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 43ca_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPSS LAMSVGQKVT MScKSSSNQK NYLAWYQQKP GQSPKLLVYF DATA SEQUENCE ASTRESGVPD RFIGSGSGTD FTLTISSVQA EDQADYFcQQ HYRAPRTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.313 176.300 0.022 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.807 40.800 0.011 0.000 0.688 2 V N 1.551 121.480 119.914 0.025 0.000 2.405 2 V HA 0.288 4.408 4.120 -0.000 0.000 0.264 2 V C 0.816 176.929 176.094 0.032 0.000 1.048 2 V CA -0.523 61.802 62.300 0.041 0.000 0.966 2 V CB 1.153 33.014 31.823 0.063 0.000 1.015 2 V HN 0.048 nan 8.190 nan 0.000 0.477 3 V N 7.192 127.128 119.914 0.037 0.000 2.555 3 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 3 V C 0.372 176.494 176.094 0.046 0.000 1.044 3 V CA -0.105 62.219 62.300 0.039 0.000 1.026 3 V CB 1.191 33.038 31.823 0.040 0.000 0.981 3 V HN 0.712 nan 8.190 nan 0.000 0.480 4 M N 4.411 124.040 119.600 0.048 0.000 2.072 4 M HA 0.379 4.859 4.480 -0.000 0.000 0.331 4 M C -0.263 176.081 176.300 0.074 0.000 1.004 4 M CA -0.166 55.166 55.300 0.053 0.000 0.952 4 M CB 1.026 33.644 32.600 0.030 0.000 1.511 4 M HN 0.527 nan 8.290 nan 0.000 0.422 5 T N 3.687 118.289 114.554 0.079 0.000 2.779 5 T HA 0.510 4.860 4.350 -0.000 0.000 0.280 5 T C -0.015 174.749 174.700 0.106 0.000 0.987 5 T CA -0.592 61.561 62.100 0.088 0.000 0.966 5 T CB 1.608 70.522 68.868 0.076 0.000 0.933 5 T HN 0.490 nan 8.240 nan 0.000 0.442 6 Q N 1.809 121.681 119.800 0.121 0.000 2.274 6 Q HA 0.679 5.019 4.340 -0.000 0.000 0.260 6 Q C -0.257 175.823 176.000 0.132 0.000 0.974 6 Q CA -0.917 54.976 55.803 0.150 0.000 0.876 6 Q CB 1.990 30.835 28.738 0.178 0.000 1.297 6 Q HN 0.797 nan 8.270 nan 0.000 0.446 7 T N -1.070 113.568 114.554 0.141 0.000 2.933 7 T HA 0.643 4.993 4.350 -0.000 0.000 0.305 7 T C -2.805 171.953 174.700 0.097 0.000 1.092 7 T CA -1.826 60.335 62.100 0.103 0.000 1.008 7 T CB 2.041 70.957 68.868 0.080 0.000 1.102 7 T HN 0.276 nan 8.240 nan 0.000 0.469 8 P HA 0.354 nan 4.420 nan 0.000 0.284 8 P C 0.734 178.073 177.300 0.065 0.000 1.292 8 P CA -0.614 62.521 63.100 0.058 0.000 0.800 8 P CB 0.860 32.584 31.700 0.040 0.000 1.188 9 S N -0.916 114.818 115.700 0.056 0.000 2.402 9 S HA -0.005 4.465 4.470 -0.000 0.000 0.229 9 S C 0.987 175.616 174.600 0.048 0.000 1.021 9 S CA 0.894 59.128 58.200 0.056 0.000 0.974 9 S CB -0.638 62.592 63.200 0.049 0.000 0.800 9 S HN 0.786 nan 8.310 nan 0.000 0.484 10 S N 0.431 116.157 115.700 0.042 0.000 2.552 10 S HA 0.696 5.166 4.470 -0.000 0.000 0.272 10 S C -1.246 173.372 174.600 0.030 0.000 1.150 10 S CA -1.269 56.954 58.200 0.038 0.000 0.849 10 S CB 1.492 64.712 63.200 0.033 0.000 1.113 10 S HN 0.661 nan 8.310 nan 0.000 0.458 11 L N -0.986 120.253 121.223 0.027 0.000 2.506 11 L HA 1.029 5.369 4.340 -0.000 0.000 0.257 11 L C -1.019 175.860 176.870 0.015 0.000 0.964 11 L CA -1.276 53.574 54.840 0.016 0.000 0.836 11 L CB 1.518 43.581 42.059 0.006 0.000 1.384 11 L HN 1.046 nan 8.230 nan 0.000 0.410 12 A N 4.059 126.884 122.820 0.010 0.000 2.303 12 A HA 0.919 5.239 4.320 -0.000 0.000 0.320 12 A C -0.414 177.170 177.584 -0.000 0.000 1.192 12 A CA -0.611 51.432 52.037 0.009 0.000 0.821 12 A CB 1.295 20.301 19.000 0.010 0.000 1.188 12 A HN 0.719 nan 8.150 nan 0.000 0.492 13 M N 0.647 120.245 119.600 -0.003 0.000 2.755 13 M HA 0.557 5.037 4.480 -0.000 0.000 0.298 13 M C -0.306 175.988 176.300 -0.010 0.000 1.251 13 M CA -0.449 54.843 55.300 -0.014 0.000 0.817 13 M CB 1.850 34.433 32.600 -0.027 0.000 1.760 13 M HN 0.566 nan 8.290 nan 0.000 0.473 14 S N 0.269 115.959 115.700 -0.016 0.000 2.536 14 S HA 0.631 5.100 4.470 -0.000 0.000 0.298 14 S C -0.438 174.150 174.600 -0.020 0.000 1.083 14 S CA -0.789 57.403 58.200 -0.013 0.000 0.995 14 S CB 2.022 65.214 63.200 -0.013 0.000 1.058 14 S HN 0.431 nan 8.310 nan 0.000 0.488 15 V N 2.201 122.106 119.914 -0.015 0.000 2.843 15 V HA 0.266 4.386 4.120 -0.000 0.000 0.305 15 V C 1.672 177.748 176.094 -0.029 0.000 1.120 15 V CA 1.379 63.667 62.300 -0.020 0.000 1.254 15 V CB -0.502 31.314 31.823 -0.011 0.000 0.901 15 V HN 1.346 nan 8.190 nan 0.000 0.503 16 G N 2.446 111.222 108.800 -0.040 0.000 2.284 16 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.247 16 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.247 16 G C 0.222 175.089 174.900 -0.054 0.000 1.012 16 G CA 0.427 45.500 45.100 -0.045 0.000 0.618 16 G HN 0.745 nan 8.290 nan 0.000 0.521 17 Q N 0.267 120.034 119.800 -0.054 0.000 2.382 17 Q HA 0.482 4.822 4.340 -0.000 0.000 0.229 17 Q C 0.261 176.211 176.000 -0.083 0.000 1.006 17 Q CA -0.109 55.659 55.803 -0.060 0.000 0.916 17 Q CB 0.834 29.543 28.738 -0.049 0.000 1.235 17 Q HN 0.327 nan 8.270 nan 0.000 0.512 18 K N 1.187 121.537 120.400 -0.083 0.000 2.262 18 K HA 0.307 4.627 4.320 -0.000 0.000 0.282 18 K C -1.216 175.318 176.600 -0.110 0.000 1.066 18 K CA -0.314 55.910 56.287 -0.105 0.000 0.901 18 K CB 0.666 33.112 32.500 -0.091 0.000 1.089 18 K HN 0.331 nan 8.250 nan 0.000 0.476 19 V N 3.187 123.013 119.914 -0.147 0.000 2.617 19 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 19 V C -0.273 175.720 176.094 -0.168 0.000 1.048 19 V CA -0.601 61.607 62.300 -0.153 0.000 0.964 19 V CB 1.756 33.462 31.823 -0.194 0.000 1.004 19 V HN 0.877 nan 8.190 nan 0.000 0.466 20 T N 5.472 119.942 114.554 -0.139 0.000 3.011 20 T HA 0.632 4.981 4.350 -0.000 0.000 0.303 20 T C -0.603 174.037 174.700 -0.100 0.000 0.997 20 T CA -0.499 61.526 62.100 -0.126 0.000 1.007 20 T CB 1.192 70.013 68.868 -0.078 0.000 1.017 20 T HN 0.738 nan 8.240 nan 0.000 0.443 21 M N 0.634 120.162 119.600 -0.120 0.000 2.386 21 M HA 0.753 5.233 4.480 -0.000 0.000 0.293 21 M C -1.019 175.353 176.300 0.121 0.000 1.120 21 M CA -0.828 54.464 55.300 -0.015 0.000 0.909 21 M CB 2.154 34.740 32.600 -0.024 0.000 1.661 21 M HN 0.319 nan 8.290 nan 0.000 0.452 22 S N 1.563 117.389 115.700 0.211 0.000 2.654 22 S HA 0.741 5.211 4.470 -0.000 0.000 0.283 22 S C -0.800 174.042 174.600 0.403 0.000 1.180 22 S CA -0.690 57.691 58.200 0.303 0.000 1.021 22 S CB 1.848 65.151 63.200 0.173 0.000 1.018 22 S HN 0.869 nan 8.310 nan 0.000 0.532 23 c N 2.255 121.086 118.600 0.386 0.000 2.642 23 c HA 0.634 5.204 4.570 -0.000 0.000 0.344 23 c C -1.627 172.610 174.090 0.244 0.000 1.110 23 c CA -0.657 55.814 56.329 0.236 0.000 1.298 23 c CB 0.015 42.515 42.510 -0.016 0.000 1.827 23 c HN 0.940 nan 8.230 nan 0.000 0.467 24 K N 4.080 124.581 120.400 0.167 0.000 2.443 24 K HA 0.619 4.939 4.320 -0.000 0.000 0.252 24 K C -0.506 176.170 176.600 0.128 0.000 0.933 24 K CA -0.196 56.184 56.287 0.155 0.000 0.792 24 K CB 2.335 34.892 32.500 0.094 0.000 1.185 24 K HN 0.814 nan 8.250 nan 0.000 0.425 25 S N -0.212 115.577 115.700 0.150 0.000 2.565 25 S HA 0.117 4.587 4.470 -0.000 0.000 0.290 25 S C 1.055 175.700 174.600 0.075 0.000 1.150 25 S CA -0.753 57.512 58.200 0.107 0.000 1.058 25 S CB 1.594 64.870 63.200 0.127 0.000 1.032 25 S HN 0.644 nan 8.310 nan 0.000 0.510 26 S N 1.680 117.415 115.700 0.059 0.000 2.547 26 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 26 S C 1.185 175.811 174.600 0.043 0.000 0.980 26 S CA 0.544 58.771 58.200 0.046 0.000 0.941 26 S CB -1.068 62.157 63.200 0.042 0.000 0.763 26 S HN 1.172 nan 8.310 nan 0.000 0.532 27 S N 1.675 117.431 115.700 0.093 0.000 2.194 27 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 27 S C 0.965 175.601 174.600 0.060 0.000 1.176 27 S CA 1.823 60.064 58.200 0.069 0.000 1.694 27 S CB -1.659 61.582 63.200 0.068 0.000 2.249 27 S HN 0.972 nan 8.310 nan 0.000 0.601 28 N N -0.132 118.615 118.700 0.077 0.000 2.143 28 N HA 0.135 4.875 4.740 -0.000 0.000 0.229 28 N C -0.385 175.129 175.510 0.007 0.000 1.294 28 N CA 0.417 53.488 53.050 0.035 0.000 0.883 28 N CB -0.107 38.398 38.487 0.030 0.000 1.148 28 N HN 0.264 nan 8.380 nan 0.000 0.511 29 Q N 0.119 119.943 119.800 0.040 0.000 2.451 29 Q HA -0.195 4.145 4.340 -0.000 0.000 0.305 29 Q C -1.038 174.955 176.000 -0.011 0.000 1.345 29 Q CA 1.110 56.927 55.803 0.023 0.000 0.854 29 Q CB -1.885 26.854 28.738 0.002 0.000 1.162 29 Q HN 0.653 nan 8.270 nan 0.000 0.440 30 K N 0.694 121.098 120.400 0.008 0.000 2.316 30 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 30 K C -0.065 176.590 176.600 0.092 0.000 0.934 30 K CA -0.761 55.470 56.287 -0.094 0.000 0.802 30 K CB 1.294 33.528 32.500 -0.443 0.000 1.171 30 K HN 0.024 nan 8.250 nan 0.000 0.426 31 N N 2.298 121.065 118.700 0.112 0.000 2.422 31 N HA 0.135 4.875 4.740 -0.000 0.000 0.266 31 N C -1.032 174.569 175.510 0.151 0.000 1.007 31 N CA -0.221 52.949 53.050 0.201 0.000 0.941 31 N CB 0.743 39.401 38.487 0.284 0.000 1.115 31 N HN 0.414 nan 8.380 nan 0.000 0.492 32 Y N 2.382 122.777 120.300 0.159 0.000 2.636 32 Y HA 0.275 4.824 4.550 -0.001 0.000 0.334 32 Y C -0.039 175.832 175.900 -0.048 0.000 1.286 32 Y CA -0.332 57.851 58.100 0.139 0.000 1.688 32 Y CB 0.159 38.779 38.460 0.266 0.000 1.662 32 Y HN 0.370 nan 8.280 nan 0.000 0.465 33 L N 1.994 123.132 121.223 -0.143 0.000 2.438 33 L HA 0.891 5.231 4.340 -0.000 0.000 0.270 33 L C -0.940 175.751 176.870 -0.298 0.000 0.972 33 L CA -0.538 54.104 54.840 -0.328 0.000 0.831 33 L CB 1.450 43.017 42.059 -0.821 0.000 1.273 33 L HN 0.330 nan 8.230 nan 0.000 0.405 34 A N 3.608 126.268 122.820 -0.267 0.000 2.337 34 A HA 0.830 5.150 4.320 -0.000 0.000 0.331 34 A C -1.923 175.411 177.584 -0.417 0.000 1.137 34 A CA -0.409 51.428 52.037 -0.334 0.000 0.807 34 A CB 0.798 19.575 19.000 -0.372 0.000 1.250 34 A HN 0.743 nan 8.150 nan 0.000 0.468 35 W N 0.296 121.368 121.300 -0.379 0.000 2.739 35 W HA 0.648 5.308 4.660 -0.001 0.000 0.331 35 W C -1.333 175.018 176.519 -0.279 0.000 1.049 35 W CA 0.063 57.329 57.345 -0.131 0.000 1.234 35 W CB 1.825 31.288 29.460 0.005 0.000 1.404 35 W HN 0.651 nan 8.180 nan 0.000 0.477 36 Y N 1.020 121.607 120.300 0.479 0.000 2.570 36 Y HA 0.475 5.025 4.550 -0.000 0.000 0.345 36 Y C -0.160 175.904 175.900 0.274 0.000 1.014 36 Y CA -1.432 56.864 58.100 0.327 0.000 1.063 36 Y CB 2.066 40.718 38.460 0.319 0.000 1.272 36 Y HN 0.289 nan 8.280 nan 0.000 0.477 37 Q N 1.831 121.768 119.800 0.228 0.000 2.365 37 Q HA 0.454 4.794 4.340 -0.000 0.000 0.269 37 Q C -1.726 174.248 176.000 -0.044 0.000 1.061 37 Q CA -0.909 54.801 55.803 -0.154 0.000 0.816 37 Q CB 2.332 30.916 28.738 -0.258 0.000 1.325 37 Q HN 0.826 nan 8.270 nan 0.000 0.446 38 Q N 3.132 122.853 119.800 -0.132 0.000 2.275 38 Q HA 0.361 4.700 4.340 -0.000 0.000 0.266 38 Q C -1.561 174.402 176.000 -0.061 0.000 1.002 38 Q CA -0.437 55.365 55.803 -0.002 0.000 0.761 38 Q CB 1.645 30.501 28.738 0.197 0.000 1.255 38 Q HN 0.522 nan 8.270 nan 0.000 0.446 39 K N 3.267 123.644 120.400 -0.039 0.000 2.087 39 K HA 0.471 4.791 4.320 -0.000 0.000 0.255 39 K C -2.477 174.120 176.600 -0.005 0.000 0.988 39 K CA -1.925 54.346 56.287 -0.026 0.000 0.915 39 K CB 0.854 33.344 32.500 -0.016 0.000 1.043 39 K HN 0.378 nan 8.250 nan 0.000 0.457 40 P HA -0.064 nan 4.420 nan 0.000 0.261 40 P C 0.100 177.401 177.300 0.002 0.000 1.183 40 P CA 1.006 64.109 63.100 0.005 0.000 0.761 40 P CB 0.311 32.015 31.700 0.007 0.000 0.785 41 G N 1.936 110.736 108.800 -0.000 0.000 2.221 41 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.265 41 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.265 41 G C -0.166 174.729 174.900 -0.008 0.000 1.041 41 G CA -0.202 44.895 45.100 -0.005 0.000 0.807 41 G HN 0.586 nan 8.290 nan 0.000 0.502 42 Q N -0.673 119.122 119.800 -0.008 0.000 2.456 42 Q HA 0.631 4.970 4.340 -0.000 0.000 0.283 42 Q C 0.169 176.159 176.000 -0.016 0.000 1.084 42 Q CA -0.370 55.427 55.803 -0.010 0.000 0.801 42 Q CB 1.920 30.656 28.738 -0.004 0.000 1.434 42 Q HN 0.566 nan 8.270 nan 0.000 0.419 43 S N 0.340 116.027 115.700 -0.021 0.000 2.603 43 S HA 0.495 4.964 4.470 -0.000 0.000 0.268 43 S C -2.382 172.210 174.600 -0.014 0.000 1.317 43 S CA -1.052 57.127 58.200 -0.036 0.000 1.012 43 S CB 0.332 63.510 63.200 -0.038 0.000 0.926 43 S HN 0.256 nan 8.310 nan 0.000 0.539 44 P HA 0.284 nan 4.420 nan 0.000 0.272 44 P C -0.890 176.468 177.300 0.097 0.000 1.240 44 P CA -0.501 62.628 63.100 0.048 0.000 0.791 44 P CB 0.298 31.993 31.700 -0.008 0.000 0.978 45 K N 1.088 121.586 120.400 0.163 0.000 2.427 45 K HA 0.559 4.878 4.320 -0.000 0.000 0.252 45 K C -1.074 175.674 176.600 0.247 0.000 0.931 45 K CA -1.133 55.249 56.287 0.158 0.000 0.793 45 K CB 1.208 33.742 32.500 0.056 0.000 1.211 45 K HN 0.176 nan 8.250 nan 0.000 0.426 46 L N 4.365 125.728 121.223 0.233 0.000 2.462 46 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 46 L C -0.111 176.750 176.870 -0.016 0.000 1.166 46 L CA 0.277 55.136 54.840 0.032 0.000 0.880 46 L CB 0.280 42.314 42.059 -0.041 0.000 1.142 46 L HN 0.938 nan 8.230 nan 0.000 0.473 47 L N 4.881 126.080 121.223 -0.041 0.000 2.467 47 L HA 0.297 4.637 4.340 -0.000 0.000 0.213 47 L C -0.378 176.510 176.870 0.030 0.000 1.053 47 L CA -0.004 54.807 54.840 -0.048 0.000 0.847 47 L CB 0.351 42.348 42.059 -0.105 0.000 1.075 47 L HN 0.433 nan 8.230 nan 0.000 0.479 48 V N -0.510 119.445 119.914 0.068 0.000 2.777 48 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 48 V C -1.303 174.849 176.094 0.095 0.000 1.112 48 V CA -0.848 61.515 62.300 0.104 0.000 0.917 48 V CB 1.657 33.570 31.823 0.151 0.000 1.018 48 V HN 0.130 nan 8.190 nan 0.000 0.426 49 Y N 1.179 121.405 120.300 -0.124 0.000 2.598 49 Y HA 0.894 5.444 4.550 -0.000 0.000 0.340 49 Y C -0.169 175.643 175.900 -0.147 0.000 1.038 49 Y CA -3.081 54.847 58.100 -0.286 0.000 1.100 49 Y CB 0.463 38.643 38.460 -0.468 0.000 1.281 49 Y HN 0.412 nan 8.280 nan 0.000 0.488 50 F N 0.451 120.315 119.950 -0.143 0.000 3.091 50 F HA -0.167 4.360 4.527 -0.000 0.000 0.288 50 F C 1.386 177.088 175.800 -0.163 0.000 0.907 50 F CA 1.256 59.113 58.000 -0.238 0.000 1.028 50 F CB -1.722 37.105 39.000 -0.289 0.000 1.022 50 F HN 1.195 nan 8.300 nan 0.000 0.665 51 A N -1.728 121.096 122.820 0.007 0.000 4.411 51 A HA -0.381 3.939 4.320 -0.000 0.000 0.252 51 A C 1.793 179.472 177.584 0.157 0.000 0.659 51 A CA 2.956 55.045 52.037 0.086 0.000 1.147 51 A CB -1.881 17.216 19.000 0.163 0.000 1.142 51 A HN 1.769 nan 8.150 nan 0.000 0.682 52 S N -3.558 112.179 115.700 0.062 0.000 2.733 52 S HA 0.349 4.818 4.470 -0.000 0.000 0.270 52 S C 0.277 174.836 174.600 -0.069 0.000 1.062 52 S CA 0.855 59.070 58.200 0.025 0.000 1.256 52 S CB -0.023 63.200 63.200 0.038 0.000 1.187 52 S HN 0.805 nan 8.310 nan 0.000 0.666 53 T N 3.733 118.167 114.554 -0.199 0.000 2.761 53 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 53 T C -0.125 174.381 174.700 -0.323 0.000 0.934 53 T CA -0.225 61.660 62.100 -0.358 0.000 1.091 53 T CB 0.730 69.155 68.868 -0.739 0.000 0.896 53 T HN 0.317 nan 8.240 nan 0.000 0.515 54 R N 2.553 122.979 120.500 -0.124 0.000 2.389 54 R HA 0.180 4.520 4.340 -0.000 0.000 0.295 54 R C 0.321 176.674 176.300 0.089 0.000 1.075 54 R CA -0.541 55.559 56.100 -0.000 0.000 1.005 54 R CB 0.581 30.899 30.300 0.031 0.000 0.987 54 R HN 0.608 nan 8.270 nan 0.000 0.452 55 E N 2.061 122.366 120.200 0.175 0.000 2.392 55 E HA 0.059 4.409 4.350 -0.000 0.000 0.259 55 E C -0.821 175.849 176.600 0.116 0.000 1.108 55 E CA -0.105 56.433 56.400 0.230 0.000 0.916 55 E CB 0.929 30.717 29.700 0.147 0.000 0.989 55 E HN 0.525 nan 8.360 nan 0.000 0.432 56 S N 1.873 117.633 115.700 0.099 0.000 2.558 56 S HA 0.344 4.813 4.470 -0.000 0.000 0.291 56 S C 1.093 175.719 174.600 0.044 0.000 1.306 56 S CA 0.501 58.739 58.200 0.063 0.000 1.056 56 S CB 0.348 63.577 63.200 0.049 0.000 0.836 56 S HN 0.946 nan 8.310 nan 0.000 0.504 57 G N 1.321 110.147 108.800 0.042 0.000 2.234 57 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 57 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 57 G C 0.142 175.066 174.900 0.040 0.000 0.987 57 G CA 0.051 45.172 45.100 0.036 0.000 0.625 57 G HN 0.753 nan 8.290 nan 0.000 0.532 58 V N 2.970 122.909 119.914 0.041 0.000 2.488 58 V HA 0.394 4.513 4.120 -0.000 0.000 0.277 58 V C -1.088 175.085 176.094 0.132 0.000 1.046 58 V CA -1.137 61.189 62.300 0.043 0.000 0.986 58 V CB 1.163 32.985 31.823 -0.002 0.000 0.989 58 V HN 0.150 nan 8.190 nan 0.000 0.475 59 P HA 0.027 nan 4.420 nan 0.000 0.267 59 P C 0.679 178.112 177.300 0.223 0.000 1.201 59 P CA -0.012 63.230 63.100 0.237 0.000 0.775 59 P CB 0.510 32.403 31.700 0.322 0.000 0.854 60 D N 1.612 122.073 120.400 0.102 0.000 2.219 60 D HA -0.140 4.499 4.640 -0.000 0.000 0.205 60 D C 1.744 178.042 176.300 -0.003 0.000 0.970 60 D CA 0.955 54.985 54.000 0.050 0.000 0.851 60 D CB 0.083 40.891 40.800 0.014 0.000 0.943 60 D HN 0.513 nan 8.370 nan 0.000 0.488 61 R N 0.296 120.750 120.500 -0.077 0.000 2.193 61 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 61 R C 0.483 176.544 176.300 -0.398 0.000 1.110 61 R CA 0.474 56.420 56.100 -0.256 0.000 0.988 61 R CB -0.567 29.523 30.300 -0.350 0.000 0.871 61 R HN -0.034 nan 8.270 nan 0.000 0.458 62 F N 1.900 121.816 119.950 -0.057 0.000 2.445 62 F HA 0.386 4.912 4.527 -0.000 0.000 0.359 62 F C 0.126 175.867 175.800 -0.099 0.000 1.101 62 F CA -0.618 57.328 58.000 -0.089 0.000 1.177 62 F CB 0.860 39.832 39.000 -0.048 0.000 1.110 62 F HN -0.109 nan 8.300 nan 0.000 0.522 63 I N 2.815 123.367 120.570 -0.031 0.000 2.478 63 I HA 0.422 4.592 4.170 -0.000 0.000 0.287 63 I C 0.173 176.237 176.117 -0.090 0.000 1.042 63 I CA -0.623 60.649 61.300 -0.047 0.000 1.067 63 I CB 1.945 39.905 38.000 -0.067 0.000 1.233 63 I HN 0.647 nan 8.210 nan 0.000 0.431 64 G N 3.783 112.556 108.800 -0.044 0.000 2.322 64 G HA2 0.630 4.590 3.960 -0.000 0.000 0.309 64 G HA3 0.630 4.590 3.960 -0.000 0.000 0.309 64 G C -0.339 174.609 174.900 0.080 0.000 1.121 64 G CA -0.209 44.886 45.100 -0.009 0.000 0.886 64 G HN 0.638 nan 8.290 nan 0.000 0.447 65 S N 0.880 116.660 115.700 0.133 0.000 2.740 65 S HA 0.967 5.436 4.470 -0.000 0.000 0.300 65 S C 0.183 174.935 174.600 0.253 0.000 1.147 65 S CA -0.107 58.179 58.200 0.144 0.000 0.871 65 S CB 1.705 64.939 63.200 0.057 0.000 1.173 65 S HN 2.456 nan 8.310 nan 0.000 0.510 66 G N -0.158 108.720 108.800 0.131 0.000 2.612 66 G HA2 0.416 4.376 3.960 -0.000 0.000 0.686 66 G HA3 0.416 4.376 3.960 -0.000 0.000 0.686 66 G C -0.498 174.386 174.900 -0.026 0.000 1.274 66 G CA -0.179 44.906 45.100 -0.024 0.000 0.849 66 G HN 2.330 nan 8.290 nan 0.000 0.595 67 S N -0.991 114.480 115.700 -0.381 0.000 2.567 67 S HA 0.944 5.414 4.470 -0.000 0.000 0.270 67 S C 1.055 175.437 174.600 -0.363 0.000 1.152 67 S CA 0.684 58.783 58.200 -0.169 0.000 0.835 67 S CB 1.373 64.571 63.200 -0.004 0.000 1.115 67 S HN 3.102 nan 8.310 nan 0.000 0.459 68 G N 1.760 110.518 108.800 -0.070 0.000 4.026 68 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.309 68 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.309 68 G C 0.924 175.798 174.900 -0.042 0.000 1.411 68 G CA 1.516 46.579 45.100 -0.062 0.000 1.037 68 G HN 2.239 nan 8.290 nan 0.000 0.687 69 T N -2.717 111.708 114.554 -0.215 0.000 2.966 69 T HA 0.406 4.755 4.350 -0.000 0.000 0.254 69 T C -0.061 174.513 174.700 -0.210 0.000 0.961 69 T CA 1.086 63.139 62.100 -0.077 0.000 0.915 69 T CB 0.762 69.612 68.868 -0.031 0.000 1.186 69 T HN 0.416 nan 8.240 nan 0.000 0.505 70 D N 1.399 121.498 120.400 -0.502 0.000 2.381 70 D HA 0.605 5.245 4.640 -0.000 0.000 0.235 70 D C -1.129 174.801 176.300 -0.616 0.000 1.068 70 D CA -0.362 53.428 54.000 -0.351 0.000 0.832 70 D CB 0.965 41.660 40.800 -0.175 0.000 1.101 70 D HN 0.266 nan 8.370 nan 0.000 0.515 71 F N 0.215 120.245 119.950 0.133 0.000 2.575 71 F HA 0.642 5.169 4.527 0.000 0.000 0.330 71 F C 0.723 176.718 175.800 0.325 0.000 1.056 71 F CA -0.630 57.506 58.000 0.226 0.000 0.964 71 F CB 2.133 41.290 39.000 0.261 0.000 1.258 71 F HN -0.095 nan 8.300 nan 0.000 0.484 72 T N 2.141 117.013 114.554 0.531 0.000 2.993 72 T HA 0.482 4.831 4.350 -0.000 0.000 0.312 72 T C -1.941 172.731 174.700 -0.046 0.000 1.115 72 T CA -0.458 61.805 62.100 0.270 0.000 1.027 72 T CB 1.873 70.800 68.868 0.098 0.000 1.116 72 T HN 0.428 nan 8.240 nan 0.000 0.464 73 L N 3.067 123.976 121.223 -0.524 0.000 2.305 73 L HA 0.756 5.095 4.340 -0.000 0.000 0.284 73 L C -0.487 176.098 176.870 -0.474 0.000 1.013 73 L CA 0.207 54.510 54.840 -0.895 0.000 0.819 73 L CB 1.473 42.459 42.059 -1.789 0.000 1.227 73 L HN 0.668 nan 8.230 nan 0.000 0.417 74 T N 6.160 120.517 114.554 -0.328 0.000 2.856 74 T HA 0.630 4.980 4.350 -0.000 0.000 0.283 74 T C -0.327 174.204 174.700 -0.282 0.000 1.008 74 T CA -0.174 61.775 62.100 -0.251 0.000 0.997 74 T CB 1.235 70.001 68.868 -0.169 0.000 0.992 74 T HN 0.419 nan 8.240 nan 0.000 0.454 75 I N 2.841 123.221 120.570 -0.315 0.000 2.437 75 I HA 0.158 4.328 4.170 -0.000 0.000 0.279 75 I C 1.592 177.525 176.117 -0.307 0.000 1.028 75 I CA -0.568 60.471 61.300 -0.435 0.000 1.142 75 I CB 1.606 39.301 38.000 -0.508 0.000 1.266 75 I HN 0.793 nan 8.210 nan 0.000 0.461 76 S N 2.875 118.415 115.700 -0.267 0.000 2.372 76 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 76 S C 1.047 175.553 174.600 -0.158 0.000 1.044 76 S CA 1.115 59.206 58.200 -0.181 0.000 1.050 76 S CB -0.120 62.991 63.200 -0.149 0.000 0.901 76 S HN 0.544 nan 8.310 nan 0.000 0.447 77 S N 0.568 116.161 115.700 -0.178 0.000 2.496 77 S HA 0.469 4.939 4.470 -0.000 0.000 0.221 77 S C -0.711 173.801 174.600 -0.146 0.000 1.260 77 S CA -0.625 57.496 58.200 -0.132 0.000 1.181 77 S CB 1.113 64.254 63.200 -0.098 0.000 1.136 77 S HN 0.430 nan 8.310 nan 0.000 0.467 78 V N 4.866 124.695 119.914 -0.141 0.000 2.617 78 V HA 0.162 4.281 4.120 -0.000 0.000 0.304 78 V C 0.158 176.212 176.094 -0.067 0.000 1.040 78 V CA 1.003 63.229 62.300 -0.123 0.000 1.149 78 V CB 1.007 32.770 31.823 -0.099 0.000 0.914 78 V HN 0.831 nan 8.190 nan 0.000 0.487 79 Q N 3.930 123.706 119.800 -0.039 0.000 2.297 79 Q HA 0.600 4.940 4.340 -0.000 0.000 0.269 79 Q C 1.100 177.118 176.000 0.030 0.000 1.051 79 Q CA -0.222 55.581 55.803 -0.001 0.000 0.869 79 Q CB 1.781 30.526 28.738 0.011 0.000 1.346 79 Q HN 0.841 nan 8.270 nan 0.000 0.457 80 A N 1.294 124.132 122.820 0.030 0.000 1.892 80 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 80 A C 1.658 179.278 177.584 0.060 0.000 1.188 80 A CA 2.215 54.275 52.037 0.039 0.000 0.631 80 A CB -0.722 18.296 19.000 0.029 0.000 0.822 80 A HN 0.900 nan 8.150 nan 0.000 0.447 81 E N -0.529 119.712 120.200 0.068 0.000 2.510 81 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 81 E C 0.102 176.781 176.600 0.132 0.000 1.072 81 E CA 1.183 57.634 56.400 0.085 0.000 0.883 81 E CB -0.351 29.399 29.700 0.083 0.000 0.818 81 E HN 0.526 nan 8.360 nan 0.000 0.548 82 D N 1.023 121.519 120.400 0.160 0.000 2.348 82 D HA -0.061 4.579 4.640 -0.000 0.000 0.211 82 D C 0.433 176.892 176.300 0.266 0.000 0.998 82 D CA 0.276 54.436 54.000 0.266 0.000 0.873 82 D CB -0.061 40.885 40.800 0.244 0.000 0.925 82 D HN 0.314 nan 8.370 nan 0.000 0.524 83 Q N 0.599 120.494 119.800 0.159 0.000 2.263 83 Q HA 0.281 4.621 4.340 -0.000 0.000 0.289 83 Q C -0.600 175.469 176.000 0.115 0.000 1.061 83 Q CA 0.063 55.948 55.803 0.138 0.000 0.927 83 Q CB 0.327 29.113 28.738 0.080 0.000 1.154 83 Q HN 0.157 nan 8.270 nan 0.000 0.378 84 A N 4.112 127.004 122.820 0.119 0.000 2.361 84 A HA 0.311 4.631 4.320 -0.000 0.000 0.297 84 A C -1.841 175.674 177.584 -0.116 0.000 1.036 84 A CA -0.876 51.120 52.037 -0.067 0.000 0.589 84 A CB 0.824 19.664 19.000 -0.267 0.000 1.418 84 A HN 0.714 nan 8.150 nan 0.000 0.539 85 D N 0.022 120.251 120.400 -0.284 0.000 2.163 85 D HA 0.617 5.257 4.640 -0.000 0.000 0.248 85 D C -1.549 174.377 176.300 -0.624 0.000 1.035 85 D CA 0.703 54.501 54.000 -0.337 0.000 0.872 85 D CB 1.101 41.691 40.800 -0.349 0.000 1.183 85 D HN 0.352 nan 8.370 nan 0.000 0.445 86 Y N 1.160 121.254 120.300 -0.343 0.000 2.376 86 Y HA 0.422 4.972 4.550 -0.000 0.000 0.340 86 Y C -0.356 175.432 175.900 -0.186 0.000 0.965 86 Y CA -0.813 57.230 58.100 -0.095 0.000 1.078 86 Y CB 1.209 39.743 38.460 0.123 0.000 1.193 86 Y HN 0.167 nan 8.280 nan 0.000 0.452 87 F N 1.822 122.072 119.950 0.499 0.000 2.561 87 F HA 0.707 5.234 4.527 -0.000 0.000 0.321 87 F C -0.161 175.834 175.800 0.325 0.000 1.065 87 F CA -1.291 56.944 58.000 0.390 0.000 0.934 87 F CB 1.459 40.659 39.000 0.334 0.000 1.215 87 F HN 0.544 nan 8.300 nan 0.000 0.471 88 c N 0.979 119.717 118.600 0.230 0.000 2.561 88 c HA 0.859 5.429 4.570 -0.000 0.000 0.319 88 c C -0.938 173.135 174.090 -0.028 0.000 1.198 88 c CA -0.550 55.624 56.329 -0.257 0.000 1.665 88 c CB 1.422 43.374 42.510 -0.930 0.000 2.258 88 c HN 0.928 nan 8.230 nan 0.000 0.493 89 Q N 1.654 121.381 119.800 -0.121 0.000 2.315 89 Q HA 0.503 4.843 4.340 -0.000 0.000 0.273 89 Q C -1.363 174.510 176.000 -0.212 0.000 1.053 89 Q CA -0.116 55.511 55.803 -0.294 0.000 0.817 89 Q CB 2.213 30.603 28.738 -0.579 0.000 1.326 89 Q HN 0.938 nan 8.270 nan 0.000 0.423 90 Q N 2.409 122.056 119.800 -0.255 0.000 2.243 90 Q HA 0.314 4.654 4.340 -0.000 0.000 0.252 90 Q C -0.594 175.301 176.000 -0.175 0.000 0.909 90 Q CA -0.046 55.686 55.803 -0.118 0.000 0.922 90 Q CB 1.180 29.877 28.738 -0.070 0.000 1.215 90 Q HN 0.644 nan 8.270 nan 0.000 0.427 91 H N 1.968 121.045 119.070 0.013 0.000 2.581 91 H HA 0.052 4.608 4.556 -0.000 0.000 0.275 91 H C -0.264 175.109 175.328 0.075 0.000 1.126 91 H CA -0.078 56.001 56.048 0.050 0.000 1.097 91 H CB 0.548 30.378 29.762 0.114 0.000 1.626 91 H HN 0.849 nan 8.280 nan 0.000 0.565 92 Y N 1.826 122.138 120.300 0.020 0.000 2.130 92 Y HA -0.009 4.541 4.550 -0.000 0.000 0.287 92 Y C 0.546 176.358 175.900 -0.146 0.000 1.124 92 Y CA 1.177 59.212 58.100 -0.108 0.000 1.118 92 Y CB 0.418 38.877 38.460 -0.002 0.000 0.994 92 Y HN -0.081 nan 8.280 nan 0.000 0.497 93 R N -0.235 120.204 120.500 -0.101 0.000 2.807 93 R HA 0.608 4.948 4.340 -0.000 0.000 0.276 93 R C -0.838 175.392 176.300 -0.118 0.000 0.979 93 R CA -0.516 55.463 56.100 -0.202 0.000 0.928 93 R CB 1.237 31.430 30.300 -0.179 0.000 1.191 93 R HN 0.218 nan 8.270 nan 0.000 0.471 94 A N 3.116 125.864 122.820 -0.120 0.000 2.354 94 A HA 0.513 4.833 4.320 -0.000 0.000 0.269 94 A C -1.736 175.807 177.584 -0.070 0.000 1.109 94 A CA -1.075 50.905 52.037 -0.096 0.000 0.800 94 A CB -0.275 18.674 19.000 -0.085 0.000 1.045 94 A HN 0.463 nan 8.150 nan 0.000 0.489 95 P HA 0.231 nan 4.420 nan 0.000 0.276 95 P C -0.809 176.424 177.300 -0.112 0.000 1.235 95 P CA -0.300 62.757 63.100 -0.072 0.000 0.772 95 P CB 0.618 32.291 31.700 -0.044 0.000 0.871 96 R N 1.738 122.131 120.500 -0.177 0.000 2.853 96 R HA 0.138 4.478 4.340 -0.000 0.000 0.238 96 R C 0.727 176.811 176.300 -0.361 0.000 1.538 96 R CA -0.058 55.854 56.100 -0.314 0.000 1.166 96 R CB -0.656 29.350 30.300 -0.490 0.000 1.201 96 R HN 0.560 nan 8.270 nan 0.000 0.606 97 T N -0.735 113.681 114.554 -0.230 0.000 2.903 97 T HA 0.141 4.491 4.350 -0.000 0.000 0.314 97 T C 0.198 174.737 174.700 -0.268 0.000 1.078 97 T CA -0.157 61.855 62.100 -0.146 0.000 1.114 97 T CB 0.551 69.393 68.868 -0.043 0.000 0.987 97 T HN 0.137 nan 8.240 nan 0.000 0.548 98 F N 0.006 119.914 119.950 -0.071 0.000 2.497 98 F HA 0.647 5.174 4.527 -0.000 0.000 0.331 98 F C 1.216 177.021 175.800 0.009 0.000 1.060 98 F CA -0.598 57.373 58.000 -0.048 0.000 0.989 98 F CB 1.350 40.282 39.000 -0.113 0.000 1.245 98 F HN 0.949 nan 8.300 nan 0.000 0.486 99 G N -0.177 108.800 108.800 0.295 0.000 2.557 99 G HA2 0.401 4.361 3.960 -0.000 0.000 0.292 99 G HA3 0.401 4.361 3.960 -0.000 0.000 0.292 99 G C 0.919 175.998 174.900 0.297 0.000 1.237 99 G CA -0.273 44.963 45.100 0.227 0.000 0.978 99 G HN 0.883 nan 8.290 nan 0.000 0.498 100 G N -1.342 107.594 108.800 0.227 0.000 2.443 100 G HA2 0.432 4.392 3.960 -0.000 0.000 0.219 100 G HA3 0.432 4.392 3.960 -0.000 0.000 0.219 100 G C 0.994 176.065 174.900 0.284 0.000 1.131 100 G CA 1.074 46.304 45.100 0.217 0.000 0.775 100 G HN 2.041 nan 8.290 nan 0.000 0.547 101 G N -2.285 106.665 108.800 0.250 0.000 2.697 101 G HA2 0.215 4.175 3.960 -0.000 0.000 0.686 101 G HA3 0.215 4.175 3.960 -0.000 0.000 0.686 101 G C -0.670 174.226 174.900 -0.007 0.000 1.179 101 G CA -0.332 44.758 45.100 -0.018 0.000 0.765 101 G HN 0.584 nan 8.290 nan 0.000 0.649 102 T N 1.918 116.447 114.554 -0.043 0.000 2.847 102 T HA 0.511 4.860 4.350 -0.000 0.000 0.291 102 T C 0.142 174.872 174.700 0.051 0.000 0.998 102 T CA -0.569 61.566 62.100 0.058 0.000 0.967 102 T CB 1.503 70.453 68.868 0.136 0.000 0.954 102 T HN 0.659 nan 8.240 nan 0.000 0.441 103 K N 3.744 124.167 120.400 0.038 0.000 2.267 103 K HA 0.408 4.728 4.320 -0.000 0.000 0.282 103 K C -0.784 175.867 176.600 0.085 0.000 1.078 103 K CA -0.776 55.539 56.287 0.047 0.000 0.903 103 K CB 0.456 32.971 32.500 0.024 0.000 1.111 103 K HN 0.320 nan 8.250 nan 0.000 0.475 104 L N 4.576 125.888 121.223 0.150 0.000 2.260 104 L HA 0.261 4.601 4.340 -0.000 0.000 0.289 104 L C -0.504 176.426 176.870 0.100 0.000 1.057 104 L CA 0.230 55.149 54.840 0.132 0.000 0.811 104 L CB 1.080 43.262 42.059 0.205 0.000 1.184 104 L HN 0.643 nan 8.230 nan 0.000 0.429 105 E N 5.672 125.908 120.200 0.059 0.000 2.166 105 E HA 0.363 4.712 4.350 -0.000 0.000 0.275 105 E C -1.337 175.285 176.600 0.036 0.000 0.941 105 E CA -0.754 55.673 56.400 0.046 0.000 0.784 105 E CB 1.116 30.835 29.700 0.032 0.000 1.115 105 E HN 0.510 nan 8.360 nan 0.000 0.399 106 I N 4.297 124.890 120.570 0.037 0.000 2.362 106 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 106 I C 0.383 176.511 176.117 0.019 0.000 0.994 106 I CA -0.662 60.654 61.300 0.026 0.000 1.158 106 I CB 1.150 39.169 38.000 0.032 0.000 1.315 106 I HN 0.481 nan 8.210 nan 0.000 0.451 107 K N 0.000 120.407 120.400 0.011 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.292 56.287 0.009 0.000 0.838 107 K CB 0.000 32.503 32.500 0.005 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543