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 2d45_1_B DATA FIRST_RESID 3 DATA SEQUENCE NKTYEISSAE WEVXNIIWXK KYASANNIIE EIQXQKDWSP KTIRTLITRL DATA SEQUENCE YKKGFIDRKK DNKIFQYYSL VEESDIKYKT SKNFINKVYK GGFNSLVLNF DATA SEQUENCE VEKEDLSQDE IEELRNILN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.446 175.510 -0.106 0.000 1.280 3 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 3 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 4 K N 1.268 121.582 120.400 -0.142 0.000 2.367 4 K HA 0.496 4.816 4.320 -0.000 0.000 0.263 4 K C -0.682 175.701 176.600 -0.361 0.000 1.000 4 K CA -0.410 55.716 56.287 -0.268 0.000 0.891 4 K CB 1.473 33.823 32.500 -0.251 0.000 1.117 4 K HN 0.324 nan 8.250 nan 0.000 0.443 5 T N 2.341 116.670 114.554 -0.375 0.000 2.824 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 5 T C -0.981 173.484 174.700 -0.392 0.000 0.995 5 T CA -0.405 61.532 62.100 -0.272 0.000 1.009 5 T CB 0.396 69.196 68.868 -0.113 0.000 0.955 5 T HN 0.233 nan 8.240 nan 0.000 0.452 6 Y N 1.764 122.050 120.300 -0.024 0.000 2.341 6 Y HA 0.406 4.955 4.550 -0.001 0.000 0.338 6 Y C 0.778 176.756 175.900 0.131 0.000 0.965 6 Y CA -1.126 56.977 58.100 0.006 0.000 1.108 6 Y CB 1.249 39.657 38.460 -0.087 0.000 1.180 6 Y HN 0.627 nan 8.280 nan 0.000 0.458 7 E N 3.014 123.429 120.200 0.358 0.000 2.239 7 E HA 0.470 4.820 4.350 -0.000 0.000 0.261 7 E C -1.003 175.754 176.600 0.262 0.000 1.016 7 E CA -1.151 55.427 56.400 0.297 0.000 0.882 7 E CB 2.511 32.323 29.700 0.187 0.000 1.190 7 E HN 0.570 nan 8.360 nan 0.000 0.415 8 I N 0.818 121.398 120.570 0.016 0.000 2.330 8 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 8 I C -0.172 175.860 176.117 -0.140 0.000 1.001 8 I CA -0.291 60.844 61.300 -0.275 0.000 1.193 8 I CB 1.152 38.568 38.000 -0.973 0.000 1.345 8 I HN 0.380 nan 8.210 nan 0.000 0.461 9 S N 4.265 119.941 115.700 -0.041 0.000 2.560 9 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 9 S C 1.509 176.231 174.600 0.203 0.000 1.327 9 S CA 0.271 58.517 58.200 0.078 0.000 1.055 9 S CB 0.970 64.197 63.200 0.045 0.000 0.868 9 S HN 0.865 nan 8.310 nan 0.000 0.506 10 S N 4.247 120.131 115.700 0.307 0.000 2.419 10 S HA -0.111 4.359 4.470 -0.000 0.000 0.235 10 S C 1.936 176.726 174.600 0.317 0.000 1.019 10 S CA 0.907 59.340 58.200 0.388 0.000 0.982 10 S CB -0.821 62.509 63.200 0.218 0.000 0.789 10 S HN 0.934 nan 8.310 nan 0.000 0.490 11 A N 2.050 124.998 122.820 0.214 0.000 1.872 11 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 11 A C 2.179 179.812 177.584 0.083 0.000 1.187 11 A CA 1.145 53.291 52.037 0.181 0.000 0.614 11 A CB -0.613 18.425 19.000 0.064 0.000 0.826 11 A HN 0.578 nan 8.150 nan 0.000 0.442 12 E N -1.168 119.041 120.200 0.015 0.000 2.085 12 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 12 E C 1.705 178.314 176.600 0.015 0.000 0.994 12 E CA 1.278 57.638 56.400 -0.067 0.000 0.801 12 E CB -0.314 29.304 29.700 -0.137 0.000 0.743 12 E HN 0.803 nan 8.360 nan 0.000 0.453 13 W N 1.854 123.153 121.300 -0.001 0.000 2.292 13 W HA -0.268 4.392 4.660 -0.000 0.000 0.304 13 W C 2.301 178.877 176.519 0.096 0.000 1.228 13 W CA 1.129 58.504 57.345 0.051 0.000 1.241 13 W CB -0.003 29.489 29.460 0.053 0.000 1.142 13 W HN 0.090 nan 8.180 nan 0.000 0.520 14 E N -0.182 120.235 120.200 0.362 0.000 2.058 14 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 14 E C 1.389 178.123 176.600 0.222 0.000 0.997 14 E CA 0.934 57.509 56.400 0.293 0.000 0.801 14 E CB -1.387 28.514 29.700 0.335 0.000 0.746 14 E HN 0.059 nan 8.360 nan 0.000 0.450 18 I N 2.107 122.822 120.570 0.242 0.000 2.400 18 I HA 0.077 4.247 4.170 -0.000 0.000 0.248 18 I C 2.251 178.476 176.117 0.179 0.000 1.109 18 I CA 0.679 62.084 61.300 0.175 0.000 1.425 18 I CB -0.770 37.303 38.000 0.122 0.000 1.094 18 I HN 0.067 nan 8.210 nan 0.000 0.425 19 I N -0.566 120.099 120.570 0.158 0.000 2.072 19 I HA -0.247 3.923 4.170 -0.000 0.000 0.235 19 I C 1.626 177.876 176.117 0.222 0.000 1.058 19 I CA 0.892 62.267 61.300 0.126 0.000 1.320 19 I CB -0.586 37.410 38.000 -0.007 0.000 1.047 19 I HN 0.141 nan 8.210 nan 0.000 0.397 23 K N -0.561 119.965 120.400 0.210 0.000 9.127 23 K HA -0.283 4.036 4.320 -0.000 0.000 0.501 23 K C 0.041 176.831 176.600 0.316 0.000 0.371 23 K CA 2.069 58.489 56.287 0.223 0.000 1.951 23 K CB -1.247 31.342 32.500 0.147 0.000 0.721 23 K HN 0.392 nan 8.250 nan 0.000 1.023 24 Y N 0.409 120.774 120.300 0.109 0.000 2.387 24 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 24 Y C -0.028 175.933 175.900 0.102 0.000 1.067 24 Y CA -0.468 57.683 58.100 0.085 0.000 1.114 24 Y CB 2.055 40.534 38.460 0.032 0.000 1.208 24 Y HN 0.341 nan 8.280 nan 0.000 0.458 25 A N 2.606 125.520 122.820 0.157 0.000 2.532 25 A HA 0.472 4.792 4.320 -0.000 0.000 0.296 25 A C -0.959 176.692 177.584 0.111 0.000 1.058 25 A CA -0.634 51.475 52.037 0.120 0.000 0.729 25 A CB 0.874 19.954 19.000 0.132 0.000 1.285 25 A HN 0.691 nan 8.150 nan 0.000 0.396 26 S N 1.454 117.199 115.700 0.074 0.000 2.713 26 S HA 0.769 5.239 4.470 -0.000 0.000 0.277 26 S C 1.475 176.117 174.600 0.070 0.000 1.168 26 S CA 0.075 58.334 58.200 0.099 0.000 0.994 26 S CB 1.132 64.357 63.200 0.041 0.000 1.054 26 S HN 2.153 nan 8.310 nan 0.000 0.555 27 A N 1.989 124.855 122.820 0.076 0.000 1.849 27 A HA -0.193 4.126 4.320 -0.000 0.000 0.216 27 A C 2.083 179.637 177.584 -0.049 0.000 1.225 27 A CA 1.965 53.984 52.037 -0.030 0.000 0.653 27 A CB -1.728 17.265 19.000 -0.012 0.000 0.844 27 A HN 0.902 nan 8.150 nan 0.000 0.453 28 N N 0.066 118.753 118.700 -0.021 0.000 2.120 28 N HA -0.167 4.572 4.740 -0.000 0.000 0.188 28 N C 1.635 177.146 175.510 0.002 0.000 1.024 28 N CA 1.345 54.387 53.050 -0.012 0.000 0.852 28 N CB -0.806 37.678 38.487 -0.005 0.000 1.003 28 N HN 0.645 nan 8.380 nan 0.000 0.424 29 N N 0.973 119.680 118.700 0.012 0.000 2.111 29 N HA -0.179 4.560 4.740 -0.000 0.000 0.197 29 N C 1.755 177.282 175.510 0.028 0.000 1.011 29 N CA 1.041 54.107 53.050 0.027 0.000 0.880 29 N CB -0.084 38.426 38.487 0.038 0.000 1.031 29 N HN 0.242 nan 8.380 nan 0.000 0.444 30 I N 0.714 121.291 120.570 0.011 0.000 2.233 30 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 30 I C 2.110 178.243 176.117 0.027 0.000 1.093 30 I CA 0.763 62.072 61.300 0.014 0.000 1.380 30 I CB -0.246 37.735 38.000 -0.032 0.000 1.067 30 I HN 0.131 nan 8.210 nan 0.000 0.413 31 I N 0.936 121.513 120.570 0.012 0.000 2.118 31 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 31 I C 2.492 178.637 176.117 0.047 0.000 1.070 31 I CA 1.770 63.090 61.300 0.033 0.000 1.327 31 I CB -0.623 37.387 38.000 0.017 0.000 1.034 31 I HN 0.259 nan 8.210 nan 0.000 0.405 32 E N 0.633 120.854 120.200 0.034 0.000 2.086 32 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 32 E C 2.059 178.686 176.600 0.044 0.000 1.012 32 E CA 1.474 57.895 56.400 0.035 0.000 0.812 32 E CB -0.106 29.611 29.700 0.029 0.000 0.743 32 E HN 0.409 nan 8.360 nan 0.000 0.453 33 E N -0.175 120.055 120.200 0.050 0.000 2.418 33 E HA -0.088 4.262 4.350 -0.000 0.000 0.197 33 E C 1.871 178.516 176.600 0.074 0.000 1.026 33 E CA 0.569 57.004 56.400 0.060 0.000 0.862 33 E CB 0.207 29.946 29.700 0.066 0.000 0.799 33 E HN 0.403 nan 8.360 nan 0.000 0.518 34 I N 0.097 120.720 120.570 0.088 0.000 3.172 34 I HA -0.062 4.108 4.170 -0.000 0.000 0.278 34 I C 1.360 177.537 176.117 0.099 0.000 1.174 34 I CA 0.095 61.469 61.300 0.124 0.000 1.445 34 I CB 0.370 38.487 38.000 0.195 0.000 1.175 34 I HN -0.015 nan 8.210 nan 0.000 0.447 38 K N 0.443 120.793 120.400 -0.083 0.000 2.507 38 K HA 0.334 4.654 4.320 -0.000 0.000 0.284 38 K C -1.650 174.827 176.600 -0.204 0.000 1.038 38 K CA -0.296 55.848 56.287 -0.238 0.000 0.903 38 K CB 1.415 33.681 32.500 -0.389 0.000 1.531 38 K HN 0.119 nan 8.250 nan 0.000 0.430 39 D N 0.425 120.607 120.400 -0.364 0.000 2.517 39 D HA 0.280 4.920 4.640 -0.000 0.000 0.263 39 D C -0.922 175.251 176.300 -0.211 0.000 1.233 39 D CA -0.390 53.483 54.000 -0.211 0.000 0.849 39 D CB 0.394 41.088 40.800 -0.177 0.000 1.261 39 D HN 0.204 nan 8.370 nan 0.000 0.516 40 W N 0.699 122.002 121.300 0.005 0.000 3.207 40 W HA 0.562 5.221 4.660 -0.000 0.000 0.340 40 W C 0.295 176.813 176.519 -0.001 0.000 1.336 40 W CA -1.132 56.215 57.345 0.003 0.000 1.097 40 W CB 1.167 30.629 29.460 0.004 0.000 1.671 40 W HN 0.144 nan 8.180 nan 0.000 0.636 41 S N 2.080 117.945 115.700 0.275 0.000 2.525 41 S HA 0.326 4.796 4.470 -0.000 0.000 0.290 41 S C -1.225 173.431 174.600 0.094 0.000 1.152 41 S CA -1.701 56.579 58.200 0.133 0.000 1.072 41 S CB 1.347 64.600 63.200 0.088 0.000 1.027 41 S HN 0.124 nan 8.310 nan 0.000 0.500 42 P HA -0.088 nan 4.420 nan 0.000 0.227 42 P C 0.563 177.859 177.300 -0.007 0.000 1.145 42 P CA 0.882 63.997 63.100 0.026 0.000 0.769 42 P CB 0.189 31.899 31.700 0.016 0.000 0.769 43 K N -0.672 119.726 120.400 -0.004 0.000 2.141 43 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 43 K C 2.151 178.718 176.600 -0.055 0.000 1.045 43 K CA 1.086 57.356 56.287 -0.028 0.000 0.971 43 K CB -1.292 31.198 32.500 -0.015 0.000 0.795 43 K HN 0.075 nan 8.250 nan 0.000 0.459 44 T N 2.864 117.392 114.554 -0.043 0.000 2.653 44 T HA -0.136 4.213 4.350 -0.000 0.000 0.268 44 T C 2.090 176.661 174.700 -0.214 0.000 1.035 44 T CA 1.440 63.469 62.100 -0.117 0.000 1.154 44 T CB -0.263 68.544 68.868 -0.103 0.000 0.862 44 T HN 0.099 nan 8.240 nan 0.000 0.441 45 I N 0.448 120.919 120.570 -0.165 0.000 2.133 45 I HA -0.156 4.014 4.170 -0.000 0.000 0.238 45 I C 2.826 178.835 176.117 -0.180 0.000 1.074 45 I CA 1.300 62.480 61.300 -0.199 0.000 1.342 45 I CB -0.373 37.580 38.000 -0.079 0.000 1.053 45 I HN 0.090 nan 8.210 nan 0.000 0.404 46 R N 0.760 121.179 120.500 -0.135 0.000 2.153 46 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 46 R C 2.205 178.413 176.300 -0.155 0.000 1.158 46 R CA 2.360 58.369 56.100 -0.152 0.000 0.975 46 R CB -0.568 29.666 30.300 -0.111 0.000 0.871 46 R HN 0.297 nan 8.270 nan 0.000 0.450 47 T N 0.892 115.365 114.554 -0.135 0.000 2.684 47 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 47 T C 1.682 176.299 174.700 -0.138 0.000 1.036 47 T CA 1.581 63.610 62.100 -0.118 0.000 1.148 47 T CB -0.170 68.629 68.868 -0.115 0.000 0.863 47 T HN 0.184 nan 8.240 nan 0.000 0.436 48 L N 0.268 121.375 121.223 -0.193 0.000 2.042 48 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 48 L C 2.460 179.231 176.870 -0.165 0.000 1.076 48 L CA 1.233 55.952 54.840 -0.201 0.000 0.749 48 L CB -0.712 41.174 42.059 -0.289 0.000 0.893 48 L HN 0.305 nan 8.230 nan 0.000 0.432 49 I N -0.515 119.936 120.570 -0.198 0.000 2.058 49 I HA -0.323 3.847 4.170 -0.000 0.000 0.235 49 I C 2.576 178.627 176.117 -0.110 0.000 1.053 49 I CA 1.855 63.013 61.300 -0.237 0.000 1.313 49 I CB -0.829 36.908 38.000 -0.438 0.000 1.039 49 I HN 0.250 nan 8.210 nan 0.000 0.396 50 T N 1.052 115.555 114.554 -0.085 0.000 2.564 50 T HA -0.267 4.083 4.350 -0.000 0.000 0.264 50 T C 2.016 176.760 174.700 0.074 0.000 1.100 50 T CA 1.656 63.785 62.100 0.049 0.000 1.171 50 T CB -0.415 68.461 68.868 0.013 0.000 0.863 50 T HN 0.242 nan 8.240 nan 0.000 0.430 51 R N 0.741 121.235 120.500 -0.010 0.000 2.133 51 R HA -0.106 4.233 4.340 -0.000 0.000 0.245 51 R C 2.532 178.819 176.300 -0.023 0.000 1.137 51 R CA 1.351 57.428 56.100 -0.039 0.000 0.947 51 R CB -1.255 29.005 30.300 -0.066 0.000 0.865 51 R HN 0.433 nan 8.270 nan 0.000 0.437 52 L N -0.387 120.837 121.223 0.002 0.000 2.129 52 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 52 L C 2.486 179.420 176.870 0.106 0.000 1.087 52 L CA 1.593 56.470 54.840 0.061 0.000 0.757 52 L CB -0.686 41.373 42.059 -0.000 0.000 0.896 52 L HN 0.211 nan 8.230 nan 0.000 0.434 53 Y N 1.280 121.572 120.300 -0.013 0.000 2.200 53 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 53 Y C 2.559 178.413 175.900 -0.076 0.000 1.137 53 Y CA 1.541 59.646 58.100 0.009 0.000 1.163 53 Y CB -0.085 38.450 38.460 0.125 0.000 0.988 53 Y HN 0.023 nan 8.280 nan 0.000 0.518 54 K N -0.006 120.353 120.400 -0.067 0.000 2.217 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 54 K C 1.914 178.299 176.600 -0.358 0.000 1.051 54 K CA 1.194 57.340 56.287 -0.234 0.000 0.952 54 K CB -0.060 32.359 32.500 -0.135 0.000 0.736 54 K HN 0.285 nan 8.250 nan 0.000 0.453 55 K N 0.037 120.223 120.400 -0.357 0.000 2.217 55 K HA -0.028 4.291 4.320 -0.000 0.000 0.202 55 K C 0.668 176.948 176.600 -0.534 0.000 1.051 55 K CA 0.759 56.729 56.287 -0.528 0.000 0.952 55 K CB 0.132 32.447 32.500 -0.308 0.000 0.736 55 K HN 0.332 nan 8.250 nan 0.000 0.453 56 G N 0.876 109.420 108.800 -0.425 0.000 2.452 56 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.275 56 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.275 56 G C 0.072 174.653 174.900 -0.532 0.000 1.131 56 G CA -0.330 44.507 45.100 -0.438 0.000 1.031 56 G HN 0.310 nan 8.290 nan 0.000 0.511 57 F N -0.581 119.259 119.950 -0.183 0.000 2.740 57 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 57 F C 1.592 177.247 175.800 -0.241 0.000 1.098 57 F CA 0.361 58.232 58.000 -0.215 0.000 1.258 57 F CB 0.444 39.287 39.000 -0.263 0.000 1.061 57 F HN 0.432 nan 8.300 nan 0.000 0.598 58 I N -3.379 117.191 120.570 -0.000 0.000 3.239 58 I HA 0.682 4.852 4.170 -0.000 0.000 0.314 58 I C -1.452 174.663 176.117 -0.003 0.000 1.126 58 I CA -0.927 60.347 61.300 -0.043 0.000 0.973 58 I CB 1.987 40.038 38.000 0.085 0.000 1.252 58 I HN -0.320 nan 8.210 nan 0.000 0.463 59 D N -0.002 120.342 120.400 -0.093 0.000 2.579 59 D HA 0.527 5.167 4.640 -0.000 0.000 0.257 59 D C -1.216 175.188 176.300 0.174 0.000 1.176 59 D CA -0.619 53.400 54.000 0.032 0.000 0.914 59 D CB 2.506 43.096 40.800 -0.351 0.000 1.431 59 D HN 0.773 nan 8.370 nan 0.000 0.454 60 R N 0.499 121.038 120.500 0.065 0.000 2.981 60 R HA 0.781 5.121 4.340 -0.000 0.000 0.228 60 R C -0.571 175.583 176.300 -0.243 0.000 1.421 60 R CA -0.978 54.888 56.100 -0.390 0.000 1.073 60 R CB 1.162 30.823 30.300 -1.065 0.000 1.568 60 R HN 0.212 nan 8.270 nan 0.000 0.514 61 K N 1.298 121.377 120.400 -0.535 0.000 2.385 61 K HA 0.012 4.332 4.320 -0.000 0.000 0.341 61 K C -1.793 174.584 176.600 -0.371 0.000 1.328 61 K CA -0.463 55.569 56.287 -0.424 0.000 1.154 61 K CB 1.157 33.417 32.500 -0.399 0.000 1.409 61 K HN 0.608 nan 8.250 nan 0.000 0.464 62 K N 4.220 124.441 120.400 -0.299 0.000 2.062 62 K HA -0.034 4.286 4.320 -0.000 0.000 0.251 62 K C 0.936 177.486 176.600 -0.082 0.000 1.113 62 K CA 0.387 56.644 56.287 -0.050 0.000 1.096 62 K CB 0.053 32.596 32.500 0.072 0.000 1.099 62 K HN 0.528 nan 8.250 nan 0.000 0.350 63 D N 3.058 123.377 120.400 -0.135 0.000 2.084 63 D HA -0.201 4.438 4.640 -0.000 0.000 0.196 63 D C 0.528 176.800 176.300 -0.046 0.000 0.985 63 D CA 1.259 55.187 54.000 -0.120 0.000 0.826 63 D CB 0.374 41.029 40.800 -0.241 0.000 0.978 63 D HN 0.613 nan 8.370 nan 0.000 0.456 64 N N -0.768 117.910 118.700 -0.037 0.000 2.378 64 N HA 0.011 4.751 4.740 -0.000 0.000 0.225 64 N C 0.900 176.410 175.510 0.001 0.000 1.153 64 N CA 0.083 53.126 53.050 -0.011 0.000 1.134 64 N CB 0.478 38.959 38.487 -0.011 0.000 1.490 64 N HN -0.121 nan 8.380 nan 0.000 0.541 65 K N 0.629 121.030 120.400 0.002 0.000 2.477 65 K HA 0.344 4.664 4.320 -0.000 0.000 0.208 65 K C -0.430 176.172 176.600 0.002 0.000 1.117 65 K CA -0.133 56.156 56.287 0.004 0.000 1.039 65 K CB 0.537 33.033 32.500 -0.007 0.000 0.937 65 K HN 0.521 nan 8.250 nan 0.000 0.570 66 I N -1.976 118.603 120.570 0.015 0.000 2.619 66 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 66 I C -0.220 175.967 176.117 0.116 0.000 1.100 66 I CA -1.063 60.246 61.300 0.014 0.000 1.043 66 I CB 1.253 39.245 38.000 -0.013 0.000 1.239 66 I HN -0.368 nan 8.210 nan 0.000 0.420 67 F N 3.144 123.024 119.950 -0.117 0.000 2.628 67 F HA 0.185 4.712 4.527 -0.001 0.000 0.346 67 F C 0.741 176.428 175.800 -0.188 0.000 1.188 67 F CA -0.008 57.858 58.000 -0.222 0.000 1.376 67 F CB 0.164 38.939 39.000 -0.375 0.000 1.104 67 F HN 0.515 nan 8.300 nan 0.000 0.616 68 Q N 2.292 122.010 119.800 -0.137 0.000 2.303 68 Q HA 0.237 4.577 4.340 -0.000 0.000 0.267 68 Q C -1.497 174.444 176.000 -0.098 0.000 1.011 68 Q CA -0.641 55.059 55.803 -0.173 0.000 0.740 68 Q CB 1.965 30.330 28.738 -0.622 0.000 1.250 68 Q HN 0.422 nan 8.270 nan 0.000 0.458 69 Y N 2.249 122.562 120.300 0.021 0.000 2.301 69 Y HA 0.411 4.961 4.550 -0.000 0.000 0.325 69 Y C 0.063 176.136 175.900 0.287 0.000 1.203 69 Y CA -0.676 57.517 58.100 0.156 0.000 1.255 69 Y CB 0.571 39.062 38.460 0.052 0.000 1.232 69 Y HN 0.415 nan 8.280 nan 0.000 0.501 70 Y N -2.074 118.308 120.300 0.136 0.000 2.588 70 Y HA 0.639 5.188 4.550 -0.001 0.000 0.343 70 Y C -0.386 175.537 175.900 0.038 0.000 1.065 70 Y CA -2.631 55.536 58.100 0.111 0.000 1.038 70 Y CB 0.703 39.266 38.460 0.170 0.000 1.297 70 Y HN 0.473 nan 8.280 nan 0.000 0.467 71 S N 0.923 116.581 115.700 -0.071 0.000 2.572 71 S HA 0.366 4.835 4.470 -0.000 0.000 0.279 71 S C 0.533 174.984 174.600 -0.249 0.000 1.341 71 S CA -0.414 57.636 58.200 -0.250 0.000 1.043 71 S CB 0.152 63.099 63.200 -0.423 0.000 0.887 71 S HN 0.766 nan 8.310 nan 0.000 0.516 72 L N 3.464 124.559 121.223 -0.213 0.000 2.500 72 L HA 0.246 4.585 4.340 -0.000 0.000 0.219 72 L C 0.442 177.280 176.870 -0.053 0.000 1.057 72 L CA 0.013 54.750 54.840 -0.172 0.000 0.854 72 L CB 0.123 42.070 42.059 -0.185 0.000 1.078 72 L HN 0.590 nan 8.230 nan 0.000 0.480 73 V N -2.675 117.238 119.914 -0.001 0.000 2.743 73 V HA 0.384 4.504 4.120 -0.000 0.000 0.301 73 V C 0.084 176.280 176.094 0.170 0.000 1.057 73 V CA -0.800 61.562 62.300 0.102 0.000 1.006 73 V CB 1.836 33.783 31.823 0.205 0.000 1.024 73 V HN -0.030 nan 8.190 nan 0.000 0.473 74 E N 2.132 122.461 120.200 0.214 0.000 2.259 74 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 74 E C 0.705 177.546 176.600 0.402 0.000 1.037 74 E CA 0.287 56.855 56.400 0.280 0.000 0.854 74 E CB 1.391 31.199 29.700 0.179 0.000 1.051 74 E HN 0.987 nan 8.360 nan 0.000 0.409 75 E N 2.570 123.126 120.200 0.592 0.000 1.969 75 E HA -0.320 4.030 4.350 -0.000 0.000 0.222 75 E C 1.555 178.184 176.600 0.049 0.000 0.996 75 E CA 2.692 59.209 56.400 0.194 0.000 0.886 75 E CB -0.067 29.318 29.700 -0.525 0.000 0.810 75 E HN 0.631 nan 8.360 nan 0.000 0.545 76 S N 0.733 116.416 115.700 -0.029 0.000 2.414 76 S HA -0.328 4.142 4.470 -0.000 0.000 0.241 76 S C 1.755 176.419 174.600 0.106 0.000 1.079 76 S CA 1.989 60.193 58.200 0.007 0.000 1.087 76 S CB -0.816 62.382 63.200 -0.003 0.000 0.927 76 S HN 0.379 nan 8.310 nan 0.000 0.456 77 D N 1.000 121.482 120.400 0.138 0.000 2.133 77 D HA -0.079 4.561 4.640 -0.000 0.000 0.195 77 D C 1.817 178.225 176.300 0.179 0.000 0.997 77 D CA 1.640 55.740 54.000 0.168 0.000 0.840 77 D CB -0.172 40.722 40.800 0.157 0.000 0.947 77 D HN 0.558 nan 8.370 nan 0.000 0.452 78 I N 0.301 120.995 120.570 0.206 0.000 2.494 78 I HA -0.154 4.016 4.170 -0.000 0.000 0.250 78 I C 2.155 178.407 176.117 0.225 0.000 1.112 78 I CA 0.571 62.002 61.300 0.219 0.000 1.438 78 I CB 0.118 38.294 38.000 0.293 0.000 1.111 78 I HN -0.144 nan 8.210 nan 0.000 0.431 79 K N 0.233 120.765 120.400 0.220 0.000 1.985 79 K HA -0.263 4.056 4.320 -0.000 0.000 0.210 79 K C 2.192 178.856 176.600 0.107 0.000 1.047 79 K CA 2.047 58.437 56.287 0.172 0.000 0.932 79 K CB -0.668 31.845 32.500 0.021 0.000 0.716 79 K HN 0.326 nan 8.250 nan 0.000 0.439 80 Y N 2.533 122.835 120.300 0.003 0.000 2.151 80 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 80 Y C 2.240 178.149 175.900 0.016 0.000 1.166 80 Y CA 1.675 59.759 58.100 -0.027 0.000 1.163 80 Y CB -0.283 38.150 38.460 -0.044 0.000 0.974 80 Y HN -0.025 nan 8.280 nan 0.000 0.511 81 K N -0.718 119.534 120.400 -0.247 0.000 2.002 81 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 81 K C 1.997 178.519 176.600 -0.130 0.000 1.048 81 K CA 2.093 58.209 56.287 -0.286 0.000 0.930 81 K CB -0.379 32.079 32.500 -0.070 0.000 0.714 81 K HN 0.347 nan 8.250 nan 0.000 0.438 82 T N 0.687 115.258 114.554 0.027 0.000 2.652 82 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 82 T C 2.006 176.749 174.700 0.072 0.000 1.039 82 T CA 1.816 63.981 62.100 0.108 0.000 1.153 82 T CB -0.331 68.698 68.868 0.269 0.000 0.863 82 T HN 0.269 nan 8.240 nan 0.000 0.428 83 S N 1.128 116.839 115.700 0.017 0.000 2.374 83 S HA -0.145 4.324 4.470 -0.000 0.000 0.227 83 S C 2.123 176.794 174.600 0.118 0.000 1.037 83 S CA 1.028 59.257 58.200 0.049 0.000 1.024 83 S CB -0.221 62.983 63.200 0.006 0.000 0.861 83 S HN 0.379 nan 8.310 nan 0.000 0.456 84 K N 1.404 121.786 120.400 -0.029 0.000 2.026 84 K HA -0.024 4.296 4.320 -0.000 0.000 0.208 84 K C 1.955 178.586 176.600 0.052 0.000 1.048 84 K CA 1.205 57.472 56.287 -0.032 0.000 0.929 84 K CB -0.873 31.493 32.500 -0.224 0.000 0.713 84 K HN 0.283 nan 8.250 nan 0.000 0.439 85 N N 0.579 119.312 118.700 0.054 0.000 2.061 85 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 85 N C 1.624 177.229 175.510 0.159 0.000 1.030 85 N CA 1.187 54.292 53.050 0.091 0.000 0.856 85 N CB -0.265 38.280 38.487 0.096 0.000 1.023 85 N HN 0.125 nan 8.380 nan 0.000 0.424 86 F N 1.126 121.107 119.950 0.050 0.000 2.010 86 F HA -0.116 4.411 4.527 -0.001 0.000 0.296 86 F C 2.053 177.923 175.800 0.117 0.000 1.146 86 F CA 1.582 59.629 58.000 0.078 0.000 1.181 86 F CB -0.793 38.251 39.000 0.073 0.000 0.965 86 F HN 0.057 nan 8.300 nan 0.000 0.480 87 I N 0.728 121.410 120.570 0.186 0.000 2.113 87 I HA -0.458 3.711 4.170 -0.000 0.000 0.242 87 I C 1.988 178.137 176.117 0.053 0.000 1.057 87 I CA 2.124 63.490 61.300 0.109 0.000 1.314 87 I CB -0.889 37.243 38.000 0.221 0.000 1.022 87 I HN 0.279 nan 8.210 nan 0.000 0.408 88 N N 0.811 119.548 118.700 0.062 0.000 2.205 88 N HA -0.228 4.512 4.740 -0.000 0.000 0.186 88 N C 1.693 177.200 175.510 -0.006 0.000 1.015 88 N CA 1.489 54.563 53.050 0.039 0.000 0.862 88 N CB -0.276 38.236 38.487 0.042 0.000 0.986 88 N HN 0.544 nan 8.380 nan 0.000 0.429 89 K N -0.124 120.251 120.400 -0.042 0.000 2.137 89 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 89 K C 1.339 177.851 176.600 -0.147 0.000 1.052 89 K CA 0.805 57.051 56.287 -0.068 0.000 0.961 89 K CB 0.010 32.486 32.500 -0.039 0.000 0.741 89 K HN -0.057 nan 8.250 nan 0.000 0.452 90 V N 0.649 120.403 119.914 -0.266 0.000 2.365 90 V HA -0.018 4.102 4.120 -0.000 0.000 0.232 90 V C 0.690 176.562 176.094 -0.371 0.000 1.065 90 V CA 0.422 62.483 62.300 -0.398 0.000 1.054 90 V CB -0.526 30.881 31.823 -0.693 0.000 0.685 90 V HN 0.127 nan 8.190 nan 0.000 0.480 91 Y N 1.441 121.646 120.300 -0.158 0.000 2.465 91 Y HA 0.122 4.671 4.550 -0.001 0.000 0.331 91 Y C 1.537 177.416 175.900 -0.035 0.000 1.102 91 Y CA 0.025 58.087 58.100 -0.063 0.000 1.358 91 Y CB 0.442 38.889 38.460 -0.020 0.000 1.213 91 Y HN 0.030 nan 8.280 nan 0.000 0.525 92 K N 2.497 122.934 120.400 0.063 0.000 2.155 92 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 92 K C 1.515 178.162 176.600 0.079 0.000 1.052 92 K CA 0.878 57.193 56.287 0.048 0.000 0.948 92 K CB -0.248 32.261 32.500 0.016 0.000 0.728 92 K HN 0.876 nan 8.250 nan 0.000 0.448 93 G N 0.910 109.777 108.800 0.112 0.000 3.562 93 G HA2 0.355 4.315 3.960 -0.000 0.000 0.279 93 G HA3 0.355 4.315 3.960 -0.000 0.000 0.279 93 G C 0.515 175.474 174.900 0.098 0.000 1.314 93 G CA 0.255 45.410 45.100 0.091 0.000 1.189 93 G HN 0.382 nan 8.290 nan 0.000 0.562 94 G N -0.042 108.832 108.800 0.123 0.000 2.740 94 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.250 94 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.250 94 G C 0.693 175.684 174.900 0.150 0.000 1.358 94 G CA 0.079 45.262 45.100 0.139 0.000 0.897 94 G HN 0.608 nan 8.290 nan 0.000 0.567 95 F N 1.653 121.597 119.950 -0.009 0.000 2.087 95 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 95 F C 2.377 178.118 175.800 -0.098 0.000 1.100 95 F CA 2.754 60.718 58.000 -0.059 0.000 1.226 95 F CB -0.820 38.165 39.000 -0.024 0.000 0.983 95 F HN 0.537 nan 8.300 nan 0.000 0.479 96 N N 0.085 118.678 118.700 -0.178 0.000 1.997 96 N HA -0.251 4.489 4.740 -0.000 0.000 0.198 96 N C 2.180 177.539 175.510 -0.252 0.000 1.063 96 N CA 2.081 54.945 53.050 -0.309 0.000 0.860 96 N CB -1.212 37.200 38.487 -0.124 0.000 1.063 96 N HN 0.317 nan 8.380 nan 0.000 0.424 97 S N -0.206 115.433 115.700 -0.101 0.000 2.443 97 S HA -0.196 4.273 4.470 -0.000 0.000 0.246 97 S C 1.735 176.274 174.600 -0.102 0.000 1.058 97 S CA 1.220 59.404 58.200 -0.026 0.000 1.028 97 S CB -0.396 62.861 63.200 0.095 0.000 0.821 97 S HN 0.380 nan 8.310 nan 0.000 0.484 98 L N 0.331 121.348 121.223 -0.344 0.000 2.049 98 L HA 0.028 4.368 4.340 -0.000 0.000 0.203 98 L C 2.236 178.928 176.870 -0.297 0.000 1.074 98 L CA 1.268 55.745 54.840 -0.604 0.000 0.749 98 L CB -0.419 41.201 42.059 -0.732 0.000 0.907 98 L HN 0.201 nan 8.230 nan 0.000 0.439 99 V N 0.502 120.167 119.914 -0.415 0.000 2.469 99 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 99 V C 2.469 178.493 176.094 -0.118 0.000 1.064 99 V CA 1.708 63.808 62.300 -0.333 0.000 1.066 99 V CB -0.577 30.942 31.823 -0.505 0.000 0.667 99 V HN 0.451 nan 8.190 nan 0.000 0.461 100 L N 0.677 121.832 121.223 -0.114 0.000 2.093 100 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 100 L C 2.145 179.044 176.870 0.048 0.000 1.085 100 L CA 1.919 56.741 54.840 -0.031 0.000 0.755 100 L CB -1.057 40.984 42.059 -0.031 0.000 0.904 100 L HN 0.367 nan 8.230 nan 0.000 0.435 101 N N -1.094 117.666 118.700 0.100 0.000 2.331 101 N HA -0.177 4.563 4.740 -0.000 0.000 0.180 101 N C 1.890 177.531 175.510 0.218 0.000 1.019 101 N CA 0.965 54.126 53.050 0.185 0.000 0.881 101 N CB -0.058 38.619 38.487 0.316 0.000 0.972 101 N HN 0.449 nan 8.380 nan 0.000 0.435 102 F N 0.331 120.269 119.950 -0.019 0.000 2.335 102 F HA -0.042 4.485 4.527 -0.001 0.000 0.296 102 F C 2.200 177.994 175.800 -0.011 0.000 1.091 102 F CA 0.358 58.354 58.000 -0.007 0.000 1.399 102 F CB 0.314 39.301 39.000 -0.020 0.000 1.067 102 F HN -0.115 nan 8.300 nan 0.000 0.520 103 V N -0.869 119.138 119.914 0.155 0.000 2.591 103 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 103 V C 1.898 178.014 176.094 0.037 0.000 1.053 103 V CA 1.586 63.930 62.300 0.073 0.000 1.068 103 V CB -0.652 31.195 31.823 0.041 0.000 0.689 103 V HN 0.219 nan 8.190 nan 0.000 0.462 104 E N 0.704 120.926 120.200 0.037 0.000 2.338 104 E HA -0.148 4.202 4.350 -0.000 0.000 0.197 104 E C 1.629 178.229 176.600 0.001 0.000 1.007 104 E CA 0.858 57.270 56.400 0.019 0.000 0.849 104 E CB 0.110 29.825 29.700 0.026 0.000 0.774 104 E HN 0.377 nan 8.360 nan 0.000 0.506 105 K N 0.687 121.079 120.400 -0.014 0.000 2.440 105 K HA 0.090 4.409 4.320 -0.000 0.000 0.206 105 K C -0.575 175.996 176.600 -0.049 0.000 1.025 105 K CA -0.050 56.205 56.287 -0.054 0.000 1.135 105 K CB 0.475 32.901 32.500 -0.123 0.000 0.856 105 K HN 0.164 nan 8.250 nan 0.000 0.502 106 E N 1.685 121.877 120.200 -0.013 0.000 2.103 106 E HA -0.223 4.127 4.350 -0.000 0.000 0.186 106 E C -0.057 176.541 176.600 -0.003 0.000 1.392 106 E CA 0.376 56.776 56.400 0.000 0.000 0.691 106 E CB -0.592 29.106 29.700 -0.005 0.000 1.068 106 E HN 0.197 nan 8.360 nan 0.000 0.328 107 D N 0.618 121.025 120.400 0.012 0.000 2.395 107 D HA 0.143 4.782 4.640 -0.000 0.000 0.226 107 D C -0.431 175.919 176.300 0.084 0.000 1.146 107 D CA 0.234 54.245 54.000 0.019 0.000 0.830 107 D CB 0.244 41.021 40.800 -0.038 0.000 0.958 107 D HN 0.264 nan 8.370 nan 0.000 0.501 108 L N 0.431 121.693 121.223 0.065 0.000 2.431 108 L HA 0.367 4.707 4.340 -0.000 0.000 0.266 108 L C -0.060 176.829 176.870 0.032 0.000 0.978 108 L CA -0.948 53.928 54.840 0.059 0.000 0.822 108 L CB 2.171 44.270 42.059 0.067 0.000 1.310 108 L HN -0.125 nan 8.230 nan 0.000 0.409 109 S N 0.279 115.994 115.700 0.026 0.000 2.578 109 S HA 0.213 4.683 4.470 -0.000 0.000 0.283 109 S C 0.446 175.054 174.600 0.013 0.000 1.195 109 S CA -0.613 57.596 58.200 0.016 0.000 1.050 109 S CB 2.085 65.293 63.200 0.013 0.000 1.012 109 S HN 0.662 nan 8.310 nan 0.000 0.511 110 Q N 0.926 120.731 119.800 0.008 0.000 2.297 110 Q HA -0.150 4.190 4.340 -0.000 0.000 0.208 110 Q C 0.942 176.945 176.000 0.005 0.000 0.981 110 Q CA 1.894 57.700 55.803 0.006 0.000 0.876 110 Q CB -0.517 28.223 28.738 0.003 0.000 0.921 110 Q HN 0.836 nan 8.270 nan 0.000 0.446 111 D N -0.291 120.112 120.400 0.006 0.000 2.144 111 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 111 D C 1.372 177.675 176.300 0.005 0.000 0.984 111 D CA 1.189 55.192 54.000 0.004 0.000 0.834 111 D CB 0.122 40.925 40.800 0.005 0.000 0.955 111 D HN 0.497 nan 8.370 nan 0.000 0.465 112 E N -0.099 120.106 120.200 0.008 0.000 2.042 112 E HA 0.022 4.371 4.350 -0.000 0.000 0.189 112 E C 2.352 178.956 176.600 0.007 0.000 0.974 112 E CA 0.115 56.520 56.400 0.009 0.000 0.806 112 E CB 0.079 29.789 29.700 0.018 0.000 0.769 112 E HN 0.234 nan 8.360 nan 0.000 0.451 113 I N 1.662 122.237 120.570 0.008 0.000 2.399 113 I HA -0.302 3.868 4.170 -0.000 0.000 0.254 113 I C 2.537 178.653 176.117 -0.001 0.000 1.146 113 I CA 1.143 62.446 61.300 0.004 0.000 1.412 113 I CB -0.229 37.774 38.000 0.004 0.000 1.076 113 I HN 0.152 nan 8.210 nan 0.000 0.432 114 E N 1.602 121.802 120.200 0.000 0.000 2.015 114 E HA -0.287 4.063 4.350 -0.000 0.000 0.191 114 E C 2.029 178.627 176.600 -0.003 0.000 0.991 114 E CA 1.778 58.177 56.400 -0.002 0.000 0.802 114 E CB -0.273 29.427 29.700 -0.001 0.000 0.759 114 E HN 0.392 nan 8.360 nan 0.000 0.447 115 E N 0.179 120.378 120.200 -0.002 0.000 2.108 115 E HA -0.270 4.080 4.350 -0.000 0.000 0.203 115 E C 2.159 178.756 176.600 -0.005 0.000 1.022 115 E CA 1.869 58.266 56.400 -0.004 0.000 0.823 115 E CB -0.300 29.397 29.700 -0.004 0.000 0.744 115 E HN 0.380 nan 8.360 nan 0.000 0.456 116 L N 0.030 121.250 121.223 -0.004 0.000 1.997 116 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 116 L C 2.870 179.738 176.870 -0.004 0.000 1.074 116 L CA 1.860 56.698 54.840 -0.004 0.000 0.763 116 L CB -0.812 41.243 42.059 -0.007 0.000 0.890 116 L HN 0.209 nan 8.230 nan 0.000 0.434 117 R N 0.222 120.719 120.500 -0.006 0.000 2.094 117 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 117 R C 1.823 178.120 176.300 -0.006 0.000 1.137 117 R CA 1.523 57.619 56.100 -0.006 0.000 0.943 117 R CB -0.613 29.683 30.300 -0.006 0.000 0.850 117 R HN 0.483 nan 8.270 nan 0.000 0.433 118 N N 0.569 119.266 118.700 -0.006 0.000 2.609 118 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 118 N C 1.078 176.583 175.510 -0.008 0.000 1.157 118 N CA 0.738 53.784 53.050 -0.007 0.000 0.918 118 N CB 0.194 38.677 38.487 -0.006 0.000 0.978 118 N HN 0.228 nan 8.380 nan 0.000 0.448 119 I N -0.214 120.351 120.570 -0.008 0.000 4.187 119 I HA 0.094 4.264 4.170 -0.000 0.000 0.326 119 I C 1.631 177.742 176.117 -0.009 0.000 1.302 119 I CA 0.334 61.628 61.300 -0.010 0.000 1.196 119 I CB -0.071 37.923 38.000 -0.010 0.000 1.095 119 I HN 0.029 nan 8.210 nan 0.000 0.411 120 L N 0.488 121.708 121.223 -0.005 0.000 2.591 120 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 120 L C 0.272 177.138 176.870 -0.006 0.000 1.133 120 L CA 0.379 55.218 54.840 -0.002 0.000 0.880 120 L CB -0.197 41.862 42.059 0.000 0.000 1.033 120 L HN 0.249 nan 8.230 nan 0.000 0.450 121 N N 0.000 118.695 118.700 -0.008 0.000 1.763 121 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 121 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 121 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667