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 2i4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEHTLAVSDS SFDQDVLKAS GLVLVDFWAE WCGPCKMIGP ALGEIGKEFA DATA SEQUENCE GKVTVAKVNI DDNPETPNAY QVRSIPTLML VRDGKVIDKK VGALPKSQLK DATA SEQUENCE AWVESAQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.543 174.600 -0.096 0.000 1.055 1 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 1 S CB 0.000 63.025 63.200 -0.291 0.000 0.593 2 E N -0.033 120.102 120.200 -0.107 0.000 2.479 2 E HA 0.116 4.470 4.350 0.005 0.000 0.193 2 E C -0.509 176.115 176.600 0.040 0.000 1.049 2 E CA -0.075 56.322 56.400 -0.005 0.000 0.870 2 E CB -0.308 29.378 29.700 -0.022 0.000 0.944 2 E HN 0.627 nan 8.360 nan 0.000 0.492 3 H N 0.608 119.668 119.070 -0.017 0.000 2.741 3 H HA -0.122 4.439 4.556 0.008 0.000 0.305 3 H C -0.396 174.911 175.328 -0.035 0.000 1.169 3 H CA 1.349 57.384 56.048 -0.021 0.000 1.144 3 H CB -2.166 27.589 29.762 -0.011 0.000 1.397 3 H HN 0.214 nan 8.280 nan 0.000 0.409 4 T N -0.850 113.693 114.554 -0.019 0.000 2.779 4 T HA 0.716 5.069 4.350 0.005 0.000 0.280 4 T C 0.402 175.079 174.700 -0.039 0.000 0.987 4 T CA -0.943 61.139 62.100 -0.030 0.000 0.966 4 T CB 2.432 71.267 68.868 -0.056 0.000 0.933 4 T HN 0.201 nan 8.240 nan 0.000 0.442 5 L N 2.431 123.638 121.223 -0.027 0.000 2.346 5 L HA 0.734 5.077 4.340 0.005 0.000 0.274 5 L C 0.310 177.185 176.870 0.008 0.000 1.007 5 L CA -1.459 53.373 54.840 -0.013 0.000 0.818 5 L CB 1.883 43.934 42.059 -0.013 0.000 1.284 5 L HN 0.909 nan 8.230 nan 0.000 0.424 6 A N 3.601 126.439 122.820 0.031 0.000 2.269 6 A HA 0.615 4.938 4.320 0.005 0.000 0.302 6 A C -0.487 177.146 177.584 0.081 0.000 1.266 6 A CA -0.332 51.753 52.037 0.081 0.000 0.894 6 A CB 0.437 19.492 19.000 0.092 0.000 1.147 6 A HN 0.399 nan 8.150 nan 0.000 0.537 7 V N 2.997 122.974 119.914 0.105 0.000 2.581 7 V HA 0.610 4.733 4.120 0.005 0.000 0.303 7 V C 0.585 176.767 176.094 0.146 0.000 1.041 7 V CA -0.131 62.237 62.300 0.114 0.000 0.907 7 V CB 1.863 33.755 31.823 0.116 0.000 0.994 7 V HN 1.091 nan 8.190 nan 0.000 0.442 8 S N 1.607 117.391 115.700 0.139 0.000 2.747 8 S HA 0.395 4.868 4.470 0.005 0.000 0.300 8 S C 0.539 175.235 174.600 0.160 0.000 1.121 8 S CA -0.635 57.640 58.200 0.126 0.000 0.995 8 S CB 1.561 64.815 63.200 0.090 0.000 1.113 8 S HN 0.609 nan 8.310 nan 0.000 0.547 9 D N 1.431 121.898 120.400 0.112 0.000 2.149 9 D HA -0.107 4.536 4.640 0.005 0.000 0.198 9 D C 2.197 178.575 176.300 0.129 0.000 0.990 9 D CA 2.031 56.092 54.000 0.102 0.000 0.839 9 D CB -0.518 40.314 40.800 0.053 0.000 0.948 9 D HN 0.684 nan 8.370 nan 0.000 0.460 10 S N -0.266 115.496 115.700 0.104 0.000 2.428 10 S HA -0.081 4.392 4.470 0.005 0.000 0.230 10 S C 1.867 176.533 174.600 0.109 0.000 1.014 10 S CA 1.150 59.406 58.200 0.093 0.000 0.957 10 S CB -0.143 63.096 63.200 0.065 0.000 0.784 10 S HN 0.207 nan 8.310 nan 0.000 0.499 11 S N -0.237 115.537 115.700 0.124 0.000 2.556 11 S HA 0.260 4.733 4.470 0.005 0.000 0.216 11 S C 1.204 175.880 174.600 0.128 0.000 0.970 11 S CA -0.449 57.813 58.200 0.103 0.000 0.912 11 S CB -0.810 62.432 63.200 0.070 0.000 0.790 11 S HN 0.414 nan 8.310 nan 0.000 0.504 12 F N 3.145 123.123 119.950 0.046 0.000 2.126 12 F HA -0.090 4.440 4.527 0.005 0.000 0.299 12 F C 1.897 177.726 175.800 0.049 0.000 1.096 12 F CA 1.915 59.946 58.000 0.051 0.000 1.255 12 F CB -0.555 38.500 39.000 0.091 0.000 0.997 12 F HN 0.332 nan 8.300 nan 0.000 0.479 13 D N -0.604 119.908 120.400 0.188 0.000 2.092 13 D HA -0.280 4.363 4.640 0.005 0.000 0.193 13 D C 2.187 178.471 176.300 -0.027 0.000 0.994 13 D CA 1.600 55.651 54.000 0.086 0.000 0.828 13 D CB -0.190 40.682 40.800 0.120 0.000 0.963 13 D HN 0.367 nan 8.370 nan 0.000 0.450 14 Q N 0.058 119.851 119.800 -0.012 0.000 2.046 14 Q HA -0.127 4.216 4.340 0.005 0.000 0.200 14 Q C 1.282 177.233 176.000 -0.080 0.000 0.975 14 Q CA 1.844 57.627 55.803 -0.033 0.000 0.836 14 Q CB -0.012 28.721 28.738 -0.008 0.000 0.896 14 Q HN 0.284 nan 8.270 nan 0.000 0.428 15 D N -1.270 119.064 120.400 -0.110 0.000 2.234 15 D HA -0.033 4.610 4.640 0.005 0.000 0.205 15 D C 1.439 177.602 176.300 -0.229 0.000 0.962 15 D CA 0.856 54.776 54.000 -0.133 0.000 0.855 15 D CB 0.441 41.183 40.800 -0.096 0.000 0.951 15 D HN 0.186 nan 8.370 nan 0.000 0.500 16 V N 0.053 119.722 119.914 -0.407 0.000 2.840 16 V HA 0.058 4.181 4.120 0.005 0.000 0.234 16 V C 2.338 178.207 176.094 -0.374 0.000 1.159 16 V CA 0.149 62.124 62.300 -0.542 0.000 1.194 16 V CB -0.061 31.065 31.823 -1.162 0.000 0.971 16 V HN 0.037 nan 8.190 nan 0.000 0.494 17 L N 0.004 121.018 121.223 -0.348 0.000 2.201 17 L HA -0.036 4.308 4.340 0.005 0.000 0.212 17 L C 1.679 178.498 176.870 -0.085 0.000 1.105 17 L CA 1.457 56.217 54.840 -0.133 0.000 0.775 17 L CB -0.369 41.686 42.059 -0.006 0.000 0.913 17 L HN 0.291 nan 8.230 nan 0.000 0.440 18 K N 0.059 120.402 120.400 -0.094 0.000 2.498 18 K HA 0.317 4.640 4.320 0.005 0.000 0.207 18 K C 0.329 176.886 176.600 -0.073 0.000 1.033 18 K CA -0.348 55.902 56.287 -0.061 0.000 1.138 18 K CB 0.760 33.237 32.500 -0.039 0.000 0.860 18 K HN 0.098 nan 8.250 nan 0.000 0.490 19 A N 1.413 124.172 122.820 -0.101 0.000 2.351 19 A HA 0.301 4.624 4.320 0.005 0.000 0.257 19 A C 0.426 177.963 177.584 -0.078 0.000 1.087 19 A CA -0.413 51.567 52.037 -0.095 0.000 0.798 19 A CB 0.375 19.300 19.000 -0.125 0.000 1.033 19 A HN 0.287 nan 8.150 nan 0.000 0.488 20 S N 0.770 116.429 115.700 -0.067 0.000 2.632 20 S HA 0.712 5.185 4.470 0.005 0.000 0.271 20 S C 0.784 175.335 174.600 -0.081 0.000 1.260 20 S CA -0.005 58.157 58.200 -0.063 0.000 1.010 20 S CB 0.766 63.937 63.200 -0.050 0.000 0.965 20 S HN 2.616 nan 8.310 nan 0.000 0.534 21 G N 0.303 109.053 108.800 -0.082 0.000 2.598 21 G HA2 -0.135 3.828 3.960 0.005 0.000 0.244 21 G HA3 -0.135 3.828 3.960 0.005 0.000 0.244 21 G C -0.794 174.028 174.900 -0.129 0.000 1.302 21 G CA 0.025 45.063 45.100 -0.102 0.000 0.903 21 G HN 1.327 nan 8.290 nan 0.000 0.575 22 L N -0.153 120.971 121.223 -0.165 0.000 2.307 22 L HA 0.726 5.070 4.340 0.005 0.000 0.282 22 L C 0.249 176.993 176.870 -0.211 0.000 1.051 22 L CA -0.599 54.117 54.840 -0.207 0.000 0.804 22 L CB 1.746 43.642 42.059 -0.273 0.000 1.197 22 L HN 0.750 nan 8.230 nan 0.000 0.431 23 V N 5.921 125.712 119.914 -0.205 0.000 2.495 23 V HA 0.387 4.510 4.120 0.005 0.000 0.298 23 V C -0.454 175.516 176.094 -0.207 0.000 1.031 23 V CA -0.764 61.421 62.300 -0.193 0.000 0.871 23 V CB 1.733 33.441 31.823 -0.191 0.000 0.988 23 V HN 0.570 nan 8.190 nan 0.000 0.432 24 L N 6.425 127.538 121.223 -0.182 0.000 2.277 24 L HA 0.516 4.859 4.340 0.005 0.000 0.284 24 L C -0.422 176.382 176.870 -0.110 0.000 1.028 24 L CA -0.048 54.704 54.840 -0.147 0.000 0.835 24 L CB 1.418 43.405 42.059 -0.119 0.000 1.215 24 L HN 0.476 nan 8.230 nan 0.000 0.425 25 V N 4.616 124.458 119.914 -0.121 0.000 2.488 25 V HA 0.197 4.320 4.120 0.005 0.000 0.277 25 V C -0.040 175.941 176.094 -0.189 0.000 1.046 25 V CA -0.479 61.701 62.300 -0.201 0.000 0.986 25 V CB 1.514 33.163 31.823 -0.291 0.000 0.989 25 V HN 0.676 nan 8.190 nan 0.000 0.475 26 D N 4.276 124.561 120.400 -0.193 0.000 2.461 26 D HA 0.353 4.996 4.640 0.005 0.000 0.240 26 D C -0.850 175.445 176.300 -0.007 0.000 1.094 26 D CA -0.438 53.535 54.000 -0.046 0.000 0.868 26 D CB 0.561 41.358 40.800 -0.004 0.000 1.062 26 D HN 0.223 nan 8.370 nan 0.000 0.530 27 F N 4.774 124.819 119.950 0.159 0.000 2.424 27 F HA 0.417 4.948 4.527 0.006 0.000 0.356 27 F C 0.354 176.243 175.800 0.147 0.000 1.110 27 F CA -0.412 57.664 58.000 0.125 0.000 1.161 27 F CB 0.516 39.548 39.000 0.054 0.000 1.115 27 F HN 0.281 nan 8.300 nan 0.000 0.507 28 W N 2.292 123.626 121.300 0.057 0.000 3.038 28 W HA 0.895 5.560 4.660 0.008 0.000 0.347 28 W C -1.896 174.488 176.519 -0.226 0.000 1.219 28 W CA -1.773 55.509 57.345 -0.105 0.000 1.142 28 W CB 1.316 30.718 29.460 -0.097 0.000 1.484 28 W HN 0.701 nan 8.180 nan 0.000 0.586 29 A N 0.370 122.840 122.820 -0.583 0.000 2.610 29 A HA 0.427 4.750 4.320 0.005 0.000 0.291 29 A C 0.414 177.651 177.584 -0.579 0.000 1.086 29 A CA -0.419 50.975 52.037 -1.072 0.000 0.677 29 A CB 1.537 19.664 19.000 -1.456 0.000 1.278 29 A HN 0.599 nan 8.150 nan 0.000 0.414 30 E N 0.780 120.722 120.200 -0.431 0.000 2.268 30 E HA -0.112 4.241 4.350 0.005 0.000 0.195 30 E C 1.138 177.749 176.600 0.018 0.000 0.995 30 E CA 1.478 57.891 56.400 0.023 0.000 0.836 30 E CB -0.019 29.733 29.700 0.087 0.000 0.763 30 E HN 0.855 nan 8.360 nan 0.000 0.491 31 W N -0.141 121.195 121.300 0.060 0.000 3.180 31 W HA 0.206 4.871 4.660 0.008 0.000 0.254 31 W C 0.453 177.011 176.519 0.065 0.000 1.318 31 W CA -0.602 56.772 57.345 0.049 0.000 1.608 31 W CB -0.798 28.671 29.460 0.015 0.000 1.124 31 W HN -0.091 nan 8.180 nan 0.000 0.694 32 C N 3.459 122.688 119.300 -0.119 0.000 2.203 32 C HA 0.591 5.054 4.460 0.005 0.000 0.325 32 C C 2.092 177.105 174.990 0.037 0.000 1.156 32 C CA 0.336 59.321 59.018 -0.056 0.000 1.597 32 C CB -0.287 27.253 27.740 -0.333 0.000 2.148 32 C HN 0.468 nan 8.230 nan 0.000 0.472 33 G N 6.248 115.101 108.800 0.087 0.000 2.446 33 G HA2 -0.121 3.842 3.960 0.005 0.000 0.217 33 G HA3 -0.121 3.842 3.960 0.005 0.000 0.217 33 G C -0.673 174.254 174.900 0.045 0.000 1.168 33 G CA 1.126 46.266 45.100 0.067 0.000 0.771 33 G HN 0.612 nan 8.290 nan 0.000 0.551 34 P HA -0.018 nan 4.420 nan 0.000 0.217 34 P C 1.888 179.204 177.300 0.026 0.000 1.150 34 P CA 0.921 64.041 63.100 0.033 0.000 0.832 34 P CB -0.128 31.595 31.700 0.039 0.000 0.787 35 C N -0.151 119.169 119.300 0.033 0.000 2.413 35 C HA -0.139 4.324 4.460 0.005 0.000 0.276 35 C C 2.450 177.439 174.990 -0.003 0.000 1.236 35 C CA 0.992 60.034 59.018 0.041 0.000 1.735 35 C CB -1.439 26.363 27.740 0.102 0.000 2.031 35 C HN 0.297 nan 8.230 nan 0.000 0.474 36 K N 0.228 120.629 120.400 0.002 0.000 2.148 36 K HA -0.115 4.208 4.320 0.005 0.000 0.204 36 K C 2.101 178.681 176.600 -0.033 0.000 1.050 36 K CA 1.150 57.416 56.287 -0.035 0.000 0.942 36 K CB -0.297 32.201 32.500 -0.004 0.000 0.724 36 K HN 0.536 nan 8.250 nan 0.000 0.446 37 M N 1.401 120.995 119.600 -0.010 0.000 2.159 37 M HA -0.118 4.365 4.480 0.005 0.000 0.263 37 M C 1.936 178.227 176.300 -0.014 0.000 1.063 37 M CA 1.620 56.916 55.300 -0.008 0.000 1.110 37 M CB -0.047 32.556 32.600 0.005 0.000 1.374 37 M HN 0.190 nan 8.290 nan 0.000 0.411 38 I N -3.433 117.128 120.570 -0.015 0.000 3.578 38 I HA 0.223 4.396 4.170 0.005 0.000 0.295 38 I C 1.914 178.011 176.117 -0.034 0.000 1.280 38 I CA 0.656 61.949 61.300 -0.013 0.000 1.347 38 I CB -1.050 36.951 38.000 0.002 0.000 1.051 38 I HN 0.193 nan 8.210 nan 0.000 0.460 39 G N 2.689 111.448 108.800 -0.069 0.000 2.446 39 G HA2 -0.133 3.830 3.960 0.005 0.000 0.217 39 G HA3 -0.133 3.830 3.960 0.005 0.000 0.217 39 G C -0.426 174.427 174.900 -0.079 0.000 1.168 39 G CA 1.025 46.057 45.100 -0.112 0.000 0.771 39 G HN 0.390 nan 8.290 nan 0.000 0.551 40 P HA -0.018 nan 4.420 nan 0.000 0.216 40 P C 2.241 179.530 177.300 -0.019 0.000 1.153 40 P CA 1.912 64.989 63.100 -0.040 0.000 0.848 40 P CB -0.175 31.506 31.700 -0.031 0.000 0.787 41 A N -0.503 122.312 122.820 -0.008 0.000 1.908 41 A HA -0.182 4.142 4.320 0.005 0.000 0.218 41 A C 2.220 179.821 177.584 0.027 0.000 1.181 41 A CA 1.517 53.563 52.037 0.014 0.000 0.627 41 A CB -1.688 17.325 19.000 0.023 0.000 0.818 41 A HN 0.112 nan 8.150 nan 0.000 0.445 42 L N -0.834 120.396 121.223 0.012 0.000 2.046 42 L HA -0.127 4.216 4.340 0.005 0.000 0.208 42 L C 2.844 179.724 176.870 0.017 0.000 1.077 42 L CA 1.128 55.979 54.840 0.019 0.000 0.747 42 L CB -0.878 41.175 42.059 -0.011 0.000 0.896 42 L HN 0.492 nan 8.230 nan 0.000 0.432 43 G N -0.300 108.495 108.800 -0.009 0.000 2.418 43 G HA2 -0.225 3.738 3.960 0.005 0.000 0.217 43 G HA3 -0.225 3.738 3.960 0.005 0.000 0.217 43 G C 1.406 176.321 174.900 0.025 0.000 1.158 43 G CA 0.577 45.675 45.100 -0.004 0.000 0.771 43 G HN 0.412 nan 8.290 nan 0.000 0.545 44 E N 0.092 120.307 120.200 0.024 0.000 2.077 44 E HA -0.071 4.282 4.350 0.005 0.000 0.193 44 E C 2.490 179.128 176.600 0.064 0.000 0.989 44 E CA 0.608 57.027 56.400 0.031 0.000 0.800 44 E CB -0.109 29.602 29.700 0.019 0.000 0.746 44 E HN 0.339 nan 8.360 nan 0.000 0.452 45 I N 0.974 121.605 120.570 0.102 0.000 2.208 45 I HA -0.199 3.974 4.170 0.005 0.000 0.245 45 I C 2.520 178.790 176.117 0.254 0.000 1.097 45 I CA 1.557 62.980 61.300 0.206 0.000 1.363 45 I CB -1.204 36.919 38.000 0.206 0.000 1.051 45 I HN 0.212 nan 8.210 nan 0.000 0.413 46 G N 0.808 109.704 108.800 0.159 0.000 2.440 46 G HA2 -0.297 3.666 3.960 0.005 0.000 0.218 46 G HA3 -0.297 3.666 3.960 0.005 0.000 0.218 46 G C 1.803 176.833 174.900 0.216 0.000 1.154 46 G CA 0.836 46.041 45.100 0.176 0.000 0.767 46 G HN 0.349 nan 8.290 nan 0.000 0.552 47 K N 0.518 121.009 120.400 0.152 0.000 2.026 47 K HA -0.084 4.239 4.320 0.005 0.000 0.208 47 K C 2.376 179.016 176.600 0.068 0.000 1.048 47 K CA 1.510 57.871 56.287 0.125 0.000 0.929 47 K CB -0.179 32.355 32.500 0.057 0.000 0.713 47 K HN 0.384 nan 8.250 nan 0.000 0.439 48 E N -0.573 119.635 120.200 0.014 0.000 2.150 48 E HA -0.143 4.211 4.350 0.005 0.000 0.193 48 E C 1.529 177.986 176.600 -0.239 0.000 0.985 48 E CA 1.116 57.438 56.400 -0.131 0.000 0.814 48 E CB -0.034 29.536 29.700 -0.217 0.000 0.752 48 E HN 0.309 nan 8.360 nan 0.000 0.466 49 F N -0.176 119.748 119.950 -0.043 0.000 2.797 49 F HA 0.239 4.768 4.527 0.003 0.000 0.302 49 F C 1.207 176.927 175.800 -0.133 0.000 1.130 49 F CA 0.324 58.275 58.000 -0.082 0.000 1.387 49 F CB 0.344 39.287 39.000 -0.095 0.000 1.107 49 F HN -0.090 nan 8.300 nan 0.000 0.577 50 A N 0.281 123.098 122.820 -0.006 0.000 2.826 50 A HA -0.031 4.292 4.320 0.005 0.000 0.274 50 A C 1.675 179.098 177.584 -0.268 0.000 1.443 50 A CA 1.057 53.054 52.037 -0.065 0.000 0.833 50 A CB -1.980 17.005 19.000 -0.025 0.000 1.023 50 A HN 1.322 nan 8.150 nan 0.000 0.600 51 G N -2.122 106.261 108.800 -0.694 0.000 2.201 51 G HA2 -0.241 3.722 3.960 0.005 0.000 0.212 51 G HA3 -0.241 3.722 3.960 0.005 0.000 0.212 51 G C 0.703 175.395 174.900 -0.346 0.000 0.994 51 G CA 0.918 45.511 45.100 -0.845 0.000 0.644 51 G HN 0.905 nan 8.290 nan 0.000 0.508 52 K N -0.320 119.972 120.400 -0.181 0.000 2.288 52 K HA 0.310 4.633 4.320 0.005 0.000 0.201 52 K C 0.601 177.101 176.600 -0.167 0.000 1.048 52 K CA 1.060 57.281 56.287 -0.109 0.000 0.956 52 K CB 0.467 32.966 32.500 -0.002 0.000 0.746 52 K HN 0.303 nan 8.250 nan 0.000 0.461 53 V N 1.378 121.178 119.914 -0.190 0.000 2.540 53 V HA 0.167 4.290 4.120 0.005 0.000 0.302 53 V C -0.390 175.621 176.094 -0.139 0.000 1.035 53 V CA -0.802 61.361 62.300 -0.227 0.000 0.873 53 V CB 1.968 33.582 31.823 -0.348 0.000 0.992 53 V HN -0.011 nan 8.190 nan 0.000 0.428 54 T N 4.015 118.498 114.554 -0.118 0.000 2.771 54 T HA 0.484 4.837 4.350 0.005 0.000 0.281 54 T C -0.273 174.387 174.700 -0.067 0.000 0.982 54 T CA -0.342 61.728 62.100 -0.050 0.000 0.978 54 T CB 1.499 70.334 68.868 -0.056 0.000 0.930 54 T HN 0.347 nan 8.240 nan 0.000 0.447 55 V N 3.196 123.093 119.914 -0.028 0.000 2.348 55 V HA 0.575 4.698 4.120 0.005 0.000 0.270 55 V C 0.406 176.468 176.094 -0.052 0.000 1.037 55 V CA -0.825 61.447 62.300 -0.047 0.000 0.872 55 V CB 0.682 32.488 31.823 -0.028 0.000 1.002 55 V HN 1.048 nan 8.190 nan 0.000 0.464 56 A N 5.933 128.709 122.820 -0.074 0.000 2.322 56 A HA 0.525 4.848 4.320 0.005 0.000 0.327 56 A C 0.131 177.688 177.584 -0.044 0.000 1.394 56 A CA -0.636 51.363 52.037 -0.063 0.000 0.921 56 A CB 0.096 19.033 19.000 -0.105 0.000 1.153 56 A HN 0.783 nan 8.150 nan 0.000 0.523 57 K N 1.577 121.982 120.400 0.009 0.000 2.258 57 K HA 0.455 4.778 4.320 0.005 0.000 0.284 57 K C -0.963 175.772 176.600 0.224 0.000 1.051 57 K CA -0.220 56.131 56.287 0.106 0.000 0.923 57 K CB 1.576 34.092 32.500 0.027 0.000 1.046 57 K HN 0.382 nan 8.250 nan 0.000 0.474 58 V N 4.080 124.132 119.914 0.231 0.000 2.349 58 V HA 0.080 4.203 4.120 0.005 0.000 0.284 58 V C -0.108 176.026 176.094 0.068 0.000 1.014 58 V CA -1.095 61.294 62.300 0.149 0.000 0.826 58 V CB 1.096 32.934 31.823 0.025 0.000 1.009 58 V HN 0.734 nan 8.190 nan 0.000 0.431 59 N N 4.687 123.318 118.700 -0.115 0.000 2.420 59 N HA 0.144 4.887 4.740 0.005 0.000 0.262 59 N C 1.081 176.404 175.510 -0.311 0.000 1.144 59 N CA -0.186 52.465 53.050 -0.665 0.000 0.952 59 N CB 1.362 39.487 38.487 -0.603 0.000 1.081 59 N HN 0.808 nan 8.380 nan 0.000 0.480 60 I N 0.304 120.697 120.570 -0.295 0.000 3.111 60 I HA 0.037 4.211 4.170 0.005 0.000 0.272 60 I C 0.558 176.646 176.117 -0.049 0.000 1.268 60 I CA 0.488 61.741 61.300 -0.078 0.000 1.467 60 I CB 0.082 38.075 38.000 -0.012 0.000 1.087 60 I HN 0.172 nan 8.210 nan 0.000 0.467 61 D N 1.897 122.236 120.400 -0.101 0.000 2.149 61 D HA -0.123 4.520 4.640 0.005 0.000 0.201 61 D C 1.558 177.841 176.300 -0.028 0.000 0.972 61 D CA 1.183 55.178 54.000 -0.007 0.000 0.835 61 D CB -0.100 40.708 40.800 0.014 0.000 0.966 61 D HN 0.428 nan 8.370 nan 0.000 0.476 62 D N -0.066 120.293 120.400 -0.068 0.000 2.333 62 D HA 0.028 4.671 4.640 0.005 0.000 0.208 62 D C 0.031 176.326 176.300 -0.009 0.000 0.984 62 D CA 0.435 54.416 54.000 -0.032 0.000 0.873 62 D CB 0.211 40.989 40.800 -0.035 0.000 0.935 62 D HN 0.119 nan 8.370 nan 0.000 0.521 63 N N 1.074 119.768 118.700 -0.009 0.000 2.762 63 N HA 0.126 4.869 4.740 0.005 0.000 0.252 63 N C -2.164 173.355 175.510 0.015 0.000 1.269 63 N CA -0.898 52.163 53.050 0.017 0.000 0.799 63 N CB 2.571 41.084 38.487 0.043 0.000 1.173 63 N HN 0.006 nan 8.380 nan 0.000 0.516 64 P HA 0.009 nan 4.420 nan 0.000 0.227 64 P C 0.764 178.052 177.300 -0.020 0.000 1.161 64 P CA 0.843 63.938 63.100 -0.008 0.000 0.788 64 P CB 0.859 32.554 31.700 -0.008 0.000 0.822 65 E N -0.150 120.041 120.200 -0.015 0.000 2.072 65 E HA -0.080 4.273 4.350 0.005 0.000 0.190 65 E C 1.911 178.481 176.600 -0.050 0.000 0.982 65 E CA 1.455 57.837 56.400 -0.030 0.000 0.803 65 E CB -0.641 29.048 29.700 -0.018 0.000 0.755 65 E HN 0.211 nan 8.360 nan 0.000 0.453 66 T N 1.722 116.251 114.554 -0.042 0.000 2.737 66 T HA -0.091 4.262 4.350 0.005 0.000 0.265 66 T C -0.995 173.720 174.700 0.025 0.000 1.038 66 T CA 1.350 63.415 62.100 -0.058 0.000 1.144 66 T CB -1.090 67.658 68.868 -0.200 0.000 0.866 66 T HN 0.167 nan 8.240 nan 0.000 0.434 67 P HA -0.109 nan 4.420 nan 0.000 0.218 67 P C 1.393 178.568 177.300 -0.209 0.000 1.149 67 P CA 0.952 63.819 63.100 -0.389 0.000 0.817 67 P CB -0.191 31.284 31.700 -0.375 0.000 0.785 68 N N 0.770 119.397 118.700 -0.123 0.000 2.084 68 N HA -0.159 4.584 4.740 0.005 0.000 0.190 68 N C 1.785 177.222 175.510 -0.121 0.000 1.030 68 N CA 1.644 54.632 53.050 -0.103 0.000 0.849 68 N CB -0.396 38.045 38.487 -0.076 0.000 1.012 68 N HN -0.040 nan 8.380 nan 0.000 0.423 69 A N -0.068 122.660 122.820 -0.152 0.000 1.940 69 A HA -0.145 4.178 4.320 0.005 0.000 0.219 69 A C 1.248 178.592 177.584 -0.400 0.000 1.176 69 A CA 1.108 52.976 52.037 -0.283 0.000 0.631 69 A CB -0.802 17.977 19.000 -0.367 0.000 0.814 69 A HN 0.536 nan 8.150 nan 0.000 0.446 70 Y N -0.669 119.573 120.300 -0.098 0.000 2.493 70 Y HA 0.250 4.805 4.550 0.008 0.000 0.275 70 Y C 0.428 176.269 175.900 -0.098 0.000 1.183 70 Y CA 0.242 58.306 58.100 -0.060 0.000 1.258 70 Y CB -0.140 38.321 38.460 0.001 0.000 1.108 70 Y HN 0.455 nan 8.280 nan 0.000 0.521 71 Q N -0.446 119.330 119.800 -0.041 0.000 2.468 71 Q HA -0.173 4.170 4.340 0.005 0.000 0.289 71 Q C -0.651 175.311 176.000 -0.063 0.000 1.299 71 Q CA 0.180 55.955 55.803 -0.046 0.000 0.838 71 Q CB -1.847 26.881 28.738 -0.017 0.000 1.195 71 Q HN 0.142 nan 8.270 nan 0.000 0.456 72 V N 0.779 120.602 119.914 -0.151 0.000 2.446 72 V HA -0.007 4.116 4.120 0.005 0.000 0.276 72 V C 1.405 177.437 176.094 -0.103 0.000 1.030 72 V CA 0.711 62.892 62.300 -0.197 0.000 1.033 72 V CB 0.960 32.500 31.823 -0.472 0.000 0.993 72 V HN 0.366 nan 8.190 nan 0.000 0.477 73 R N 2.645 123.116 120.500 -0.048 0.000 2.365 73 R HA 0.246 4.589 4.340 0.005 0.000 0.223 73 R C 0.301 176.607 176.300 0.011 0.000 0.899 73 R CA 0.454 56.544 56.100 -0.018 0.000 1.059 73 R CB 0.657 30.951 30.300 -0.010 0.000 1.086 73 R HN 0.818 nan 8.270 nan 0.000 0.522 74 S N -0.054 115.661 115.700 0.025 0.000 2.611 74 S HA 0.423 4.896 4.470 0.005 0.000 0.270 74 S C -0.871 173.776 174.600 0.078 0.000 1.131 74 S CA -1.229 57.015 58.200 0.073 0.000 0.826 74 S CB 1.000 64.240 63.200 0.067 0.000 1.095 74 S HN 0.208 nan 8.310 nan 0.000 0.461 75 I N -1.802 118.838 120.570 0.117 0.000 2.846 75 I HA 0.793 4.967 4.170 0.005 0.000 0.307 75 I C -2.913 173.252 176.117 0.079 0.000 1.053 75 I CA -2.915 58.438 61.300 0.089 0.000 1.050 75 I CB 1.641 39.667 38.000 0.043 0.000 1.239 75 I HN 0.395 nan 8.210 nan 0.000 0.439 76 P HA 0.206 nan 4.420 nan 0.000 0.268 76 P C -0.753 176.612 177.300 0.108 0.000 1.204 76 P CA 0.111 63.268 63.100 0.095 0.000 0.768 76 P CB 0.640 32.383 31.700 0.071 0.000 0.842 77 T N 3.394 118.059 114.554 0.184 0.000 2.848 77 T HA 0.544 4.898 4.350 0.005 0.000 0.285 77 T C -0.229 174.659 174.700 0.313 0.000 0.995 77 T CA -0.467 61.763 62.100 0.217 0.000 0.970 77 T CB 0.552 69.540 68.868 0.199 0.000 0.976 77 T HN 0.153 nan 8.240 nan 0.000 0.441 78 L N 3.659 125.023 121.223 0.235 0.000 2.334 78 L HA 0.721 5.064 4.340 0.005 0.000 0.273 78 L C -0.327 176.769 176.870 0.377 0.000 1.013 78 L CA -0.924 54.082 54.840 0.277 0.000 0.816 78 L CB 1.720 43.959 42.059 0.299 0.000 1.278 78 L HN 0.418 nan 8.230 nan 0.000 0.431 79 M N 3.503 123.278 119.600 0.292 0.000 2.457 79 M HA 0.496 4.979 4.480 0.005 0.000 0.300 79 M C -1.224 175.100 176.300 0.040 0.000 1.141 79 M CA -0.539 54.901 55.300 0.234 0.000 0.901 79 M CB 2.904 35.574 32.600 0.117 0.000 1.687 79 M HN 0.369 nan 8.290 nan 0.000 0.449 80 L N 3.030 124.199 121.223 -0.090 0.000 2.275 80 L HA 0.700 5.043 4.340 0.005 0.000 0.288 80 L C -0.851 175.924 176.870 -0.158 0.000 1.046 80 L CA -0.844 53.819 54.840 -0.296 0.000 0.805 80 L CB 1.432 43.151 42.059 -0.567 0.000 1.193 80 L HN 0.431 nan 8.230 nan 0.000 0.426 81 V N 3.854 123.672 119.914 -0.160 0.000 2.709 81 V HA 0.614 4.737 4.120 0.005 0.000 0.308 81 V C -0.467 175.553 176.094 -0.123 0.000 1.062 81 V CA -0.750 61.486 62.300 -0.107 0.000 0.901 81 V CB 2.294 34.056 31.823 -0.103 0.000 1.003 81 V HN 0.755 nan 8.190 nan 0.000 0.425 82 R N 2.256 122.703 120.500 -0.087 0.000 2.584 82 R HA 0.453 4.796 4.340 0.005 0.000 0.276 82 R C -1.017 175.251 176.300 -0.053 0.000 1.046 82 R CA -0.396 55.651 56.100 -0.087 0.000 0.906 82 R CB 1.480 31.721 30.300 -0.098 0.000 1.215 82 R HN 0.780 nan 8.270 nan 0.000 0.449 83 D N 3.009 123.378 120.400 -0.053 0.000 2.837 83 D HA -0.185 4.458 4.640 0.005 0.000 0.230 83 D C 0.638 176.931 176.300 -0.012 0.000 1.152 83 D CA 1.998 55.980 54.000 -0.031 0.000 0.736 83 D CB -1.075 39.711 40.800 -0.024 0.000 1.084 83 D HN 1.067 nan 8.370 nan 0.000 0.429 84 G N -0.711 108.080 108.800 -0.016 0.000 2.162 84 G HA2 -0.364 3.599 3.960 0.005 0.000 0.260 84 G HA3 -0.364 3.599 3.960 0.005 0.000 0.260 84 G C 0.214 175.156 174.900 0.071 0.000 0.976 84 G CA 0.843 45.957 45.100 0.022 0.000 0.655 84 G HN 0.499 nan 8.290 nan 0.000 0.533 85 K N -0.040 120.390 120.400 0.050 0.000 2.324 85 K HA 0.608 4.931 4.320 0.005 0.000 0.253 85 K C 0.086 176.727 176.600 0.068 0.000 0.932 85 K CA -0.985 55.347 56.287 0.076 0.000 0.799 85 K CB 2.934 35.462 32.500 0.047 0.000 1.154 85 K HN 0.010 nan 8.250 nan 0.000 0.425 86 V N 4.718 124.704 119.914 0.120 0.000 2.521 86 V HA 0.027 4.151 4.120 0.005 0.000 0.286 86 V C 1.329 177.462 176.094 0.065 0.000 1.034 86 V CA 0.368 62.728 62.300 0.101 0.000 1.045 86 V CB 0.447 32.377 31.823 0.178 0.000 0.974 86 V HN 0.744 nan 8.190 nan 0.000 0.480 87 I N 2.134 122.717 120.570 0.022 0.000 2.628 87 I HA 0.180 4.354 4.170 0.005 0.000 0.255 87 I C 0.635 176.789 176.117 0.062 0.000 1.119 87 I CA 0.897 62.201 61.300 0.006 0.000 1.448 87 I CB 0.318 38.272 38.000 -0.077 0.000 1.133 87 I HN 0.687 nan 8.210 nan 0.000 0.438 88 D N -0.561 119.906 120.400 0.110 0.000 2.710 88 D HA 0.360 5.003 4.640 0.005 0.000 0.276 88 D C -1.459 175.072 176.300 0.384 0.000 1.267 88 D CA -0.575 53.578 54.000 0.256 0.000 0.772 88 D CB 1.520 42.559 40.800 0.398 0.000 1.299 88 D HN -0.152 nan 8.370 nan 0.000 0.421 89 K N 1.154 121.785 120.400 0.385 0.000 2.435 89 K HA 0.630 4.953 4.320 0.005 0.000 0.251 89 K C -0.833 175.843 176.600 0.126 0.000 0.954 89 K CA -1.102 55.381 56.287 0.327 0.000 0.820 89 K CB 2.310 34.933 32.500 0.206 0.000 1.292 89 K HN 0.086 nan 8.250 nan 0.000 0.436 90 K N 1.432 121.805 120.400 -0.044 0.000 2.422 90 K HA 0.488 4.812 4.320 0.005 0.000 0.251 90 K C -1.089 175.451 176.600 -0.099 0.000 0.933 90 K CA -0.836 55.284 56.287 -0.278 0.000 0.798 90 K CB 2.450 34.512 32.500 -0.730 0.000 1.238 90 K HN 0.317 nan 8.250 nan 0.000 0.428 91 V N 0.958 120.822 119.914 -0.085 0.000 2.495 91 V HA 0.740 4.864 4.120 0.005 0.000 0.298 91 V C 0.299 176.369 176.094 -0.040 0.000 1.031 91 V CA -0.243 62.041 62.300 -0.026 0.000 0.871 91 V CB 1.156 32.977 31.823 -0.005 0.000 0.988 91 V HN 0.967 nan 8.190 nan 0.000 0.432 92 G N 3.636 112.429 108.800 -0.012 0.000 2.690 92 G HA2 0.343 4.307 3.960 0.005 0.000 0.686 92 G HA3 0.343 4.307 3.960 0.005 0.000 0.686 92 G C -0.171 174.714 174.900 -0.025 0.000 1.277 92 G CA -0.338 44.755 45.100 -0.011 0.000 0.799 92 G HN 1.568 nan 8.290 nan 0.000 0.613 93 A N 0.427 123.241 122.820 -0.010 0.000 2.425 93 A HA 0.744 5.067 4.320 0.005 0.000 0.242 93 A C 0.572 178.138 177.584 -0.031 0.000 1.077 93 A CA 0.577 52.607 52.037 -0.012 0.000 0.781 93 A CB 0.361 19.361 19.000 0.001 0.000 1.020 93 A HN 1.536 nan 8.150 nan 0.000 0.494 94 L N 1.092 122.297 121.223 -0.030 0.000 2.415 94 L HA 0.449 4.793 4.340 0.005 0.000 0.256 94 L C -2.396 174.469 176.870 -0.009 0.000 1.010 94 L CA -2.108 52.712 54.840 -0.033 0.000 0.826 94 L CB 2.487 44.507 42.059 -0.065 0.000 1.405 94 L HN 0.464 nan 8.230 nan 0.000 0.410 95 P HA 0.100 nan 4.420 nan 0.000 0.272 95 P C -0.057 177.258 177.300 0.024 0.000 1.230 95 P CA -0.481 62.625 63.100 0.010 0.000 0.788 95 P CB 0.825 32.530 31.700 0.008 0.000 0.949 96 K N 1.966 122.383 120.400 0.028 0.000 2.044 96 K HA -0.208 4.115 4.320 0.005 0.000 0.210 96 K C 1.844 178.477 176.600 0.056 0.000 1.049 96 K CA 2.549 58.861 56.287 0.043 0.000 0.927 96 K CB -1.080 31.439 32.500 0.031 0.000 0.713 96 K HN 0.467 nan 8.250 nan 0.000 0.443 97 S N -0.114 115.612 115.700 0.043 0.000 2.399 97 S HA -0.201 4.272 4.470 0.005 0.000 0.231 97 S C 2.030 176.671 174.600 0.069 0.000 1.022 97 S CA 1.151 59.382 58.200 0.050 0.000 0.983 97 S CB -0.415 62.805 63.200 0.033 0.000 0.803 97 S HN 0.493 nan 8.310 nan 0.000 0.480 98 Q N 0.341 120.176 119.800 0.058 0.000 2.123 98 Q HA 0.093 4.436 4.340 0.005 0.000 0.199 98 Q C 2.253 178.323 176.000 0.117 0.000 0.966 98 Q CA 1.157 56.998 55.803 0.065 0.000 0.845 98 Q CB -0.389 28.359 28.738 0.018 0.000 0.907 98 Q HN 0.541 nan 8.270 nan 0.000 0.439 99 L N 1.437 122.731 121.223 0.119 0.000 2.012 99 L HA -0.226 4.117 4.340 0.005 0.000 0.210 99 L C 2.215 179.246 176.870 0.268 0.000 1.073 99 L CA 1.925 56.892 54.840 0.213 0.000 0.748 99 L CB -0.341 41.813 42.059 0.159 0.000 0.891 99 L HN -0.031 nan 8.230 nan 0.000 0.431 100 K N 0.112 120.633 120.400 0.201 0.000 2.057 100 K HA -0.050 4.273 4.320 0.005 0.000 0.207 100 K C 2.004 178.742 176.600 0.229 0.000 1.049 100 K CA 1.673 58.098 56.287 0.231 0.000 0.931 100 K CB -0.676 31.921 32.500 0.163 0.000 0.714 100 K HN 0.420 nan 8.250 nan 0.000 0.440 101 A N -0.221 122.711 122.820 0.187 0.000 1.933 101 A HA -0.153 4.171 4.320 0.005 0.000 0.218 101 A C 2.094 179.811 177.584 0.221 0.000 1.175 101 A CA 1.561 53.701 52.037 0.171 0.000 0.628 101 A CB -1.141 17.938 19.000 0.131 0.000 0.814 101 A HN 0.678 nan 8.150 nan 0.000 0.444 102 W N 0.810 122.132 121.300 0.036 0.000 2.355 102 W HA -0.166 4.489 4.660 -0.009 0.000 0.309 102 W C 2.017 178.533 176.519 -0.005 0.000 1.206 102 W CA 2.047 59.401 57.345 0.015 0.000 1.284 102 W CB -0.672 28.794 29.460 0.011 0.000 1.145 102 W HN 0.103 nan 8.180 nan 0.000 0.502 103 V N 1.077 120.973 119.914 -0.029 0.000 2.287 103 V HA -0.325 3.798 4.120 0.005 0.000 0.248 103 V C 2.171 178.134 176.094 -0.219 0.000 1.053 103 V CA 2.465 64.580 62.300 -0.309 0.000 1.027 103 V CB -1.063 30.579 31.823 -0.301 0.000 0.646 103 V HN 0.190 nan 8.190 nan 0.000 0.447 104 E N 0.769 120.986 120.200 0.028 0.000 2.160 104 E HA -0.199 4.154 4.350 0.005 0.000 0.195 104 E C 2.301 178.908 176.600 0.010 0.000 0.991 104 E CA 1.548 58.003 56.400 0.091 0.000 0.810 104 E CB -0.254 29.549 29.700 0.171 0.000 0.742 104 E HN 0.767 nan 8.360 nan 0.000 0.466 105 S N 0.574 116.273 115.700 -0.002 0.000 2.474 105 S HA -0.019 4.455 4.470 0.005 0.000 0.235 105 S C 2.060 176.624 174.600 -0.058 0.000 0.997 105 S CA 0.694 58.894 58.200 -0.000 0.000 0.949 105 S CB 0.043 63.277 63.200 0.057 0.000 0.766 105 S HN 0.263 nan 8.310 nan 0.000 0.517 106 A N 0.230 122.962 122.820 -0.146 0.000 2.119 106 A HA 0.167 4.490 4.320 0.005 0.000 0.217 106 A C 0.857 178.374 177.584 -0.111 0.000 1.153 106 A CA 0.504 52.440 52.037 -0.168 0.000 0.692 106 A CB -0.449 18.381 19.000 -0.283 0.000 0.799 106 A HN 0.650 nan 8.150 nan 0.000 0.458 107 Q N 0.000 119.752 119.800 -0.079 0.000 2.315 107 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 107 Q CA 0.000 55.776 55.803 -0.044 0.000 1.022 107 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481