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 1y1w_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 0.000 176.391 176.600 -0.348 0.000 0.988 72 K CA 0.000 56.115 56.287 -0.286 0.000 0.838 72 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 73 A N 1.083 123.477 122.820 -0.711 0.000 2.467 73 A HA -0.003 4.317 4.320 -0.000 0.000 0.685 73 A C -0.989 176.452 177.584 -0.238 0.000 0.168 73 A CA 0.105 51.821 52.037 -0.535 0.000 0.046 73 A CB -0.930 18.027 19.000 -0.071 0.000 3.967 73 A HN 0.208 nan 8.150 nan 0.000 0.547 74 I N 1.222 121.767 120.570 -0.041 0.000 2.644 74 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 74 I C -2.118 173.989 176.117 -0.017 0.000 1.180 74 I CA -1.709 59.570 61.300 -0.035 0.000 1.040 74 I CB 2.416 40.403 38.000 -0.021 0.000 1.255 74 I HN 0.785 nan 8.210 nan 0.000 0.422 75 P HA 0.007 nan 4.420 nan 0.000 0.267 75 P C 0.039 177.285 177.300 -0.090 0.000 1.201 75 P CA -0.145 62.924 63.100 -0.052 0.000 0.775 75 P CB 1.118 32.789 31.700 -0.048 0.000 0.854 76 K N 0.372 120.705 120.400 -0.112 0.000 2.362 76 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 76 K C 0.971 177.462 176.600 -0.181 0.000 1.046 76 K CA 0.890 57.067 56.287 -0.183 0.000 0.952 76 K CB 0.022 32.423 32.500 -0.165 0.000 0.753 76 K HN 0.487 nan 8.250 nan 0.000 0.466 77 D N -0.858 119.472 120.400 -0.116 0.000 2.529 77 D HA 0.071 4.711 4.640 -0.000 0.000 0.273 77 D C 0.039 176.294 176.300 -0.074 0.000 1.197 77 D CA 0.039 53.985 54.000 -0.090 0.000 1.070 77 D CB 1.014 41.777 40.800 -0.061 0.000 1.134 77 D HN 0.070 nan 8.370 nan 0.000 0.590 78 Q N -1.450 118.323 119.800 -0.045 0.000 2.264 78 Q HA -0.291 4.049 4.340 -0.000 0.000 0.207 78 Q C -0.080 175.909 176.000 -0.019 0.000 0.702 78 Q CA 1.075 56.862 55.803 -0.026 0.000 1.411 78 Q CB -0.824 27.898 28.738 -0.027 0.000 1.717 78 Q HN 0.297 nan 8.270 nan 0.000 0.683 79 R N -0.381 120.088 120.500 -0.051 0.000 2.697 79 R HA 0.147 4.487 4.340 -0.000 0.000 0.265 79 R C 0.825 177.168 176.300 0.072 0.000 1.009 79 R CA 1.313 57.386 56.100 -0.046 0.000 1.099 79 R CB 0.364 30.532 30.300 -0.219 0.000 0.965 79 R HN 0.292 nan 8.270 nan 0.000 0.428 80 A N 1.607 124.530 122.820 0.172 0.000 2.295 80 A HA 0.149 4.469 4.320 -0.000 0.000 0.193 80 A C 0.463 178.193 177.584 0.243 0.000 1.512 80 A CA 0.166 52.311 52.037 0.181 0.000 1.103 80 A CB -0.285 18.782 19.000 0.112 0.000 1.331 80 A HN 0.768 nan 8.150 nan 0.000 0.501 81 T N 0.421 115.191 114.554 0.360 0.000 2.914 81 T HA 0.193 4.543 4.350 -0.000 0.000 0.412 81 T C 0.524 175.293 174.700 0.116 0.000 1.085 81 T CA 0.645 62.887 62.100 0.237 0.000 1.115 81 T CB -0.372 68.633 68.868 0.228 0.000 1.248 81 T HN 0.199 nan 8.240 nan 0.000 0.513 82 T N 2.728 117.218 114.554 -0.108 0.000 2.817 82 T HA 0.327 4.677 4.350 -0.000 0.000 0.293 82 T C -1.610 172.882 174.700 -0.347 0.000 0.964 82 T CA -1.101 60.935 62.100 -0.108 0.000 1.085 82 T CB 1.212 70.032 68.868 -0.080 0.000 0.921 82 T HN 0.389 nan 8.240 nan 0.000 0.502 83 P HA -0.003 nan 4.420 nan 0.000 0.225 83 P C -0.439 176.693 177.300 -0.280 0.000 1.148 83 P CA 0.847 63.855 63.100 -0.153 0.000 0.779 83 P CB 0.054 31.765 31.700 0.019 0.000 0.780 84 Y N -1.430 118.739 120.300 -0.218 0.000 2.419 84 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 84 Y C 0.982 176.765 175.900 -0.196 0.000 1.162 84 Y CA -1.550 56.458 58.100 -0.152 0.000 1.174 84 Y CB 0.405 38.814 38.460 -0.085 0.000 1.228 84 Y HN -0.244 nan 8.280 nan 0.000 0.473 85 M N 2.789 122.407 119.600 0.030 0.000 2.228 85 M HA 0.181 4.661 4.480 -0.000 0.000 0.351 85 M C 0.192 176.502 176.300 0.017 0.000 1.233 85 M CA -0.187 55.103 55.300 -0.018 0.000 1.129 85 M CB 0.537 33.138 32.600 0.001 0.000 1.604 85 M HN 0.915 nan 8.290 nan 0.000 0.457 86 T N 1.764 116.325 114.554 0.011 0.000 2.882 86 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 86 T C 0.957 175.698 174.700 0.068 0.000 1.014 86 T CA -0.547 61.593 62.100 0.067 0.000 1.049 86 T CB 0.981 69.921 68.868 0.122 0.000 1.001 86 T HN 0.863 nan 8.240 nan 0.000 0.525 87 K N 0.810 121.241 120.400 0.052 0.000 2.057 87 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 87 K C 1.629 178.140 176.600 -0.148 0.000 1.049 87 K CA 1.475 57.704 56.287 -0.095 0.000 0.931 87 K CB -0.814 31.553 32.500 -0.221 0.000 0.714 87 K HN 0.672 nan 8.250 nan 0.000 0.440 88 Y N 2.313 122.608 120.300 -0.008 0.000 2.207 88 Y HA -0.146 4.404 4.550 -0.000 0.000 0.287 88 Y C 2.286 178.186 175.900 -0.001 0.000 1.156 88 Y CA 1.410 59.508 58.100 -0.003 0.000 1.182 88 Y CB -0.415 38.043 38.460 -0.002 0.000 0.979 88 Y HN 0.213 nan 8.280 nan 0.000 0.521 89 E N 0.189 120.478 120.200 0.148 0.000 1.998 89 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 89 E C 2.267 178.893 176.600 0.043 0.000 1.003 89 E CA 1.275 57.723 56.400 0.081 0.000 0.829 89 E CB -0.324 29.407 29.700 0.051 0.000 0.777 89 E HN 0.367 nan 8.360 nan 0.000 0.460 90 R N 1.552 122.066 120.500 0.023 0.000 2.159 90 R HA -0.274 4.066 4.340 -0.000 0.000 0.252 90 R C 2.130 178.428 176.300 -0.003 0.000 1.144 90 R CA 2.173 58.278 56.100 0.008 0.000 0.961 90 R CB -0.759 29.539 30.300 -0.002 0.000 0.877 90 R HN 0.185 nan 8.270 nan 0.000 0.444 91 A N 0.839 123.644 122.820 -0.025 0.000 1.859 91 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 91 A C 2.401 179.981 177.584 -0.007 0.000 1.198 91 A CA 1.957 53.971 52.037 -0.039 0.000 0.629 91 A CB -0.849 18.096 19.000 -0.091 0.000 0.830 91 A HN 0.555 nan 8.150 nan 0.000 0.446 92 R N -0.295 120.214 120.500 0.016 0.000 2.096 92 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 92 R C 1.984 178.301 176.300 0.028 0.000 1.127 92 R CA 1.636 57.753 56.100 0.029 0.000 0.968 92 R CB -0.461 29.869 30.300 0.051 0.000 0.861 92 R HN 0.597 nan 8.270 nan 0.000 0.440 93 I N 0.715 121.303 120.570 0.030 0.000 2.099 93 I HA -0.352 3.818 4.170 -0.000 0.000 0.239 93 I C 2.303 178.436 176.117 0.027 0.000 1.066 93 I CA 1.444 62.763 61.300 0.032 0.000 1.324 93 I CB -0.452 37.568 38.000 0.034 0.000 1.037 93 I HN 0.239 nan 8.210 nan 0.000 0.401 94 L N 0.626 121.860 121.223 0.019 0.000 2.021 94 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 94 L C 2.657 179.534 176.870 0.010 0.000 1.074 94 L CA 1.883 56.731 54.840 0.013 0.000 0.760 94 L CB -1.225 40.836 42.059 0.004 0.000 0.889 94 L HN 0.387 nan 8.230 nan 0.000 0.433 95 G N -1.242 107.563 108.800 0.008 0.000 2.552 95 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 95 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 95 G C 1.471 176.378 174.900 0.012 0.000 1.240 95 G CA 1.280 46.384 45.100 0.007 0.000 0.796 95 G HN 0.269 nan 8.290 nan 0.000 0.568 96 T N 0.593 115.158 114.554 0.018 0.000 2.620 96 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 96 T C 2.444 177.158 174.700 0.022 0.000 1.044 96 T CA 2.028 64.141 62.100 0.022 0.000 1.161 96 T CB -0.217 68.668 68.868 0.029 0.000 0.862 96 T HN 0.244 nan 8.240 nan 0.000 0.438 97 R N 1.410 121.926 120.500 0.027 0.000 2.096 97 R HA -0.031 4.309 4.340 -0.000 0.000 0.240 97 R C 2.425 178.731 176.300 0.011 0.000 1.139 97 R CA 2.030 58.147 56.100 0.029 0.000 0.952 97 R CB -1.200 29.122 30.300 0.037 0.000 0.854 97 R HN 0.399 nan 8.270 nan 0.000 0.436 98 A N 0.963 123.787 122.820 0.006 0.000 1.859 98 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 98 A C 2.032 179.612 177.584 -0.006 0.000 1.198 98 A CA 1.752 53.786 52.037 -0.004 0.000 0.629 98 A CB -1.128 17.870 19.000 -0.003 0.000 0.830 98 A HN 0.385 nan 8.150 nan 0.000 0.446 99 L N 0.236 121.459 121.223 -0.000 0.000 2.040 99 L HA -0.336 4.004 4.340 -0.000 0.000 0.228 99 L C 2.489 179.357 176.870 -0.003 0.000 1.092 99 L CA 2.869 57.709 54.840 -0.000 0.000 0.805 99 L CB -1.499 40.563 42.059 0.006 0.000 0.905 99 L HN 0.644 nan 8.230 nan 0.000 0.443 100 Q N -0.921 118.879 119.800 -0.000 0.000 2.084 100 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 100 Q C 2.324 178.310 176.000 -0.024 0.000 0.978 100 Q CA 1.807 57.607 55.803 -0.004 0.000 0.844 100 Q CB -0.202 28.541 28.738 0.009 0.000 0.898 100 Q HN 0.597 nan 8.270 nan 0.000 0.426 101 I N 1.385 121.935 120.570 -0.032 0.000 2.335 101 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 101 I C 2.378 178.469 176.117 -0.044 0.000 1.129 101 I CA 1.379 62.646 61.300 -0.056 0.000 1.402 101 I CB -0.399 37.568 38.000 -0.056 0.000 1.069 101 I HN 0.244 nan 8.210 nan 0.000 0.424 102 S N -0.048 115.635 115.700 -0.028 0.000 2.561 102 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 102 S C 1.621 176.209 174.600 -0.020 0.000 0.977 102 S CA 0.341 58.527 58.200 -0.022 0.000 0.926 102 S CB -0.004 63.187 63.200 -0.015 0.000 0.769 102 S HN 0.358 nan 8.310 nan 0.000 0.533 103 M N 1.238 120.826 119.600 -0.021 0.000 2.383 103 M HA 0.291 4.771 4.480 -0.000 0.000 0.247 103 M C -0.169 176.118 176.300 -0.021 0.000 1.117 103 M CA 0.098 55.388 55.300 -0.016 0.000 0.995 103 M CB -0.521 32.073 32.600 -0.010 0.000 1.480 103 M HN 0.290 nan 8.290 nan 0.000 0.485 104 N N 0.220 118.901 118.700 -0.033 0.000 2.926 104 N HA -0.095 4.645 4.740 -0.000 0.000 0.249 104 N C -0.125 175.356 175.510 -0.049 0.000 1.100 104 N CA 0.680 53.706 53.050 -0.039 0.000 0.777 104 N CB -1.252 37.219 38.487 -0.026 0.000 1.112 104 N HN 0.447 nan 8.380 nan 0.000 0.552 105 A N 0.594 123.377 122.820 -0.061 0.000 2.332 105 A HA 0.585 4.905 4.320 -0.000 0.000 0.258 105 A C -1.843 175.650 177.584 -0.152 0.000 1.087 105 A CA -0.638 51.355 52.037 -0.074 0.000 0.802 105 A CB 0.094 19.058 19.000 -0.059 0.000 1.042 105 A HN -0.019 nan 8.150 nan 0.000 0.489 106 P HA 0.329 nan 4.420 nan 0.000 0.272 106 P C -1.079 175.812 177.300 -0.681 0.000 1.223 106 P CA -0.136 62.764 63.100 -0.333 0.000 0.784 106 P CB 0.726 32.291 31.700 -0.223 0.000 0.923 107 V N 3.361 122.943 119.914 -0.553 0.000 2.357 107 V HA 0.234 4.354 4.120 -0.000 0.000 0.284 107 V C 0.428 176.229 176.094 -0.487 0.000 1.018 107 V CA -0.188 61.785 62.300 -0.545 0.000 0.841 107 V CB 0.522 32.200 31.823 -0.243 0.000 0.991 107 V HN 0.478 nan 8.190 nan 0.000 0.437 108 F N 3.084 123.035 119.950 0.002 0.000 2.795 108 F HA 0.247 4.774 4.527 0.000 0.000 0.303 108 F C 0.565 176.366 175.800 0.002 0.000 1.186 108 F CA -0.003 57.998 58.000 0.002 0.000 1.415 108 F CB 0.122 39.124 39.000 0.002 0.000 1.106 108 F HN 0.276 nan 8.300 nan 0.000 0.558 109 V N -1.078 118.877 119.914 0.068 0.000 2.962 109 V HA 0.193 4.313 4.120 -0.000 0.000 0.313 109 V C -0.458 175.646 176.094 0.018 0.000 1.099 109 V CA -1.399 60.933 62.300 0.054 0.000 0.971 109 V CB 2.173 34.023 31.823 0.045 0.000 1.028 109 V HN -0.159 nan 8.190 nan 0.000 0.430 110 D N 2.538 122.950 120.400 0.021 0.000 2.383 110 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 110 D C -0.479 175.822 176.300 0.001 0.000 1.166 110 D CA -0.005 54.000 54.000 0.009 0.000 0.879 110 D CB 1.431 42.238 40.800 0.011 0.000 1.164 110 D HN 0.184 nan 8.370 nan 0.000 0.462 111 L N 2.552 123.770 121.223 -0.008 0.000 2.315 111 L HA 0.085 4.425 4.340 -0.000 0.000 0.283 111 L C 1.608 178.474 176.870 -0.006 0.000 1.089 111 L CA 0.229 55.063 54.840 -0.011 0.000 0.833 111 L CB 0.237 42.285 42.059 -0.018 0.000 1.170 111 L HN 0.360 nan 8.230 nan 0.000 0.442 112 E N 2.594 122.793 120.200 -0.003 0.000 2.357 112 E HA 0.086 4.436 4.350 -0.000 0.000 0.194 112 E C 1.130 177.728 176.600 -0.003 0.000 1.177 112 E CA 0.588 56.987 56.400 -0.001 0.000 0.998 112 E CB -0.132 29.569 29.700 0.001 0.000 1.106 112 E HN 0.975 nan 8.360 nan 0.000 0.470 113 G N 0.488 109.285 108.800 -0.006 0.000 2.211 113 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.201 113 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.201 113 G C 0.056 174.951 174.900 -0.008 0.000 0.997 113 G CA -0.383 44.713 45.100 -0.007 0.000 0.652 113 G HN 0.245 nan 8.290 nan 0.000 0.500 114 E N 0.712 120.907 120.200 -0.009 0.000 2.459 114 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 114 E C 1.358 177.949 176.600 -0.014 0.000 1.055 114 E CA 1.354 57.748 56.400 -0.011 0.000 0.957 114 E CB 0.791 30.485 29.700 -0.011 0.000 0.952 114 E HN 0.773 nan 8.360 nan 0.000 0.448 115 T N -2.730 111.815 114.554 -0.014 0.000 3.326 115 T HA 0.024 4.374 4.350 -0.000 0.000 0.302 115 T C -0.283 174.408 174.700 -0.016 0.000 0.908 115 T CA -0.535 61.556 62.100 -0.015 0.000 0.933 115 T CB 0.268 69.128 68.868 -0.013 0.000 1.194 115 T HN 0.271 nan 8.240 nan 0.000 0.585 116 D N 2.592 122.983 120.400 -0.014 0.000 2.381 116 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 116 D C -1.506 174.784 176.300 -0.016 0.000 1.068 116 D CA -2.244 51.748 54.000 -0.014 0.000 0.832 116 D CB 2.805 43.598 40.800 -0.011 0.000 1.101 116 D HN -0.081 nan 8.370 nan 0.000 0.515 117 P HA -0.242 nan 4.420 nan 0.000 0.216 117 P C 1.694 178.985 177.300 -0.015 0.000 1.167 117 P CA 0.782 63.870 63.100 -0.020 0.000 0.914 117 P CB 0.298 31.986 31.700 -0.019 0.000 0.793 118 L N -0.435 120.782 121.223 -0.011 0.000 2.191 118 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 118 L C 2.719 179.585 176.870 -0.007 0.000 1.103 118 L CA 1.673 56.508 54.840 -0.008 0.000 0.769 118 L CB -1.176 40.879 42.059 -0.008 0.000 0.908 118 L HN -0.211 nan 8.230 nan 0.000 0.438 119 R N -0.653 119.842 120.500 -0.008 0.000 2.093 119 R HA 0.050 4.390 4.340 -0.000 0.000 0.224 119 R C 2.239 178.535 176.300 -0.006 0.000 1.101 119 R CA 1.229 57.325 56.100 -0.007 0.000 0.979 119 R CB -0.192 30.103 30.300 -0.008 0.000 0.877 119 R HN 0.445 nan 8.270 nan 0.000 0.441 120 I N 0.441 121.004 120.570 -0.011 0.000 2.252 120 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 120 I C 2.356 178.470 176.117 -0.005 0.000 1.102 120 I CA 1.168 62.459 61.300 -0.014 0.000 1.385 120 I CB -0.453 37.530 38.000 -0.028 0.000 1.064 120 I HN 0.295 nan 8.210 nan 0.000 0.414 121 A N 1.144 123.962 122.820 -0.004 0.000 1.865 121 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 121 A C 2.364 179.956 177.584 0.013 0.000 1.191 121 A CA 1.689 53.730 52.037 0.007 0.000 0.623 121 A CB -0.631 18.372 19.000 0.006 0.000 0.826 121 A HN 0.324 nan 8.150 nan 0.000 0.444 122 M N -0.837 118.767 119.600 0.007 0.000 2.202 122 M HA -0.197 4.283 4.480 -0.000 0.000 0.262 122 M C 2.198 178.506 176.300 0.013 0.000 1.063 122 M CA 2.122 57.426 55.300 0.008 0.000 1.097 122 M CB -0.550 32.051 32.600 0.003 0.000 1.382 122 M HN 0.594 nan 8.290 nan 0.000 0.413 123 K N 0.990 121.397 120.400 0.012 0.000 2.005 123 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 123 K C 1.667 178.284 176.600 0.029 0.000 1.044 123 K CA 1.312 57.609 56.287 0.016 0.000 0.942 123 K CB -0.029 32.478 32.500 0.011 0.000 0.727 123 K HN 0.250 nan 8.250 nan 0.000 0.439 124 E N 0.514 120.736 120.200 0.036 0.000 2.114 124 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 124 E C 1.903 178.539 176.600 0.059 0.000 1.008 124 E CA 1.453 57.892 56.400 0.065 0.000 0.810 124 E CB -0.204 29.548 29.700 0.086 0.000 0.739 124 E HN 0.260 nan 8.360 nan 0.000 0.456 125 L N -0.188 121.061 121.223 0.043 0.000 2.551 125 L HA 0.009 4.348 4.340 -0.000 0.000 0.228 125 L C 1.794 178.681 176.870 0.028 0.000 1.153 125 L CA 1.043 55.905 54.840 0.036 0.000 0.851 125 L CB 0.081 42.157 42.059 0.029 0.000 0.959 125 L HN 0.006 nan 8.230 nan 0.000 0.451 126 A N -1.445 121.391 122.820 0.026 0.000 2.169 126 A HA 0.135 4.455 4.320 -0.000 0.000 0.210 126 A C 1.698 179.295 177.584 0.022 0.000 1.168 126 A CA 0.268 52.318 52.037 0.021 0.000 0.813 126 A CB -0.099 18.911 19.000 0.017 0.000 0.861 126 A HN 0.524 nan 8.150 nan 0.000 0.481 127 E N -0.066 120.151 120.200 0.028 0.000 2.501 127 E HA 0.132 4.482 4.350 -0.000 0.000 0.200 127 E C -0.460 176.158 176.600 0.029 0.000 1.016 127 E CA -0.387 56.030 56.400 0.028 0.000 0.921 127 E CB 0.068 29.790 29.700 0.036 0.000 1.034 127 E HN 0.410 nan 8.360 nan 0.000 0.468 128 K N 1.401 121.819 120.400 0.029 0.000 3.010 128 K HA -0.225 4.095 4.320 -0.000 0.000 0.255 128 K C -0.213 176.404 176.600 0.029 0.000 0.929 128 K CA 0.691 56.994 56.287 0.028 0.000 0.687 128 K CB -0.822 31.688 32.500 0.018 0.000 1.304 128 K HN 0.109 nan 8.250 nan 0.000 0.479 129 K N 0.811 121.241 120.400 0.049 0.000 3.101 129 K HA 0.235 4.555 4.320 -0.000 0.000 0.229 129 K C -0.152 176.507 176.600 0.098 0.000 1.232 129 K CA 0.003 56.322 56.287 0.054 0.000 1.210 129 K CB 0.257 32.813 32.500 0.094 0.000 1.284 129 K HN 0.206 nan 8.250 nan 0.000 0.448 130 I N 2.809 123.421 120.570 0.070 0.000 2.330 130 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 130 I C -1.541 174.596 176.117 0.033 0.000 1.001 130 I CA -2.297 59.065 61.300 0.103 0.000 1.193 130 I CB 1.650 39.703 38.000 0.089 0.000 1.345 130 I HN -0.008 nan 8.210 nan 0.000 0.461 131 P HA 0.060 nan 4.420 nan 0.000 0.279 131 P C -0.258 177.038 177.300 -0.005 0.000 1.451 131 P CA 0.579 63.639 63.100 -0.066 0.000 0.783 131 P CB -0.032 31.577 31.700 -0.151 0.000 1.490 132 L N -0.580 120.657 121.223 0.024 0.000 2.331 132 L HA 0.580 4.920 4.340 -0.000 0.000 0.268 132 L C 0.167 177.053 176.870 0.027 0.000 1.015 132 L CA -1.289 53.568 54.840 0.029 0.000 0.807 132 L CB 1.965 44.051 42.059 0.045 0.000 1.293 132 L HN -0.327 nan 8.230 nan 0.000 0.451 133 V N 2.100 122.030 119.914 0.026 0.000 2.569 133 V HA 0.367 4.487 4.120 -0.000 0.000 0.301 133 V C -0.107 176.011 176.094 0.041 0.000 1.044 133 V CA -0.340 61.979 62.300 0.031 0.000 0.874 133 V CB 2.144 33.964 31.823 -0.004 0.000 1.002 133 V HN 0.478 nan 8.190 nan 0.000 0.424 134 I N 4.751 125.370 120.570 0.081 0.000 2.322 134 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 134 I C 0.583 176.760 176.117 0.100 0.000 1.060 134 I CA -0.166 61.187 61.300 0.089 0.000 1.309 134 I CB 0.730 38.785 38.000 0.092 0.000 1.415 134 I HN 0.575 nan 8.210 nan 0.000 0.492 135 R N 7.028 127.556 120.500 0.046 0.000 2.254 135 R HA 0.356 4.696 4.340 -0.000 0.000 0.318 135 R C -0.564 175.789 176.300 0.088 0.000 1.031 135 R CA -0.476 55.596 56.100 -0.047 0.000 0.905 135 R CB 0.657 30.834 30.300 -0.204 0.000 1.050 135 R HN 0.535 nan 8.270 nan 0.000 0.456 136 R N 4.430 124.996 120.500 0.110 0.000 2.247 136 R HA 0.173 4.513 4.340 -0.000 0.000 0.329 136 R C -0.996 175.411 176.300 0.178 0.000 1.014 136 R CA -0.588 55.624 56.100 0.186 0.000 0.907 136 R CB 0.790 31.208 30.300 0.196 0.000 1.146 136 R HN 0.514 nan 8.270 nan 0.000 0.499 137 Y N 2.267 122.669 120.300 0.169 0.000 2.397 137 Y HA 0.131 4.681 4.550 0.000 0.000 0.335 137 Y C 0.804 176.772 175.900 0.113 0.000 1.213 137 Y CA 0.085 58.291 58.100 0.177 0.000 1.391 137 Y CB 0.583 39.125 38.460 0.137 0.000 1.293 137 Y HN 0.308 nan 8.280 nan 0.000 0.557 138 L N 5.000 126.346 121.223 0.206 0.000 2.334 138 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 138 L C -1.157 175.780 176.870 0.112 0.000 1.018 138 L CA -1.993 52.922 54.840 0.125 0.000 0.811 138 L CB 1.681 43.783 42.059 0.073 0.000 1.271 138 L HN 0.469 nan 8.230 nan 0.000 0.443 139 P HA -0.224 nan 4.420 nan 0.000 0.218 139 P C 0.379 177.709 177.300 0.049 0.000 1.146 139 P CA 1.492 64.625 63.100 0.054 0.000 0.820 139 P CB 0.047 31.767 31.700 0.034 0.000 0.778 140 D N -2.066 118.360 120.400 0.042 0.000 2.349 140 D HA 0.132 4.772 4.640 -0.000 0.000 0.214 140 D C 1.489 177.807 176.300 0.030 0.000 1.063 140 D CA 0.559 54.575 54.000 0.026 0.000 0.847 140 D CB -0.209 40.595 40.800 0.006 0.000 0.933 140 D HN 0.292 nan 8.370 nan 0.000 0.513 141 G N 0.236 109.078 108.800 0.070 0.000 2.313 141 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 141 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 141 G C 0.462 175.362 174.900 -0.000 0.000 1.023 141 G CA 0.150 45.308 45.100 0.097 0.000 0.626 141 G HN 0.745 nan 8.290 nan 0.000 0.503 142 S N 1.247 116.878 115.700 -0.114 0.000 2.576 142 S HA 0.645 5.115 4.470 -0.000 0.000 0.272 142 S C -0.001 174.440 174.600 -0.265 0.000 1.352 142 S CA 0.557 58.565 58.200 -0.321 0.000 1.021 142 S CB 0.923 63.995 63.200 -0.214 0.000 0.887 142 S HN 1.637 nan 8.310 nan 0.000 0.542 143 F N -1.895 117.948 119.950 -0.178 0.000 2.650 143 F HA 0.816 5.343 4.527 -0.000 0.000 0.320 143 F C -0.561 175.168 175.800 -0.118 0.000 1.091 143 F CA -1.725 56.128 58.000 -0.246 0.000 0.962 143 F CB 0.791 39.431 39.000 -0.599 0.000 1.363 143 F HN 0.586 nan 8.300 nan 0.000 0.482 144 E N 0.098 120.493 120.200 0.325 0.000 2.266 144 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 144 E C -1.804 174.894 176.600 0.163 0.000 0.879 144 E CA -0.933 55.607 56.400 0.233 0.000 0.762 144 E CB 2.424 32.309 29.700 0.308 0.000 1.199 144 E HN 0.503 nan 8.360 nan 0.000 0.422 145 D N 1.830 122.217 120.400 -0.022 0.000 2.381 145 D HA 0.325 4.965 4.640 -0.000 0.000 0.235 145 D C -1.332 174.911 176.300 -0.095 0.000 1.068 145 D CA -0.202 53.767 54.000 -0.051 0.000 0.832 145 D CB 0.584 41.301 40.800 -0.140 0.000 1.101 145 D HN 0.154 nan 8.370 nan 0.000 0.515 146 W N 1.376 122.654 121.300 -0.037 0.000 2.689 146 W HA 0.463 5.123 4.660 -0.000 0.000 0.340 146 W C 0.073 176.576 176.519 -0.026 0.000 1.060 146 W CA -0.901 56.431 57.345 -0.022 0.000 1.218 146 W CB 1.284 30.741 29.460 -0.005 0.000 1.410 146 W HN 0.183 nan 8.180 nan 0.000 0.528 147 S N -0.052 115.774 115.700 0.211 0.000 2.525 147 S HA 0.394 4.864 4.470 -0.000 0.000 0.290 147 S C 0.657 175.324 174.600 0.112 0.000 1.152 147 S CA -0.777 57.489 58.200 0.110 0.000 1.072 147 S CB 1.273 64.501 63.200 0.047 0.000 1.027 147 S HN 0.464 nan 8.310 nan 0.000 0.500 148 V N 0.639 120.596 119.914 0.072 0.000 2.317 148 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 148 V C 2.387 178.511 176.094 0.049 0.000 1.065 148 V CA 2.203 64.536 62.300 0.057 0.000 1.049 148 V CB -1.639 30.210 31.823 0.043 0.000 0.651 148 V HN 1.004 nan 8.190 nan 0.000 0.450 149 E N 0.574 120.797 120.200 0.037 0.000 2.037 149 E HA -0.308 4.042 4.350 -0.000 0.000 0.214 149 E C 2.221 178.844 176.600 0.038 0.000 1.041 149 E CA 2.448 58.863 56.400 0.025 0.000 0.872 149 E CB -0.244 29.462 29.700 0.009 0.000 0.785 149 E HN 0.789 nan 8.360 nan 0.000 0.476 150 E N 0.447 120.685 120.200 0.064 0.000 2.012 150 E HA -0.200 4.150 4.350 -0.000 0.000 0.211 150 E C 0.743 177.397 176.600 0.091 0.000 1.029 150 E CA 0.710 57.167 56.400 0.096 0.000 0.867 150 E CB -0.535 29.274 29.700 0.181 0.000 0.790 150 E HN 0.246 nan 8.360 nan 0.000 0.482 151 L N 2.329 123.636 121.223 0.141 0.000 2.987 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.308 151 L C 0.388 177.232 176.870 -0.043 0.000 1.140 151 L CA 0.144 55.001 54.840 0.028 0.000 0.889 151 L CB -0.460 41.605 42.059 0.010 0.000 1.285 151 L HN 0.196 nan 8.230 nan 0.000 0.500 152 I N 4.063 124.541 120.570 -0.153 0.000 2.638 152 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 152 I C 0.171 176.262 176.117 -0.045 0.000 1.088 152 I CA -0.400 60.792 61.300 -0.179 0.000 1.397 152 I CB 1.138 38.837 38.000 -0.502 0.000 1.414 152 I HN 0.270 nan 8.210 nan 0.000 0.566 153 V N 2.698 122.619 119.914 0.012 0.000 2.289 153 V HA 0.225 4.345 4.120 -0.000 0.000 0.272 153 V C 0.099 176.244 176.094 0.086 0.000 1.026 153 V CA -0.601 61.733 62.300 0.057 0.000 0.807 153 V CB 0.892 32.733 31.823 0.030 0.000 1.044 153 V HN 0.699 nan 8.190 nan 0.000 0.443 154 D N 2.837 123.328 120.400 0.151 0.000 2.191 154 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 154 D C 1.122 177.456 176.300 0.056 0.000 1.006 154 D CA 0.758 54.832 54.000 0.123 0.000 0.910 154 D CB 0.143 41.033 40.800 0.150 0.000 1.031 154 D HN 0.454 nan 8.370 nan 0.000 0.447 155 L N 0.000 121.244 121.223 0.035 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.843 54.840 0.005 0.000 0.813 155 L CB 0.000 42.060 42.059 0.002 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502