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 2e66_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIIVYTTFPD WESAEKVVKT LLKERLIACA NLREHRAFYW WEGKIEEDKE DATA SEQUENCE VGAILKTREA LWEELKERIK ELHPYDVPAI IRIDVDDVNE DYLKWLIEET DATA SEQUENCE KK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 I N -0.803 119.795 120.570 0.048 0.000 2.969 2 I HA 0.782 4.948 4.170 -0.007 0.000 0.307 2 I C -1.559 174.585 176.117 0.046 0.000 1.149 2 I CA -1.152 60.155 61.300 0.011 0.000 1.008 2 I CB 2.374 40.345 38.000 -0.049 0.000 1.232 2 I HN 0.647 nan 8.210 nan 0.000 0.435 3 I N 4.053 124.635 120.570 0.020 0.000 2.441 3 I HA 0.502 4.669 4.170 -0.007 0.000 0.295 3 I C -0.333 175.820 176.117 0.060 0.000 0.994 3 I CA -0.826 60.510 61.300 0.061 0.000 1.144 3 I CB 1.859 39.884 38.000 0.042 0.000 1.314 3 I HN 0.375 nan 8.210 nan 0.000 0.445 4 V N 7.184 127.180 119.914 0.136 0.000 2.487 4 V HA 0.335 4.452 4.120 -0.007 0.000 0.298 4 V C -0.996 175.242 176.094 0.239 0.000 1.028 4 V CA -0.785 61.626 62.300 0.185 0.000 0.860 4 V CB 2.093 34.080 31.823 0.273 0.000 0.991 4 V HN 0.549 nan 8.190 nan 0.000 0.427 5 Y N 3.503 123.845 120.300 0.071 0.000 2.364 5 Y HA 0.746 5.292 4.550 -0.007 0.000 0.340 5 Y C -0.026 175.892 175.900 0.031 0.000 0.975 5 Y CA -0.228 57.902 58.100 0.050 0.000 1.089 5 Y CB 2.008 40.482 38.460 0.024 0.000 1.192 5 Y HN 0.695 nan 8.280 nan 0.000 0.454 6 T N 3.597 117.840 114.554 -0.518 0.000 2.868 6 T HA 0.599 4.945 4.350 -0.007 0.000 0.306 6 T C -1.158 173.091 174.700 -0.751 0.000 1.224 6 T CA -0.300 61.468 62.100 -0.553 0.000 1.012 6 T CB 1.133 69.803 68.868 -0.331 0.000 1.221 6 T HN 0.829 nan 8.240 nan 0.000 0.499 7 T N 0.764 114.946 114.554 -0.621 0.000 2.912 7 T HA 0.837 5.183 4.350 -0.007 0.000 0.288 7 T C -1.178 173.140 174.700 -0.637 0.000 1.030 7 T CA -0.568 61.251 62.100 -0.469 0.000 1.020 7 T CB 1.016 69.816 68.868 -0.114 0.000 1.056 7 T HN 0.364 nan 8.240 nan 0.000 0.480 8 F N 1.498 121.333 119.950 -0.192 0.000 2.593 8 F HA 0.533 5.057 4.527 -0.006 0.000 0.320 8 F C -1.604 174.033 175.800 -0.271 0.000 1.060 8 F CA -2.503 55.268 58.000 -0.382 0.000 0.940 8 F CB 2.218 40.961 39.000 -0.429 0.000 1.268 8 F HN 0.346 nan 8.300 nan 0.000 0.475 9 P HA -0.013 nan 4.420 nan 0.000 0.229 9 P C -0.793 176.486 177.300 -0.036 0.000 1.160 9 P CA 1.201 64.315 63.100 0.024 0.000 0.777 9 P CB 0.238 31.980 31.700 0.069 0.000 0.814 10 D N -4.546 115.803 120.400 -0.084 0.000 2.710 10 D HA 0.075 4.711 4.640 -0.007 0.000 0.276 10 D C 0.026 176.240 176.300 -0.142 0.000 1.267 10 D CA -0.814 53.136 54.000 -0.083 0.000 0.772 10 D CB -0.450 40.349 40.800 -0.002 0.000 1.299 10 D HN -0.269 nan 8.370 nan 0.000 0.421 11 W N 0.015 121.269 121.300 -0.076 0.000 2.374 11 W HA 0.006 4.662 4.660 -0.007 0.000 0.288 11 W C 2.225 178.656 176.519 -0.147 0.000 1.218 11 W CA 1.435 58.720 57.345 -0.100 0.000 1.245 11 W CB 0.014 29.433 29.460 -0.068 0.000 1.126 11 W HN 0.693 nan 8.180 nan 0.000 0.545 12 E N 0.347 120.598 120.200 0.085 0.000 2.031 12 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 12 E C 2.320 178.840 176.600 -0.135 0.000 0.994 12 E CA 2.287 58.681 56.400 -0.011 0.000 0.800 12 E CB -0.266 29.429 29.700 -0.009 0.000 0.752 12 E HN 0.174 nan 8.360 nan 0.000 0.447 13 S N 0.572 116.154 115.700 -0.197 0.000 2.368 13 S HA -0.093 4.373 4.470 -0.007 0.000 0.224 13 S C 2.217 176.414 174.600 -0.673 0.000 1.029 13 S CA 0.879 58.884 58.200 -0.326 0.000 0.988 13 S CB -0.424 62.617 63.200 -0.266 0.000 0.838 13 S HN 0.397 nan 8.310 nan 0.000 0.462 14 A N 2.200 124.525 122.820 -0.825 0.000 1.851 14 A HA -0.160 4.156 4.320 -0.007 0.000 0.216 14 A C 2.202 179.322 177.584 -0.773 0.000 1.195 14 A CA 1.747 52.951 52.037 -1.388 0.000 0.622 14 A CB -1.007 17.535 19.000 -0.764 0.000 0.831 14 A HN 0.624 nan 8.150 nan 0.000 0.444 15 E N -0.679 119.322 120.200 -0.332 0.000 2.118 15 E HA -0.225 4.121 4.350 -0.007 0.000 0.195 15 E C 2.137 178.630 176.600 -0.179 0.000 0.992 15 E CA 1.408 57.720 56.400 -0.147 0.000 0.804 15 E CB -0.123 29.578 29.700 0.002 0.000 0.741 15 E HN 0.645 nan 8.360 nan 0.000 0.458 16 K N 0.729 120.997 120.400 -0.221 0.000 2.002 16 K HA -0.162 4.154 4.320 -0.007 0.000 0.209 16 K C 2.102 178.592 176.600 -0.184 0.000 1.048 16 K CA 1.373 57.557 56.287 -0.173 0.000 0.930 16 K CB -0.028 32.372 32.500 -0.166 0.000 0.714 16 K HN -0.032 nan 8.250 nan 0.000 0.438 17 V N 0.883 120.621 119.914 -0.292 0.000 2.261 17 V HA -0.239 3.877 4.120 -0.007 0.000 0.246 17 V C 2.400 178.420 176.094 -0.122 0.000 1.047 17 V CA 1.645 63.821 62.300 -0.207 0.000 1.015 17 V CB -0.288 31.381 31.823 -0.256 0.000 0.642 17 V HN 0.180 nan 8.190 nan 0.000 0.446 18 V N -0.228 119.588 119.914 -0.163 0.000 2.332 18 V HA -0.304 3.812 4.120 -0.007 0.000 0.248 18 V C 2.467 178.546 176.094 -0.025 0.000 1.055 18 V CA 2.117 64.387 62.300 -0.051 0.000 1.038 18 V CB -0.714 31.082 31.823 -0.045 0.000 0.651 18 V HN 0.551 nan 8.190 nan 0.000 0.450 19 K N -0.584 119.788 120.400 -0.046 0.000 2.097 19 K HA -0.133 4.183 4.320 -0.007 0.000 0.205 19 K C 2.195 178.782 176.600 -0.021 0.000 1.050 19 K CA 1.755 58.029 56.287 -0.023 0.000 0.938 19 K CB -0.374 32.108 32.500 -0.030 0.000 0.718 19 K HN 0.469 nan 8.250 nan 0.000 0.442 20 T N 1.968 116.502 114.554 -0.034 0.000 2.777 20 T HA -0.043 4.303 4.350 -0.007 0.000 0.266 20 T C 1.864 176.557 174.700 -0.012 0.000 1.040 20 T CA 0.874 62.959 62.100 -0.025 0.000 1.141 20 T CB -0.095 68.753 68.868 -0.033 0.000 0.868 20 T HN 0.102 nan 8.240 nan 0.000 0.444 21 L N 0.326 121.547 121.223 -0.003 0.000 2.093 21 L HA -0.012 4.324 4.340 -0.007 0.000 0.208 21 L C 2.433 179.307 176.870 0.006 0.000 1.085 21 L CA 0.978 55.824 54.840 0.010 0.000 0.755 21 L CB -0.574 41.506 42.059 0.034 0.000 0.904 21 L HN 0.244 nan 8.230 nan 0.000 0.435 22 L N -0.328 120.899 121.223 0.008 0.000 2.005 22 L HA -0.208 4.128 4.340 -0.007 0.000 0.207 22 L C 2.678 179.544 176.870 -0.007 0.000 1.072 22 L CA 1.404 56.247 54.840 0.005 0.000 0.744 22 L CB -0.392 41.679 42.059 0.020 0.000 0.895 22 L HN 0.172 nan 8.230 nan 0.000 0.433 23 K N 0.046 120.443 120.400 -0.006 0.000 2.103 23 K HA -0.212 4.104 4.320 -0.007 0.000 0.207 23 K C 1.725 178.316 176.600 -0.015 0.000 1.048 23 K CA 1.541 57.822 56.287 -0.010 0.000 0.930 23 K CB -0.102 32.392 32.500 -0.011 0.000 0.716 23 K HN 0.380 nan 8.250 nan 0.000 0.444 24 E N 0.282 120.474 120.200 -0.014 0.000 2.502 24 E HA 0.026 4.372 4.350 -0.007 0.000 0.194 24 E C -0.343 176.244 176.600 -0.021 0.000 1.062 24 E CA -0.115 56.276 56.400 -0.016 0.000 0.867 24 E CB 0.160 29.852 29.700 -0.013 0.000 0.888 24 E HN 0.149 nan 8.360 nan 0.000 0.510 25 R N -0.065 120.419 120.500 -0.026 0.000 3.525 25 R HA -0.211 4.125 4.340 -0.007 0.000 0.276 25 R C 0.740 177.018 176.300 -0.036 0.000 1.116 25 R CA 0.136 56.211 56.100 -0.042 0.000 0.745 25 R CB -2.011 28.257 30.300 -0.054 0.000 1.185 25 R HN 0.292 nan 8.270 nan 0.000 0.454 26 L N 0.172 121.386 121.223 -0.015 0.000 2.418 26 L HA 0.146 4.482 4.340 -0.007 0.000 0.218 26 L C 1.385 178.263 176.870 0.013 0.000 1.125 26 L CA 0.877 55.717 54.840 0.000 0.000 0.835 26 L CB -0.007 42.058 42.059 0.010 0.000 0.953 26 L HN 0.308 nan 8.230 nan 0.000 0.454 27 I N -6.145 114.428 120.570 0.005 0.000 3.074 27 I HA 0.606 4.772 4.170 -0.007 0.000 0.310 27 I C 0.442 176.534 176.117 -0.042 0.000 1.153 27 I CA -0.818 60.489 61.300 0.011 0.000 0.993 27 I CB 1.972 40.008 38.000 0.061 0.000 1.237 27 I HN -0.283 nan 8.210 nan 0.000 0.443 28 A N 2.023 124.797 122.820 -0.076 0.000 2.140 28 A HA 0.466 4.782 4.320 -0.007 0.000 0.209 28 A C 0.622 178.218 177.584 0.019 0.000 1.181 28 A CA 0.466 52.375 52.037 -0.213 0.000 0.824 28 A CB -0.164 18.491 19.000 -0.574 0.000 0.879 28 A HN 0.869 nan 8.150 nan 0.000 0.480 29 C N -2.021 117.368 119.300 0.148 0.000 3.285 29 C HA 0.733 5.189 4.460 -0.007 0.000 0.325 29 C C -1.136 173.976 174.990 0.202 0.000 1.304 29 C CA 0.109 59.282 59.018 0.257 0.000 1.319 29 C CB 0.954 28.962 27.740 0.446 0.000 1.640 29 C HN 1.087 nan 8.230 nan 0.000 0.477 30 A N 3.518 126.450 122.820 0.187 0.000 2.455 30 A HA 0.805 5.121 4.320 -0.007 0.000 0.300 30 A C -1.222 176.463 177.584 0.168 0.000 1.040 30 A CA -0.516 51.622 52.037 0.169 0.000 0.697 30 A CB 1.064 20.148 19.000 0.140 0.000 1.265 30 A HN 0.911 nan 8.150 nan 0.000 0.407 31 N N 1.252 120.054 118.700 0.170 0.000 2.483 31 N HA 0.528 5.264 4.740 -0.007 0.000 0.267 31 N C -1.600 174.012 175.510 0.169 0.000 0.998 31 N CA -0.511 52.637 53.050 0.164 0.000 0.918 31 N CB 1.523 40.098 38.487 0.146 0.000 1.215 31 N HN 0.397 nan 8.380 nan 0.000 0.500 32 L N 2.761 124.091 121.223 0.178 0.000 2.325 32 L HA 0.600 4.936 4.340 -0.007 0.000 0.278 32 L C -0.094 176.875 176.870 0.164 0.000 1.023 32 L CA -0.524 54.380 54.840 0.106 0.000 0.811 32 L CB 1.203 43.266 42.059 0.008 0.000 1.249 32 L HN 0.616 nan 8.230 nan 0.000 0.431 33 R N 0.459 120.986 120.500 0.044 0.000 2.629 33 R HA 0.607 4.943 4.340 -0.007 0.000 0.266 33 R C -1.187 175.117 176.300 0.008 0.000 1.051 33 R CA -0.817 55.368 56.100 0.142 0.000 0.895 33 R CB 1.246 31.655 30.300 0.181 0.000 1.246 33 R HN 0.446 nan 8.270 nan 0.000 0.459 34 E N 2.753 122.995 120.200 0.070 0.000 2.371 34 E HA 0.224 4.570 4.350 -0.007 0.000 0.257 34 E C -0.368 176.259 176.600 0.046 0.000 1.134 34 E CA -0.409 55.962 56.400 -0.048 0.000 0.919 34 E CB 0.672 30.424 29.700 0.087 0.000 1.025 34 E HN 0.748 nan 8.360 nan 0.000 0.438 35 H N -1.119 117.984 119.070 0.056 0.000 2.967 35 H HA 0.412 4.964 4.556 -0.006 0.000 0.318 35 H C -1.016 174.347 175.328 0.059 0.000 1.375 35 H CA -1.151 54.945 56.048 0.081 0.000 1.132 35 H CB 1.063 30.889 29.762 0.106 0.000 1.848 35 H HN 0.331 nan 8.280 nan 0.000 0.524 36 R N 0.912 121.628 120.500 0.360 0.000 2.338 36 R HA 0.631 4.967 4.340 -0.007 0.000 0.317 36 R C -0.811 175.626 176.300 0.229 0.000 0.968 36 R CA -0.649 55.563 56.100 0.186 0.000 0.849 36 R CB 2.001 32.380 30.300 0.132 0.000 1.128 36 R HN 0.646 nan 8.270 nan 0.000 0.448 37 A N 3.731 126.594 122.820 0.072 0.000 2.305 37 A HA 0.711 5.027 4.320 -0.007 0.000 0.322 37 A C -1.029 176.468 177.584 -0.145 0.000 1.187 37 A CA -0.419 51.695 52.037 0.128 0.000 0.825 37 A CB 0.480 19.608 19.000 0.213 0.000 1.164 37 A HN 0.575 nan 8.150 nan 0.000 0.498 38 F N 1.758 121.816 119.950 0.180 0.000 2.518 38 F HA 0.644 5.173 4.527 0.003 0.000 0.323 38 F C -0.315 175.553 175.800 0.114 0.000 1.129 38 F CA -0.300 57.716 58.000 0.026 0.000 0.920 38 F CB 1.788 40.757 39.000 -0.051 0.000 1.160 38 F HN 0.679 nan 8.300 nan 0.000 0.440 39 Y N -1.000 119.320 120.300 0.034 0.000 2.713 39 Y HA 0.561 5.107 4.550 -0.007 0.000 0.335 39 Y C -1.834 174.080 175.900 0.024 0.000 1.222 39 Y CA -2.634 55.487 58.100 0.035 0.000 1.061 39 Y CB 0.620 39.116 38.460 0.060 0.000 1.314 39 Y HN 0.499 nan 8.280 nan 0.000 0.453 40 W N 2.417 123.872 121.300 0.259 0.000 2.311 40 W HA 0.301 4.955 4.660 -0.009 0.000 0.310 40 W C -0.613 176.168 176.519 0.437 0.000 1.274 40 W CA -0.201 57.268 57.345 0.206 0.000 1.215 40 W CB 0.894 30.451 29.460 0.161 0.000 1.227 40 W HN 0.594 nan 8.180 nan 0.000 0.523 41 W N 6.464 127.943 121.300 0.298 0.000 2.483 41 W HA 0.244 4.899 4.660 -0.008 0.000 0.291 41 W C -0.399 176.234 176.519 0.190 0.000 0.997 41 W CA -0.846 56.650 57.345 0.252 0.000 1.591 41 W CB 0.433 30.007 29.460 0.190 0.000 1.434 41 W HN 0.545 nan 8.180 nan 0.000 0.420 42 E N 2.772 122.875 120.200 -0.162 0.000 2.273 42 E HA -0.229 4.117 4.350 -0.007 0.000 0.177 42 E C 0.940 177.500 176.600 -0.067 0.000 1.511 42 E CA 1.001 57.240 56.400 -0.268 0.000 0.675 42 E CB -1.235 28.118 29.700 -0.578 0.000 1.094 42 E HN 0.964 nan 8.360 nan 0.000 0.348 43 G N 0.486 109.327 108.800 0.067 0.000 2.258 43 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.233 43 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.233 43 G C 0.256 175.389 174.900 0.388 0.000 1.006 43 G CA 0.568 45.743 45.100 0.125 0.000 0.620 43 G HN 0.407 nan 8.290 nan 0.000 0.511 44 K N 0.000 120.643 120.400 0.404 0.000 2.443 44 K HA 0.736 5.052 4.320 -0.007 0.000 0.251 44 K C -0.528 176.106 176.600 0.057 0.000 0.972 44 K CA -1.139 55.313 56.287 0.274 0.000 0.833 44 K CB 1.393 33.967 32.500 0.124 0.000 1.317 44 K HN 0.085 nan 8.250 nan 0.000 0.441 45 I N 3.825 124.206 120.570 -0.316 0.000 2.322 45 I HA 0.113 4.279 4.170 -0.007 0.000 0.292 45 I C 0.118 176.025 176.117 -0.350 0.000 1.060 45 I CA -0.234 60.742 61.300 -0.539 0.000 1.309 45 I CB 0.821 38.420 38.000 -0.668 0.000 1.415 45 I HN 0.426 nan 8.210 nan 0.000 0.492 46 E N 6.284 126.177 120.200 -0.512 0.000 2.227 46 E HA 0.433 4.779 4.350 -0.007 0.000 0.268 46 E C -0.751 175.482 176.600 -0.611 0.000 0.990 46 E CA -0.577 55.501 56.400 -0.536 0.000 0.856 46 E CB 2.282 31.606 29.700 -0.628 0.000 1.159 46 E HN 0.496 nan 8.360 nan 0.000 0.401 47 E N 1.126 121.078 120.200 -0.414 0.000 2.248 47 E HA 0.328 4.674 4.350 -0.007 0.000 0.267 47 E C -1.377 175.052 176.600 -0.284 0.000 0.877 47 E CA -0.496 55.611 56.400 -0.488 0.000 0.759 47 E CB 1.332 30.753 29.700 -0.465 0.000 1.182 47 E HN 0.259 nan 8.360 nan 0.000 0.418 48 D N 2.759 123.019 120.400 -0.233 0.000 2.837 48 D HA 0.206 4.842 4.640 -0.007 0.000 0.220 48 D C -1.206 175.044 176.300 -0.083 0.000 1.236 48 D CA -0.611 53.336 54.000 -0.089 0.000 0.838 48 D CB 1.863 42.678 40.800 0.025 0.000 1.647 48 D HN 0.283 nan 8.370 nan 0.000 0.486 49 K N 1.714 122.077 120.400 -0.062 0.000 2.258 49 K HA 0.380 4.696 4.320 -0.007 0.000 0.284 49 K C 0.060 176.604 176.600 -0.094 0.000 1.051 49 K CA -0.198 56.052 56.287 -0.061 0.000 0.923 49 K CB 1.649 34.132 32.500 -0.030 0.000 1.046 49 K HN 0.326 nan 8.250 nan 0.000 0.474 50 E N 1.032 121.100 120.200 -0.220 0.000 2.431 50 E HA 0.432 4.778 4.350 -0.007 0.000 0.268 50 E C -1.187 175.088 176.600 -0.541 0.000 0.953 50 E CA -1.111 55.092 56.400 -0.328 0.000 0.810 50 E CB 2.266 31.785 29.700 -0.301 0.000 1.369 50 E HN 0.097 nan 8.360 nan 0.000 0.440 51 V N 1.193 120.815 119.914 -0.487 0.000 2.407 51 V HA 0.447 4.563 4.120 -0.007 0.000 0.291 51 V C 0.125 176.031 176.094 -0.313 0.000 1.018 51 V CA -0.637 61.324 62.300 -0.564 0.000 0.842 51 V CB 1.357 32.680 31.823 -0.834 0.000 0.996 51 V HN 0.734 nan 8.190 nan 0.000 0.426 52 G N 3.382 112.076 108.800 -0.176 0.000 2.420 52 G HA2 0.655 4.611 3.960 -0.007 0.000 0.284 52 G HA3 0.655 4.611 3.960 -0.007 0.000 0.284 52 G C -0.348 174.618 174.900 0.111 0.000 1.177 52 G CA -0.064 45.103 45.100 0.112 0.000 0.841 52 G HN 1.095 nan 8.290 nan 0.000 0.527 53 A N 1.702 124.573 122.820 0.085 0.000 2.343 53 A HA 0.691 5.007 4.320 -0.007 0.000 0.308 53 A C -0.452 177.293 177.584 0.269 0.000 1.092 53 A CA -0.591 51.560 52.037 0.190 0.000 0.751 53 A CB 0.934 20.122 19.000 0.313 0.000 1.203 53 A HN 0.629 nan 8.150 nan 0.000 0.452 54 I N 3.769 124.508 120.570 0.281 0.000 2.328 54 I HA 0.288 4.454 4.170 -0.007 0.000 0.287 54 I C -0.662 175.583 176.117 0.212 0.000 1.012 54 I CA -0.149 61.318 61.300 0.278 0.000 1.195 54 I CB 1.045 39.170 38.000 0.208 0.000 1.350 54 I HN 0.494 nan 8.210 nan 0.000 0.464 55 L N 6.907 128.253 121.223 0.205 0.000 2.322 55 L HA 0.542 4.878 4.340 -0.007 0.000 0.279 55 L C -0.275 176.698 176.870 0.172 0.000 1.036 55 L CA -0.866 54.083 54.840 0.182 0.000 0.807 55 L CB 1.170 43.336 42.059 0.178 0.000 1.226 55 L HN 0.492 nan 8.230 nan 0.000 0.433 56 K N 1.896 122.401 120.400 0.174 0.000 2.394 56 K HA 0.647 4.963 4.320 -0.007 0.000 0.260 56 K C -0.534 176.146 176.600 0.133 0.000 0.967 56 K CA -0.424 55.972 56.287 0.183 0.000 0.855 56 K CB 2.361 35.027 32.500 0.276 0.000 1.101 56 K HN 0.596 nan 8.250 nan 0.000 0.433 57 T N 1.100 115.723 114.554 0.115 0.000 2.612 57 T HA 0.406 4.752 4.350 -0.007 0.000 0.296 57 T C -1.259 173.483 174.700 0.069 0.000 1.148 57 T CA -0.808 61.334 62.100 0.071 0.000 1.077 57 T CB 1.033 69.953 68.868 0.085 0.000 1.591 57 T HN 0.555 nan 8.240 nan 0.000 0.479 58 R N 0.773 121.306 120.500 0.055 0.000 2.643 58 R HA 0.514 4.850 4.340 -0.007 0.000 0.272 58 R C 0.731 177.081 176.300 0.083 0.000 0.995 58 R CA -0.673 55.459 56.100 0.053 0.000 1.032 58 R CB 0.797 31.113 30.300 0.026 0.000 1.126 58 R HN 0.590 nan 8.270 nan 0.000 0.505 59 E N 1.489 121.729 120.200 0.066 0.000 2.070 59 E HA -0.240 4.106 4.350 -0.007 0.000 0.197 59 E C 1.853 178.531 176.600 0.130 0.000 1.004 59 E CA 2.193 58.640 56.400 0.078 0.000 0.805 59 E CB -0.239 29.485 29.700 0.040 0.000 0.744 59 E HN 0.731 nan 8.360 nan 0.000 0.451 60 A N 0.310 123.185 122.820 0.091 0.000 2.076 60 A HA -0.125 4.191 4.320 -0.007 0.000 0.220 60 A C 1.862 179.504 177.584 0.096 0.000 1.160 60 A CA 1.035 53.123 52.037 0.085 0.000 0.653 60 A CB -0.447 18.583 19.000 0.049 0.000 0.801 60 A HN 0.217 nan 8.150 nan 0.000 0.455 61 L N -1.808 119.482 121.223 0.111 0.000 2.607 61 L HA 0.010 4.346 4.340 -0.007 0.000 0.228 61 L C 2.022 178.982 176.870 0.149 0.000 1.123 61 L CA -0.313 54.583 54.840 0.094 0.000 0.890 61 L CB -0.356 41.743 42.059 0.067 0.000 1.103 61 L HN 0.765 nan 8.230 nan 0.000 0.468 62 W N 2.023 123.329 121.300 0.011 0.000 2.315 62 W HA -0.242 4.414 4.660 -0.006 0.000 0.323 62 W C 1.938 178.465 176.519 0.013 0.000 1.233 62 W CA 1.516 58.870 57.345 0.015 0.000 1.267 62 W CB 0.158 29.628 29.460 0.017 0.000 1.160 62 W HN 0.175 nan 8.180 nan 0.000 0.474 63 E N 0.473 120.519 120.200 -0.257 0.000 2.049 63 E HA -0.304 4.042 4.350 -0.007 0.000 0.198 63 E C 1.889 178.303 176.600 -0.310 0.000 1.007 63 E CA 2.055 58.212 56.400 -0.405 0.000 0.809 63 E CB -0.966 28.640 29.700 -0.156 0.000 0.749 63 E HN 0.560 nan 8.360 nan 0.000 0.450 64 E N 0.300 120.407 120.200 -0.156 0.000 2.110 64 E HA -0.188 4.158 4.350 -0.007 0.000 0.193 64 E C 2.189 178.717 176.600 -0.121 0.000 0.988 64 E CA 0.730 57.064 56.400 -0.111 0.000 0.804 64 E CB -0.060 29.609 29.700 -0.053 0.000 0.745 64 E HN 0.074 nan 8.360 nan 0.000 0.458 65 L N 1.679 122.833 121.223 -0.116 0.000 2.027 65 L HA -0.147 4.189 4.340 -0.007 0.000 0.206 65 L C 2.318 179.087 176.870 -0.167 0.000 1.074 65 L CA 1.939 56.734 54.840 -0.076 0.000 0.745 65 L CB -0.571 41.507 42.059 0.032 0.000 0.898 65 L HN -0.005 nan 8.230 nan 0.000 0.433 66 K N -0.713 119.439 120.400 -0.412 0.000 2.032 66 K HA -0.219 4.097 4.320 -0.007 0.000 0.209 66 K C 1.955 178.392 176.600 -0.272 0.000 1.048 66 K CA 1.721 57.701 56.287 -0.512 0.000 0.927 66 K CB -0.073 31.827 32.500 -1.000 0.000 0.712 66 K HN 0.352 nan 8.250 nan 0.000 0.441 67 E N 0.481 120.537 120.200 -0.240 0.000 2.077 67 E HA -0.187 4.160 4.350 -0.007 0.000 0.193 67 E C 2.118 178.668 176.600 -0.082 0.000 0.989 67 E CA 0.996 57.312 56.400 -0.141 0.000 0.800 67 E CB -0.186 29.439 29.700 -0.124 0.000 0.746 67 E HN 0.190 nan 8.360 nan 0.000 0.452 68 R N 0.910 121.367 120.500 -0.072 0.000 2.081 68 R HA -0.004 4.332 4.340 -0.007 0.000 0.235 68 R C 2.357 178.655 176.300 -0.003 0.000 1.131 68 R CA 0.898 56.979 56.100 -0.031 0.000 0.960 68 R CB -0.584 29.701 30.300 -0.024 0.000 0.856 68 R HN 0.155 nan 8.270 nan 0.000 0.436 69 I N 0.462 121.033 120.570 0.001 0.000 2.226 69 I HA -0.308 3.858 4.170 -0.007 0.000 0.245 69 I C 2.056 178.220 176.117 0.078 0.000 1.100 69 I CA 1.470 62.809 61.300 0.065 0.000 1.374 69 I CB -0.248 37.795 38.000 0.072 0.000 1.057 69 I HN 0.201 nan 8.210 nan 0.000 0.413 70 K N 0.691 121.097 120.400 0.010 0.000 2.063 70 K HA -0.216 4.100 4.320 -0.007 0.000 0.208 70 K C 1.967 178.590 176.600 0.037 0.000 1.048 70 K CA 1.631 57.923 56.287 0.009 0.000 0.928 70 K CB -0.150 32.330 32.500 -0.034 0.000 0.713 70 K HN 0.421 nan 8.250 nan 0.000 0.442 71 E N 0.595 120.807 120.200 0.020 0.000 2.072 71 E HA -0.153 4.193 4.350 -0.007 0.000 0.191 71 E C 1.997 178.619 176.600 0.036 0.000 0.985 71 E CA 0.994 57.406 56.400 0.020 0.000 0.801 71 E CB -0.035 29.667 29.700 0.003 0.000 0.750 71 E HN 0.255 nan 8.360 nan 0.000 0.452 72 L N 0.156 121.406 121.223 0.045 0.000 2.307 72 L HA 0.033 4.369 4.340 -0.007 0.000 0.211 72 L C 1.464 178.367 176.870 0.054 0.000 1.099 72 L CA 0.017 54.878 54.840 0.034 0.000 0.816 72 L CB -0.258 41.810 42.059 0.016 0.000 0.952 72 L HN 0.185 nan 8.230 nan 0.000 0.455 73 H N 2.770 121.858 119.070 0.029 0.000 3.001 73 H HA -0.000 4.552 4.556 -0.007 0.000 0.334 73 H C -1.398 173.923 175.328 -0.012 0.000 1.034 73 H CA -0.986 55.078 56.048 0.027 0.000 1.420 73 H CB 1.415 31.166 29.762 -0.017 0.000 1.405 73 H HN -0.034 nan 8.280 nan 0.000 0.593 74 P HA -0.119 nan 4.420 nan 0.000 0.221 74 P C -0.237 177.185 177.300 0.203 0.000 1.150 74 P CA 0.977 64.090 63.100 0.021 0.000 0.800 74 P CB 0.251 31.861 31.700 -0.151 0.000 0.787 75 Y N 0.650 121.157 120.300 0.346 0.000 2.304 75 Y HA 0.147 4.693 4.550 -0.006 0.000 0.328 75 Y C 1.681 177.590 175.900 0.016 0.000 1.123 75 Y CA -1.283 56.865 58.100 0.080 0.000 1.218 75 Y CB 0.019 38.423 38.460 -0.095 0.000 1.207 75 Y HN -0.208 nan 8.280 nan 0.000 0.495 76 D N 1.342 121.844 120.400 0.171 0.000 2.224 76 D HA -0.029 4.607 4.640 -0.007 0.000 0.205 76 D C -0.151 176.176 176.300 0.045 0.000 0.965 76 D CA 1.142 55.199 54.000 0.096 0.000 0.852 76 D CB 0.383 41.238 40.800 0.092 0.000 0.947 76 D HN 0.199 nan 8.370 nan 0.000 0.494 77 V N 3.481 123.408 119.914 0.023 0.000 2.315 77 V HA 0.233 4.349 4.120 -0.007 0.000 0.265 77 V C -2.073 173.951 176.094 -0.116 0.000 1.019 77 V CA -1.087 61.194 62.300 -0.030 0.000 0.824 77 V CB 1.512 33.343 31.823 0.013 0.000 1.072 77 V HN 0.008 nan 8.190 nan 0.000 0.448 78 P HA 0.602 nan 4.420 nan 0.000 0.280 78 P C -0.723 176.421 177.300 -0.259 0.000 1.272 78 P CA -0.560 62.308 63.100 -0.387 0.000 0.819 78 P CB 1.987 33.084 31.700 -1.004 0.000 1.122 79 A N 1.490 124.156 122.820 -0.258 0.000 2.249 79 A HA 0.575 4.891 4.320 -0.007 0.000 0.314 79 A C 0.008 177.517 177.584 -0.124 0.000 1.290 79 A CA -0.699 51.251 52.037 -0.146 0.000 0.893 79 A CB -0.417 18.503 19.000 -0.134 0.000 1.165 79 A HN 0.447 nan 8.150 nan 0.000 0.530 80 I N 4.548 125.113 120.570 -0.008 0.000 2.502 80 I HA 0.267 4.433 4.170 -0.007 0.000 0.276 80 I C -0.817 175.459 176.117 0.264 0.000 1.057 80 I CA 0.040 61.404 61.300 0.108 0.000 1.163 80 I CB 0.740 38.793 38.000 0.089 0.000 1.288 80 I HN 0.500 nan 8.210 nan 0.000 0.479 81 I N 5.332 126.020 120.570 0.197 0.000 2.315 81 I HA 0.359 4.525 4.170 -0.007 0.000 0.291 81 I C 0.397 176.542 176.117 0.047 0.000 1.006 81 I CA -0.447 60.942 61.300 0.149 0.000 1.265 81 I CB 1.185 39.282 38.000 0.162 0.000 1.387 81 I HN 0.526 nan 8.210 nan 0.000 0.475 82 R N 7.832 128.209 120.500 -0.204 0.000 2.294 82 R HA 0.660 4.996 4.340 -0.007 0.000 0.319 82 R C -1.347 174.778 176.300 -0.292 0.000 0.984 82 R CA -0.396 55.408 56.100 -0.494 0.000 0.861 82 R CB 0.873 30.352 30.300 -1.369 0.000 1.104 82 R HN 0.643 nan 8.270 nan 0.000 0.451 83 I N 4.194 124.650 120.570 -0.191 0.000 2.468 83 I HA 0.186 4.352 4.170 -0.007 0.000 0.284 83 I C -0.867 175.183 176.117 -0.112 0.000 1.038 83 I CA -1.006 60.218 61.300 -0.127 0.000 1.083 83 I CB 2.004 39.960 38.000 -0.074 0.000 1.223 83 I HN 0.614 nan 8.210 nan 0.000 0.443 84 D N 4.839 125.169 120.400 -0.118 0.000 2.399 84 D HA 0.173 4.809 4.640 -0.007 0.000 0.241 84 D C -0.247 176.026 176.300 -0.045 0.000 1.133 84 D CA 0.164 54.114 54.000 -0.083 0.000 0.890 84 D CB 1.402 42.152 40.800 -0.083 0.000 1.201 84 D HN 0.044 nan 8.370 nan 0.000 0.432 85 V N 3.196 123.097 119.914 -0.021 0.000 2.383 85 V HA 0.041 4.157 4.120 -0.007 0.000 0.275 85 V C 0.962 177.053 176.094 -0.005 0.000 1.036 85 V CA -0.284 62.012 62.300 -0.007 0.000 0.889 85 V CB 1.396 33.230 31.823 0.018 0.000 0.985 85 V HN 0.539 nan 8.190 nan 0.000 0.459 86 D N 2.643 123.037 120.400 -0.011 0.000 2.219 86 D HA -0.023 4.613 4.640 -0.007 0.000 0.205 86 D C 0.315 176.615 176.300 0.001 0.000 0.970 86 D CA 1.278 55.273 54.000 -0.008 0.000 0.851 86 D CB 0.534 41.326 40.800 -0.013 0.000 0.943 86 D HN 0.639 nan 8.370 nan 0.000 0.488 87 D N -0.998 119.405 120.400 0.005 0.000 2.685 87 D HA 0.291 4.927 4.640 -0.007 0.000 0.236 87 D C -1.838 174.471 176.300 0.015 0.000 1.233 87 D CA -0.559 53.449 54.000 0.013 0.000 0.760 87 D CB 2.103 42.908 40.800 0.007 0.000 1.410 87 D HN -0.175 nan 8.370 nan 0.000 0.439 88 V N 1.891 121.825 119.914 0.033 0.000 3.147 88 V HA 0.484 4.600 4.120 -0.007 0.000 0.299 88 V C -1.394 174.738 176.094 0.063 0.000 1.302 88 V CA -0.873 61.450 62.300 0.038 0.000 1.015 88 V CB 2.126 33.998 31.823 0.082 0.000 1.086 88 V HN 0.740 nan 8.190 nan 0.000 0.437 89 N N 3.258 121.992 118.700 0.057 0.000 2.454 89 N HA -0.027 4.709 4.740 -0.007 0.000 0.260 89 N C 0.758 176.345 175.510 0.128 0.000 1.218 89 N CA 0.668 53.764 53.050 0.076 0.000 0.904 89 N CB 1.261 39.783 38.487 0.059 0.000 1.065 89 N HN 0.948 nan 8.380 nan 0.000 0.462 90 E N 1.502 121.760 120.200 0.096 0.000 2.130 90 E HA -0.276 4.070 4.350 -0.007 0.000 0.196 90 E C 0.461 177.132 176.600 0.120 0.000 0.998 90 E CA 1.682 58.141 56.400 0.097 0.000 0.806 90 E CB -0.142 29.598 29.700 0.065 0.000 0.738 90 E HN 0.581 nan 8.360 nan 0.000 0.459 91 D N -0.720 119.752 120.400 0.120 0.000 2.178 91 D HA -0.137 4.499 4.640 -0.007 0.000 0.202 91 D C 1.601 178.010 176.300 0.182 0.000 0.974 91 D CA 1.051 55.125 54.000 0.123 0.000 0.841 91 D CB -0.248 40.607 40.800 0.091 0.000 0.953 91 D HN 0.340 nan 8.370 nan 0.000 0.478 92 Y N 1.138 121.500 120.300 0.104 0.000 2.200 92 Y HA -0.162 4.384 4.550 -0.006 0.000 0.290 92 Y C 2.128 178.186 175.900 0.263 0.000 1.137 92 Y CA 0.845 59.047 58.100 0.170 0.000 1.163 92 Y CB -0.241 38.282 38.460 0.106 0.000 0.988 92 Y HN -0.111 nan 8.280 nan 0.000 0.518 93 L N 1.125 122.525 121.223 0.295 0.000 2.046 93 L HA -0.199 4.137 4.340 -0.007 0.000 0.208 93 L C 2.137 179.052 176.870 0.074 0.000 1.077 93 L CA 1.884 56.831 54.840 0.179 0.000 0.747 93 L CB -0.814 41.340 42.059 0.158 0.000 0.896 93 L HN 0.130 nan 8.230 nan 0.000 0.432 94 K N -1.567 118.887 120.400 0.090 0.000 2.063 94 K HA -0.267 4.049 4.320 -0.007 0.000 0.208 94 K C 1.940 178.563 176.600 0.038 0.000 1.048 94 K CA 2.026 58.347 56.287 0.057 0.000 0.928 94 K CB -0.595 31.950 32.500 0.074 0.000 0.713 94 K HN 0.530 nan 8.250 nan 0.000 0.442 95 W N 1.886 123.110 121.300 -0.125 0.000 2.355 95 W HA -0.195 4.461 4.660 -0.007 0.000 0.309 95 W C 1.824 178.225 176.519 -0.197 0.000 1.206 95 W CA 1.212 58.456 57.345 -0.169 0.000 1.284 95 W CB -0.519 28.796 29.460 -0.241 0.000 1.145 95 W HN 0.022 nan 8.180 nan 0.000 0.502 96 L N 0.539 121.505 121.223 -0.429 0.000 2.042 96 L HA -0.202 4.134 4.340 -0.007 0.000 0.210 96 L C 2.407 179.033 176.870 -0.407 0.000 1.076 96 L CA 2.067 56.529 54.840 -0.629 0.000 0.749 96 L CB -0.571 41.327 42.059 -0.269 0.000 0.893 96 L HN 0.090 nan 8.230 nan 0.000 0.432 97 I N -0.275 120.164 120.570 -0.218 0.000 2.252 97 I HA -0.263 3.903 4.170 -0.007 0.000 0.245 97 I C 2.507 178.520 176.117 -0.172 0.000 1.102 97 I CA 1.292 62.506 61.300 -0.143 0.000 1.385 97 I CB -0.285 37.676 38.000 -0.065 0.000 1.064 97 I HN 0.352 nan 8.210 nan 0.000 0.414 98 E N 1.242 121.324 120.200 -0.197 0.000 2.110 98 E HA -0.225 4.121 4.350 -0.007 0.000 0.193 98 E C 1.934 178.393 176.600 -0.235 0.000 0.988 98 E CA 1.411 57.708 56.400 -0.173 0.000 0.804 98 E CB -0.018 29.607 29.700 -0.125 0.000 0.745 98 E HN 0.305 nan 8.360 nan 0.000 0.458 99 E N 0.087 120.037 120.200 -0.416 0.000 2.371 99 E HA 0.010 4.356 4.350 -0.007 0.000 0.194 99 E C 0.459 176.891 176.600 -0.280 0.000 1.012 99 E CA 0.882 57.036 56.400 -0.409 0.000 0.860 99 E CB -0.169 29.095 29.700 -0.727 0.000 0.811 99 E HN 0.403 nan 8.360 nan 0.000 0.502 100 T N -0.311 114.095 114.554 -0.246 0.000 2.934 100 T HA 0.385 4.731 4.350 -0.007 0.000 0.283 100 T C 0.270 174.910 174.700 -0.101 0.000 1.005 100 T CA -1.101 60.907 62.100 -0.153 0.000 1.041 100 T CB 1.753 70.544 68.868 -0.129 0.000 1.042 100 T HN -0.033 nan 8.240 nan 0.000 0.505 101 K N 1.382 121.741 120.400 -0.068 0.000 2.485 101 K HA 0.196 4.512 4.320 -0.007 0.000 0.277 101 K C -0.001 176.576 176.600 -0.039 0.000 0.990 101 K CA -0.515 55.744 56.287 -0.047 0.000 0.994 101 K CB 0.703 33.183 32.500 -0.033 0.000 0.906 101 K HN 0.620 nan 8.250 nan 0.000 0.488 102 K N 0.000 120.380 120.400 -0.033 0.000 2.780 102 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 102 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 102 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543