119.914 0.116 0.000 3.623 31 V HA 0.486 4.606 4.120 0.000 0.000 0.271 31 V C 1.809 177.953 176.094 0.082 0.000 1.248 31 V CA 1.483 63.840 62.300 0.097 0.000 1.156 31 V CB 0.052 31.928 31.823 0.089 0.000 0.870 31 V HN 0.667 nan 8.190 nan 0.000 0.453 32 L N 1.862 123.136 121.223 0.086 0.000 2.783 32 L HA 0.481 4.821 4.340 0.000 0.000 0.236 32 L C 1.363 178.270 176.870 0.061 0.000 1.225 32 L CA 0.942 55.825 54.840 0.071 0.000 1.026 32 L CB -0.901 41.204 42.059 0.076 0.000 1.314 32 L HN 0.709 nan 8.230 nan 0.000 0.489 33 G N 1.437 110.271 108.800 0.057 0.000 2.569 33 G HA2 -0.316 3.644 3.960 0.000 0.000 0.259 33 G HA3 -0.316 3.644 3.960 0.000 0.000 0.259 33 G C 0.023 174.950 174.900 0.044 0.000 1.263 33 G CA -0.328 44.796 45.100 0.040 0.000 0.928 33 G HN 0.430 nan 8.290 nan 0.000 0.572 34 R N 0.064 120.582 120.500 0.031 0.000 2.486 34 R HA 0.608 4.948 4.340 0.000 0.000 0.286 34 R C 0.696 177.058 176.300 0.103 0.000 0.999 34 R CA 0.199 56.339 56.100 0.067 0.000 0.993 34 R CB 1.424 31.728 30.300 0.006 0.000 1.084 34 R HN 1.020 nan 8.270 nan 0.000 0.487 35 G N 0.740 109.622 108.800 0.137 0.000 2.949 35 G HA2 0.325 4.285 3.960 0.000 0.000 0.285 35 G HA3 0.325 4.285 3.960 0.000 0.000 0.285 35 G C -1.374 173.595 174.900 0.115 0.000 1.395 35 G CA -0.757 44.407 45.100 0.106 0.000 0.901 35 G HN 0.333 nan 8.290 nan 0.000 0.519 36 K N 0.928 121.355 120.400 0.045 0.000 2.447 36 K HA 0.314 4.634 4.320 0.000 0.000 0.281 36 K C -2.301 174.259 176.600 -0.067 0.000 1.031 36 K CA -1.180 55.092 56.287 -0.025 0.000 1.019 36 K CB 0.406 32.886 32.500 -0.034 0.000 0.918 36 K HN 0.036 nan 8.250 nan 0.000 0.476 37 P HA -0.023 nan 4.420 nan 0.000 0.264 37 P C -0.252 176.962 177.300 -0.142 0.000 1.193 37 P CA -0.034 62.998 63.100 -0.113 0.000 0.763 37 P CB 0.655 32.263 31.700 -0.155 0.000 0.810 38 K N 2.034 122.300 120.400 -0.224 0.000 2.155 38 K HA -0.012 4.308 4.320 0.000 0.000 0.203 38 K C 0.690 177.259 176.600 -0.052 0.000 1.052 38 K CA 1.448 57.548 56.287 -0.312 0.000 0.948 38 K CB -0.353 31.561 32.500 -0.977 0.000 0.728 38 K HN 0.658 nan 8.250 nan 0.000 0.448 39 D N -3.009 117.411 120.400 0.033 0.000 2.992 39 D HA 0.199 4.839 4.640 0.000 0.000 0.349 39 D C 0.495 176.841 176.300 0.076 0.000 1.393 39 D CA -0.030 54.038 54.000 0.114 0.000 0.887 39 D CB 0.026 40.986 40.800 0.265 0.000 1.447 39 D HN -0.162 nan 8.370 nan 0.000 0.524 40 A N -0.245 122.617 122.820 0.069 0.000 1.898 40 A HA -0.018 4.302 4.320 0.000 0.000 0.216 40 A C 1.979 179.574 177.584 0.018 0.000 1.181 40 A CA 2.506 54.561 52.037 0.030 0.000 0.620 40 A CB -1.277 17.738 19.000 0.024 0.000 0.819 40 A HN 0.591 nan 8.150 nan 0.000 0.442 41 T N -0.046 114.521 114.554 0.022 0.000 2.652 41 T HA -0.175 4.175 4.350 0.000 0.000 0.267 41 T C 1.762 176.431 174.700 -0.052 0.000 1.039 41 T CA 1.831 63.880 62.100 -0.085 0.000 1.153 41 T CB -0.417 68.275 68.868 -0.294 0.000 0.863 41 T HN 0.579 nan 8.240 nan 0.000 0.428 42 D N 0.528 120.993 120.400 0.108 0.000 2.144 42 D HA -0.061 4.579 4.640 0.000 0.000 0.199 42 D C 2.285 178.636 176.300 0.085 0.000 0.984 42 D CA 0.875 54.968 54.000 0.156 0.000 0.834 42 D CB -0.182 40.707 40.800 0.147 0.000 0.955 42 D HN 0.191 nan 8.370 nan 0.000 0.465 43 R N -0.372 120.154 120.500 0.043 0.000 2.115 43 R HA -0.074 4.266 4.340 0.000 0.000 0.230 43 R C 2.273 178.616 176.300 0.072 0.000 1.111 43 R CA 0.994 57.114 56.100 0.034 0.000 0.976 43 R CB -0.415 29.864 30.300 -0.035 0.000 0.870 43 R HN 0.291 nan 8.270 nan 0.000 0.445 44 c N -0.250 118.358 118.600 0.013 0.000 2.398 44 c HA -0.207 4.363 4.570 0.000 0.000 0.276 44 c C 2.873 176.959 174.090 -0.006 0.000 1.222 44 c CA 0.581 56.895 56.329 -0.026 0.000 1.746 44 c CB -1.183 41.256 42.510 -0.118 0.000 2.039 44 c HN 0.627 nan 8.230 nan 0.000 0.470 45 c N -1.065 117.539 118.600 0.007 0.000 2.450 45 c HA -0.085 4.485 4.570 0.000 0.000 0.279 45 c C 2.539 176.685 174.090 0.093 0.000 1.335 45 c CA 0.839 57.186 56.329 0.031 0.000 1.749 45 c CB -1.608 40.935 42.510 0.056 0.000 1.963 45 c HN 0.713 nan 8.230 nan 0.000 0.501 46 Y N 1.696 121.994 120.300 -0.002 0.000 2.128 46 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 46 Y C 2.360 178.251 175.900 -0.015 0.000 1.154 46 Y CA 1.947 60.044 58.100 -0.006 0.000 1.149 46 Y CB -0.520 37.935 38.460 -0.007 0.000 0.976 46 Y HN 0.110 nan 8.280 nan 0.000 0.505 47 V N 0.508 120.551 119.914 0.214 0.000 2.343 47 V HA -0.340 3.780 4.120 0.000 0.000 0.247 47 V C 2.482 178.563 176.094 -0.021 0.000 1.051 47 V CA 2.362 64.721 62.300 0.100 0.000 1.036 47 V CB -0.982 30.909 31.823 0.114 0.000 0.654 47 V HN 0.617 nan 8.190 nan 0.000 0.451 48 H N 0.615 119.587 119.070 -0.164 0.000 2.319 48 H HA -0.171 4.385 4.556 0.000 0.000 0.299 48 H C 2.404 177.470 175.328 -0.437 0.000 1.092 48 H CA 1.906 57.764 56.048 -0.317 0.000 1.302 48 H CB 0.203 29.756 29.762 -0.349 0.000 1.373 48 H HN 0.376 nan 8.280 nan 0.000 0.497 49 K N -0.037 120.166 120.400 -0.328 0.000 2.057 49 K HA -0.122 4.198 4.320 0.000 0.000 0.207 49 K C 2.535 178.984 176.600 -0.252 0.000 1.049 49 K CA 1.288 57.371 56.287 -0.339 0.000 0.931 49 K CB -0.143 32.234 32.500 -0.205 0.000 0.714 49 K HN 0.343 nan 8.250 nan 0.000 0.440 50 c N 0.497 118.928 118.600 -0.282 0.000 2.425 50 c HA -0.149 4.421 4.570 0.000 0.000 0.277 50 c C 3.040 177.064 174.090 -0.110 0.000 1.280 50 c CA 0.171 56.375 56.329 -0.208 0.000 1.744 50 c CB -0.962 41.409 42.510 -0.231 0.000 1.989 50 c HN 0.651 nan 8.230 nan 0.000 0.491 51 c N -0.149 118.381 118.600 -0.116 0.000 2.413 51 c HA -0.143 4.428 4.570 0.000 0.000 0.276 51 c C 2.621 176.732 174.090 0.036 0.000 1.248 51 c CA 0.968 57.267 56.329 -0.051 0.000 1.742 51 c CB -1.522 40.952 42.510 -0.061 0.000 2.017 51 c HN 0.657 nan 8.230 nan 0.000 0.481 52 Y N 1.421 121.604 120.300 -0.196 0.000 2.421 52 Y HA 0.085 4.635 4.550 0.000 0.000 0.292 52 Y C 1.834 177.664 175.900 -0.116 0.000 1.136 52 Y CA 0.696 58.688 58.100 -0.180 0.000 1.255 52 Y CB -0.746 37.573 38.460 -0.234 0.000 0.991 52 Y HN 0.477 nan 8.280 nan 0.000 0.552 58 L N 2.815 124.027 121.223 -0.017 0.000 2.331 58 L HA 0.287 4.627 4.340 0.000 0.000 0.278 58 L C 0.508 177.357 176.870 -0.036 0.000 1.106 58 L CA -0.008 54.811 54.840 -0.035 0.000 0.824 58 L CB 0.941 42.959 42.059 -0.068 0.000 1.142 58 L HN 0.065 nan 8.230 nan 0.000 0.443 59 T N -1.260 113.275 114.554 -0.031 0.000 2.893 59 T HA 0.550 4.900 4.350 0.000 0.000 0.324 59 T C 0.682 175.367 174.700 -0.025 0.000 1.082 59 T CA -0.086 61.999 62.100 -0.024 0.000 0.983 59 T CB 1.305 70.163 68.868 -0.017 0.000 1.005 59 T HN 0.970 nan 8.240 nan 0.000 0.475 60 G N 1.668 110.452 108.800 -0.027 0.000 2.130 60 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 60 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 60 G C 0.301 175.189 174.900 -0.021 0.000 0.999 60 G CA -0.008 45.080 45.100 -0.020 0.000 0.686 60 G HN 1.714 nan 8.290 nan 0.000 0.515 68 P HA -0.125 nan 4.420 nan 0.000 0.218 68 P C 0.742 177.969 177.300 -0.122 0.000 1.148 68 P CA 1.280 64.153 63.100 -0.377 0.000 0.822 68 P CB 0.391 31.421 31.700 -1.118 0.000 0.784 69 K N -0.579 119.778 120.400 -0.071 0.000 2.044 69 K HA -0.026 4.294 4.320 0.000 0.000 0.204 69 K C 2.040 178.658 176.600 0.030 0.000 1.049 69 K CA 1.293 57.590 56.287 0.018 0.000 0.945 69 K CB -0.179 32.334 32.500 0.022 0.000 0.724 69 K HN 0.031 nan 8.250 nan 0.000 0.440 70 K N 0.173 120.580 120.400 0.011 0.000 2.214 70 K HA 0.050 4.370 4.320 0.000 0.000 0.201 70 K C -0.374 176.242 176.600 0.026 0.000 1.049 70 K CA 0.223 56.522 56.287 0.019 0.000 0.978 70 K CB 0.364 32.870 32.500 0.010 0.000 0.842 70 K HN 0.036 nan 8.250 nan 0.000 0.474 71 D N 2.395 122.813 120.400 0.030 0.000 2.382 71 D HA 0.018 4.658 4.640 0.000 0.000 0.259 71 D C 0.105 176.452 176.300 0.079 0.000 1.224 71 D CA 0.369 54.404 54.000 0.057 0.000 0.894 71 D CB 0.561 41.400 40.800 0.065 0.000 1.127 71 D HN -0.105 nan 8.370 nan 0.000 0.487 72 R N 1.969 122.496 120.500 0.046 0.000 2.738 72 R HA 0.293 4.633 4.340 0.000 0.000 0.268 72 R C -0.133 176.216 176.300 0.080 0.000 1.062 72 R CA -0.121 55.975 56.100 -0.007 0.000 1.158 72 R CB 0.143 30.457 30.300 0.023 0.000 1.046 72 R HN 0.532 nan 8.270 nan 0.000 0.493 73 Y N -3.724 116.656 120.300 0.134 0.000 2.656 73 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 73 Y C -1.063 174.939 175.900 0.169 0.000 1.179 73 Y CA -1.250 56.924 58.100 0.122 0.000 1.050 73 Y CB 0.771 39.292 38.460 0.101 0.000 1.308 73 Y HN 0.352 nan 8.280 nan 0.000 0.456 74 S N 1.554 117.507 115.700 0.421 0.000 2.525 74 S HA 0.745 5.215 4.470 0.000 0.000 0.290 74 S C -1.446 173.418 174.600 0.441 0.000 1.152 74 S CA -0.626 57.749 58.200 0.291 0.000 1.072 74 S CB 0.801 64.098 63.200 0.161 0.000 1.027 74 S HN 0.847 nan 8.310 nan 0.000 0.500 75 Y N -0.889 119.538 120.300 0.211 0.000 2.656 75 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 75 Y C -0.895 175.096 175.900 0.151 0.000 1.179 75 Y CA -1.200 57.013 58.100 0.188 0.000 1.050 75 Y CB 0.592 39.202 38.460 0.250 0.000 1.308 75 Y HN 0.626 nan 8.280 nan 0.000 0.456 76 S N 1.513 117.261 115.700 0.080 0.000 2.568 76 S HA 0.489 4.959 4.470 0.000 0.000 0.293 76 S C -1.787 172.957 174.600 0.239 0.000 1.089 76 S CA -0.630 57.570 58.200 -0.000 0.000 0.945 76 S CB 2.052 65.280 63.200 0.047 0.000 1.077 76 S HN 1.097 nan 8.310 nan 0.000 0.485 77 W N 3.315 124.600 121.300 -0.026 0.000 2.296 77 W HA 0.484 5.144 4.660 0.000 0.000 0.316 77 W C -1.117 175.420 176.519 0.030 0.000 1.022 77 W CA -0.607 56.780 57.345 0.069 0.000 1.324 77 W CB 0.846 30.344 29.460 0.065 0.000 1.227 77 W HN 0.792 nan 8.180 nan 0.000 0.409 78 K N 6.117 126.427 120.400 -0.150 0.000 2.376 78 K HA 0.100 4.420 4.320 0.000 0.000 0.257 78 K C 0.060 176.469 176.600 -0.319 0.000 0.939 78 K CA -0.316 55.869 56.287 -0.171 0.000 0.809 78 K CB 0.889 33.345 32.500 -0.074 0.000 1.121 78 K HN 0.499 nan 8.250 nan 0.000 0.425 79 D N 4.475 124.710 120.400 -0.274 0.000 2.692 79 D HA -0.190 4.451 4.640 0.000 0.000 0.233 79 D C -0.810 175.191 176.300 -0.498 0.000 1.172 79 D CA 1.098 54.926 54.000 -0.286 0.000 0.636 79 D CB -0.388 40.303 40.800 -0.182 0.000 1.028 79 D HN 0.812 nan 8.370 nan 0.000 0.419 80 K N -1.506 118.323 120.400 -0.952 0.000 3.096 80 K HA -0.197 4.123 4.320 0.000 0.000 0.266 80 K C -0.489 175.294 176.600 -1.362 0.000 1.043 80 K CA 1.057 56.449 56.287 -1.491 0.000 0.758 80 K CB -1.556 30.669 32.500 -0.458 0.000 1.260 80 K HN 0.298 nan 8.250 nan 0.000 0.481 81 T N 0.716 114.544 114.554 -1.210 0.000 2.971 81 T HA 0.385 4.735 4.350 0.000 0.000 0.304 81 T C -0.144 174.431 174.700 -0.209 0.000 1.038 81 T CA -0.868 60.912 62.100 -0.533 0.000 1.007 81 T CB 1.584 70.291 68.868 -0.268 0.000 1.055 81 T HN 0.037 nan 8.240 nan 0.000 0.451 82 I N 3.468 124.099 120.570 0.103 0.000 2.471 82 I HA 0.277 4.447 4.170 0.000 0.000 0.286 82 I C -0.060 176.176 176.117 0.198 0.000 1.079 82 I CA -0.258 61.245 61.300 0.338 0.000 1.398 82 I CB 0.605 38.752 38.000 0.245 0.000 1.403 82 I HN 0.338 nan 8.210 nan 0.000 0.530 83 V N 6.518 126.597 119.914 0.275 0.000 2.443 83 V HA 0.246 4.366 4.120 0.000 0.000 0.293 83 V C -0.013 176.218 176.094 0.229 0.000 1.021 83 V CA -0.701 61.701 62.300 0.169 0.000 0.848 83 V CB 1.689 33.574 31.823 0.104 0.000 0.998 83 V HN 0.794 nan 8.190 nan 0.000 0.424 84 c N 3.894 122.585 118.600 0.152 0.000 2.637 84 c HA 0.524 5.095 4.570 0.000 0.000 0.418 84 c C 1.390 175.554 174.090 0.124 0.000 1.319 84 c CA 0.287 56.703 56.329 0.145 0.000 1.949 84 c CB 0.040 42.561 42.510 0.019 0.000 2.639 84 c HN 1.107 nan 8.230 nan 0.000 0.594 85 G N 2.507 111.400 108.800 0.156 0.000 4.637 85 G HA2 0.355 4.315 3.960 0.000 0.000 0.294 85 G HA3 0.355 4.315 3.960 0.000 0.000 0.294 85 G C -0.400 174.558 174.900 0.097 0.000 1.215 85 G CA 0.019 45.186 45.100 0.111 0.000 0.943 85 G HN 0.708 nan 8.290 nan 0.000 0.572 86 E N -0.020 120.226 120.200 0.077 0.000 2.204 86 E HA 0.367 4.717 4.350 0.000 0.000 0.276 86 E C 0.922 177.547 176.600 0.041 0.000 0.974 86 E CA -0.653 55.789 56.400 0.070 0.000 0.815 86 E CB 0.991 30.730 29.700 0.064 0.000 1.119 86 E HN 0.006 nan 8.360 nan 0.000 0.393 87 N N 1.791 120.516 118.700 0.041 0.000 2.300 87 N HA -0.095 4.646 4.740 0.000 0.000 0.179 87 N C 0.447 175.969 175.510 0.021 0.000 1.016 87 N CA 0.389 53.455 53.050 0.027 0.000 0.876 87 N CB -0.138 38.365 38.487 0.027 0.000 0.979 87 N HN 0.502 nan 8.380 nan 0.000 0.432 91 c N 0.308 118.895 118.600 -0.021 0.000 2.429 91 c HA -0.001 4.569 4.570 0.000 0.000 0.277 91 c C 2.282 176.341 174.090 -0.051 0.000 1.262 91 c CA 0.915 57.225 56.329 -0.033 0.000 1.733 91 c CB -1.227 41.267 42.510 -0.027 0.000 2.010 91 c HN 0.255 nan 8.230 nan 0.000 0.483 92 L N 0.697 121.902 121.223 -0.030 0.000 2.240 92 L HA -0.038 4.302 4.340 0.000 0.000 0.211 92 L C 2.566 179.343 176.870 -0.155 0.000 1.106 92 L CA 1.228 56.045 54.840 -0.038 0.000 0.793 92 L CB -0.588 41.516 42.059 0.074 0.000 0.927 92 L HN 0.279 nan 8.230 nan 0.000 0.446 93 K N 0.952 121.294 120.400 -0.096 0.000 2.025 93 K HA -0.211 4.109 4.320 0.000 0.000 0.207 93 K C 1.915 178.434 176.600 -0.134 0.000 1.049 93 K CA 1.618 57.841 56.287 -0.106 0.000 0.933 93 K CB -0.155 32.320 32.500 -0.043 0.000 0.714 93 K HN 0.213 nan 8.250 nan 0.000 0.438 94 E N -0.324 119.817 120.200 -0.098 0.000 2.110 94 E HA -0.169 4.181 4.350 0.000 0.000 0.193 94 E C 1.869 178.408 176.600 -0.101 0.000 0.988 94 E CA 1.060 57.413 56.400 -0.079 0.000 0.804 94 E CB -0.150 29.520 29.700 -0.049 0.000 0.745 94 E HN 0.260 nan 8.360 nan 0.000 0.458 95 L N 0.843 121.974 121.223 -0.153 0.000 2.017 95 L HA -0.187 4.153 4.340 0.000 0.000 0.208 95 L C 2.479 179.171 176.870 -0.297 0.000 1.073 95 L CA 1.966 56.705 54.840 -0.169 0.000 0.745 95 L CB -1.113 40.836 42.059 -0.182 0.000 0.894 95 L HN 0.349 nan 8.230 nan 0.000 0.432 96 c N 0.107 118.291 118.600 -0.694 0.000 2.413 96 c HA -0.157 4.413 4.570 0.000 0.000 0.276 96 c C 2.735 176.640 174.090 -0.307 0.000 1.236 96 c CA 1.207 57.009 56.329 -0.879 0.000 1.735 96 c CB -0.955 41.089 42.510 -0.777 0.000 2.031 96 c HN 0.642 nan 8.230 nan 0.000 0.474 97 E N -0.115 119.972 120.200 -0.187 0.000 2.110 97 E HA -0.163 4.187 4.350 0.000 0.000 0.193 97 E C 2.296 178.881 176.600 -0.024 0.000 0.988 97 E CA 1.562 57.913 56.400 -0.081 0.000 0.804 97 E CB -0.733 28.932 29.700 -0.058 0.000 0.745 97 E HN 0.777 nan 8.360 nan 0.000 0.458 98 c N 1.509 120.120 118.600 0.018 0.000 2.413 98 c HA -0.149 4.421 4.570 0.000 0.000 0.276 98 c C 2.289 176.495 174.090 0.194 0.000 1.236 98 c CA 0.819 57.214 56.329 0.111 0.000 1.735 98 c CB -0.843 41.776 42.510 0.182 0.000 2.031 98 c HN 0.403 nan 8.230 nan 0.000 0.474 99 D N 0.521 121.039 120.400 0.197 0.000 2.097 99 D HA -0.131 4.509 4.640 0.000 0.000 0.195 99 D C 2.117 178.395 176.300 -0.038 0.000 0.989 99 D CA 1.128 55.219 54.000 0.151 0.000 0.827 99 D CB -0.543 40.384 40.800 0.212 0.000 0.966 99 D HN 0.550 nan 8.370 nan 0.000 0.456 100 K N 0.822 121.184 120.400 -0.064 0.000 2.032 100 K HA -0.166 4.154 4.320 0.000 0.000 0.209 100 K C 2.030 178.593 176.600 -0.061 0.000 1.048 100 K CA 1.550 57.791 56.287 -0.077 0.000 0.927 100 K CB -0.124 32.341 32.500 -0.057 0.000 0.712 100 K HN 0.039 nan 8.250 nan 0.000 0.441 101 A N 0.799 123.595 122.820 -0.040 0.000 1.908 101 A HA -0.150 4.170 4.320 0.000 0.000 0.218 101 A C 2.279 179.813 177.584 -0.084 0.000 1.181 101 A CA 1.841 53.855 52.037 -0.039 0.000 0.627 101 A CB -0.865 18.128 19.000 -0.011 0.000 0.818 101 A HN 0.284 nan 8.150 nan 0.000 0.445 102 V N -0.440 119.389 119.914 -0.141 0.000 2.427 102 V HA -0.090 4.030 4.120 0.000 0.000 0.248 102 V C 2.788 178.709 176.094 -0.288 0.000 1.051 102 V CA 2.103 64.236 62.300 -0.279 0.000 1.048 102 V CB -0.652 30.792 31.823 -0.632 0.000 0.666 102 V HN 0.605 nan 8.190 nan 0.000 0.456 103 A N -0.110 122.564 122.820 -0.243 0.000 1.902 103 A HA -0.155 4.165 4.320 0.000 0.000 0.217 103 A C 2.132 179.628 177.584 -0.146 0.000 1.181 103 A CA 2.104 54.010 52.037 -0.218 0.000 0.623 103 A CB -0.590 18.315 19.000 -0.159 0.000 0.818 103 A HN 0.566 nan 8.150 nan 0.000 0.443 104 I N -0.974 119.544 120.570 -0.087 0.000 2.179 104 I HA -0.316 3.854 4.170 0.000 0.000 0.242 104 I C 2.723 178.799 176.117 -0.068 0.000 1.088 104 I CA 1.347 62.619 61.300 -0.046 0.000 1.357 104 I CB -0.425 37.560 38.000 -0.024 0.000 1.051 104 I HN 0.559 nan 8.210 nan 0.000 0.409 105 c N 1.236 119.781 118.600 -0.093 0.000 2.413 105 c HA -0.176 4.394 4.570 0.000 0.000 0.276 105 c C 2.791 176.812 174.090 -0.116 0.000 1.236 105 c CA 0.948 57.223 56.329 -0.091 0.000 1.735 105 c CB -1.044 41.408 42.510 -0.096 0.000 2.031 105 c HN 0.390 nan 8.230 nan 0.000 0.474 106 L N 0.557 121.654 121.223 -0.210 0.000 2.012 106 L HA -0.187 4.153 4.340 0.000 0.000 0.210 106 L C 2.986 179.790 176.870 -0.111 0.000 1.073 106 L CA 2.197 56.875 54.840 -0.271 0.000 0.748 106 L CB -0.942 40.724 42.059 -0.656 0.000 0.891 106 L HN 0.438 nan 8.230 nan 0.000 0.431 107 R N 0.800 121.244 120.500 -0.093 0.000 2.083 107 R HA -0.209 4.131 4.340 0.000 0.000 0.237 107 R C 2.010 178.308 176.300 -0.003 0.000 1.137 107 R CA 1.896 57.984 56.100 -0.021 0.000 0.951 107 R CB -0.236 30.063 30.300 -0.002 0.000 0.851 107 R HN 0.420 nan 8.270 nan 0.000 0.434 108 E N -0.209 119.982 120.200 -0.016 0.000 2.267 108 E HA -0.129 4.221 4.350 0.000 0.000 0.197 108 E C 0.641 177.245 176.600 0.007 0.000 0.998 108 E CA 0.831 57.228 56.400 -0.004 0.000 0.830 108 E CB 0.036 29.728 29.700 -0.013 0.000 0.751 108 E HN 0.443 nan 8.360 nan 0.000 0.491 109 N N 0.150 118.858 118.700 0.013 0.000 2.235 109 N HA 0.014 4.754 4.740 0.000 0.000 0.231 109 N C 0.778 176.338 175.510 0.084 0.000 1.177 109 N CA -0.053 53.018 53.050 0.035 0.000 0.874 109 N CB 0.679 39.176 38.487 0.018 0.000 1.097 109 N HN 0.062 nan 8.380 nan 0.000 0.518 110 L N 1.289 122.562 121.223 0.083 0.000 2.261 110 L HA 0.012 4.352 4.340 0.000 0.000 0.216 110 L C 2.198 179.131 176.870 0.106 0.000 1.114 110 L CA 1.309 56.214 54.840 0.108 0.000 0.777 110 L CB -1.070 41.017 42.059 0.046 0.000 0.910 110 L HN 0.162 nan 8.230 nan 0.000 0.440 111 G N -2.035 106.809 108.800 0.073 0.000 2.443 111 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 111 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 111 G C 1.290 176.232 174.900 0.070 0.000 1.131 111 G CA 1.128 46.262 45.100 0.057 0.000 0.775 111 G HN 0.491 nan 8.290 nan 0.000 0.547 112 T N -3.679 110.929 114.554 0.090 0.000 3.085 112 T HA 0.251 4.601 4.350 0.000 0.000 0.264 112 T C 0.503 175.273 174.700 0.116 0.000 1.019 112 T CA -0.793 61.354 62.100 0.079 0.000 0.910 112 T CB -0.288 68.615 68.868 0.058 0.000 1.059 112 T HN 0.169 nan 8.240 nan 0.000 0.542 113 Y N 3.341 123.663 120.300 0.038 0.000 2.805 113 Y HA 0.251 4.801 4.550 0.000 0.000 0.331 113 Y C 0.166 176.113 175.900 0.078 0.000 1.241 113 Y CA -0.284 57.858 58.100 0.071 0.000 1.546 113 Y CB 0.266 38.733 38.460 0.011 0.000 1.248 113 Y HN 0.159 nan 8.280 nan 0.000 0.559 114 N N 5.878 124.442 118.700 -0.227 0.000 2.501 114 N HA 0.067 4.807 4.740 0.000 0.000 0.245 114 N C 0.505 175.789 175.510 -0.377 0.000 0.974 114 N CA -0.465 52.376 53.050 -0.348 0.000 0.941 114 N CB 1.136 39.117 38.487 -0.844 0.000 1.122 114 N HN 0.834 nan 8.380 nan 0.000 0.507 115 K N 3.246 123.630 120.400 -0.026 0.000 2.280 115 K HA -0.016 4.304 4.320 0.000 0.000 0.202 115 K C 0.775 177.339 176.600 -0.060 0.000 1.047 115 K CA 1.217 57.586 56.287 0.136 0.000 0.942 115 K CB 0.235 32.867 32.500 0.219 0.000 0.739 115 K HN 0.263 nan 8.250 nan 0.000 0.457 116 K N -0.100 120.198 120.400 -0.171 0.000 2.442 116 K HA -0.118 4.202 4.320 0.000 0.000 0.198 116 K C 1.025 177.574 176.600 -0.085 0.000 1.042 116 K CA 0.853 57.060 56.287 -0.134 0.000 0.958 116 K CB -0.056 32.349 32.500 -0.157 0.000 0.766 116 K HN 0.309 nan 8.250 nan 0.000 0.474 117 Y N 0.935 120.984 120.300 -0.418 0.000 2.482 117 Y HA 0.125 4.675 4.550 0.000 0.000 0.270 117 Y C 2.254 177.721 175.900 -0.722 0.000 1.152 117 Y CA -0.605 57.077 58.100 -0.698 0.000 1.292 117 Y CB -0.426 37.196 38.460 -1.397 0.000 1.070 117 Y HN 0.049 nan 8.280 nan 0.000 0.528 118 R N 0.088 120.373 120.500 -0.359 0.000 2.096 118 R HA -0.206 4.134 4.340 0.000 0.000 0.240 118 R C -0.178 175.780 176.300 -0.570 0.000 1.139 118 R CA 1.883 57.776 56.100 -0.344 0.000 0.952 118 R CB -0.266 29.864 30.300 -0.283 0.000 0.854 118 R HN 0.221 nan 8.270 nan 0.000 0.436 119 Y N -0.329 119.991 120.300 0.034 0.000 2.557 119 Y HA 0.224 4.774 4.550 0.000 0.000 0.352 119 Y C -0.608 175.308 175.900 0.027 0.000 0.918 119 Y CA -0.971 57.154 58.100 0.041 0.000 1.232 119 Y CB -0.095 38.384 38.460 0.031 0.000 1.235 119 Y HN 0.144 nan 8.280 nan 0.000 0.596 120 H N 0.928 119.979 119.070 -0.032 0.000 2.948 120 H HA 0.158 4.714 4.556 0.000 0.000 0.351 120 H C -0.550 174.779 175.328 0.002 0.000 1.079 120 H CA -0.137 55.870 56.048 -0.068 0.000 1.407 120 H CB 0.824 30.466 29.762 -0.200 0.000 1.373 120 H HN 0.319 nan 8.280 nan 0.000 0.605 121 L N 5.385 126.221 121.223 -0.645 0.000 2.295 121 L HA 0.141 4.481 4.340 0.000 0.000 0.288 121 L C 0.978 177.705 176.870 -0.238 0.000 1.079 121 L CA 0.359 55.029 54.840 -0.283 0.000 0.830 121 L CB 0.214 42.167 42.059 -0.175 0.000 1.200 121 L HN 0.760 nan 8.230 nan 0.000 0.438 122 K N 3.235 123.631 120.400 -0.007 0.000 2.211 122 K HA -0.002 4.318 4.320 0.000 0.000 0.203 122 K C -1.429 175.230 176.600 0.098 0.000 1.050 122 K CA 0.254 56.605 56.287 0.106 0.000 0.945 122 K CB -0.727 31.843 32.500 0.117 0.000 0.732 122 K HN 0.491 nan 8.250 nan 0.000 0.451 126 c N 3.405 122.140 118.600 0.224 0.000 2.642 126 c HA 0.239 4.809 4.570 0.000 0.000 0.420 126 c C 1.140 175.276 174.090 0.076 0.000 1.349 126 c CA -0.368 56.056 56.329 0.159 0.000 1.821 126 c CB -0.345 42.247 42.510 0.137 0.000 2.637 126 c HN 0.199 nan 8.230 nan 0.000 0.605 130 A N 2.450 125.323 122.820 0.090 0.000 2.371 130 A HA 0.325 4.645 4.320 0.000 0.000 0.257 130 A C -0.356 177.317 177.584 0.149 0.000 1.089 130 A CA -0.318 51.818 52.037 0.165 0.000 0.794 130 A CB 0.127 19.280 19.000 0.255 0.000 1.029 130 A HN 0.725 nan 8.150 nan 0.000 0.488 131 D N 1.775 122.273 120.400 0.163 0.000 2.400 131 D HA 0.305 4.946 4.640 0.000 0.000 0.238 131 D C -2.077 174.337 176.300 0.191 0.000 1.157 131 D CA -0.423 53.661 54.000 0.141 0.000 0.889 131 D CB 0.001 40.864 40.800 0.105 0.000 1.199 131 D HN 0.276 nan 8.370 nan 0.000 0.436 132 P HA 0.061 nan 4.420 nan 0.000 0.270 132 P C 0.053 177.407 177.300 0.090 0.000 1.223 132 P CA -0.425 62.718 63.100 0.073 0.000 0.785 132 P CB 0.513 32.240 31.700 0.044 0.000 0.923 133 c N 0.000 118.605 118.600 0.009 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.320 56.329 -0.015 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.093 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568