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 3gto_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVDL 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.649 176.600 0.081 0.000 0.988 72 K CA 0.000 56.333 56.287 0.076 0.000 0.838 72 K CB 0.000 32.526 32.500 0.042 0.000 1.064 73 A N -0.213 122.572 122.820 -0.059 0.000 4.087 73 A HA 0.752 5.072 4.320 -0.001 0.000 0.137 73 A C -1.546 175.685 177.584 -0.589 0.000 1.114 73 A CA 0.037 51.921 52.037 -0.256 0.000 2.001 73 A CB 0.889 19.811 19.000 -0.130 0.000 2.638 73 A HN 0.652 nan 8.150 nan 0.000 1.123 74 I N 0.485 120.812 120.570 -0.405 0.000 2.446 74 I HA 0.118 4.288 4.170 -0.001 0.000 0.309 74 I C -2.982 172.973 176.117 -0.270 0.000 2.035 74 I CA -0.492 60.590 61.300 -0.363 0.000 1.141 74 I CB 0.342 38.032 38.000 -0.516 0.000 1.789 74 I HN 0.686 nan 8.210 nan 0.000 0.545 75 P HA 0.395 nan 4.420 nan 0.000 0.281 75 P C 0.673 177.869 177.300 -0.174 0.000 1.264 75 P CA -0.592 62.414 63.100 -0.158 0.000 0.824 75 P CB 1.405 33.036 31.700 -0.116 0.000 1.092 76 K N -0.114 120.191 120.400 -0.159 0.000 2.163 76 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 76 K C 0.314 176.799 176.600 -0.191 0.000 1.048 76 K CA 1.711 57.890 56.287 -0.180 0.000 0.928 76 K CB -0.072 32.348 32.500 -0.133 0.000 0.716 76 K HN 0.559 nan 8.250 nan 0.000 0.459 77 D N -0.507 119.809 120.400 -0.140 0.000 2.549 77 D HA 0.078 4.717 4.640 -0.001 0.000 0.270 77 D C -0.509 175.729 176.300 -0.102 0.000 1.181 77 D CA -0.512 53.421 54.000 -0.113 0.000 1.070 77 D CB 0.261 41.016 40.800 -0.074 0.000 1.154 77 D HN 0.086 nan 8.370 nan 0.000 0.602 78 Q N -0.748 119.013 119.800 -0.064 0.000 2.432 78 Q HA -0.197 4.143 4.340 -0.001 0.000 0.349 78 Q C -1.001 174.975 176.000 -0.041 0.000 1.441 78 Q CA 0.658 56.435 55.803 -0.044 0.000 0.926 78 Q CB -1.062 27.645 28.738 -0.053 0.000 1.124 78 Q HN 0.330 nan 8.270 nan 0.000 0.331 79 R N -0.339 120.164 120.500 0.005 0.000 2.584 79 R HA 0.687 5.027 4.340 -0.001 0.000 0.276 79 R C 0.115 176.509 176.300 0.156 0.000 1.046 79 R CA 0.337 56.481 56.100 0.075 0.000 0.906 79 R CB 1.370 31.683 30.300 0.023 0.000 1.215 79 R HN 0.323 nan 8.270 nan 0.000 0.449 80 A N 0.966 123.890 122.820 0.174 0.000 2.011 80 A HA 0.125 4.445 4.320 -0.001 0.000 0.204 80 A C 0.183 177.861 177.584 0.157 0.000 1.520 80 A CA 0.663 52.783 52.037 0.138 0.000 0.819 80 A CB -0.349 18.700 19.000 0.080 0.000 1.087 80 A HN 0.798 nan 8.150 nan 0.000 0.526 81 T N 1.802 116.452 114.554 0.161 0.000 2.274 81 T HA -0.055 4.294 4.350 -0.001 0.000 0.178 81 T C 0.257 174.944 174.700 -0.023 0.000 1.049 81 T CA 0.626 62.786 62.100 0.100 0.000 1.255 81 T CB -1.370 67.623 68.868 0.209 0.000 0.980 81 T HN 0.546 nan 8.240 nan 0.000 0.434 82 T N 7.747 122.255 114.554 -0.078 0.000 2.718 82 T HA 0.077 4.426 4.350 -0.001 0.000 0.265 82 T C -0.526 174.004 174.700 -0.282 0.000 1.014 82 T CA -0.285 61.759 62.100 -0.094 0.000 1.172 82 T CB 0.359 69.187 68.868 -0.067 0.000 1.007 82 T HN 0.612 nan 8.240 nan 0.000 0.500 83 P HA -0.077 nan 4.420 nan 0.000 0.221 83 P C 0.483 177.600 177.300 -0.306 0.000 1.150 83 P CA 0.732 63.600 63.100 -0.387 0.000 0.800 83 P CB 0.087 31.839 31.700 0.086 0.000 0.787 84 Y N -0.228 119.928 120.300 -0.240 0.000 2.469 84 Y HA 0.058 4.607 4.550 -0.001 0.000 0.353 84 Y C 1.655 177.439 175.900 -0.192 0.000 1.269 84 Y CA 0.276 58.280 58.100 -0.160 0.000 1.504 84 Y CB -0.192 38.210 38.460 -0.095 0.000 1.369 84 Y HN -0.158 nan 8.280 nan 0.000 0.654 85 M N 1.880 121.486 119.600 0.011 0.000 2.101 85 M HA 0.190 4.670 4.480 -0.001 0.000 0.340 85 M C -0.472 175.846 176.300 0.030 0.000 1.057 85 M CA -0.732 54.553 55.300 -0.026 0.000 0.984 85 M CB 0.600 33.182 32.600 -0.029 0.000 1.560 85 M HN 0.814 nan 8.290 nan 0.000 0.435 86 T N 1.591 116.165 114.554 0.034 0.000 2.928 86 T HA 0.132 4.482 4.350 -0.001 0.000 0.305 86 T C 1.105 175.874 174.700 0.115 0.000 1.035 86 T CA -0.424 61.745 62.100 0.114 0.000 1.145 86 T CB 0.618 69.583 68.868 0.162 0.000 0.963 86 T HN 0.844 nan 8.240 nan 0.000 0.545 87 K N 2.248 122.690 120.400 0.071 0.000 2.059 87 K HA -0.268 4.052 4.320 -0.001 0.000 0.212 87 K C 1.460 178.007 176.600 -0.088 0.000 1.050 87 K CA 1.809 58.050 56.287 -0.076 0.000 0.927 87 K CB -0.982 31.385 32.500 -0.221 0.000 0.714 87 K HN 0.711 nan 8.250 nan 0.000 0.447 88 Y N 2.204 122.504 120.300 0.000 0.000 2.069 88 Y HA -0.247 4.303 4.550 -0.001 0.000 0.278 88 Y C 2.501 178.405 175.900 0.006 0.000 1.175 88 Y CA 1.871 59.973 58.100 0.003 0.000 1.134 88 Y CB -0.753 37.708 38.460 0.003 0.000 0.965 88 Y HN 0.207 nan 8.280 nan 0.000 0.498 89 E N -0.006 120.303 120.200 0.181 0.000 2.033 89 E HA -0.320 4.029 4.350 -0.001 0.000 0.199 89 E C 2.323 178.961 176.600 0.063 0.000 1.011 89 E CA 1.816 58.276 56.400 0.099 0.000 0.815 89 E CB -0.317 29.421 29.700 0.064 0.000 0.755 89 E HN 0.482 nan 8.360 nan 0.000 0.451 90 R N 1.116 121.640 120.500 0.040 0.000 2.080 90 R HA -0.152 4.188 4.340 -0.001 0.000 0.236 90 R C 2.313 178.620 176.300 0.010 0.000 1.137 90 R CA 1.700 57.811 56.100 0.018 0.000 0.943 90 R CB -0.489 29.812 30.300 0.003 0.000 0.846 90 R HN 0.144 nan 8.270 nan 0.000 0.431 91 A N 1.395 124.211 122.820 -0.007 0.000 1.873 91 A HA -0.259 4.061 4.320 -0.001 0.000 0.218 91 A C 2.342 179.931 177.584 0.008 0.000 1.193 91 A CA 1.912 53.939 52.037 -0.017 0.000 0.629 91 A CB -0.774 18.197 19.000 -0.048 0.000 0.826 91 A HN 0.549 nan 8.150 nan 0.000 0.447 92 R N -0.609 119.908 120.500 0.028 0.000 2.096 92 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 92 R C 1.831 178.152 176.300 0.035 0.000 1.127 92 R CA 1.694 57.816 56.100 0.037 0.000 0.968 92 R CB -0.321 30.012 30.300 0.055 0.000 0.861 92 R HN 0.444 nan 8.270 nan 0.000 0.440 93 I N 1.067 121.660 120.570 0.038 0.000 2.113 93 I HA -0.272 3.897 4.170 -0.001 0.000 0.238 93 I C 2.334 178.469 176.117 0.030 0.000 1.070 93 I CA 1.323 62.647 61.300 0.039 0.000 1.332 93 I CB -1.246 36.780 38.000 0.043 0.000 1.044 93 I HN 0.291 nan 8.210 nan 0.000 0.402 94 L N 0.580 121.815 121.223 0.021 0.000 1.997 94 L HA -0.227 4.113 4.340 -0.001 0.000 0.216 94 L C 2.692 179.569 176.870 0.012 0.000 1.074 94 L CA 1.905 56.754 54.840 0.014 0.000 0.763 94 L CB -1.276 40.786 42.059 0.004 0.000 0.890 94 L HN 0.342 nan 8.230 nan 0.000 0.434 95 G N -0.692 108.114 108.800 0.011 0.000 2.586 95 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.218 95 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.218 95 G C 1.474 176.382 174.900 0.013 0.000 1.216 95 G CA 1.537 46.643 45.100 0.010 0.000 0.786 95 G HN 0.385 nan 8.290 nan 0.000 0.583 96 T N 0.241 114.807 114.554 0.021 0.000 2.881 96 T HA -0.041 4.308 4.350 -0.001 0.000 0.270 96 T C 2.376 177.090 174.700 0.022 0.000 1.068 96 T CA 1.093 63.207 62.100 0.023 0.000 1.131 96 T CB -0.027 68.860 68.868 0.032 0.000 0.871 96 T HN 0.045 nan 8.240 nan 0.000 0.479 97 R N 1.394 121.908 120.500 0.023 0.000 2.066 97 R HA 0.308 4.647 4.340 -0.001 0.000 0.224 97 R C 2.702 179.004 176.300 0.003 0.000 1.122 97 R CA 1.256 57.367 56.100 0.019 0.000 0.974 97 R CB -1.244 29.073 30.300 0.028 0.000 0.871 97 R HN 0.389 nan 8.270 nan 0.000 0.435 98 A N 2.211 125.033 122.820 0.003 0.000 1.997 98 A HA -0.190 4.129 4.320 -0.001 0.000 0.221 98 A C 2.112 179.692 177.584 -0.007 0.000 1.172 98 A CA 1.576 53.611 52.037 -0.004 0.000 0.645 98 A CB -0.707 18.292 19.000 -0.002 0.000 0.813 98 A HN 0.332 nan 8.150 nan 0.000 0.454 99 L N -0.420 120.801 121.223 -0.003 0.000 1.988 99 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 99 L C 2.387 179.251 176.870 -0.010 0.000 1.071 99 L CA 2.558 57.396 54.840 -0.005 0.000 0.744 99 L CB -1.518 40.541 42.059 0.001 0.000 0.893 99 L HN 0.556 nan 8.230 nan 0.000 0.433 100 Q N -0.033 119.761 119.800 -0.010 0.000 2.077 100 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 100 Q C 2.225 178.201 176.000 -0.039 0.000 0.989 100 Q CA 2.291 58.082 55.803 -0.020 0.000 0.853 100 Q CB -0.224 28.504 28.738 -0.016 0.000 0.907 100 Q HN 0.562 nan 8.270 nan 0.000 0.418 101 I N 0.811 121.356 120.570 -0.042 0.000 2.127 101 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 101 I C 2.548 178.640 176.117 -0.043 0.000 1.075 101 I CA 1.548 62.815 61.300 -0.054 0.000 1.334 101 I CB -0.477 37.496 38.000 -0.045 0.000 1.040 101 I HN 0.220 nan 8.210 nan 0.000 0.405 102 S N 0.051 115.733 115.700 -0.029 0.000 2.537 102 S HA -0.085 4.385 4.470 -0.001 0.000 0.240 102 S C 1.409 175.996 174.600 -0.022 0.000 0.981 102 S CA 0.778 58.964 58.200 -0.023 0.000 0.948 102 S CB -0.428 62.762 63.200 -0.016 0.000 0.759 102 S HN 0.420 nan 8.310 nan 0.000 0.531 103 M N 3.037 122.622 119.600 -0.026 0.000 3.123 103 M HA 0.226 4.706 4.480 -0.001 0.000 0.283 103 M C -0.152 176.130 176.300 -0.029 0.000 1.191 103 M CA -0.349 54.937 55.300 -0.023 0.000 1.012 103 M CB 0.062 32.652 32.600 -0.018 0.000 1.247 103 M HN 0.433 nan 8.290 nan 0.000 0.542 104 N N 0.106 118.785 118.700 -0.035 0.000 2.718 104 N HA -0.202 4.537 4.740 -0.001 0.000 0.268 104 N C -0.665 174.813 175.510 -0.053 0.000 0.965 104 N CA 0.851 53.875 53.050 -0.043 0.000 0.817 104 N CB -1.231 37.237 38.487 -0.032 0.000 0.914 104 N HN 0.455 nan 8.380 nan 0.000 0.558 105 A N -0.002 122.778 122.820 -0.068 0.000 2.282 105 A HA 0.733 5.053 4.320 -0.001 0.000 0.319 105 A C -1.923 175.566 177.584 -0.158 0.000 1.121 105 A CA -1.428 50.554 52.037 -0.090 0.000 0.836 105 A CB 0.398 19.352 19.000 -0.077 0.000 1.146 105 A HN 0.339 nan 8.150 nan 0.000 0.494 106 P HA 0.310 nan 4.420 nan 0.000 0.268 106 P C -0.690 176.271 177.300 -0.564 0.000 1.205 106 P CA -0.122 62.785 63.100 -0.322 0.000 0.771 106 P CB 0.526 32.046 31.700 -0.300 0.000 0.858 107 V N 2.787 122.444 119.914 -0.429 0.000 2.716 107 V HA 0.279 4.399 4.120 -0.001 0.000 0.304 107 V C 0.591 176.436 176.094 -0.415 0.000 1.053 107 V CA -0.018 62.044 62.300 -0.397 0.000 0.984 107 V CB 0.836 32.564 31.823 -0.157 0.000 1.021 107 V HN 0.516 nan 8.190 nan 0.000 0.467 108 F N 1.297 121.250 119.950 0.005 0.000 2.683 108 F HA 0.397 4.924 4.527 -0.000 0.000 0.306 108 F C 0.269 176.072 175.800 0.004 0.000 1.102 108 F CA -0.233 57.770 58.000 0.005 0.000 1.244 108 F CB 0.972 39.976 39.000 0.006 0.000 1.029 108 F HN 0.272 nan 8.300 nan 0.000 0.545 109 V N -1.583 118.414 119.914 0.138 0.000 3.145 109 V HA 0.377 4.497 4.120 -0.001 0.000 0.311 109 V C -0.994 175.131 176.094 0.052 0.000 1.238 109 V CA -1.031 61.321 62.300 0.087 0.000 1.066 109 V CB 1.982 33.842 31.823 0.062 0.000 1.144 109 V HN -0.265 nan 8.190 nan 0.000 0.465 110 D N 2.122 122.545 120.400 0.038 0.000 2.373 110 D HA 0.466 5.106 4.640 -0.001 0.000 0.227 110 D C -0.665 175.644 176.300 0.015 0.000 1.091 110 D CA -0.361 53.654 54.000 0.025 0.000 0.840 110 D CB 1.179 41.992 40.800 0.023 0.000 1.060 110 D HN 0.187 nan 8.370 nan 0.000 0.502 111 L N 2.346 123.574 121.223 0.008 0.000 2.623 111 L HA 0.084 4.423 4.340 -0.001 0.000 0.281 111 L C 1.626 178.498 176.870 0.004 0.000 1.150 111 L CA 0.315 55.157 54.840 0.003 0.000 0.965 111 L CB -0.732 41.325 42.059 -0.004 0.000 1.303 111 L HN 0.457 nan 8.230 nan 0.000 0.467 112 E N 1.616 121.819 120.200 0.005 0.000 2.516 112 E HA 0.016 4.365 4.350 -0.001 0.000 0.199 112 E C 1.210 177.812 176.600 0.002 0.000 1.069 112 E CA 0.714 57.117 56.400 0.005 0.000 0.876 112 E CB 0.441 30.144 29.700 0.006 0.000 0.843 112 E HN 0.963 nan 8.360 nan 0.000 0.530 113 G N 0.447 109.248 108.800 0.001 0.000 3.845 113 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.198 113 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.198 113 G C -0.136 174.763 174.900 -0.002 0.000 0.890 113 G CA -0.498 44.602 45.100 -0.001 0.000 0.885 113 G HN 0.229 nan 8.290 nan 0.000 0.407 114 E N 0.792 120.991 120.200 -0.002 0.000 2.371 114 E HA 0.504 4.853 4.350 -0.001 0.000 0.257 114 E C 0.452 177.048 176.600 -0.007 0.000 1.134 114 E CA 0.416 56.813 56.400 -0.004 0.000 0.919 114 E CB 0.952 30.650 29.700 -0.003 0.000 1.025 114 E HN 0.306 nan 8.360 nan 0.000 0.438 115 T N -2.907 111.642 114.554 -0.008 0.000 3.407 115 T HA 0.065 4.414 4.350 -0.001 0.000 0.308 115 T C -0.417 174.276 174.700 -0.012 0.000 0.919 115 T CA -0.551 61.543 62.100 -0.011 0.000 0.960 115 T CB -0.103 68.759 68.868 -0.010 0.000 1.193 115 T HN 0.356 nan 8.240 nan 0.000 0.568 116 D N 3.142 123.536 120.400 -0.010 0.000 2.350 116 D HA 0.322 4.962 4.640 -0.001 0.000 0.249 116 D C -0.895 175.398 176.300 -0.012 0.000 1.119 116 D CA -2.006 51.988 54.000 -0.010 0.000 0.886 116 D CB 1.757 42.552 40.800 -0.008 0.000 1.195 116 D HN -0.025 nan 8.370 nan 0.000 0.437 117 P HA -0.124 nan 4.420 nan 0.000 0.216 117 P C 1.596 178.889 177.300 -0.011 0.000 1.153 117 P CA 0.528 63.618 63.100 -0.016 0.000 0.844 117 P CB 0.132 31.822 31.700 -0.017 0.000 0.787 118 L N 0.050 121.268 121.223 -0.008 0.000 2.027 118 L HA 0.003 4.342 4.340 -0.001 0.000 0.206 118 L C 2.652 179.520 176.870 -0.004 0.000 1.074 118 L CA 1.877 56.713 54.840 -0.005 0.000 0.745 118 L CB -1.155 40.901 42.059 -0.006 0.000 0.898 118 L HN -0.288 nan 8.230 nan 0.000 0.433 119 R N -0.510 119.987 120.500 -0.005 0.000 2.127 119 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 119 R C 2.022 178.321 176.300 -0.001 0.000 1.134 119 R CA 1.711 57.809 56.100 -0.003 0.000 0.975 119 R CB -0.554 29.743 30.300 -0.004 0.000 0.865 119 R HN 0.483 nan 8.270 nan 0.000 0.447 120 I N -0.392 120.176 120.570 -0.004 0.000 2.406 120 I HA -0.032 4.138 4.170 -0.001 0.000 0.249 120 I C 1.911 178.030 176.117 0.003 0.000 1.122 120 I CA 1.191 62.489 61.300 -0.003 0.000 1.431 120 I CB -0.325 37.667 38.000 -0.013 0.000 1.087 120 I HN 0.194 nan 8.210 nan 0.000 0.424 121 A N -0.322 122.500 122.820 0.003 0.000 1.969 121 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 121 A C 2.317 179.910 177.584 0.016 0.000 1.169 121 A CA 1.397 53.441 52.037 0.011 0.000 0.635 121 A CB -0.555 18.450 19.000 0.009 0.000 0.810 121 A HN 0.367 nan 8.150 nan 0.000 0.445 122 M N -1.035 118.571 119.600 0.010 0.000 2.175 122 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 122 M C 2.227 178.534 176.300 0.013 0.000 1.063 122 M CA 1.905 57.210 55.300 0.009 0.000 1.119 122 M CB -0.264 32.338 32.600 0.003 0.000 1.377 122 M HN 0.459 nan 8.290 nan 0.000 0.415 123 K N 0.795 121.203 120.400 0.014 0.000 2.007 123 K HA -0.132 4.188 4.320 -0.001 0.000 0.206 123 K C 1.714 178.332 176.600 0.030 0.000 1.047 123 K CA 1.321 57.619 56.287 0.019 0.000 0.937 123 K CB 0.021 32.531 32.500 0.017 0.000 0.718 123 K HN 0.245 nan 8.250 nan 0.000 0.438 124 E N 0.480 120.703 120.200 0.038 0.000 2.147 124 E HA -0.257 4.092 4.350 -0.001 0.000 0.199 124 E C 2.016 178.649 176.600 0.055 0.000 1.005 124 E CA 1.436 57.873 56.400 0.062 0.000 0.810 124 E CB -0.122 29.622 29.700 0.073 0.000 0.736 124 E HN 0.273 nan 8.360 nan 0.000 0.460 125 L N 0.587 121.833 121.223 0.038 0.000 2.007 125 L HA -0.035 4.304 4.340 -0.001 0.000 0.205 125 L C 2.229 179.112 176.870 0.021 0.000 1.073 125 L CA 1.723 56.581 54.840 0.030 0.000 0.744 125 L CB -0.423 41.649 42.059 0.022 0.000 0.898 125 L HN 0.006 nan 8.230 nan 0.000 0.435 126 A N -1.107 121.722 122.820 0.016 0.000 2.285 126 A HA -0.194 4.126 4.320 -0.001 0.000 0.214 126 A C 1.392 178.984 177.584 0.012 0.000 1.188 126 A CA 1.807 53.850 52.037 0.010 0.000 0.707 126 A CB -0.649 18.357 19.000 0.009 0.000 0.771 126 A HN 0.697 nan 8.150 nan 0.000 0.488 127 E N -0.999 119.213 120.200 0.019 0.000 3.191 127 E HA 0.120 4.470 4.350 -0.001 0.000 0.192 127 E C -0.423 176.190 176.600 0.022 0.000 0.972 127 E CA -0.518 55.894 56.400 0.020 0.000 1.266 127 E CB 0.420 30.136 29.700 0.027 0.000 1.076 127 E HN 0.222 nan 8.360 nan 0.000 0.462 128 K N 1.034 121.446 120.400 0.020 0.000 2.948 128 K HA -0.223 4.097 4.320 -0.001 0.000 0.253 128 K C -0.340 176.271 176.600 0.019 0.000 0.970 128 K CA 0.980 57.277 56.287 0.018 0.000 0.716 128 K CB -1.082 31.422 32.500 0.007 0.000 1.249 128 K HN 0.283 nan 8.250 nan 0.000 0.483 129 K N 0.482 120.904 120.400 0.037 0.000 2.847 129 K HA 0.341 4.660 4.320 -0.001 0.000 0.213 129 K C -0.088 176.566 176.600 0.090 0.000 1.174 129 K CA -0.169 56.141 56.287 0.039 0.000 1.095 129 K CB 0.340 32.878 32.500 0.064 0.000 1.581 129 K HN 0.101 nan 8.250 nan 0.000 0.514 130 I N 2.497 123.109 120.570 0.068 0.000 2.439 130 I HA 0.195 4.364 4.170 -0.001 0.000 0.285 130 I C -2.038 174.121 176.117 0.069 0.000 1.021 130 I CA -2.060 59.299 61.300 0.098 0.000 1.091 130 I CB 2.178 40.229 38.000 0.086 0.000 1.242 130 I HN 0.060 nan 8.210 nan 0.000 0.439 131 P HA 0.275 nan 4.420 nan 0.000 0.218 131 P C -0.865 176.474 177.300 0.065 0.000 1.793 131 P CA 0.165 63.294 63.100 0.049 0.000 0.941 131 P CB -0.149 31.578 31.700 0.046 0.000 1.919 132 L N -0.322 120.942 121.223 0.069 0.000 2.354 132 L HA 0.635 4.975 4.340 -0.001 0.000 0.264 132 L C -0.198 176.723 176.870 0.085 0.000 1.008 132 L CA -1.370 53.515 54.840 0.075 0.000 0.819 132 L CB 2.690 44.796 42.059 0.078 0.000 1.339 132 L HN -0.236 nan 8.230 nan 0.000 0.420 133 V N 3.428 123.398 119.914 0.094 0.000 2.448 133 V HA 0.424 4.543 4.120 -0.001 0.000 0.295 133 V C -0.033 176.148 176.094 0.145 0.000 1.025 133 V CA -0.572 61.800 62.300 0.121 0.000 0.859 133 V CB 1.889 33.774 31.823 0.103 0.000 0.988 133 V HN 0.408 nan 8.190 nan 0.000 0.431 134 I N 6.308 126.991 120.570 0.187 0.000 2.556 134 I HA 0.278 4.448 4.170 -0.001 0.000 0.284 134 I C 0.543 176.814 176.117 0.255 0.000 1.114 134 I CA 0.318 61.741 61.300 0.205 0.000 1.418 134 I CB 0.707 38.822 38.000 0.192 0.000 1.394 134 I HN 0.635 nan 8.210 nan 0.000 0.552 135 R N 6.865 127.511 120.500 0.243 0.000 2.287 135 R HA 0.348 4.688 4.340 -0.001 0.000 0.316 135 R C -0.608 175.892 176.300 0.333 0.000 1.050 135 R CA -0.650 55.614 56.100 0.273 0.000 0.983 135 R CB 0.507 30.943 30.300 0.227 0.000 1.140 135 R HN 0.521 nan 8.270 nan 0.000 0.528 136 R N 3.318 124.008 120.500 0.317 0.000 2.216 136 R HA 0.130 4.469 4.340 -0.001 0.000 0.332 136 R C -0.989 175.480 176.300 0.280 0.000 1.056 136 R CA -0.264 56.013 56.100 0.295 0.000 0.901 136 R CB 0.657 31.105 30.300 0.247 0.000 1.039 136 R HN 0.435 nan 8.270 nan 0.000 0.456 137 Y N 3.474 123.861 120.300 0.147 0.000 2.452 137 Y HA 0.153 4.703 4.550 -0.001 0.000 0.348 137 Y C 0.437 176.406 175.900 0.115 0.000 0.985 137 Y CA -0.292 57.899 58.100 0.151 0.000 1.214 137 Y CB 0.622 39.132 38.460 0.083 0.000 1.136 137 Y HN 0.367 nan 8.280 nan 0.000 0.523 138 L N 6.830 128.166 121.223 0.189 0.000 2.371 138 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 138 L C -1.047 175.904 176.870 0.135 0.000 1.124 138 L CA -1.645 53.273 54.840 0.130 0.000 0.816 138 L CB 1.079 43.185 42.059 0.079 0.000 1.129 138 L HN 0.477 nan 8.230 nan 0.000 0.448 139 P HA -0.180 nan 4.420 nan 0.000 0.226 139 P C 0.400 177.750 177.300 0.083 0.000 1.146 139 P CA 1.020 64.172 63.100 0.086 0.000 0.773 139 P CB 0.070 31.802 31.700 0.054 0.000 0.772 140 D N -1.009 119.440 120.400 0.081 0.000 2.348 140 D HA 0.036 4.675 4.640 -0.001 0.000 0.211 140 D C 1.496 177.853 176.300 0.095 0.000 0.998 140 D CA 1.013 55.056 54.000 0.071 0.000 0.873 140 D CB -0.582 40.248 40.800 0.050 0.000 0.925 140 D HN 0.262 nan 8.370 nan 0.000 0.524 141 G N -0.018 108.866 108.800 0.140 0.000 2.205 141 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.180 141 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.180 141 G C 0.337 175.364 174.900 0.212 0.000 1.004 141 G CA 0.258 45.468 45.100 0.184 0.000 0.670 141 G HN 0.730 nan 8.290 nan 0.000 0.496 142 S N -0.113 115.686 115.700 0.165 0.000 2.713 142 S HA 0.957 5.427 4.470 -0.001 0.000 0.277 142 S C -0.259 174.435 174.600 0.156 0.000 1.168 142 S CA -0.006 58.283 58.200 0.148 0.000 0.994 142 S CB 1.811 64.995 63.200 -0.027 0.000 1.054 142 S HN 1.748 nan 8.310 nan 0.000 0.555 143 F N -2.922 116.910 119.950 -0.197 0.000 2.746 143 F HA 0.710 5.236 4.527 -0.001 0.000 0.311 143 F C -1.424 174.297 175.800 -0.131 0.000 1.135 143 F CA -1.049 56.792 58.000 -0.265 0.000 0.954 143 F CB 0.774 39.380 39.000 -0.656 0.000 1.276 143 F HN 0.621 nan 8.300 nan 0.000 0.440 144 E N 0.736 120.958 120.200 0.036 0.000 2.312 144 E HA 0.471 4.821 4.350 -0.001 0.000 0.267 144 E C -1.832 174.848 176.600 0.134 0.000 0.894 144 E CA -1.244 55.150 56.400 -0.011 0.000 0.773 144 E CB 2.369 32.119 29.700 0.083 0.000 1.241 144 E HN 0.476 nan 8.360 nan 0.000 0.432 145 D N 0.923 121.296 120.400 -0.045 0.000 2.278 145 D HA 0.349 4.989 4.640 -0.001 0.000 0.245 145 D C -1.293 174.899 176.300 -0.179 0.000 1.052 145 D CA -0.266 53.748 54.000 0.024 0.000 0.834 145 D CB 0.702 41.512 40.800 0.016 0.000 1.194 145 D HN 0.247 nan 8.370 nan 0.000 0.481 146 W N 1.617 122.945 121.300 0.045 0.000 2.587 146 W HA 0.277 4.937 4.660 -0.001 0.000 0.324 146 W C 0.189 176.727 176.519 0.031 0.000 1.008 146 W CA -0.924 56.440 57.345 0.032 0.000 1.265 146 W CB 0.969 30.450 29.460 0.035 0.000 1.328 146 W HN 0.214 nan 8.180 nan 0.000 0.432 147 S N 0.081 115.887 115.700 0.178 0.000 2.568 147 S HA 0.101 4.571 4.470 -0.001 0.000 0.282 147 S C 0.593 175.281 174.600 0.147 0.000 1.338 147 S CA -0.631 57.644 58.200 0.125 0.000 1.045 147 S CB 1.266 64.504 63.200 0.064 0.000 0.873 147 S HN 0.383 nan 8.310 nan 0.000 0.516 148 V N 1.958 121.936 119.914 0.106 0.000 3.444 148 V HA -0.049 4.071 4.120 -0.001 0.000 0.271 148 V C 2.084 178.216 176.094 0.063 0.000 1.188 148 V CA 1.290 63.642 62.300 0.086 0.000 1.168 148 V CB -1.679 30.186 31.823 0.070 0.000 0.810 148 V HN 0.885 nan 8.190 nan 0.000 0.500 149 E N 0.269 120.505 120.200 0.061 0.000 2.086 149 E HA -0.134 4.216 4.350 -0.001 0.000 0.190 149 E C 2.131 178.766 176.600 0.058 0.000 0.975 149 E CA 0.861 57.286 56.400 0.042 0.000 0.813 149 E CB -0.005 29.710 29.700 0.025 0.000 0.768 149 E HN 0.652 nan 8.360 nan 0.000 0.457 150 E N 0.544 120.807 120.200 0.105 0.000 2.150 150 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 150 E C 0.125 176.839 176.600 0.190 0.000 0.985 150 E CA 0.337 56.833 56.400 0.159 0.000 0.814 150 E CB 0.067 29.905 29.700 0.230 0.000 0.752 150 E HN 0.133 nan 8.360 nan 0.000 0.466 151 L N 1.907 123.222 121.223 0.152 0.000 2.367 151 L HA 0.168 4.508 4.340 -0.001 0.000 0.275 151 L C 0.331 177.151 176.870 -0.083 0.000 1.129 151 L CA -0.198 54.650 54.840 0.013 0.000 0.839 151 L CB 0.683 42.723 42.059 -0.033 0.000 1.133 151 L HN -0.024 nan 8.230 nan 0.000 0.453 152 I N 2.900 123.337 120.570 -0.222 0.000 2.836 152 I HA 0.083 4.253 4.170 -0.001 0.000 0.285 152 I C -0.077 175.883 176.117 -0.261 0.000 1.174 152 I CA -0.169 60.939 61.300 -0.320 0.000 1.405 152 I CB 0.848 38.434 38.000 -0.689 0.000 1.385 152 I HN 0.227 nan 8.210 nan 0.000 0.594 153 V N 5.055 124.866 119.914 -0.172 0.000 2.340 153 V HA 0.123 4.242 4.120 -0.001 0.000 0.277 153 V C 0.163 176.227 176.094 -0.050 0.000 1.017 153 V CA -0.359 61.890 62.300 -0.086 0.000 0.820 153 V CB 1.048 32.845 31.823 -0.044 0.000 1.028 153 V HN 0.757 nan 8.190 nan 0.000 0.436 154 D N 3.350 123.752 120.400 0.004 0.000 2.256 154 D HA 0.367 5.007 4.640 -0.001 0.000 0.279 154 D C 0.911 177.242 176.300 0.052 0.000 1.209 154 D CA 0.426 54.469 54.000 0.072 0.000 0.946 154 D CB 0.180 41.112 40.800 0.221 0.000 0.914 154 D HN 0.336 nan 8.370 nan 0.000 0.278 155 L N 0.000 121.263 121.223 0.067 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 155 L CA 0.000 54.860 54.840 0.034 0.000 0.813 155 L CB 0.000 42.070 42.059 0.018 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502