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 3lz0_1_H DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.694 174.700 -0.010 0.000 1.109 29 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 29 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 30 R N 1.515 122.008 120.500 -0.012 0.000 2.343 30 R HA 0.317 4.657 4.340 0.001 0.000 0.326 30 R C -0.278 176.011 176.300 -0.018 0.000 1.055 30 R CA -0.245 55.846 56.100 -0.015 0.000 0.961 30 R CB 0.080 30.370 30.300 -0.016 0.000 0.978 30 R HN 0.456 nan 8.270 nan 0.000 0.443 31 K N 3.634 124.024 120.400 -0.018 0.000 2.347 31 K HA 0.151 4.471 4.320 0.001 0.000 0.262 31 K C -0.037 176.546 176.600 -0.029 0.000 1.052 31 K CA -0.319 55.956 56.287 -0.021 0.000 0.946 31 K CB 1.180 33.673 32.500 -0.012 0.000 1.220 31 K HN 0.508 nan 8.250 nan 0.000 0.450 32 E N 0.777 120.950 120.200 -0.045 0.000 2.408 32 E HA 0.090 4.440 4.350 0.001 0.000 0.259 32 E C -0.372 176.179 176.600 -0.081 0.000 1.110 32 E CA 0.311 56.670 56.400 -0.069 0.000 0.929 32 E CB 0.981 30.621 29.700 -0.099 0.000 0.971 32 E HN 0.340 nan 8.360 nan 0.000 0.438 33 S N 0.594 116.232 115.700 -0.103 0.000 2.565 33 S HA 0.194 4.664 4.470 0.001 0.000 0.274 33 S C -1.321 173.246 174.600 -0.055 0.000 1.144 33 S CA -0.674 57.487 58.200 -0.065 0.000 0.849 33 S CB 0.339 63.548 63.200 0.014 0.000 1.103 33 S HN 0.506 nan 8.310 nan 0.000 0.455 34 Y N 2.061 122.463 120.300 0.171 0.000 2.547 34 Y HA 0.302 4.852 4.550 0.001 0.000 0.325 34 Y C 1.882 177.879 175.900 0.161 0.000 1.165 34 Y CA 0.363 58.651 58.100 0.314 0.000 1.300 34 Y CB -0.244 38.367 38.460 0.251 0.000 1.126 34 Y HN 0.756 nan 8.280 nan 0.000 0.513 35 A N 0.427 123.335 122.820 0.146 0.000 1.969 35 A HA -0.133 4.188 4.320 0.001 0.000 0.218 35 A C 2.076 179.732 177.584 0.120 0.000 1.169 35 A CA 1.659 53.764 52.037 0.112 0.000 0.635 35 A CB -0.689 18.375 19.000 0.107 0.000 0.810 35 A HN 0.689 nan 8.150 nan 0.000 0.445 36 I N -4.027 116.465 120.570 -0.130 0.000 2.235 36 I HA -0.141 4.030 4.170 0.001 0.000 0.241 36 I C 2.330 178.354 176.117 -0.155 0.000 1.085 36 I CA 1.164 62.339 61.300 -0.209 0.000 1.378 36 I CB -0.944 36.776 38.000 -0.466 0.000 1.076 36 I HN 0.273 nan 8.210 nan 0.000 0.415 37 Y N 1.759 122.168 120.300 0.182 0.000 2.207 37 Y HA -0.140 4.410 4.550 0.000 0.000 0.287 37 Y C 2.747 178.740 175.900 0.156 0.000 1.156 37 Y CA 1.250 59.451 58.100 0.169 0.000 1.182 37 Y CB -1.091 37.489 38.460 0.200 0.000 0.979 37 Y HN -0.018 nan 8.280 nan 0.000 0.521 38 V N -0.928 119.139 119.914 0.255 0.000 2.358 38 V HA -0.303 3.817 4.120 0.001 0.000 0.246 38 V C 1.910 178.059 176.094 0.091 0.000 1.047 38 V CA 1.645 64.030 62.300 0.142 0.000 1.035 38 V CB -0.865 31.004 31.823 0.077 0.000 0.658 38 V HN 0.388 nan 8.190 nan 0.000 0.452 39 Y N 0.735 121.069 120.300 0.056 0.000 2.070 39 Y HA -0.299 4.251 4.550 0.001 0.000 0.280 39 Y C 2.624 178.552 175.900 0.048 0.000 1.148 39 Y CA 2.180 60.301 58.100 0.035 0.000 1.125 39 Y CB -0.249 38.212 38.460 0.000 0.000 0.975 39 Y HN 0.131 nan 8.280 nan 0.000 0.492 40 K N -0.414 120.128 120.400 0.236 0.000 2.015 40 K HA -0.287 4.033 4.320 0.001 0.000 0.220 40 K C 1.866 178.554 176.600 0.146 0.000 1.055 40 K CA 2.432 58.818 56.287 0.164 0.000 0.951 40 K CB -0.923 31.671 32.500 0.158 0.000 0.725 40 K HN 0.120 nan 8.250 nan 0.000 0.449 41 V N 1.671 121.673 119.914 0.146 0.000 2.287 41 V HA -0.261 3.860 4.120 0.001 0.000 0.248 41 V C 2.286 178.444 176.094 0.107 0.000 1.053 41 V CA 1.819 64.189 62.300 0.117 0.000 1.027 41 V CB -0.571 31.321 31.823 0.116 0.000 0.646 41 V HN 0.325 nan 8.190 nan 0.000 0.447 42 L N 0.117 121.404 121.223 0.107 0.000 2.043 42 L HA -0.184 4.156 4.340 0.001 0.000 0.212 42 L C 2.356 179.303 176.870 0.129 0.000 1.075 42 L CA 2.062 56.967 54.840 0.108 0.000 0.752 42 L CB -0.738 41.356 42.059 0.058 0.000 0.891 42 L HN 0.127 nan 8.230 nan 0.000 0.432 43 K N -0.184 120.298 120.400 0.136 0.000 2.025 43 K HA -0.107 4.213 4.320 0.001 0.000 0.207 43 K C 2.142 178.788 176.600 0.077 0.000 1.049 43 K CA 1.504 57.861 56.287 0.115 0.000 0.933 43 K CB -0.605 31.964 32.500 0.115 0.000 0.714 43 K HN 0.550 nan 8.250 nan 0.000 0.438 44 Q N 0.086 119.929 119.800 0.071 0.000 2.217 44 Q HA -0.151 4.189 4.340 0.001 0.000 0.209 44 Q C 1.750 177.761 176.000 0.018 0.000 0.988 44 Q CA 1.548 57.378 55.803 0.045 0.000 0.878 44 Q CB 0.065 28.835 28.738 0.053 0.000 0.909 44 Q HN 0.068 nan 8.270 nan 0.000 0.424 45 V N -2.129 117.803 119.914 0.029 0.000 3.212 45 V HA 0.013 4.133 4.120 0.001 0.000 0.244 45 V C -0.113 175.859 176.094 -0.202 0.000 1.151 45 V CA 0.633 62.908 62.300 -0.041 0.000 1.119 45 V CB 0.247 32.099 31.823 0.048 0.000 0.838 45 V HN 0.227 nan 8.190 nan 0.000 0.470 46 H N 0.289 119.377 119.070 0.030 0.000 2.490 46 H HA 0.254 4.810 4.556 0.001 0.000 0.230 46 H C -1.978 173.370 175.328 0.034 0.000 1.417 46 H CA -1.130 54.933 56.048 0.026 0.000 1.449 46 H CB 1.217 30.989 29.762 0.017 0.000 1.649 46 H HN 0.091 nan 8.280 nan 0.000 0.519 47 P HA -0.166 nan 4.420 nan 0.000 0.220 47 P C 0.031 177.379 177.300 0.081 0.000 1.144 47 P CA 1.147 64.293 63.100 0.077 0.000 0.800 47 P CB 0.498 32.223 31.700 0.042 0.000 0.772 48 D N 0.084 120.536 120.400 0.087 0.000 2.894 48 D HA 0.134 4.775 4.640 0.001 0.000 0.248 48 D C -0.095 176.251 176.300 0.077 0.000 1.291 48 D CA 0.348 54.391 54.000 0.072 0.000 0.840 48 D CB -0.050 40.784 40.800 0.057 0.000 1.044 48 D HN 0.136 nan 8.370 nan 0.000 0.484 49 T N -0.699 113.911 114.554 0.093 0.000 2.991 49 T HA 0.614 4.964 4.350 0.001 0.000 0.303 49 T C 0.291 175.038 174.700 0.079 0.000 1.015 49 T CA -0.909 61.234 62.100 0.072 0.000 1.007 49 T CB 2.329 71.233 68.868 0.061 0.000 1.034 49 T HN 0.059 nan 8.240 nan 0.000 0.446 50 G N 1.260 110.096 108.800 0.060 0.000 2.471 50 G HA2 0.784 4.745 3.960 0.001 0.000 0.332 50 G HA3 0.784 4.745 3.960 0.001 0.000 0.332 50 G C -1.223 173.681 174.900 0.007 0.000 1.176 50 G CA -0.773 44.376 45.100 0.082 0.000 0.949 50 G HN 0.834 nan 8.290 nan 0.000 0.488 51 I N 0.674 121.223 120.570 -0.034 0.000 2.474 51 I HA 0.418 4.588 4.170 0.001 0.000 0.294 51 I C 0.723 176.812 176.117 -0.048 0.000 1.005 51 I CA -0.755 60.484 61.300 -0.102 0.000 1.113 51 I CB 1.979 39.835 38.000 -0.241 0.000 1.289 51 I HN 0.613 nan 8.210 nan 0.000 0.436 52 S N 4.154 119.833 115.700 -0.035 0.000 2.585 52 S HA 0.084 4.554 4.470 0.001 0.000 0.273 52 S C 1.173 175.766 174.600 -0.012 0.000 1.339 52 S CA 0.150 58.343 58.200 -0.011 0.000 1.028 52 S CB 1.671 64.864 63.200 -0.012 0.000 0.906 52 S HN 0.769 nan 8.310 nan 0.000 0.528 53 S N 2.107 117.812 115.700 0.009 0.000 2.381 53 S HA -0.220 4.251 4.470 0.001 0.000 0.230 53 S C 1.811 176.414 174.600 0.005 0.000 1.052 53 S CA 2.049 60.257 58.200 0.013 0.000 1.068 53 S CB -0.630 62.582 63.200 0.019 0.000 0.918 53 S HN 0.818 nan 8.310 nan 0.000 0.448 54 K N 0.641 121.041 120.400 0.000 0.000 2.001 54 K HA 0.007 4.327 4.320 0.001 0.000 0.208 54 K C 2.500 179.096 176.600 -0.006 0.000 1.048 54 K CA 1.116 57.403 56.287 -0.000 0.000 0.932 54 K CB -0.491 32.007 32.500 -0.002 0.000 0.715 54 K HN 0.400 nan 8.250 nan 0.000 0.437 55 A N 1.632 124.440 122.820 -0.020 0.000 1.903 55 A HA -0.284 4.037 4.320 0.001 0.000 0.219 55 A C 2.189 179.753 177.584 -0.034 0.000 1.191 55 A CA 2.096 54.113 52.037 -0.033 0.000 0.638 55 A CB -0.582 18.387 19.000 -0.051 0.000 0.823 55 A HN 0.265 nan 8.150 nan 0.000 0.451 56 M N 0.101 119.674 119.600 -0.045 0.000 2.082 56 M HA -0.136 4.344 4.480 0.001 0.000 0.258 56 M C 2.352 178.658 176.300 0.009 0.000 1.071 56 M CA 2.330 57.603 55.300 -0.044 0.000 1.103 56 M CB -1.017 31.553 32.600 -0.049 0.000 1.307 56 M HN 0.467 nan 8.290 nan 0.000 0.409 57 S N -0.089 115.621 115.700 0.017 0.000 2.380 57 S HA -0.227 4.243 4.470 0.001 0.000 0.229 57 S C 1.927 176.556 174.600 0.048 0.000 1.050 57 S CA 2.229 60.451 58.200 0.035 0.000 1.100 57 S CB -0.684 62.532 63.200 0.026 0.000 0.984 57 S HN 0.522 nan 8.310 nan 0.000 0.434 58 I N 1.367 121.958 120.570 0.035 0.000 2.068 58 I HA -0.292 3.878 4.170 0.001 0.000 0.238 58 I C 2.752 178.920 176.117 0.085 0.000 1.046 58 I CA 1.756 63.083 61.300 0.046 0.000 1.306 58 I CB -0.469 37.540 38.000 0.015 0.000 1.023 58 I HN 0.337 nan 8.210 nan 0.000 0.399 59 M N 0.233 119.873 119.600 0.067 0.000 2.308 59 M HA -0.357 4.124 4.480 0.001 0.000 0.257 59 M C 2.175 178.573 176.300 0.163 0.000 1.070 59 M CA 1.810 57.182 55.300 0.119 0.000 1.080 59 M CB -1.940 30.697 32.600 0.062 0.000 1.274 59 M HN 0.398 nan 8.290 nan 0.000 0.434 60 N N -0.251 118.527 118.700 0.130 0.000 2.184 60 N HA -0.154 4.586 4.740 0.001 0.000 0.190 60 N C 1.515 177.110 175.510 0.142 0.000 1.011 60 N CA 1.901 55.050 53.050 0.165 0.000 0.867 60 N CB 0.154 38.735 38.487 0.156 0.000 0.993 60 N HN 0.344 nan 8.380 nan 0.000 0.433 61 S N 0.297 116.069 115.700 0.120 0.000 2.345 61 S HA -0.105 4.365 4.470 0.001 0.000 0.220 61 S C 1.592 176.253 174.600 0.103 0.000 1.031 61 S CA 0.774 59.035 58.200 0.102 0.000 0.996 61 S CB -0.589 62.666 63.200 0.093 0.000 0.882 61 S HN 0.460 nan 8.310 nan 0.000 0.445 62 F N 3.104 123.056 119.950 0.003 0.000 2.120 62 F HA -0.200 4.328 4.527 0.001 0.000 0.300 62 F C 2.035 177.818 175.800 -0.028 0.000 1.095 62 F CA 1.174 59.167 58.000 -0.011 0.000 1.249 62 F CB -0.751 38.238 39.000 -0.019 0.000 0.995 62 F HN -0.026 nan 8.300 nan 0.000 0.480 63 V N 1.237 120.972 119.914 -0.299 0.000 2.255 63 V HA -0.362 3.759 4.120 0.001 0.000 0.247 63 V C 2.360 178.272 176.094 -0.303 0.000 1.051 63 V CA 2.287 64.299 62.300 -0.481 0.000 1.018 63 V CB -0.980 30.481 31.823 -0.603 0.000 0.641 63 V HN 0.404 nan 8.190 nan 0.000 0.445 64 N N 0.311 118.943 118.700 -0.114 0.000 2.094 64 N HA -0.221 4.519 4.740 0.001 0.000 0.191 64 N C 1.701 177.208 175.510 -0.004 0.000 1.023 64 N CA 1.968 55.013 53.050 -0.009 0.000 0.857 64 N CB -0.455 38.052 38.487 0.034 0.000 1.013 64 N HN 0.655 nan 8.380 nan 0.000 0.426 65 D N 1.034 121.403 120.400 -0.051 0.000 2.078 65 D HA -0.096 4.544 4.640 0.001 0.000 0.193 65 D C 1.962 178.232 176.300 -0.050 0.000 0.990 65 D CA 0.909 54.892 54.000 -0.027 0.000 0.827 65 D CB -0.271 40.529 40.800 -0.001 0.000 0.975 65 D HN -0.055 nan 8.370 nan 0.000 0.451 66 V N 0.257 120.057 119.914 -0.191 0.000 2.407 66 V HA -0.167 3.954 4.120 0.001 0.000 0.248 66 V C 2.311 178.340 176.094 -0.109 0.000 1.055 66 V CA 1.676 63.850 62.300 -0.210 0.000 1.049 66 V CB -0.806 30.740 31.823 -0.461 0.000 0.662 66 V HN 0.255 nan 8.190 nan 0.000 0.455 67 F N 1.183 121.002 119.950 -0.219 0.000 2.043 67 F HA -0.308 4.219 4.527 -0.001 0.000 0.297 67 F C 2.455 178.204 175.800 -0.084 0.000 1.121 67 F CA 2.429 60.348 58.000 -0.136 0.000 1.199 67 F CB -0.001 38.939 39.000 -0.100 0.000 0.968 67 F HN 0.145 nan 8.300 nan 0.000 0.478 68 E N -0.085 120.332 120.200 0.362 0.000 2.077 68 E HA -0.195 4.155 4.350 0.001 0.000 0.193 68 E C 2.266 178.916 176.600 0.083 0.000 0.989 68 E CA 1.334 57.878 56.400 0.241 0.000 0.800 68 E CB -0.125 29.652 29.700 0.128 0.000 0.746 68 E HN 0.334 nan 8.360 nan 0.000 0.452 69 R N 0.196 120.715 120.500 0.030 0.000 2.083 69 R HA -0.146 4.195 4.340 0.001 0.000 0.237 69 R C 2.417 178.695 176.300 -0.036 0.000 1.137 69 R CA 1.345 57.443 56.100 -0.004 0.000 0.951 69 R CB -0.580 29.712 30.300 -0.013 0.000 0.851 69 R HN 0.258 nan 8.270 nan 0.000 0.434 70 I N 0.766 121.286 120.570 -0.084 0.000 2.090 70 I HA -0.286 3.884 4.170 0.001 0.000 0.236 70 I C 2.757 178.789 176.117 -0.142 0.000 1.064 70 I CA 1.423 62.644 61.300 -0.133 0.000 1.324 70 I CB -0.635 37.238 38.000 -0.211 0.000 1.044 70 I HN 0.173 nan 8.210 nan 0.000 0.399 71 A N 1.065 123.768 122.820 -0.196 0.000 1.892 71 A HA -0.217 4.104 4.320 0.001 0.000 0.218 71 A C 2.416 179.971 177.584 -0.048 0.000 1.188 71 A CA 2.314 54.261 52.037 -0.151 0.000 0.631 71 A CB -1.663 17.287 19.000 -0.084 0.000 0.822 71 A HN 0.525 nan 8.150 nan 0.000 0.447 72 G N -0.523 108.272 108.800 -0.008 0.000 2.491 72 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 72 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 72 G C 1.462 176.341 174.900 -0.035 0.000 1.180 72 G CA 1.477 46.574 45.100 -0.005 0.000 0.774 72 G HN 0.612 nan 8.290 nan 0.000 0.562 73 E N 0.889 121.066 120.200 -0.038 0.000 2.204 73 E HA 0.111 4.462 4.350 0.001 0.000 0.194 73 E C 2.549 179.112 176.600 -0.062 0.000 0.989 73 E CA 1.324 57.699 56.400 -0.041 0.000 0.824 73 E CB -0.443 29.246 29.700 -0.019 0.000 0.756 73 E HN 0.319 nan 8.360 nan 0.000 0.477 74 A N -0.075 122.704 122.820 -0.069 0.000 1.873 74 A HA -0.154 4.167 4.320 0.001 0.000 0.215 74 A C 2.447 179.982 177.584 -0.081 0.000 1.186 74 A CA 1.715 53.707 52.037 -0.075 0.000 0.616 74 A CB -1.136 17.810 19.000 -0.089 0.000 0.823 74 A HN 0.326 nan 8.150 nan 0.000 0.442 75 S N -0.746 114.918 115.700 -0.061 0.000 2.374 75 S HA -0.247 4.224 4.470 0.001 0.000 0.227 75 S C 2.195 176.784 174.600 -0.018 0.000 1.037 75 S CA 1.862 60.052 58.200 -0.018 0.000 1.024 75 S CB -0.349 62.870 63.200 0.032 0.000 0.861 75 S HN 0.583 nan 8.310 nan 0.000 0.456 76 R N -0.025 120.374 120.500 -0.169 0.000 2.091 76 R HA -0.027 4.313 4.340 0.001 0.000 0.238 76 R C 2.350 178.216 176.300 -0.724 0.000 1.136 76 R CA 1.667 57.442 56.100 -0.540 0.000 0.959 76 R CB -0.406 29.555 30.300 -0.565 0.000 0.856 76 R HN 0.407 nan 8.270 nan 0.000 0.437 77 L N -0.318 120.718 121.223 -0.311 0.000 2.027 77 L HA -0.172 4.169 4.340 0.001 0.000 0.206 77 L C 2.575 179.403 176.870 -0.071 0.000 1.074 77 L CA 1.330 56.106 54.840 -0.108 0.000 0.745 77 L CB -0.513 41.531 42.059 -0.025 0.000 0.898 77 L HN 0.265 nan 8.230 nan 0.000 0.433 78 A N -0.354 122.402 122.820 -0.107 0.000 1.869 78 A HA -0.336 3.985 4.320 0.001 0.000 0.218 78 A C 2.013 179.519 177.584 -0.131 0.000 1.203 78 A CA 2.307 54.266 52.037 -0.129 0.000 0.638 78 A CB -1.159 17.725 19.000 -0.195 0.000 0.831 78 A HN 0.486 nan 8.150 nan 0.000 0.450 79 H N -2.302 116.689 119.070 -0.131 0.000 2.319 79 H HA -0.189 4.367 4.556 0.001 0.000 0.297 79 H C 1.953 177.301 175.328 0.033 0.000 1.097 79 H CA 2.435 58.431 56.048 -0.087 0.000 1.285 79 H CB -0.291 29.379 29.762 -0.154 0.000 1.368 79 H HN 0.595 nan 8.280 nan 0.000 0.495 80 Y N 0.200 120.572 120.300 0.120 0.000 2.403 80 Y HA -0.103 4.448 4.550 0.002 0.000 0.291 80 Y C 1.269 177.192 175.900 0.038 0.000 1.143 80 Y CA 0.800 58.939 58.100 0.065 0.000 1.257 80 Y CB -0.179 38.307 38.460 0.044 0.000 0.984 80 Y HN 0.314 nan 8.280 nan 0.000 0.550 81 N N 0.361 119.164 118.700 0.171 0.000 2.389 81 N HA 0.046 4.786 4.740 0.001 0.000 0.260 81 N C -0.365 175.174 175.510 0.047 0.000 1.191 81 N CA -0.060 53.044 53.050 0.090 0.000 0.885 81 N CB 0.225 38.749 38.487 0.063 0.000 1.162 81 N HN -0.005 nan 8.380 nan 0.000 0.512 82 K N 0.841 121.275 120.400 0.057 0.000 3.834 82 K HA -0.232 4.088 4.320 0.001 0.000 0.276 82 K C -0.262 176.329 176.600 -0.015 0.000 0.850 82 K CA 0.608 56.910 56.287 0.026 0.000 0.704 82 K CB -0.757 31.762 32.500 0.032 0.000 1.644 82 K HN 0.222 nan 8.250 nan 0.000 0.440 83 R N -0.450 120.016 120.500 -0.056 0.000 2.628 83 R HA 0.347 4.688 4.340 0.001 0.000 0.288 83 R C 0.105 176.327 176.300 -0.130 0.000 0.980 83 R CA -0.533 55.523 56.100 -0.073 0.000 0.891 83 R CB 1.350 31.617 30.300 -0.055 0.000 1.188 83 R HN 0.078 nan 8.270 nan 0.000 0.450 84 S N 0.509 116.151 115.700 -0.098 0.000 2.593 84 S HA 0.069 4.539 4.470 0.001 0.000 0.217 84 S C 0.297 174.837 174.600 -0.100 0.000 0.966 84 S CA 0.247 58.383 58.200 -0.107 0.000 0.914 84 S CB 0.219 63.382 63.200 -0.063 0.000 0.776 84 S HN 0.598 nan 8.310 nan 0.000 0.523 85 T N 1.394 115.892 114.554 -0.094 0.000 3.032 85 T HA 0.517 4.868 4.350 0.001 0.000 0.312 85 T C -1.315 173.342 174.700 -0.071 0.000 1.078 85 T CA -0.650 61.408 62.100 -0.070 0.000 1.028 85 T CB 0.656 69.497 68.868 -0.046 0.000 1.091 85 T HN 0.091 nan 8.240 nan 0.000 0.457 86 I N 5.757 126.287 120.570 -0.065 0.000 2.291 86 I HA 0.291 4.462 4.170 0.001 0.000 0.292 86 I C 1.059 177.142 176.117 -0.056 0.000 1.064 86 I CA -0.571 60.690 61.300 -0.065 0.000 1.269 86 I CB 0.979 38.939 38.000 -0.067 0.000 1.418 86 I HN 0.708 nan 8.210 nan 0.000 0.485 87 T N 0.624 115.147 114.554 -0.051 0.000 2.952 87 T HA 0.210 4.561 4.350 0.001 0.000 0.286 87 T C 1.204 175.872 174.700 -0.053 0.000 1.024 87 T CA -0.624 61.448 62.100 -0.045 0.000 1.029 87 T CB 1.701 70.549 68.868 -0.032 0.000 1.094 87 T HN 0.567 nan 8.240 nan 0.000 0.515 88 S N 0.259 115.927 115.700 -0.054 0.000 2.462 88 S HA -0.192 4.278 4.470 0.001 0.000 0.243 88 S C 1.884 176.456 174.600 -0.046 0.000 1.003 88 S CA 0.729 58.893 58.200 -0.060 0.000 0.970 88 S CB -0.673 62.491 63.200 -0.061 0.000 0.762 88 S HN 0.785 nan 8.310 nan 0.000 0.510 89 R N 1.376 121.855 120.500 -0.035 0.000 2.073 89 R HA -0.143 4.197 4.340 0.001 0.000 0.234 89 R C 2.033 178.315 176.300 -0.030 0.000 1.134 89 R CA 1.731 57.815 56.100 -0.026 0.000 0.952 89 R CB -0.239 30.050 30.300 -0.018 0.000 0.850 89 R HN 0.351 nan 8.270 nan 0.000 0.433 90 E N 0.721 120.899 120.200 -0.038 0.000 2.033 90 E HA -0.195 4.156 4.350 0.001 0.000 0.199 90 E C 1.911 178.478 176.600 -0.056 0.000 1.011 90 E CA 1.575 57.949 56.400 -0.044 0.000 0.815 90 E CB -0.285 29.381 29.700 -0.056 0.000 0.755 90 E HN 0.315 nan 8.360 nan 0.000 0.451 91 I N 0.852 121.377 120.570 -0.074 0.000 2.248 91 I HA -0.330 3.841 4.170 0.001 0.000 0.248 91 I C 2.496 178.568 176.117 -0.074 0.000 1.107 91 I CA 1.517 62.760 61.300 -0.095 0.000 1.373 91 I CB -0.817 37.112 38.000 -0.118 0.000 1.055 91 I HN 0.297 nan 8.210 nan 0.000 0.418 92 Q N 0.658 120.425 119.800 -0.055 0.000 1.967 92 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 92 Q C 2.332 178.315 176.000 -0.029 0.000 0.985 92 Q CA 2.953 58.733 55.803 -0.039 0.000 0.839 92 Q CB -0.212 28.509 28.738 -0.027 0.000 0.906 92 Q HN 0.410 nan 8.270 nan 0.000 0.423 93 T N -0.546 113.995 114.554 -0.021 0.000 2.833 93 T HA -0.123 4.228 4.350 0.001 0.000 0.269 93 T C 1.725 176.419 174.700 -0.010 0.000 1.054 93 T CA 1.516 63.611 62.100 -0.009 0.000 1.135 93 T CB -0.481 68.388 68.868 0.002 0.000 0.869 93 T HN 0.466 nan 8.240 nan 0.000 0.466 94 A N 0.694 123.500 122.820 -0.023 0.000 1.915 94 A HA -0.105 4.215 4.320 0.001 0.000 0.220 94 A C 2.631 180.197 177.584 -0.030 0.000 1.198 94 A CA 2.288 54.306 52.037 -0.031 0.000 0.647 94 A CB -1.363 17.601 19.000 -0.059 0.000 0.825 94 A HN 0.470 nan 8.150 nan 0.000 0.456 95 V N -0.207 119.686 119.914 -0.036 0.000 2.407 95 V HA -0.227 3.894 4.120 0.001 0.000 0.248 95 V C 2.597 178.684 176.094 -0.012 0.000 1.055 95 V CA 2.153 64.435 62.300 -0.030 0.000 1.049 95 V CB -0.699 31.103 31.823 -0.034 0.000 0.662 95 V HN 0.534 nan 8.190 nan 0.000 0.455 96 R N -0.812 119.684 120.500 -0.006 0.000 2.235 96 R HA 0.010 4.351 4.340 0.001 0.000 0.213 96 R C 2.041 178.344 176.300 0.006 0.000 1.059 96 R CA 0.900 57.002 56.100 0.003 0.000 0.997 96 R CB -0.153 30.150 30.300 0.005 0.000 0.884 96 R HN 0.444 nan 8.270 nan 0.000 0.462 97 L N -0.322 120.905 121.223 0.006 0.000 2.145 97 L HA -0.057 4.283 4.340 0.001 0.000 0.201 97 L C 2.165 179.041 176.870 0.009 0.000 1.075 97 L CA 0.621 55.468 54.840 0.012 0.000 0.773 97 L CB -0.285 41.786 42.059 0.020 0.000 0.936 97 L HN 0.064 nan 8.230 nan 0.000 0.451 98 L N -0.364 120.860 121.223 0.002 0.000 1.994 98 L HA -0.090 4.250 4.340 0.001 0.000 0.208 98 L C 0.914 177.789 176.870 0.008 0.000 1.071 98 L CA 1.070 55.912 54.840 0.002 0.000 0.745 98 L CB -0.000 42.052 42.059 -0.011 0.000 0.892 98 L HN 0.068 nan 8.230 nan 0.000 0.431 99 L N 0.195 121.421 121.223 0.006 0.000 2.399 99 L HA 0.300 4.641 4.340 0.001 0.000 0.266 99 L C -2.002 174.873 176.870 0.008 0.000 1.114 99 L CA -1.932 52.915 54.840 0.011 0.000 0.804 99 L CB -0.035 42.030 42.059 0.011 0.000 1.146 99 L HN -0.010 nan 8.230 nan 0.000 0.451 100 P HA 0.122 nan 4.420 nan 0.000 0.277 100 P C 0.658 177.954 177.300 -0.007 0.000 1.240 100 P CA -0.273 62.827 63.100 -0.001 0.000 0.798 100 P CB 0.932 32.630 31.700 -0.004 0.000 0.979 101 G N 2.048 110.844 108.800 -0.007 0.000 2.907 101 G HA2 -0.386 3.574 3.960 0.001 0.000 0.235 101 G HA3 -0.386 3.574 3.960 0.001 0.000 0.235 101 G C 1.328 176.218 174.900 -0.018 0.000 1.198 101 G CA 1.464 46.561 45.100 -0.006 0.000 0.766 101 G HN 0.539 nan 8.290 nan 0.000 0.763 102 E N -0.332 119.836 120.200 -0.054 0.000 2.097 102 E HA -0.092 4.259 4.350 0.001 0.000 0.196 102 E C 2.559 179.043 176.600 -0.193 0.000 1.000 102 E CA 0.740 57.058 56.400 -0.137 0.000 0.804 102 E CB -0.434 29.147 29.700 -0.197 0.000 0.740 102 E HN 0.291 nan 8.360 nan 0.000 0.454 103 L N 0.076 121.228 121.223 -0.119 0.000 1.989 103 L HA -0.178 4.163 4.340 0.001 0.000 0.211 103 L C 2.147 179.017 176.870 0.001 0.000 1.071 103 L CA 2.214 57.016 54.840 -0.064 0.000 0.749 103 L CB -1.264 40.778 42.059 -0.027 0.000 0.890 103 L HN 0.189 nan 8.230 nan 0.000 0.431 104 A N -0.883 121.942 122.820 0.008 0.000 1.851 104 A HA -0.305 4.015 4.320 0.001 0.000 0.216 104 A C 2.439 180.056 177.584 0.054 0.000 1.195 104 A CA 2.227 54.279 52.037 0.025 0.000 0.622 104 A CB -0.694 18.316 19.000 0.016 0.000 0.831 104 A HN 0.427 nan 8.150 nan 0.000 0.444 105 K N -1.026 119.420 120.400 0.076 0.000 1.987 105 K HA -0.259 4.061 4.320 0.001 0.000 0.216 105 K C 1.990 178.693 176.600 0.171 0.000 1.051 105 K CA 2.001 58.360 56.287 0.120 0.000 0.942 105 K CB -0.513 32.081 32.500 0.157 0.000 0.722 105 K HN 0.768 nan 8.250 nan 0.000 0.444 106 H N -0.538 118.534 119.070 0.003 0.000 2.289 106 H HA -0.188 4.369 4.556 0.001 0.000 0.296 106 H C 2.152 177.481 175.328 0.001 0.000 1.091 106 H CA 1.164 57.214 56.048 0.004 0.000 1.274 106 H CB -0.156 29.610 29.762 0.007 0.000 1.364 106 H HN 0.446 nan 8.280 nan 0.000 0.490 107 A N 0.913 123.816 122.820 0.139 0.000 1.892 107 A HA -0.187 4.134 4.320 0.001 0.000 0.218 107 A C 2.798 180.400 177.584 0.029 0.000 1.188 107 A CA 1.988 54.062 52.037 0.062 0.000 0.631 107 A CB -1.047 17.976 19.000 0.039 0.000 0.822 107 A HN 0.213 nan 8.150 nan 0.000 0.447 108 V N 0.537 120.468 119.914 0.029 0.000 2.252 108 V HA -0.296 3.824 4.120 0.001 0.000 0.249 108 V C 3.050 179.146 176.094 0.003 0.000 1.056 108 V CA 2.671 64.977 62.300 0.009 0.000 1.022 108 V CB -1.107 30.724 31.823 0.013 0.000 0.641 108 V HN 0.867 nan 8.190 nan 0.000 0.445 109 S N -0.321 115.381 115.700 0.004 0.000 2.351 109 S HA -0.289 4.182 4.470 0.001 0.000 0.220 109 S C 1.946 176.538 174.600 -0.014 0.000 1.035 109 S CA 1.788 59.979 58.200 -0.016 0.000 1.031 109 S CB -0.601 62.571 63.200 -0.047 0.000 0.928 109 S HN 0.598 nan 8.310 nan 0.000 0.433 110 E N 1.263 121.458 120.200 -0.007 0.000 2.136 110 E HA -0.156 4.195 4.350 0.001 0.000 0.202 110 E C 2.199 178.796 176.600 -0.005 0.000 1.019 110 E CA 1.551 57.950 56.400 -0.001 0.000 0.819 110 E CB -1.227 28.483 29.700 0.017 0.000 0.739 110 E HN 0.725 nan 8.360 nan 0.000 0.458 111 G N 0.364 109.158 108.800 -0.010 0.000 2.404 111 G HA2 -0.256 3.704 3.960 0.001 0.000 0.214 111 G HA3 -0.256 3.704 3.960 0.001 0.000 0.214 111 G C 1.690 176.577 174.900 -0.021 0.000 1.189 111 G CA 1.651 46.737 45.100 -0.024 0.000 0.789 111 G HN 0.445 nan 8.290 nan 0.000 0.533 112 T N -0.535 114.010 114.554 -0.015 0.000 3.007 112 T HA -0.036 4.315 4.350 0.001 0.000 0.270 112 T C 2.100 176.800 174.700 0.001 0.000 1.107 112 T CA 1.872 63.967 62.100 -0.009 0.000 1.118 112 T CB -0.196 68.668 68.868 -0.007 0.000 0.889 112 T HN 0.427 nan 8.240 nan 0.000 0.506 113 K N 0.982 121.381 120.400 -0.001 0.000 2.002 113 K HA 0.077 4.397 4.320 0.001 0.000 0.209 113 K C 2.542 179.154 176.600 0.020 0.000 1.048 113 K CA 1.273 57.564 56.287 0.006 0.000 0.930 113 K CB -0.742 31.759 32.500 0.000 0.000 0.714 113 K HN 0.372 nan 8.250 nan 0.000 0.438 114 A N 0.734 123.564 122.820 0.017 0.000 2.121 114 A HA -0.027 4.293 4.320 0.001 0.000 0.218 114 A C 2.093 179.716 177.584 0.065 0.000 1.154 114 A CA 1.149 53.206 52.037 0.034 0.000 0.679 114 A CB -0.308 18.698 19.000 0.011 0.000 0.795 114 A HN 0.207 nan 8.150 nan 0.000 0.458 115 V N -0.916 119.022 119.914 0.040 0.000 2.273 115 V HA -0.185 3.936 4.120 0.001 0.000 0.242 115 V C 2.674 178.839 176.094 0.117 0.000 1.035 115 V CA 2.360 64.700 62.300 0.066 0.000 1.013 115 V CB -1.273 30.560 31.823 0.018 0.000 0.652 115 V HN 0.544 nan 8.190 nan 0.000 0.452 116 T N 0.042 114.635 114.554 0.065 0.000 2.592 116 T HA -0.380 3.970 4.350 0.001 0.000 0.267 116 T C 1.954 176.691 174.700 0.062 0.000 1.060 116 T CA 2.547 64.678 62.100 0.052 0.000 1.167 116 T CB -0.359 68.526 68.868 0.029 0.000 0.863 116 T HN 0.412 nan 8.240 nan 0.000 0.431 117 K N -0.286 120.154 120.400 0.066 0.000 2.074 117 K HA -0.192 4.129 4.320 0.001 0.000 0.209 117 K C 2.095 178.749 176.600 0.089 0.000 1.048 117 K CA 1.593 57.918 56.287 0.065 0.000 0.926 117 K CB -0.454 32.084 32.500 0.065 0.000 0.713 117 K HN 0.509 nan 8.250 nan 0.000 0.444 118 Y N 0.913 121.211 120.300 -0.003 0.000 2.220 118 Y HA -0.158 4.393 4.550 0.001 0.000 0.291 118 Y C 2.104 178.002 175.900 -0.003 0.000 1.129 118 Y CA 2.066 60.165 58.100 -0.003 0.000 1.161 118 Y CB -0.559 37.898 38.460 -0.005 0.000 0.997 118 Y HN 0.071 nan 8.280 nan 0.000 0.522 119 T N -0.074 114.517 114.554 0.061 0.000 2.580 119 T HA -0.289 4.062 4.350 0.001 0.000 0.265 119 T C 2.161 176.806 174.700 -0.092 0.000 1.063 119 T CA 2.639 64.724 62.100 -0.024 0.000 1.170 119 T CB -0.858 68.033 68.868 0.038 0.000 0.863 119 T HN 0.624 nan 8.240 nan 0.000 0.418 120 S N 2.052 117.724 115.700 -0.047 0.000 2.374 120 S HA 0.045 4.516 4.470 0.001 0.000 0.227 120 S C 1.278 175.833 174.600 -0.074 0.000 1.037 120 S CA 0.841 59.013 58.200 -0.047 0.000 1.024 120 S CB -0.624 62.564 63.200 -0.021 0.000 0.861 120 S HN 0.635 nan 8.310 nan 0.000 0.456 121 A N 0.000 122.761 122.820 -0.099 0.000 2.254 121 A HA 0.000 4.321 4.320 0.001 0.000 0.244 121 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 121 A CB 0.000 18.955 19.000 -0.074 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486