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 2j0s_1_D DATA FIRST_RESID 66 DATA SEQUENCE PQRSVEGWIL FVTGVHEEAT EEDIHDKFAE YGEIKNIHLN LDRRTGYLKG DATA SEQUENCE YTLVEYETYK EAQAAMEGLN GQDLMGQPIS VDWCFVRGP 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 66 P HA 0.000 nan 4.420 nan 0.000 0.216 66 P C 0.000 177.362 177.300 0.103 0.000 1.155 66 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 66 P CB 0.000 31.201 31.700 -0.831 0.000 0.726 67 Q N 0.818 120.708 119.800 0.151 0.000 2.293 67 Q HA 0.443 4.783 4.340 -0.000 0.000 0.261 67 Q C -0.242 175.676 176.000 -0.138 0.000 0.960 67 Q CA -0.739 55.100 55.803 0.061 0.000 0.882 67 Q CB 2.075 30.827 28.738 0.023 0.000 1.275 67 Q HN 0.386 nan 8.270 nan 0.000 0.445 68 R N 1.873 122.036 120.500 -0.562 0.000 2.491 68 R HA 0.196 4.536 4.340 -0.000 0.000 0.283 68 R C -0.587 175.379 176.300 -0.556 0.000 1.072 68 R CA 0.161 55.602 56.100 -1.099 0.000 1.048 68 R CB 0.735 30.225 30.300 -1.350 0.000 0.983 68 R HN 0.670 nan 8.270 nan 0.000 0.450 69 S N 1.767 117.177 115.700 -0.483 0.000 2.686 69 S HA 0.018 4.488 4.470 -0.000 0.000 0.270 69 S C 1.184 175.610 174.600 -0.290 0.000 1.194 69 S CA -0.748 57.246 58.200 -0.344 0.000 0.990 69 S CB 1.544 64.603 63.200 -0.236 0.000 1.029 69 S HN 0.595 nan 8.310 nan 0.000 0.560 70 V N 0.541 120.325 119.914 -0.215 0.000 2.392 70 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 70 V C 1.078 177.097 176.094 -0.126 0.000 1.059 70 V CA 2.012 64.217 62.300 -0.157 0.000 1.051 70 V CB -0.392 31.359 31.823 -0.120 0.000 0.658 70 V HN 0.853 nan 8.190 nan 0.000 0.455 71 E N -1.310 118.823 120.200 -0.111 0.000 2.810 71 E HA 0.449 4.799 4.350 -0.000 0.000 0.214 71 E C 0.244 176.818 176.600 -0.044 0.000 0.980 71 E CA 0.437 56.800 56.400 -0.062 0.000 1.159 71 E CB 1.126 30.812 29.700 -0.023 0.000 1.047 71 E HN 0.655 nan 8.360 nan 0.000 0.484 72 G N 0.496 109.219 108.800 -0.128 0.000 2.323 72 G HA2 0.201 4.161 3.960 -0.000 0.000 0.291 72 G HA3 0.201 4.161 3.960 -0.000 0.000 0.291 72 G C -2.163 172.614 174.900 -0.206 0.000 1.278 72 G CA -1.103 43.957 45.100 -0.067 0.000 0.860 72 G HN 0.058 nan 8.290 nan 0.000 0.504 73 W N -0.000 121.421 121.300 0.203 0.000 2.532 73 W HA 0.754 5.414 4.660 -0.000 0.000 0.321 73 W C -0.126 176.581 176.519 0.312 0.000 1.037 73 W CA -0.632 56.875 57.345 0.270 0.000 1.220 73 W CB 1.779 31.432 29.460 0.322 0.000 1.361 73 W HN 0.316 nan 8.180 nan 0.000 0.468 74 I N 4.178 125.075 120.570 0.545 0.000 2.377 74 I HA 0.332 4.502 4.170 -0.000 0.000 0.293 74 I C -0.239 176.117 176.117 0.399 0.000 0.987 74 I CA -0.821 60.721 61.300 0.404 0.000 1.185 74 I CB 0.907 39.133 38.000 0.377 0.000 1.341 74 I HN 0.138 nan 8.210 nan 0.000 0.455 75 L N 5.737 127.102 121.223 0.237 0.000 2.307 75 L HA 0.406 4.746 4.340 -0.000 0.000 0.282 75 L C -0.757 176.188 176.870 0.125 0.000 1.051 75 L CA -0.501 54.415 54.840 0.127 0.000 0.804 75 L CB 1.242 43.326 42.059 0.041 0.000 1.197 75 L HN 0.439 nan 8.230 nan 0.000 0.431 76 F N 3.638 123.570 119.950 -0.029 0.000 2.385 76 F HA 0.489 5.015 4.527 -0.000 0.000 0.360 76 F C -0.303 175.492 175.800 -0.008 0.000 1.122 76 F CA -0.507 57.473 58.000 -0.032 0.000 1.090 76 F CB 1.104 40.059 39.000 -0.076 0.000 1.150 76 F HN 0.003 nan 8.300 nan 0.000 0.472 77 V N 4.789 124.481 119.914 -0.369 0.000 2.513 77 V HA 0.656 4.776 4.120 -0.000 0.000 0.299 77 V C -0.078 175.831 176.094 -0.308 0.000 1.035 77 V CA -0.476 61.696 62.300 -0.212 0.000 0.889 77 V CB 1.719 33.470 31.823 -0.120 0.000 0.988 77 V HN 0.857 nan 8.190 nan 0.000 0.440 78 T N -0.620 113.865 114.554 -0.115 0.000 2.865 78 T HA 0.712 5.062 4.350 -0.000 0.000 0.294 78 T C 0.614 175.321 174.700 0.011 0.000 1.119 78 T CA -0.104 61.969 62.100 -0.046 0.000 1.007 78 T CB 1.709 70.598 68.868 0.035 0.000 1.225 78 T HN 1.939 nan 8.240 nan 0.000 0.515 79 G N -0.078 108.742 108.800 0.034 0.000 2.160 79 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 79 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 79 G C -0.039 174.890 174.900 0.048 0.000 1.022 79 G CA -0.067 45.059 45.100 0.042 0.000 0.741 79 G HN 1.165 nan 8.290 nan 0.000 0.508 80 V N 1.180 121.115 119.914 0.034 0.000 2.488 80 V HA 0.358 4.478 4.120 -0.000 0.000 0.277 80 V C 1.065 177.198 176.094 0.066 0.000 1.046 80 V CA -0.592 61.734 62.300 0.043 0.000 0.986 80 V CB 1.047 32.863 31.823 -0.012 0.000 0.989 80 V HN 0.541 nan 8.190 nan 0.000 0.475 81 H N 3.859 122.930 119.070 0.002 0.000 2.972 81 H HA -0.011 4.545 4.556 -0.000 0.000 0.343 81 H C 1.426 176.758 175.328 0.007 0.000 1.054 81 H CA 0.762 56.811 56.048 0.001 0.000 1.412 81 H CB 0.780 30.545 29.762 0.005 0.000 1.385 81 H HN 0.835 nan 8.280 nan 0.000 0.600 82 E N 2.520 122.362 120.200 -0.596 0.000 2.338 82 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 82 E C 0.309 176.771 176.600 -0.229 0.000 1.007 82 E CA 1.285 57.484 56.400 -0.334 0.000 0.849 82 E CB 0.106 29.632 29.700 -0.290 0.000 0.774 82 E HN 0.766 nan 8.360 nan 0.000 0.506 83 E N 0.686 120.607 120.200 -0.466 0.000 2.496 83 E HA 0.280 4.630 4.350 -0.000 0.000 0.200 83 E C -0.383 176.266 176.600 0.081 0.000 1.016 83 E CA -0.280 56.085 56.400 -0.057 0.000 0.962 83 E CB 1.093 30.815 29.700 0.036 0.000 1.071 83 E HN 0.295 nan 8.360 nan 0.000 0.457 84 A N 1.459 124.320 122.820 0.068 0.000 2.340 84 A HA 0.425 4.745 4.320 -0.000 0.000 0.268 84 A C 0.587 178.197 177.584 0.044 0.000 1.100 84 A CA -0.331 51.766 52.037 0.100 0.000 0.803 84 A CB 0.452 19.520 19.000 0.112 0.000 1.043 84 A HN 0.129 nan 8.150 nan 0.000 0.488 85 T N -1.162 113.420 114.554 0.047 0.000 2.949 85 T HA 0.439 4.789 4.350 -0.000 0.000 0.287 85 T C 0.782 175.497 174.700 0.026 0.000 1.034 85 T CA -0.097 62.016 62.100 0.022 0.000 1.018 85 T CB 1.376 70.257 68.868 0.022 0.000 1.135 85 T HN 0.673 nan 8.240 nan 0.000 0.532 86 E N 0.412 120.616 120.200 0.007 0.000 2.160 86 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 86 E C 2.432 179.069 176.600 0.062 0.000 0.991 86 E CA 1.709 58.119 56.400 0.017 0.000 0.810 86 E CB -0.439 29.252 29.700 -0.015 0.000 0.742 86 E HN 0.850 nan 8.360 nan 0.000 0.466 87 E N 1.112 121.342 120.200 0.049 0.000 2.077 87 E HA -0.249 4.100 4.350 -0.000 0.000 0.193 87 E C 1.681 178.355 176.600 0.124 0.000 0.989 87 E CA 1.643 58.089 56.400 0.077 0.000 0.800 87 E CB -0.757 28.968 29.700 0.042 0.000 0.746 87 E HN 0.365 nan 8.360 nan 0.000 0.452 88 D N -0.103 120.357 120.400 0.099 0.000 2.097 88 D HA -0.076 4.564 4.640 -0.000 0.000 0.195 88 D C 2.071 178.458 176.300 0.146 0.000 0.989 88 D CA 1.329 55.392 54.000 0.105 0.000 0.827 88 D CB -0.160 40.693 40.800 0.088 0.000 0.966 88 D HN 0.434 nan 8.370 nan 0.000 0.456 89 I N 0.849 121.515 120.570 0.160 0.000 2.179 89 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 89 I C 2.435 178.736 176.117 0.307 0.000 1.088 89 I CA 1.063 62.505 61.300 0.237 0.000 1.357 89 I CB -0.524 37.546 38.000 0.117 0.000 1.051 89 I HN 0.144 nan 8.210 nan 0.000 0.409 90 H N 0.911 120.063 119.070 0.136 0.000 2.352 90 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 90 H C 1.547 176.969 175.328 0.156 0.000 1.097 90 H CA 2.048 58.175 56.048 0.132 0.000 1.311 90 H CB 0.067 29.868 29.762 0.064 0.000 1.377 90 H HN 0.291 nan 8.280 nan 0.000 0.504 91 D N 0.591 121.089 120.400 0.163 0.000 2.117 91 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 91 D C 2.334 178.650 176.300 0.026 0.000 0.987 91 D CA 0.760 54.809 54.000 0.080 0.000 0.829 91 D CB -0.030 40.828 40.800 0.096 0.000 0.961 91 D HN 0.297 nan 8.370 nan 0.000 0.460 92 K N -0.150 120.291 120.400 0.068 0.000 2.026 92 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 92 K C 2.165 178.742 176.600 -0.037 0.000 1.048 92 K CA 0.751 57.031 56.287 -0.012 0.000 0.929 92 K CB -0.469 32.005 32.500 -0.045 0.000 0.713 92 K HN 0.247 nan 8.250 nan 0.000 0.439 93 F N 0.620 120.619 119.950 0.082 0.000 2.416 93 F HA 0.049 4.576 4.527 -0.000 0.000 0.296 93 F C 2.283 178.203 175.800 0.199 0.000 1.099 93 F CA 0.506 58.631 58.000 0.208 0.000 1.427 93 F CB -0.247 38.823 39.000 0.116 0.000 1.079 93 F HN -0.027 nan 8.300 nan 0.000 0.536 94 A N 0.344 123.189 122.820 0.041 0.000 2.067 94 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 94 A C 2.056 179.627 177.584 -0.021 0.000 1.158 94 A CA 1.646 53.636 52.037 -0.079 0.000 0.661 94 A CB -0.841 17.924 19.000 -0.390 0.000 0.801 94 A HN 0.522 nan 8.150 nan 0.000 0.452 95 E N -1.227 118.896 120.200 -0.129 0.000 2.204 95 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 95 E C 1.244 177.612 176.600 -0.387 0.000 0.990 95 E CA 1.527 57.732 56.400 -0.324 0.000 0.821 95 E CB -0.441 28.937 29.700 -0.535 0.000 0.750 95 E HN 0.751 nan 8.360 nan 0.000 0.477 96 Y N -0.124 120.183 120.300 0.011 0.000 2.500 96 Y HA 0.385 4.934 4.550 -0.000 0.000 0.270 96 Y C 1.067 176.941 175.900 -0.043 0.000 1.134 96 Y CA 0.288 58.356 58.100 -0.053 0.000 1.293 96 Y CB 1.304 39.679 38.460 -0.141 0.000 1.063 96 Y HN 0.216 nan 8.280 nan 0.000 0.534 97 G N -0.882 108.069 108.800 0.251 0.000 2.321 97 G HA2 0.114 4.074 3.960 -0.000 0.000 0.298 97 G HA3 0.114 4.074 3.960 -0.000 0.000 0.298 97 G C -1.892 173.228 174.900 0.368 0.000 1.385 97 G CA -1.070 44.197 45.100 0.278 0.000 0.856 97 G HN -0.298 nan 8.290 nan 0.000 0.584 98 E N -0.432 119.941 120.200 0.288 0.000 2.265 98 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 98 E C 0.629 177.350 176.600 0.202 0.000 1.067 98 E CA -0.268 56.260 56.400 0.214 0.000 0.900 98 E CB 0.372 30.172 29.700 0.166 0.000 1.017 98 E HN 0.468 nan 8.360 nan 0.000 0.431 99 I N 5.546 126.170 120.570 0.090 0.000 2.416 99 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 99 I C 1.561 177.679 176.117 0.001 0.000 1.051 99 I CA -0.196 61.046 61.300 -0.097 0.000 1.375 99 I CB 1.110 39.062 38.000 -0.081 0.000 1.407 99 I HN 0.434 nan 8.210 nan 0.000 0.516 100 K N 3.502 123.883 120.400 -0.031 0.000 2.334 100 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 100 K C 0.167 176.777 176.600 0.016 0.000 1.045 100 K CA 0.378 56.680 56.287 0.025 0.000 1.004 100 K CB 0.009 32.542 32.500 0.056 0.000 0.837 100 K HN 0.522 nan 8.250 nan 0.000 0.510 101 N N -0.197 118.494 118.700 -0.015 0.000 2.745 101 N HA 0.392 5.132 4.740 -0.000 0.000 0.256 101 N C -1.758 173.747 175.510 -0.008 0.000 1.268 101 N CA -0.468 52.593 53.050 0.018 0.000 0.887 101 N CB 1.781 40.288 38.487 0.033 0.000 1.575 101 N HN -0.165 nan 8.380 nan 0.000 0.496 102 I N 1.933 122.540 120.570 0.062 0.000 2.571 102 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 102 I C -1.170 175.072 176.117 0.208 0.000 1.115 102 I CA -0.552 60.774 61.300 0.043 0.000 1.045 102 I CB 1.764 39.759 38.000 -0.008 0.000 1.238 102 I HN 0.410 nan 8.210 nan 0.000 0.424 103 H N 5.857 124.897 119.070 -0.050 0.000 2.504 103 H HA 0.518 5.074 4.556 -0.000 0.000 0.322 103 H C -0.972 174.293 175.328 -0.104 0.000 1.055 103 H CA -0.602 55.422 56.048 -0.039 0.000 1.231 103 H CB 1.867 31.646 29.762 0.029 0.000 1.417 103 H HN 0.279 nan 8.280 nan 0.000 0.472 104 L N 4.569 125.751 121.223 -0.068 0.000 2.408 104 L HA 0.367 4.707 4.340 -0.000 0.000 0.257 104 L C -0.875 175.874 176.870 -0.203 0.000 1.053 104 L CA -0.586 54.161 54.840 -0.155 0.000 0.922 104 L CB -0.108 41.883 42.059 -0.113 0.000 1.261 104 L HN 0.490 nan 8.230 nan 0.000 0.458 105 N N 3.241 121.752 118.700 -0.315 0.000 2.514 105 N HA 0.331 5.071 4.740 -0.000 0.000 0.277 105 N C -0.611 174.758 175.510 -0.234 0.000 1.126 105 N CA -0.318 52.578 53.050 -0.257 0.000 0.978 105 N CB 1.342 39.688 38.487 -0.236 0.000 1.106 105 N HN 0.321 nan 8.380 nan 0.000 0.461 106 L N 1.390 122.537 121.223 -0.128 0.000 2.326 106 L HA 0.154 4.494 4.340 -0.000 0.000 0.278 106 L C 0.823 177.670 176.870 -0.039 0.000 1.092 106 L CA -0.210 54.579 54.840 -0.086 0.000 0.810 106 L CB 0.444 42.456 42.059 -0.078 0.000 1.153 106 L HN 0.470 nan 8.230 nan 0.000 0.439 107 D N 3.155 123.549 120.400 -0.010 0.000 2.450 107 D HA -0.041 4.598 4.640 -0.000 0.000 0.247 107 D C 0.771 177.084 176.300 0.020 0.000 1.162 107 D CA -0.141 53.876 54.000 0.028 0.000 0.879 107 D CB 0.973 41.806 40.800 0.054 0.000 1.163 107 D HN 0.337 nan 8.370 nan 0.000 0.472 108 R N 3.504 124.021 120.500 0.028 0.000 2.193 108 R HA -0.076 4.264 4.340 -0.000 0.000 0.213 108 R C 2.029 178.338 176.300 0.015 0.000 1.055 108 R CA 0.573 56.683 56.100 0.017 0.000 0.995 108 R CB -0.324 29.992 30.300 0.026 0.000 0.893 108 R HN 0.574 nan 8.270 nan 0.000 0.459 109 R N 0.618 121.134 120.500 0.027 0.000 2.057 109 R HA -0.058 4.282 4.340 -0.000 0.000 0.224 109 R C 1.970 178.290 176.300 0.033 0.000 1.136 109 R CA 2.042 58.159 56.100 0.028 0.000 0.968 109 R CB -0.297 30.023 30.300 0.033 0.000 0.863 109 R HN 0.191 nan 8.270 nan 0.000 0.433 110 T N -4.132 110.457 114.554 0.058 0.000 3.040 110 T HA 0.264 4.614 4.350 -0.000 0.000 0.252 110 T C 1.467 176.198 174.700 0.052 0.000 1.064 110 T CA 0.496 62.663 62.100 0.111 0.000 1.110 110 T CB 0.477 69.468 68.868 0.206 0.000 0.921 110 T HN 0.491 nan 8.240 nan 0.000 0.480 111 G N 0.341 109.133 108.800 -0.013 0.000 2.176 111 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 111 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 111 G C -0.088 174.657 174.900 -0.257 0.000 0.979 111 G CA 0.201 45.212 45.100 -0.148 0.000 0.641 111 G HN 0.634 nan 8.290 nan 0.000 0.530 112 Y N -0.205 120.060 120.300 -0.059 0.000 2.480 112 Y HA 0.681 5.231 4.550 -0.000 0.000 0.323 112 Y C 1.507 177.350 175.900 -0.095 0.000 1.267 112 Y CA -1.095 56.956 58.100 -0.083 0.000 1.336 112 Y CB 0.542 38.947 38.460 -0.093 0.000 1.361 112 Y HN 0.072 nan 8.280 nan 0.000 0.518 113 L N 1.407 122.661 121.223 0.052 0.000 2.485 113 L HA 0.026 4.366 4.340 -0.000 0.000 0.275 113 L C 1.263 178.103 176.870 -0.050 0.000 1.207 113 L CA -0.073 54.735 54.840 -0.052 0.000 0.855 113 L CB 0.534 42.542 42.059 -0.085 0.000 1.114 113 L HN 0.650 nan 8.230 nan 0.000 0.485 114 K N 1.572 121.906 120.400 -0.109 0.000 2.228 114 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 114 K C 1.002 177.605 176.600 0.005 0.000 1.051 114 K CA 1.234 57.501 56.287 -0.033 0.000 0.960 114 K CB 0.124 32.629 32.500 0.007 0.000 0.743 114 K HN 0.892 nan 8.250 nan 0.000 0.458 115 G N -1.360 107.385 108.800 -0.091 0.000 2.227 115 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.168 115 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.168 115 G C -0.401 174.496 174.900 -0.004 0.000 1.006 115 G CA -0.029 45.063 45.100 -0.013 0.000 0.684 115 G HN 0.329 nan 8.290 nan 0.000 0.489 116 Y N -0.372 119.855 120.300 -0.122 0.000 2.576 116 Y HA 0.886 5.436 4.550 -0.000 0.000 0.346 116 Y C -0.259 175.481 175.900 -0.267 0.000 1.018 116 Y CA -0.817 57.103 58.100 -0.299 0.000 1.050 116 Y CB 1.729 39.913 38.460 -0.460 0.000 1.280 116 Y HN 0.334 nan 8.280 nan 0.000 0.474 117 T N 2.078 116.459 114.554 -0.289 0.000 2.883 117 T HA 0.708 5.058 4.350 -0.000 0.000 0.301 117 T C -2.007 172.576 174.700 -0.195 0.000 1.158 117 T CA -0.647 61.314 62.100 -0.231 0.000 1.007 117 T CB 1.140 69.881 68.868 -0.213 0.000 1.186 117 T HN 0.675 nan 8.240 nan 0.000 0.499 118 L N 2.827 124.008 121.223 -0.070 0.000 2.346 118 L HA 0.807 5.147 4.340 -0.000 0.000 0.276 118 L C -0.817 175.980 176.870 -0.122 0.000 1.006 118 L CA -0.736 54.085 54.840 -0.032 0.000 0.817 118 L CB 2.209 44.326 42.059 0.095 0.000 1.272 118 L HN 0.428 nan 8.230 nan 0.000 0.421 119 V N 1.737 121.548 119.914 -0.172 0.000 2.577 119 V HA 0.466 4.586 4.120 -0.000 0.000 0.303 119 V C -0.543 175.457 176.094 -0.156 0.000 1.042 119 V CA -0.671 61.454 62.300 -0.291 0.000 0.872 119 V CB 1.835 33.267 31.823 -0.652 0.000 0.998 119 V HN 0.770 nan 8.190 nan 0.000 0.423 120 E N 3.166 123.261 120.200 -0.175 0.000 2.183 120 E HA 0.664 5.014 4.350 -0.000 0.000 0.271 120 E C -1.882 174.620 176.600 -0.163 0.000 0.919 120 E CA -0.485 55.892 56.400 -0.038 0.000 0.781 120 E CB 1.680 31.392 29.700 0.019 0.000 1.140 120 E HN 0.607 nan 8.360 nan 0.000 0.402 121 Y N 1.092 121.509 120.300 0.194 0.000 2.570 121 Y HA 0.147 4.697 4.550 -0.000 0.000 0.345 121 Y C 1.068 177.125 175.900 0.262 0.000 1.014 121 Y CA -0.727 57.497 58.100 0.208 0.000 1.063 121 Y CB 1.718 40.306 38.460 0.213 0.000 1.272 121 Y HN 0.700 nan 8.280 nan 0.000 0.477 122 E N 0.360 120.797 120.200 0.396 0.000 2.107 122 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 122 E C 0.320 177.202 176.600 0.471 0.000 0.982 122 E CA 1.203 57.805 56.400 0.336 0.000 0.809 122 E CB 0.146 29.983 29.700 0.228 0.000 0.756 122 E HN 0.655 nan 8.360 nan 0.000 0.459 123 T N -3.186 111.625 114.554 0.428 0.000 2.945 123 T HA 0.153 4.503 4.350 -0.000 0.000 0.286 123 T C 0.552 175.362 174.700 0.184 0.000 1.025 123 T CA -0.673 61.656 62.100 0.381 0.000 1.039 123 T CB 1.077 70.078 68.868 0.221 0.000 1.068 123 T HN 0.225 nan 8.240 nan 0.000 0.497 124 Y N 1.472 121.604 120.300 -0.280 0.000 2.163 124 Y HA -0.007 4.543 4.550 -0.000 0.000 0.288 124 Y C 2.674 178.427 175.900 -0.246 0.000 1.136 124 Y CA 1.931 59.604 58.100 -0.713 0.000 1.147 124 Y CB -0.080 37.888 38.460 -0.819 0.000 0.987 124 Y HN 0.789 nan 8.280 nan 0.000 0.509 125 K N 0.410 120.869 120.400 0.098 0.000 2.044 125 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 125 K C 1.872 178.427 176.600 -0.075 0.000 1.049 125 K CA 2.294 58.615 56.287 0.056 0.000 0.927 125 K CB -0.206 32.330 32.500 0.060 0.000 0.713 125 K HN 0.497 nan 8.250 nan 0.000 0.443 126 E N -0.180 119.953 120.200 -0.111 0.000 2.031 126 E HA -0.202 4.147 4.350 -0.000 0.000 0.193 126 E C 2.020 178.255 176.600 -0.608 0.000 0.994 126 E CA 1.181 57.397 56.400 -0.308 0.000 0.800 126 E CB -0.177 29.370 29.700 -0.254 0.000 0.752 126 E HN 0.438 nan 8.360 nan 0.000 0.447 127 A N 1.218 123.780 122.820 -0.431 0.000 1.883 127 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 127 A C 2.143 179.450 177.584 -0.462 0.000 1.186 127 A CA 1.854 53.697 52.037 -0.322 0.000 0.624 127 A CB -0.603 18.444 19.000 0.079 0.000 0.822 127 A HN 0.240 nan 8.150 nan 0.000 0.444 128 Q N -0.831 118.728 119.800 -0.402 0.000 2.079 128 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 128 Q C 2.230 178.039 176.000 -0.318 0.000 0.974 128 Q CA 1.365 56.947 55.803 -0.367 0.000 0.840 128 Q CB -0.327 28.321 28.738 -0.151 0.000 0.898 128 Q HN 0.620 nan 8.270 nan 0.000 0.430 129 A N 0.645 123.303 122.820 -0.270 0.000 1.940 129 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 129 A C 2.202 179.444 177.584 -0.571 0.000 1.176 129 A CA 1.753 53.645 52.037 -0.242 0.000 0.631 129 A CB -0.817 18.143 19.000 -0.067 0.000 0.814 129 A HN 0.537 nan 8.150 nan 0.000 0.446 130 A N -0.980 121.420 122.820 -0.701 0.000 1.929 130 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 130 A C 2.232 179.426 177.584 -0.650 0.000 1.176 130 A CA 1.605 53.052 52.037 -0.984 0.000 0.628 130 A CB -0.453 18.323 19.000 -0.373 0.000 0.816 130 A HN 0.613 nan 8.150 nan 0.000 0.444 131 M N -0.470 118.845 119.600 -0.474 0.000 2.099 131 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 131 M C 1.822 177.922 176.300 -0.333 0.000 1.067 131 M CA 2.013 57.074 55.300 -0.398 0.000 1.124 131 M CB -0.166 32.094 32.600 -0.568 0.000 1.353 131 M HN 0.488 nan 8.290 nan 0.000 0.410 132 E N -0.440 119.570 120.200 -0.316 0.000 2.150 132 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 132 E C 1.863 178.336 176.600 -0.212 0.000 0.985 132 E CA 1.037 57.309 56.400 -0.213 0.000 0.814 132 E CB -0.212 29.399 29.700 -0.149 0.000 0.752 132 E HN 0.731 nan 8.360 nan 0.000 0.466 133 G N 0.370 108.968 108.800 -0.337 0.000 2.408 133 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 133 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 133 G C 1.424 176.187 174.900 -0.228 0.000 1.156 133 G CA 0.207 45.157 45.100 -0.250 0.000 0.793 133 G HN 0.081 nan 8.290 nan 0.000 0.535 134 L N -0.178 120.827 121.223 -0.364 0.000 2.556 134 L HA 0.248 4.588 4.340 -0.000 0.000 0.226 134 L C 0.728 177.496 176.870 -0.169 0.000 1.089 134 L CA -0.399 54.271 54.840 -0.285 0.000 0.864 134 L CB 0.065 41.823 42.059 -0.502 0.000 1.067 134 L HN 0.055 nan 8.230 nan 0.000 0.477 135 N N 0.913 119.520 118.700 -0.155 0.000 2.440 135 N HA 0.209 4.949 4.740 -0.000 0.000 0.265 135 N C 1.059 176.529 175.510 -0.067 0.000 1.239 135 N CA 1.304 54.297 53.050 -0.095 0.000 0.909 135 N CB 0.671 39.096 38.487 -0.103 0.000 1.066 135 N HN 0.288 nan 8.380 nan 0.000 0.474 136 G N 1.708 110.482 108.800 -0.042 0.000 2.175 136 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 136 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 136 G C -0.075 174.808 174.900 -0.030 0.000 0.982 136 G CA 0.001 45.083 45.100 -0.029 0.000 0.641 136 G HN 0.615 nan 8.290 nan 0.000 0.527 137 Q N 0.560 120.335 119.800 -0.041 0.000 2.249 137 Q HA 0.544 4.884 4.340 -0.000 0.000 0.226 137 Q C -0.437 175.547 176.000 -0.027 0.000 0.983 137 Q CA -0.384 55.396 55.803 -0.038 0.000 0.930 137 Q CB 0.752 29.458 28.738 -0.054 0.000 1.193 137 Q HN 0.341 nan 8.270 nan 0.000 0.508 138 D N 0.173 120.558 120.400 -0.024 0.000 2.294 138 D HA 0.659 5.299 4.640 -0.000 0.000 0.250 138 D C -0.825 175.468 176.300 -0.011 0.000 1.058 138 D CA -0.246 53.743 54.000 -0.018 0.000 0.950 138 D CB 0.787 41.573 40.800 -0.023 0.000 1.158 138 D HN 0.335 nan 8.370 nan 0.000 0.453 139 L N 1.186 122.404 121.223 -0.008 0.000 4.884 139 L HA 0.135 4.475 4.340 -0.000 0.000 0.253 139 L C -1.714 175.158 176.870 0.004 0.000 1.102 139 L CA -0.103 54.740 54.840 0.005 0.000 1.169 139 L CB 0.156 42.238 42.059 0.038 0.000 1.896 139 L HN 0.439 nan 8.230 nan 0.000 0.559 140 M N 5.533 125.094 119.600 -0.066 0.000 3.231 140 M HA 0.561 5.041 4.480 -0.000 0.000 0.231 140 M C 1.022 177.230 176.300 -0.154 0.000 1.136 140 M CA 0.649 55.885 55.300 -0.107 0.000 0.990 140 M CB 0.995 33.508 32.600 -0.146 0.000 1.291 140 M HN 0.853 nan 8.290 nan 0.000 0.565 141 G N 0.131 108.872 108.800 -0.098 0.000 2.318 141 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.172 141 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.172 141 G C -0.321 174.541 174.900 -0.062 0.000 1.002 141 G CA -0.483 44.563 45.100 -0.090 0.000 0.697 141 G HN 0.532 nan 8.290 nan 0.000 0.483 142 Q N 0.252 120.024 119.800 -0.047 0.000 2.423 142 Q HA 0.720 5.060 4.340 -0.000 0.000 0.278 142 Q C -3.242 172.757 176.000 -0.002 0.000 1.097 142 Q CA -2.436 53.358 55.803 -0.015 0.000 0.809 142 Q CB 3.294 32.036 28.738 0.007 0.000 1.391 142 Q HN 0.178 nan 8.270 nan 0.000 0.428 143 P HA 0.199 nan 4.420 nan 0.000 0.281 143 P C -0.345 176.964 177.300 0.014 0.000 1.252 143 P CA -0.235 62.866 63.100 0.002 0.000 0.778 143 P CB 0.752 32.451 31.700 -0.002 0.000 0.895 144 I N -0.456 120.123 120.570 0.016 0.000 2.499 144 I HA 0.483 4.652 4.170 -0.000 0.000 0.296 144 I C -0.070 176.057 176.117 0.016 0.000 0.992 144 I CA -0.497 60.820 61.300 0.028 0.000 1.297 144 I CB 1.083 39.117 38.000 0.057 0.000 1.410 144 I HN 0.093 nan 8.210 nan 0.000 0.507 145 S N 3.921 119.634 115.700 0.021 0.000 2.525 145 S HA 0.682 5.152 4.470 -0.000 0.000 0.290 145 S C -0.385 174.227 174.600 0.019 0.000 1.152 145 S CA -0.613 57.596 58.200 0.015 0.000 1.072 145 S CB 1.842 65.058 63.200 0.028 0.000 1.027 145 S HN 0.480 nan 8.310 nan 0.000 0.500 146 V N 3.452 123.362 119.914 -0.006 0.000 2.577 146 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 146 V C -0.724 175.314 176.094 -0.092 0.000 1.042 146 V CA -0.700 61.590 62.300 -0.016 0.000 0.872 146 V CB 1.932 33.753 31.823 -0.003 0.000 0.998 146 V HN 0.826 nan 8.190 nan 0.000 0.423 147 D N 1.482 121.832 120.400 -0.083 0.000 2.596 147 D HA 0.351 4.991 4.640 -0.000 0.000 0.262 147 D C -1.059 175.160 176.300 -0.135 0.000 1.210 147 D CA -0.480 53.442 54.000 -0.131 0.000 0.873 147 D CB 2.053 42.871 40.800 0.029 0.000 1.408 147 D HN 0.411 nan 8.370 nan 0.000 0.441 148 W N 0.302 121.636 121.300 0.057 0.000 2.137 148 W HA 0.172 4.832 4.660 -0.000 0.000 0.344 148 W C 1.650 178.183 176.519 0.024 0.000 1.286 148 W CA -0.565 56.821 57.345 0.069 0.000 1.240 148 W CB 0.491 29.997 29.460 0.077 0.000 1.141 148 W HN 0.361 nan 8.180 nan 0.000 0.579 149 C N 1.685 121.147 119.300 0.270 0.000 2.541 149 C HA 0.285 4.745 4.460 -0.000 0.000 0.284 149 C C 0.439 175.164 174.990 -0.442 0.000 1.341 149 C CA 0.107 59.027 59.018 -0.164 0.000 1.732 149 C CB -0.894 26.698 27.740 -0.247 0.000 2.126 149 C HN 0.434 nan 8.230 nan 0.000 0.505 150 F N 0.737 120.774 119.950 0.145 0.000 2.532 150 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 150 F C 0.132 175.970 175.800 0.064 0.000 1.089 150 F CA -0.693 57.344 58.000 0.062 0.000 0.926 150 F CB 1.479 40.496 39.000 0.029 0.000 1.168 150 F HN 0.119 nan 8.300 nan 0.000 0.459 151 V N -1.509 118.529 119.914 0.207 0.000 3.141 151 V HA 0.964 5.084 4.120 -0.000 0.000 0.312 151 V C -0.172 175.972 176.094 0.082 0.000 1.157 151 V CA -1.393 60.974 62.300 0.112 0.000 1.041 151 V CB 0.937 32.804 31.823 0.074 0.000 1.071 151 V HN 0.999 nan 8.190 nan 0.000 0.441 152 R N 0.514 121.042 120.500 0.047 0.000 2.738 152 R HA 0.708 5.048 4.340 -0.000 0.000 0.268 152 R C 0.793 177.108 176.300 0.024 0.000 1.062 152 R CA 0.289 56.406 56.100 0.028 0.000 1.158 152 R CB -0.451 29.860 30.300 0.018 0.000 1.046 152 R HN 2.128 nan 8.270 nan 0.000 0.493 153 G N 1.538 110.346 108.800 0.014 0.000 2.570 153 G HA2 0.475 4.435 3.960 -0.000 0.000 0.276 153 G HA3 0.475 4.435 3.960 -0.000 0.000 0.276 153 G C -1.271 173.634 174.900 0.008 0.000 1.346 153 G CA -0.281 44.825 45.100 0.011 0.000 1.034 153 G HN 0.824 nan 8.290 nan 0.000 0.512 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.103 63.100 0.004 0.000 0.800 154 P CB 0.000 31.702 31.700 0.003 0.000 0.726