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 3n4s_1_B DATA FIRST_RESID 70 DATA SEQUENCE NSEVIKDLYE YLCNVRVHKS YEDDSGLWFD ISQGTXXXXX XXXXSIMDYK DATA SEQUENCE LGFVKGQAQV TEVIYAPVLK QRSTEELYSL QSKLPEYLFE TLSFPLSSLN DATA SEQUENCE QFYNKIAKSL N 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 70 N HA 0.000 nan 4.740 nan 0.000 0.220 70 N C 0.000 175.520 175.510 0.016 0.000 1.280 70 N CA 0.000 53.058 53.050 0.014 0.000 0.885 70 N CB 0.000 38.494 38.487 0.012 0.000 1.341 71 S N 0.273 115.984 115.700 0.018 0.000 2.671 71 S HA 0.101 4.571 4.470 0.000 0.000 0.220 71 S C 1.143 175.760 174.600 0.028 0.000 0.951 71 S CA 0.048 58.263 58.200 0.025 0.000 0.932 71 S CB 0.052 63.266 63.200 0.023 0.000 0.777 71 S HN 0.530 nan 8.310 nan 0.000 0.508 72 E N 0.378 120.590 120.200 0.020 0.000 2.166 72 E HA 0.038 4.388 4.350 0.000 0.000 0.192 72 E C 2.076 178.683 176.600 0.012 0.000 0.967 72 E CA 0.424 56.834 56.400 0.016 0.000 0.840 72 E CB -0.221 29.488 29.700 0.015 0.000 0.795 72 E HN 0.334 nan 8.360 nan 0.000 0.470 73 V N 1.443 121.365 119.914 0.014 0.000 2.594 73 V HA -0.185 3.935 4.120 0.000 0.000 0.253 73 V C 2.033 178.132 176.094 0.009 0.000 1.069 73 V CA 1.147 63.455 62.300 0.013 0.000 1.082 73 V CB -0.267 31.567 31.823 0.017 0.000 0.680 73 V HN 0.174 nan 8.190 nan 0.000 0.469 74 I N -0.660 119.922 120.570 0.020 0.000 2.439 74 I HA -0.127 4.043 4.170 0.000 0.000 0.251 74 I C 2.603 178.782 176.117 0.103 0.000 1.139 74 I CA 1.163 62.480 61.300 0.027 0.000 1.438 74 I CB -0.475 37.558 38.000 0.055 0.000 1.085 74 I HN 0.209 nan 8.210 nan 0.000 0.427 75 K N 0.949 121.407 120.400 0.096 0.000 2.057 75 K HA -0.178 4.143 4.320 0.000 0.000 0.206 75 K C 1.505 178.122 176.600 0.028 0.000 1.050 75 K CA 1.452 57.798 56.287 0.097 0.000 0.935 75 K CB -0.191 32.312 32.500 0.006 0.000 0.715 75 K HN 0.363 nan 8.250 nan 0.000 0.439 76 D N 0.890 121.257 120.400 -0.055 0.000 2.219 76 D HA -0.167 4.473 4.640 0.000 0.000 0.205 76 D C 1.889 178.034 176.300 -0.258 0.000 0.970 76 D CA 0.582 54.451 54.000 -0.218 0.000 0.851 76 D CB 0.132 40.809 40.800 -0.206 0.000 0.943 76 D HN 0.097 nan 8.370 nan 0.000 0.488 77 L N 0.184 121.365 121.223 -0.070 0.000 2.044 77 L HA -0.153 4.187 4.340 0.000 0.000 0.205 77 L C 2.066 178.918 176.870 -0.030 0.000 1.075 77 L CA 1.490 56.317 54.840 -0.020 0.000 0.747 77 L CB -0.895 41.113 42.059 -0.085 0.000 0.903 77 L HN -0.082 nan 8.230 nan 0.000 0.435 78 Y N 0.814 121.093 120.300 -0.035 0.000 2.151 78 Y HA -0.285 4.266 4.550 0.001 0.000 0.284 78 Y C 2.604 178.487 175.900 -0.029 0.000 1.166 78 Y CA 2.202 60.280 58.100 -0.036 0.000 1.163 78 Y CB -0.479 37.940 38.460 -0.068 0.000 0.974 78 Y HN 0.369 nan 8.280 nan 0.000 0.511 79 E N -1.421 118.824 120.200 0.074 0.000 2.072 79 E HA -0.228 4.122 4.350 0.000 0.000 0.191 79 E C 1.993 178.622 176.600 0.048 0.000 0.985 79 E CA 1.442 57.840 56.400 -0.002 0.000 0.801 79 E CB -0.445 29.179 29.700 -0.127 0.000 0.750 79 E HN 0.614 nan 8.360 nan 0.000 0.452 80 Y N 0.234 120.570 120.300 0.060 0.000 2.200 80 Y HA -0.178 4.372 4.550 0.001 0.000 0.290 80 Y C 2.414 178.341 175.900 0.045 0.000 1.137 80 Y CA 0.140 58.266 58.100 0.043 0.000 1.163 80 Y CB 0.051 38.524 38.460 0.022 0.000 0.988 80 Y HN 0.068 nan 8.280 nan 0.000 0.518 81 L N -0.936 120.409 121.223 0.204 0.000 2.072 81 L HA -0.139 4.201 4.340 0.000 0.000 0.205 81 L C 1.704 178.656 176.870 0.137 0.000 1.079 81 L CA 1.702 56.618 54.840 0.126 0.000 0.752 81 L CB -0.340 41.750 42.059 0.052 0.000 0.906 81 L HN 0.224 nan 8.230 nan 0.000 0.436 82 C N -0.209 119.188 119.300 0.161 0.000 2.926 82 C HA 0.350 4.810 4.460 0.000 0.000 0.272 82 C C 0.839 175.979 174.990 0.250 0.000 1.249 82 C CA -0.459 58.681 59.018 0.204 0.000 1.691 82 C CB -1.258 26.569 27.740 0.145 0.000 1.983 82 C HN 0.699 nan 8.230 nan 0.000 0.615 83 N N 0.461 119.275 118.700 0.190 0.000 2.738 83 N HA -0.160 4.580 4.740 0.000 0.000 0.249 83 N C -0.860 174.757 175.510 0.178 0.000 1.047 83 N CA 0.933 54.084 53.050 0.169 0.000 0.707 83 N CB -1.012 37.563 38.487 0.147 0.000 0.937 83 N HN 0.454 nan 8.380 nan 0.000 0.545 84 V N -0.075 119.930 119.914 0.152 0.000 2.817 84 V HA 0.486 4.606 4.120 0.000 0.000 0.303 84 V C -0.877 175.248 176.094 0.051 0.000 1.151 84 V CA -0.823 61.556 62.300 0.132 0.000 0.929 84 V CB 1.826 33.774 31.823 0.209 0.000 1.030 84 V HN 0.193 nan 8.190 nan 0.000 0.427 85 R N 4.183 124.702 120.500 0.031 0.000 2.460 85 R HA 0.818 5.159 4.340 0.000 0.000 0.303 85 R C -1.369 174.904 176.300 -0.045 0.000 0.968 85 R CA -0.644 55.450 56.100 -0.012 0.000 0.889 85 R CB 2.213 32.555 30.300 0.069 0.000 1.123 85 R HN 0.496 nan 8.270 nan 0.000 0.455 86 V N 3.884 123.687 119.914 -0.184 0.000 2.487 86 V HA 0.371 4.491 4.120 0.000 0.000 0.298 86 V C -0.411 175.504 176.094 -0.297 0.000 1.028 86 V CA -0.745 61.466 62.300 -0.148 0.000 0.860 86 V CB 1.604 33.323 31.823 -0.172 0.000 0.991 86 V HN 0.738 nan 8.190 nan 0.000 0.427 87 H N 2.503 121.639 119.070 0.109 0.000 2.768 87 H HA 0.403 4.959 4.556 0.000 0.000 0.371 87 H C -0.457 175.021 175.328 0.250 0.000 1.151 87 H CA -0.900 55.224 56.048 0.127 0.000 1.165 87 H CB 2.585 32.366 29.762 0.031 0.000 1.722 87 H HN 0.569 nan 8.280 nan 0.000 0.543 88 K N 1.182 121.774 120.400 0.320 0.000 2.436 88 K HA 0.021 4.341 4.320 0.000 0.000 0.275 88 K C 0.262 176.935 176.600 0.122 0.000 0.999 88 K CA -0.008 56.349 56.287 0.117 0.000 0.980 88 K CB 0.598 33.133 32.500 0.058 0.000 0.919 88 K HN 0.457 nan 8.250 nan 0.000 0.484 89 S N 3.498 119.221 115.700 0.038 0.000 2.498 89 S HA -0.011 4.460 4.470 0.000 0.000 0.281 89 S C 1.125 175.872 174.600 0.245 0.000 1.265 89 S CA -0.324 58.016 58.200 0.234 0.000 1.071 89 S CB 0.043 63.334 63.200 0.151 0.000 0.894 89 S HN 0.595 nan 8.310 nan 0.000 0.491 90 Y N 3.027 123.313 120.300 -0.024 0.000 2.224 90 Y HA -0.070 4.480 4.550 0.000 0.000 0.289 90 Y C 1.964 177.838 175.900 -0.043 0.000 1.146 90 Y CA 1.172 59.253 58.100 -0.032 0.000 1.182 90 Y CB -0.493 37.945 38.460 -0.037 0.000 0.983 90 Y HN 0.787 nan 8.280 nan 0.000 0.524 91 E N 1.277 121.110 120.200 -0.611 0.000 2.318 91 E HA -0.024 4.326 4.350 0.000 0.000 0.193 91 E C -0.137 176.296 176.600 -0.278 0.000 0.998 91 E CA 0.485 56.570 56.400 -0.526 0.000 0.859 91 E CB -0.065 29.180 29.700 -0.757 0.000 0.812 91 E HN 0.518 nan 8.360 nan 0.000 0.492 92 D N 0.795 121.079 120.400 -0.194 0.000 2.268 92 D HA 0.091 4.732 4.640 0.000 0.000 0.249 92 D C -0.494 175.784 176.300 -0.036 0.000 1.008 92 D CA -0.520 53.425 54.000 -0.093 0.000 0.939 92 D CB 1.568 42.357 40.800 -0.019 0.000 1.170 92 D HN 0.051 nan 8.370 nan 0.000 0.468 93 D N -0.536 119.857 120.400 -0.011 0.000 2.516 93 D HA 0.027 4.667 4.640 0.000 0.000 0.241 93 D C 0.917 177.221 176.300 0.006 0.000 1.246 93 D CA -0.059 53.937 54.000 -0.007 0.000 0.808 93 D CB -0.201 40.592 40.800 -0.013 0.000 1.147 93 D HN 0.201 nan 8.370 nan 0.000 0.527 94 S N -0.130 115.589 115.700 0.031 0.000 2.527 94 S HA 0.310 4.780 4.470 0.000 0.000 0.222 94 S C 2.004 176.611 174.600 0.012 0.000 0.985 94 S CA 0.357 58.579 58.200 0.037 0.000 0.921 94 S CB -0.435 62.815 63.200 0.083 0.000 0.772 94 S HN 0.675 nan 8.310 nan 0.000 0.529 95 G N 0.942 109.727 108.800 -0.025 0.000 2.143 95 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 95 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 95 G C 0.389 175.231 174.900 -0.096 0.000 0.991 95 G CA 0.530 45.587 45.100 -0.072 0.000 0.689 95 G HN 0.557 nan 8.290 nan 0.000 0.522 96 L N -2.560 118.603 121.223 -0.099 0.000 2.701 96 L HA 0.414 4.754 4.340 0.000 0.000 0.238 96 L C 0.964 177.696 176.870 -0.230 0.000 1.106 96 L CA -0.342 54.451 54.840 -0.077 0.000 0.898 96 L CB 0.235 42.221 42.059 -0.123 0.000 1.188 96 L HN 0.228 nan 8.230 nan 0.000 0.508 97 W N -0.355 120.788 121.300 -0.262 0.000 2.606 97 W HA 0.555 5.216 4.660 0.002 0.000 0.332 97 W C -0.809 175.391 176.519 -0.533 0.000 1.052 97 W CA -0.370 56.864 57.345 -0.185 0.000 1.223 97 W CB 1.460 30.859 29.460 -0.102 0.000 1.383 97 W HN -0.309 nan 8.180 nan 0.000 0.524 98 F N 1.750 121.958 119.950 0.429 0.000 2.561 98 F HA 0.250 4.776 4.527 -0.002 0.000 0.313 98 F C -0.257 175.690 175.800 0.245 0.000 1.126 98 F CA -1.157 57.019 58.000 0.293 0.000 0.918 98 F CB 1.461 40.610 39.000 0.249 0.000 1.199 98 F HN 0.037 nan 8.300 nan 0.000 0.444 99 D N 3.425 124.028 120.400 0.337 0.000 2.277 99 D HA 0.522 5.162 4.640 0.000 0.000 0.249 99 D C -0.582 175.777 176.300 0.098 0.000 1.134 99 D CA 0.230 54.340 54.000 0.183 0.000 0.863 99 D CB 1.487 42.344 40.800 0.095 0.000 1.143 99 D HN 0.223 nan 8.370 nan 0.000 0.458 100 I N 0.926 121.440 120.570 -0.093 0.000 2.498 100 I HA 0.207 4.377 4.170 0.000 0.000 0.290 100 I C -0.165 175.783 176.117 -0.282 0.000 1.032 100 I CA -0.377 60.772 61.300 -0.252 0.000 1.073 100 I CB 2.158 39.836 38.000 -0.537 0.000 1.251 100 I HN 0.067 nan 8.210 nan 0.000 0.426 101 S N 5.309 120.948 115.700 -0.102 0.000 2.733 101 S HA 0.438 4.908 4.470 0.000 0.000 0.307 101 S C -0.925 173.704 174.600 0.050 0.000 1.127 101 S CA -0.443 57.748 58.200 -0.014 0.000 1.097 101 S CB 0.481 63.697 63.200 0.026 0.000 1.003 101 S HN 0.600 nan 8.310 nan 0.000 0.477 102 Q N 2.720 122.586 119.800 0.110 0.000 2.316 102 Q HA 0.724 5.065 4.340 0.000 0.000 0.264 102 Q C -0.408 175.663 176.000 0.119 0.000 0.987 102 Q CA -0.514 55.388 55.803 0.165 0.000 0.852 102 Q CB 1.598 30.502 28.738 0.277 0.000 1.287 102 Q HN 0.897 nan 8.270 nan 0.000 0.448 103 G N 1.092 109.949 108.800 0.095 0.000 2.368 103 G HA2 0.222 4.182 3.960 0.000 0.000 0.303 103 G HA3 0.222 4.182 3.960 0.000 0.000 0.303 103 G C -1.429 173.509 174.900 0.064 0.000 1.590 103 G CA -0.298 44.842 45.100 0.067 0.000 0.938 103 G HN 0.515 nan 8.290 nan 0.000 0.675 115 I N 2.906 123.508 120.570 0.054 0.000 2.646 115 I HA 0.618 4.788 4.170 0.000 0.000 0.299 115 I C -0.527 175.637 176.117 0.080 0.000 1.036 115 I CA -0.941 60.398 61.300 0.065 0.000 1.074 115 I CB 2.145 40.183 38.000 0.064 0.000 1.258 115 I HN 0.482 nan 8.210 nan 0.000 0.430 116 M N 5.286 124.950 119.600 0.108 0.000 2.142 116 M HA 0.403 4.883 4.480 0.000 0.000 0.299 116 M C -1.352 175.090 176.300 0.236 0.000 0.960 116 M CA -0.279 55.114 55.300 0.155 0.000 0.920 116 M CB 0.977 33.660 32.600 0.137 0.000 1.541 116 M HN 0.323 nan 8.290 nan 0.000 0.429 117 D N 4.723 125.238 120.400 0.191 0.000 2.225 117 D HA 0.604 5.244 4.640 0.000 0.000 0.249 117 D C -1.096 175.365 176.300 0.268 0.000 1.052 117 D CA 0.495 54.580 54.000 0.141 0.000 0.909 117 D CB 1.171 42.015 40.800 0.073 0.000 1.186 117 D HN 0.644 nan 8.370 nan 0.000 0.431 118 Y N -2.117 118.234 120.300 0.085 0.000 2.788 118 Y HA 0.493 5.043 4.550 -0.001 0.000 0.335 118 Y C -1.266 174.684 175.900 0.083 0.000 1.287 118 Y CA -1.266 56.840 58.100 0.010 0.000 1.068 118 Y CB 1.053 39.470 38.460 -0.071 0.000 1.340 118 Y HN -0.007 nan 8.280 nan 0.000 0.449 119 K N 1.385 121.925 120.400 0.234 0.000 2.267 119 K HA 0.766 5.086 4.320 0.000 0.000 0.246 119 K C -1.636 175.223 176.600 0.431 0.000 0.954 119 K CA -0.827 55.648 56.287 0.314 0.000 0.824 119 K CB 2.498 35.178 32.500 0.298 0.000 1.167 119 K HN 0.613 nan 8.250 nan 0.000 0.431 120 L N 1.327 122.812 121.223 0.438 0.000 2.381 120 L HA 0.513 4.854 4.340 0.000 0.000 0.274 120 L C -0.034 176.739 176.870 -0.160 0.000 0.988 120 L CA -0.867 54.064 54.840 0.152 0.000 0.824 120 L CB 2.100 44.257 42.059 0.163 0.000 1.263 120 L HN 0.765 nan 8.230 nan 0.000 0.410 121 G N 2.035 110.311 108.800 -0.874 0.000 2.415 121 G HA2 0.687 4.647 3.960 0.000 0.000 0.327 121 G HA3 0.687 4.647 3.960 0.000 0.000 0.327 121 G C -1.358 172.879 174.900 -1.104 0.000 1.182 121 G CA -0.285 43.816 45.100 -1.665 0.000 0.924 121 G HN 0.298 nan 8.290 nan 0.000 0.470 122 F N 1.613 121.240 119.950 -0.538 0.000 2.402 122 F HA 0.450 4.975 4.527 -0.004 0.000 0.355 122 F C 0.027 175.683 175.800 -0.241 0.000 1.123 122 F CA -0.773 57.059 58.000 -0.280 0.000 1.021 122 F CB 2.498 41.422 39.000 -0.126 0.000 1.160 122 F HN 0.151 nan 8.300 nan 0.000 0.451 123 V N 4.552 124.415 119.914 -0.085 0.000 2.378 123 V HA 0.418 4.538 4.120 0.000 0.000 0.288 123 V C -0.014 176.066 176.094 -0.023 0.000 1.016 123 V CA -0.768 61.490 62.300 -0.069 0.000 0.840 123 V CB 1.476 33.236 31.823 -0.104 0.000 0.994 123 V HN 0.794 nan 8.190 nan 0.000 0.431 124 K N 3.511 123.909 120.400 -0.004 0.000 1.932 124 K HA 0.847 5.168 4.320 0.000 0.000 0.262 124 K C 0.796 177.394 176.600 -0.003 0.000 0.987 124 K CA 0.397 56.685 56.287 0.001 0.000 1.217 124 K CB 1.257 33.763 32.500 0.009 0.000 2.659 124 K HN 0.993 nan 8.250 nan 0.000 0.982 125 G N 0.370 109.169 108.800 -0.000 0.000 2.601 125 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 125 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 125 G C 0.054 174.953 174.900 -0.002 0.000 1.294 125 G CA 0.834 45.934 45.100 -0.001 0.000 0.912 125 G HN 0.931 nan 8.290 nan 0.000 0.574 126 Q N -2.769 117.031 119.800 -0.001 0.000 1.823 126 Q HA -0.307 4.033 4.340 0.000 0.000 0.353 126 Q C 1.881 177.880 176.000 -0.001 0.000 0.724 126 Q CA 3.222 59.024 55.803 -0.002 0.000 0.937 126 Q CB -1.664 27.071 28.738 -0.005 0.000 2.739 126 Q HN 2.523 nan 8.270 nan 0.000 0.718 127 A N 0.929 123.748 122.820 -0.002 0.000 2.302 127 A HA 0.135 4.455 4.320 0.000 0.000 0.219 127 A C 0.456 178.040 177.584 0.000 0.000 1.243 127 A CA 1.105 53.141 52.037 -0.001 0.000 0.856 127 A CB 0.032 19.031 19.000 -0.001 0.000 0.893 127 A HN 0.489 nan 8.150 nan 0.000 0.491 128 Q N -2.059 117.741 119.800 0.000 0.000 2.460 128 Q HA -0.151 4.189 4.340 0.000 0.000 0.248 128 Q C -0.334 175.667 176.000 0.003 0.000 0.847 128 Q CA 1.117 56.921 55.803 0.001 0.000 1.214 128 Q CB -2.605 26.133 28.738 0.001 0.000 1.523 128 Q HN 0.437 nan 8.270 nan 0.000 0.602 129 V N 1.337 121.253 119.914 0.004 0.000 2.459 129 V HA 0.306 4.426 4.120 0.000 0.000 0.295 129 V C 0.669 176.769 176.094 0.011 0.000 1.029 129 V CA -0.316 61.989 62.300 0.009 0.000 0.874 129 V CB 2.071 33.899 31.823 0.009 0.000 0.985 129 V HN 0.102 nan 8.190 nan 0.000 0.438 130 T N 4.846 119.414 114.554 0.024 0.000 2.853 130 T HA 0.140 4.491 4.350 0.000 0.000 0.298 130 T C -0.012 174.698 174.700 0.017 0.000 0.978 130 T CA 0.347 62.471 62.100 0.040 0.000 1.152 130 T CB 0.236 69.159 68.868 0.092 0.000 0.914 130 T HN 0.783 nan 8.240 nan 0.000 0.539 131 E N 2.787 122.966 120.200 -0.034 0.000 2.191 131 E HA 0.480 4.830 4.350 0.000 0.000 0.274 131 E C -1.240 175.206 176.600 -0.256 0.000 0.948 131 E CA -0.764 55.565 56.400 -0.120 0.000 0.802 131 E CB 1.060 30.687 29.700 -0.122 0.000 1.137 131 E HN 0.294 nan 8.360 nan 0.000 0.397 132 V N 5.353 124.996 119.914 -0.452 0.000 2.417 132 V HA 0.346 4.466 4.120 0.000 0.000 0.291 132 V C -0.210 175.342 176.094 -0.902 0.000 1.024 132 V CA -0.666 61.159 62.300 -0.790 0.000 0.861 132 V CB 1.175 32.501 31.823 -0.829 0.000 0.985 132 V HN 0.600 nan 8.190 nan 0.000 0.436 133 I N 4.916 125.065 120.570 -0.701 0.000 2.437 133 I HA 0.406 4.576 4.170 0.000 0.000 0.298 133 I C -0.664 175.295 176.117 -0.264 0.000 0.984 133 I CA -0.406 60.629 61.300 -0.442 0.000 1.214 133 I CB 1.374 39.266 38.000 -0.180 0.000 1.365 133 I HN 0.664 nan 8.210 nan 0.000 0.469 134 Y N 6.112 126.259 120.300 -0.256 0.000 2.341 134 Y HA 0.796 5.345 4.550 -0.001 0.000 0.338 134 Y C -0.756 175.216 175.900 0.119 0.000 0.965 134 Y CA -0.893 57.189 58.100 -0.029 0.000 1.108 134 Y CB 1.419 39.802 38.460 -0.128 0.000 1.180 134 Y HN 0.609 nan 8.280 nan 0.000 0.458 135 A N 8.912 131.547 122.820 -0.308 0.000 2.340 135 A HA 0.577 4.897 4.320 0.000 0.000 0.297 135 A C -3.038 174.320 177.584 -0.375 0.000 1.195 135 A CA -1.936 49.952 52.037 -0.247 0.000 0.769 135 A CB 0.574 19.551 19.000 -0.038 0.000 1.163 135 A HN 0.551 nan 8.150 nan 0.000 0.472 136 P HA 0.228 nan 4.420 nan 0.000 0.268 136 P C -0.455 176.846 177.300 0.002 0.000 1.205 136 P CA 0.149 63.155 63.100 -0.157 0.000 0.771 136 P CB 1.138 32.846 31.700 0.013 0.000 0.858 137 V N 5.208 125.162 119.914 0.067 0.000 2.350 137 V HA 0.205 4.325 4.120 0.000 0.000 0.285 137 V C 1.281 177.432 176.094 0.094 0.000 1.014 137 V CA -0.162 62.182 62.300 0.074 0.000 0.831 137 V CB 1.108 32.977 31.823 0.077 0.000 1.000 137 V HN 0.493 nan 8.190 nan 0.000 0.433 138 L N 4.190 125.470 121.223 0.094 0.000 2.672 138 L HA 0.134 4.474 4.340 0.000 0.000 0.236 138 L C 2.453 179.376 176.870 0.089 0.000 1.092 138 L CA 0.085 54.993 54.840 0.114 0.000 0.887 138 L CB -0.021 42.126 42.059 0.146 0.000 1.168 138 L HN 0.724 nan 8.230 nan 0.000 0.502 139 K N 0.456 120.897 120.400 0.068 0.000 2.063 139 K HA -0.265 4.055 4.320 0.000 0.000 0.208 139 K C 1.686 178.316 176.600 0.050 0.000 1.048 139 K CA 1.591 57.910 56.287 0.054 0.000 0.928 139 K CB -0.197 32.329 32.500 0.044 0.000 0.713 139 K HN 0.094 nan 8.250 nan 0.000 0.442 140 Q N 1.189 121.018 119.800 0.048 0.000 2.557 140 Q HA 0.017 4.357 4.340 0.000 0.000 0.217 140 Q C -0.439 175.590 176.000 0.048 0.000 0.978 140 Q CA 0.353 56.179 55.803 0.038 0.000 0.950 140 Q CB 0.114 28.868 28.738 0.027 0.000 0.991 140 Q HN 0.155 nan 8.270 nan 0.000 0.533 141 R N 0.307 120.843 120.500 0.061 0.000 2.294 141 R HA 0.281 4.621 4.340 0.000 0.000 0.319 141 R C 0.091 176.428 176.300 0.063 0.000 0.984 141 R CA -0.194 55.949 56.100 0.071 0.000 0.861 141 R CB 0.998 31.357 30.300 0.098 0.000 1.104 141 R HN 0.256 nan 8.270 nan 0.000 0.451 142 S N 0.689 116.423 115.700 0.057 0.000 2.587 142 S HA -0.045 4.426 4.470 0.000 0.000 0.260 142 S C 1.451 176.087 174.600 0.061 0.000 1.353 142 S CA 0.198 58.428 58.200 0.050 0.000 0.995 142 S CB 0.430 63.656 63.200 0.044 0.000 0.912 142 S HN 0.651 nan 8.310 nan 0.000 0.568 143 T N -1.076 113.506 114.554 0.048 0.000 2.833 143 T HA -0.104 4.246 4.350 0.000 0.000 0.269 143 T C 1.300 176.050 174.700 0.083 0.000 1.054 143 T CA 1.492 63.623 62.100 0.052 0.000 1.135 143 T CB -0.681 68.196 68.868 0.015 0.000 0.869 143 T HN 0.753 nan 8.240 nan 0.000 0.466 144 E N 1.338 121.582 120.200 0.073 0.000 2.076 144 E HA -0.018 4.332 4.350 0.000 0.000 0.190 144 E C 2.393 179.078 176.600 0.142 0.000 0.979 144 E CA 0.909 57.370 56.400 0.102 0.000 0.807 144 E CB -0.109 29.627 29.700 0.061 0.000 0.761 144 E HN 0.633 nan 8.360 nan 0.000 0.454 145 E N 0.592 120.856 120.200 0.108 0.000 2.031 145 E HA -0.203 4.148 4.350 0.000 0.000 0.193 145 E C 1.948 178.627 176.600 0.131 0.000 0.994 145 E CA 0.727 57.190 56.400 0.106 0.000 0.800 145 E CB -0.070 29.683 29.700 0.088 0.000 0.752 145 E HN 0.058 nan 8.360 nan 0.000 0.447 146 L N 0.273 121.581 121.223 0.141 0.000 2.012 146 L HA -0.222 4.119 4.340 0.000 0.000 0.210 146 L C 2.227 179.187 176.870 0.151 0.000 1.073 146 L CA 1.742 56.677 54.840 0.157 0.000 0.748 146 L CB -0.831 41.307 42.059 0.131 0.000 0.891 146 L HN 0.216 nan 8.230 nan 0.000 0.431 147 Y N -0.999 119.319 120.300 0.030 0.000 2.224 147 Y HA -0.234 4.316 4.550 0.000 0.000 0.289 147 Y C 2.918 178.831 175.900 0.023 0.000 1.146 147 Y CA 1.765 59.870 58.100 0.008 0.000 1.182 147 Y CB -0.339 38.123 38.460 0.003 0.000 0.983 147 Y HN 0.255 nan 8.280 nan 0.000 0.524 148 S N -0.457 115.284 115.700 0.067 0.000 2.383 148 S HA -0.131 4.339 4.470 0.000 0.000 0.227 148 S C 1.986 176.578 174.600 -0.013 0.000 1.026 148 S CA 1.422 59.622 58.200 0.001 0.000 0.981 148 S CB -0.463 62.777 63.200 0.065 0.000 0.818 148 S HN 0.519 nan 8.310 nan 0.000 0.472 149 L N 0.805 122.069 121.223 0.068 0.000 2.109 149 L HA -0.047 4.293 4.340 0.000 0.000 0.207 149 L C 2.810 179.809 176.870 0.215 0.000 1.086 149 L CA 1.094 56.028 54.840 0.156 0.000 0.760 149 L CB -0.586 41.631 42.059 0.263 0.000 0.910 149 L HN 0.356 nan 8.230 nan 0.000 0.437 150 Q N -0.365 119.476 119.800 0.068 0.000 2.181 150 Q HA -0.171 4.170 4.340 0.000 0.000 0.205 150 Q C 2.397 178.318 176.000 -0.132 0.000 0.980 150 Q CA 1.725 57.447 55.803 -0.135 0.000 0.862 150 Q CB -0.074 28.485 28.738 -0.298 0.000 0.905 150 Q HN 0.460 nan 8.270 nan 0.000 0.429 151 S N 1.220 116.809 115.700 -0.184 0.000 2.345 151 S HA -0.133 4.337 4.470 0.000 0.000 0.220 151 S C 1.735 176.285 174.600 -0.084 0.000 1.031 151 S CA 1.545 59.641 58.200 -0.174 0.000 0.996 151 S CB -0.080 62.985 63.200 -0.225 0.000 0.882 151 S HN 0.441 nan 8.310 nan 0.000 0.445 152 K N -0.109 120.261 120.400 -0.050 0.000 2.361 152 K HA 0.246 4.566 4.320 0.000 0.000 0.194 152 K C -0.381 176.193 176.600 -0.045 0.000 1.032 152 K CA -0.032 56.229 56.287 -0.043 0.000 1.048 152 K CB 0.035 32.510 32.500 -0.041 0.000 0.842 152 K HN 0.108 nan 8.250 nan 0.000 0.526 153 L N 3.426 124.649 121.223 0.001 0.000 2.307 153 L HA 0.376 4.716 4.340 0.000 0.000 0.282 153 L C -2.272 174.574 176.870 -0.040 0.000 1.051 153 L CA -2.534 52.278 54.840 -0.047 0.000 0.804 153 L CB 1.036 43.050 42.059 -0.075 0.000 1.197 153 L HN 0.045 nan 8.230 nan 0.000 0.431 154 P HA 0.009 nan 4.420 nan 0.000 0.269 154 P C 0.417 177.555 177.300 -0.269 0.000 1.215 154 P CA -0.261 62.639 63.100 -0.334 0.000 0.780 154 P CB 0.879 32.159 31.700 -0.700 0.000 0.898 155 E N 2.215 122.351 120.200 -0.107 0.000 2.070 155 E HA -0.227 4.123 4.350 0.000 0.000 0.197 155 E C 1.739 178.432 176.600 0.156 0.000 1.004 155 E CA 1.841 58.300 56.400 0.099 0.000 0.805 155 E CB -0.562 29.186 29.700 0.080 0.000 0.744 155 E HN 0.649 nan 8.360 nan 0.000 0.451 156 Y N -0.628 119.761 120.300 0.148 0.000 2.483 156 Y HA -0.019 4.533 4.550 0.002 0.000 0.291 156 Y C 2.137 178.106 175.900 0.115 0.000 1.143 156 Y CA 0.392 58.566 58.100 0.124 0.000 1.289 156 Y CB -0.633 37.872 38.460 0.075 0.000 0.983 156 Y HN -0.076 nan 8.280 nan 0.000 0.556 157 L N -0.755 120.414 121.223 -0.090 0.000 2.551 157 L HA -0.030 4.310 4.340 0.000 0.000 0.228 157 L C 0.719 177.508 176.870 -0.134 0.000 1.153 157 L CA 0.717 55.471 54.840 -0.144 0.000 0.851 157 L CB -0.346 41.425 42.059 -0.480 0.000 0.959 157 L HN 0.291 nan 8.230 nan 0.000 0.451 158 F N -0.280 119.766 119.950 0.161 0.000 2.695 158 F HA 0.122 4.649 4.527 0.000 0.000 0.303 158 F C 1.162 177.065 175.800 0.172 0.000 1.091 158 F CA -0.472 57.618 58.000 0.151 0.000 1.300 158 F CB 0.334 39.378 39.000 0.074 0.000 1.071 158 F HN 0.118 nan 8.300 nan 0.000 0.578 159 E N -1.188 119.223 120.200 0.350 0.000 2.299 159 E HA 0.413 4.763 4.350 0.000 0.000 0.265 159 E C -0.705 176.085 176.600 0.317 0.000 0.911 159 E CA -1.022 55.547 56.400 0.280 0.000 0.789 159 E CB 1.195 31.036 29.700 0.235 0.000 1.246 159 E HN -0.217 nan 8.360 nan 0.000 0.427 160 T N 2.068 116.755 114.554 0.223 0.000 2.888 160 T HA 0.252 4.602 4.350 0.000 0.000 0.301 160 T C -0.055 174.774 174.700 0.216 0.000 1.001 160 T CA 0.059 62.286 62.100 0.212 0.000 1.147 160 T CB -0.064 68.876 68.868 0.119 0.000 0.931 160 T HN 0.259 nan 8.240 nan 0.000 0.541 161 L N 1.787 123.163 121.223 0.255 0.000 2.279 161 L HA 0.794 5.134 4.340 0.000 0.000 0.262 161 L C 0.120 176.951 176.870 -0.064 0.000 1.019 161 L CA -0.984 53.932 54.840 0.127 0.000 0.823 161 L CB 2.177 44.326 42.059 0.149 0.000 1.358 161 L HN 0.512 nan 8.230 nan 0.000 0.432 162 S N 0.530 116.165 115.700 -0.110 0.000 2.614 162 S HA 0.825 5.295 4.470 0.000 0.000 0.275 162 S C -1.430 173.072 174.600 -0.164 0.000 1.161 162 S CA -0.449 57.591 58.200 -0.267 0.000 0.969 162 S CB 0.929 64.057 63.200 -0.121 0.000 1.059 162 S HN 0.449 nan 8.310 nan 0.000 0.482 163 F N 1.475 121.326 119.950 -0.165 0.000 2.741 163 F HA 0.741 5.269 4.527 0.002 0.000 0.311 163 F C -3.281 172.450 175.800 -0.115 0.000 1.149 163 F CA -2.263 55.648 58.000 -0.148 0.000 0.930 163 F CB 0.044 38.926 39.000 -0.196 0.000 1.312 163 F HN 0.274 nan 8.300 nan 0.000 0.450 164 P HA 0.154 nan 4.420 nan 0.000 0.271 164 P C 0.852 178.273 177.300 0.202 0.000 1.218 164 P CA -0.317 62.853 63.100 0.117 0.000 0.780 164 P CB 0.963 32.714 31.700 0.084 0.000 0.901 165 L N 3.492 124.796 121.223 0.136 0.000 2.089 165 L HA -0.263 4.077 4.340 0.000 0.000 0.213 165 L C 2.006 178.975 176.870 0.164 0.000 1.079 165 L CA 2.664 57.612 54.840 0.181 0.000 0.758 165 L CB -1.531 40.620 42.059 0.153 0.000 0.891 165 L HN 0.451 nan 8.230 nan 0.000 0.433 166 S N -2.724 113.044 115.700 0.113 0.000 2.474 166 S HA -0.074 4.396 4.470 0.000 0.000 0.235 166 S C 1.659 176.301 174.600 0.069 0.000 0.997 166 S CA 1.058 59.304 58.200 0.077 0.000 0.949 166 S CB -0.540 62.690 63.200 0.050 0.000 0.766 166 S HN 0.508 nan 8.310 nan 0.000 0.517 167 S N 1.065 116.815 115.700 0.083 0.000 2.556 167 S HA 0.307 4.777 4.470 0.000 0.000 0.216 167 S C 1.256 175.827 174.600 -0.048 0.000 0.970 167 S CA -0.027 58.170 58.200 -0.006 0.000 0.912 167 S CB 0.051 63.209 63.200 -0.070 0.000 0.790 167 S HN 0.422 nan 8.310 nan 0.000 0.504 168 L N 3.393 124.688 121.223 0.121 0.000 2.017 168 L HA -0.047 4.293 4.340 0.000 0.000 0.208 168 L C 1.975 178.976 176.870 0.217 0.000 1.073 168 L CA 1.808 56.788 54.840 0.232 0.000 0.745 168 L CB -0.911 41.360 42.059 0.352 0.000 0.894 168 L HN 0.341 nan 8.230 nan 0.000 0.432 169 N N -0.833 117.963 118.700 0.160 0.000 2.104 169 N HA -0.262 4.479 4.740 0.000 0.000 0.190 169 N C 1.799 177.422 175.510 0.187 0.000 1.024 169 N CA 1.745 54.898 53.050 0.171 0.000 0.853 169 N CB -0.065 38.482 38.487 0.100 0.000 1.008 169 N HN 0.626 nan 8.380 nan 0.000 0.424 170 Q N -0.653 119.200 119.800 0.088 0.000 2.124 170 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 170 Q C 1.812 177.809 176.000 -0.005 0.000 0.977 170 Q CA 1.365 57.184 55.803 0.028 0.000 0.850 170 Q CB -0.214 28.512 28.738 -0.021 0.000 0.901 170 Q HN 0.427 nan 8.270 nan 0.000 0.429 171 F N 0.126 119.961 119.950 -0.192 0.000 2.146 171 F HA -0.235 4.294 4.527 0.004 0.000 0.298 171 F C 2.150 177.884 175.800 -0.110 0.000 1.096 171 F CA 1.241 59.069 58.000 -0.287 0.000 1.275 171 F CB -0.402 38.237 39.000 -0.601 0.000 1.008 171 F HN 0.079 nan 8.300 nan 0.000 0.480 172 Y N 1.431 121.717 120.300 -0.023 0.000 2.207 172 Y HA -0.287 4.263 4.550 -0.000 0.000 0.287 172 Y C 2.163 178.001 175.900 -0.103 0.000 1.156 172 Y CA 2.198 60.280 58.100 -0.030 0.000 1.182 172 Y CB -0.877 37.648 38.460 0.109 0.000 0.979 172 Y HN 0.053 nan 8.280 nan 0.000 0.521 173 N N 0.680 119.290 118.700 -0.150 0.000 2.120 173 N HA -0.152 4.588 4.740 0.000 0.000 0.188 173 N C 1.660 177.003 175.510 -0.278 0.000 1.024 173 N CA 1.698 54.616 53.050 -0.221 0.000 0.852 173 N CB -0.320 38.147 38.487 -0.033 0.000 1.003 173 N HN 0.459 nan 8.380 nan 0.000 0.424 174 K N 0.756 120.991 120.400 -0.275 0.000 2.044 174 K HA -0.060 4.260 4.320 0.000 0.000 0.210 174 K C 2.090 178.481 176.600 -0.349 0.000 1.049 174 K CA 1.047 57.168 56.287 -0.278 0.000 0.927 174 K CB -0.219 32.111 32.500 -0.283 0.000 0.713 174 K HN 0.181 nan 8.250 nan 0.000 0.443 175 I N 0.906 121.175 120.570 -0.501 0.000 2.286 175 I HA -0.266 3.904 4.170 0.000 0.000 0.248 175 I C 2.559 178.477 176.117 -0.332 0.000 1.115 175 I CA 1.015 62.047 61.300 -0.446 0.000 1.392 175 I CB -0.482 37.223 38.000 -0.491 0.000 1.065 175 I HN 0.175 nan 8.210 nan 0.000 0.418 176 A N 1.217 123.784 122.820 -0.422 0.000 1.877 176 A HA -0.227 4.093 4.320 0.000 0.000 0.216 176 A C 2.335 179.794 177.584 -0.208 0.000 1.186 176 A CA 1.739 53.567 52.037 -0.348 0.000 0.620 176 A CB -0.458 18.241 19.000 -0.502 0.000 0.822 176 A HN 0.317 nan 8.150 nan 0.000 0.443 177 K N -0.087 120.196 120.400 -0.195 0.000 2.026 177 K HA -0.080 4.240 4.320 0.000 0.000 0.208 177 K C 2.346 178.876 176.600 -0.117 0.000 1.048 177 K CA 1.530 57.739 56.287 -0.129 0.000 0.929 177 K CB -0.267 32.166 32.500 -0.113 0.000 0.713 177 K HN 0.398 nan 8.250 nan 0.000 0.439 178 S N 1.399 117.012 115.700 -0.146 0.000 2.383 178 S HA -0.109 4.361 4.470 0.000 0.000 0.229 178 S C 1.848 176.387 174.600 -0.101 0.000 1.030 178 S CA 1.137 59.258 58.200 -0.131 0.000 1.002 178 S CB -0.210 62.883 63.200 -0.179 0.000 0.829 178 S HN 0.206 nan 8.310 nan 0.000 0.467 179 L N 0.418 121.579 121.223 -0.102 0.000 2.270 179 L HA 0.062 4.402 4.340 0.000 0.000 0.210 179 L C 0.905 177.748 176.870 -0.045 0.000 1.104 179 L CA 0.186 54.988 54.840 -0.064 0.000 0.804 179 L CB -0.484 41.542 42.059 -0.056 0.000 0.937 179 L HN 0.208 nan 8.230 nan 0.000 0.450 180 N N 0.000 118.668 118.700 -0.054 0.000 1.763 180 N HA 0.000 4.740 4.740 0.000 0.000 0.220 180 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 180 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 180 N HN 0.000 nan 8.380 nan 0.000 0.667