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 3hzw_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 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.211 58.200 0.019 0.000 1.107 1 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 2 L N 2.910 124.203 121.223 0.116 0.000 2.103 2 L HA -0.115 4.224 4.340 -0.000 0.000 0.215 2 L C 2.290 179.216 176.870 0.093 0.000 1.080 2 L CA 2.316 57.230 54.840 0.123 0.000 0.764 2 L CB -0.632 41.504 42.059 0.127 0.000 0.890 2 L HN 0.830 nan 8.230 nan 0.000 0.435 3 F N 1.561 121.512 119.950 0.002 0.000 2.146 3 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 3 F C 2.544 178.347 175.800 0.005 0.000 1.096 3 F CA 1.685 59.681 58.000 -0.007 0.000 1.275 3 F CB -0.195 38.788 39.000 -0.029 0.000 1.008 3 F HN 0.158 nan 8.300 nan 0.000 0.480 4 E N 0.492 120.362 120.200 -0.551 0.000 2.230 4 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 4 E C 2.194 178.673 176.600 -0.201 0.000 0.987 4 E CA 0.809 56.919 56.400 -0.483 0.000 0.841 4 E CB -1.082 28.431 29.700 -0.311 0.000 0.783 4 E HN 0.497 nan 8.360 nan 0.000 0.481 5 L N 2.199 123.371 121.223 -0.084 0.000 1.994 5 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 5 L C 2.370 179.180 176.870 -0.099 0.000 1.071 5 L CA 2.549 57.374 54.840 -0.025 0.000 0.745 5 L CB -1.110 40.995 42.059 0.076 0.000 0.892 5 L HN 0.159 nan 8.230 nan 0.000 0.431 6 G N -0.697 108.054 108.800 -0.082 0.000 2.440 6 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 6 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 6 G C 1.719 176.555 174.900 -0.107 0.000 1.154 6 G CA 0.956 46.019 45.100 -0.062 0.000 0.767 6 G HN 0.480 nan 8.290 nan 0.000 0.552 7 K N -0.230 120.055 120.400 -0.193 0.000 2.057 7 K HA -0.003 4.316 4.320 -0.000 0.000 0.207 7 K C 2.583 179.102 176.600 -0.135 0.000 1.049 7 K CA 1.135 57.310 56.287 -0.186 0.000 0.931 7 K CB -0.235 32.078 32.500 -0.311 0.000 0.714 7 K HN 0.328 nan 8.250 nan 0.000 0.440 8 M N 0.485 120.005 119.600 -0.133 0.000 2.175 8 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 8 M C 2.109 178.320 176.300 -0.147 0.000 1.063 8 M CA 1.373 56.578 55.300 -0.158 0.000 1.119 8 M CB -0.184 32.265 32.600 -0.250 0.000 1.377 8 M HN 0.157 nan 8.290 nan 0.000 0.415 9 I N -0.064 120.419 120.570 -0.145 0.000 2.252 9 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 9 I C 2.402 178.467 176.117 -0.087 0.000 1.102 9 I CA 0.726 61.944 61.300 -0.136 0.000 1.385 9 I CB -0.377 37.540 38.000 -0.139 0.000 1.064 9 I HN 0.263 nan 8.210 nan 0.000 0.414 10 L N 0.908 122.076 121.223 -0.092 0.000 1.994 10 L HA -0.258 4.081 4.340 -0.000 0.000 0.208 10 L C 2.518 179.291 176.870 -0.162 0.000 1.071 10 L CA 1.942 56.725 54.840 -0.094 0.000 0.745 10 L CB -0.845 41.155 42.059 -0.098 0.000 0.892 10 L HN 0.232 nan 8.230 nan 0.000 0.431 11 Q N -0.827 118.801 119.800 -0.287 0.000 2.096 11 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 11 Q C 2.106 177.942 176.000 -0.273 0.000 0.982 11 Q CA 1.711 57.186 55.803 -0.547 0.000 0.850 11 Q CB -0.200 27.885 28.738 -1.088 0.000 0.901 11 Q HN 0.567 nan 8.270 nan 0.000 0.422 12 E N 0.418 120.563 120.200 -0.092 0.000 2.016 12 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 12 E C 1.414 178.037 176.600 0.038 0.000 0.985 12 E CA 1.352 57.792 56.400 0.066 0.000 0.802 12 E CB -0.346 29.372 29.700 0.030 0.000 0.762 12 E HN 0.434 nan 8.360 nan 0.000 0.448 16 K N 1.117 121.504 120.400 -0.021 0.000 2.203 16 K HA 0.384 4.703 4.320 -0.000 0.000 0.251 16 K C -0.322 176.271 176.600 -0.013 0.000 0.944 16 K CA -0.904 55.359 56.287 -0.040 0.000 0.829 16 K CB 1.379 33.829 32.500 -0.083 0.000 1.125 16 K HN 0.072 nan 8.250 nan 0.000 0.430 17 N N 3.309 121.987 118.700 -0.037 0.000 2.429 17 N HA -0.008 4.732 4.740 -0.000 0.000 0.271 17 N C -2.012 173.509 175.510 0.019 0.000 1.272 17 N CA -1.155 51.890 53.050 -0.008 0.000 0.921 17 N CB 0.864 39.344 38.487 -0.012 0.000 1.128 17 N HN 0.267 nan 8.380 nan 0.000 0.481 18 P HA -0.142 nan 4.420 nan 0.000 0.212 18 P C 1.008 178.397 177.300 0.148 0.000 1.178 18 P CA 1.882 65.086 63.100 0.174 0.000 0.915 18 P CB 0.035 31.793 31.700 0.098 0.000 0.788 19 A N 0.118 122.997 122.820 0.098 0.000 1.884 19 A HA -0.323 3.997 4.320 -0.000 0.000 0.219 19 A C 2.326 179.965 177.584 0.092 0.000 1.197 19 A CA 2.726 54.821 52.037 0.096 0.000 0.637 19 A CB -1.522 17.526 19.000 0.081 0.000 0.827 19 A HN 0.208 nan 8.150 nan 0.000 0.450 20 K N -0.738 119.699 120.400 0.062 0.000 2.025 20 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 20 K C 2.109 178.679 176.600 -0.050 0.000 1.049 20 K CA 1.778 58.098 56.287 0.054 0.000 0.933 20 K CB -0.220 32.306 32.500 0.042 0.000 0.714 20 K HN 0.419 nan 8.250 nan 0.000 0.438 21 S N -0.459 115.114 115.700 -0.212 0.000 2.414 21 S HA -0.024 4.445 4.470 -0.000 0.000 0.227 21 S C 1.095 175.380 174.600 -0.525 0.000 1.022 21 S CA 0.710 58.601 58.200 -0.514 0.000 0.958 21 S CB -0.079 62.443 63.200 -1.131 0.000 0.797 21 S HN 0.388 nan 8.310 nan 0.000 0.493 22 Y N 0.425 120.787 120.300 0.103 0.000 2.430 22 Y HA 0.384 4.934 4.550 -0.000 0.000 0.248 22 Y C 2.296 178.256 175.900 0.100 0.000 1.108 22 Y CA -0.455 57.703 58.100 0.096 0.000 1.264 22 Y CB -0.801 37.660 38.460 0.002 0.000 1.172 22 Y HN 0.229 nan 8.280 nan 0.000 0.520 23 G N 0.996 109.903 108.800 0.178 0.000 2.442 23 G HA2 0.030 3.989 3.960 -0.000 0.000 0.219 23 G HA3 0.030 3.989 3.960 -0.000 0.000 0.219 23 G C 0.539 175.487 174.900 0.079 0.000 1.141 23 G CA 0.891 46.066 45.100 0.125 0.000 0.763 23 G HN 0.348 nan 8.290 nan 0.000 0.554 24 A N -1.267 121.613 122.820 0.100 0.000 2.569 24 A HA 0.617 4.936 4.320 -0.000 0.000 0.282 24 A C -1.831 175.882 177.584 0.214 0.000 1.165 24 A CA -0.502 51.540 52.037 0.007 0.000 0.747 24 A CB 0.940 19.933 19.000 -0.012 0.000 1.215 24 A HN 0.385 nan 8.150 nan 0.000 0.431 25 Y N 2.028 122.439 120.300 0.185 0.000 2.362 25 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 25 Y C 0.671 176.664 175.900 0.154 0.000 1.083 25 Y CA 0.448 58.636 58.100 0.145 0.000 1.073 25 Y CB 1.350 39.879 38.460 0.115 0.000 1.211 25 Y HN 1.962 nan 8.280 nan 0.000 0.433 26 G N 2.748 111.415 108.800 -0.222 0.000 2.581 26 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.291 26 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.291 26 G C 0.817 175.712 174.900 -0.008 0.000 1.277 26 G CA 0.244 45.214 45.100 -0.217 0.000 0.959 26 G HN 0.947 nan 8.290 nan 0.000 0.554 27 c N 0.394 118.994 118.600 0.000 0.000 2.590 27 c HA 0.247 4.817 4.570 -0.000 0.000 0.272 27 c C 2.296 176.480 174.090 0.156 0.000 1.338 27 c CA 0.910 57.276 56.329 0.062 0.000 1.746 27 c CB -0.984 41.544 42.510 0.030 0.000 2.020 27 c HN 0.634 nan 8.230 nan 0.000 0.531 28 N N -0.445 118.357 118.700 0.171 0.000 2.332 28 N HA 0.057 4.797 4.740 -0.000 0.000 0.190 28 N C -0.104 175.501 175.510 0.158 0.000 1.117 28 N CA 0.314 53.461 53.050 0.162 0.000 0.883 28 N CB 0.225 38.821 38.487 0.181 0.000 1.089 28 N HN 0.356 nan 8.380 nan 0.000 0.480 29 c N 2.486 121.211 118.600 0.208 0.000 2.383 29 c HA 0.661 5.231 4.570 -0.000 0.000 0.350 29 c C 1.275 175.468 174.090 0.173 0.000 1.173 29 c CA -0.299 56.148 56.329 0.196 0.000 1.645 29 c CB -0.897 41.792 42.510 0.299 0.000 2.221 29 c HN 0.610 nan 8.230 nan 0.000 0.528 30 G N 2.214 111.078 108.800 0.108 0.000 2.270 30 G HA2 0.219 4.178 3.960 -0.000 0.000 0.268 30 G HA3 0.219 4.178 3.960 -0.000 0.000 0.268 30 G C -0.437 174.485 174.900 0.037 0.000 1.312 30 G CA -0.205 44.923 45.100 0.047 0.000 1.050 30 G HN 1.425 nan 8.290 nan 0.000 0.474 31 V N -0.270 119.635 119.914 -0.016 0.000 3.332 31 V HA 0.665 4.784 4.120 -0.000 0.000 0.305 31 V C 1.380 177.508 176.094 0.058 0.000 1.114 31 V CA 1.107 63.418 62.300 0.019 0.000 1.194 31 V CB 0.064 31.884 31.823 -0.004 0.000 1.027 31 V HN 2.306 nan 8.190 nan 0.000 0.492 32 L N 0.987 122.250 121.223 0.066 0.000 7.451 32 L HA 0.021 4.361 4.340 -0.000 0.000 0.192 32 L C 0.829 177.739 176.870 0.066 0.000 1.086 32 L CA 0.811 55.696 54.840 0.074 0.000 1.197 32 L CB -1.848 40.276 42.059 0.107 0.000 2.712 32 L HN 1.248 nan 8.230 nan 0.000 1.131 33 G N -0.852 107.982 108.800 0.057 0.000 2.990 33 G HA2 0.699 4.658 3.960 -0.000 0.000 0.208 33 G HA3 0.699 4.658 3.960 -0.000 0.000 0.208 33 G C -0.868 174.049 174.900 0.027 0.000 1.334 33 G CA -0.740 44.379 45.100 0.031 0.000 1.024 33 G HN 0.526 nan 8.290 nan 0.000 0.574 34 R N -0.948 119.539 120.500 -0.022 0.000 2.641 34 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 34 R C 0.187 176.521 176.300 0.057 0.000 1.074 34 R CA 0.399 56.478 56.100 -0.035 0.000 1.133 34 R CB 0.934 31.092 30.300 -0.237 0.000 1.029 34 R HN 0.633 nan 8.270 nan 0.000 0.488 35 G N 0.575 109.463 108.800 0.147 0.000 2.682 35 G HA2 0.209 4.169 3.960 -0.000 0.000 0.290 35 G HA3 0.209 4.169 3.960 -0.000 0.000 0.290 35 G C -1.483 173.532 174.900 0.190 0.000 1.425 35 G CA -0.783 44.398 45.100 0.135 0.000 0.807 35 G HN 0.375 nan 8.290 nan 0.000 0.482 36 K N 1.855 122.314 120.400 0.099 0.000 2.402 36 K HA 0.175 4.494 4.320 -0.000 0.000 0.285 36 K C -1.961 174.627 176.600 -0.019 0.000 1.054 36 K CA -1.128 55.178 56.287 0.032 0.000 1.001 36 K CB 0.603 33.105 32.500 0.005 0.000 0.946 36 K HN 0.184 nan 8.250 nan 0.000 0.473 37 P HA -0.029 nan 4.420 nan 0.000 0.265 37 P C -0.183 177.023 177.300 -0.158 0.000 1.193 37 P CA -0.129 62.909 63.100 -0.103 0.000 0.765 37 P CB 0.815 32.419 31.700 -0.159 0.000 0.823 38 K N 1.683 121.930 120.400 -0.255 0.000 2.103 38 K HA -0.018 4.301 4.320 -0.000 0.000 0.204 38 K C 0.856 177.280 176.600 -0.294 0.000 1.052 38 K CA 1.489 57.505 56.287 -0.452 0.000 0.945 38 K CB -0.255 31.526 32.500 -1.199 0.000 0.722 38 K HN 0.703 nan 8.250 nan 0.000 0.443 39 D N -3.376 116.919 120.400 -0.174 0.000 2.851 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.339 39 D C 0.594 176.886 176.300 -0.013 0.000 1.347 39 D CA -0.028 53.950 54.000 -0.037 0.000 0.888 39 D CB 0.068 40.913 40.800 0.074 0.000 1.431 39 D HN -0.147 nan 8.370 nan 0.000 0.509 40 A N -0.159 122.668 122.820 0.012 0.000 1.917 40 A HA -0.149 4.170 4.320 -0.000 0.000 0.219 40 A C 1.982 179.568 177.584 0.003 0.000 1.182 40 A CA 2.880 54.919 52.037 0.002 0.000 0.633 40 A CB -1.442 17.567 19.000 0.014 0.000 0.819 40 A HN 0.618 nan 8.150 nan 0.000 0.448 41 T N -0.398 114.166 114.554 0.017 0.000 2.652 41 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 41 T C 1.756 176.452 174.700 -0.007 0.000 1.039 41 T CA 1.730 63.810 62.100 -0.034 0.000 1.153 41 T CB -0.459 68.308 68.868 -0.169 0.000 0.863 41 T HN 0.565 nan 8.240 nan 0.000 0.428 42 D N 0.563 121.018 120.400 0.091 0.000 2.149 42 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 42 D C 2.396 178.745 176.300 0.082 0.000 0.990 42 D CA 0.933 55.011 54.000 0.129 0.000 0.839 42 D CB -0.107 40.730 40.800 0.062 0.000 0.948 42 D HN 0.203 nan 8.370 nan 0.000 0.460 43 R N -0.378 120.137 120.500 0.025 0.000 2.083 43 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 43 R C 2.566 178.914 176.300 0.080 0.000 1.137 43 R CA 1.325 57.435 56.100 0.017 0.000 0.951 43 R CB -0.727 29.542 30.300 -0.052 0.000 0.851 43 R HN 0.321 nan 8.270 nan 0.000 0.434 44 c N -0.201 118.411 118.600 0.021 0.000 2.385 44 c HA -0.213 4.357 4.570 -0.000 0.000 0.275 44 c C 2.933 177.033 174.090 0.017 0.000 1.207 44 c CA 0.572 56.895 56.329 -0.009 0.000 1.760 44 c CB -1.025 41.429 42.510 -0.092 0.000 2.051 44 c HN 0.626 nan 8.230 nan 0.000 0.467 45 c N -1.191 117.420 118.600 0.019 0.000 2.432 45 c HA -0.079 4.491 4.570 -0.000 0.000 0.280 45 c C 2.454 176.610 174.090 0.109 0.000 1.353 45 c CA 0.723 57.075 56.329 0.039 0.000 1.766 45 c CB -1.710 40.829 42.510 0.048 0.000 1.924 45 c HN 0.726 nan 8.230 nan 0.000 0.509 46 Y N 1.600 121.902 120.300 0.003 0.000 2.114 46 Y HA -0.190 4.360 4.550 -0.001 0.000 0.284 46 Y C 2.424 178.320 175.900 -0.008 0.000 1.143 46 Y CA 1.893 59.993 58.100 0.001 0.000 1.135 46 Y CB -0.423 38.036 38.460 -0.003 0.000 0.980 46 Y HN 0.070 nan 8.280 nan 0.000 0.499 47 V N 0.851 120.928 119.914 0.273 0.000 2.469 47 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 47 V C 2.459 178.565 176.094 0.020 0.000 1.064 47 V CA 2.353 64.740 62.300 0.145 0.000 1.066 47 V CB -0.993 30.907 31.823 0.128 0.000 0.667 47 V HN 0.629 nan 8.190 nan 0.000 0.461 48 H N 0.686 119.689 119.070 -0.112 0.000 2.321 48 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 48 H C 2.412 177.531 175.328 -0.350 0.000 1.087 48 H CA 1.972 57.875 56.048 -0.241 0.000 1.319 48 H CB 0.180 29.762 29.762 -0.300 0.000 1.379 48 H HN 0.377 nan 8.280 nan 0.000 0.501 49 K N -0.156 120.041 120.400 -0.339 0.000 2.097 49 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 49 K C 2.557 179.038 176.600 -0.198 0.000 1.049 49 K CA 1.245 57.337 56.287 -0.325 0.000 0.933 49 K CB -0.067 32.319 32.500 -0.190 0.000 0.717 49 K HN 0.283 nan 8.250 nan 0.000 0.442 50 c N 0.239 118.712 118.600 -0.212 0.000 2.425 50 c HA -0.154 4.416 4.570 -0.000 0.000 0.277 50 c C 3.006 177.054 174.090 -0.070 0.000 1.280 50 c CA 0.309 56.548 56.329 -0.150 0.000 1.744 50 c CB -0.803 41.617 42.510 -0.150 0.000 1.989 50 c HN 0.673 nan 8.230 nan 0.000 0.491 51 c N -0.369 118.188 118.600 -0.073 0.000 2.429 51 c HA -0.132 4.437 4.570 -0.000 0.000 0.277 51 c C 2.558 176.687 174.090 0.064 0.000 1.262 51 c CA 0.901 57.220 56.329 -0.016 0.000 1.733 51 c CB -1.563 40.930 42.510 -0.029 0.000 2.010 51 c HN 0.663 nan 8.230 nan 0.000 0.483 52 Y N 1.588 121.761 120.300 -0.210 0.000 2.403 52 Y HA 0.042 4.592 4.550 -0.000 0.000 0.291 52 Y C 1.786 177.618 175.900 -0.114 0.000 1.143 52 Y CA 0.794 58.782 58.100 -0.186 0.000 1.257 52 Y CB -0.668 37.651 38.460 -0.236 0.000 0.984 52 Y HN 0.485 nan 8.280 nan 0.000 0.550 58 L N 2.585 123.788 121.223 -0.033 0.000 2.417 58 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 58 L C -0.037 176.804 176.870 -0.048 0.000 1.158 58 L CA 0.683 55.490 54.840 -0.054 0.000 0.819 58 L CB 1.130 43.126 42.059 -0.104 0.000 1.112 58 L HN 0.470 nan 8.230 nan 0.000 0.458 59 T N -1.219 113.310 114.554 -0.042 0.000 3.105 59 T HA 0.650 5.000 4.350 -0.000 0.000 0.321 59 T C 0.289 174.970 174.700 -0.031 0.000 1.135 59 T CA -0.175 61.905 62.100 -0.033 0.000 1.053 59 T CB 1.754 70.608 68.868 -0.023 0.000 1.133 59 T HN 0.966 nan 8.240 nan 0.000 0.463 60 G N 1.044 109.827 108.800 -0.029 0.000 2.475 60 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 60 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 60 G C 0.484 175.370 174.900 -0.023 0.000 1.127 60 G CA 0.044 45.132 45.100 -0.022 0.000 0.681 60 G HN 1.435 nan 8.290 nan 0.000 0.517 68 P HA -0.052 nan 4.420 nan 0.000 0.217 68 P C 1.353 178.589 177.300 -0.106 0.000 1.150 68 P CA 2.425 65.306 63.100 -0.364 0.000 0.832 68 P CB 0.305 31.352 31.700 -1.087 0.000 0.787 69 K N 0.564 120.940 120.400 -0.039 0.000 2.148 69 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 69 K C 1.694 178.326 176.600 0.053 0.000 1.050 69 K CA 2.041 58.362 56.287 0.057 0.000 0.942 69 K CB -1.166 31.372 32.500 0.064 0.000 0.724 69 K HN 0.459 nan 8.250 nan 0.000 0.446 70 K N -0.597 119.818 120.400 0.025 0.000 2.517 70 K HA 0.230 4.550 4.320 -0.000 0.000 0.210 70 K C -0.766 175.846 176.600 0.021 0.000 1.166 70 K CA -0.285 56.019 56.287 0.029 0.000 1.030 70 K CB 0.292 32.806 32.500 0.023 0.000 0.974 70 K HN 0.087 nan 8.250 nan 0.000 0.585 71 D N 2.771 123.182 120.400 0.019 0.000 2.339 71 D HA 0.123 4.762 4.640 -0.000 0.000 0.256 71 D C -0.180 176.141 176.300 0.035 0.000 1.214 71 D CA -0.109 53.910 54.000 0.033 0.000 0.877 71 D CB 0.676 41.499 40.800 0.040 0.000 1.111 71 D HN -0.031 nan 8.370 nan 0.000 0.478 72 R N 2.076 122.585 120.500 0.014 0.000 2.694 72 R HA 0.338 4.678 4.340 -0.000 0.000 0.268 72 R C -0.247 176.078 176.300 0.041 0.000 1.061 72 R CA -0.215 55.861 56.100 -0.040 0.000 1.133 72 R CB -0.099 30.205 30.300 0.007 0.000 1.020 72 R HN 0.534 nan 8.270 nan 0.000 0.475 73 Y N -3.715 116.660 120.300 0.125 0.000 2.638 73 Y HA 0.541 5.091 4.550 -0.001 0.000 0.335 73 Y C -0.847 175.146 175.900 0.155 0.000 1.155 73 Y CA -1.249 56.920 58.100 0.114 0.000 1.046 73 Y CB 0.844 39.362 38.460 0.097 0.000 1.303 73 Y HN 0.347 nan 8.280 nan 0.000 0.460 74 S N 1.444 117.408 115.700 0.440 0.000 2.565 74 S HA 0.749 5.219 4.470 -0.000 0.000 0.290 74 S C -1.568 173.303 174.600 0.452 0.000 1.150 74 S CA -0.544 57.851 58.200 0.325 0.000 1.058 74 S CB 0.635 63.939 63.200 0.174 0.000 1.032 74 S HN 0.835 nan 8.310 nan 0.000 0.510 75 Y N -0.550 119.883 120.300 0.222 0.000 2.604 75 Y HA 0.672 5.222 4.550 -0.001 0.000 0.331 75 Y C -0.850 175.143 175.900 0.154 0.000 1.158 75 Y CA -1.137 57.071 58.100 0.181 0.000 1.056 75 Y CB 0.394 38.988 38.460 0.223 0.000 1.330 75 Y HN 0.593 nan 8.280 nan 0.000 0.457 76 S N 2.129 117.928 115.700 0.164 0.000 2.638 76 S HA 0.495 4.965 4.470 -0.000 0.000 0.302 76 S C -1.701 173.095 174.600 0.328 0.000 1.096 76 S CA -0.716 57.522 58.200 0.063 0.000 0.953 76 S CB 2.082 65.327 63.200 0.076 0.000 1.107 76 S HN 1.115 nan 8.310 nan 0.000 0.503 77 W N 1.987 123.310 121.300 0.039 0.000 2.298 77 W HA 0.465 5.125 4.660 -0.000 0.000 0.327 77 W C -1.283 175.266 176.519 0.051 0.000 0.988 77 W CA -0.636 56.765 57.345 0.094 0.000 1.448 77 W CB 0.544 30.045 29.460 0.068 0.000 1.243 77 W HN 0.664 nan 8.180 nan 0.000 0.388 78 K N 5.678 126.010 120.400 -0.113 0.000 2.367 78 K HA 0.080 4.400 4.320 -0.000 0.000 0.263 78 K C -0.206 176.196 176.600 -0.330 0.000 1.000 78 K CA -0.371 55.808 56.287 -0.179 0.000 0.891 78 K CB 0.932 33.389 32.500 -0.070 0.000 1.117 78 K HN 0.386 nan 8.250 nan 0.000 0.443 79 D N 3.733 123.928 120.400 -0.342 0.000 2.689 79 D HA -0.181 4.459 4.640 -0.000 0.000 0.237 79 D C -0.799 175.170 176.300 -0.551 0.000 1.148 79 D CA 0.963 54.762 54.000 -0.335 0.000 0.656 79 D CB -0.459 40.222 40.800 -0.198 0.000 1.050 79 D HN 0.795 nan 8.370 nan 0.000 0.426 80 K N -1.568 118.189 120.400 -1.073 0.000 3.035 80 K HA -0.213 4.107 4.320 -0.000 0.000 0.262 80 K C -0.302 175.465 176.600 -1.388 0.000 1.024 80 K CA 1.194 56.468 56.287 -1.687 0.000 0.748 80 K CB -1.485 30.693 32.500 -0.536 0.000 1.247 80 K HN 0.289 nan 8.250 nan 0.000 0.482 81 T N 0.461 114.350 114.554 -1.108 0.000 2.893 81 T HA 0.540 4.890 4.350 -0.000 0.000 0.293 81 T C 0.152 174.787 174.700 -0.109 0.000 1.027 81 T CA -0.748 61.096 62.100 -0.426 0.000 0.988 81 T CB 1.735 70.461 68.868 -0.237 0.000 1.043 81 T HN 0.119 nan 8.240 nan 0.000 0.461 82 I N 2.695 123.345 120.570 0.133 0.000 2.352 82 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 82 I C -0.595 175.613 176.117 0.153 0.000 1.036 82 I CA -0.509 60.956 61.300 0.275 0.000 1.336 82 I CB 0.977 39.070 38.000 0.154 0.000 1.407 82 I HN 0.229 nan 8.210 nan 0.000 0.497 83 V N 6.307 126.364 119.914 0.238 0.000 2.419 83 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 83 V C -0.285 175.935 176.094 0.211 0.000 1.017 83 V CA -0.633 61.756 62.300 0.149 0.000 0.844 83 V CB 1.340 33.220 31.823 0.095 0.000 1.011 83 V HN 0.803 nan 8.190 nan 0.000 0.429 84 c N 3.735 122.420 118.600 0.142 0.000 2.405 84 c HA 0.774 5.344 4.570 -0.000 0.000 0.365 84 c C 1.420 175.575 174.090 0.108 0.000 1.233 84 c CA -0.303 56.135 56.329 0.181 0.000 2.230 84 c CB 0.788 43.347 42.510 0.081 0.000 2.443 84 c HN 1.028 nan 8.230 nan 0.000 0.556 85 G N 1.593 110.467 108.800 0.123 0.000 2.588 85 G HA2 0.408 4.367 3.960 -0.000 0.000 0.278 85 G HA3 0.408 4.367 3.960 -0.000 0.000 0.278 85 G C -0.129 174.808 174.900 0.062 0.000 1.307 85 G CA -0.310 44.838 45.100 0.079 0.000 1.016 85 G HN 0.819 nan 8.290 nan 0.000 0.503 86 E N -0.594 119.633 120.200 0.045 0.000 2.392 86 E HA 0.129 4.479 4.350 -0.000 0.000 0.256 86 E C -0.431 176.199 176.600 0.051 0.000 1.145 86 E CA 0.018 56.438 56.400 0.033 0.000 0.929 86 E CB 0.812 30.527 29.700 0.025 0.000 0.998 86 E HN 0.542 nan 8.360 nan 0.000 0.442 87 N N -0.180 118.547 118.700 0.045 0.000 1.983 87 N HA -0.001 4.738 4.740 -0.000 0.000 0.234 87 N C -1.153 174.383 175.510 0.044 0.000 1.339 87 N CA 0.274 53.363 53.050 0.065 0.000 0.826 87 N CB 0.393 38.943 38.487 0.105 0.000 1.156 87 N HN 0.662 nan 8.380 nan 0.000 0.468 91 c N 0.247 118.836 118.600 -0.018 0.000 2.413 91 c HA -0.063 4.507 4.570 -0.000 0.000 0.276 91 c C 2.402 176.472 174.090 -0.033 0.000 1.248 91 c CA 1.070 57.381 56.329 -0.029 0.000 1.742 91 c CB -1.320 41.173 42.510 -0.027 0.000 2.017 91 c HN 0.281 nan 8.230 nan 0.000 0.481 92 L N 1.600 122.819 121.223 -0.007 0.000 2.017 92 L HA -0.093 4.246 4.340 -0.000 0.000 0.208 92 L C 2.536 179.357 176.870 -0.082 0.000 1.073 92 L CA 2.472 57.322 54.840 0.018 0.000 0.745 92 L CB -1.010 41.099 42.059 0.084 0.000 0.894 92 L HN 0.507 nan 8.230 nan 0.000 0.432 93 K N 0.384 120.743 120.400 -0.069 0.000 2.026 93 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 93 K C 1.890 178.404 176.600 -0.144 0.000 1.048 93 K CA 2.002 58.224 56.287 -0.108 0.000 0.929 93 K CB -0.393 32.077 32.500 -0.050 0.000 0.713 93 K HN 0.512 nan 8.250 nan 0.000 0.439 94 E N 0.606 120.750 120.200 -0.093 0.000 2.418 94 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 94 E C 1.973 178.521 176.600 -0.086 0.000 1.026 94 E CA 0.605 56.959 56.400 -0.077 0.000 0.862 94 E CB -0.149 29.525 29.700 -0.045 0.000 0.799 94 E HN 0.393 nan 8.360 nan 0.000 0.518 95 L N 1.227 122.375 121.223 -0.124 0.000 2.072 95 L HA -0.062 4.277 4.340 -0.000 0.000 0.205 95 L C 2.523 179.283 176.870 -0.183 0.000 1.079 95 L CA 1.823 56.604 54.840 -0.098 0.000 0.752 95 L CB -0.759 41.255 42.059 -0.075 0.000 0.906 95 L HN 0.470 nan 8.230 nan 0.000 0.436 96 c N 0.111 118.374 118.600 -0.561 0.000 2.413 96 c HA -0.127 4.443 4.570 -0.000 0.000 0.276 96 c C 2.587 176.491 174.090 -0.309 0.000 1.248 96 c CA 1.051 56.889 56.329 -0.819 0.000 1.742 96 c CB -0.993 40.958 42.510 -0.932 0.000 2.017 96 c HN 0.632 nan 8.230 nan 0.000 0.481 97 E N 0.115 120.197 120.200 -0.196 0.000 2.153 97 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 97 E C 2.362 178.943 176.600 -0.031 0.000 0.988 97 E CA 1.538 57.881 56.400 -0.095 0.000 0.811 97 E CB -0.755 28.904 29.700 -0.067 0.000 0.746 97 E HN 0.820 nan 8.360 nan 0.000 0.466 98 c N 1.235 119.845 118.600 0.017 0.000 2.462 98 c HA -0.124 4.446 4.570 -0.000 0.000 0.278 98 c C 2.278 176.493 174.090 0.209 0.000 1.253 98 c CA 0.711 57.112 56.329 0.119 0.000 1.713 98 c CB -0.756 41.870 42.510 0.193 0.000 2.049 98 c HN 0.410 nan 8.230 nan 0.000 0.477 99 D N 0.633 121.156 120.400 0.206 0.000 2.097 99 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 99 D C 2.093 178.363 176.300 -0.050 0.000 0.989 99 D CA 1.188 55.269 54.000 0.135 0.000 0.827 99 D CB -0.545 40.366 40.800 0.184 0.000 0.966 99 D HN 0.554 nan 8.370 nan 0.000 0.456 100 K N 0.846 121.195 120.400 -0.086 0.000 2.032 100 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 100 K C 2.057 178.615 176.600 -0.069 0.000 1.048 100 K CA 1.558 57.782 56.287 -0.105 0.000 0.927 100 K CB -0.140 32.301 32.500 -0.098 0.000 0.712 100 K HN 0.035 nan 8.250 nan 0.000 0.441 101 A N 0.851 123.647 122.820 -0.039 0.000 1.883 101 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 101 A C 2.294 179.843 177.584 -0.059 0.000 1.186 101 A CA 1.914 53.934 52.037 -0.029 0.000 0.624 101 A CB -0.918 18.083 19.000 0.003 0.000 0.822 101 A HN 0.288 nan 8.150 nan 0.000 0.444 102 V N -0.510 119.349 119.914 -0.091 0.000 2.453 102 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 102 V C 2.774 178.714 176.094 -0.256 0.000 1.048 102 V CA 2.033 64.208 62.300 -0.209 0.000 1.049 102 V CB -0.634 30.899 31.823 -0.484 0.000 0.672 102 V HN 0.615 nan 8.190 nan 0.000 0.457 103 A N -0.027 122.659 122.820 -0.224 0.000 1.877 103 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 103 A C 2.116 179.617 177.584 -0.137 0.000 1.186 103 A CA 2.125 54.039 52.037 -0.206 0.000 0.620 103 A CB -0.592 18.315 19.000 -0.155 0.000 0.822 103 A HN 0.554 nan 8.150 nan 0.000 0.443 104 I N -0.953 119.567 120.570 -0.083 0.000 2.226 104 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 104 I C 2.693 178.775 176.117 -0.057 0.000 1.100 104 I CA 1.275 62.550 61.300 -0.042 0.000 1.374 104 I CB -0.378 37.608 38.000 -0.023 0.000 1.057 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 1.091 119.644 118.600 -0.079 0.000 2.429 105 c HA -0.140 4.430 4.570 -0.000 0.000 0.277 105 c C 2.748 176.779 174.090 -0.099 0.000 1.262 105 c CA 0.833 57.117 56.329 -0.074 0.000 1.733 105 c CB -1.003 41.463 42.510 -0.074 0.000 2.010 105 c HN 0.396 nan 8.230 nan 0.000 0.483 106 L N 0.270 121.385 121.223 -0.180 0.000 2.056 106 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 106 L C 3.060 179.880 176.870 -0.083 0.000 1.078 106 L CA 1.574 56.275 54.840 -0.232 0.000 0.749 106 L CB -0.892 40.816 42.059 -0.585 0.000 0.901 106 L HN 0.357 nan 8.230 nan 0.000 0.433 107 R N 0.929 121.386 120.500 -0.071 0.000 2.080 107 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 107 R C 1.998 178.303 176.300 0.008 0.000 1.137 107 R CA 1.892 57.987 56.100 -0.009 0.000 0.943 107 R CB -0.274 30.027 30.300 0.002 0.000 0.846 107 R HN 0.440 nan 8.270 nan 0.000 0.431 108 E N -0.122 120.076 120.200 -0.003 0.000 2.267 108 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 108 E C 0.957 177.568 176.600 0.018 0.000 0.998 108 E CA 0.803 57.207 56.400 0.006 0.000 0.830 108 E CB -0.033 29.665 29.700 -0.003 0.000 0.751 108 E HN 0.381 nan 8.360 nan 0.000 0.491 109 N N 0.039 118.752 118.700 0.023 0.000 2.204 109 N HA 0.108 4.848 4.740 -0.000 0.000 0.219 109 N C 1.209 176.779 175.510 0.099 0.000 1.151 109 N CA 0.005 53.083 53.050 0.048 0.000 0.867 109 N CB 0.580 39.085 38.487 0.029 0.000 1.043 109 N HN 0.149 nan 8.380 nan 0.000 0.516 110 L N 0.306 121.589 121.223 0.100 0.000 2.127 110 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 110 L C 2.394 179.346 176.870 0.138 0.000 1.089 110 L CA 1.299 56.218 54.840 0.133 0.000 0.757 110 L CB -0.491 41.606 42.059 0.063 0.000 0.899 110 L HN 0.202 nan 8.230 nan 0.000 0.434 111 G N -0.823 108.034 108.800 0.094 0.000 2.462 111 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 111 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 111 G C 1.464 176.426 174.900 0.102 0.000 1.121 111 G CA 1.347 46.497 45.100 0.082 0.000 0.758 111 G HN 0.479 nan 8.290 nan 0.000 0.559 112 T N -3.624 111.003 114.554 0.121 0.000 3.054 112 T HA 0.229 4.579 4.350 -0.000 0.000 0.255 112 T C 0.626 175.431 174.700 0.175 0.000 1.035 112 T CA -0.765 61.409 62.100 0.123 0.000 0.941 112 T CB -0.208 68.718 68.868 0.096 0.000 1.026 112 T HN 0.143 nan 8.240 nan 0.000 0.533 113 Y N 3.495 123.851 120.300 0.094 0.000 2.802 113 Y HA 0.226 4.776 4.550 -0.001 0.000 0.333 113 Y C 0.089 176.095 175.900 0.176 0.000 1.244 113 Y CA -0.327 57.848 58.100 0.124 0.000 1.558 113 Y CB 0.081 38.562 38.460 0.034 0.000 1.233 113 Y HN 0.168 nan 8.280 nan 0.000 0.547 114 N N 5.997 124.658 118.700 -0.064 0.000 2.443 114 N HA 0.150 4.890 4.740 -0.000 0.000 0.269 114 N C 0.229 175.636 175.510 -0.172 0.000 0.985 114 N CA -0.434 52.583 53.050 -0.055 0.000 0.921 114 N CB 1.278 39.669 38.487 -0.159 0.000 1.195 114 N HN 0.760 nan 8.380 nan 0.000 0.492 115 K N 1.848 122.252 120.400 0.006 0.000 2.211 115 K HA -0.188 4.131 4.320 -0.000 0.000 0.204 115 K C 1.459 177.955 176.600 -0.174 0.000 1.047 115 K CA 1.299 57.601 56.287 0.025 0.000 0.935 115 K CB 0.166 32.716 32.500 0.084 0.000 0.728 115 K HN 0.583 nan 8.250 nan 0.000 0.452 116 K N -0.223 119.994 120.400 -0.305 0.000 2.442 116 K HA -0.159 4.161 4.320 -0.000 0.000 0.198 116 K C 0.994 177.365 176.600 -0.382 0.000 1.044 116 K CA 1.406 57.485 56.287 -0.348 0.000 0.948 116 K CB -0.084 32.146 32.500 -0.450 0.000 0.762 116 K HN 0.289 nan 8.250 nan 0.000 0.472 117 Y N 0.185 120.219 120.300 -0.443 0.000 2.462 117 Y HA 0.191 4.742 4.550 0.000 0.000 0.261 117 Y C 2.423 177.866 175.900 -0.762 0.000 1.146 117 Y CA -0.568 57.102 58.100 -0.716 0.000 1.283 117 Y CB 0.327 38.037 38.460 -1.250 0.000 1.090 117 Y HN 0.038 nan 8.280 nan 0.000 0.526 118 R N 0.156 120.416 120.500 -0.399 0.000 2.081 118 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 118 R C -0.104 175.867 176.300 -0.549 0.000 1.131 118 R CA 1.130 57.028 56.100 -0.337 0.000 0.960 118 R CB -0.247 29.843 30.300 -0.351 0.000 0.856 118 R HN 0.239 nan 8.270 nan 0.000 0.436 119 Y N -0.781 119.559 120.300 0.067 0.000 2.408 119 Y HA 0.230 4.779 4.550 -0.001 0.000 0.324 119 Y C 0.388 176.387 175.900 0.165 0.000 1.302 119 Y CA -0.663 57.499 58.100 0.104 0.000 1.384 119 Y CB 0.900 39.402 38.460 0.069 0.000 1.367 119 Y HN 0.110 nan 8.280 nan 0.000 0.525 120 H N 1.255 120.466 119.070 0.235 0.000 2.690 120 H HA 0.559 5.114 4.556 -0.001 0.000 0.368 120 H C -2.061 173.336 175.328 0.114 0.000 1.150 120 H CA -0.888 55.238 56.048 0.131 0.000 1.174 120 H CB 2.093 31.934 29.762 0.133 0.000 1.684 120 H HN 0.584 nan 8.280 nan 0.000 0.538 121 L N 3.237 124.332 121.223 -0.214 0.000 2.614 121 L HA 0.383 4.723 4.340 -0.000 0.000 0.264 121 L C -0.260 176.463 176.870 -0.244 0.000 0.940 121 L CA -0.050 54.722 54.840 -0.112 0.000 0.903 121 L CB 0.875 42.970 42.059 0.060 0.000 1.306 121 L HN 0.807 nan 8.230 nan 0.000 0.410 122 K N 4.406 124.700 120.400 -0.177 0.000 2.374 122 K HA 0.444 4.764 4.320 -0.000 0.000 0.196 122 K C -2.162 174.387 176.600 -0.085 0.000 1.023 122 K CA 0.417 56.619 56.287 -0.141 0.000 1.103 122 K CB -1.063 31.375 32.500 -0.103 0.000 0.848 122 K HN 0.664 nan 8.250 nan 0.000 0.528 126 c N 4.448 123.072 118.600 0.041 0.000 2.227 126 c HA 0.393 4.963 4.570 -0.000 0.000 0.333 126 c C 0.908 175.007 174.090 0.016 0.000 1.145 126 c CA -0.878 55.465 56.329 0.023 0.000 1.643 126 c CB -1.277 41.234 42.510 0.001 0.000 2.185 126 c HN 0.125 nan 8.230 nan 0.000 0.497 130 A N 2.490 125.362 122.820 0.088 0.000 2.309 130 A HA 0.493 4.813 4.320 -0.000 0.000 0.298 130 A C -0.293 177.379 177.584 0.146 0.000 1.165 130 A CA -0.334 51.805 52.037 0.169 0.000 0.821 130 A CB 0.301 19.411 19.000 0.183 0.000 1.102 130 A HN 0.529 nan 8.150 nan 0.000 0.500 131 D N 2.354 122.874 120.400 0.200 0.000 2.382 131 D HA 0.282 4.922 4.640 -0.000 0.000 0.240 131 D C -2.099 174.285 176.300 0.141 0.000 1.146 131 D CA -0.587 53.503 54.000 0.149 0.000 0.897 131 D CB 0.222 41.107 40.800 0.141 0.000 1.197 131 D HN 0.284 nan 8.370 nan 0.000 0.432 132 P HA -0.042 nan 4.420 nan 0.000 0.262 132 P C 0.287 177.616 177.300 0.048 0.000 1.182 132 P CA -0.210 62.915 63.100 0.042 0.000 0.761 132 P CB 0.247 31.966 31.700 0.031 0.000 0.795 133 c N 0.000 118.595 118.600 -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 56.311 56.329 -0.029 0.000 1.963 133 c CB 0.000 42.434 42.510 -0.127 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568