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 3l70_1_G DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYENDQ 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.032 176.117 -0.142 0.000 1.063 2 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 2 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 3 H N 3.930 122.996 119.070 -0.006 0.000 2.893 3 H HA 0.381 4.937 4.556 0.000 0.000 0.270 3 H C -0.581 174.653 175.328 -0.157 0.000 1.095 3 H CA 0.277 56.265 56.048 -0.099 0.000 1.186 3 H CB 0.746 30.406 29.762 -0.171 0.000 1.562 3 H HN 0.342 nan 8.280 nan 0.000 0.536 4 F N 0.427 120.434 119.950 0.096 0.000 2.332 4 F HA 0.419 4.946 4.527 0.000 0.000 0.368 4 F C 1.044 176.861 175.800 0.027 0.000 1.110 4 F CA 0.237 58.270 58.000 0.054 0.000 1.087 4 F CB 1.675 40.698 39.000 0.038 0.000 1.235 4 F HN 0.228 nan 8.300 nan 0.000 0.470 5 G N 2.508 111.451 108.800 0.238 0.000 2.367 5 G HA2 -0.247 3.713 3.960 0.000 0.000 0.181 5 G HA3 -0.247 3.713 3.960 0.000 0.000 0.181 5 G C 0.408 175.352 174.900 0.074 0.000 1.000 5 G CA -0.377 44.803 45.100 0.132 0.000 0.693 5 G HN 0.527 nan 8.290 nan 0.000 0.480 6 N N 0.299 119.036 118.700 0.062 0.000 2.177 6 N HA 0.273 5.013 4.740 0.000 0.000 0.218 6 N C 1.953 177.481 175.510 0.031 0.000 1.182 6 N CA 0.033 53.102 53.050 0.031 0.000 0.882 6 N CB 0.580 39.071 38.487 0.006 0.000 1.052 6 N HN 0.379 nan 8.380 nan 0.000 0.519 7 L N 0.560 121.805 121.223 0.037 0.000 1.961 7 L HA 0.118 4.458 4.340 0.000 0.000 0.209 7 L C 0.973 177.849 176.870 0.009 0.000 1.075 7 L CA 1.035 55.885 54.840 0.016 0.000 0.749 7 L CB -0.181 41.874 42.059 -0.008 0.000 0.890 7 L HN 0.066 nan 8.230 nan 0.000 0.433 8 A N -0.817 122.011 122.820 0.013 0.000 2.539 8 A HA 0.627 4.947 4.320 0.000 0.000 0.296 8 A C -0.998 176.585 177.584 -0.001 0.000 1.073 8 A CA -0.598 51.441 52.037 0.003 0.000 0.700 8 A CB 1.336 20.336 19.000 -0.001 0.000 1.296 8 A HN 0.134 nan 8.150 nan 0.000 0.405 9 R N 0.949 121.443 120.500 -0.010 0.000 2.248 9 R HA 0.532 4.872 4.340 0.000 0.000 0.328 9 R C -1.472 174.808 176.300 -0.033 0.000 1.067 9 R CA 0.354 56.441 56.100 -0.021 0.000 0.924 9 R CB 0.174 30.461 30.300 -0.022 0.000 1.013 9 R HN 0.471 nan 8.270 nan 0.000 0.454 10 V N 6.186 126.073 119.914 -0.046 0.000 2.638 10 V HA 0.573 4.693 4.120 0.000 0.000 0.306 10 V C -0.363 175.660 176.094 -0.117 0.000 1.052 10 V CA -0.804 61.459 62.300 -0.062 0.000 0.885 10 V CB 2.001 33.803 31.823 -0.035 0.000 0.999 10 V HN 0.792 nan 8.190 nan 0.000 0.424 11 R N 2.298 122.689 120.500 -0.181 0.000 2.673 11 R HA 0.604 4.944 4.340 0.000 0.000 0.281 11 R C -0.323 175.759 176.300 -0.364 0.000 0.991 11 R CA -0.987 54.877 56.100 -0.393 0.000 0.896 11 R CB 1.575 31.471 30.300 -0.672 0.000 1.201 11 R HN 1.002 nan 8.270 nan 0.000 0.457 12 H N 0.157 119.224 119.070 -0.006 0.000 2.903 12 H HA -0.150 4.406 4.556 0.000 0.000 0.285 12 H C -0.571 174.752 175.328 -0.010 0.000 1.231 12 H CA 0.365 56.409 56.048 -0.006 0.000 1.135 12 H CB -1.377 28.386 29.762 0.001 0.000 1.328 12 H HN 0.423 nan 8.280 nan 0.000 0.388 13 I N 1.620 122.218 120.570 0.047 0.000 2.378 13 I HA 0.372 4.543 4.170 0.000 0.000 0.291 13 I C 0.384 176.482 176.117 -0.032 0.000 0.992 13 I CA -0.660 60.650 61.300 0.017 0.000 1.154 13 I CB 1.541 39.542 38.000 0.001 0.000 1.315 13 I HN 0.098 nan 8.210 nan 0.000 0.448 14 I N 5.174 125.706 120.570 -0.064 0.000 2.493 14 I HA 0.452 4.622 4.170 0.000 0.000 0.298 14 I C -0.035 175.896 176.117 -0.309 0.000 0.998 14 I CA -0.420 60.754 61.300 -0.209 0.000 1.137 14 I CB 2.236 40.092 38.000 -0.240 0.000 1.310 14 I HN 0.560 nan 8.210 nan 0.000 0.445 15 T N 1.428 115.721 114.554 -0.435 0.000 2.900 15 T HA 0.648 4.998 4.350 0.000 0.000 0.295 15 T C -1.140 173.263 174.700 -0.494 0.000 1.044 15 T CA -0.796 61.102 62.100 -0.336 0.000 0.995 15 T CB 1.424 70.220 68.868 -0.121 0.000 1.072 15 T HN 0.296 nan 8.240 nan 0.000 0.473 16 Y N 0.316 120.622 120.300 0.010 0.000 2.391 16 Y HA 0.707 5.257 4.550 0.000 0.000 0.341 16 Y C 0.213 176.117 175.900 0.007 0.000 0.965 16 Y CA -0.859 57.246 58.100 0.009 0.000 1.067 16 Y CB 2.517 40.983 38.460 0.009 0.000 1.199 16 Y HN 0.854 nan 8.280 nan 0.000 0.450 17 S N 3.361 119.145 115.700 0.140 0.000 2.564 17 S HA 0.687 5.157 4.470 0.000 0.000 0.274 17 S C -1.203 173.439 174.600 0.070 0.000 1.124 17 S CA -0.931 57.319 58.200 0.084 0.000 0.869 17 S CB 1.579 64.805 63.200 0.044 0.000 1.105 17 S HN 0.461 nan 8.310 nan 0.000 0.472 18 L N 1.603 122.857 121.223 0.051 0.000 2.334 18 L HA 0.585 4.925 4.340 0.000 0.000 0.272 18 L C 0.833 177.726 176.870 0.038 0.000 1.020 18 L CA -0.780 54.088 54.840 0.047 0.000 0.812 18 L CB 1.848 43.931 42.059 0.040 0.000 1.264 18 L HN 0.776 nan 8.230 nan 0.000 0.439 19 S N 1.792 117.527 115.700 0.058 0.000 2.569 19 S HA 0.103 4.573 4.470 0.000 0.000 0.274 19 S C -1.754 172.859 174.600 0.020 0.000 1.353 19 S CA -0.569 57.676 58.200 0.076 0.000 1.023 19 S CB 0.773 64.070 63.200 0.161 0.000 0.876 19 S HN 0.432 nan 8.310 nan 0.000 0.540 20 P HA 0.117 nan 4.420 nan 0.000 0.229 20 P C 0.405 177.529 177.300 -0.293 0.000 1.160 20 P CA 0.828 63.779 63.100 -0.247 0.000 0.777 20 P CB -0.002 31.437 31.700 -0.436 0.000 0.814 21 F N -0.299 119.654 119.950 0.006 0.000 2.780 21 F HA 0.046 4.573 4.527 0.000 0.000 0.299 21 F C 1.976 177.779 175.800 0.006 0.000 1.146 21 F CA 0.725 58.728 58.000 0.005 0.000 1.428 21 F CB -0.344 38.658 39.000 0.004 0.000 1.115 21 F HN -0.093 nan 8.300 nan 0.000 0.583 22 E N 0.329 120.615 120.200 0.144 0.000 2.415 22 E HA 0.030 4.380 4.350 0.000 0.000 0.197 22 E C 0.580 177.209 176.600 0.050 0.000 1.007 22 E CA 0.230 56.684 56.400 0.091 0.000 0.890 22 E CB 0.035 29.780 29.700 0.075 0.000 0.891 22 E HN 0.541 nan 8.360 nan 0.000 0.496 23 Q N 0.170 119.984 119.800 0.023 0.000 2.418 23 Q HA 0.560 4.900 4.340 0.000 0.000 0.276 23 Q C -0.317 175.676 176.000 -0.012 0.000 1.081 23 Q CA -0.946 54.859 55.803 0.004 0.000 0.864 23 Q CB 1.495 30.229 28.738 -0.005 0.000 1.384 23 Q HN -0.202 nan 8.270 nan 0.000 0.467 24 R N -0.106 120.388 120.500 -0.010 0.000 2.410 24 R HA 0.422 4.762 4.340 0.000 0.000 0.288 24 R C 0.556 176.837 176.300 -0.031 0.000 1.051 24 R CA 0.248 56.339 56.100 -0.015 0.000 1.021 24 R CB 1.071 31.369 30.300 -0.004 0.000 1.032 24 R HN 0.865 nan 8.270 nan 0.000 0.481 25 A N 3.656 126.453 122.820 -0.038 0.000 1.877 25 A HA -0.051 4.269 4.320 0.000 0.000 0.216 25 A C 1.121 178.682 177.584 -0.039 0.000 1.186 25 A CA 1.072 53.081 52.037 -0.047 0.000 0.620 25 A CB -0.152 18.820 19.000 -0.048 0.000 0.822 25 A HN 0.662 nan 8.150 nan 0.000 0.443 26 I N 1.296 121.846 120.570 -0.034 0.000 2.750 26 I HA 0.233 4.403 4.170 0.000 0.000 0.279 26 I C -2.530 173.564 176.117 -0.038 0.000 1.206 26 I CA -1.661 59.615 61.300 -0.041 0.000 1.101 26 I CB 1.316 39.287 38.000 -0.048 0.000 1.431 26 I HN 0.144 nan 8.210 nan 0.000 0.551 27 P HA 0.210 nan 4.420 nan 0.000 0.276 27 P C -0.385 176.900 177.300 -0.025 0.000 1.244 27 P CA -0.176 62.913 63.100 -0.018 0.000 0.801 27 P CB 0.562 32.257 31.700 -0.010 0.000 1.006 28 N N 1.013 119.709 118.700 -0.006 0.000 2.699 28 N HA -0.189 4.551 4.740 0.000 0.000 0.256 28 N C 1.219 176.702 175.510 -0.046 0.000 0.993 28 N CA 0.453 53.505 53.050 0.004 0.000 0.759 28 N CB -1.694 36.802 38.487 0.014 0.000 0.906 28 N HN 0.506 nan 8.380 nan 0.000 0.541 29 I N -0.923 119.568 120.570 -0.132 0.000 2.208 29 I HA -0.291 3.879 4.170 0.000 0.000 0.245 29 I C 1.819 177.683 176.117 -0.422 0.000 1.097 29 I CA 1.789 62.886 61.300 -0.339 0.000 1.363 29 I CB -0.258 37.395 38.000 -0.577 0.000 1.051 29 I HN 0.146 nan 8.210 nan 0.000 0.413 30 F N 0.457 120.410 119.950 0.005 0.000 2.317 30 F HA -0.091 4.436 4.527 0.000 0.000 0.293 30 F C 2.803 178.608 175.800 0.008 0.000 1.085 30 F CA 0.983 58.985 58.000 0.004 0.000 1.390 30 F CB -0.456 38.542 39.000 -0.003 0.000 1.077 30 F HN 0.026 nan 8.300 nan 0.000 0.517 31 S N -1.322 114.472 115.700 0.157 0.000 2.461 31 S HA -0.100 4.370 4.470 0.000 0.000 0.228 31 S C 1.234 175.872 174.600 0.062 0.000 1.005 31 S CA 1.429 59.688 58.200 0.099 0.000 0.942 31 S CB -0.095 63.152 63.200 0.078 0.000 0.776 31 S HN 0.401 nan 8.310 nan 0.000 0.514 32 D N 0.616 121.038 120.400 0.036 0.000 2.871 32 D HA 0.437 5.077 4.640 0.000 0.000 0.291 32 D C 1.948 178.255 176.300 0.011 0.000 1.150 32 D CA 0.689 54.703 54.000 0.024 0.000 0.999 32 D CB -0.429 40.380 40.800 0.014 0.000 1.452 32 D HN 0.218 nan 8.370 nan 0.000 0.465 33 A N 1.527 124.331 122.820 -0.026 0.000 1.837 33 A HA -0.141 4.179 4.320 0.000 0.000 0.216 33 A C 2.315 179.889 177.584 -0.016 0.000 1.210 33 A CA 1.865 53.877 52.037 -0.043 0.000 0.632 33 A CB -1.320 17.618 19.000 -0.104 0.000 0.843 33 A HN 0.335 nan 8.150 nan 0.000 0.448 34 L N -0.340 120.858 121.223 -0.041 0.000 1.997 34 L HA -0.192 4.148 4.340 0.000 0.000 0.216 34 L C -0.183 176.753 176.870 0.109 0.000 1.074 34 L CA 2.088 56.940 54.840 0.020 0.000 0.763 34 L CB -1.913 40.150 42.059 0.007 0.000 0.890 34 L HN 0.256 nan 8.230 nan 0.000 0.434 35 P HA -0.187 nan 4.420 nan 0.000 0.215 35 P C 1.210 178.618 177.300 0.181 0.000 1.163 35 P CA 1.534 64.730 63.100 0.160 0.000 0.894 35 P CB -0.111 31.656 31.700 0.112 0.000 0.791 36 N N -0.801 117.963 118.700 0.107 0.000 2.166 36 N HA -0.104 4.636 4.740 0.000 0.000 0.186 36 N C 1.690 177.247 175.510 0.078 0.000 1.019 36 N CA 1.151 54.247 53.050 0.077 0.000 0.856 36 N CB -0.682 37.830 38.487 0.041 0.000 0.993 36 N HN 0.005 nan 8.380 nan 0.000 0.426 37 V N 1.046 121.015 119.914 0.091 0.000 2.287 37 V HA -0.224 3.896 4.120 0.000 0.000 0.248 37 V C 2.157 178.333 176.094 0.136 0.000 1.053 37 V CA 1.472 63.825 62.300 0.088 0.000 1.027 37 V CB -0.686 31.184 31.823 0.078 0.000 0.646 37 V HN 0.518 nan 8.190 nan 0.000 0.447 38 W N 1.498 122.821 121.300 0.040 0.000 2.333 38 W HA -0.247 4.413 4.660 0.000 0.000 0.316 38 W C 2.752 179.343 176.519 0.120 0.000 1.215 38 W CA 2.237 59.627 57.345 0.075 0.000 1.278 38 W CB -0.309 29.178 29.460 0.046 0.000 1.154 38 W HN 0.167 nan 8.180 nan 0.000 0.486 39 R N 0.681 121.181 120.500 -0.000 0.000 2.096 39 R HA -0.228 4.112 4.340 0.000 0.000 0.240 39 R C 2.434 178.641 176.300 -0.154 0.000 1.139 39 R CA 2.131 58.176 56.100 -0.092 0.000 0.952 39 R CB -0.506 29.808 30.300 0.022 0.000 0.854 39 R HN 0.202 nan 8.270 nan 0.000 0.436 40 R N -0.681 119.770 120.500 -0.081 0.000 2.075 40 R HA -0.152 4.188 4.340 0.000 0.000 0.232 40 R C 2.284 178.505 176.300 -0.132 0.000 1.126 40 R CA 1.559 57.611 56.100 -0.081 0.000 0.963 40 R CB -0.554 29.731 30.300 -0.025 0.000 0.858 40 R HN 0.269 nan 8.270 nan 0.000 0.435 41 F N 1.978 121.745 119.950 -0.304 0.000 2.102 41 F HA -0.203 4.324 4.527 0.000 0.000 0.298 41 F C 2.251 177.746 175.800 -0.508 0.000 1.105 41 F CA 1.636 59.412 58.000 -0.373 0.000 1.239 41 F CB -0.292 38.464 39.000 -0.407 0.000 0.991 41 F HN -0.137 nan 8.300 nan 0.000 0.474 42 S N 0.185 115.492 115.700 -0.654 0.000 2.359 42 S HA -0.274 4.196 4.470 0.000 0.000 0.223 42 S C 2.213 176.528 174.600 -0.476 0.000 1.039 42 S CA 1.812 59.597 58.200 -0.691 0.000 1.042 42 S CB -1.107 61.718 63.200 -0.624 0.000 0.915 42 S HN 0.638 nan 8.310 nan 0.000 0.439 43 S N 0.687 116.196 115.700 -0.317 0.000 2.469 43 S HA -0.066 4.404 4.470 0.000 0.000 0.238 43 S C 1.650 176.118 174.600 -0.219 0.000 0.998 43 S CA 0.746 58.830 58.200 -0.194 0.000 0.957 43 S CB -0.199 62.923 63.200 -0.130 0.000 0.764 43 S HN 0.330 nan 8.310 nan 0.000 0.514 44 Q N 0.314 119.905 119.800 -0.349 0.000 2.442 44 Q HA 0.265 4.605 4.340 0.000 0.000 0.228 44 Q C 2.428 178.155 176.000 -0.455 0.000 0.902 44 Q CA 0.801 56.404 55.803 -0.333 0.000 0.933 44 Q CB -0.526 28.043 28.738 -0.281 0.000 1.071 44 Q HN 0.490 nan 8.270 nan 0.000 0.562 45 V N 1.240 120.682 119.914 -0.787 0.000 2.311 45 V HA -0.278 3.842 4.120 0.000 0.000 0.256 45 V C 1.826 177.525 176.094 -0.657 0.000 1.077 45 V CA 1.943 63.693 62.300 -0.918 0.000 1.067 45 V CB -0.809 30.166 31.823 -1.413 0.000 0.659 45 V HN 0.181 nan 8.190 nan 0.000 0.451 46 F N -0.065 119.732 119.950 -0.255 0.000 2.802 46 F HA 0.094 4.621 4.527 0.000 0.000 0.300 46 F C 2.043 177.751 175.800 -0.153 0.000 1.168 46 F CA 0.606 58.506 58.000 -0.167 0.000 1.433 46 F CB -0.499 38.424 39.000 -0.130 0.000 1.115 46 F HN 0.137 nan 8.300 nan 0.000 0.582 47 K N -0.721 119.635 120.400 -0.072 0.000 2.244 47 K HA 0.094 4.415 4.320 0.000 0.000 0.200 47 K C 1.903 178.399 176.600 -0.173 0.000 1.052 47 K CA 0.597 56.827 56.287 -0.095 0.000 0.980 47 K CB 0.073 32.509 32.500 -0.107 0.000 0.838 47 K HN 0.022 nan 8.250 nan 0.000 0.481 48 V N 1.253 121.017 119.914 -0.250 0.000 2.341 48 V HA -0.074 4.046 4.120 0.000 0.000 0.240 48 V C 2.244 178.092 176.094 -0.410 0.000 1.035 48 V CA 1.767 63.842 62.300 -0.374 0.000 1.033 48 V CB -0.575 31.037 31.823 -0.352 0.000 0.678 48 V HN 0.273 nan 8.190 nan 0.000 0.464 49 A N 0.965 123.631 122.820 -0.257 0.000 1.881 49 A HA -0.227 4.093 4.320 0.000 0.000 0.219 49 A C 0.537 178.105 177.584 -0.026 0.000 1.215 49 A CA 2.681 54.653 52.037 -0.109 0.000 0.648 49 A CB -2.199 16.746 19.000 -0.091 0.000 0.832 49 A HN 0.502 nan 8.150 nan 0.000 0.455 50 P HA -0.224 nan 4.420 nan 0.000 0.216 50 P C -1.245 176.087 177.300 0.054 0.000 1.151 50 P CA 3.033 66.155 63.100 0.037 0.000 0.953 50 P CB -0.944 30.772 31.700 0.026 0.000 0.789 51 P HA -0.176 nan 4.420 nan 0.000 0.218 51 P C 1.582 179.029 177.300 0.245 0.000 1.148 51 P CA 1.650 64.793 63.100 0.071 0.000 0.822 51 P CB -0.548 31.150 31.700 -0.004 0.000 0.784 52 F N -0.633 119.343 119.950 0.042 0.000 2.186 52 F HA -0.142 4.385 4.527 0.000 0.000 0.299 52 F C 2.446 178.304 175.800 0.096 0.000 1.090 52 F CA 0.018 58.050 58.000 0.054 0.000 1.307 52 F CB -0.442 38.575 39.000 0.029 0.000 1.019 52 F HN -0.113 nan 8.300 nan 0.000 0.489 53 L N 0.802 122.198 121.223 0.289 0.000 2.027 53 L HA -0.036 4.304 4.340 0.000 0.000 0.206 53 L C 2.391 179.412 176.870 0.251 0.000 1.074 53 L CA 2.181 57.161 54.840 0.234 0.000 0.745 53 L CB -1.449 40.709 42.059 0.165 0.000 0.898 53 L HN 0.018 nan 8.230 nan 0.000 0.433 54 G N -0.917 108.000 108.800 0.195 0.000 2.442 54 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 54 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 54 G C 1.607 176.614 174.900 0.178 0.000 1.141 54 G CA 0.952 46.148 45.100 0.160 0.000 0.763 54 G HN 0.682 nan 8.290 nan 0.000 0.554 55 A N 0.153 123.097 122.820 0.207 0.000 1.883 55 A HA -0.092 4.228 4.320 0.000 0.000 0.217 55 A C 2.212 179.924 177.584 0.213 0.000 1.186 55 A CA 1.811 53.959 52.037 0.186 0.000 0.624 55 A CB -0.800 18.302 19.000 0.171 0.000 0.822 55 A HN 0.488 nan 8.150 nan 0.000 0.444 56 Y N 0.729 121.112 120.300 0.138 0.000 2.128 56 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 56 Y C 1.974 178.016 175.900 0.236 0.000 1.154 56 Y CA 1.968 60.172 58.100 0.174 0.000 1.149 56 Y CB -0.418 38.118 38.460 0.127 0.000 0.976 56 Y HN 0.247 nan 8.280 nan 0.000 0.505 57 L N -0.782 120.536 121.223 0.158 0.000 1.955 57 L HA -0.260 4.080 4.340 0.000 0.000 0.213 57 L C 2.479 179.383 176.870 0.056 0.000 1.072 57 L CA 1.495 56.380 54.840 0.075 0.000 0.755 57 L CB -1.185 40.961 42.059 0.145 0.000 0.888 57 L HN 0.324 nan 8.230 nan 0.000 0.432 58 L N -0.719 120.570 121.223 0.110 0.000 2.089 58 L HA -0.307 4.034 4.340 0.000 0.000 0.213 58 L C 2.488 179.453 176.870 0.159 0.000 1.079 58 L CA 1.915 56.847 54.840 0.154 0.000 0.758 58 L CB -0.820 41.316 42.059 0.128 0.000 0.891 58 L HN 0.281 nan 8.230 nan 0.000 0.433 59 Y N -0.389 119.895 120.300 -0.027 0.000 2.114 59 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 59 Y C 2.612 178.430 175.900 -0.136 0.000 1.143 59 Y CA 1.973 60.021 58.100 -0.087 0.000 1.135 59 Y CB -0.736 37.641 38.460 -0.138 0.000 0.980 59 Y HN 0.233 nan 8.280 nan 0.000 0.499 60 S N 0.244 115.668 115.700 -0.459 0.000 2.353 60 S HA -0.257 4.213 4.470 0.000 0.000 0.222 60 S C 1.556 175.998 174.600 -0.264 0.000 1.035 60 S CA 1.474 59.398 58.200 -0.460 0.000 1.025 60 S CB -1.065 61.917 63.200 -0.363 0.000 0.902 60 S HN 0.762 nan 8.310 nan 0.000 0.440 61 W N 2.305 123.474 121.300 -0.218 0.000 2.289 61 W HA -0.185 4.475 4.660 0.000 0.000 0.328 61 W C 2.433 178.868 176.519 -0.140 0.000 1.241 61 W CA 1.806 59.073 57.345 -0.130 0.000 1.221 61 W CB -1.310 28.103 29.460 -0.079 0.000 1.175 61 W HN 0.271 nan 8.180 nan 0.000 0.457 62 G N -0.658 107.995 108.800 -0.246 0.000 2.550 62 G HA2 -0.349 3.611 3.960 0.000 0.000 0.222 62 G HA3 -0.349 3.611 3.960 0.000 0.000 0.222 62 G C 1.365 175.977 174.900 -0.479 0.000 1.113 62 G CA 1.914 46.708 45.100 -0.510 0.000 0.748 62 G HN 0.406 nan 8.290 nan 0.000 0.585 63 T N 0.522 114.791 114.554 -0.475 0.000 2.770 63 T HA -0.067 4.283 4.350 0.000 0.000 0.263 63 T C 2.493 177.042 174.700 -0.252 0.000 1.039 63 T CA 1.447 63.323 62.100 -0.374 0.000 1.142 63 T CB -0.197 68.337 68.868 -0.557 0.000 0.868 63 T HN 0.412 nan 8.240 nan 0.000 0.435 64 Q N 0.555 120.165 119.800 -0.316 0.000 2.124 64 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 64 Q C 2.374 178.198 176.000 -0.293 0.000 0.977 64 Q CA 1.348 57.004 55.803 -0.246 0.000 0.850 64 Q CB -0.169 28.446 28.738 -0.206 0.000 0.901 64 Q HN 0.416 nan 8.270 nan 0.000 0.429 65 E N 0.687 120.574 120.200 -0.521 0.000 2.153 65 E HA -0.189 4.161 4.350 0.000 0.000 0.194 65 E C 1.406 177.841 176.600 -0.276 0.000 0.988 65 E CA 0.885 56.960 56.400 -0.541 0.000 0.811 65 E CB -0.237 28.752 29.700 -1.186 0.000 0.746 65 E HN 0.338 nan 8.360 nan 0.000 0.466 66 F N 1.009 120.729 119.950 -0.383 0.000 2.259 66 F HA 0.034 4.561 4.527 0.000 0.000 0.298 66 F C 1.815 177.512 175.800 -0.172 0.000 1.088 66 F CA 1.175 59.028 58.000 -0.245 0.000 1.358 66 F CB 0.145 39.011 39.000 -0.224 0.000 1.040 66 F HN -0.000 nan 8.300 nan 0.000 0.505 67 E N 0.096 120.164 120.200 -0.220 0.000 2.122 67 E HA -0.127 4.224 4.350 0.000 0.000 0.190 67 E C 2.327 178.795 176.600 -0.221 0.000 0.977 67 E CA 0.425 56.670 56.400 -0.260 0.000 0.820 67 E CB -0.441 29.176 29.700 -0.139 0.000 0.770 67 E HN 0.409 nan 8.360 nan 0.000 0.462 68 R N 0.875 121.267 120.500 -0.179 0.000 2.096 68 R HA -0.041 4.299 4.340 0.000 0.000 0.235 68 R C 2.226 178.444 176.300 -0.137 0.000 1.127 68 R CA 0.730 56.749 56.100 -0.133 0.000 0.968 68 R CB -0.115 30.116 30.300 -0.116 0.000 0.861 68 R HN 0.128 nan 8.270 nan 0.000 0.440 69 L N 0.187 121.305 121.223 -0.175 0.000 2.552 69 L HA -0.044 4.296 4.340 0.000 0.000 0.227 69 L C 1.902 178.661 176.870 -0.185 0.000 1.146 69 L CA 0.841 55.588 54.840 -0.154 0.000 0.858 69 L CB -0.072 41.906 42.059 -0.135 0.000 0.969 69 L HN 0.115 nan 8.230 nan 0.000 0.451 70 K N -0.550 119.706 120.400 -0.240 0.000 2.284 70 K HA 0.076 4.396 4.320 0.000 0.000 0.198 70 K C 0.707 177.231 176.600 -0.126 0.000 1.048 70 K CA -0.098 56.057 56.287 -0.219 0.000 0.987 70 K CB 0.337 32.661 32.500 -0.292 0.000 0.800 70 K HN 0.137 nan 8.250 nan 0.000 0.486 71 R N 2.432 122.868 120.500 -0.107 0.000 2.801 71 R HA 0.034 4.374 4.340 0.000 0.000 0.273 71 R C 0.308 176.589 176.300 -0.032 0.000 1.080 71 R CA 0.237 56.301 56.100 -0.060 0.000 1.197 71 R CB 0.032 30.299 30.300 -0.055 0.000 1.109 71 R HN 0.190 nan 8.270 nan 0.000 0.535 72 K N 0.130 120.533 120.400 0.006 0.000 2.123 72 K HA 0.279 4.599 4.320 0.000 0.000 0.259 72 K C -0.395 176.222 176.600 0.028 0.000 0.960 72 K CA -0.745 55.570 56.287 0.046 0.000 0.872 72 K CB 1.060 33.650 32.500 0.151 0.000 1.079 72 K HN 0.267 nan 8.250 nan 0.000 0.440 73 N N 3.074 121.766 118.700 -0.014 0.000 2.462 73 N HA 0.171 4.911 4.740 0.000 0.000 0.242 73 N C -1.770 173.700 175.510 -0.066 0.000 1.010 73 N CA -2.447 50.576 53.050 -0.046 0.000 0.939 73 N CB 1.130 39.569 38.487 -0.080 0.000 1.127 73 N HN 0.427 nan 8.380 nan 0.000 0.509 74 P HA -0.200 nan 4.420 nan 0.000 0.219 74 P C 0.469 177.753 177.300 -0.027 0.000 1.144 74 P CA 0.860 63.996 63.100 0.061 0.000 0.806 74 P CB 0.110 31.846 31.700 0.061 0.000 0.771 75 A N -0.298 122.475 122.820 -0.080 0.000 2.258 75 A HA -0.068 4.252 4.320 0.000 0.000 0.206 75 A C 1.417 178.895 177.584 -0.176 0.000 1.222 75 A CA 0.878 52.859 52.037 -0.094 0.000 0.822 75 A CB -0.717 18.242 19.000 -0.069 0.000 0.804 75 A HN 0.113 nan 8.150 nan 0.000 0.483 76 D N -2.250 117.930 120.400 -0.365 0.000 2.441 76 D HA 0.124 4.764 4.640 0.000 0.000 0.210 76 D C 0.051 176.011 176.300 -0.567 0.000 1.102 76 D CA 0.441 54.126 54.000 -0.525 0.000 0.840 76 D CB 0.174 40.518 40.800 -0.759 0.000 0.990 76 D HN 0.703 nan 8.370 nan 0.000 0.505 77 Y N 0.506 120.801 120.300 -0.008 0.000 2.527 77 Y HA 0.255 4.805 4.550 0.000 0.000 0.247 77 Y C 1.616 177.513 175.900 -0.006 0.000 1.138 77 Y CA -0.255 57.840 58.100 -0.008 0.000 1.228 77 Y CB 0.711 39.166 38.460 -0.009 0.000 1.252 77 Y HN -0.190 nan 8.280 nan 0.000 0.531 78 E N 1.003 121.249 120.200 0.077 0.000 2.472 78 E HA -0.109 4.241 4.350 0.000 0.000 0.200 78 E C -0.166 176.459 176.600 0.042 0.000 1.046 78 E CA 0.841 57.273 56.400 0.053 0.000 0.871 78 E CB -0.169 29.543 29.700 0.020 0.000 0.806 78 E HN 0.547 nan 8.360 nan 0.000 0.533 79 N N 0.041 118.769 118.700 0.045 0.000 2.628 79 N HA 0.069 4.809 4.740 0.000 0.000 0.299 79 N C -0.917 174.619 175.510 0.043 0.000 1.834 79 N CA -0.030 53.040 53.050 0.033 0.000 0.871 79 N CB 1.025 39.522 38.487 0.017 0.000 1.377 79 N HN -0.091 nan 8.380 nan 0.000 0.493 80 D N 0.407 120.846 120.400 0.065 0.000 2.369 80 D HA -0.031 4.609 4.640 0.000 0.000 0.211 80 D C 0.730 177.054 176.300 0.040 0.000 1.077 80 D CA 0.064 54.105 54.000 0.068 0.000 0.842 80 D CB 0.282 41.154 40.800 0.119 0.000 0.947 80 D HN 0.445 nan 8.370 nan 0.000 0.509 81 Q N 0.000 119.818 119.800 0.031 0.000 2.315 81 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 81 Q CA 0.000 55.813 55.803 0.018 0.000 1.022 81 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 81 Q HN 0.000 nan 8.270 nan 0.000 0.481