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 1x1x_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQVINTFDGV ADYLQTYHKL PDNYITKSEA QALGWVASKG NLADVAPGKS DATA SEQUENCE IGGDIFSNRE GKLPGKSGRT WREADINYTS GFRNSDRILY SSDWLIYKTT DATA SEQUENCE DHYQTFTKIR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.056 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 2 Q N 0.079 119.842 119.800 -0.062 0.000 2.274 2 Q HA 0.602 4.942 4.340 0.000 0.000 0.256 2 Q C -1.108 174.835 176.000 -0.095 0.000 0.927 2 Q CA -0.416 55.347 55.803 -0.067 0.000 0.939 2 Q CB 1.859 30.561 28.738 -0.060 0.000 1.201 2 Q HN 0.527 nan 8.270 nan 0.000 0.426 3 V N 4.065 123.923 119.914 -0.093 0.000 2.808 3 V HA 0.496 4.616 4.120 0.000 0.000 0.308 3 V C -0.950 175.085 176.094 -0.098 0.000 1.099 3 V CA -0.760 61.466 62.300 -0.123 0.000 0.920 3 V CB 2.243 33.993 31.823 -0.122 0.000 1.014 3 V HN 0.650 nan 8.190 nan 0.000 0.425 4 I N 4.194 124.693 120.570 -0.118 0.000 2.531 4 I HA 0.369 4.539 4.170 0.000 0.000 0.283 4 I C 0.155 176.254 176.117 -0.032 0.000 1.083 4 I CA -0.040 61.226 61.300 -0.056 0.000 1.071 4 I CB 1.503 39.466 38.000 -0.062 0.000 1.210 4 I HN 0.970 nan 8.210 nan 0.000 0.450 5 N N 2.129 120.812 118.700 -0.029 0.000 2.240 5 N HA 0.048 4.788 4.740 0.000 0.000 0.240 5 N C 0.091 175.573 175.510 -0.047 0.000 1.277 5 N CA -0.402 52.645 53.050 -0.005 0.000 0.873 5 N CB 0.881 39.316 38.487 -0.085 0.000 1.222 5 N HN 0.498 nan 8.380 nan 0.000 0.507 6 T N -2.966 111.566 114.554 -0.037 0.000 2.902 6 T HA 0.316 4.666 4.350 0.000 0.000 0.280 6 T C 0.756 175.435 174.700 -0.036 0.000 0.992 6 T CA -0.625 61.429 62.100 -0.078 0.000 1.015 6 T CB 0.753 69.626 68.868 0.009 0.000 1.044 6 T HN -0.051 nan 8.240 nan 0.000 0.520 7 F N 0.777 120.770 119.950 0.072 0.000 2.069 7 F HA -0.047 4.480 4.527 0.000 0.000 0.298 7 F C 2.428 178.272 175.800 0.072 0.000 1.113 7 F CA 1.595 59.639 58.000 0.073 0.000 1.214 7 F CB -0.607 38.429 39.000 0.059 0.000 0.978 7 F HN 0.601 nan 8.300 nan 0.000 0.474 8 D N -0.367 120.189 120.400 0.259 0.000 2.097 8 D HA -0.099 4.541 4.640 0.000 0.000 0.197 8 D C 2.532 178.916 176.300 0.140 0.000 0.984 8 D CA 1.484 55.583 54.000 0.166 0.000 0.826 8 D CB -0.946 39.929 40.800 0.124 0.000 0.973 8 D HN 0.349 nan 8.370 nan 0.000 0.460 9 G N 1.028 109.904 108.800 0.126 0.000 2.446 9 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 9 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 9 G C 1.857 176.854 174.900 0.162 0.000 1.168 9 G CA 0.824 46.000 45.100 0.127 0.000 0.771 9 G HN 0.235 nan 8.290 nan 0.000 0.551 10 V N 1.172 121.170 119.914 0.140 0.000 2.591 10 V HA 0.032 4.152 4.120 0.000 0.000 0.249 10 V C 3.219 179.398 176.094 0.141 0.000 1.053 10 V CA 1.663 64.041 62.300 0.130 0.000 1.068 10 V CB -0.444 31.427 31.823 0.081 0.000 0.689 10 V HN 0.484 nan 8.190 nan 0.000 0.462 11 A N 0.112 123.026 122.820 0.155 0.000 1.873 11 A HA -0.223 4.097 4.320 0.000 0.000 0.215 11 A C 1.996 179.648 177.584 0.113 0.000 1.186 11 A CA 1.929 54.053 52.037 0.146 0.000 0.616 11 A CB -0.576 18.520 19.000 0.161 0.000 0.823 11 A HN 0.506 nan 8.150 nan 0.000 0.442 12 D N -1.698 118.769 120.400 0.111 0.000 2.144 12 D HA -0.149 4.491 4.640 0.000 0.000 0.199 12 D C 1.657 177.984 176.300 0.045 0.000 0.984 12 D CA 1.392 55.426 54.000 0.057 0.000 0.834 12 D CB -0.400 40.436 40.800 0.061 0.000 0.955 12 D HN 0.590 nan 8.370 nan 0.000 0.465 13 Y N 1.156 121.481 120.300 0.042 0.000 2.200 13 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 13 Y C 2.257 178.175 175.900 0.031 0.000 1.137 13 Y CA 1.031 59.209 58.100 0.129 0.000 1.163 13 Y CB -0.288 38.273 38.460 0.168 0.000 0.988 13 Y HN -0.103 nan 8.280 nan 0.000 0.518 14 L N -0.321 121.009 121.223 0.180 0.000 2.083 14 L HA -0.255 4.085 4.340 0.000 0.000 0.209 14 L C 2.322 179.085 176.870 -0.179 0.000 1.083 14 L CA 1.548 56.389 54.840 0.003 0.000 0.752 14 L CB -0.379 41.669 42.059 -0.019 0.000 0.899 14 L HN 0.315 nan 8.230 nan 0.000 0.433 15 Q N -1.496 118.240 119.800 -0.106 0.000 2.302 15 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 15 Q C 2.062 177.909 176.000 -0.254 0.000 0.936 15 Q CA 1.346 57.065 55.803 -0.140 0.000 0.886 15 Q CB 0.283 28.996 28.738 -0.041 0.000 0.986 15 Q HN 0.449 nan 8.270 nan 0.000 0.487 16 T N -0.261 114.047 114.554 -0.409 0.000 2.851 16 T HA -0.062 4.288 4.350 0.000 0.000 0.262 16 T C 0.702 174.811 174.700 -0.986 0.000 1.043 16 T CA 1.031 62.676 62.100 -0.757 0.000 1.140 16 T CB -0.042 68.195 68.868 -1.051 0.000 0.872 16 T HN 0.266 nan 8.240 nan 0.000 0.446 17 Y N -0.366 119.656 120.300 -0.463 0.000 2.481 17 Y HA 0.367 4.917 4.550 0.000 0.000 0.247 17 Y C 0.489 176.197 175.900 -0.319 0.000 1.151 17 Y CA -1.137 56.679 58.100 -0.473 0.000 1.238 17 Y CB -0.722 37.310 38.460 -0.713 0.000 1.179 17 Y HN 0.362 nan 8.280 nan 0.000 0.524 18 H N 1.421 120.177 119.070 -0.524 0.000 2.604 18 H HA -0.217 4.339 4.556 0.000 0.000 0.321 18 H C -0.189 174.991 175.328 -0.246 0.000 1.132 18 H CA 0.912 56.438 56.048 -0.870 0.000 1.129 18 H CB -1.188 28.090 29.762 -0.807 0.000 1.526 18 H HN 0.514 nan 8.280 nan 0.000 0.415 19 K N -1.118 119.327 120.400 0.075 0.000 2.736 19 K HA 0.400 4.720 4.320 0.000 0.000 0.290 19 K C -1.370 175.369 176.600 0.231 0.000 1.033 19 K CA -1.055 55.366 56.287 0.222 0.000 0.852 19 K CB 1.120 33.762 32.500 0.237 0.000 1.494 19 K HN 0.012 nan 8.250 nan 0.000 0.378 20 L N 1.519 122.802 121.223 0.101 0.000 2.417 20 L HA 0.383 4.723 4.340 0.000 0.000 0.268 20 L C -2.005 174.825 176.870 -0.066 0.000 1.158 20 L CA -1.941 52.871 54.840 -0.047 0.000 0.819 20 L CB 0.647 42.621 42.059 -0.141 0.000 1.112 20 L HN 0.533 nan 8.230 nan 0.000 0.458 21 P HA -0.029 nan 4.420 nan 0.000 0.271 21 P C -0.280 176.956 177.300 -0.107 0.000 1.238 21 P CA -0.154 62.584 63.100 -0.604 0.000 0.794 21 P CB 0.483 31.868 31.700 -0.524 0.000 0.959 22 D N -0.067 120.260 120.400 -0.122 0.000 2.371 22 D HA -0.094 4.546 4.640 0.000 0.000 0.221 22 D C 1.039 177.299 176.300 -0.066 0.000 0.986 22 D CA 0.714 54.688 54.000 -0.043 0.000 0.899 22 D CB -0.525 40.250 40.800 -0.042 0.000 0.902 22 D HN 0.439 nan 8.370 nan 0.000 0.530 23 N N 0.032 118.642 118.700 -0.150 0.000 2.434 23 N HA -0.137 4.603 4.740 0.000 0.000 0.196 23 N C -0.485 174.791 175.510 -0.390 0.000 1.183 23 N CA 0.022 52.914 53.050 -0.264 0.000 0.849 23 N CB -0.182 38.100 38.487 -0.342 0.000 0.992 23 N HN 0.129 nan 8.380 nan 0.000 0.460 24 Y N 1.294 121.549 120.300 -0.075 0.000 2.352 24 Y HA 0.540 5.090 4.550 0.000 0.000 0.339 24 Y C 0.449 176.324 175.900 -0.041 0.000 0.992 24 Y CA -1.188 56.878 58.100 -0.057 0.000 1.100 24 Y CB 1.526 39.963 38.460 -0.038 0.000 1.192 24 Y HN -0.010 nan 8.280 nan 0.000 0.458 25 I N -0.410 120.221 120.570 0.102 0.000 2.686 25 I HA 0.665 4.835 4.170 0.000 0.000 0.295 25 I C -0.103 176.037 176.117 0.038 0.000 1.114 25 I CA -1.114 60.214 61.300 0.047 0.000 1.038 25 I CB 2.217 40.206 38.000 -0.018 0.000 1.238 25 I HN 0.561 nan 8.210 nan 0.000 0.420 26 T N 0.944 115.533 114.554 0.057 0.000 2.748 26 T HA 0.281 4.631 4.350 0.000 0.000 0.304 26 T C 0.813 175.542 174.700 0.048 0.000 1.041 26 T CA -0.315 61.825 62.100 0.065 0.000 1.033 26 T CB 0.981 69.900 68.868 0.084 0.000 0.995 26 T HN 0.824 nan 8.240 nan 0.000 0.536 27 K N 0.441 120.900 120.400 0.099 0.000 2.097 27 K HA -0.093 4.227 4.320 0.000 0.000 0.206 27 K C 2.691 179.440 176.600 0.247 0.000 1.049 27 K CA 1.261 57.679 56.287 0.219 0.000 0.933 27 K CB -0.447 32.253 32.500 0.332 0.000 0.717 27 K HN 0.582 nan 8.250 nan 0.000 0.442 28 S N 1.447 117.243 115.700 0.160 0.000 2.348 28 S HA -0.185 4.285 4.470 0.000 0.000 0.221 28 S C 1.826 176.497 174.600 0.118 0.000 1.033 28 S CA 1.391 59.669 58.200 0.130 0.000 1.010 28 S CB -0.104 63.152 63.200 0.093 0.000 0.891 28 S HN 0.286 nan 8.310 nan 0.000 0.442 29 E N 0.863 121.118 120.200 0.092 0.000 2.110 29 E HA -0.064 4.286 4.350 0.000 0.000 0.193 29 E C 2.377 179.025 176.600 0.079 0.000 0.988 29 E CA 1.007 57.450 56.400 0.071 0.000 0.804 29 E CB -0.316 29.414 29.700 0.050 0.000 0.745 29 E HN 0.635 nan 8.360 nan 0.000 0.458 30 A N 1.251 124.122 122.820 0.086 0.000 1.930 30 A HA -0.233 4.087 4.320 0.000 0.000 0.217 30 A C 2.074 179.826 177.584 0.279 0.000 1.175 30 A CA 1.272 53.364 52.037 0.093 0.000 0.627 30 A CB -0.332 18.594 19.000 -0.124 0.000 0.815 30 A HN 0.155 nan 8.150 nan 0.000 0.443 31 Q N -0.726 119.273 119.800 0.332 0.000 2.046 31 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 31 Q C 2.427 178.516 176.000 0.149 0.000 0.975 31 Q CA 1.285 57.244 55.803 0.260 0.000 0.836 31 Q CB -0.393 28.455 28.738 0.184 0.000 0.896 31 Q HN 0.669 nan 8.270 nan 0.000 0.428 32 A N 0.758 123.648 122.820 0.116 0.000 2.032 32 A HA -0.170 4.150 4.320 0.000 0.000 0.221 32 A C 1.860 179.488 177.584 0.074 0.000 1.165 32 A CA 1.174 53.258 52.037 0.078 0.000 0.645 32 A CB -0.545 18.493 19.000 0.065 0.000 0.807 32 A HN 0.325 nan 8.150 nan 0.000 0.453 33 L N -1.645 119.632 121.223 0.091 0.000 2.591 33 L HA 0.203 4.543 4.340 0.000 0.000 0.228 33 L C 1.541 178.466 176.870 0.092 0.000 1.133 33 L CA 0.550 55.436 54.840 0.076 0.000 0.880 33 L CB -0.005 42.092 42.059 0.063 0.000 1.033 33 L HN 0.602 nan 8.230 nan 0.000 0.450 34 G N -1.292 107.576 108.800 0.113 0.000 2.138 34 G HA2 -0.281 3.680 3.960 0.000 0.000 0.193 34 G HA3 -0.281 3.680 3.960 0.000 0.000 0.193 34 G C -0.281 174.713 174.900 0.156 0.000 0.998 34 G CA -0.433 44.728 45.100 0.102 0.000 0.668 34 G HN 0.264 nan 8.290 nan 0.000 0.516 35 W N 1.324 122.622 121.300 -0.004 0.000 2.266 35 W HA 0.561 5.221 4.660 0.000 0.000 0.317 35 W C -0.241 176.275 176.519 -0.005 0.000 1.310 35 W CA -0.664 56.675 57.345 -0.010 0.000 1.207 35 W CB 1.088 30.540 29.460 -0.013 0.000 1.199 35 W HN 0.345 nan 8.180 nan 0.000 0.544 36 V N 8.956 128.576 119.914 -0.489 0.000 2.419 36 V HA 0.315 4.435 4.120 0.000 0.000 0.287 36 V C 1.025 176.640 176.094 -0.798 0.000 1.017 36 V CA -0.281 61.670 62.300 -0.581 0.000 0.844 36 V CB 0.315 31.998 31.823 -0.234 0.000 1.011 36 V HN 0.882 nan 8.190 nan 0.000 0.429 37 A N 4.170 126.293 122.820 -1.163 0.000 1.896 37 A HA -0.223 4.097 4.320 0.000 0.000 0.220 37 A C 2.335 179.843 177.584 -0.127 0.000 1.206 37 A CA 2.816 54.454 52.037 -0.666 0.000 0.647 37 A CB -0.654 18.045 19.000 -0.502 0.000 0.828 37 A HN 1.193 nan 8.150 nan 0.000 0.455 38 S N -0.464 115.188 115.700 -0.080 0.000 2.469 38 S HA -0.126 4.344 4.470 0.000 0.000 0.238 38 S C 1.556 176.273 174.600 0.195 0.000 0.998 38 S CA 1.474 59.746 58.200 0.121 0.000 0.957 38 S CB -0.274 62.951 63.200 0.042 0.000 0.764 38 S HN 0.687 nan 8.310 nan 0.000 0.514 39 K N 0.702 121.101 120.400 -0.001 0.000 2.323 39 K HA 0.256 4.576 4.320 0.000 0.000 0.197 39 K C 1.206 177.638 176.600 -0.280 0.000 1.043 39 K CA 0.355 56.618 56.287 -0.040 0.000 0.997 39 K CB -0.323 32.147 32.500 -0.050 0.000 0.807 39 K HN 0.469 nan 8.250 nan 0.000 0.497 40 G N 3.715 112.299 108.800 -0.359 0.000 2.295 40 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 40 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 40 G C -0.015 174.758 174.900 -0.211 0.000 1.055 40 G CA 0.599 45.356 45.100 -0.573 0.000 0.922 40 G HN 0.498 nan 8.290 nan 0.000 0.503 41 N N -0.425 118.298 118.700 0.038 0.000 2.273 41 N HA 0.207 4.947 4.740 0.000 0.000 0.231 41 N C 1.626 177.251 175.510 0.190 0.000 1.134 41 N CA 0.080 53.180 53.050 0.084 0.000 0.856 41 N CB 0.282 38.807 38.487 0.065 0.000 1.068 41 N HN 0.425 nan 8.380 nan 0.000 0.510 42 L N 1.182 122.547 121.223 0.236 0.000 2.012 42 L HA 0.011 4.352 4.340 0.000 0.000 0.210 42 L C 2.145 179.021 176.870 0.009 0.000 1.073 42 L CA 1.938 56.772 54.840 -0.011 0.000 0.748 42 L CB -0.909 40.934 42.059 -0.359 0.000 0.891 42 L HN 0.287 nan 8.230 nan 0.000 0.431 43 A N -1.385 121.475 122.820 0.067 0.000 2.172 43 A HA -0.145 4.175 4.320 0.000 0.000 0.216 43 A C 1.761 179.349 177.584 0.007 0.000 1.154 43 A CA 1.583 53.636 52.037 0.027 0.000 0.701 43 A CB -0.633 18.365 19.000 -0.003 0.000 0.789 43 A HN 0.567 nan 8.150 nan 0.000 0.465 44 D N -0.671 119.744 120.400 0.025 0.000 2.197 44 D HA -0.034 4.606 4.640 0.000 0.000 0.212 44 D C 1.928 178.243 176.300 0.025 0.000 0.963 44 D CA 1.730 55.743 54.000 0.021 0.000 0.864 44 D CB -0.251 40.567 40.800 0.030 0.000 1.009 44 D HN 0.435 nan 8.370 nan 0.000 0.479 45 V N -2.116 117.825 119.914 0.044 0.000 3.633 45 V HA 0.669 4.789 4.120 0.000 0.000 0.283 45 V C 0.466 176.568 176.094 0.014 0.000 1.305 45 V CA 0.306 62.631 62.300 0.042 0.000 1.153 45 V CB -0.400 31.474 31.823 0.086 0.000 0.950 45 V HN 0.100 nan 8.190 nan 0.000 0.432 46 A N 0.788 123.603 122.820 -0.009 0.000 2.778 46 A HA 0.506 4.827 4.320 0.000 0.000 0.249 46 A C -2.937 174.622 177.584 -0.042 0.000 1.317 46 A CA -0.561 51.456 52.037 -0.034 0.000 1.170 46 A CB 0.017 18.980 19.000 -0.062 0.000 1.341 46 A HN 0.318 nan 8.150 nan 0.000 0.785 47 P HA 0.309 nan 4.420 nan 0.000 0.266 47 P C 1.175 178.439 177.300 -0.061 0.000 1.195 47 P CA 2.027 65.102 63.100 -0.043 0.000 0.768 47 P CB 0.995 32.672 31.700 -0.038 0.000 0.838 48 G N 1.231 109.987 108.800 -0.074 0.000 2.212 48 G HA2 -0.210 3.750 3.960 0.000 0.000 0.266 48 G HA3 -0.210 3.750 3.960 0.000 0.000 0.266 48 G C 0.215 175.037 174.900 -0.129 0.000 0.978 48 G CA 0.168 45.209 45.100 -0.099 0.000 0.632 48 G HN 0.575 nan 8.290 nan 0.000 0.537 49 K N 0.500 120.834 120.400 -0.110 0.000 2.095 49 K HA 0.758 5.078 4.320 0.000 0.000 0.252 49 K C -0.227 176.286 176.600 -0.146 0.000 0.977 49 K CA -0.300 55.891 56.287 -0.160 0.000 0.900 49 K CB 1.756 34.175 32.500 -0.136 0.000 1.060 49 K HN 0.148 nan 8.250 nan 0.000 0.449 50 S N 0.770 116.311 115.700 -0.266 0.000 2.570 50 S HA 0.439 4.909 4.470 0.000 0.000 0.286 50 S C -0.478 174.013 174.600 -0.183 0.000 1.099 50 S CA -0.757 57.297 58.200 -0.243 0.000 0.913 50 S CB 1.287 64.340 63.200 -0.245 0.000 1.085 50 S HN 0.329 nan 8.310 nan 0.000 0.480 51 I N 2.343 122.757 120.570 -0.260 0.000 2.556 51 I HA 0.557 4.727 4.170 0.000 0.000 0.284 51 I C 0.890 177.085 176.117 0.129 0.000 1.114 51 I CA 1.009 62.215 61.300 -0.158 0.000 1.418 51 I CB 0.262 38.089 38.000 -0.288 0.000 1.394 51 I HN 0.787 nan 8.210 nan 0.000 0.552 52 G N 2.757 111.661 108.800 0.172 0.000 2.442 52 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 52 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 52 G C -0.071 174.901 174.900 0.120 0.000 1.564 52 G CA 0.004 45.193 45.100 0.149 0.000 0.828 52 G HN 1.067 nan 8.290 nan 0.000 0.571 53 G N -0.088 108.791 108.800 0.131 0.000 2.179 53 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 53 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 53 G C -0.015 174.965 174.900 0.133 0.000 0.990 53 G CA 0.392 45.601 45.100 0.181 0.000 0.646 53 G HN 0.813 nan 8.290 nan 0.000 0.517 54 D N 0.440 120.910 120.400 0.117 0.000 2.339 54 D HA 0.368 5.008 4.640 0.000 0.000 0.245 54 D C 1.235 177.590 176.300 0.090 0.000 1.115 54 D CA -0.127 53.935 54.000 0.103 0.000 0.917 54 D CB 1.024 41.895 40.800 0.118 0.000 1.192 54 D HN 0.283 nan 8.370 nan 0.000 0.428 55 I N 1.443 122.055 120.570 0.071 0.000 2.710 55 I HA -0.101 4.069 4.170 0.000 0.000 0.286 55 I C 0.246 176.436 176.117 0.122 0.000 1.181 55 I CA 0.294 61.630 61.300 0.060 0.000 1.430 55 I CB 0.182 38.197 38.000 0.024 0.000 1.367 55 I HN 0.168 nan 8.210 nan 0.000 0.577 56 F N 5.697 125.629 119.950 -0.032 0.000 2.375 56 F HA 0.290 4.817 4.527 0.000 0.000 0.361 56 F C 1.074 176.838 175.800 -0.059 0.000 1.117 56 F CA -0.352 57.621 58.000 -0.044 0.000 1.037 56 F CB 1.342 40.325 39.000 -0.027 0.000 1.192 56 F HN 0.392 nan 8.300 nan 0.000 0.452 57 S N 3.734 119.077 115.700 -0.595 0.000 2.522 57 S HA -0.121 4.349 4.470 0.000 0.000 0.227 57 S C 0.680 174.849 174.600 -0.718 0.000 0.986 57 S CA 0.768 58.660 58.200 -0.513 0.000 0.929 57 S CB -0.717 62.271 63.200 -0.353 0.000 0.769 57 S HN 0.802 nan 8.310 nan 0.000 0.529 58 N N 1.400 119.234 118.700 -1.442 0.000 2.705 58 N HA -0.211 4.529 4.740 0.000 0.000 0.255 58 N C 0.472 175.646 175.510 -0.560 0.000 1.008 58 N CA 0.361 52.788 53.050 -1.038 0.000 0.742 58 N CB -1.089 36.980 38.487 -0.696 0.000 0.906 58 N HN 0.440 nan 8.380 nan 0.000 0.541 59 R N -0.148 120.046 120.500 -0.510 0.000 2.193 59 R HA -0.067 4.273 4.340 0.000 0.000 0.229 59 R C 0.869 177.049 176.300 -0.200 0.000 1.110 59 R CA 1.233 57.154 56.100 -0.298 0.000 0.988 59 R CB 0.020 30.162 30.300 -0.262 0.000 0.871 59 R HN 0.401 nan 8.270 nan 0.000 0.458 60 E N -0.488 119.603 120.200 -0.182 0.000 2.474 60 E HA 0.070 4.421 4.350 0.000 0.000 0.195 60 E C 0.974 177.502 176.600 -0.121 0.000 1.039 60 E CA 0.524 56.863 56.400 -0.101 0.000 0.881 60 E CB 0.830 30.518 29.700 -0.019 0.000 0.970 60 E HN 0.459 nan 8.360 nan 0.000 0.486 61 G N 2.620 111.304 108.800 -0.194 0.000 2.179 61 G HA2 -0.330 3.630 3.960 0.000 0.000 0.257 61 G HA3 -0.330 3.630 3.960 0.000 0.000 0.257 61 G C 1.054 175.825 174.900 -0.215 0.000 1.010 61 G CA 0.752 45.734 45.100 -0.197 0.000 0.736 61 G HN 0.158 nan 8.290 nan 0.000 0.513 62 K N -0.871 119.371 120.400 -0.264 0.000 2.211 62 K HA 0.111 4.431 4.320 0.000 0.000 0.203 62 K C 1.464 177.774 176.600 -0.483 0.000 1.050 62 K CA 0.682 56.804 56.287 -0.273 0.000 0.945 62 K CB 0.053 32.441 32.500 -0.186 0.000 0.732 62 K HN 0.539 nan 8.250 nan 0.000 0.451 63 L N 1.784 122.580 121.223 -0.712 0.000 2.344 63 L HA 0.287 4.628 4.340 0.000 0.000 0.272 63 L C -2.310 174.281 176.870 -0.464 0.000 1.035 63 L CA -2.467 51.821 54.840 -0.920 0.000 0.807 63 L CB 0.851 41.896 42.059 -1.690 0.000 1.237 63 L HN -0.236 nan 8.230 nan 0.000 0.442 64 P HA 0.023 nan 4.420 nan 0.000 0.258 64 P C -0.232 177.208 177.300 0.234 0.000 1.187 64 P CA 0.167 63.319 63.100 0.086 0.000 0.767 64 P CB 0.430 32.264 31.700 0.223 0.000 0.770 65 G N 3.002 111.870 108.800 0.114 0.000 2.471 65 G HA2 0.775 4.735 3.960 0.000 0.000 0.332 65 G HA3 0.775 4.735 3.960 0.000 0.000 0.332 65 G C -0.945 173.997 174.900 0.070 0.000 1.176 65 G CA -0.689 44.491 45.100 0.133 0.000 0.949 65 G HN 0.568 nan 8.290 nan 0.000 0.488 66 K N -1.307 119.118 120.400 0.041 0.000 2.774 66 K HA 0.437 4.757 4.320 0.000 0.000 0.283 66 K C -0.774 175.812 176.600 -0.023 0.000 1.050 66 K CA -0.750 55.538 56.287 0.002 0.000 0.872 66 K CB 0.702 33.199 32.500 -0.005 0.000 1.434 66 K HN 0.568 nan 8.250 nan 0.000 0.372 67 S N 0.348 116.032 115.700 -0.027 0.000 2.546 67 S HA 0.384 4.855 4.470 0.000 0.000 0.290 67 S C 1.311 175.880 174.600 -0.052 0.000 1.290 67 S CA 1.799 59.978 58.200 -0.035 0.000 1.069 67 S CB -0.497 62.686 63.200 -0.028 0.000 0.846 67 S HN 1.562 nan 8.310 nan 0.000 0.495 68 G N 4.028 112.791 108.800 -0.061 0.000 2.225 68 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 68 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 68 G C 0.187 175.011 174.900 -0.128 0.000 0.988 68 G CA 0.443 45.495 45.100 -0.080 0.000 0.625 68 G HN 0.887 nan 8.290 nan 0.000 0.527 69 R N 1.599 122.012 120.500 -0.144 0.000 2.221 69 R HA 0.547 4.888 4.340 0.000 0.000 0.327 69 R C 0.051 176.198 176.300 -0.254 0.000 1.033 69 R CA 0.482 56.432 56.100 -0.250 0.000 0.887 69 R CB 0.511 30.653 30.300 -0.264 0.000 1.057 69 R HN 0.327 nan 8.270 nan 0.000 0.455 70 T N 0.869 115.220 114.554 -0.338 0.000 2.856 70 T HA 0.484 4.834 4.350 0.000 0.000 0.283 70 T C -0.702 173.768 174.700 -0.382 0.000 1.008 70 T CA -0.758 61.197 62.100 -0.241 0.000 0.997 70 T CB 1.002 69.772 68.868 -0.162 0.000 0.992 70 T HN 0.543 nan 8.240 nan 0.000 0.454 71 W N 0.961 122.168 121.300 -0.156 0.000 2.639 71 W HA 0.757 5.417 4.660 0.000 0.000 0.347 71 W C 0.588 176.989 176.519 -0.196 0.000 1.067 71 W CA -0.983 56.261 57.345 -0.167 0.000 1.218 71 W CB 1.717 31.183 29.460 0.010 0.000 1.393 71 W HN 0.572 nan 8.180 nan 0.000 0.557 72 R N 0.920 121.318 120.500 -0.169 0.000 2.774 72 R HA 0.442 4.782 4.340 0.000 0.000 0.272 72 R C -0.924 175.172 176.300 -0.340 0.000 1.000 72 R CA -1.134 54.769 56.100 -0.328 0.000 0.906 72 R CB 2.753 32.659 30.300 -0.657 0.000 1.227 72 R HN 0.641 nan 8.270 nan 0.000 0.468 73 E N 0.532 120.696 120.200 -0.060 0.000 2.392 73 E HA 0.839 5.189 4.350 0.000 0.000 0.269 73 E C -1.613 175.080 176.600 0.156 0.000 0.924 73 E CA -1.234 55.193 56.400 0.045 0.000 0.784 73 E CB 2.332 32.050 29.700 0.031 0.000 1.292 73 E HN 0.559 nan 8.360 nan 0.000 0.447 74 A N 1.656 124.565 122.820 0.147 0.000 2.547 74 A HA 0.449 4.769 4.320 0.000 0.000 0.297 74 A C -1.647 176.000 177.584 0.106 0.000 1.056 74 A CA -0.947 51.122 52.037 0.054 0.000 0.688 74 A CB 1.466 20.314 19.000 -0.254 0.000 1.282 74 A HN 0.630 nan 8.150 nan 0.000 0.400 75 D N 1.303 121.808 120.400 0.174 0.000 2.389 75 D HA 0.455 5.095 4.640 0.000 0.000 0.247 75 D C 0.070 176.472 176.300 0.169 0.000 1.128 75 D CA 0.576 54.664 54.000 0.146 0.000 0.884 75 D CB 0.609 41.451 40.800 0.070 0.000 1.194 75 D HN 0.309 nan 8.370 nan 0.000 0.441 76 I N 2.345 122.923 120.570 0.014 0.000 2.693 76 I HA 0.197 4.367 4.170 0.000 0.000 0.303 76 I C 0.554 176.581 176.117 -0.150 0.000 1.025 76 I CA -0.608 60.589 61.300 -0.171 0.000 1.086 76 I CB 1.545 39.130 38.000 -0.692 0.000 1.268 76 I HN 0.386 nan 8.210 nan 0.000 0.440 77 N N 2.226 120.829 118.700 -0.162 0.000 2.713 77 N HA -0.298 4.442 4.740 0.000 0.000 0.251 77 N C -0.474 175.017 175.510 -0.031 0.000 1.117 77 N CA 0.841 53.827 53.050 -0.107 0.000 0.770 77 N CB -1.666 36.749 38.487 -0.120 0.000 1.137 77 N HN 0.634 nan 8.380 nan 0.000 0.566 78 Y N 0.528 120.770 120.300 -0.096 0.000 2.304 78 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 78 Y C 1.503 177.342 175.900 -0.102 0.000 1.123 78 Y CA 0.686 58.738 58.100 -0.079 0.000 1.218 78 Y CB 1.066 39.484 38.460 -0.070 0.000 1.207 78 Y HN 0.001 nan 8.280 nan 0.000 0.495 79 T N 2.048 115.964 114.554 -1.062 0.000 3.232 79 T HA 0.195 4.545 4.350 0.000 0.000 0.259 79 T C -0.630 173.518 174.700 -0.920 0.000 0.987 79 T CA 0.565 62.229 62.100 -0.727 0.000 1.096 79 T CB 0.019 68.654 68.868 -0.388 0.000 1.131 79 T HN 0.632 nan 8.240 nan 0.000 0.445 80 S N -0.763 114.295 115.700 -1.070 0.000 2.611 80 S HA 0.634 5.104 4.470 0.000 0.000 0.270 80 S C -0.047 174.427 174.600 -0.210 0.000 1.131 80 S CA -0.009 57.898 58.200 -0.489 0.000 0.826 80 S CB 1.253 64.323 63.200 -0.217 0.000 1.095 80 S HN 1.230 nan 8.310 nan 0.000 0.461 81 G N 0.525 109.337 108.800 0.020 0.000 2.508 81 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 81 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 81 G C -0.765 174.184 174.900 0.081 0.000 1.287 81 G CA -0.384 44.718 45.100 0.004 0.000 0.916 81 G HN 1.208 nan 8.290 nan 0.000 0.574 82 F N 2.017 122.098 119.950 0.218 0.000 2.459 82 F HA 0.507 5.034 4.527 0.000 0.000 0.346 82 F C 1.805 177.765 175.800 0.267 0.000 1.128 82 F CA 0.008 58.137 58.000 0.215 0.000 1.268 82 F CB 0.616 39.691 39.000 0.125 0.000 1.161 82 F HN 0.423 nan 8.300 nan 0.000 0.583 83 R N 2.086 122.804 120.500 0.364 0.000 2.623 83 R HA 0.062 4.402 4.340 0.000 0.000 0.271 83 R C 0.203 176.632 176.300 0.214 0.000 1.043 83 R CA -0.428 55.806 56.100 0.223 0.000 1.083 83 R CB 0.174 30.542 30.300 0.114 0.000 0.974 83 R HN 0.704 nan 8.270 nan 0.000 0.436 84 N N -0.231 118.588 118.700 0.198 0.000 2.452 84 N HA 0.001 4.742 4.740 0.000 0.000 0.296 84 N C 0.181 175.722 175.510 0.053 0.000 1.304 84 N CA -0.494 52.626 53.050 0.117 0.000 0.956 84 N CB 0.273 38.833 38.487 0.121 0.000 1.106 84 N HN 0.458 nan 8.380 nan 0.000 0.555 85 S N -3.113 112.601 115.700 0.023 0.000 2.602 85 S HA 0.235 4.705 4.470 0.000 0.000 0.240 85 S C -0.873 173.729 174.600 0.003 0.000 0.992 85 S CA -0.704 57.499 58.200 0.005 0.000 0.971 85 S CB -0.561 62.624 63.200 -0.024 0.000 0.855 85 S HN 0.437 nan 8.310 nan 0.000 0.481 86 D N 2.725 123.150 120.400 0.041 0.000 2.232 86 D HA 0.504 5.144 4.640 0.000 0.000 0.242 86 D C 0.042 176.378 176.300 0.061 0.000 1.093 86 D CA -0.132 53.925 54.000 0.095 0.000 0.845 86 D CB 0.953 41.791 40.800 0.063 0.000 1.124 86 D HN 0.222 nan 8.370 nan 0.000 0.467 87 R N 1.673 122.249 120.500 0.127 0.000 2.698 87 R HA 0.540 4.880 4.340 0.000 0.000 0.275 87 R C -0.729 175.747 176.300 0.294 0.000 1.001 87 R CA -0.841 55.327 56.100 0.113 0.000 0.896 87 R CB 2.284 32.550 30.300 -0.056 0.000 1.218 87 R HN 0.431 nan 8.270 nan 0.000 0.462 88 I N 2.366 123.095 120.570 0.265 0.000 2.460 88 I HA 0.399 4.569 4.170 0.000 0.000 0.298 88 I C -1.086 175.201 176.117 0.284 0.000 0.989 88 I CA -0.973 60.535 61.300 0.346 0.000 1.173 88 I CB 1.120 39.316 38.000 0.327 0.000 1.338 88 I HN 0.256 nan 8.210 nan 0.000 0.456 89 L N 8.193 129.607 121.223 0.318 0.000 2.356 89 L HA 0.471 4.811 4.340 0.000 0.000 0.277 89 L C -1.096 176.104 176.870 0.550 0.000 0.996 89 L CA -0.686 54.295 54.840 0.235 0.000 0.822 89 L CB 1.041 43.069 42.059 -0.052 0.000 1.256 89 L HN 0.588 nan 8.230 nan 0.000 0.413 90 Y N 0.154 120.694 120.300 0.400 0.000 2.524 90 Y HA 0.771 5.321 4.550 0.000 0.000 0.347 90 Y C -0.001 175.901 175.900 0.003 0.000 1.005 90 Y CA -1.340 56.939 58.100 0.298 0.000 1.025 90 Y CB 1.425 40.024 38.460 0.232 0.000 1.275 90 Y HN 0.568 nan 8.280 nan 0.000 0.460 91 S N 0.274 115.700 115.700 -0.456 0.000 2.690 91 S HA 0.359 4.829 4.470 0.000 0.000 0.291 91 S C 0.771 174.794 174.600 -0.963 0.000 1.138 91 S CA -0.149 57.401 58.200 -1.085 0.000 1.013 91 S CB 1.267 63.438 63.200 -1.715 0.000 1.053 91 S HN 1.014 nan 8.310 nan 0.000 0.539 92 S N 0.392 115.550 115.700 -0.902 0.000 2.419 92 S HA -0.156 4.314 4.470 0.000 0.000 0.235 92 S C 0.894 174.818 174.600 -1.126 0.000 1.019 92 S CA 1.186 58.847 58.200 -0.897 0.000 0.982 92 S CB -0.828 62.059 63.200 -0.522 0.000 0.789 92 S HN 0.906 nan 8.310 nan 0.000 0.490 93 D N -0.719 119.163 120.400 -0.863 0.000 2.358 93 D HA 0.030 4.670 4.640 0.000 0.000 0.224 93 D C -0.363 175.652 176.300 -0.475 0.000 1.123 93 D CA -0.551 53.090 54.000 -0.599 0.000 0.833 93 D CB -1.160 39.464 40.800 -0.294 0.000 0.946 93 D HN 0.667 nan 8.370 nan 0.000 0.505 94 W N -0.618 120.571 121.300 -0.185 0.000 4.034 94 W HA -0.228 4.432 4.660 0.000 0.000 0.345 94 W C -0.490 176.016 176.519 -0.021 0.000 1.308 94 W CA -0.647 56.631 57.345 -0.112 0.000 0.740 94 W CB -2.153 27.197 29.460 -0.184 0.000 2.404 94 W HN 0.037 nan 8.180 nan 0.000 1.353 95 L N 1.170 122.402 121.223 0.015 0.000 2.397 95 L HA 0.470 4.810 4.340 0.000 0.000 0.271 95 L C 0.732 177.826 176.870 0.373 0.000 1.148 95 L CA -0.251 54.702 54.840 0.188 0.000 0.825 95 L CB 0.377 42.568 42.059 0.220 0.000 1.117 95 L HN 0.007 nan 8.230 nan 0.000 0.456 96 I N 3.538 124.336 120.570 0.380 0.000 2.499 96 I HA 0.323 4.493 4.170 0.000 0.000 0.288 96 I C -1.153 175.151 176.117 0.312 0.000 1.048 96 I CA -0.682 60.871 61.300 0.422 0.000 1.062 96 I CB 1.595 39.770 38.000 0.291 0.000 1.238 96 I HN 0.387 nan 8.210 nan 0.000 0.426 97 Y N 4.505 124.968 120.300 0.272 0.000 2.633 97 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 97 Y C -0.241 175.756 175.900 0.162 0.000 1.045 97 Y CA -0.949 57.258 58.100 0.179 0.000 1.098 97 Y CB 2.125 40.668 38.460 0.139 0.000 1.296 97 Y HN 0.457 nan 8.280 nan 0.000 0.494 98 K N -0.899 119.649 120.400 0.247 0.000 2.512 98 K HA 0.814 5.134 4.320 0.000 0.000 0.263 98 K C -1.591 174.999 176.600 -0.016 0.000 0.966 98 K CA -0.889 55.437 56.287 0.066 0.000 0.851 98 K CB 2.473 34.714 32.500 -0.432 0.000 1.395 98 K HN 0.559 nan 8.250 nan 0.000 0.440 99 T N -0.045 114.459 114.554 -0.082 0.000 2.952 99 T HA 0.360 4.710 4.350 0.000 0.000 0.305 99 T C -0.331 174.305 174.700 -0.106 0.000 1.064 99 T CA -0.245 61.701 62.100 -0.256 0.000 1.008 99 T CB 1.552 70.060 68.868 -0.600 0.000 1.078 99 T HN 0.799 nan 8.240 nan 0.000 0.459 100 T N -0.278 114.211 114.554 -0.109 0.000 3.091 100 T HA 0.252 4.603 4.350 0.000 0.000 0.277 100 T C 0.150 174.830 174.700 -0.035 0.000 0.996 100 T CA 0.048 62.153 62.100 0.008 0.000 0.897 100 T CB -0.088 68.803 68.868 0.039 0.000 1.109 100 T HN 0.621 nan 8.240 nan 0.000 0.534 101 D N 0.144 120.483 120.400 -0.102 0.000 2.804 101 D HA 0.113 4.753 4.640 0.000 0.000 0.308 101 D C 0.192 176.480 176.300 -0.020 0.000 1.371 101 D CA -0.719 53.248 54.000 -0.055 0.000 0.823 101 D CB -1.262 39.503 40.800 -0.059 0.000 1.126 101 D HN 0.520 nan 8.370 nan 0.000 0.467 102 H N 0.834 119.766 119.070 -0.230 0.000 2.748 102 H HA -0.295 4.261 4.556 0.000 0.000 0.322 102 H C -0.551 174.693 175.328 -0.140 0.000 1.208 102 H CA 0.746 56.638 56.048 -0.260 0.000 1.151 102 H CB -1.203 28.543 29.762 -0.025 0.000 1.505 102 H HN 0.407 nan 8.280 nan 0.000 0.429 103 Y N -2.826 117.317 120.300 -0.262 0.000 4.841 103 Y HA -0.397 4.153 4.550 0.000 0.000 0.242 103 Y C 1.731 177.429 175.900 -0.338 0.000 1.002 103 Y CA 1.400 59.254 58.100 -0.409 0.000 2.011 103 Y CB -2.054 36.379 38.460 -0.045 0.000 1.554 103 Y HN 0.519 nan 8.280 nan 0.000 0.618 104 Q N 0.214 119.919 119.800 -0.159 0.000 2.049 104 Q HA -0.020 4.321 4.340 0.000 0.000 0.198 104 Q C 1.164 177.101 176.000 -0.106 0.000 0.971 104 Q CA 1.689 57.456 55.803 -0.059 0.000 0.833 104 Q CB 0.206 28.927 28.738 -0.029 0.000 0.896 104 Q HN 0.609 nan 8.270 nan 0.000 0.434 105 T N -2.229 112.167 114.554 -0.264 0.000 2.907 105 T HA 0.631 4.981 4.350 0.000 0.000 0.292 105 T C -0.829 173.617 174.700 -0.424 0.000 1.043 105 T CA -0.817 61.178 62.100 -0.175 0.000 1.003 105 T CB 1.276 70.102 68.868 -0.070 0.000 1.084 105 T HN -0.049 nan 8.240 nan 0.000 0.483 106 F N 0.256 120.226 119.950 0.034 0.000 2.551 106 F HA 0.644 5.171 4.527 0.000 0.000 0.316 106 F C 0.408 176.286 175.800 0.130 0.000 1.089 106 F CA -0.726 57.316 58.000 0.069 0.000 0.915 106 F CB 2.840 41.866 39.000 0.045 0.000 1.186 106 F HN 0.608 nan 8.300 nan 0.000 0.456 107 T N 2.299 117.015 114.554 0.269 0.000 2.812 107 T HA 0.250 4.600 4.350 0.000 0.000 0.282 107 T C -0.610 174.076 174.700 -0.022 0.000 0.990 107 T CA -0.922 61.241 62.100 0.105 0.000 0.960 107 T CB 1.415 70.261 68.868 -0.037 0.000 0.948 107 T HN 0.425 nan 8.240 nan 0.000 0.438 108 K N 2.758 122.985 120.400 -0.288 0.000 2.379 108 K HA 0.224 4.544 4.320 0.000 0.000 0.284 108 K C 0.506 176.924 176.600 -0.303 0.000 1.044 108 K CA -0.223 55.627 56.287 -0.729 0.000 0.974 108 K CB 0.253 32.311 32.500 -0.738 0.000 0.962 108 K HN 0.564 nan 8.250 nan 0.000 0.474 109 I N 0.459 120.899 120.570 -0.215 0.000 4.327 109 I HA 0.327 4.497 4.170 0.000 0.000 0.331 109 I C -0.082 176.008 176.117 -0.044 0.000 1.348 109 I CA -0.191 61.052 61.300 -0.096 0.000 1.152 109 I CB 0.314 38.278 38.000 -0.060 0.000 1.151 109 I HN 0.328 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.472 120.500 -0.047 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.103 56.100 0.006 0.000 0.921 110 R CB 0.000 30.339 30.300 0.065 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535