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 3a2e_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANTAFVSSAc NTQKIPSGSP FNRNLRAMLA DLRQNTAFSG YDYKTSRAGS DATA SEQUENCE GGAPTAYGRA TcKQSISQSD cTAcLSNLVN RIFSIcNNAI GARVQLVDcF DATA SEQUENCE IQYEQRSF 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 N N 2.693 121.399 118.700 0.009 0.000 2.434 2 N HA 0.133 4.873 4.740 0.000 0.000 0.273 2 N C 1.101 176.623 175.510 0.021 0.000 1.210 2 N CA 0.830 53.889 53.050 0.015 0.000 0.992 2 N CB 0.576 39.071 38.487 0.013 0.000 1.355 2 N HN 0.700 nan 8.380 nan 0.000 0.495 3 T N 0.173 114.745 114.554 0.029 0.000 3.324 3 T HA 0.307 4.657 4.350 0.000 0.000 0.250 3 T C 0.645 175.383 174.700 0.065 0.000 1.059 3 T CA -0.616 61.509 62.100 0.041 0.000 0.951 3 T CB -0.285 68.607 68.868 0.040 0.000 1.030 3 T HN 0.409 nan 8.240 nan 0.000 0.576 4 A N 1.640 124.495 122.820 0.058 0.000 2.451 4 A HA 0.492 4.812 4.320 0.000 0.000 0.266 4 A C -0.029 177.619 177.584 0.107 0.000 1.119 4 A CA -0.699 51.389 52.037 0.084 0.000 0.786 4 A CB -0.535 18.499 19.000 0.058 0.000 1.061 4 A HN 0.608 nan 8.150 nan 0.000 0.503 5 F N 3.731 123.690 119.950 0.015 0.000 2.623 5 F HA 0.185 4.712 4.527 0.000 0.000 0.383 5 F C 0.887 176.699 175.800 0.020 0.000 1.077 5 F CA 0.708 58.718 58.000 0.017 0.000 1.268 5 F CB 0.653 39.660 39.000 0.013 0.000 1.053 5 F HN 0.287 nan 8.300 nan 0.000 0.571 6 V N 3.108 122.551 119.914 -0.786 0.000 2.854 6 V HA 0.194 4.314 4.120 0.000 0.000 0.236 6 V C 0.189 175.741 176.094 -0.903 0.000 1.157 6 V CA 1.007 62.955 62.300 -0.587 0.000 1.187 6 V CB 0.158 31.798 31.823 -0.305 0.000 0.949 6 V HN 0.864 nan 8.190 nan 0.000 0.488 7 S N -0.320 114.665 115.700 -1.191 0.000 2.587 7 S HA 0.720 5.190 4.470 0.000 0.000 0.269 7 S C -0.785 173.638 174.600 -0.295 0.000 1.154 7 S CA -0.046 57.776 58.200 -0.631 0.000 0.824 7 S CB 2.207 65.273 63.200 -0.223 0.000 1.118 7 S HN 0.720 nan 8.310 nan 0.000 0.462 8 S N -0.177 115.600 115.700 0.128 0.000 2.607 8 S HA 0.959 5.429 4.470 0.000 0.000 0.273 8 S C -1.020 173.634 174.600 0.090 0.000 1.148 8 S CA -0.620 57.694 58.200 0.189 0.000 0.833 8 S CB 1.393 64.808 63.200 0.359 0.000 1.130 8 S HN 2.287 nan 8.310 nan 0.000 0.470 9 A N 0.579 123.414 122.820 0.024 0.000 2.485 9 A HA 0.650 4.970 4.320 0.000 0.000 0.285 9 A C -0.713 176.825 177.584 -0.076 0.000 1.045 9 A CA -0.732 51.295 52.037 -0.017 0.000 0.792 9 A CB 0.235 19.221 19.000 -0.024 0.000 1.307 9 A HN 1.199 nan 8.150 nan 0.000 0.406 10 c N 1.683 120.246 118.600 -0.062 0.000 2.493 10 c HA 0.590 5.160 4.570 0.000 0.000 0.326 10 c C 0.584 174.629 174.090 -0.076 0.000 1.200 10 c CA -1.090 55.186 56.329 -0.088 0.000 1.739 10 c CB 1.426 43.908 42.510 -0.046 0.000 2.300 10 c HN 0.895 nan 8.230 nan 0.000 0.500 11 N N 1.215 119.860 118.700 -0.090 0.000 2.513 11 N HA 0.042 4.782 4.740 0.000 0.000 0.268 11 N C 1.273 176.767 175.510 -0.026 0.000 1.180 11 N CA 0.390 53.405 53.050 -0.059 0.000 0.948 11 N CB 1.357 39.807 38.487 -0.061 0.000 1.083 11 N HN 0.913 nan 8.380 nan 0.000 0.455 12 T N 0.211 114.753 114.554 -0.020 0.000 2.995 12 T HA -0.132 4.218 4.350 0.000 0.000 0.269 12 T C 0.977 175.678 174.700 0.002 0.000 1.091 12 T CA 0.798 62.894 62.100 -0.007 0.000 1.128 12 T CB 0.115 68.978 68.868 -0.008 0.000 0.891 12 T HN 0.582 nan 8.240 nan 0.000 0.492 13 Q N 1.228 121.028 119.800 -0.000 0.000 2.293 13 Q HA 0.273 4.613 4.340 0.000 0.000 0.251 13 Q C -0.694 175.323 176.000 0.029 0.000 0.930 13 Q CA -0.525 55.283 55.803 0.008 0.000 0.893 13 Q CB 0.544 29.280 28.738 -0.004 0.000 1.215 13 Q HN 0.129 nan 8.270 nan 0.000 0.425 14 K N 3.231 123.656 120.400 0.043 0.000 2.238 14 K HA 0.471 4.792 4.320 0.000 0.000 0.239 14 K C -0.417 176.237 176.600 0.090 0.000 0.987 14 K CA -0.841 55.493 56.287 0.078 0.000 0.857 14 K CB 1.063 33.608 32.500 0.074 0.000 1.154 14 K HN 0.636 nan 8.250 nan 0.000 0.439 15 I N 3.173 123.829 120.570 0.143 0.000 2.396 15 I HA 0.116 4.286 4.170 0.000 0.000 0.289 15 I C -1.927 174.257 176.117 0.111 0.000 1.056 15 I CA -1.894 59.501 61.300 0.158 0.000 1.365 15 I CB 0.354 38.518 38.000 0.273 0.000 1.407 15 I HN 0.139 nan 8.210 nan 0.000 0.509 16 P HA -0.041 nan 4.420 nan 0.000 0.264 16 P C -0.065 177.265 177.300 0.051 0.000 1.183 16 P CA 0.033 63.166 63.100 0.055 0.000 0.763 16 P CB 0.498 32.224 31.700 0.045 0.000 0.807 17 S N 2.551 118.270 115.700 0.033 0.000 2.575 17 S HA 0.258 4.728 4.470 0.000 0.000 0.295 17 S C 1.601 176.211 174.600 0.016 0.000 1.267 17 S CA 1.179 59.389 58.200 0.017 0.000 1.074 17 S CB -1.070 62.135 63.200 0.009 0.000 0.829 17 S HN 0.883 nan 8.310 nan 0.000 0.497 18 G N 3.059 111.864 108.800 0.008 0.000 2.241 18 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 18 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 18 G C 0.382 175.295 174.900 0.023 0.000 0.998 18 G CA 0.394 45.498 45.100 0.008 0.000 0.621 18 G HN 1.314 nan 8.290 nan 0.000 0.519 19 S N 1.858 117.585 115.700 0.045 0.000 2.558 19 S HA 0.388 4.858 4.470 0.000 0.000 0.288 19 S C 0.100 174.747 174.600 0.079 0.000 1.318 19 S CA 0.070 58.315 58.200 0.075 0.000 1.056 19 S CB 1.147 64.417 63.200 0.116 0.000 0.853 19 S HN 0.250 nan 8.310 nan 0.000 0.505 20 P HA -0.028 nan 4.420 nan 0.000 0.229 20 P C 1.235 178.592 177.300 0.094 0.000 1.160 20 P CA 0.552 63.691 63.100 0.066 0.000 0.777 20 P CB -0.092 31.644 31.700 0.061 0.000 0.814 21 F N 2.115 122.072 119.950 0.011 0.000 2.269 21 F HA -0.149 4.378 4.527 0.000 0.000 0.301 21 F C 1.743 177.550 175.800 0.011 0.000 1.082 21 F CA 1.346 59.357 58.000 0.019 0.000 1.360 21 F CB -1.103 37.921 39.000 0.039 0.000 1.041 21 F HN -0.133 nan 8.300 nan 0.000 0.512 22 N N -0.141 118.541 118.700 -0.030 0.000 2.094 22 N HA -0.234 4.506 4.740 0.000 0.000 0.191 22 N C 2.088 177.478 175.510 -0.201 0.000 1.023 22 N CA 1.219 54.191 53.050 -0.131 0.000 0.857 22 N CB -0.236 38.208 38.487 -0.072 0.000 1.013 22 N HN 0.225 nan 8.380 nan 0.000 0.426 23 R N 0.986 121.401 120.500 -0.142 0.000 2.075 23 R HA -0.069 4.271 4.340 0.000 0.000 0.232 23 R C 1.515 177.724 176.300 -0.151 0.000 1.126 23 R CA 1.421 57.448 56.100 -0.122 0.000 0.963 23 R CB -0.159 30.099 30.300 -0.070 0.000 0.858 23 R HN 0.493 nan 8.270 nan 0.000 0.435 24 N N 0.685 119.267 118.700 -0.195 0.000 2.376 24 N HA -0.145 4.596 4.740 0.000 0.000 0.177 24 N C 1.874 177.196 175.510 -0.313 0.000 1.024 24 N CA 0.528 53.456 53.050 -0.204 0.000 0.893 24 N CB -0.497 37.909 38.487 -0.134 0.000 0.980 24 N HN 0.147 nan 8.380 nan 0.000 0.439 25 L N 1.237 122.132 121.223 -0.547 0.000 2.079 25 L HA -0.030 4.311 4.340 0.000 0.000 0.210 25 L C 2.323 179.036 176.870 -0.261 0.000 1.081 25 L CA 1.554 56.056 54.840 -0.563 0.000 0.752 25 L CB -0.399 41.185 42.059 -0.792 0.000 0.896 25 L HN 0.010 nan 8.230 nan 0.000 0.433 26 R N -0.721 119.679 120.500 -0.166 0.000 2.115 26 R HA 0.045 4.385 4.340 0.000 0.000 0.226 26 R C 2.270 178.531 176.300 -0.065 0.000 1.100 26 R CA 0.978 57.038 56.100 -0.065 0.000 0.980 26 R CB -0.528 29.725 30.300 -0.079 0.000 0.875 26 R HN 0.509 nan 8.270 nan 0.000 0.445 27 A N 1.361 124.128 122.820 -0.089 0.000 1.873 27 A HA -0.140 4.180 4.320 0.000 0.000 0.215 27 A C 2.113 179.667 177.584 -0.050 0.000 1.186 27 A CA 1.122 53.122 52.037 -0.061 0.000 0.616 27 A CB -0.421 18.540 19.000 -0.066 0.000 0.823 27 A HN 0.190 nan 8.150 nan 0.000 0.442 28 M N -0.012 119.540 119.600 -0.080 0.000 2.117 28 M HA -0.084 4.396 4.480 0.000 0.000 0.262 28 M C 1.924 178.203 176.300 -0.034 0.000 1.065 28 M CA 1.657 56.918 55.300 -0.066 0.000 1.114 28 M CB -0.862 31.679 32.600 -0.098 0.000 1.361 28 M HN 0.432 nan 8.290 nan 0.000 0.408 29 L N 0.129 121.323 121.223 -0.047 0.000 2.131 29 L HA -0.161 4.179 4.340 0.000 0.000 0.210 29 L C 2.654 179.536 176.870 0.020 0.000 1.092 29 L CA 1.126 55.955 54.840 -0.018 0.000 0.759 29 L CB -0.994 41.043 42.059 -0.038 0.000 0.903 29 L HN 0.354 nan 8.230 nan 0.000 0.435 30 A N -0.512 122.318 122.820 0.016 0.000 1.969 30 A HA -0.232 4.089 4.320 0.000 0.000 0.218 30 A C 1.998 179.618 177.584 0.061 0.000 1.169 30 A CA 1.701 53.757 52.037 0.032 0.000 0.635 30 A CB -0.420 18.589 19.000 0.015 0.000 0.810 30 A HN 0.376 nan 8.150 nan 0.000 0.445 31 D N 0.379 120.818 120.400 0.065 0.000 2.078 31 D HA -0.140 4.500 4.640 0.000 0.000 0.193 31 D C 1.931 178.366 176.300 0.226 0.000 0.990 31 D CA 1.404 55.482 54.000 0.130 0.000 0.827 31 D CB -0.328 40.531 40.800 0.098 0.000 0.975 31 D HN 0.394 nan 8.370 nan 0.000 0.451 32 L N 0.254 121.582 121.223 0.176 0.000 2.043 32 L HA -0.175 4.166 4.340 0.000 0.000 0.212 32 L C 2.856 179.845 176.870 0.198 0.000 1.075 32 L CA 1.414 56.395 54.840 0.235 0.000 0.752 32 L CB -0.480 41.646 42.059 0.112 0.000 0.891 32 L HN 0.094 nan 8.230 nan 0.000 0.432 33 R N -0.253 120.318 120.500 0.118 0.000 2.092 33 R HA -0.146 4.194 4.340 0.000 0.000 0.231 33 R C 2.245 178.602 176.300 0.096 0.000 1.119 33 R CA 1.156 57.306 56.100 0.083 0.000 0.970 33 R CB -0.076 30.257 30.300 0.056 0.000 0.864 33 R HN 0.405 nan 8.270 nan 0.000 0.440 34 Q N 0.055 119.922 119.800 0.112 0.000 2.172 34 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 34 Q C 0.825 176.925 176.000 0.167 0.000 0.964 34 Q CA 1.583 57.457 55.803 0.119 0.000 0.855 34 Q CB 0.092 28.882 28.738 0.087 0.000 0.918 34 Q HN 0.605 nan 8.270 nan 0.000 0.444 35 N N -1.333 117.460 118.700 0.155 0.000 2.227 35 N HA 0.037 4.778 4.740 0.000 0.000 0.196 35 N C 1.252 176.734 175.510 -0.047 0.000 1.142 35 N CA 0.144 53.230 53.050 0.060 0.000 0.887 35 N CB 0.636 39.065 38.487 -0.096 0.000 1.022 35 N HN -0.032 nan 8.380 nan 0.000 0.500 36 T N 0.824 115.419 114.554 0.068 0.000 2.674 36 T HA -0.158 4.192 4.350 0.000 0.000 0.265 36 T C 2.179 176.870 174.700 -0.014 0.000 1.039 36 T CA 1.466 63.604 62.100 0.063 0.000 1.150 36 T CB -0.354 68.578 68.868 0.106 0.000 0.864 36 T HN 0.318 nan 8.240 nan 0.000 0.427 37 A N 0.775 123.493 122.820 -0.169 0.000 2.032 37 A HA -0.036 4.284 4.320 0.000 0.000 0.221 37 A C 1.541 178.961 177.584 -0.273 0.000 1.165 37 A CA 1.366 53.215 52.037 -0.313 0.000 0.645 37 A CB -0.823 17.773 19.000 -0.673 0.000 0.807 37 A HN 0.559 nan 8.150 nan 0.000 0.453 38 F N -1.320 118.666 119.950 0.061 0.000 2.641 38 F HA 0.317 4.845 4.527 0.000 0.000 0.302 38 F C 1.405 177.172 175.800 -0.055 0.000 1.098 38 F CA 0.395 58.398 58.000 0.005 0.000 1.318 38 F CB 0.424 39.403 39.000 -0.036 0.000 1.035 38 F HN 0.091 nan 8.300 nan 0.000 0.551 39 S N 0.124 115.850 115.700 0.044 0.000 2.558 39 S HA 0.447 4.917 4.470 0.000 0.000 0.238 39 S C 0.904 175.546 174.600 0.069 0.000 1.183 39 S CA 0.260 58.452 58.200 -0.014 0.000 1.185 39 S CB -0.558 62.498 63.200 -0.240 0.000 1.003 39 S HN 0.557 nan 8.310 nan 0.000 0.478 40 G N 1.640 110.481 108.800 0.068 0.000 2.221 40 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 40 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 40 G C 0.257 175.253 174.900 0.160 0.000 1.041 40 G CA 0.247 45.369 45.100 0.036 0.000 0.807 40 G HN 0.723 nan 8.290 nan 0.000 0.502 41 Y N -1.982 118.312 120.300 -0.010 0.000 4.656 41 Y HA -0.181 4.369 4.550 0.000 0.000 0.221 41 Y C 0.782 176.723 175.900 0.069 0.000 1.045 41 Y CA 1.221 59.327 58.100 0.010 0.000 1.926 41 Y CB -1.723 36.731 38.460 -0.009 0.000 1.618 41 Y HN 0.640 nan 8.280 nan 0.000 0.615 42 D N -0.471 120.076 120.400 0.245 0.000 2.479 42 D HA 0.341 4.981 4.640 0.000 0.000 0.246 42 D C -1.731 174.737 176.300 0.280 0.000 1.336 42 D CA -0.375 53.757 54.000 0.220 0.000 0.967 42 D CB 0.365 41.258 40.800 0.155 0.000 1.275 42 D HN 0.007 nan 8.370 nan 0.000 0.577 43 Y N 2.598 122.968 120.300 0.116 0.000 2.421 43 Y HA 0.472 5.022 4.550 0.000 0.000 0.339 43 Y C -1.208 174.753 175.900 0.101 0.000 0.996 43 Y CA -0.779 57.380 58.100 0.099 0.000 1.046 43 Y CB 1.350 39.868 38.460 0.098 0.000 1.226 43 Y HN 0.103 nan 8.280 nan 0.000 0.445 44 K N 3.897 124.134 120.400 -0.272 0.000 2.292 44 K HA 0.702 5.022 4.320 0.000 0.000 0.257 44 K C -0.877 175.374 176.600 -0.582 0.000 0.940 44 K CA -0.820 55.269 56.287 -0.331 0.000 0.811 44 K CB 2.352 34.748 32.500 -0.175 0.000 1.120 44 K HN 0.681 nan 8.250 nan 0.000 0.428 45 T N 0.218 114.496 114.554 -0.459 0.000 2.787 45 T HA 0.565 4.915 4.350 0.000 0.000 0.297 45 T C -1.516 173.052 174.700 -0.221 0.000 1.221 45 T CA -0.595 61.276 62.100 -0.380 0.000 1.006 45 T CB 1.463 70.038 68.868 -0.487 0.000 1.328 45 T HN 0.699 nan 8.240 nan 0.000 0.509 46 S N 1.115 116.683 115.700 -0.219 0.000 2.627 46 S HA 0.864 5.334 4.470 0.000 0.000 0.283 46 S C -1.261 173.213 174.600 -0.211 0.000 1.127 46 S CA -1.046 56.962 58.200 -0.321 0.000 0.863 46 S CB 2.211 65.047 63.200 -0.607 0.000 1.121 46 S HN 0.704 nan 8.310 nan 0.000 0.479 47 R N 0.834 121.205 120.500 -0.215 0.000 2.713 47 R HA 0.640 4.980 4.340 0.000 0.000 0.282 47 R C -0.469 175.767 176.300 -0.108 0.000 1.472 47 R CA -0.008 56.013 56.100 -0.131 0.000 1.060 47 R CB 0.776 31.009 30.300 -0.112 0.000 1.237 47 R HN 1.119 nan 8.270 nan 0.000 0.484 48 A N 2.154 124.925 122.820 -0.082 0.000 2.531 48 A HA 0.519 4.839 4.320 0.000 0.000 0.236 48 A C 0.384 177.962 177.584 -0.010 0.000 1.062 48 A CA 0.667 52.685 52.037 -0.032 0.000 0.760 48 A CB 0.201 19.190 19.000 -0.018 0.000 0.995 48 A HN 0.802 nan 8.150 nan 0.000 0.501 49 G N -0.038 108.779 108.800 0.029 0.000 2.644 49 G HA2 0.602 4.562 3.960 0.000 0.000 0.307 49 G HA3 0.602 4.562 3.960 0.000 0.000 0.307 49 G C 0.115 175.039 174.900 0.040 0.000 1.250 49 G CA 0.267 45.388 45.100 0.034 0.000 0.996 49 G HN 1.445 nan 8.290 nan 0.000 0.489 50 S N -2.052 113.668 115.700 0.033 0.000 2.713 50 S HA 0.622 5.092 4.470 0.000 0.000 0.296 50 S C 1.448 176.072 174.600 0.041 0.000 1.114 50 S CA 0.591 58.809 58.200 0.030 0.000 0.997 50 S CB 0.939 64.149 63.200 0.016 0.000 1.249 50 S HN 2.429 nan 8.310 nan 0.000 0.534 51 G N -0.399 108.420 108.800 0.031 0.000 2.225 51 G HA2 0.081 4.041 3.960 0.000 0.000 0.272 51 G HA3 0.081 4.041 3.960 0.000 0.000 0.272 51 G C 1.348 176.273 174.900 0.041 0.000 0.996 51 G CA 1.062 46.181 45.100 0.032 0.000 0.710 51 G HN 2.361 nan 8.290 nan 0.000 0.522 52 G N -1.875 106.953 108.800 0.047 0.000 2.176 52 G HA2 0.204 4.164 3.960 0.000 0.000 0.232 52 G HA3 0.204 4.164 3.960 0.000 0.000 0.232 52 G C 0.832 175.775 174.900 0.071 0.000 0.986 52 G CA 1.046 46.176 45.100 0.049 0.000 0.643 52 G HN 2.255 nan 8.290 nan 0.000 0.522 53 A N 1.422 124.305 122.820 0.104 0.000 2.566 53 A HA 0.541 4.862 4.320 0.000 0.000 0.245 53 A C -0.887 176.814 177.584 0.195 0.000 1.056 53 A CA 0.287 52.437 52.037 0.187 0.000 0.757 53 A CB -0.080 19.057 19.000 0.227 0.000 0.979 53 A HN 0.280 nan 8.150 nan 0.000 0.508 54 P HA 0.135 nan 4.420 nan 0.000 0.271 54 P C 0.186 177.675 177.300 0.316 0.000 1.238 54 P CA -0.012 63.169 63.100 0.136 0.000 0.794 54 P CB 0.269 31.916 31.700 -0.088 0.000 0.959 55 T N 0.791 115.499 114.554 0.257 0.000 2.884 55 T HA 0.419 4.769 4.350 0.000 0.000 0.298 55 T C 0.131 175.039 174.700 0.348 0.000 0.998 55 T CA -0.013 62.211 62.100 0.207 0.000 1.124 55 T CB 0.166 69.075 68.868 0.069 0.000 0.931 55 T HN 0.390 nan 8.240 nan 0.000 0.531 56 A N 3.978 126.927 122.820 0.214 0.000 2.269 56 A HA 0.569 4.889 4.320 0.000 0.000 0.302 56 A C -0.901 176.710 177.584 0.046 0.000 1.266 56 A CA -0.443 51.748 52.037 0.257 0.000 0.894 56 A CB -0.167 18.806 19.000 -0.044 0.000 1.147 56 A HN 0.838 nan 8.150 nan 0.000 0.537 57 Y N 1.346 121.806 120.300 0.267 0.000 2.361 57 Y HA 0.615 5.165 4.550 0.000 0.000 0.332 57 Y C 1.027 177.152 175.900 0.374 0.000 1.101 57 Y CA 0.427 58.671 58.100 0.240 0.000 1.137 57 Y CB 2.376 40.987 38.460 0.251 0.000 1.207 57 Y HN 0.861 nan 8.280 nan 0.000 0.463 58 G N 1.830 110.872 108.800 0.404 0.000 2.682 58 G HA2 0.706 4.666 3.960 0.000 0.000 0.290 58 G HA3 0.706 4.666 3.960 0.000 0.000 0.290 58 G C -2.108 172.974 174.900 0.304 0.000 1.425 58 G CA -1.072 44.273 45.100 0.409 0.000 0.807 58 G HN 0.554 nan 8.290 nan 0.000 0.482 59 R N -0.881 119.808 120.500 0.315 0.000 2.643 59 R HA 0.699 5.039 4.340 0.000 0.000 0.269 59 R C -1.595 174.832 176.300 0.212 0.000 1.037 59 R CA -0.536 55.719 56.100 0.259 0.000 0.894 59 R CB 2.043 32.619 30.300 0.460 0.000 1.238 59 R HN 1.164 nan 8.270 nan 0.000 0.459 60 A N 1.619 124.572 122.820 0.221 0.000 2.398 60 A HA 0.614 4.934 4.320 0.000 0.000 0.301 60 A C -0.975 176.766 177.584 0.262 0.000 1.041 60 A CA -0.579 51.590 52.037 0.220 0.000 0.711 60 A CB 1.809 20.901 19.000 0.154 0.000 1.240 60 A HN 0.742 nan 8.150 nan 0.000 0.420 61 T N -1.668 113.058 114.554 0.287 0.000 2.907 61 T HA 0.711 5.062 4.350 0.000 0.000 0.292 61 T C -0.570 174.198 174.700 0.113 0.000 1.043 61 T CA -0.679 61.542 62.100 0.202 0.000 1.003 61 T CB 1.320 70.293 68.868 0.175 0.000 1.084 61 T HN 0.840 nan 8.240 nan 0.000 0.483 62 c N 1.631 120.260 118.600 0.048 0.000 2.712 62 c HA 0.617 5.187 4.570 0.000 0.000 0.308 62 c C 0.235 174.368 174.090 0.071 0.000 1.201 62 c CA -0.959 55.335 56.329 -0.059 0.000 1.554 62 c CB 1.781 44.032 42.510 -0.432 0.000 2.117 62 c HN 1.150 nan 8.230 nan 0.000 0.480 63 K N 1.781 122.211 120.400 0.050 0.000 2.504 63 K HA -0.055 4.265 4.320 0.000 0.000 0.278 63 K C 1.115 177.857 176.600 0.236 0.000 1.025 63 K CA 0.484 56.830 56.287 0.098 0.000 1.093 63 K CB 0.554 33.084 32.500 0.051 0.000 0.873 63 K HN 0.617 nan 8.250 nan 0.000 0.483 64 Q N 1.005 120.933 119.800 0.215 0.000 2.291 64 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 64 Q C 1.527 177.601 176.000 0.123 0.000 0.970 64 Q CA 1.386 57.302 55.803 0.188 0.000 0.876 64 Q CB 0.151 28.904 28.738 0.025 0.000 0.935 64 Q HN 0.713 nan 8.270 nan 0.000 0.455 65 S N -0.055 115.709 115.700 0.107 0.000 2.593 65 S HA 0.115 4.585 4.470 0.000 0.000 0.217 65 S C 1.075 175.726 174.600 0.085 0.000 0.966 65 S CA -0.447 57.792 58.200 0.065 0.000 0.914 65 S CB -0.662 62.560 63.200 0.037 0.000 0.776 65 S HN 0.364 nan 8.310 nan 0.000 0.523 66 I N -0.238 120.423 120.570 0.151 0.000 2.793 66 I HA 0.675 4.845 4.170 0.000 0.000 0.313 66 I C 0.308 176.519 176.117 0.157 0.000 0.998 66 I CA -1.113 60.254 61.300 0.112 0.000 1.140 66 I CB 1.646 39.675 38.000 0.048 0.000 1.327 66 I HN 0.123 nan 8.210 nan 0.000 0.491 67 S N 2.491 118.239 115.700 0.080 0.000 2.608 67 S HA 0.150 4.620 4.470 0.000 0.000 0.261 67 S C 0.654 175.288 174.600 0.057 0.000 1.314 67 S CA -0.309 57.935 58.200 0.073 0.000 0.992 67 S CB 1.248 64.469 63.200 0.035 0.000 0.935 67 S HN 0.829 nan 8.310 nan 0.000 0.564 68 Q N 0.509 120.328 119.800 0.033 0.000 2.230 68 Q HA -0.074 4.267 4.340 0.000 0.000 0.202 68 Q C 2.457 178.383 176.000 -0.124 0.000 0.963 68 Q CA 1.393 57.140 55.803 -0.094 0.000 0.866 68 Q CB -0.254 28.370 28.738 -0.189 0.000 0.931 68 Q HN 0.974 nan 8.270 nan 0.000 0.452 69 S N 0.507 116.189 115.700 -0.031 0.000 2.406 69 S HA -0.135 4.335 4.470 0.000 0.000 0.228 69 S C 1.411 175.992 174.600 -0.032 0.000 1.020 69 S CA 1.070 59.267 58.200 -0.007 0.000 0.965 69 S CB -0.056 63.158 63.200 0.024 0.000 0.798 69 S HN 0.171 nan 8.310 nan 0.000 0.488 70 D N 1.096 121.472 120.400 -0.041 0.000 2.097 70 D HA -0.059 4.582 4.640 0.000 0.000 0.197 70 D C 2.216 178.457 176.300 -0.098 0.000 0.984 70 D CA 1.073 55.044 54.000 -0.049 0.000 0.826 70 D CB -0.805 39.977 40.800 -0.029 0.000 0.973 70 D HN 0.495 nan 8.370 nan 0.000 0.460 71 c N 0.368 118.852 118.600 -0.193 0.000 2.413 71 c HA -0.161 4.409 4.570 0.000 0.000 0.276 71 c C 2.752 176.730 174.090 -0.188 0.000 1.236 71 c CA 1.785 57.932 56.329 -0.304 0.000 1.735 71 c CB -1.123 40.971 42.510 -0.692 0.000 2.031 71 c HN 0.324 nan 8.230 nan 0.000 0.474 72 T N 0.669 115.135 114.554 -0.146 0.000 2.788 72 T HA -0.079 4.272 4.350 0.000 0.000 0.268 72 T C 2.023 176.706 174.700 -0.027 0.000 1.044 72 T CA 1.714 63.779 62.100 -0.060 0.000 1.139 72 T CB -0.434 68.430 68.868 -0.008 0.000 0.867 72 T HN 0.727 nan 8.240 nan 0.000 0.454 73 A N 0.143 122.945 122.820 -0.031 0.000 1.898 73 A HA -0.058 4.262 4.320 0.000 0.000 0.214 73 A C 2.679 180.257 177.584 -0.010 0.000 1.183 73 A CA 1.184 53.214 52.037 -0.011 0.000 0.622 73 A CB -1.329 17.667 19.000 -0.007 0.000 0.824 73 A HN 0.598 nan 8.150 nan 0.000 0.444 74 c N -0.369 118.215 118.600 -0.025 0.000 2.436 74 c HA -0.065 4.505 4.570 0.000 0.000 0.277 74 c C 2.639 176.726 174.090 -0.006 0.000 1.241 74 c CA 1.231 57.551 56.329 -0.014 0.000 1.721 74 c CB -1.517 40.977 42.510 -0.027 0.000 2.043 74 c HN 0.603 nan 8.230 nan 0.000 0.472 75 L N 0.682 121.894 121.223 -0.018 0.000 2.079 75 L HA -0.139 4.201 4.340 0.000 0.000 0.210 75 L C 2.717 179.594 176.870 0.012 0.000 1.081 75 L CA 1.878 56.717 54.840 -0.003 0.000 0.752 75 L CB -0.624 41.434 42.059 -0.003 0.000 0.896 75 L HN 0.382 nan 8.230 nan 0.000 0.433 76 S N -0.283 115.425 115.700 0.013 0.000 2.382 76 S HA -0.174 4.296 4.470 0.000 0.000 0.228 76 S C 1.801 176.418 174.600 0.027 0.000 1.027 76 S CA 1.316 59.530 58.200 0.023 0.000 0.991 76 S CB -0.410 62.803 63.200 0.022 0.000 0.823 76 S HN 0.485 nan 8.310 nan 0.000 0.469 77 N N 1.752 120.466 118.700 0.023 0.000 2.142 77 N HA -0.025 4.715 4.740 0.000 0.000 0.186 77 N C 1.763 177.295 175.510 0.038 0.000 1.023 77 N CA 0.953 54.021 53.050 0.030 0.000 0.852 77 N CB -0.382 38.121 38.487 0.028 0.000 0.998 77 N HN 0.381 nan 8.380 nan 0.000 0.424 78 L N 0.657 121.898 121.223 0.031 0.000 2.046 78 L HA -0.117 4.223 4.340 0.000 0.000 0.208 78 L C 2.331 179.217 176.870 0.027 0.000 1.077 78 L CA 0.823 55.680 54.840 0.030 0.000 0.747 78 L CB -0.198 41.865 42.059 0.007 0.000 0.896 78 L HN -0.020 nan 8.230 nan 0.000 0.432 79 V N 0.346 120.277 119.914 0.029 0.000 2.407 79 V HA -0.267 3.853 4.120 0.000 0.000 0.248 79 V C 2.034 178.191 176.094 0.104 0.000 1.055 79 V CA 1.769 64.094 62.300 0.042 0.000 1.049 79 V CB -0.688 31.161 31.823 0.045 0.000 0.662 79 V HN 0.544 nan 8.190 nan 0.000 0.455 80 N N -0.004 118.749 118.700 0.089 0.000 2.453 80 N HA -0.069 4.671 4.740 0.000 0.000 0.183 80 N C 1.819 177.402 175.510 0.122 0.000 1.041 80 N CA 0.948 54.061 53.050 0.104 0.000 0.900 80 N CB -0.176 38.347 38.487 0.061 0.000 0.961 80 N HN 0.497 nan 8.380 nan 0.000 0.443 81 R N -0.246 120.314 120.500 0.099 0.000 2.225 81 R HA 0.266 4.607 4.340 0.000 0.000 0.194 81 R C 1.973 178.326 176.300 0.089 0.000 0.957 81 R CA -0.143 56.008 56.100 0.085 0.000 1.042 81 R CB 0.039 30.374 30.300 0.059 0.000 1.004 81 R HN 0.134 nan 8.270 nan 0.000 0.509 82 I N 0.848 121.448 120.570 0.050 0.000 2.194 82 I HA -0.306 3.864 4.170 0.000 0.000 0.246 82 I C 1.395 177.492 176.117 -0.034 0.000 1.093 82 I CA 1.622 62.903 61.300 -0.033 0.000 1.355 82 I CB 0.018 37.945 38.000 -0.122 0.000 1.046 82 I HN 0.015 nan 8.210 nan 0.000 0.413 83 F N 0.415 120.411 119.950 0.077 0.000 2.216 83 F HA -0.225 4.302 4.527 0.000 0.000 0.300 83 F C 2.901 178.730 175.800 0.050 0.000 1.085 83 F CA 1.523 59.566 58.000 0.072 0.000 1.326 83 F CB -0.795 38.218 39.000 0.023 0.000 1.027 83 F HN 0.229 nan 8.300 nan 0.000 0.497 84 S N 0.149 115.967 115.700 0.195 0.000 2.406 84 S HA -0.068 4.402 4.470 0.000 0.000 0.224 84 S C 1.945 176.569 174.600 0.040 0.000 1.030 84 S CA 0.677 58.937 58.200 0.099 0.000 0.958 84 S CB -0.806 62.434 63.200 0.067 0.000 0.811 84 S HN 0.389 nan 8.310 nan 0.000 0.489 85 I N 0.689 121.271 120.570 0.020 0.000 2.361 85 I HA -0.100 4.070 4.170 0.000 0.000 0.251 85 I C 1.672 177.782 176.117 -0.013 0.000 1.133 85 I CA 0.834 62.114 61.300 -0.033 0.000 1.413 85 I CB -0.315 37.669 38.000 -0.026 0.000 1.073 85 I HN 0.438 nan 8.210 nan 0.000 0.424 86 c N 0.073 118.684 118.600 0.019 0.000 3.336 86 c HA 0.268 4.838 4.570 0.000 0.000 0.291 86 c C 0.894 175.016 174.090 0.054 0.000 1.363 86 c CA -0.405 55.934 56.329 0.017 0.000 1.737 86 c CB -1.358 41.139 42.510 -0.021 0.000 2.274 86 c HN 0.626 nan 8.230 nan 0.000 0.663 87 N N 3.068 121.817 118.700 0.082 0.000 2.726 87 N HA -0.166 4.574 4.740 0.000 0.000 0.253 87 N C -0.482 175.116 175.510 0.147 0.000 1.059 87 N CA 0.824 53.933 53.050 0.099 0.000 0.701 87 N CB -1.603 36.919 38.487 0.057 0.000 0.899 87 N HN 0.622 nan 8.380 nan 0.000 0.548 88 N N -3.038 115.808 118.700 0.243 0.000 2.725 88 N HA -0.218 4.522 4.740 0.000 0.000 0.251 88 N C 0.009 175.680 175.510 0.268 0.000 1.031 88 N CA 1.227 54.473 53.050 0.327 0.000 0.720 88 N CB -1.563 37.065 38.487 0.236 0.000 0.930 88 N HN 0.730 nan 8.380 nan 0.000 0.543 89 A N 0.413 123.382 122.820 0.249 0.000 2.351 89 A HA 0.497 4.817 4.320 0.000 0.000 0.257 89 A C 1.813 179.583 177.584 0.309 0.000 1.087 89 A CA -0.275 51.871 52.037 0.182 0.000 0.798 89 A CB 0.284 19.317 19.000 0.055 0.000 1.033 89 A HN 0.440 nan 8.150 nan 0.000 0.488 90 I N -0.875 119.810 120.570 0.190 0.000 3.176 90 I HA 0.318 4.488 4.170 0.000 0.000 0.275 90 I C 0.757 177.001 176.117 0.211 0.000 1.298 90 I CA 0.704 62.121 61.300 0.195 0.000 1.445 90 I CB -0.384 37.605 38.000 -0.018 0.000 1.075 90 I HN 0.502 nan 8.210 nan 0.000 0.482 91 G N 0.685 109.488 108.800 0.004 0.000 2.759 91 G HA2 0.747 4.707 3.960 0.000 0.000 0.297 91 G HA3 0.747 4.707 3.960 0.000 0.000 0.297 91 G C -1.708 172.863 174.900 -0.548 0.000 1.434 91 G CA -0.067 44.851 45.100 -0.304 0.000 0.980 91 G HN 0.454 nan 8.290 nan 0.000 0.531 92 A N 1.523 123.806 122.820 -0.894 0.000 2.604 92 A HA 0.927 5.247 4.320 0.000 0.000 0.295 92 A C -0.909 176.348 177.584 -0.544 0.000 1.067 92 A CA -0.853 50.783 52.037 -0.668 0.000 0.683 92 A CB 1.775 20.340 19.000 -0.724 0.000 1.281 92 A HN 0.711 nan 8.150 nan 0.000 0.407 93 R N 0.432 120.741 120.500 -0.318 0.000 2.483 93 R HA 0.597 4.937 4.340 0.000 0.000 0.303 93 R C -1.723 174.489 176.300 -0.147 0.000 0.987 93 R CA -0.430 55.522 56.100 -0.247 0.000 0.881 93 R CB 2.249 32.566 30.300 0.028 0.000 1.177 93 R HN 0.446 nan 8.270 nan 0.000 0.451 94 V N 3.206 122.947 119.914 -0.288 0.000 2.444 94 V HA 0.265 4.385 4.120 0.000 0.000 0.294 94 V C -0.650 175.437 176.094 -0.012 0.000 1.022 94 V CA -0.767 61.488 62.300 -0.076 0.000 0.850 94 V CB 1.844 33.658 31.823 -0.014 0.000 0.992 94 V HN 0.598 nan 8.190 nan 0.000 0.426 95 Q N 4.685 124.531 119.800 0.077 0.000 2.372 95 Q HA 0.615 4.955 4.340 0.000 0.000 0.259 95 Q C -1.113 174.829 176.000 -0.097 0.000 0.993 95 Q CA -0.101 55.769 55.803 0.112 0.000 0.854 95 Q CB 1.218 30.008 28.738 0.087 0.000 1.231 95 Q HN 0.717 nan 8.270 nan 0.000 0.462 96 L N 3.218 124.438 121.223 -0.005 0.000 2.431 96 L HA 0.342 4.682 4.340 0.000 0.000 0.260 96 L C 1.278 178.139 176.870 -0.014 0.000 1.098 96 L CA -0.835 53.997 54.840 -0.014 0.000 0.800 96 L CB 0.620 42.705 42.059 0.043 0.000 1.210 96 L HN 0.481 nan 8.230 nan 0.000 0.465 97 V N 0.254 120.160 119.914 -0.013 0.000 2.324 97 V HA -0.286 3.834 4.120 0.000 0.000 0.250 97 V C 1.447 177.542 176.094 0.001 0.000 1.060 97 V CA 2.065 64.358 62.300 -0.012 0.000 1.042 97 V CB -0.435 31.386 31.823 -0.002 0.000 0.650 97 V HN 0.803 nan 8.190 nan 0.000 0.450 98 D N -1.645 118.760 120.400 0.008 0.000 2.338 98 D HA 0.111 4.751 4.640 0.000 0.000 0.208 98 D C 0.629 176.934 176.300 0.008 0.000 0.997 98 D CA 0.904 54.906 54.000 0.004 0.000 0.880 98 D CB 0.311 41.106 40.800 -0.008 0.000 0.980 98 D HN 0.645 nan 8.370 nan 0.000 0.509 99 c N -1.332 117.286 118.600 0.029 0.000 3.108 99 c HA 0.867 5.438 4.570 0.000 0.000 0.321 99 c C -0.718 173.463 174.090 0.153 0.000 1.357 99 c CA -1.369 54.996 56.329 0.061 0.000 1.562 99 c CB 1.221 43.741 42.510 0.017 0.000 2.003 99 c HN 0.106 nan 8.230 nan 0.000 0.460 100 F N 0.012 119.956 119.950 -0.010 0.000 2.641 100 F HA 0.844 5.371 4.527 0.000 0.000 0.308 100 F C -1.695 174.118 175.800 0.021 0.000 1.105 100 F CA -1.098 56.899 58.000 -0.004 0.000 0.964 100 F CB 1.183 40.180 39.000 -0.006 0.000 1.294 100 F HN 0.691 nan 8.300 nan 0.000 0.442 101 I N 5.078 125.148 120.570 -0.832 0.000 2.548 101 I HA 0.311 4.481 4.170 0.000 0.000 0.287 101 I C -1.402 174.173 176.117 -0.904 0.000 1.103 101 I CA -0.551 60.360 61.300 -0.647 0.000 1.049 101 I CB 2.139 40.000 38.000 -0.232 0.000 1.232 101 I HN 0.651 nan 8.210 nan 0.000 0.429 102 Q N 6.701 126.105 119.800 -0.661 0.000 2.337 102 Q HA 0.521 4.861 4.340 0.000 0.000 0.266 102 Q C -1.933 174.004 176.000 -0.105 0.000 1.023 102 Q CA -0.710 54.834 55.803 -0.431 0.000 0.829 102 Q CB 2.238 30.803 28.738 -0.288 0.000 1.306 102 Q HN 0.594 nan 8.270 nan 0.000 0.449 103 Y N 0.925 121.125 120.300 -0.167 0.000 2.499 103 Y HA 0.746 5.296 4.550 0.000 0.000 0.347 103 Y C -1.141 174.757 175.900 -0.004 0.000 0.987 103 Y CA -0.947 57.148 58.100 -0.007 0.000 1.044 103 Y CB 1.712 40.166 38.460 -0.010 0.000 1.245 103 Y HN 0.448 nan 8.280 nan 0.000 0.461 104 E N 1.878 122.298 120.200 0.366 0.000 2.429 104 E HA 0.220 4.570 4.350 0.000 0.000 0.276 104 E C -1.031 175.838 176.600 0.449 0.000 0.953 104 E CA -0.944 55.621 56.400 0.274 0.000 0.787 104 E CB 2.157 31.936 29.700 0.132 0.000 1.307 104 E HN 0.894 nan 8.360 nan 0.000 0.458 105 Q N 0.565 120.513 119.800 0.247 0.000 2.212 105 Q HA 0.184 4.524 4.340 0.000 0.000 0.213 105 Q C 0.107 176.231 176.000 0.206 0.000 0.874 105 Q CA 0.177 56.077 55.803 0.161 0.000 0.965 105 Q CB 0.655 29.242 28.738 -0.250 0.000 1.074 105 Q HN 0.177 nan 8.270 nan 0.000 0.473 106 R N 0.476 121.117 120.500 0.235 0.000 2.561 106 R HA 0.180 4.520 4.340 0.000 0.000 0.266 106 R C -0.954 175.207 176.300 -0.233 0.000 1.091 106 R CA -0.296 55.818 56.100 0.024 0.000 0.927 106 R CB 1.436 31.737 30.300 0.002 0.000 1.240 106 R HN 0.142 nan 8.270 nan 0.000 0.449 107 S N 3.983 119.135 115.700 -0.914 0.000 2.552 107 S HA 0.270 4.740 4.470 0.000 0.000 0.289 107 S C -0.049 174.382 174.600 -0.281 0.000 1.304 107 S CA -0.157 57.377 58.200 -1.110 0.000 1.063 107 S CB -0.006 62.577 63.200 -1.029 0.000 0.848 107 S HN 0.431 nan 8.310 nan 0.000 0.499 108 F N 0.000 119.808 119.950 -0.237 0.000 2.286 108 F HA 0.000 4.527 4.527 0.000 0.000 0.279 108 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 108 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 108 F HN 0.000 nan 8.300 nan 0.000 0.574