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 1zwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.696 174.600 0.160 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 L N 1.058 122.395 121.223 0.191 0.000 2.042 2 L HA 0.118 4.458 4.340 0.001 0.000 0.210 2 L C 2.116 179.137 176.870 0.252 0.000 1.076 2 L CA 2.047 57.064 54.840 0.295 0.000 0.749 2 L CB -0.932 41.274 42.059 0.246 0.000 0.893 2 L HN 0.834 nan 8.230 nan 0.000 0.432 3 L N -0.428 120.885 121.223 0.150 0.000 2.046 3 L HA -0.191 4.149 4.340 0.001 0.000 0.208 3 L C 2.398 179.337 176.870 0.115 0.000 1.077 3 L CA 1.757 56.663 54.840 0.110 0.000 0.747 3 L CB -0.595 41.504 42.059 0.066 0.000 0.896 3 L HN 0.388 nan 8.230 nan 0.000 0.432 4 E N -1.498 118.760 120.200 0.097 0.000 2.072 4 E HA -0.247 4.103 4.350 0.001 0.000 0.191 4 E C 2.019 178.777 176.600 0.264 0.000 0.985 4 E CA 1.255 57.715 56.400 0.101 0.000 0.801 4 E CB -0.305 29.308 29.700 -0.146 0.000 0.750 4 E HN 0.448 nan 8.360 nan 0.000 0.452 5 F N 1.336 121.374 119.950 0.147 0.000 2.126 5 F HA -0.089 4.438 4.527 0.000 0.000 0.299 5 F C 2.115 177.982 175.800 0.111 0.000 1.096 5 F CA 1.741 59.841 58.000 0.166 0.000 1.255 5 F CB -0.846 38.283 39.000 0.214 0.000 0.997 5 F HN -0.039 nan 8.300 nan 0.000 0.479 6 G N -0.066 108.772 108.800 0.063 0.000 2.422 6 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 6 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 6 G C 1.788 176.678 174.900 -0.017 0.000 1.146 6 G CA 0.877 45.938 45.100 -0.066 0.000 0.769 6 G HN 0.439 nan 8.290 nan 0.000 0.547 7 K N -0.274 120.164 120.400 0.063 0.000 2.057 7 K HA 0.055 4.376 4.320 0.001 0.000 0.206 7 K C 2.401 179.064 176.600 0.106 0.000 1.050 7 K CA 1.112 57.450 56.287 0.084 0.000 0.935 7 K CB -0.257 32.312 32.500 0.115 0.000 0.715 7 K HN 0.321 nan 8.250 nan 0.000 0.439 8 M N 0.832 120.518 119.600 0.143 0.000 2.117 8 M HA -0.158 4.322 4.480 0.001 0.000 0.262 8 M C 1.854 178.162 176.300 0.014 0.000 1.065 8 M CA 1.546 56.917 55.300 0.118 0.000 1.114 8 M CB -0.078 32.581 32.600 0.098 0.000 1.361 8 M HN 0.203 nan 8.290 nan 0.000 0.408 9 I N 0.150 120.664 120.570 -0.093 0.000 2.179 9 I HA -0.316 3.854 4.170 0.001 0.000 0.242 9 I C 2.320 178.396 176.117 -0.068 0.000 1.088 9 I CA 0.931 62.138 61.300 -0.156 0.000 1.357 9 I CB -0.508 37.274 38.000 -0.363 0.000 1.051 9 I HN 0.365 nan 8.210 nan 0.000 0.409 10 L N 0.946 122.148 121.223 -0.036 0.000 2.017 10 L HA -0.215 4.125 4.340 0.001 0.000 0.208 10 L C 2.335 179.212 176.870 0.012 0.000 1.073 10 L CA 1.904 56.741 54.840 -0.004 0.000 0.745 10 L CB -0.653 41.410 42.059 0.006 0.000 0.894 10 L HN 0.190 nan 8.230 nan 0.000 0.432 11 E N -0.748 119.473 120.200 0.035 0.000 2.085 11 E HA -0.294 4.056 4.350 0.001 0.000 0.194 11 E C 2.055 178.678 176.600 0.038 0.000 0.994 11 E CA 1.481 57.911 56.400 0.050 0.000 0.801 11 E CB -0.035 29.723 29.700 0.097 0.000 0.743 11 E HN 0.551 nan 8.360 nan 0.000 0.453 12 E N -0.313 119.904 120.200 0.028 0.000 2.076 12 E HA -0.101 4.250 4.350 0.001 0.000 0.190 12 E C 1.980 178.591 176.600 0.017 0.000 0.979 12 E CA 1.770 58.184 56.400 0.022 0.000 0.807 12 E CB 0.140 29.848 29.700 0.013 0.000 0.761 12 E HN 0.293 nan 8.360 nan 0.000 0.454 13 T N -3.528 111.032 114.554 0.009 0.000 2.990 13 T HA 0.433 4.783 4.350 0.001 0.000 0.249 13 T C 1.021 175.715 174.700 -0.011 0.000 1.039 13 T CA 0.356 62.461 62.100 0.008 0.000 1.036 13 T CB 0.179 69.062 68.868 0.024 0.000 0.994 13 T HN 0.358 nan 8.240 nan 0.000 0.489 17 L N 2.407 123.615 121.223 -0.025 0.000 2.410 17 L HA 0.110 4.451 4.340 0.001 0.000 0.273 17 L C 1.616 178.503 176.870 0.028 0.000 1.152 17 L CA 0.141 54.980 54.840 -0.001 0.000 0.855 17 L CB 0.863 42.919 42.059 -0.005 0.000 1.129 17 L HN 0.976 nan 8.230 nan 0.000 0.463 18 A N 5.319 128.159 122.820 0.033 0.000 1.883 18 A HA -0.045 4.276 4.320 0.001 0.000 0.217 18 A C 1.007 178.636 177.584 0.075 0.000 1.186 18 A CA 1.131 53.202 52.037 0.056 0.000 0.624 18 A CB -0.413 18.561 19.000 -0.043 0.000 0.822 18 A HN 0.621 nan 8.150 nan 0.000 0.444 19 I N 0.666 121.269 120.570 0.055 0.000 2.307 19 I HA 0.225 4.395 4.170 0.001 0.000 0.289 19 I C -1.716 174.419 176.117 0.031 0.000 1.021 19 I CA -1.522 59.812 61.300 0.057 0.000 1.224 19 I CB 1.865 39.903 38.000 0.063 0.000 1.376 19 I HN 0.157 nan 8.210 nan 0.000 0.470 20 P HA 0.175 nan 4.420 nan 0.000 0.282 20 P C 0.866 178.180 177.300 0.023 0.000 1.327 20 P CA 0.094 63.214 63.100 0.033 0.000 0.949 20 P CB 0.780 32.496 31.700 0.027 0.000 1.445 21 S N -0.618 115.054 115.700 -0.048 0.000 2.428 21 S HA -0.025 4.445 4.470 0.001 0.000 0.230 21 S C 0.689 175.079 174.600 -0.350 0.000 1.014 21 S CA 0.989 59.069 58.200 -0.200 0.000 0.957 21 S CB -0.528 62.391 63.200 -0.467 0.000 0.784 21 S HN 0.267 nan 8.310 nan 0.000 0.499 22 Y N 0.096 120.377 120.300 -0.031 0.000 2.675 22 Y HA 0.250 4.800 4.550 -0.001 0.000 0.248 22 Y C 1.896 177.829 175.900 0.054 0.000 1.161 22 Y CA -0.279 57.758 58.100 -0.105 0.000 1.203 22 Y CB 0.166 38.374 38.460 -0.421 0.000 1.262 22 Y HN 0.230 nan 8.280 nan 0.000 0.544 23 S N -2.015 113.807 115.700 0.203 0.000 2.503 23 S HA 0.091 4.562 4.470 0.001 0.000 0.217 23 S C 1.117 175.854 174.600 0.229 0.000 0.999 23 S CA 0.529 58.859 58.200 0.217 0.000 0.914 23 S CB 0.316 63.613 63.200 0.161 0.000 0.782 23 S HN 0.101 nan 8.310 nan 0.000 0.520 24 S N 0.068 115.894 115.700 0.210 0.000 2.701 24 S HA 0.351 4.821 4.470 0.001 0.000 0.228 24 S C -1.233 173.494 174.600 0.212 0.000 0.948 24 S CA -0.721 57.589 58.200 0.182 0.000 1.129 24 S CB -0.131 63.124 63.200 0.091 0.000 1.352 24 S HN 0.505 nan 8.310 nan 0.000 0.446 25 Y N 1.699 122.066 120.300 0.112 0.000 2.328 25 Y HA 0.567 5.118 4.550 0.001 0.000 0.337 25 Y C 0.902 176.832 175.900 0.051 0.000 1.008 25 Y CA 0.966 59.101 58.100 0.058 0.000 1.129 25 Y CB 0.841 39.298 38.460 -0.004 0.000 1.185 25 Y HN 0.583 nan 8.280 nan 0.000 0.476 26 G N 3.164 111.825 108.800 -0.230 0.000 2.574 26 G HA2 -0.339 3.621 3.960 0.001 0.000 0.282 26 G HA3 -0.339 3.621 3.960 0.001 0.000 0.282 26 G C 0.759 175.649 174.900 -0.017 0.000 1.257 26 G CA 0.089 44.982 45.100 -0.345 0.000 0.956 26 G HN 0.870 nan 8.290 nan 0.000 0.560 27 c N -1.385 117.195 118.600 -0.034 0.000 2.634 27 c HA 0.408 4.979 4.570 0.001 0.000 0.268 27 c C 1.888 175.790 174.090 -0.312 0.000 1.322 27 c CA 1.344 57.600 56.329 -0.121 0.000 1.737 27 c CB -1.040 41.346 42.510 -0.208 0.000 1.976 27 c HN 0.495 nan 8.230 nan 0.000 0.547 28 Y N -1.537 118.893 120.300 0.217 0.000 2.432 28 Y HA 0.272 4.822 4.550 -0.000 0.000 0.252 28 Y C 1.202 177.272 175.900 0.283 0.000 1.097 28 Y CA -0.426 57.824 58.100 0.251 0.000 1.250 28 Y CB -0.135 38.489 38.460 0.273 0.000 1.245 28 Y HN 0.104 nan 8.280 nan 0.000 0.522 29 c N 1.479 120.333 118.600 0.425 0.000 2.394 29 c HA 0.555 5.125 4.570 0.001 0.000 0.362 29 c C 1.710 176.037 174.090 0.395 0.000 1.268 29 c CA 0.406 56.991 56.329 0.426 0.000 1.828 29 c CB -0.173 42.598 42.510 0.435 0.000 2.442 29 c HN 0.934 nan 8.230 nan 0.000 0.549 30 G N 2.291 111.334 108.800 0.405 0.000 2.320 30 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 30 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 30 G C -0.386 174.852 174.900 0.564 0.000 1.033 30 G CA 0.384 45.739 45.100 0.425 0.000 0.620 30 G HN 0.650 nan 8.290 nan 0.000 0.517 31 W N 1.079 122.479 121.300 0.167 0.000 3.036 31 W HA 0.619 5.278 4.660 -0.001 0.000 0.337 31 W C 0.729 177.299 176.519 0.085 0.000 1.055 31 W CA -0.304 57.112 57.345 0.119 0.000 1.248 31 W CB 0.844 30.355 29.460 0.084 0.000 1.335 31 W HN 0.538 nan 8.180 nan 0.000 0.446 32 G N 0.998 109.892 108.800 0.156 0.000 2.418 32 G HA2 0.413 4.374 3.960 0.001 0.000 0.276 32 G HA3 0.413 4.374 3.960 0.001 0.000 0.276 32 G C 0.501 175.412 174.900 0.020 0.000 1.442 32 G CA 0.180 45.334 45.100 0.090 0.000 1.066 32 G HN 0.897 nan 8.290 nan 0.000 0.553 33 G N -1.238 107.554 108.800 -0.013 0.000 4.773 33 G HA2 0.502 4.462 3.960 0.001 0.000 0.269 33 G HA3 0.502 4.462 3.960 0.001 0.000 0.269 33 G C -0.001 174.983 174.900 0.139 0.000 0.992 33 G CA -0.195 44.962 45.100 0.095 0.000 0.775 33 G HN 0.460 nan 8.290 nan 0.000 0.471 34 K N -0.345 120.011 120.400 -0.073 0.000 2.509 34 K HA 0.735 5.055 4.320 0.001 0.000 0.266 34 K C 0.008 176.615 176.600 0.011 0.000 0.987 34 K CA -0.114 56.217 56.287 0.073 0.000 0.868 34 K CB 2.977 35.510 32.500 0.056 0.000 1.421 34 K HN 0.706 nan 8.250 nan 0.000 0.444 35 G N 0.311 109.203 108.800 0.155 0.000 2.612 35 G HA2 -0.164 3.796 3.960 0.001 0.000 0.686 35 G HA3 -0.164 3.796 3.960 0.001 0.000 0.686 35 G C -0.946 174.088 174.900 0.223 0.000 1.274 35 G CA -1.057 44.120 45.100 0.127 0.000 0.849 35 G HN 0.401 nan 8.290 nan 0.000 0.595 36 T N 3.599 118.214 114.554 0.101 0.000 2.761 36 T HA 0.529 4.879 4.350 0.001 0.000 0.296 36 T C -1.896 172.837 174.700 0.054 0.000 0.934 36 T CA -0.292 61.828 62.100 0.034 0.000 1.091 36 T CB 1.192 70.045 68.868 -0.025 0.000 0.896 36 T HN 0.510 nan 8.240 nan 0.000 0.515 37 P HA 0.069 nan 4.420 nan 0.000 0.265 37 P C 0.742 177.973 177.300 -0.115 0.000 1.187 37 P CA -0.285 62.850 63.100 0.059 0.000 0.766 37 P CB 0.610 32.287 31.700 -0.038 0.000 0.820 38 K N 1.577 121.814 120.400 -0.271 0.000 2.228 38 K HA 0.007 4.327 4.320 0.001 0.000 0.202 38 K C 0.638 177.013 176.600 -0.375 0.000 1.051 38 K CA 1.328 57.290 56.287 -0.541 0.000 0.960 38 K CB -0.426 31.253 32.500 -1.368 0.000 0.743 38 K HN 0.696 nan 8.250 nan 0.000 0.458 39 D N -3.324 116.958 120.400 -0.197 0.000 2.792 39 D HA 0.196 4.836 4.640 0.001 0.000 0.335 39 D C 0.455 176.772 176.300 0.028 0.000 1.353 39 D CA -0.039 53.936 54.000 -0.042 0.000 0.839 39 D CB 0.079 40.909 40.800 0.049 0.000 1.396 39 D HN -0.172 nan 8.370 nan 0.000 0.479 40 A N -0.229 122.631 122.820 0.067 0.000 1.902 40 A HA -0.051 4.269 4.320 0.001 0.000 0.217 40 A C 1.953 179.614 177.584 0.128 0.000 1.181 40 A CA 2.569 54.652 52.037 0.077 0.000 0.623 40 A CB -1.301 17.745 19.000 0.076 0.000 0.818 40 A HN 0.614 nan 8.150 nan 0.000 0.443 41 T N -0.090 114.565 114.554 0.168 0.000 2.684 41 T HA -0.173 4.178 4.350 0.001 0.000 0.267 41 T C 1.730 176.586 174.700 0.260 0.000 1.036 41 T CA 1.784 64.014 62.100 0.217 0.000 1.148 41 T CB -0.421 68.458 68.868 0.018 0.000 0.863 41 T HN 0.551 nan 8.240 nan 0.000 0.436 42 D N 0.612 121.163 120.400 0.251 0.000 2.178 42 D HA -0.044 4.596 4.640 0.001 0.000 0.201 42 D C 2.345 178.789 176.300 0.241 0.000 0.980 42 D CA 0.883 55.059 54.000 0.293 0.000 0.842 42 D CB -0.070 40.838 40.800 0.180 0.000 0.948 42 D HN 0.279 nan 8.370 nan 0.000 0.472 43 R N -0.535 120.046 120.500 0.134 0.000 2.115 43 R HA -0.058 4.282 4.340 0.001 0.000 0.230 43 R C 2.546 178.920 176.300 0.124 0.000 1.111 43 R CA 0.979 57.130 56.100 0.085 0.000 0.976 43 R CB -0.465 29.838 30.300 0.005 0.000 0.870 43 R HN 0.303 nan 8.270 nan 0.000 0.445 44 c N -0.161 118.512 118.600 0.123 0.000 2.413 44 c HA -0.165 4.405 4.570 0.001 0.000 0.276 44 c C 2.894 177.015 174.090 0.052 0.000 1.248 44 c CA 0.307 56.648 56.329 0.021 0.000 1.742 44 c CB -0.899 41.567 42.510 -0.073 0.000 2.017 44 c HN 0.608 nan 8.230 nan 0.000 0.481 45 c N -0.190 118.551 118.600 0.235 0.000 2.440 45 c HA -0.082 4.488 4.570 0.001 0.000 0.278 45 c C 2.419 176.631 174.090 0.202 0.000 1.295 45 c CA 0.735 57.238 56.329 0.290 0.000 1.738 45 c CB -1.644 41.134 42.510 0.447 0.000 1.987 45 c HN 0.671 nan 8.230 nan 0.000 0.492 46 F N 1.842 121.780 119.950 -0.021 0.000 2.069 46 F HA -0.183 4.344 4.527 0.001 0.000 0.298 46 F C 2.244 177.931 175.800 -0.188 0.000 1.113 46 F CA 1.983 59.793 58.000 -0.317 0.000 1.214 46 F CB -0.479 38.168 39.000 -0.588 0.000 0.978 46 F HN 0.029 nan 8.300 nan 0.000 0.474 47 V N 0.291 120.197 119.914 -0.014 0.000 2.407 47 V HA -0.325 3.795 4.120 0.001 0.000 0.248 47 V C 2.537 178.522 176.094 -0.183 0.000 1.055 47 V CA 2.277 64.519 62.300 -0.098 0.000 1.049 47 V CB -1.080 30.744 31.823 0.000 0.000 0.662 47 V HN 0.545 nan 8.190 nan 0.000 0.455 48 H N 0.106 119.016 119.070 -0.266 0.000 2.353 48 H HA -0.171 4.386 4.556 0.001 0.000 0.300 48 H C 2.069 177.111 175.328 -0.477 0.000 1.090 48 H CA 1.856 57.663 56.048 -0.402 0.000 1.327 48 H CB 0.151 29.678 29.762 -0.392 0.000 1.383 48 H HN 0.413 nan 8.280 nan 0.000 0.508 49 D N 0.119 120.307 120.400 -0.353 0.000 2.117 49 D HA -0.132 4.509 4.640 0.001 0.000 0.197 49 D C 2.527 178.626 176.300 -0.336 0.000 0.987 49 D CA 1.076 54.879 54.000 -0.327 0.000 0.829 49 D CB -0.744 39.953 40.800 -0.171 0.000 0.961 49 D HN 0.373 nan 8.370 nan 0.000 0.460 50 c N 0.273 118.618 118.600 -0.426 0.000 2.429 50 c HA -0.142 4.429 4.570 0.001 0.000 0.277 50 c C 3.035 176.991 174.090 -0.223 0.000 1.262 50 c CA 0.087 56.212 56.329 -0.339 0.000 1.733 50 c CB -1.019 41.264 42.510 -0.378 0.000 2.010 50 c HN 0.484 nan 8.230 nan 0.000 0.483 51 c N -0.138 118.311 118.600 -0.251 0.000 2.432 51 c HA -0.125 4.445 4.570 0.001 0.000 0.277 51 c C 2.685 176.724 174.090 -0.085 0.000 1.249 51 c CA 0.992 57.210 56.329 -0.186 0.000 1.725 51 c CB -1.465 40.904 42.510 -0.236 0.000 2.028 51 c HN 0.647 nan 8.230 nan 0.000 0.477 52 Y N 1.167 121.262 120.300 -0.342 0.000 2.224 52 Y HA 0.036 4.586 4.550 -0.001 0.000 0.289 52 Y C 2.728 178.509 175.900 -0.198 0.000 1.146 52 Y CA 1.276 59.204 58.100 -0.287 0.000 1.182 52 Y CB -1.591 36.669 38.460 -0.333 0.000 0.983 52 Y HN 0.436 nan 8.280 nan 0.000 0.524 53 G N -0.358 108.425 108.800 -0.029 0.000 2.470 53 G HA2 -0.291 3.669 3.960 0.001 0.000 0.220 53 G HA3 -0.291 3.669 3.960 0.001 0.000 0.220 53 G C 1.546 176.409 174.900 -0.061 0.000 1.121 53 G CA 0.747 45.811 45.100 -0.060 0.000 0.766 53 G HN 0.447 nan 8.290 nan 0.000 0.553 54 N N 0.053 118.715 118.700 -0.064 0.000 2.461 54 N HA 0.057 4.797 4.740 0.001 0.000 0.188 54 N C 0.389 175.866 175.510 -0.056 0.000 1.134 54 N CA -0.029 52.986 53.050 -0.059 0.000 0.878 54 N CB -0.036 38.413 38.487 -0.063 0.000 0.972 54 N HN 0.234 nan 8.380 nan 0.000 0.456 55 L N 2.346 123.531 121.223 -0.062 0.000 2.784 55 L HA 0.438 4.778 4.340 0.001 0.000 0.241 55 L C -2.272 174.549 176.870 -0.081 0.000 1.352 55 L CA -1.591 53.205 54.840 -0.075 0.000 0.911 55 L CB 0.942 42.942 42.059 -0.099 0.000 1.227 55 L HN -0.077 nan 8.230 nan 0.000 0.501 68 P HA -0.076 nan 4.420 nan 0.000 0.222 68 P C 1.250 178.421 177.300 -0.215 0.000 1.147 68 P CA 0.988 63.812 63.100 -0.460 0.000 0.790 68 P CB 0.562 31.446 31.700 -1.360 0.000 0.780 69 K N 0.213 120.537 120.400 -0.126 0.000 2.097 69 K HA -0.029 4.291 4.320 0.001 0.000 0.205 69 K C 2.073 178.684 176.600 0.019 0.000 1.050 69 K CA 1.851 58.142 56.287 0.006 0.000 0.938 69 K CB -1.049 31.464 32.500 0.022 0.000 0.718 69 K HN 0.328 nan 8.250 nan 0.000 0.442 70 S N -0.792 114.900 115.700 -0.014 0.000 2.539 70 S HA 0.076 4.546 4.470 0.001 0.000 0.226 70 S C 0.467 175.058 174.600 -0.015 0.000 1.054 70 S CA -0.431 57.765 58.200 -0.006 0.000 0.910 70 S CB 0.092 63.288 63.200 -0.007 0.000 0.818 70 S HN 0.068 nan 8.310 nan 0.000 0.490 71 D N 2.603 122.989 120.400 -0.022 0.000 2.383 71 D HA 0.229 4.869 4.640 0.001 0.000 0.252 71 D C -0.282 176.015 176.300 -0.005 0.000 1.166 71 D CA 0.086 54.081 54.000 -0.009 0.000 0.879 71 D CB 0.641 41.436 40.800 -0.009 0.000 1.164 71 D HN 0.261 nan 8.370 nan 0.000 0.462 72 R N 2.938 123.421 120.500 -0.028 0.000 2.404 72 R HA 0.357 4.697 4.340 0.001 0.000 0.291 72 R C -0.518 175.767 176.300 -0.026 0.000 1.025 72 R CA -0.719 55.315 56.100 -0.109 0.000 0.991 72 R CB 1.000 31.247 30.300 -0.090 0.000 1.053 72 R HN 0.474 nan 8.270 nan 0.000 0.479 73 Y N -0.877 119.464 120.300 0.069 0.000 2.630 73 Y HA 0.604 5.156 4.550 0.005 0.000 0.337 73 Y C -0.668 175.306 175.900 0.122 0.000 1.051 73 Y CA -1.509 56.639 58.100 0.080 0.000 1.121 73 Y CB 1.012 39.518 38.460 0.077 0.000 1.299 73 Y HN 0.075 nan 8.280 nan 0.000 0.498 74 K N 1.622 122.229 120.400 0.344 0.000 2.207 74 K HA 0.417 4.737 4.320 0.001 0.000 0.255 74 K C -1.513 175.321 176.600 0.391 0.000 0.941 74 K CA -0.665 55.773 56.287 0.251 0.000 0.825 74 K CB 2.073 34.637 32.500 0.106 0.000 1.119 74 K HN 0.957 nan 8.250 nan 0.000 0.430 75 Y N -1.194 119.213 120.300 0.178 0.000 2.625 75 Y HA 0.614 5.166 4.550 0.003 0.000 0.338 75 Y C -0.813 175.139 175.900 0.086 0.000 1.123 75 Y CA -1.284 56.896 58.100 0.133 0.000 1.046 75 Y CB 1.363 39.922 38.460 0.166 0.000 1.299 75 Y HN 0.540 nan 8.280 nan 0.000 0.464 76 K N 0.802 121.277 120.400 0.124 0.000 2.409 76 K HA 0.723 5.043 4.320 0.001 0.000 0.252 76 K C -1.186 175.499 176.600 0.142 0.000 1.036 76 K CA -1.329 54.971 56.287 0.022 0.000 0.871 76 K CB 2.122 34.632 32.500 0.016 0.000 1.374 76 K HN 0.615 nan 8.250 nan 0.000 0.459 77 R N 0.824 121.371 120.500 0.079 0.000 2.393 77 R HA 0.434 4.775 4.340 0.001 0.000 0.310 77 R C -1.080 175.253 176.300 0.055 0.000 0.968 77 R CA -0.935 55.219 56.100 0.090 0.000 0.867 77 R CB 1.778 32.124 30.300 0.076 0.000 1.124 77 R HN 0.454 nan 8.270 nan 0.000 0.450 78 V N 3.585 123.530 119.914 0.052 0.000 2.325 78 V HA 0.134 4.255 4.120 0.001 0.000 0.280 78 V C -0.161 175.951 176.094 0.030 0.000 1.016 78 V CA -1.001 61.320 62.300 0.034 0.000 0.818 78 V CB 0.879 32.721 31.823 0.031 0.000 1.019 78 V HN 0.833 nan 8.190 nan 0.000 0.434 79 N N 4.522 123.237 118.700 0.025 0.000 2.650 79 N HA -0.221 4.520 4.740 0.001 0.000 0.272 79 N C 1.299 176.825 175.510 0.027 0.000 1.058 79 N CA 1.317 54.380 53.050 0.022 0.000 0.765 79 N CB -0.704 37.794 38.487 0.017 0.000 0.902 79 N HN 1.313 nan 8.380 nan 0.000 0.551 80 G N -1.368 107.452 108.800 0.034 0.000 2.412 80 G HA2 -0.319 3.641 3.960 0.001 0.000 0.252 80 G HA3 -0.319 3.641 3.960 0.001 0.000 0.252 80 G C 0.443 175.371 174.900 0.045 0.000 1.038 80 G CA 0.653 45.776 45.100 0.039 0.000 0.628 80 G HN 1.201 nan 8.290 nan 0.000 0.531 81 A N 0.421 123.265 122.820 0.040 0.000 2.425 81 A HA 0.649 4.970 4.320 0.001 0.000 0.249 81 A C 0.498 178.121 177.584 0.064 0.000 1.084 81 A CA -0.022 52.038 52.037 0.038 0.000 0.781 81 A CB 0.218 19.234 19.000 0.027 0.000 1.019 81 A HN 0.776 nan 8.150 nan 0.000 0.490 82 I N 2.367 122.971 120.570 0.057 0.000 2.371 82 I HA 0.244 4.414 4.170 0.001 0.000 0.290 82 I C -0.577 175.582 176.117 0.070 0.000 1.028 82 I CA -0.149 61.205 61.300 0.091 0.000 1.345 82 I CB 1.293 39.288 38.000 -0.008 0.000 1.407 82 I HN 0.258 nan 8.210 nan 0.000 0.501 83 V N 6.280 126.270 119.914 0.126 0.000 2.376 83 V HA 0.194 4.315 4.120 0.001 0.000 0.287 83 V C -0.121 176.051 176.094 0.130 0.000 1.015 83 V CA -0.708 61.646 62.300 0.089 0.000 0.834 83 V CB 1.303 33.168 31.823 0.071 0.000 1.001 83 V HN 0.820 nan 8.190 nan 0.000 0.428 84 c N 4.828 123.470 118.600 0.069 0.000 2.648 84 c HA 0.257 4.828 4.570 0.001 0.000 0.415 84 c C 0.973 175.110 174.090 0.078 0.000 1.366 84 c CA -0.396 55.978 56.329 0.074 0.000 1.756 84 c CB -0.972 41.513 42.510 -0.043 0.000 2.549 84 c HN 0.815 nan 8.230 nan 0.000 0.597 85 E N 1.454 121.723 120.200 0.116 0.000 2.283 85 E HA 0.272 4.622 4.350 0.001 0.000 0.267 85 E C -0.040 176.600 176.600 0.067 0.000 1.045 85 E CA -0.558 55.891 56.400 0.081 0.000 0.884 85 E CB 1.089 30.838 29.700 0.083 0.000 1.106 85 E HN 0.562 nan 8.360 nan 0.000 0.408 89 T N -0.896 113.674 114.554 0.026 0.000 2.813 89 T HA 0.403 4.753 4.350 0.001 0.000 0.297 89 T C 1.964 176.667 174.700 0.005 0.000 1.036 89 T CA 1.140 63.248 62.100 0.012 0.000 1.044 89 T CB 1.200 70.073 68.868 0.009 0.000 0.993 89 T HN 1.592 nan 8.240 nan 0.000 0.535 90 S N -0.058 115.639 115.700 -0.006 0.000 2.382 90 S HA -0.148 4.322 4.470 0.001 0.000 0.228 90 S C 2.207 176.793 174.600 -0.023 0.000 1.027 90 S CA 1.040 59.231 58.200 -0.015 0.000 0.991 90 S CB -1.386 61.802 63.200 -0.019 0.000 0.823 90 S HN 0.813 nan 8.310 nan 0.000 0.469 91 c N 2.014 120.601 118.600 -0.023 0.000 2.413 91 c HA -0.027 4.543 4.570 0.001 0.000 0.276 91 c C 2.892 176.969 174.090 -0.023 0.000 1.236 91 c CA 1.122 57.430 56.329 -0.035 0.000 1.735 91 c CB -1.381 41.106 42.510 -0.038 0.000 2.031 91 c HN 0.685 nan 8.230 nan 0.000 0.474 92 E N 0.787 120.995 120.200 0.014 0.000 2.077 92 E HA -0.176 4.174 4.350 0.001 0.000 0.193 92 E C 1.862 178.469 176.600 0.012 0.000 0.989 92 E CA 1.171 57.612 56.400 0.069 0.000 0.800 92 E CB -0.186 29.580 29.700 0.110 0.000 0.746 92 E HN 0.604 nan 8.360 nan 0.000 0.452 93 N N 0.775 119.466 118.700 -0.014 0.000 2.120 93 N HA -0.136 4.605 4.740 0.001 0.000 0.188 93 N C 1.710 177.159 175.510 -0.101 0.000 1.024 93 N CA 1.103 54.121 53.050 -0.052 0.000 0.852 93 N CB -0.209 38.259 38.487 -0.031 0.000 1.003 93 N HN 0.139 nan 8.380 nan 0.000 0.424 94 R N 0.400 120.851 120.500 -0.082 0.000 2.073 94 R HA 0.130 4.470 4.340 0.001 0.000 0.229 94 R C 2.308 178.538 176.300 -0.116 0.000 1.120 94 R CA 0.656 56.701 56.100 -0.091 0.000 0.967 94 R CB -0.284 29.974 30.300 -0.070 0.000 0.862 94 R HN 0.212 nan 8.270 nan 0.000 0.436 95 I N 0.184 120.681 120.570 -0.121 0.000 2.163 95 I HA -0.389 3.782 4.170 0.001 0.000 0.243 95 I C 2.735 178.682 176.117 -0.284 0.000 1.085 95 I CA 1.085 62.312 61.300 -0.123 0.000 1.347 95 I CB -0.425 37.539 38.000 -0.061 0.000 1.044 95 I HN 0.325 nan 8.210 nan 0.000 0.408 96 c N 1.229 119.484 118.600 -0.575 0.000 2.413 96 c HA -0.178 4.393 4.570 0.001 0.000 0.276 96 c C 2.858 176.660 174.090 -0.480 0.000 1.248 96 c CA 1.279 57.015 56.329 -0.988 0.000 1.742 96 c CB -0.990 40.988 42.510 -0.886 0.000 2.017 96 c HN 0.453 nan 8.230 nan 0.000 0.481 97 E N -0.166 119.864 120.200 -0.284 0.000 2.110 97 E HA -0.169 4.182 4.350 0.001 0.000 0.193 97 E C 2.279 178.780 176.600 -0.165 0.000 0.988 97 E CA 1.567 57.855 56.400 -0.188 0.000 0.804 97 E CB -0.722 28.900 29.700 -0.130 0.000 0.745 97 E HN 0.770 nan 8.360 nan 0.000 0.458 98 c N 1.284 119.798 118.600 -0.144 0.000 2.432 98 c HA -0.133 4.438 4.570 0.001 0.000 0.277 98 c C 2.303 176.328 174.090 -0.107 0.000 1.249 98 c CA 0.710 56.970 56.329 -0.115 0.000 1.725 98 c CB -0.792 41.663 42.510 -0.091 0.000 2.028 98 c HN 0.392 nan 8.230 nan 0.000 0.477 99 D N 0.538 120.838 120.400 -0.168 0.000 2.097 99 D HA -0.121 4.519 4.640 0.001 0.000 0.197 99 D C 2.138 178.355 176.300 -0.138 0.000 0.984 99 D CA 1.059 54.904 54.000 -0.258 0.000 0.826 99 D CB -0.507 40.201 40.800 -0.154 0.000 0.973 99 D HN 0.528 nan 8.370 nan 0.000 0.460 100 K N 0.773 121.058 120.400 -0.190 0.000 2.044 100 K HA -0.188 4.132 4.320 0.001 0.000 0.210 100 K C 1.998 178.512 176.600 -0.144 0.000 1.049 100 K CA 1.636 57.819 56.287 -0.172 0.000 0.927 100 K CB -0.134 32.254 32.500 -0.188 0.000 0.713 100 K HN 0.048 nan 8.250 nan 0.000 0.443 101 A N 0.947 123.679 122.820 -0.148 0.000 1.877 101 A HA -0.108 4.212 4.320 0.001 0.000 0.216 101 A C 2.367 179.823 177.584 -0.213 0.000 1.186 101 A CA 1.999 53.948 52.037 -0.146 0.000 0.620 101 A CB -0.906 18.019 19.000 -0.125 0.000 0.822 101 A HN 0.541 nan 8.150 nan 0.000 0.443 102 A N -0.210 122.444 122.820 -0.276 0.000 1.902 102 A HA 0.166 4.486 4.320 0.001 0.000 0.217 102 A C 2.511 179.678 177.584 -0.694 0.000 1.181 102 A CA 2.113 53.821 52.037 -0.548 0.000 0.623 102 A CB -1.019 17.577 19.000 -0.673 0.000 0.818 102 A HN 1.064 nan 8.150 nan 0.000 0.443 103 A N -0.021 122.615 122.820 -0.307 0.000 1.902 103 A HA -0.089 4.231 4.320 0.001 0.000 0.217 103 A C 2.120 179.623 177.584 -0.135 0.000 1.181 103 A CA 1.532 53.462 52.037 -0.179 0.000 0.623 103 A CB -0.623 18.349 19.000 -0.047 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 I N -0.906 119.586 120.570 -0.130 0.000 2.226 104 I HA -0.316 3.854 4.170 0.001 0.000 0.245 104 I C 2.707 178.777 176.117 -0.079 0.000 1.100 104 I CA 1.323 62.575 61.300 -0.081 0.000 1.374 104 I CB -0.461 37.494 38.000 -0.075 0.000 1.057 104 I HN 0.562 nan 8.210 nan 0.000 0.413 105 c N 0.912 119.418 118.600 -0.157 0.000 2.429 105 c HA -0.216 4.354 4.570 0.001 0.000 0.277 105 c C 2.810 176.893 174.090 -0.011 0.000 1.262 105 c CA 0.721 56.975 56.329 -0.124 0.000 1.733 105 c CB -1.091 41.292 42.510 -0.211 0.000 2.010 105 c HN 0.423 nan 8.230 nan 0.000 0.483 106 F N 1.350 121.246 119.950 -0.091 0.000 2.134 106 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 106 F C 2.529 178.312 175.800 -0.029 0.000 1.097 106 F CA 1.847 59.788 58.000 -0.099 0.000 1.264 106 F CB -1.311 37.472 39.000 -0.360 0.000 1.001 106 F HN 0.179 nan 8.300 nan 0.000 0.479 107 R N 0.796 121.380 120.500 0.140 0.000 2.081 107 R HA -0.147 4.194 4.340 0.001 0.000 0.235 107 R C 2.018 178.362 176.300 0.073 0.000 1.131 107 R CA 1.566 57.715 56.100 0.082 0.000 0.960 107 R CB -0.732 29.592 30.300 0.040 0.000 0.856 107 R HN 0.352 nan 8.270 nan 0.000 0.436 108 Q N -0.474 119.362 119.800 0.059 0.000 2.226 108 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 108 Q C 0.500 176.544 176.000 0.074 0.000 0.975 108 Q CA 1.146 56.979 55.803 0.050 0.000 0.866 108 Q CB 0.086 28.841 28.738 0.028 0.000 0.915 108 Q HN 0.433 nan 8.270 nan 0.000 0.440 109 N N -0.294 118.474 118.700 0.114 0.000 2.204 109 N HA 0.128 4.868 4.740 0.001 0.000 0.219 109 N C 1.163 176.775 175.510 0.170 0.000 1.151 109 N CA 0.024 53.156 53.050 0.137 0.000 0.867 109 N CB 0.669 39.249 38.487 0.154 0.000 1.043 109 N HN 0.198 nan 8.380 nan 0.000 0.516 110 L N 0.677 121.989 121.223 0.149 0.000 2.127 110 L HA -0.126 4.215 4.340 0.001 0.000 0.211 110 L C 1.073 178.023 176.870 0.133 0.000 1.089 110 L CA 1.052 55.975 54.840 0.139 0.000 0.757 110 L CB -0.112 41.989 42.059 0.071 0.000 0.899 110 L HN 0.080 nan 8.230 nan 0.000 0.434 111 N N -0.879 117.883 118.700 0.104 0.000 2.521 111 N HA -0.072 4.668 4.740 0.001 0.000 0.188 111 N C 1.345 176.918 175.510 0.106 0.000 1.146 111 N CA 1.218 54.322 53.050 0.089 0.000 0.893 111 N CB -0.066 38.458 38.487 0.062 0.000 0.975 111 N HN 0.427 nan 8.380 nan 0.000 0.451 112 T N -4.788 109.850 114.554 0.140 0.000 3.043 112 T HA 0.091 4.442 4.350 0.001 0.000 0.272 112 T C 0.328 175.151 174.700 0.205 0.000 0.990 112 T CA -0.593 61.593 62.100 0.145 0.000 0.897 112 T CB -0.529 68.410 68.868 0.119 0.000 1.111 112 T HN 0.067 nan 8.240 nan 0.000 0.529 113 Y N 2.881 123.243 120.300 0.104 0.000 2.811 113 Y HA 0.384 4.935 4.550 0.002 0.000 0.334 113 Y C 0.240 176.234 175.900 0.157 0.000 1.247 113 Y CA 0.149 58.326 58.100 0.128 0.000 1.526 113 Y CB 0.399 38.863 38.460 0.007 0.000 1.284 113 Y HN 0.248 nan 8.280 nan 0.000 0.586 114 S N 5.494 121.149 115.700 -0.075 0.000 2.594 114 S HA 0.320 4.791 4.470 0.001 0.000 0.296 114 S C 0.383 174.846 174.600 -0.229 0.000 1.124 114 S CA -0.908 57.239 58.200 -0.088 0.000 1.011 114 S CB 1.077 64.160 63.200 -0.194 0.000 1.016 114 S HN 0.857 nan 8.310 nan 0.000 0.485 115 K N 2.856 123.235 120.400 -0.036 0.000 2.280 115 K HA -0.109 4.211 4.320 0.001 0.000 0.202 115 K C 1.883 178.385 176.600 -0.163 0.000 1.047 115 K CA 1.236 57.521 56.287 -0.004 0.000 0.942 115 K CB -0.070 32.470 32.500 0.067 0.000 0.739 115 K HN 0.719 nan 8.250 nan 0.000 0.457 116 K N -0.074 120.144 120.400 -0.303 0.000 2.360 116 K HA -0.152 4.168 4.320 0.001 0.000 0.201 116 K C 0.769 177.124 176.600 -0.409 0.000 1.046 116 K CA 1.285 57.358 56.287 -0.358 0.000 0.945 116 K CB -0.089 32.142 32.500 -0.448 0.000 0.750 116 K HN 0.108 nan 8.250 nan 0.000 0.464 117 Y N 1.134 121.175 120.300 -0.432 0.000 2.466 117 Y HA 0.296 4.846 4.550 -0.000 0.000 0.272 117 Y C 0.649 176.211 175.900 -0.563 0.000 1.169 117 Y CA -0.522 57.166 58.100 -0.687 0.000 1.285 117 Y CB -0.194 37.436 38.460 -1.383 0.000 1.078 117 Y HN -0.044 nan 8.280 nan 0.000 0.523 118 M N 0.504 119.987 119.600 -0.194 0.000 2.245 118 M HA 0.053 4.534 4.480 0.001 0.000 0.344 118 M C 0.560 176.881 176.300 0.035 0.000 1.170 118 M CA 0.507 55.802 55.300 -0.008 0.000 1.135 118 M CB 0.316 32.945 32.600 0.048 0.000 1.574 118 M HN 0.180 nan 8.290 nan 0.000 0.452 119 L N 1.552 122.812 121.223 0.061 0.000 3.717 119 L HA -0.275 4.066 4.340 0.001 0.000 0.414 119 L C -0.504 176.406 176.870 0.067 0.000 1.228 119 L CA -0.051 54.815 54.840 0.044 0.000 0.918 119 L CB -2.203 39.864 42.059 0.014 0.000 1.865 119 L HN 0.633 nan 8.230 nan 0.000 0.922 120 Y N 3.745 124.018 120.300 -0.045 0.000 2.620 120 Y HA 0.246 4.796 4.550 0.000 0.000 0.330 120 Y C -1.201 174.680 175.900 -0.031 0.000 1.186 120 Y CA -1.807 56.267 58.100 -0.043 0.000 1.467 120 Y CB 0.618 39.039 38.460 -0.065 0.000 1.262 120 Y HN 0.002 nan 8.280 nan 0.000 0.550 121 P HA 0.050 nan 4.420 nan 0.000 0.275 121 P C -0.612 176.567 177.300 -0.201 0.000 1.227 121 P CA -0.241 62.736 63.100 -0.204 0.000 0.781 121 P CB 1.024 32.692 31.700 -0.052 0.000 0.906 125 L N 1.430 122.110 121.223 -0.905 0.000 2.627 125 L HA 0.239 4.579 4.340 0.001 0.000 0.233 125 L C -0.246 176.528 176.870 -0.160 0.000 1.144 125 L CA 0.242 54.688 54.840 -0.657 0.000 0.892 125 L CB -0.160 41.415 42.059 -0.807 0.000 1.039 125 L HN 0.321 nan 8.230 nan 0.000 0.442 126 c N 0.886 119.432 118.600 -0.090 0.000 2.362 126 c HA 0.534 5.104 4.570 0.001 0.000 0.309 126 c C 0.108 174.200 174.090 0.004 0.000 1.110 126 c CA -0.840 55.487 56.329 -0.003 0.000 1.485 126 c CB 0.077 42.583 42.510 -0.007 0.000 1.949 126 c HN 0.082 nan 8.230 nan 0.000 0.419 127 K N 1.523 121.934 120.400 0.019 0.000 2.422 127 K HA 0.847 5.168 4.320 0.001 0.000 0.251 127 K C -0.139 176.493 176.600 0.053 0.000 0.933 127 K CA 0.123 56.432 56.287 0.037 0.000 0.798 127 K CB 1.784 34.303 32.500 0.031 0.000 1.238 127 K HN 1.099 nan 8.250 nan 0.000 0.428 128 G N 1.640 110.479 108.800 0.065 0.000 2.674 128 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 128 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 128 G C -1.055 173.906 174.900 0.101 0.000 1.195 128 G CA -0.657 44.484 45.100 0.069 0.000 0.776 128 G HN 0.675 nan 8.290 nan 0.000 0.654 129 E N 1.365 121.621 120.200 0.094 0.000 2.313 129 E HA 0.633 4.983 4.350 0.001 0.000 0.276 129 E C -0.439 176.234 176.600 0.120 0.000 1.031 129 E CA -0.920 55.553 56.400 0.122 0.000 0.857 129 E CB 1.626 31.382 29.700 0.093 0.000 1.040 129 E HN 0.588 nan 8.360 nan 0.000 0.408 130 L N 3.763 125.095 121.223 0.181 0.000 2.372 130 L HA 0.401 4.741 4.340 0.001 0.000 0.274 130 L C -0.365 176.650 176.870 0.242 0.000 0.988 130 L CA -0.829 54.087 54.840 0.126 0.000 0.833 130 L CB 1.577 43.626 42.059 -0.017 0.000 1.236 130 L HN 0.719 nan 8.230 nan 0.000 0.410 133 c N 0.000 118.691 118.600 0.152 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.385 56.329 0.093 0.000 1.963 133 c CB 0.000 42.462 42.510 -0.080 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568