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 2npt_1_C DATA FIRST_RESID 3 DATA SEQUENCE SMALGPFPAM ENQVLVIRIK IPNSGAVDWT VHXXXQLLFR DVLDVIGQVL DATA SEQUENCE PEATTTAFEY EDEDGDRITV RSDEEMKAML SYYYSTVMEQ QVNGQLIEPL DATA SEQUENCE QIFPRA 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 M N 1.881 121.479 119.600 -0.003 0.000 2.383 4 M HA 0.866 5.346 4.480 -0.000 0.000 0.325 4 M C -0.188 176.111 176.300 -0.002 0.000 1.092 4 M CA -0.418 54.880 55.300 -0.003 0.000 0.961 4 M CB 1.442 34.040 32.600 -0.003 0.000 1.672 4 M HN 1.202 nan 8.290 nan 0.000 0.438 5 A N 2.822 125.640 122.820 -0.003 0.000 2.556 5 A HA 0.834 5.153 4.320 -0.000 0.000 0.294 5 A C -0.937 176.646 177.584 -0.001 0.000 1.091 5 A CA -0.786 51.250 52.037 -0.001 0.000 0.704 5 A CB 1.369 20.369 19.000 -0.000 0.000 1.300 5 A HN 0.845 nan 8.150 nan 0.000 0.406 6 L N 1.787 123.012 121.223 0.003 0.000 2.525 6 L HA 0.287 4.627 4.340 -0.000 0.000 0.278 6 L C 1.486 178.356 176.870 0.001 0.000 1.218 6 L CA 0.149 54.991 54.840 0.004 0.000 0.878 6 L CB 0.299 42.367 42.059 0.015 0.000 1.127 6 L HN 0.959 nan 8.230 nan 0.000 0.492 7 G N 3.718 112.513 108.800 -0.009 0.000 2.664 7 G HA2 0.245 4.205 3.960 -0.000 0.000 0.242 7 G HA3 0.245 4.205 3.960 -0.000 0.000 0.242 7 G C -2.095 172.800 174.900 -0.008 0.000 1.225 7 G CA -0.749 44.340 45.100 -0.018 0.000 0.849 7 G HN 0.538 nan 8.290 nan 0.000 0.581 8 P HA 0.156 nan 4.420 nan 0.000 0.271 8 P C -0.462 176.844 177.300 0.010 0.000 1.218 8 P CA -0.458 62.647 63.100 0.009 0.000 0.780 8 P CB 0.717 32.408 31.700 -0.015 0.000 0.901 9 F N 3.612 123.524 119.950 -0.063 0.000 2.563 9 F HA 0.148 4.675 4.527 -0.000 0.000 0.363 9 F C -1.697 174.031 175.800 -0.119 0.000 1.123 9 F CA -1.522 56.437 58.000 -0.068 0.000 1.307 9 F CB -0.337 38.632 39.000 -0.052 0.000 1.115 9 F HN 0.249 nan 8.300 nan 0.000 0.592 10 P HA 0.209 nan 4.420 nan 0.000 0.260 10 P C -1.203 175.771 177.300 -0.543 0.000 1.172 10 P CA 0.568 63.412 63.100 -0.427 0.000 0.760 10 P CB 0.350 31.823 31.700 -0.379 0.000 0.773 11 A N 3.205 125.538 122.820 -0.812 0.000 2.586 11 A HA 0.401 4.721 4.320 -0.000 0.000 0.290 11 A C 0.887 178.010 177.584 -0.769 0.000 1.086 11 A CA -0.655 50.727 52.037 -1.090 0.000 0.665 11 A CB 0.385 19.145 19.000 -0.399 0.000 1.279 11 A HN 0.378 nan 8.150 nan 0.000 0.423 12 M N -0.162 119.160 119.600 -0.463 0.000 2.202 12 M HA -0.184 4.295 4.480 -0.000 0.000 0.262 12 M C 1.407 177.647 176.300 -0.100 0.000 1.063 12 M CA 2.062 57.296 55.300 -0.110 0.000 1.097 12 M CB -0.391 32.211 32.600 0.004 0.000 1.382 12 M HN 0.904 nan 8.290 nan 0.000 0.413 13 E N 0.489 120.618 120.200 -0.119 0.000 2.268 13 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 13 E C 1.083 177.637 176.600 -0.076 0.000 0.995 13 E CA 1.258 57.613 56.400 -0.075 0.000 0.836 13 E CB -0.259 29.404 29.700 -0.062 0.000 0.763 13 E HN 0.713 nan 8.360 nan 0.000 0.491 14 N N -0.925 117.709 118.700 -0.111 0.000 2.159 14 N HA 0.070 4.810 4.740 -0.000 0.000 0.217 14 N C -0.405 175.058 175.510 -0.079 0.000 1.223 14 N CA -0.210 52.785 53.050 -0.091 0.000 0.896 14 N CB 0.701 39.128 38.487 -0.100 0.000 1.064 14 N HN -0.086 nan 8.380 nan 0.000 0.518 15 Q N 0.163 119.923 119.800 -0.068 0.000 2.284 15 Q HA 0.438 4.778 4.340 -0.000 0.000 0.269 15 Q C -1.823 174.199 176.000 0.037 0.000 1.026 15 Q CA -0.669 55.131 55.803 -0.005 0.000 0.831 15 Q CB 2.356 31.111 28.738 0.029 0.000 1.322 15 Q HN 0.049 nan 8.270 nan 0.000 0.419 16 V N 4.211 124.143 119.914 0.030 0.000 2.508 16 V HA 0.216 4.336 4.120 -0.000 0.000 0.281 16 V C -0.226 175.891 176.094 0.039 0.000 1.041 16 V CA -0.290 62.017 62.300 0.013 0.000 1.016 16 V CB 0.875 32.691 31.823 -0.011 0.000 0.984 16 V HN 0.742 nan 8.190 nan 0.000 0.478 17 L N 7.541 128.764 121.223 0.000 0.000 2.292 17 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 17 L C -0.329 176.429 176.870 -0.187 0.000 1.065 17 L CA 0.369 55.185 54.840 -0.041 0.000 0.806 17 L CB 1.553 43.569 42.059 -0.072 0.000 1.175 17 L HN 0.403 nan 8.230 nan 0.000 0.431 18 V N 6.809 126.615 119.914 -0.180 0.000 2.448 18 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 18 V C 0.054 175.979 176.094 -0.281 0.000 1.025 18 V CA -0.462 61.715 62.300 -0.204 0.000 0.859 18 V CB 1.504 33.267 31.823 -0.100 0.000 0.988 18 V HN 0.618 nan 8.190 nan 0.000 0.431 19 I N 4.955 125.347 120.570 -0.295 0.000 2.339 19 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 19 I C 0.300 176.346 176.117 -0.119 0.000 0.994 19 I CA -0.420 60.720 61.300 -0.265 0.000 1.191 19 I CB 1.344 39.179 38.000 -0.275 0.000 1.343 19 I HN 0.546 nan 8.210 nan 0.000 0.458 20 R N 7.642 128.049 120.500 -0.155 0.000 2.215 20 R HA 0.511 4.851 4.340 -0.000 0.000 0.336 20 R C -0.993 175.206 176.300 -0.169 0.000 0.996 20 R CA -0.480 55.548 56.100 -0.120 0.000 0.847 20 R CB 0.568 30.797 30.300 -0.118 0.000 1.127 20 R HN 0.602 nan 8.270 nan 0.000 0.465 21 I N 5.377 125.875 120.570 -0.119 0.000 2.301 21 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 21 I C 0.263 176.293 176.117 -0.145 0.000 1.046 21 I CA -0.285 60.927 61.300 -0.147 0.000 1.282 21 I CB 1.096 39.041 38.000 -0.091 0.000 1.409 21 I HN 0.367 nan 8.210 nan 0.000 0.484 22 K N 7.520 127.780 120.400 -0.234 0.000 2.273 22 K HA 0.442 4.762 4.320 -0.000 0.000 0.287 22 K C -0.371 176.225 176.600 -0.007 0.000 1.089 22 K CA -0.425 55.777 56.287 -0.142 0.000 0.909 22 K CB 1.156 33.506 32.500 -0.250 0.000 1.123 22 K HN 0.517 nan 8.250 nan 0.000 0.473 23 I N 5.300 125.879 120.570 0.015 0.000 2.365 23 I HA 0.170 4.339 4.170 -0.000 0.000 0.291 23 I C -2.049 174.106 176.117 0.063 0.000 1.004 23 I CA -2.593 58.729 61.300 0.036 0.000 1.311 23 I CB 1.005 39.010 38.000 0.009 0.000 1.401 23 I HN 0.184 nan 8.210 nan 0.000 0.491 24 P HA 0.029 nan 4.420 nan 0.000 0.260 24 P C -0.152 177.178 177.300 0.050 0.000 1.185 24 P CA 0.425 63.568 63.100 0.073 0.000 0.763 24 P CB 0.055 31.793 31.700 0.063 0.000 0.776 25 N N 1.024 119.754 118.700 0.050 0.000 2.708 25 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 25 N C 0.087 175.614 175.510 0.029 0.000 1.123 25 N CA 1.750 54.821 53.050 0.036 0.000 0.739 25 N CB -1.876 36.628 38.487 0.028 0.000 1.113 25 N HN 0.340 nan 8.380 nan 0.000 0.561 26 S N -2.444 113.274 115.700 0.031 0.000 2.661 26 S HA 0.574 5.044 4.470 -0.000 0.000 0.275 26 S C 0.889 175.498 174.600 0.015 0.000 1.075 26 S CA 0.106 58.318 58.200 0.019 0.000 1.251 26 S CB 1.634 64.843 63.200 0.014 0.000 1.167 26 S HN 0.984 nan 8.310 nan 0.000 0.648 27 G N 1.503 110.315 108.800 0.021 0.000 2.500 27 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 27 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 27 G C -0.822 174.080 174.900 0.003 0.000 1.283 27 G CA -0.410 44.698 45.100 0.014 0.000 0.960 27 G HN 1.070 nan 8.290 nan 0.000 0.528 28 A N -1.606 121.209 122.820 -0.008 0.000 2.454 28 A HA 0.917 5.237 4.320 -0.000 0.000 0.302 28 A C -0.645 176.924 177.584 -0.024 0.000 1.079 28 A CA -0.050 51.971 52.037 -0.026 0.000 0.731 28 A CB 2.234 21.212 19.000 -0.036 0.000 1.299 28 A HN 1.944 nan 8.150 nan 0.000 0.413 29 V N 1.610 121.505 119.914 -0.031 0.000 2.604 29 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 29 V C -1.196 174.897 176.094 -0.002 0.000 1.043 29 V CA -0.671 61.618 62.300 -0.019 0.000 0.888 29 V CB 2.020 33.824 31.823 -0.032 0.000 0.995 29 V HN 0.881 nan 8.190 nan 0.000 0.429 30 D N 3.368 123.779 120.400 0.019 0.000 2.329 30 D HA 0.241 4.881 4.640 -0.000 0.000 0.232 30 D C -0.906 175.469 176.300 0.125 0.000 1.088 30 D CA -0.130 53.894 54.000 0.040 0.000 0.835 30 D CB 1.394 42.202 40.800 0.013 0.000 1.078 30 D HN 0.536 nan 8.370 nan 0.000 0.495 31 W N 3.628 124.872 121.300 -0.093 0.000 2.291 31 W HA 0.286 4.946 4.660 -0.000 0.000 0.312 31 W C -0.672 175.803 176.519 -0.075 0.000 1.061 31 W CA -0.988 56.306 57.345 -0.085 0.000 1.296 31 W CB 0.557 29.953 29.460 -0.107 0.000 1.223 31 W HN 0.032 nan 8.180 nan 0.000 0.421 32 T N 6.155 120.773 114.554 0.106 0.000 2.723 32 T HA 0.269 4.619 4.350 -0.000 0.000 0.297 32 T C -0.037 174.559 174.700 -0.174 0.000 0.925 32 T CA -0.305 61.751 62.100 -0.075 0.000 1.030 32 T CB 0.522 69.391 68.868 0.003 0.000 0.905 32 T HN 0.157 nan 8.240 nan 0.000 0.502 33 V N 3.502 123.162 119.914 -0.424 0.000 2.498 33 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 33 V C 1.258 177.262 176.094 -0.151 0.000 1.048 33 V CA -0.544 61.454 62.300 -0.503 0.000 0.967 33 V CB -0.052 31.316 31.823 -0.758 0.000 0.988 33 V HN 1.107 nan 8.190 nan 0.000 0.473 39 L N 2.214 123.466 121.223 0.048 0.000 2.281 39 L HA 0.782 5.122 4.340 -0.000 0.000 0.285 39 L C -0.727 176.209 176.870 0.111 0.000 1.074 39 L CA -0.450 54.429 54.840 0.066 0.000 0.817 39 L CB 0.775 42.841 42.059 0.012 0.000 1.168 39 L HN 0.760 nan 8.230 nan 0.000 0.434 40 L N 4.609 125.915 121.223 0.139 0.000 2.344 40 L HA 0.302 4.642 4.340 -0.000 0.000 0.272 40 L C 0.840 177.856 176.870 0.244 0.000 1.035 40 L CA -0.650 54.296 54.840 0.176 0.000 0.807 40 L CB 1.260 43.404 42.059 0.141 0.000 1.237 40 L HN 0.641 nan 8.230 nan 0.000 0.442 41 F N 1.748 121.788 119.950 0.150 0.000 2.091 41 F HA -0.213 4.313 4.527 -0.000 0.000 0.299 41 F C 2.432 178.353 175.800 0.202 0.000 1.103 41 F CA 1.682 59.805 58.000 0.205 0.000 1.228 41 F CB -0.050 39.031 39.000 0.135 0.000 0.984 41 F HN 0.428 nan 8.300 nan 0.000 0.477 42 R N 0.744 121.240 120.500 -0.006 0.000 2.152 42 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 42 R C 1.808 178.061 176.300 -0.079 0.000 1.117 42 R CA 1.353 57.378 56.100 -0.125 0.000 0.981 42 R CB -1.182 29.123 30.300 0.008 0.000 0.870 42 R HN 0.410 nan 8.270 nan 0.000 0.451 43 D N 0.072 120.486 120.400 0.024 0.000 2.144 43 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 43 D C 2.004 178.336 176.300 0.053 0.000 0.978 43 D CA 0.818 54.858 54.000 0.066 0.000 0.833 43 D CB -0.040 40.866 40.800 0.178 0.000 0.961 43 D HN -0.021 nan 8.370 nan 0.000 0.470 44 V N 1.307 121.282 119.914 0.101 0.000 2.307 44 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 44 V C 2.694 178.721 176.094 -0.111 0.000 1.045 44 V CA 1.026 63.373 62.300 0.079 0.000 1.024 44 V CB -0.488 31.375 31.823 0.067 0.000 0.651 44 V HN 0.191 nan 8.190 nan 0.000 0.449 45 L N -0.134 120.983 121.223 -0.176 0.000 2.079 45 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 45 L C 2.405 179.182 176.870 -0.155 0.000 1.081 45 L CA 1.620 56.353 54.840 -0.178 0.000 0.752 45 L CB -0.807 41.075 42.059 -0.295 0.000 0.896 45 L HN 0.362 nan 8.230 nan 0.000 0.433 46 D N -0.290 120.013 120.400 -0.161 0.000 2.117 46 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 46 D C 2.322 178.489 176.300 -0.222 0.000 0.987 46 D CA 1.105 55.011 54.000 -0.156 0.000 0.829 46 D CB -0.157 40.565 40.800 -0.131 0.000 0.961 46 D HN 0.095 nan 8.370 nan 0.000 0.460 47 V N 1.228 120.935 119.914 -0.346 0.000 2.358 47 V HA -0.197 3.922 4.120 -0.000 0.000 0.246 47 V C 2.538 178.429 176.094 -0.337 0.000 1.047 47 V CA 0.986 62.983 62.300 -0.506 0.000 1.035 47 V CB -0.324 30.852 31.823 -1.077 0.000 0.658 47 V HN 0.193 nan 8.190 nan 0.000 0.452 48 I N 0.882 121.303 120.570 -0.250 0.000 2.208 48 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 48 I C 2.581 178.633 176.117 -0.109 0.000 1.097 48 I CA 1.845 63.057 61.300 -0.146 0.000 1.363 48 I CB -0.967 36.986 38.000 -0.078 0.000 1.051 48 I HN 0.431 nan 8.210 nan 0.000 0.413 49 G N -0.113 108.623 108.800 -0.107 0.000 2.448 49 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 49 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 49 G C 1.568 176.415 174.900 -0.088 0.000 1.127 49 G CA 0.434 45.486 45.100 -0.080 0.000 0.766 49 G HN 0.436 nan 8.290 nan 0.000 0.552 50 Q N -0.303 119.423 119.800 -0.124 0.000 2.096 50 Q HA 0.003 4.343 4.340 -0.000 0.000 0.197 50 Q C 2.840 178.777 176.000 -0.105 0.000 0.964 50 Q CA 1.507 57.239 55.803 -0.119 0.000 0.838 50 Q CB -0.127 28.515 28.738 -0.159 0.000 0.906 50 Q HN 0.512 nan 8.270 nan 0.000 0.444 51 V N -1.892 117.951 119.914 -0.119 0.000 3.129 51 V HA 0.040 4.160 4.120 -0.000 0.000 0.259 51 V C 0.837 176.895 176.094 -0.060 0.000 1.116 51 V CA 0.502 62.747 62.300 -0.092 0.000 1.127 51 V CB 0.034 31.793 31.823 -0.108 0.000 0.742 51 V HN 0.164 nan 8.190 nan 0.000 0.474 52 L N 2.773 123.963 121.223 -0.054 0.000 2.637 52 L HA 0.582 4.921 4.340 -0.000 0.000 0.241 52 L C -1.599 175.254 176.870 -0.029 0.000 1.398 52 L CA -2.031 52.791 54.840 -0.031 0.000 0.895 52 L CB 1.022 43.070 42.059 -0.017 0.000 1.183 52 L HN 0.052 nan 8.230 nan 0.000 0.497 53 P HA -0.070 nan 4.420 nan 0.000 0.229 53 P C 0.414 177.703 177.300 -0.019 0.000 1.160 53 P CA 1.010 64.092 63.100 -0.030 0.000 0.777 53 P CB 0.489 32.169 31.700 -0.032 0.000 0.814 54 E N -0.687 119.505 120.200 -0.013 0.000 2.476 54 E HA 0.332 4.682 4.350 -0.000 0.000 0.196 54 E C 0.378 176.978 176.600 -0.001 0.000 1.029 54 E CA -0.329 56.067 56.400 -0.007 0.000 0.896 54 E CB 0.531 30.229 29.700 -0.005 0.000 1.012 54 E HN 0.169 nan 8.360 nan 0.000 0.475 55 A N 0.765 123.585 122.820 0.000 0.000 2.355 55 A HA 0.537 4.857 4.320 -0.000 0.000 0.324 55 A C -0.208 177.381 177.584 0.008 0.000 1.117 55 A CA -0.521 51.521 52.037 0.008 0.000 0.785 55 A CB 1.361 20.370 19.000 0.015 0.000 1.254 55 A HN -0.052 nan 8.150 nan 0.000 0.453 56 T N 2.137 116.699 114.554 0.014 0.000 2.744 56 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 56 T C -0.305 174.414 174.700 0.031 0.000 0.957 56 T CA 0.137 62.247 62.100 0.017 0.000 1.002 56 T CB 0.746 69.624 68.868 0.017 0.000 0.919 56 T HN 0.558 nan 8.240 nan 0.000 0.468 57 T N 2.272 116.846 114.554 0.035 0.000 2.815 57 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 57 T C 1.341 176.083 174.700 0.071 0.000 1.000 57 T CA -0.724 61.413 62.100 0.061 0.000 0.958 57 T CB 1.228 70.136 68.868 0.066 0.000 0.944 57 T HN 0.726 nan 8.240 nan 0.000 0.442 58 T N -0.255 114.356 114.554 0.095 0.000 3.040 58 T HA 0.659 5.009 4.350 -0.000 0.000 0.250 58 T C 0.577 175.405 174.700 0.213 0.000 1.058 58 T CA 0.112 62.285 62.100 0.122 0.000 0.988 58 T CB 0.318 69.246 68.868 0.100 0.000 0.993 58 T HN 0.713 nan 8.240 nan 0.000 0.519 59 A N 0.902 123.846 122.820 0.207 0.000 2.557 59 A HA 0.774 5.094 4.320 -0.000 0.000 0.292 59 A C -1.786 175.962 177.584 0.274 0.000 1.139 59 A CA -1.234 50.934 52.037 0.218 0.000 0.665 59 A CB 0.793 19.845 19.000 0.088 0.000 1.285 59 A HN 0.652 nan 8.150 nan 0.000 0.433 60 F N -1.545 118.561 119.950 0.261 0.000 2.662 60 F HA 0.856 5.383 4.527 -0.000 0.000 0.312 60 F C -0.676 175.277 175.800 0.256 0.000 1.113 60 F CA -0.805 57.334 58.000 0.231 0.000 0.951 60 F CB 1.150 40.275 39.000 0.209 0.000 1.344 60 F HN 0.583 nan 8.300 nan 0.000 0.462 61 E N 0.590 121.113 120.200 0.539 0.000 2.244 61 E HA 0.504 4.854 4.350 -0.000 0.000 0.266 61 E C -1.806 175.190 176.600 0.660 0.000 0.914 61 E CA -1.014 55.641 56.400 0.425 0.000 0.794 61 E CB 2.848 32.693 29.700 0.242 0.000 1.210 61 E HN 0.726 nan 8.360 nan 0.000 0.414 62 Y N -1.587 118.931 120.300 0.364 0.000 2.634 62 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 62 Y C -0.641 175.412 175.900 0.255 0.000 1.058 62 Y CA -1.324 56.993 58.100 0.361 0.000 1.081 62 Y CB 1.178 39.816 38.460 0.296 0.000 1.295 62 Y HN 0.396 nan 8.280 nan 0.000 0.487 63 E N 2.202 122.617 120.200 0.359 0.000 2.174 63 E HA 0.159 4.509 4.350 -0.000 0.000 0.282 63 E C -1.036 175.672 176.600 0.181 0.000 0.992 63 E CA -0.778 55.717 56.400 0.158 0.000 0.803 63 E CB 0.776 30.609 29.700 0.221 0.000 1.090 63 E HN 0.760 nan 8.360 nan 0.000 0.396 64 D N 3.174 123.519 120.400 -0.091 0.000 2.511 64 D HA -0.079 4.561 4.640 -0.000 0.000 0.276 64 D C 1.083 177.299 176.300 -0.140 0.000 1.220 64 D CA -0.200 53.633 54.000 -0.279 0.000 1.077 64 D CB 0.317 40.886 40.800 -0.386 0.000 1.126 64 D HN 0.556 nan 8.370 nan 0.000 0.583 65 E N -0.239 119.804 120.200 -0.261 0.000 2.265 65 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 65 E C 0.253 176.867 176.600 0.024 0.000 0.996 65 E CA 1.068 57.490 56.400 0.036 0.000 0.832 65 E CB -0.381 29.369 29.700 0.084 0.000 0.756 65 E HN 0.425 nan 8.360 nan 0.000 0.491 66 D N 0.545 120.924 120.400 -0.035 0.000 2.340 66 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 66 D C 1.063 177.351 176.300 -0.019 0.000 1.039 66 D CA 0.982 54.967 54.000 -0.025 0.000 0.866 66 D CB 0.416 41.188 40.800 -0.048 0.000 0.913 66 D HN 0.441 nan 8.370 nan 0.000 0.523 67 G N 1.379 110.173 108.800 -0.010 0.000 2.148 67 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 67 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 67 G C -0.201 174.673 174.900 -0.044 0.000 0.981 67 G CA -0.095 45.003 45.100 -0.004 0.000 0.670 67 G HN 0.197 nan 8.290 nan 0.000 0.528 68 D N 0.275 120.628 120.400 -0.079 0.000 2.302 68 D HA 0.383 5.023 4.640 -0.000 0.000 0.248 68 D C 0.904 177.114 176.300 -0.151 0.000 1.094 68 D CA -0.264 53.669 54.000 -0.111 0.000 0.897 68 D CB 0.577 41.303 40.800 -0.123 0.000 1.200 68 D HN 0.072 nan 8.370 nan 0.000 0.429 69 R N 2.062 122.471 120.500 -0.151 0.000 2.316 69 R HA 0.248 4.588 4.340 -0.000 0.000 0.314 69 R C -0.239 175.931 176.300 -0.217 0.000 1.069 69 R CA -0.403 55.594 56.100 -0.173 0.000 0.959 69 R CB 0.470 30.675 30.300 -0.157 0.000 0.987 69 R HN 0.349 nan 8.270 nan 0.000 0.446 70 I N 2.971 123.323 120.570 -0.363 0.000 2.362 70 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 70 I C 0.542 176.506 176.117 -0.253 0.000 0.994 70 I CA -0.519 60.522 61.300 -0.432 0.000 1.158 70 I CB 1.528 38.989 38.000 -0.899 0.000 1.315 70 I HN 0.307 nan 8.210 nan 0.000 0.451 71 T N 5.854 120.329 114.554 -0.131 0.000 2.806 71 T HA 0.474 4.824 4.350 -0.000 0.000 0.290 71 T C 0.152 174.793 174.700 -0.098 0.000 0.966 71 T CA -0.316 61.740 62.100 -0.072 0.000 1.060 71 T CB 1.558 70.387 68.868 -0.064 0.000 0.927 71 T HN 0.249 nan 8.240 nan 0.000 0.485 72 V N 5.064 124.860 119.914 -0.196 0.000 2.384 72 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 72 V C 0.727 176.510 176.094 -0.518 0.000 1.020 72 V CA -0.591 61.501 62.300 -0.348 0.000 0.850 72 V CB 1.516 33.050 31.823 -0.482 0.000 0.987 72 V HN 0.844 nan 8.190 nan 0.000 0.436 73 R N 2.222 122.357 120.500 -0.609 0.000 2.549 73 R HA 0.305 4.645 4.340 -0.000 0.000 0.344 73 R C 0.164 175.733 176.300 -1.218 0.000 0.979 73 R CA 0.127 55.759 56.100 -0.780 0.000 1.140 73 R CB 1.147 31.259 30.300 -0.313 0.000 1.377 73 R HN 0.773 nan 8.270 nan 0.000 0.541 74 S N -1.654 113.355 115.700 -1.152 0.000 2.615 74 S HA 0.246 4.716 4.470 -0.000 0.000 0.269 74 S C -0.182 174.208 174.600 -0.350 0.000 1.161 74 S CA -0.941 56.850 58.200 -0.681 0.000 0.817 74 S CB 1.853 64.871 63.200 -0.304 0.000 1.131 74 S HN -0.153 nan 8.310 nan 0.000 0.467 75 D N 0.839 121.193 120.400 -0.078 0.000 2.144 75 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 75 D C 1.531 177.845 176.300 0.023 0.000 0.984 75 D CA 1.508 55.540 54.000 0.055 0.000 0.834 75 D CB -0.045 40.812 40.800 0.095 0.000 0.955 75 D HN 0.790 nan 8.370 nan 0.000 0.465 76 E N 0.736 120.926 120.200 -0.016 0.000 2.085 76 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 76 E C 1.767 178.367 176.600 0.000 0.000 0.994 76 E CA 1.004 57.401 56.400 -0.005 0.000 0.801 76 E CB 0.178 29.866 29.700 -0.020 0.000 0.743 76 E HN 0.307 nan 8.360 nan 0.000 0.453 77 E N -0.328 119.849 120.200 -0.038 0.000 2.107 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 77 E C 2.133 178.760 176.600 0.046 0.000 0.982 77 E CA 0.804 57.199 56.400 -0.008 0.000 0.809 77 E CB 0.005 29.657 29.700 -0.080 0.000 0.756 77 E HN 0.299 nan 8.360 nan 0.000 0.459 78 M N 0.965 120.597 119.600 0.052 0.000 2.108 78 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 78 M C 2.336 178.695 176.300 0.098 0.000 1.066 78 M CA 1.460 56.840 55.300 0.133 0.000 1.107 78 M CB -0.690 32.034 32.600 0.207 0.000 1.356 78 M HN 0.027 nan 8.290 nan 0.000 0.406 79 K N 0.333 120.783 120.400 0.083 0.000 2.032 79 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 79 K C 1.915 178.568 176.600 0.089 0.000 1.048 79 K CA 1.698 58.033 56.287 0.082 0.000 0.927 79 K CB -0.061 32.476 32.500 0.062 0.000 0.712 79 K HN 0.238 nan 8.250 nan 0.000 0.441 80 A N 1.604 124.475 122.820 0.085 0.000 1.930 80 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 80 A C 2.172 179.835 177.584 0.133 0.000 1.175 80 A CA 1.579 53.683 52.037 0.111 0.000 0.627 80 A CB -0.507 18.559 19.000 0.111 0.000 0.815 80 A HN 0.543 nan 8.150 nan 0.000 0.443 81 M N -0.408 119.213 119.600 0.035 0.000 2.067 81 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 81 M C 1.980 178.256 176.300 -0.041 0.000 1.069 81 M CA 1.834 56.981 55.300 -0.255 0.000 1.117 81 M CB -0.320 31.960 32.600 -0.532 0.000 1.334 81 M HN 0.410 nan 8.290 nan 0.000 0.407 82 L N -0.644 120.609 121.223 0.049 0.000 2.079 82 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 82 L C 2.724 179.779 176.870 0.310 0.000 1.081 82 L CA 1.523 56.477 54.840 0.190 0.000 0.752 82 L CB -0.866 41.327 42.059 0.223 0.000 0.896 82 L HN 0.447 nan 8.230 nan 0.000 0.433 83 S N -0.784 115.054 115.700 0.229 0.000 2.359 83 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 83 S C 2.079 176.812 174.600 0.222 0.000 1.035 83 S CA 1.422 59.750 58.200 0.213 0.000 1.018 83 S CB -0.375 62.903 63.200 0.131 0.000 0.876 83 S HN 0.496 nan 8.310 nan 0.000 0.448 84 Y N 0.849 121.226 120.300 0.128 0.000 2.145 84 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 84 Y C 2.130 178.106 175.900 0.126 0.000 1.145 84 Y CA 1.954 60.131 58.100 0.129 0.000 1.148 84 Y CB -1.178 37.380 38.460 0.163 0.000 0.981 84 Y HN 0.473 nan 8.280 nan 0.000 0.507 85 Y N -0.331 119.836 120.300 -0.223 0.000 2.128 85 Y HA -0.327 4.223 4.550 -0.000 0.000 0.284 85 Y C 1.978 177.672 175.900 -0.343 0.000 1.154 85 Y CA 2.144 60.018 58.100 -0.376 0.000 1.149 85 Y CB -1.218 37.032 38.460 -0.351 0.000 0.976 85 Y HN 0.205 nan 8.280 nan 0.000 0.505 86 Y N -0.025 120.158 120.300 -0.195 0.000 2.352 86 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 86 Y C 2.770 178.653 175.900 -0.029 0.000 1.136 86 Y CA 1.479 59.466 58.100 -0.188 0.000 1.227 86 Y CB -0.671 37.832 38.460 0.073 0.000 0.991 86 Y HN 0.115 nan 8.280 nan 0.000 0.545 87 S N -0.753 115.048 115.700 0.168 0.000 2.370 87 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 87 S C 2.286 176.843 174.600 -0.072 0.000 1.033 87 S CA 1.935 60.230 58.200 0.158 0.000 1.011 87 S CB -0.803 62.435 63.200 0.064 0.000 0.852 87 S HN 0.727 nan 8.310 nan 0.000 0.457 88 T N 0.342 114.701 114.554 -0.325 0.000 2.821 88 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 88 T C 1.757 176.273 174.700 -0.306 0.000 1.046 88 T CA 1.173 63.077 62.100 -0.327 0.000 1.139 88 T CB -0.706 67.916 68.868 -0.411 0.000 0.871 88 T HN 0.174 nan 8.240 nan 0.000 0.454 89 V N 1.381 121.028 119.914 -0.446 0.000 2.295 89 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 89 V C 2.721 178.683 176.094 -0.219 0.000 1.049 89 V CA 2.197 64.275 62.300 -0.370 0.000 1.024 89 V CB -0.795 30.769 31.823 -0.432 0.000 0.648 89 V HN 0.465 nan 8.190 nan 0.000 0.447 90 M N 0.420 119.898 119.600 -0.203 0.000 2.117 90 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 90 M C 2.083 178.320 176.300 -0.105 0.000 1.065 90 M CA 2.229 57.408 55.300 -0.203 0.000 1.114 90 M CB -0.559 31.875 32.600 -0.278 0.000 1.361 90 M HN 0.433 nan 8.290 nan 0.000 0.408 91 E N -0.664 119.495 120.200 -0.069 0.000 2.051 91 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 91 E C 1.989 178.556 176.600 -0.054 0.000 0.991 91 E CA 1.780 58.154 56.400 -0.042 0.000 0.799 91 E CB -0.163 29.519 29.700 -0.030 0.000 0.748 91 E HN 0.721 nan 8.360 nan 0.000 0.449 92 Q N 0.012 119.765 119.800 -0.079 0.000 2.050 92 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 92 Q C 2.380 178.342 176.000 -0.062 0.000 0.980 92 Q CA 1.697 57.459 55.803 -0.068 0.000 0.840 92 Q CB -0.086 28.601 28.738 -0.085 0.000 0.898 92 Q HN 0.397 nan 8.270 nan 0.000 0.424 93 Q N -0.034 119.718 119.800 -0.081 0.000 2.077 93 Q HA -0.186 4.153 4.340 -0.000 0.000 0.206 93 Q C 2.332 178.299 176.000 -0.054 0.000 0.989 93 Q CA 2.139 57.898 55.803 -0.072 0.000 0.853 93 Q CB -0.346 28.334 28.738 -0.097 0.000 0.907 93 Q HN 0.455 nan 8.270 nan 0.000 0.418 94 V N -1.985 117.898 119.914 -0.052 0.000 2.548 94 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 94 V C 0.864 176.944 176.094 -0.024 0.000 1.055 94 V CA 1.937 64.216 62.300 -0.035 0.000 1.065 94 V CB -0.529 31.278 31.823 -0.026 0.000 0.681 94 V HN 0.260 nan 8.190 nan 0.000 0.462 95 N N 1.143 119.829 118.700 -0.024 0.000 2.313 95 N HA 0.388 5.127 4.740 -0.000 0.000 0.207 95 N C 1.188 176.688 175.510 -0.016 0.000 1.141 95 N CA 0.531 53.572 53.050 -0.016 0.000 0.830 95 N CB 0.343 38.823 38.487 -0.012 0.000 1.008 95 N HN 0.730 nan 8.380 nan 0.000 0.481 96 G N 0.308 109.096 108.800 -0.021 0.000 2.249 96 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.273 96 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.273 96 G C -0.097 174.792 174.900 -0.017 0.000 1.036 96 G CA 0.185 45.274 45.100 -0.019 0.000 0.824 96 G HN 0.286 nan 8.290 nan 0.000 0.504 97 Q N -2.326 117.461 119.800 -0.021 0.000 2.193 97 Q HA 0.825 5.165 4.340 -0.000 0.000 0.246 97 Q C 0.976 176.962 176.000 -0.022 0.000 0.959 97 Q CA -0.160 55.632 55.803 -0.019 0.000 0.904 97 Q CB 1.521 30.248 28.738 -0.019 0.000 1.238 97 Q HN 1.770 nan 8.270 nan 0.000 0.469 98 L N 0.900 122.114 121.223 -0.016 0.000 2.397 98 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 98 L C 0.498 177.357 176.870 -0.019 0.000 1.148 98 L CA -0.617 54.213 54.840 -0.015 0.000 0.825 98 L CB -0.378 41.676 42.059 -0.008 0.000 1.117 98 L HN 0.726 nan 8.230 nan 0.000 0.456 99 I N 2.841 123.397 120.570 -0.023 0.000 2.421 99 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 99 I C 0.552 176.669 176.117 -0.000 0.000 1.089 99 I CA -0.436 60.846 61.300 -0.029 0.000 1.354 99 I CB 0.304 38.285 38.000 -0.032 0.000 1.413 99 I HN 0.679 nan 8.210 nan 0.000 0.513 100 E N 8.709 128.916 120.200 0.011 0.000 2.354 100 E HA 0.288 4.638 4.350 -0.000 0.000 0.269 100 E C -1.952 174.710 176.600 0.103 0.000 1.036 100 E CA -1.785 54.642 56.400 0.044 0.000 0.876 100 E CB 0.317 30.048 29.700 0.051 0.000 1.009 100 E HN 0.364 nan 8.360 nan 0.000 0.416 101 P HA 0.039 nan 4.420 nan 0.000 0.273 101 P C -0.186 177.043 177.300 -0.117 0.000 1.250 101 P CA -0.652 62.428 63.100 -0.033 0.000 0.793 101 P CB 0.639 32.290 31.700 -0.080 0.000 1.011 102 L N 1.313 122.228 121.223 -0.514 0.000 2.369 102 L HA 0.214 4.554 4.340 -0.000 0.000 0.279 102 L C 0.233 176.905 176.870 -0.329 0.000 1.108 102 L CA 0.074 54.501 54.840 -0.689 0.000 0.852 102 L CB -0.553 40.763 42.059 -1.239 0.000 1.169 102 L HN 0.356 nan 8.230 nan 0.000 0.452 103 Q N 5.713 125.411 119.800 -0.169 0.000 2.278 103 Q HA 0.617 4.957 4.340 -0.000 0.000 0.257 103 Q C -0.799 175.064 176.000 -0.228 0.000 0.928 103 Q CA -0.476 55.200 55.803 -0.211 0.000 0.932 103 Q CB 1.047 29.689 28.738 -0.161 0.000 1.221 103 Q HN 0.784 nan 8.270 nan 0.000 0.434 104 I N -0.303 120.051 120.570 -0.361 0.000 2.846 104 I HA 0.640 4.810 4.170 -0.000 0.000 0.307 104 I C -1.391 174.460 176.117 -0.443 0.000 1.053 104 I CA -1.234 59.940 61.300 -0.210 0.000 1.050 104 I CB 1.830 39.745 38.000 -0.142 0.000 1.239 104 I HN 0.457 nan 8.210 nan 0.000 0.439 105 F N 2.729 122.782 119.950 0.172 0.000 2.496 105 F HA 0.558 5.085 4.527 -0.000 0.000 0.341 105 F C -2.491 173.420 175.800 0.185 0.000 1.134 105 F CA -2.229 55.853 58.000 0.137 0.000 0.968 105 F CB 1.660 40.732 39.000 0.119 0.000 1.205 105 F HN 0.201 nan 8.300 nan 0.000 0.436 106 P HA 0.158 nan 4.420 nan 0.000 0.269 106 P C -0.748 176.684 177.300 0.221 0.000 1.215 106 P CA -0.365 62.881 63.100 0.244 0.000 0.780 106 P CB 0.783 32.565 31.700 0.138 0.000 0.898 107 R N 2.038 122.657 120.500 0.198 0.000 2.574 107 R HA 0.645 4.985 4.340 -0.000 0.000 0.288 107 R C -0.465 175.900 176.300 0.108 0.000 1.004 107 R CA -0.763 55.419 56.100 0.138 0.000 0.895 107 R CB 1.722 32.099 30.300 0.130 0.000 1.191 107 R HN 0.562 nan 8.270 nan 0.000 0.444 108 A N 0.000 122.866 122.820 0.077 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 108 A CA 0.000 52.073 52.037 0.061 0.000 0.836 108 A CB 0.000 19.026 19.000 0.043 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486