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 2dpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNVLLSGQTL HADHSLQAGA YTLTIQNKcN LVKYQNGRQI WASNTDRRGS DATA SEQUENCE GcRLTLLSDG NLVIYDHNNN DVWGSACWGD NGKYALVLQK DGRFVIYGPV DATA SEQUENCE LWSLGPNGCR R 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 0.000 176.341 176.300 0.069 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.842 40.800 0.070 0.000 0.688 2 N N 2.031 120.773 118.700 0.069 0.000 2.159 2 N HA 0.140 4.885 4.740 0.008 0.000 0.217 2 N C -0.698 174.863 175.510 0.085 0.000 1.223 2 N CA 0.045 53.142 53.050 0.078 0.000 0.896 2 N CB 0.998 39.531 38.487 0.078 0.000 1.064 2 N HN 0.124 nan 8.380 nan 0.000 0.518 3 V N 1.418 121.379 119.914 0.079 0.000 2.709 3 V HA 0.493 4.618 4.120 0.008 0.000 0.308 3 V C -1.253 174.891 176.094 0.084 0.000 1.062 3 V CA -0.946 61.407 62.300 0.089 0.000 0.901 3 V CB 2.386 34.256 31.823 0.079 0.000 1.003 3 V HN 0.116 nan 8.190 nan 0.000 0.425 4 L N 5.418 126.698 121.223 0.096 0.000 2.372 4 L HA 0.610 4.954 4.340 0.008 0.000 0.273 4 L C -0.685 176.247 176.870 0.103 0.000 0.989 4 L CA 0.132 55.024 54.840 0.087 0.000 0.841 4 L CB 1.195 43.303 42.059 0.081 0.000 1.225 4 L HN 0.536 nan 8.230 nan 0.000 0.414 5 L N 2.895 124.173 121.223 0.092 0.000 2.421 5 L HA 0.486 4.831 4.340 0.008 0.000 0.263 5 L C 0.698 177.633 176.870 0.109 0.000 1.122 5 L CA -0.731 54.171 54.840 0.104 0.000 0.804 5 L CB 1.355 43.462 42.059 0.081 0.000 1.150 5 L HN 0.775 nan 8.230 nan 0.000 0.457 6 S N 0.251 116.034 115.700 0.138 0.000 2.552 6 S HA 0.304 4.779 4.470 0.008 0.000 0.289 6 S C 1.048 175.709 174.600 0.101 0.000 1.304 6 S CA -0.052 58.230 58.200 0.137 0.000 1.063 6 S CB 0.969 64.291 63.200 0.204 0.000 0.848 6 S HN 1.069 nan 8.310 nan 0.000 0.499 7 G N 1.277 110.129 108.800 0.087 0.000 2.241 7 G HA2 -0.206 3.759 3.960 0.008 0.000 0.244 7 G HA3 -0.206 3.759 3.960 0.008 0.000 0.244 7 G C 0.044 174.982 174.900 0.064 0.000 0.998 7 G CA 0.098 45.241 45.100 0.072 0.000 0.621 7 G HN 0.744 nan 8.290 nan 0.000 0.519 8 Q N 0.603 120.441 119.800 0.063 0.000 2.212 8 Q HA 0.697 5.041 4.340 0.008 0.000 0.238 8 Q C -0.181 175.838 176.000 0.032 0.000 0.955 8 Q CA 0.241 56.075 55.803 0.052 0.000 0.906 8 Q CB 1.357 30.128 28.738 0.055 0.000 1.215 8 Q HN 0.283 nan 8.270 nan 0.000 0.478 9 T N 1.194 115.750 114.554 0.003 0.000 2.893 9 T HA 0.483 4.837 4.350 0.008 0.000 0.293 9 T C -1.021 173.608 174.700 -0.118 0.000 1.027 9 T CA -0.572 61.472 62.100 -0.094 0.000 0.988 9 T CB 1.209 69.945 68.868 -0.219 0.000 1.043 9 T HN 0.282 nan 8.240 nan 0.000 0.461 10 L N 3.682 124.828 121.223 -0.129 0.000 2.294 10 L HA 0.509 4.854 4.340 0.008 0.000 0.283 10 L C -0.508 176.292 176.870 -0.116 0.000 1.015 10 L CA -0.247 54.562 54.840 -0.052 0.000 0.831 10 L CB 0.234 42.304 42.059 0.019 0.000 1.217 10 L HN 0.683 nan 8.230 nan 0.000 0.420 11 H N 2.644 121.697 119.070 -0.027 0.000 2.544 11 H HA 0.636 5.196 4.556 0.007 0.000 0.365 11 H C 0.368 175.804 175.328 0.180 0.000 1.268 11 H CA 0.200 56.267 56.048 0.033 0.000 1.400 11 H CB 0.759 30.485 29.762 -0.060 0.000 1.538 11 H HN 0.828 nan 8.280 nan 0.000 0.597 12 A N 1.221 124.221 122.820 0.300 0.000 2.598 12 A HA -0.015 4.310 4.320 0.008 0.000 0.239 12 A C 0.154 177.889 177.584 0.250 0.000 1.032 12 A CA 0.483 52.653 52.037 0.221 0.000 0.760 12 A CB -0.566 18.531 19.000 0.162 0.000 0.946 12 A HN 0.922 nan 8.150 nan 0.000 0.512 13 D N -0.380 120.097 120.400 0.129 0.000 3.077 13 D HA -0.147 4.498 4.640 0.008 0.000 0.212 13 D C -0.149 176.096 176.300 -0.091 0.000 1.125 13 D CA 2.124 56.133 54.000 0.015 0.000 0.970 13 D CB -1.871 38.905 40.800 -0.041 0.000 1.110 13 D HN 0.883 nan 8.370 nan 0.000 0.419 14 H N -0.835 118.268 119.070 0.055 0.000 2.567 14 H HA 0.778 5.338 4.556 0.007 0.000 0.345 14 H C 0.199 175.553 175.328 0.043 0.000 1.169 14 H CA -0.030 56.050 56.048 0.053 0.000 1.227 14 H CB 1.503 31.312 29.762 0.079 0.000 1.607 14 H HN -0.136 nan 8.280 nan 0.000 0.534 15 S N 0.665 116.449 115.700 0.140 0.000 2.661 15 S HA 0.505 4.980 4.470 0.008 0.000 0.285 15 S C -0.960 173.692 174.600 0.086 0.000 1.138 15 S CA -0.969 57.287 58.200 0.092 0.000 0.855 15 S CB 1.487 64.727 63.200 0.067 0.000 1.136 15 S HN 0.311 nan 8.310 nan 0.000 0.484 16 L N 1.355 122.615 121.223 0.062 0.000 2.344 16 L HA 0.666 5.011 4.340 0.008 0.000 0.272 16 L C -0.306 176.609 176.870 0.076 0.000 1.035 16 L CA -0.437 54.440 54.840 0.062 0.000 0.807 16 L CB 1.650 43.733 42.059 0.040 0.000 1.237 16 L HN 0.662 nan 8.230 nan 0.000 0.442 17 Q N 1.615 121.465 119.800 0.083 0.000 2.309 17 Q HA 0.735 5.079 4.340 0.008 0.000 0.273 17 Q C -1.880 174.184 176.000 0.106 0.000 1.040 17 Q CA -0.582 55.280 55.803 0.097 0.000 0.834 17 Q CB 2.589 31.371 28.738 0.072 0.000 1.345 17 Q HN 0.724 nan 8.270 nan 0.000 0.414 18 A N 2.682 125.589 122.820 0.144 0.000 2.466 18 A HA 0.753 5.078 4.320 0.008 0.000 0.284 18 A C 0.283 177.982 177.584 0.192 0.000 1.049 18 A CA 0.246 52.370 52.037 0.147 0.000 0.760 18 A CB 0.908 19.994 19.000 0.144 0.000 1.274 18 A HN 1.318 nan 8.150 nan 0.000 0.412 19 G N 1.621 110.500 108.800 0.132 0.000 2.622 19 G HA2 0.062 4.027 3.960 0.008 0.000 0.307 19 G HA3 0.062 4.027 3.960 0.008 0.000 0.307 19 G C 1.324 176.259 174.900 0.059 0.000 1.226 19 G CA 1.236 46.404 45.100 0.114 0.000 0.997 19 G HN 2.316 nan 8.290 nan 0.000 0.551 20 A N -0.805 121.999 122.820 -0.026 0.000 2.238 20 A HA 0.557 4.882 4.320 0.008 0.000 0.208 20 A C 0.645 178.034 177.584 -0.325 0.000 1.177 20 A CA 1.003 52.907 52.037 -0.222 0.000 0.804 20 A CB -0.132 18.648 19.000 -0.367 0.000 0.823 20 A HN 0.641 nan 8.150 nan 0.000 0.482 21 Y N 0.132 120.475 120.300 0.071 0.000 2.387 21 Y HA 0.515 5.069 4.550 0.005 0.000 0.330 21 Y C 0.722 176.678 175.900 0.094 0.000 1.133 21 Y CA -0.150 58.007 58.100 0.095 0.000 1.152 21 Y CB 1.598 40.116 38.460 0.097 0.000 1.215 21 Y HN 0.116 nan 8.280 nan 0.000 0.466 22 T N 0.655 115.385 114.554 0.292 0.000 2.912 22 T HA 0.612 4.967 4.350 0.008 0.000 0.299 22 T C -1.690 173.151 174.700 0.234 0.000 1.052 22 T CA -0.798 61.433 62.100 0.219 0.000 0.996 22 T CB 1.614 70.581 68.868 0.166 0.000 1.070 22 T HN 0.450 nan 8.240 nan 0.000 0.465 23 L N 2.406 123.700 121.223 0.118 0.000 2.342 23 L HA 0.685 5.029 4.340 0.008 0.000 0.276 23 L C -0.715 176.176 176.870 0.035 0.000 0.997 23 L CA 0.041 54.883 54.840 0.003 0.000 0.838 23 L CB 1.696 43.631 42.059 -0.207 0.000 1.224 23 L HN 0.980 nan 8.230 nan 0.000 0.416 24 T N 5.963 120.571 114.554 0.090 0.000 2.807 24 T HA 0.467 4.821 4.350 0.008 0.000 0.279 24 T C -0.548 174.176 174.700 0.041 0.000 0.993 24 T CA -0.331 61.827 62.100 0.096 0.000 0.970 24 T CB 1.667 70.646 68.868 0.184 0.000 0.950 24 T HN 0.462 nan 8.240 nan 0.000 0.441 25 I N 3.985 124.577 120.570 0.038 0.000 2.297 25 I HA 0.279 4.454 4.170 0.008 0.000 0.291 25 I C 0.050 176.195 176.117 0.045 0.000 1.033 25 I CA -0.521 60.790 61.300 0.019 0.000 1.253 25 I CB 0.605 38.622 38.000 0.029 0.000 1.396 25 I HN 0.701 nan 8.210 nan 0.000 0.476 26 Q N 4.750 124.565 119.800 0.025 0.000 2.306 26 Q HA 0.072 4.417 4.340 0.008 0.000 0.241 26 Q C 0.891 176.914 176.000 0.038 0.000 0.948 26 Q CA -0.142 55.681 55.803 0.033 0.000 0.886 26 Q CB 0.994 29.743 28.738 0.019 0.000 1.227 26 Q HN 0.658 nan 8.270 nan 0.000 0.457 27 N N 1.680 120.405 118.700 0.041 0.000 2.094 27 N HA -0.200 4.545 4.740 0.008 0.000 0.191 27 N C 0.517 176.049 175.510 0.037 0.000 1.023 27 N CA 1.633 54.710 53.050 0.046 0.000 0.857 27 N CB 0.192 38.697 38.487 0.030 0.000 1.013 27 N HN 0.353 nan 8.380 nan 0.000 0.426 28 K N -0.507 119.906 120.400 0.021 0.000 2.591 28 K HA 0.132 4.457 4.320 0.008 0.000 0.197 28 K C -0.030 176.579 176.600 0.016 0.000 1.026 28 K CA 0.326 56.623 56.287 0.017 0.000 1.127 28 K CB -0.257 32.246 32.500 0.004 0.000 0.871 28 K HN 0.349 nan 8.250 nan 0.000 0.507 29 c N -0.493 118.120 118.600 0.022 0.000 4.933 29 c HA -0.160 4.415 4.570 0.008 0.000 0.249 29 c C 0.349 174.414 174.090 -0.041 0.000 1.406 29 c CA -0.125 56.213 56.329 0.016 0.000 1.505 29 c CB -2.496 40.041 42.510 0.044 0.000 1.870 29 c HN 0.636 nan 8.230 nan 0.000 0.651 30 N N 0.847 119.502 118.700 -0.075 0.000 2.472 30 N HA 0.567 5.311 4.740 0.008 0.000 0.277 30 N C -0.713 174.686 175.510 -0.186 0.000 1.081 30 N CA -0.221 52.731 53.050 -0.164 0.000 0.973 30 N CB 0.712 39.105 38.487 -0.157 0.000 1.105 30 N HN 0.448 nan 8.380 nan 0.000 0.470 31 L N 4.758 125.795 121.223 -0.310 0.000 2.264 31 L HA 0.525 4.870 4.340 0.008 0.000 0.289 31 L C -1.205 175.474 176.870 -0.319 0.000 1.044 31 L CA -0.411 54.268 54.840 -0.268 0.000 0.807 31 L CB 0.906 42.762 42.059 -0.339 0.000 1.192 31 L HN 0.266 nan 8.230 nan 0.000 0.425 32 V N 4.899 124.689 119.914 -0.206 0.000 2.656 32 V HA 0.496 4.621 4.120 0.008 0.000 0.307 32 V C -0.371 175.574 176.094 -0.248 0.000 1.051 32 V CA -0.935 61.172 62.300 -0.322 0.000 0.893 32 V CB 1.788 33.328 31.823 -0.472 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.426 33 K N 3.187 123.496 120.400 -0.152 0.000 2.235 33 K HA 0.621 4.945 4.320 0.008 0.000 0.266 33 K C -1.822 174.696 176.600 -0.136 0.000 0.980 33 K CA -0.443 55.853 56.287 0.014 0.000 0.849 33 K CB 1.058 33.730 32.500 0.285 0.000 1.098 33 K HN 0.624 nan 8.250 nan 0.000 0.445 34 Y N 1.346 121.744 120.300 0.163 0.000 2.524 34 Y HA 0.271 4.826 4.550 0.007 0.000 0.344 34 Y C -0.321 175.646 175.900 0.112 0.000 1.012 34 Y CA -0.774 57.394 58.100 0.114 0.000 1.068 34 Y CB 2.214 40.701 38.460 0.045 0.000 1.249 34 Y HN 0.493 nan 8.280 nan 0.000 0.468 35 Q N 2.769 122.676 119.800 0.178 0.000 2.320 35 Q HA 0.323 4.667 4.340 0.008 0.000 0.268 35 Q C -0.865 175.084 176.000 -0.085 0.000 1.023 35 Q CA -0.508 55.210 55.803 -0.142 0.000 0.744 35 Q CB 0.527 29.177 28.738 -0.148 0.000 1.246 35 Q HN 0.828 nan 8.270 nan 0.000 0.462 36 N N 3.251 121.874 118.700 -0.128 0.000 2.727 36 N HA -0.250 4.495 4.740 0.008 0.000 0.249 36 N C 0.544 176.034 175.510 -0.034 0.000 1.048 36 N CA 1.548 54.549 53.050 -0.081 0.000 0.714 36 N CB -1.200 37.236 38.487 -0.085 0.000 0.959 36 N HN 1.114 nan 8.380 nan 0.000 0.544 37 G N -0.737 108.055 108.800 -0.013 0.000 2.205 37 G HA2 -0.380 3.585 3.960 0.008 0.000 0.261 37 G HA3 -0.380 3.585 3.960 0.008 0.000 0.261 37 G C 0.071 175.053 174.900 0.137 0.000 0.980 37 G CA 0.557 45.630 45.100 -0.046 0.000 0.632 37 G HN 0.608 nan 8.290 nan 0.000 0.533 38 R N 1.247 121.850 120.500 0.171 0.000 2.234 38 R HA 0.365 4.709 4.340 0.008 0.000 0.324 38 R C 0.389 176.833 176.300 0.239 0.000 1.054 38 R CA -0.337 55.870 56.100 0.178 0.000 0.912 38 R CB 0.446 30.800 30.300 0.089 0.000 1.030 38 R HN 0.454 nan 8.270 nan 0.000 0.455 39 Q N 5.438 125.351 119.800 0.188 0.000 2.263 39 Q HA 0.028 4.373 4.340 0.008 0.000 0.270 39 Q C 0.910 176.902 176.000 -0.014 0.000 1.104 39 Q CA 0.110 55.877 55.803 -0.059 0.000 0.909 39 Q CB 0.460 29.127 28.738 -0.118 0.000 1.214 39 Q HN 0.810 nan 8.270 nan 0.000 0.400 40 I N 1.651 122.234 120.570 0.021 0.000 3.708 40 I HA 0.447 4.621 4.170 0.008 0.000 0.302 40 I C 0.002 176.227 176.117 0.179 0.000 1.255 40 I CA -0.390 60.978 61.300 0.114 0.000 1.362 40 I CB 0.265 38.379 38.000 0.190 0.000 1.100 40 I HN 0.553 nan 8.210 nan 0.000 0.434 41 W N 1.364 122.615 121.300 -0.081 0.000 3.248 41 W HA 0.693 5.358 4.660 0.008 0.000 0.311 41 W C -2.015 174.415 176.519 -0.148 0.000 1.258 41 W CA -0.501 56.804 57.345 -0.067 0.000 1.191 41 W CB 1.517 30.984 29.460 0.011 0.000 1.389 41 W HN 0.041 nan 8.180 nan 0.000 0.561 42 A N 1.667 123.644 122.820 -1.405 0.000 2.594 42 A HA 0.512 4.837 4.320 0.008 0.000 0.295 42 A C 0.286 176.654 177.584 -2.026 0.000 1.071 42 A CA -0.026 51.141 52.037 -1.450 0.000 0.685 42 A CB 1.191 19.760 19.000 -0.718 0.000 1.285 42 A HN 1.145 nan 8.150 nan 0.000 0.405 43 S N 0.461 115.213 115.700 -1.580 0.000 2.515 43 S HA -0.028 4.447 4.470 0.008 0.000 0.231 43 S C 0.525 174.768 174.600 -0.595 0.000 0.987 43 S CA 0.957 58.451 58.200 -1.177 0.000 0.936 43 S CB -0.813 61.569 63.200 -1.363 0.000 0.766 43 S HN 1.017 nan 8.310 nan 0.000 0.528 44 N N 0.931 119.314 118.700 -0.528 0.000 2.756 44 N HA -0.125 4.620 4.740 0.008 0.000 0.248 44 N C -0.308 175.100 175.510 -0.170 0.000 1.062 44 N CA 0.753 53.629 53.050 -0.291 0.000 0.696 44 N CB -1.647 36.710 38.487 -0.216 0.000 0.946 44 N HN 0.753 nan 8.380 nan 0.000 0.548 45 T N -4.064 110.382 114.554 -0.180 0.000 3.339 45 T HA 0.134 4.489 4.350 0.008 0.000 0.292 45 T C -0.220 174.442 174.700 -0.063 0.000 1.012 45 T CA -0.581 61.471 62.100 -0.080 0.000 0.937 45 T CB 0.535 69.381 68.868 -0.037 0.000 1.164 45 T HN 0.158 nan 8.240 nan 0.000 0.509 46 D N 2.160 122.510 120.400 -0.082 0.000 2.455 46 D HA 0.131 4.776 4.640 0.008 0.000 0.241 46 D C 0.942 177.228 176.300 -0.023 0.000 1.138 46 D CA 0.426 54.393 54.000 -0.055 0.000 0.877 46 D CB 0.406 41.169 40.800 -0.061 0.000 1.187 46 D HN 0.310 nan 8.370 nan 0.000 0.451 47 R N 1.635 122.131 120.500 -0.007 0.000 3.953 47 R HA -0.218 4.127 4.340 0.008 0.000 0.340 47 R C 0.802 177.114 176.300 0.020 0.000 1.195 47 R CA 0.718 56.822 56.100 0.007 0.000 0.929 47 R CB -1.089 29.212 30.300 0.001 0.000 1.402 47 R HN 0.538 nan 8.270 nan 0.000 0.540 48 R N 0.470 120.985 120.500 0.025 0.000 2.310 48 R HA 0.126 4.471 4.340 0.008 0.000 0.202 48 R C 1.116 177.454 176.300 0.063 0.000 0.933 48 R CA 0.999 57.124 56.100 0.041 0.000 1.054 48 R CB 0.898 31.224 30.300 0.044 0.000 0.985 48 R HN 0.392 nan 8.270 nan 0.000 0.489 49 G N -0.428 108.413 108.800 0.069 0.000 2.428 49 G HA2 0.236 4.201 3.960 0.008 0.000 0.304 49 G HA3 0.236 4.201 3.960 0.008 0.000 0.304 49 G C -1.407 173.552 174.900 0.099 0.000 1.303 49 G CA -0.397 44.768 45.100 0.107 0.000 0.825 49 G HN 0.092 nan 8.290 nan 0.000 0.484 50 S N -2.181 113.605 115.700 0.144 0.000 2.627 50 S HA 0.679 5.153 4.470 0.008 0.000 0.283 50 S C 0.806 175.454 174.600 0.081 0.000 1.127 50 S CA 0.443 58.677 58.200 0.056 0.000 0.863 50 S CB 1.510 64.679 63.200 -0.051 0.000 1.121 50 S HN 2.754 nan 8.310 nan 0.000 0.479 51 G N 0.066 108.882 108.800 0.027 0.000 2.305 51 G HA2 -0.242 3.723 3.960 0.008 0.000 0.287 51 G HA3 -0.242 3.723 3.960 0.008 0.000 0.287 51 G C 0.438 175.428 174.900 0.150 0.000 1.036 51 G CA 0.068 45.210 45.100 0.069 0.000 0.887 51 G HN 1.004 nan 8.290 nan 0.000 0.505 52 c N -0.033 118.647 118.600 0.133 0.000 2.700 52 c HA 0.716 5.290 4.570 0.008 0.000 0.397 52 c C 1.102 175.268 174.090 0.127 0.000 1.301 52 c CA 0.247 56.660 56.329 0.140 0.000 2.219 52 c CB 0.355 42.929 42.510 0.107 0.000 2.699 52 c HN 0.905 nan 8.230 nan 0.000 0.669 53 R N 1.506 122.075 120.500 0.115 0.000 2.799 53 R HA 0.836 5.180 4.340 0.008 0.000 0.270 53 R C -1.949 174.375 176.300 0.041 0.000 1.010 53 R CA -0.855 55.271 56.100 0.043 0.000 0.916 53 R CB 1.104 31.384 30.300 -0.033 0.000 1.228 53 R HN 0.476 nan 8.270 nan 0.000 0.469 54 L N 0.645 121.865 121.223 -0.006 0.000 2.341 54 L HA 0.630 4.975 4.340 0.008 0.000 0.278 54 L C -1.108 175.762 176.870 -0.001 0.000 1.005 54 L CA 0.103 54.950 54.840 0.012 0.000 0.818 54 L CB 2.361 44.434 42.059 0.024 0.000 1.259 54 L HN 0.901 nan 8.230 nan 0.000 0.418 55 T N 4.267 118.826 114.554 0.009 0.000 2.900 55 T HA 0.588 4.942 4.350 0.008 0.000 0.303 55 T C -1.794 172.927 174.700 0.035 0.000 1.142 55 T CA -0.490 61.630 62.100 0.033 0.000 1.007 55 T CB 1.189 70.111 68.868 0.090 0.000 1.156 55 T HN 0.592 nan 8.240 nan 0.000 0.490 56 L N 5.162 126.418 121.223 0.055 0.000 2.287 56 L HA 0.628 4.973 4.340 0.008 0.000 0.287 56 L C -0.652 176.250 176.870 0.054 0.000 1.022 56 L CA -0.478 54.395 54.840 0.055 0.000 0.814 56 L CB 0.588 42.697 42.059 0.084 0.000 1.217 56 L HN 0.659 nan 8.230 nan 0.000 0.420 57 L N 2.970 124.208 121.223 0.025 0.000 2.475 57 L HA 0.287 4.631 4.340 0.008 0.000 0.253 57 L C 1.612 178.503 176.870 0.036 0.000 1.198 57 L CA 0.059 54.918 54.840 0.032 0.000 0.814 57 L CB 0.828 42.894 42.059 0.011 0.000 1.134 57 L HN 0.850 nan 8.230 nan 0.000 0.478 58 S N -0.837 114.901 115.700 0.062 0.000 2.469 58 S HA -0.149 4.326 4.470 0.008 0.000 0.238 58 S C 0.864 175.549 174.600 0.141 0.000 0.998 58 S CA 0.975 59.248 58.200 0.122 0.000 0.957 58 S CB -0.468 62.791 63.200 0.097 0.000 0.764 58 S HN 0.836 nan 8.310 nan 0.000 0.514 59 D N -0.422 119.971 120.400 -0.013 0.000 2.368 59 D HA 0.330 4.975 4.640 0.008 0.000 0.218 59 D C 1.313 177.250 176.300 -0.606 0.000 1.112 59 D CA 0.329 54.272 54.000 -0.095 0.000 0.834 59 D CB -0.385 40.422 40.800 0.012 0.000 0.953 59 D HN 0.491 nan 8.370 nan 0.000 0.505 60 G N 0.340 108.659 108.800 -0.802 0.000 2.176 60 G HA2 -0.318 3.647 3.960 0.008 0.000 0.253 60 G HA3 -0.318 3.647 3.960 0.008 0.000 0.253 60 G C 0.177 174.884 174.900 -0.322 0.000 0.979 60 G CA -0.052 44.486 45.100 -0.938 0.000 0.641 60 G HN 0.565 nan 8.290 nan 0.000 0.530 61 N N 0.344 118.955 118.700 -0.148 0.000 2.497 61 N HA 0.432 5.177 4.740 0.008 0.000 0.268 61 N C -0.126 175.360 175.510 -0.041 0.000 1.171 61 N CA -0.297 52.734 53.050 -0.031 0.000 0.948 61 N CB 0.854 39.389 38.487 0.080 0.000 1.069 61 N HN 0.349 nan 8.380 nan 0.000 0.460 62 L N 4.379 125.581 121.223 -0.035 0.000 2.282 62 L HA 0.595 4.940 4.340 0.008 0.000 0.288 62 L C -0.821 176.040 176.870 -0.015 0.000 1.033 62 L CA -0.470 54.388 54.840 0.030 0.000 0.807 62 L CB 1.202 43.353 42.059 0.154 0.000 1.209 62 L HN 0.284 nan 8.230 nan 0.000 0.423 63 V N 6.538 126.427 119.914 -0.043 0.000 2.925 63 V HA 0.571 4.695 4.120 0.008 0.000 0.311 63 V C -0.698 175.301 176.094 -0.158 0.000 1.104 63 V CA -0.588 61.613 62.300 -0.164 0.000 0.954 63 V CB 2.333 33.881 31.823 -0.459 0.000 1.022 63 V HN 0.663 nan 8.190 nan 0.000 0.427 64 I N 6.457 127.008 120.570 -0.031 0.000 2.321 64 I HA 0.443 4.618 4.170 0.008 0.000 0.291 64 I C -1.272 174.797 176.117 -0.081 0.000 0.998 64 I CA -0.439 60.873 61.300 0.019 0.000 1.227 64 I CB 1.291 39.398 38.000 0.178 0.000 1.368 64 I HN 0.551 nan 8.210 nan 0.000 0.466 65 Y N 4.087 124.443 120.300 0.093 0.000 2.409 65 Y HA 0.293 4.848 4.550 0.008 0.000 0.339 65 Y C 0.249 176.194 175.900 0.074 0.000 1.033 65 Y CA -1.364 56.776 58.100 0.068 0.000 1.094 65 Y CB 1.142 39.626 38.460 0.041 0.000 1.210 65 Y HN 0.567 nan 8.280 nan 0.000 0.456 66 D N 0.089 120.641 120.400 0.253 0.000 2.506 66 D HA 0.004 4.649 4.640 0.008 0.000 0.272 66 D C 1.237 177.645 176.300 0.180 0.000 1.214 66 D CA -0.219 53.903 54.000 0.204 0.000 1.067 66 D CB 0.083 40.991 40.800 0.180 0.000 1.117 66 D HN 0.748 nan 8.370 nan 0.000 0.578 67 H N -0.649 118.470 119.070 0.082 0.000 2.518 67 H HA -0.023 4.538 4.556 0.008 0.000 0.289 67 H C -0.051 175.298 175.328 0.035 0.000 1.051 67 H CA 1.065 57.150 56.048 0.061 0.000 1.280 67 H CB -0.608 29.187 29.762 0.054 0.000 1.380 67 H HN 0.476 nan 8.280 nan 0.000 0.566 68 N N 0.630 119.056 118.700 -0.456 0.000 2.235 68 N HA -0.009 4.736 4.740 0.008 0.000 0.209 68 N C -0.338 175.073 175.510 -0.165 0.000 1.122 68 N CA 0.014 52.848 53.050 -0.360 0.000 0.845 68 N CB 0.314 38.566 38.487 -0.392 0.000 1.004 68 N HN 0.186 nan 8.380 nan 0.000 0.499 69 N N 0.518 119.152 118.700 -0.109 0.000 2.800 69 N HA -0.161 4.584 4.740 0.008 0.000 0.250 69 N C -1.175 174.335 175.510 -0.001 0.000 1.078 69 N CA 0.653 53.616 53.050 -0.145 0.000 0.804 69 N CB -1.520 36.805 38.487 -0.269 0.000 1.135 69 N HN 0.375 nan 8.380 nan 0.000 0.565 70 N N 1.652 120.398 118.700 0.077 0.000 2.530 70 N HA 0.029 4.774 4.740 0.008 0.000 0.273 70 N C -0.134 175.535 175.510 0.265 0.000 1.173 70 N CA 0.069 53.195 53.050 0.127 0.000 0.967 70 N CB 0.696 39.228 38.487 0.074 0.000 1.109 70 N HN 0.119 nan 8.380 nan 0.000 0.453 71 D N 2.436 122.981 120.400 0.242 0.000 2.359 71 D HA 0.056 4.701 4.640 0.008 0.000 0.250 71 D C 0.840 177.208 176.300 0.113 0.000 1.264 71 D CA -0.253 53.851 54.000 0.172 0.000 0.911 71 D CB 0.634 41.501 40.800 0.110 0.000 1.056 71 D HN 0.117 nan 8.370 nan 0.000 0.499 72 V N 4.182 124.174 119.914 0.129 0.000 2.488 72 V HA 0.062 4.187 4.120 0.008 0.000 0.246 72 V C 0.576 176.813 176.094 0.239 0.000 1.046 72 V CA 0.693 63.087 62.300 0.157 0.000 1.053 72 V CB -0.352 31.564 31.823 0.155 0.000 0.679 72 V HN 0.672 nan 8.190 nan 0.000 0.458 73 W N -1.930 119.367 121.300 -0.005 0.000 3.275 73 W HA 0.589 5.253 4.660 0.007 0.000 0.306 73 W C -0.589 175.931 176.519 0.000 0.000 1.259 73 W CA -0.021 57.333 57.345 0.016 0.000 1.194 73 W CB 1.176 30.657 29.460 0.036 0.000 1.375 73 W HN 0.069 nan 8.180 nan 0.000 0.564 74 G N 0.845 109.037 108.800 -1.014 0.000 2.677 74 G HA2 0.387 4.352 3.960 0.008 0.000 0.291 74 G HA3 0.387 4.352 3.960 0.008 0.000 0.291 74 G C 0.112 174.199 174.900 -1.355 0.000 1.435 74 G CA -0.170 44.364 45.100 -0.942 0.000 0.826 74 G HN 0.952 nan 8.290 nan 0.000 0.491 75 S N -0.291 114.918 115.700 -0.818 0.000 2.453 75 S HA 0.266 4.741 4.470 0.008 0.000 0.231 75 S C 1.833 176.217 174.600 -0.360 0.000 1.005 75 S CA 1.453 59.345 58.200 -0.513 0.000 0.949 75 S CB -0.157 62.913 63.200 -0.217 0.000 0.774 75 S HN 2.575 nan 8.310 nan 0.000 0.510 76 A N -0.456 122.211 122.820 -0.255 0.000 2.687 76 A HA -0.160 4.164 4.320 0.008 0.000 0.299 76 A C 0.318 177.699 177.584 -0.339 0.000 1.497 76 A CA 0.603 52.596 52.037 -0.075 0.000 0.751 76 A CB -2.593 16.338 19.000 -0.115 0.000 1.048 76 A HN 1.292 nan 8.150 nan 0.000 0.464 77 C N 0.223 119.334 119.300 -0.316 0.000 2.516 77 C HA 0.837 5.302 4.460 0.008 0.000 0.338 77 C C -0.675 174.120 174.990 -0.324 0.000 1.132 77 C CA -0.061 58.606 59.018 -0.585 0.000 1.310 77 C CB 0.212 27.723 27.740 -0.382 0.000 1.898 77 C HN 1.392 nan 8.230 nan 0.000 0.452 78 W N 4.573 125.790 121.300 -0.137 0.000 3.031 78 W HA 0.859 5.524 4.660 0.007 0.000 0.337 78 W C -0.101 176.358 176.519 -0.100 0.000 1.187 78 W CA -0.450 56.798 57.345 -0.161 0.000 1.166 78 W CB 0.577 29.958 29.460 -0.132 0.000 1.437 78 W HN 0.926 nan 8.180 nan 0.000 0.551 79 G N -0.113 108.772 108.800 0.141 0.000 3.251 79 G HA2 0.434 4.398 3.960 0.008 0.000 0.248 79 G HA3 0.434 4.398 3.960 0.008 0.000 0.248 79 G C -1.032 174.030 174.900 0.270 0.000 1.320 79 G CA -0.950 44.275 45.100 0.207 0.000 0.982 79 G HN 0.479 nan 8.290 nan 0.000 0.575 80 D N 0.473 121.035 120.400 0.270 0.000 2.382 80 D HA 0.069 4.713 4.640 0.008 0.000 0.240 80 D C 0.387 176.846 176.300 0.266 0.000 1.146 80 D CA 0.418 54.544 54.000 0.211 0.000 0.897 80 D CB 0.587 41.475 40.800 0.147 0.000 1.197 80 D HN 0.296 nan 8.370 nan 0.000 0.432 81 N N -0.099 118.707 118.700 0.177 0.000 2.454 81 N HA 0.355 5.100 4.740 0.008 0.000 0.254 81 N C 0.596 176.216 175.510 0.184 0.000 1.228 81 N CA 0.026 53.183 53.050 0.180 0.000 0.900 81 N CB 0.888 39.432 38.487 0.095 0.000 1.089 81 N HN 0.543 nan 8.380 nan 0.000 0.449 82 G N 1.196 110.131 108.800 0.226 0.000 2.593 82 G HA2 0.123 4.088 3.960 0.008 0.000 0.103 82 G HA3 0.123 4.088 3.960 0.008 0.000 0.103 82 G C -1.598 173.382 174.900 0.133 0.000 1.103 82 G CA -0.566 44.602 45.100 0.113 0.000 1.109 82 G HN 0.399 nan 8.290 nan 0.000 0.516 83 K N 0.003 120.396 120.400 -0.011 0.000 2.397 83 K HA 0.666 4.991 4.320 0.008 0.000 0.253 83 K C -1.825 174.696 176.600 -0.132 0.000 0.932 83 K CA -0.468 55.840 56.287 0.034 0.000 0.795 83 K CB 2.343 34.843 32.500 -0.001 0.000 1.159 83 K HN 0.421 nan 8.250 nan 0.000 0.424 84 Y N -0.015 120.325 120.300 0.067 0.000 2.633 84 Y HA 0.698 5.252 4.550 0.008 0.000 0.339 84 Y C -0.456 175.502 175.900 0.096 0.000 1.045 84 Y CA -1.055 57.097 58.100 0.087 0.000 1.098 84 Y CB 2.309 40.819 38.460 0.083 0.000 1.296 84 Y HN 0.597 nan 8.280 nan 0.000 0.494 85 A N 1.641 124.637 122.820 0.294 0.000 2.408 85 A HA 0.626 4.951 4.320 0.008 0.000 0.295 85 A C -2.173 175.572 177.584 0.268 0.000 1.040 85 A CA -0.574 51.601 52.037 0.231 0.000 0.707 85 A CB 1.014 20.117 19.000 0.172 0.000 1.235 85 A HN 0.619 nan 8.150 nan 0.000 0.418 86 L N 3.696 125.046 121.223 0.212 0.000 2.264 86 L HA 0.702 5.047 4.340 0.008 0.000 0.289 86 L C -0.994 176.000 176.870 0.207 0.000 1.044 86 L CA -0.064 54.900 54.840 0.207 0.000 0.807 86 L CB 1.241 43.407 42.059 0.177 0.000 1.192 86 L HN 0.397 nan 8.230 nan 0.000 0.425 87 V N 6.325 126.389 119.914 0.251 0.000 2.448 87 V HA 0.372 4.497 4.120 0.008 0.000 0.295 87 V C -0.353 175.862 176.094 0.202 0.000 1.025 87 V CA -0.694 61.738 62.300 0.219 0.000 0.859 87 V CB 1.523 33.502 31.823 0.260 0.000 0.988 87 V HN 0.696 nan 8.190 nan 0.000 0.431 88 L N 5.808 127.125 121.223 0.157 0.000 2.260 88 L HA 0.467 4.811 4.340 0.008 0.000 0.289 88 L C 0.145 177.083 176.870 0.113 0.000 1.057 88 L CA 0.536 55.463 54.840 0.145 0.000 0.811 88 L CB 0.857 42.982 42.059 0.110 0.000 1.184 88 L HN 0.711 nan 8.230 nan 0.000 0.429 89 Q N 3.644 123.494 119.800 0.082 0.000 2.227 89 Q HA 0.256 4.601 4.340 0.008 0.000 0.245 89 Q C 0.562 176.582 176.000 0.034 0.000 0.926 89 Q CA -0.581 55.256 55.803 0.056 0.000 0.895 89 Q CB 1.481 30.247 28.738 0.045 0.000 1.230 89 Q HN 0.534 nan 8.270 nan 0.000 0.450 90 K N 0.936 121.381 120.400 0.076 0.000 2.360 90 K HA -0.158 4.167 4.320 0.008 0.000 0.201 90 K C 0.652 177.335 176.600 0.138 0.000 1.046 90 K CA 1.311 57.685 56.287 0.144 0.000 0.945 90 K CB 0.083 32.655 32.500 0.120 0.000 0.750 90 K HN 0.607 nan 8.250 nan 0.000 0.464 91 D N -0.979 119.415 120.400 -0.010 0.000 2.340 91 D HA 0.019 4.664 4.640 0.008 0.000 0.220 91 D C 1.122 177.167 176.300 -0.424 0.000 1.039 91 D CA 0.720 54.680 54.000 -0.066 0.000 0.866 91 D CB 0.294 41.072 40.800 -0.036 0.000 0.913 91 D HN 0.230 nan 8.370 nan 0.000 0.523 92 G N 0.203 108.481 108.800 -0.870 0.000 2.234 92 G HA2 -0.283 3.681 3.960 0.008 0.000 0.235 92 G HA3 -0.283 3.681 3.960 0.008 0.000 0.235 92 G C 0.300 174.891 174.900 -0.515 0.000 0.997 92 G CA -0.180 44.024 45.100 -1.493 0.000 0.623 92 G HN 0.441 nan 8.290 nan 0.000 0.514 93 R N 0.219 120.545 120.500 -0.290 0.000 2.410 93 R HA 0.546 4.891 4.340 0.008 0.000 0.288 93 R C -0.136 176.143 176.300 -0.036 0.000 1.051 93 R CA -0.054 55.933 56.100 -0.190 0.000 1.021 93 R CB 0.403 30.585 30.300 -0.197 0.000 1.032 93 R HN 0.480 nan 8.270 nan 0.000 0.481 94 F N -0.416 119.431 119.950 -0.172 0.000 2.375 94 F HA 0.549 5.080 4.527 0.006 0.000 0.361 94 F C -0.648 175.079 175.800 -0.122 0.000 1.117 94 F CA -1.259 56.679 58.000 -0.104 0.000 1.037 94 F CB 0.932 39.880 39.000 -0.086 0.000 1.192 94 F HN -0.025 nan 8.300 nan 0.000 0.452 95 V N 5.316 125.215 119.914 -0.025 0.000 2.581 95 V HA 0.427 4.552 4.120 0.008 0.000 0.303 95 V C 0.132 176.119 176.094 -0.178 0.000 1.041 95 V CA -0.957 61.201 62.300 -0.236 0.000 0.907 95 V CB 2.083 33.660 31.823 -0.410 0.000 0.994 95 V HN 0.755 nan 8.190 nan 0.000 0.442 96 I N 4.466 124.896 120.570 -0.232 0.000 2.312 96 I HA 0.399 4.574 4.170 0.008 0.000 0.290 96 I C -1.046 174.987 176.117 -0.139 0.000 1.008 96 I CA -0.313 60.952 61.300 -0.057 0.000 1.226 96 I CB 0.707 38.702 38.000 -0.007 0.000 1.371 96 I HN 0.522 nan 8.210 nan 0.000 0.468 97 Y N 4.341 124.724 120.300 0.139 0.000 2.360 97 Y HA 0.797 5.354 4.550 0.011 0.000 0.337 97 Y C 0.732 176.718 175.900 0.143 0.000 1.039 97 Y CA -0.463 57.707 58.100 0.116 0.000 1.109 97 Y CB 2.162 40.657 38.460 0.060 0.000 1.201 97 Y HN 0.683 nan 8.280 nan 0.000 0.458 98 G N 2.647 111.570 108.800 0.206 0.000 2.336 98 G HA2 0.305 4.270 3.960 0.008 0.000 0.300 98 G HA3 0.305 4.270 3.960 0.008 0.000 0.300 98 G C -3.201 171.558 174.900 -0.236 0.000 1.375 98 G CA -1.147 43.810 45.100 -0.239 0.000 0.885 98 G HN 0.373 nan 8.290 nan 0.000 0.599 99 P HA 0.494 nan 4.420 nan 0.000 0.318 99 P C 0.219 177.336 177.300 -0.306 0.000 1.309 99 P CA -0.361 62.295 63.100 -0.740 0.000 0.736 99 P CB 0.372 31.788 31.700 -0.474 0.000 1.440 100 V N 0.822 120.606 119.914 -0.218 0.000 2.585 100 V HA -0.088 4.037 4.120 0.008 0.000 0.296 100 V C 1.773 177.848 176.094 -0.033 0.000 1.035 100 V CA 0.343 62.587 62.300 -0.094 0.000 1.084 100 V CB 0.125 31.901 31.823 -0.079 0.000 0.953 100 V HN 0.460 nan 8.190 nan 0.000 0.483 101 L N 5.720 126.961 121.223 0.030 0.000 2.269 101 L HA 0.433 4.778 4.340 0.008 0.000 0.200 101 L C 0.114 177.096 176.870 0.188 0.000 1.069 101 L CA 1.003 55.895 54.840 0.086 0.000 0.804 101 L CB 0.253 42.368 42.059 0.093 0.000 0.987 101 L HN 0.699 nan 8.230 nan 0.000 0.468 102 W N -0.498 120.781 121.300 -0.035 0.000 3.213 102 W HA 0.543 5.205 4.660 0.004 0.000 0.318 102 W C -1.265 175.238 176.519 -0.026 0.000 1.248 102 W CA 0.148 57.476 57.345 -0.027 0.000 1.187 102 W CB 1.184 30.629 29.460 -0.024 0.000 1.403 102 W HN 0.195 nan 8.180 nan 0.000 0.556 103 S N 3.054 118.053 115.700 -1.168 0.000 2.636 103 S HA 0.590 5.065 4.470 0.008 0.000 0.266 103 S C -1.334 172.332 174.600 -1.556 0.000 1.147 103 S CA -1.166 56.260 58.200 -1.290 0.000 0.815 103 S CB 0.796 63.683 63.200 -0.523 0.000 1.119 103 S HN 0.666 nan 8.310 nan 0.000 0.470 104 L N 1.360 121.978 121.223 -1.007 0.000 2.473 104 L HA 0.637 4.982 4.340 0.008 0.000 0.268 104 L C 1.096 177.767 176.870 -0.332 0.000 1.215 104 L CA 0.882 55.395 54.840 -0.546 0.000 0.823 104 L CB 0.116 42.006 42.059 -0.282 0.000 1.099 104 L HN 1.413 nan 8.230 nan 0.000 0.483 105 G N 1.282 109.972 108.800 -0.184 0.000 2.428 105 G HA2 -0.031 3.934 3.960 0.008 0.000 0.681 105 G HA3 -0.031 3.934 3.960 0.008 0.000 0.681 105 G C -2.378 172.478 174.900 -0.073 0.000 1.340 105 G CA -0.751 44.279 45.100 -0.117 0.000 0.915 105 G HN 0.475 nan 8.290 nan 0.000 0.645 106 P HA -0.167 nan 4.420 nan 0.000 0.222 106 P C 1.076 178.369 177.300 -0.011 0.000 0.846 106 P CA 1.473 64.562 63.100 -0.017 0.000 1.068 106 P CB -0.011 31.679 31.700 -0.017 0.000 0.669 107 N N -0.426 118.264 118.700 -0.016 0.000 3.243 107 N HA 0.068 4.812 4.740 0.008 0.000 0.310 107 N C 1.031 176.526 175.510 -0.026 0.000 1.313 107 N CA -0.079 52.967 53.050 -0.007 0.000 1.204 107 N CB -0.613 37.871 38.487 -0.006 0.000 1.483 107 N HN 0.171 nan 8.380 nan 0.000 0.553 108 G N -0.145 108.628 108.800 -0.045 0.000 2.920 108 G HA2 -0.047 3.917 3.960 0.008 0.000 0.208 108 G HA3 -0.047 3.917 3.960 0.008 0.000 0.208 108 G C 0.197 175.071 174.900 -0.043 0.000 1.159 108 G CA -0.066 44.959 45.100 -0.126 0.000 0.784 108 G HN 0.485 nan 8.290 nan 0.000 0.535 109 C N 1.204 120.552 119.300 0.081 0.000 2.298 109 C HA 0.665 5.130 4.460 0.008 0.000 0.323 109 C C 0.700 175.742 174.990 0.086 0.000 1.284 109 C CA -1.521 57.597 59.018 0.167 0.000 1.577 109 C CB 0.193 28.067 27.740 0.222 0.000 2.249 109 C HN 0.426 nan 8.230 nan 0.000 0.497 110 R N 5.290 125.836 120.500 0.077 0.000 2.442 110 R HA 0.347 4.692 4.340 0.008 0.000 0.291 110 R C 0.145 176.470 176.300 0.041 0.000 1.069 110 R CA 0.251 56.378 56.100 0.044 0.000 1.022 110 R CB 0.335 30.654 30.300 0.032 0.000 0.976 110 R HN 0.953 nan 8.270 nan 0.000 0.443 111 R N 0.000 120.518 120.500 0.031 0.000 2.786 111 R HA 0.000 4.345 4.340 0.008 0.000 0.208 111 R CA 0.000 56.116 56.100 0.026 0.000 0.921 111 R CB 0.000 30.314 30.300 0.024 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535