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 2omv_1_B DATA FIRST_RESID -2 DATA SEQUENCE PLGSWVIPPI SCPENEKGPF PKNLVQIKSN KDKEGKVFYS ITGQGADTPP DATA SEQUENCE VGVFIIERET GWLKVTEPLD RERIATYTLF SHAVSSNGNA VEDPMEILIT DATA SEQUENCE VTD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.410 177.300 0.184 0.000 1.155 -2 P CA 0.000 63.170 63.100 0.116 0.000 0.800 -2 P CB 0.000 31.760 31.700 0.100 0.000 0.726 -1 L N 1.922 123.234 121.223 0.148 0.000 1.990 -1 L HA 0.146 4.486 4.340 -0.000 0.000 0.213 -1 L C 1.665 178.664 176.870 0.215 0.000 1.072 -1 L CA 3.241 58.199 54.840 0.197 0.000 0.755 -1 L CB -1.154 40.974 42.059 0.115 0.000 0.889 -1 L HN 0.507 nan 8.230 nan 0.000 0.432 0 G N -1.329 107.528 108.800 0.096 0.000 2.651 0 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.315 0 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.315 0 G C 0.768 175.663 174.900 -0.008 0.000 1.258 0 G CA 0.588 45.695 45.100 0.013 0.000 1.002 0 G HN 0.470 nan 8.290 nan 0.000 0.551 1 S N 0.480 116.119 115.700 -0.103 0.000 2.575 1 S HA 0.274 4.744 4.470 -0.000 0.000 0.237 1 S C 0.269 174.839 174.600 -0.050 0.000 0.975 1 S CA -0.221 57.929 58.200 -0.083 0.000 0.960 1 S CB 0.041 63.169 63.200 -0.121 0.000 0.822 1 S HN 0.404 nan 8.310 nan 0.000 0.472 2 W N 1.649 122.955 121.300 0.010 0.000 2.231 2 W HA 0.260 4.920 4.660 0.000 0.000 0.341 2 W C -0.193 176.313 176.519 -0.022 0.000 1.298 2 W CA -0.250 57.097 57.345 0.003 0.000 1.266 2 W CB 0.471 29.930 29.460 -0.002 0.000 1.172 2 W HN -0.118 nan 8.180 nan 0.000 0.568 3 V N 6.128 126.214 119.914 0.287 0.000 2.447 3 V HA 0.431 4.551 4.120 -0.000 0.000 0.292 3 V C -0.349 175.781 176.094 0.060 0.000 1.021 3 V CA -0.835 61.533 62.300 0.112 0.000 0.850 3 V CB 0.747 32.595 31.823 0.042 0.000 1.005 3 V HN 0.319 nan 8.190 nan 0.000 0.426 4 I N 6.288 126.859 120.570 0.002 0.000 2.548 4 I HA 0.497 4.667 4.170 -0.000 0.000 0.287 4 I C -2.488 173.580 176.117 -0.082 0.000 1.103 4 I CA -1.576 59.676 61.300 -0.079 0.000 1.049 4 I CB 2.739 40.643 38.000 -0.160 0.000 1.232 4 I HN 0.456 nan 8.210 nan 0.000 0.429 5 P HA 0.396 nan 4.420 nan 0.000 0.279 5 P C -2.591 174.662 177.300 -0.078 0.000 1.252 5 P CA -1.444 61.614 63.100 -0.070 0.000 0.811 5 P CB -0.140 31.523 31.700 -0.061 0.000 1.035 6 P HA 0.170 nan 4.420 nan 0.000 0.268 6 P C -0.640 176.625 177.300 -0.059 0.000 1.205 6 P CA 0.350 63.411 63.100 -0.066 0.000 0.771 6 P CB 0.565 32.237 31.700 -0.047 0.000 0.858 7 I N 1.227 121.752 120.570 -0.076 0.000 2.362 7 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 7 I C 0.510 176.601 176.117 -0.043 0.000 0.994 7 I CA -0.321 60.938 61.300 -0.068 0.000 1.158 7 I CB 1.630 39.555 38.000 -0.126 0.000 1.315 7 I HN 0.273 nan 8.210 nan 0.000 0.451 8 S N 5.238 120.937 115.700 -0.002 0.000 2.570 8 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 8 S C -1.238 173.401 174.600 0.066 0.000 1.099 8 S CA -0.397 57.820 58.200 0.028 0.000 0.913 8 S CB 1.468 64.683 63.200 0.024 0.000 1.085 8 S HN 0.709 nan 8.310 nan 0.000 0.480 9 C N 3.864 123.224 119.300 0.101 0.000 2.551 9 C HA 0.573 5.033 4.460 -0.000 0.000 0.332 9 C C -2.831 172.230 174.990 0.117 0.000 1.139 9 C CA -1.379 57.716 59.018 0.130 0.000 1.328 9 C CB 0.987 28.852 27.740 0.207 0.000 1.903 9 C HN 0.644 nan 8.230 nan 0.000 0.459 10 P HA 0.221 nan 4.420 nan 0.000 0.271 10 P C -0.090 177.269 177.300 0.099 0.000 1.218 10 P CA 0.082 63.229 63.100 0.080 0.000 0.780 10 P CB 0.519 32.254 31.700 0.058 0.000 0.901 11 E N 1.314 121.567 120.200 0.089 0.000 2.371 11 E HA 0.120 4.470 4.350 -0.000 0.000 0.257 11 E C -0.402 176.248 176.600 0.083 0.000 1.134 11 E CA -0.675 55.779 56.400 0.090 0.000 0.919 11 E CB -0.344 29.400 29.700 0.074 0.000 1.025 11 E HN 0.364 nan 8.360 nan 0.000 0.438 12 N N 0.076 118.828 118.700 0.086 0.000 2.725 12 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 12 N C -0.917 174.661 175.510 0.113 0.000 1.103 12 N CA 0.476 53.579 53.050 0.087 0.000 0.707 12 N CB -0.727 37.795 38.487 0.058 0.000 1.043 12 N HN 0.532 nan 8.380 nan 0.000 0.553 13 E N 1.478 121.776 120.200 0.162 0.000 2.415 13 E HA 0.026 4.376 4.350 -0.000 0.000 0.262 13 E C 0.736 177.430 176.600 0.158 0.000 1.038 13 E CA 0.370 56.851 56.400 0.134 0.000 0.921 13 E CB 0.630 30.408 29.700 0.130 0.000 0.950 13 E HN 0.385 nan 8.360 nan 0.000 0.438 14 K N 0.065 120.461 120.400 -0.005 0.000 2.106 14 K HA 0.604 4.924 4.320 -0.000 0.000 0.246 14 K C 0.652 177.033 176.600 -0.365 0.000 0.987 14 K CA -0.883 55.379 56.287 -0.041 0.000 0.904 14 K CB 0.847 33.333 32.500 -0.024 0.000 1.071 14 K HN 0.386 nan 8.250 nan 0.000 0.453 15 G N 1.069 109.671 108.800 -0.330 0.000 2.583 15 G HA2 0.218 4.178 3.960 -0.000 0.000 0.275 15 G HA3 0.218 4.178 3.960 -0.000 0.000 0.275 15 G C -2.032 172.652 174.900 -0.360 0.000 1.342 15 G CA -1.030 43.729 45.100 -0.568 0.000 1.030 15 G HN 0.618 nan 8.290 nan 0.000 0.520 16 P HA 0.362 nan 4.420 nan 0.000 0.279 16 P C -1.163 175.927 177.300 -0.350 0.000 1.239 16 P CA -0.276 62.694 63.100 -0.216 0.000 0.789 16 P CB 0.914 32.549 31.700 -0.108 0.000 0.933 17 F N 2.518 122.443 119.950 -0.041 0.000 2.399 17 F HA 0.416 4.943 4.527 0.000 0.000 0.328 17 F C -1.226 174.547 175.800 -0.044 0.000 1.084 17 F CA -1.768 56.204 58.000 -0.046 0.000 1.053 17 F CB -0.079 38.890 39.000 -0.050 0.000 1.209 17 F HN 0.240 nan 8.300 nan 0.000 0.502 18 P HA 0.234 nan 4.420 nan 0.000 0.277 18 P C -1.418 175.911 177.300 0.047 0.000 1.240 18 P CA -0.639 62.569 63.100 0.180 0.000 0.798 18 P CB 0.784 32.546 31.700 0.102 0.000 0.979 19 K N 2.209 122.650 120.400 0.070 0.000 2.213 19 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 19 K C -0.186 176.411 176.600 -0.005 0.000 1.002 19 K CA -0.782 55.469 56.287 -0.060 0.000 0.868 19 K CB 0.941 33.367 32.500 -0.123 0.000 1.093 19 K HN 0.339 nan 8.250 nan 0.000 0.454 20 N N 2.904 121.545 118.700 -0.098 0.000 2.454 20 N HA -0.001 4.739 4.740 -0.000 0.000 0.260 20 N C 0.802 176.366 175.510 0.089 0.000 1.218 20 N CA 0.263 53.268 53.050 -0.074 0.000 0.904 20 N CB 0.636 38.829 38.487 -0.490 0.000 1.065 20 N HN 0.464 nan 8.380 nan 0.000 0.462 21 L N 1.517 122.880 121.223 0.234 0.000 2.416 21 L HA 0.280 4.620 4.340 -0.000 0.000 0.188 21 L C 0.600 177.628 176.870 0.262 0.000 1.145 21 L CA 0.319 55.282 54.840 0.205 0.000 0.826 21 L CB -0.146 42.013 42.059 0.166 0.000 1.064 21 L HN 0.401 nan 8.230 nan 0.000 0.490 22 V N -2.971 117.099 119.914 0.261 0.000 3.114 22 V HA 0.429 4.549 4.120 -0.000 0.000 0.308 22 V C -1.132 174.870 176.094 -0.153 0.000 1.168 22 V CA -0.807 61.555 62.300 0.103 0.000 1.015 22 V CB 1.896 33.697 31.823 -0.035 0.000 1.050 22 V HN 0.264 nan 8.190 nan 0.000 0.433 23 Q N 2.173 121.575 119.800 -0.664 0.000 2.314 23 Q HA 0.662 5.002 4.340 -0.000 0.000 0.259 23 Q C -0.585 175.085 176.000 -0.550 0.000 0.951 23 Q CA -0.719 54.465 55.803 -1.032 0.000 0.909 23 Q CB 1.529 29.253 28.738 -1.691 0.000 1.236 23 Q HN 0.908 nan 8.270 nan 0.000 0.444 24 I N 0.498 120.785 120.570 -0.471 0.000 2.566 24 I HA 0.622 4.792 4.170 -0.000 0.000 0.303 24 I C -1.066 174.753 176.117 -0.497 0.000 0.983 24 I CA -0.620 60.469 61.300 -0.350 0.000 1.235 24 I CB 1.512 39.368 38.000 -0.240 0.000 1.386 24 I HN 0.409 nan 8.210 nan 0.000 0.494 25 K N 2.895 123.178 120.400 -0.194 0.000 2.532 25 K HA 0.502 4.822 4.320 -0.000 0.000 0.265 25 K C -1.401 175.308 176.600 0.181 0.000 0.948 25 K CA -0.784 55.441 56.287 -0.104 0.000 0.842 25 K CB 2.215 34.659 32.500 -0.094 0.000 1.392 25 K HN 0.725 nan 8.250 nan 0.000 0.436 26 S N 0.732 116.546 115.700 0.190 0.000 2.519 26 S HA 0.259 4.729 4.470 -0.000 0.000 0.309 26 S C -0.112 174.464 174.600 -0.040 0.000 1.100 26 S CA -0.671 57.499 58.200 -0.050 0.000 1.059 26 S CB 0.733 63.744 63.200 -0.314 0.000 1.008 26 S HN 0.685 nan 8.310 nan 0.000 0.478 27 N N 2.894 121.556 118.700 -0.063 0.000 2.571 27 N HA 0.009 4.749 4.740 -0.000 0.000 0.189 27 N C 1.202 176.667 175.510 -0.074 0.000 1.154 27 N CA 0.048 53.067 53.050 -0.052 0.000 0.907 27 N CB 0.138 38.602 38.487 -0.037 0.000 0.977 27 N HN 0.456 nan 8.380 nan 0.000 0.449 28 K N 1.125 121.457 120.400 -0.114 0.000 2.360 28 K HA -0.124 4.196 4.320 -0.000 0.000 0.201 28 K C 0.891 177.429 176.600 -0.104 0.000 1.046 28 K CA 0.853 57.069 56.287 -0.120 0.000 0.945 28 K CB -0.201 32.198 32.500 -0.168 0.000 0.750 28 K HN 0.491 nan 8.250 nan 0.000 0.464 29 D N 0.361 120.707 120.400 -0.090 0.000 2.378 29 D HA -0.131 4.509 4.640 -0.000 0.000 0.222 29 D C 1.179 177.440 176.300 -0.065 0.000 0.980 29 D CA 0.715 54.663 54.000 -0.086 0.000 0.907 29 D CB 0.052 40.818 40.800 -0.055 0.000 0.899 29 D HN -0.086 nan 8.370 nan 0.000 0.527 30 K N -0.048 120.320 120.400 -0.054 0.000 2.365 30 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 30 K C 1.277 177.852 176.600 -0.041 0.000 1.045 30 K CA 0.521 56.783 56.287 -0.042 0.000 0.962 30 K CB 0.308 32.787 32.500 -0.035 0.000 0.759 30 K HN 0.257 nan 8.250 nan 0.000 0.469 31 E N -0.236 119.934 120.200 -0.050 0.000 2.511 31 E HA 0.152 4.502 4.350 -0.000 0.000 0.209 31 E C 0.397 176.971 176.600 -0.044 0.000 0.986 31 E CA 0.017 56.392 56.400 -0.043 0.000 0.974 31 E CB 1.288 30.963 29.700 -0.042 0.000 1.030 31 E HN 0.260 nan 8.360 nan 0.000 0.490 32 G N 0.432 109.197 108.800 -0.059 0.000 2.355 32 G HA2 0.102 4.062 3.960 -0.000 0.000 0.296 32 G HA3 0.102 4.062 3.960 -0.000 0.000 0.296 32 G C -1.120 173.716 174.900 -0.107 0.000 1.507 32 G CA -0.880 44.184 45.100 -0.060 0.000 0.823 32 G HN -0.228 nan 8.290 nan 0.000 0.569 33 K N 0.145 120.471 120.400 -0.122 0.000 2.484 33 K HA 0.358 4.678 4.320 -0.000 0.000 0.280 33 K C 0.098 176.449 176.600 -0.415 0.000 1.013 33 K CA 0.036 56.151 56.287 -0.288 0.000 1.029 33 K CB 1.137 33.453 32.500 -0.306 0.000 0.902 33 K HN 0.333 nan 8.250 nan 0.000 0.481 34 V N 5.222 124.782 119.914 -0.590 0.000 2.513 34 V HA 0.455 4.575 4.120 -0.000 0.000 0.299 34 V C -0.531 174.944 176.094 -1.033 0.000 1.035 34 V CA -0.800 61.106 62.300 -0.655 0.000 0.889 34 V CB 1.145 32.633 31.823 -0.559 0.000 0.988 34 V HN 0.460 nan 8.190 nan 0.000 0.440 35 F N 3.231 122.894 119.950 -0.478 0.000 2.482 35 F HA 0.660 5.187 4.527 -0.000 0.000 0.331 35 F C -0.455 175.106 175.800 -0.399 0.000 1.115 35 F CA -0.687 57.114 58.000 -0.333 0.000 0.955 35 F CB 1.438 40.367 39.000 -0.119 0.000 1.136 35 F HN 0.340 nan 8.300 nan 0.000 0.452 36 Y N 0.936 121.393 120.300 0.262 0.000 2.420 36 Y HA 0.652 5.202 4.550 -0.000 0.000 0.334 36 Y C 0.249 176.296 175.900 0.245 0.000 1.094 36 Y CA -0.793 57.460 58.100 0.255 0.000 1.126 36 Y CB 2.061 40.650 38.460 0.216 0.000 1.217 36 Y HN 0.589 nan 8.280 nan 0.000 0.462 37 S N 2.599 118.556 115.700 0.428 0.000 2.607 37 S HA 0.881 5.351 4.470 -0.000 0.000 0.273 37 S C -1.190 173.639 174.600 0.381 0.000 1.148 37 S CA -0.948 57.440 58.200 0.313 0.000 0.833 37 S CB 1.625 64.931 63.200 0.176 0.000 1.130 37 S HN 0.686 nan 8.310 nan 0.000 0.470 38 I N -0.700 120.045 120.570 0.291 0.000 2.647 38 I HA 0.864 5.034 4.170 -0.000 0.000 0.295 38 I C -0.540 175.739 176.117 0.271 0.000 1.078 38 I CA -0.763 60.721 61.300 0.307 0.000 1.048 38 I CB 2.305 40.417 38.000 0.187 0.000 1.239 38 I HN 0.864 nan 8.210 nan 0.000 0.421 39 T N 0.946 115.720 114.554 0.366 0.000 2.907 39 T HA 0.982 5.332 4.350 -0.000 0.000 0.290 39 T C 0.013 174.942 174.700 0.380 0.000 1.066 39 T CA -0.479 61.812 62.100 0.317 0.000 1.012 39 T CB 1.593 70.646 68.868 0.309 0.000 1.184 39 T HN 1.935 nan 8.240 nan 0.000 0.522 40 G N 0.179 109.170 108.800 0.318 0.000 2.392 40 G HA2 0.235 4.195 3.960 -0.000 0.000 0.677 40 G HA3 0.235 4.195 3.960 -0.000 0.000 0.677 40 G C -1.237 173.802 174.900 0.231 0.000 1.334 40 G CA -1.048 44.247 45.100 0.326 0.000 0.961 40 G HN 0.874 nan 8.290 nan 0.000 0.616 41 Q N 0.291 120.225 119.800 0.222 0.000 2.263 41 Q HA 0.482 4.822 4.340 -0.000 0.000 0.270 41 Q C 1.319 177.512 176.000 0.321 0.000 1.104 41 Q CA 2.308 58.241 55.803 0.217 0.000 0.909 41 Q CB 0.367 29.210 28.738 0.175 0.000 1.214 41 Q HN 2.395 nan 8.270 nan 0.000 0.400 42 G N 1.908 110.878 108.800 0.282 0.000 2.218 42 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 42 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 42 G C 0.357 175.389 174.900 0.220 0.000 0.994 42 G CA 0.228 45.505 45.100 0.296 0.000 0.637 42 G HN 0.823 nan 8.290 nan 0.000 0.505 43 A N 0.699 123.640 122.820 0.202 0.000 2.113 43 A HA 0.570 4.890 4.320 -0.000 0.000 0.211 43 A C 1.657 179.315 177.584 0.124 0.000 2.359 43 A CA 1.530 53.669 52.037 0.170 0.000 1.274 43 A CB -0.219 18.892 19.000 0.185 0.000 1.160 43 A HN 0.591 nan 8.150 nan 0.000 0.585 44 D N 0.038 120.513 120.400 0.125 0.000 2.367 44 D HA 0.070 4.710 4.640 -0.000 0.000 0.207 44 D C 0.674 177.022 176.300 0.080 0.000 1.034 44 D CA 1.205 55.259 54.000 0.089 0.000 0.861 44 D CB -0.328 40.517 40.800 0.076 0.000 0.943 44 D HN 0.438 nan 8.370 nan 0.000 0.515 45 T N -3.087 111.527 114.554 0.101 0.000 2.932 45 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 45 T C -3.043 171.715 174.700 0.096 0.000 1.039 45 T CA -2.296 59.856 62.100 0.088 0.000 1.024 45 T CB 2.012 70.935 68.868 0.090 0.000 1.090 45 T HN -0.348 nan 8.240 nan 0.000 0.496 46 P HA 0.116 nan 4.420 nan 0.000 0.261 46 P C -2.375 174.990 177.300 0.108 0.000 1.173 46 P CA -0.596 62.548 63.100 0.074 0.000 0.760 46 P CB -0.277 31.455 31.700 0.053 0.000 0.783 47 P HA 0.012 nan 4.420 nan 0.000 0.280 47 P C -0.351 176.987 177.300 0.062 0.000 1.300 47 P CA 0.144 63.291 63.100 0.079 0.000 0.785 47 P CB 0.343 32.092 31.700 0.082 0.000 0.874 48 V N 4.161 124.099 119.914 0.041 0.000 2.617 48 V HA 0.149 4.269 4.120 -0.000 0.000 0.304 48 V C 1.820 177.916 176.094 0.002 0.000 1.040 48 V CA 1.596 63.917 62.300 0.035 0.000 1.149 48 V CB -0.457 31.383 31.823 0.028 0.000 0.914 48 V HN 1.000 nan 8.190 nan 0.000 0.487 49 G N 3.758 112.566 108.800 0.013 0.000 2.225 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.267 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.267 49 G C 0.597 175.428 174.900 -0.116 0.000 1.024 49 G CA 0.389 45.477 45.100 -0.019 0.000 0.784 49 G HN 0.684 nan 8.290 nan 0.000 0.507 50 V N -1.234 118.556 119.914 -0.207 0.000 2.358 50 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 50 V C 1.333 176.984 176.094 -0.738 0.000 1.047 50 V CA 1.811 63.803 62.300 -0.513 0.000 1.035 50 V CB -0.396 31.036 31.823 -0.650 0.000 0.658 50 V HN 0.364 nan 8.190 nan 0.000 0.452 51 F N -0.006 119.864 119.950 -0.133 0.000 2.480 51 F HA 0.711 5.238 4.527 0.000 0.000 0.329 51 F C -0.004 175.786 175.800 -0.017 0.000 1.091 51 F CA -1.139 56.810 58.000 -0.085 0.000 0.972 51 F CB 1.259 40.184 39.000 -0.125 0.000 1.150 51 F HN -0.038 nan 8.300 nan 0.000 0.467 52 I N 0.803 121.488 120.570 0.192 0.000 3.074 52 I HA 0.730 4.900 4.170 -0.000 0.000 0.310 52 I C -1.738 174.483 176.117 0.173 0.000 1.153 52 I CA -1.057 60.334 61.300 0.151 0.000 0.993 52 I CB 2.800 40.862 38.000 0.104 0.000 1.237 52 I HN 0.644 nan 8.210 nan 0.000 0.443 53 I N 2.010 122.682 120.570 0.171 0.000 2.582 53 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 53 I C -0.564 175.675 176.117 0.203 0.000 1.066 53 I CA -0.418 60.995 61.300 0.189 0.000 1.053 53 I CB 2.237 40.350 38.000 0.189 0.000 1.241 53 I HN 0.837 nan 8.210 nan 0.000 0.421 54 E N 6.617 126.952 120.200 0.225 0.000 2.180 54 E HA 0.118 4.468 4.350 -0.000 0.000 0.283 54 E C 1.065 177.828 176.600 0.271 0.000 1.061 54 E CA -0.385 56.153 56.400 0.229 0.000 0.861 54 E CB 0.826 30.674 29.700 0.246 0.000 1.056 54 E HN 0.655 nan 8.360 nan 0.000 0.407 55 R N 3.493 124.158 120.500 0.275 0.000 2.152 55 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 55 R C 0.711 177.253 176.300 0.402 0.000 1.117 55 R CA 1.612 57.922 56.100 0.351 0.000 0.981 55 R CB 0.036 30.516 30.300 0.300 0.000 0.870 55 R HN 0.420 nan 8.270 nan 0.000 0.451 56 E N 0.595 120.984 120.200 0.315 0.000 2.102 56 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 56 E C 1.953 178.673 176.600 0.201 0.000 0.971 56 E CA 1.810 58.335 56.400 0.209 0.000 0.821 56 E CB 0.081 29.892 29.700 0.186 0.000 0.777 56 E HN 0.580 nan 8.360 nan 0.000 0.460 57 T N -3.293 111.391 114.554 0.217 0.000 3.057 57 T HA 0.237 4.587 4.350 -0.000 0.000 0.254 57 T C 1.712 176.379 174.700 -0.056 0.000 1.094 57 T CA 0.445 62.630 62.100 0.142 0.000 1.088 57 T CB 0.245 69.287 68.868 0.290 0.000 0.934 57 T HN 0.272 nan 8.240 nan 0.000 0.497 58 G N 0.678 109.471 108.800 -0.012 0.000 2.155 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 58 G C -0.088 174.663 174.900 -0.250 0.000 0.983 58 G CA -0.114 44.767 45.100 -0.365 0.000 0.676 58 G HN 0.660 nan 8.290 nan 0.000 0.528 59 W N -0.114 121.164 121.300 -0.036 0.000 2.565 59 W HA 0.539 5.199 4.660 -0.000 0.000 0.325 59 W C 0.785 177.312 176.519 0.014 0.000 1.408 59 W CA -0.769 56.568 57.345 -0.013 0.000 1.350 59 W CB 0.358 29.824 29.460 0.010 0.000 1.426 59 W HN 0.253 nan 8.180 nan 0.000 0.538 60 L N 5.994 127.383 121.223 0.277 0.000 2.305 60 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 60 L C -0.416 176.616 176.870 0.269 0.000 1.085 60 L CA 0.166 55.131 54.840 0.208 0.000 0.813 60 L CB 0.223 42.333 42.059 0.086 0.000 1.157 60 L HN 0.295 nan 8.230 nan 0.000 0.436 61 K N 3.685 124.228 120.400 0.238 0.000 2.435 61 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 61 K C -1.663 175.068 176.600 0.220 0.000 0.954 61 K CA -0.910 55.501 56.287 0.206 0.000 0.820 61 K CB 2.633 35.219 32.500 0.144 0.000 1.292 61 K HN 0.363 nan 8.250 nan 0.000 0.436 62 V N 2.005 122.028 119.914 0.181 0.000 2.472 62 V HA 0.237 4.357 4.120 -0.000 0.000 0.290 62 V C 0.697 176.823 176.094 0.053 0.000 1.037 62 V CA -0.015 62.295 62.300 0.016 0.000 0.908 62 V CB 1.474 33.320 31.823 0.038 0.000 0.985 62 V HN 1.010 nan 8.190 nan 0.000 0.454 63 T N 2.121 116.583 114.554 -0.154 0.000 3.040 63 T HA 0.340 4.690 4.350 -0.000 0.000 0.250 63 T C 0.187 174.619 174.700 -0.448 0.000 1.058 63 T CA 0.503 62.531 62.100 -0.120 0.000 0.988 63 T CB -0.227 68.561 68.868 -0.134 0.000 0.993 63 T HN 0.883 nan 8.240 nan 0.000 0.519 64 E N -0.111 119.646 120.200 -0.739 0.000 2.416 64 E HA 0.516 4.866 4.350 -0.000 0.000 0.280 64 E C -3.433 172.629 176.600 -0.897 0.000 1.055 64 E CA -2.686 53.014 56.400 -1.167 0.000 0.825 64 E CB 0.379 29.723 29.700 -0.594 0.000 1.312 64 E HN -0.087 nan 8.360 nan 0.000 0.452 65 P HA 0.088 nan 4.420 nan 0.000 0.269 65 P C -0.692 176.547 177.300 -0.102 0.000 1.209 65 P CA 0.075 63.091 63.100 -0.139 0.000 0.776 65 P CB 0.418 32.097 31.700 -0.034 0.000 0.876 66 L N 1.834 123.064 121.223 0.012 0.000 2.332 66 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 66 L C 0.247 177.159 176.870 0.069 0.000 1.016 66 L CA -0.496 54.379 54.840 0.058 0.000 0.809 66 L CB 1.157 43.300 42.059 0.141 0.000 1.280 66 L HN 0.281 nan 8.230 nan 0.000 0.447 67 D N 0.168 120.618 120.400 0.082 0.000 2.479 67 D HA 0.171 4.811 4.640 -0.000 0.000 0.246 67 D C 0.437 176.772 176.300 0.059 0.000 1.336 67 D CA -0.482 53.551 54.000 0.056 0.000 0.967 67 D CB 1.738 42.557 40.800 0.032 0.000 1.275 67 D HN 0.458 nan 8.370 nan 0.000 0.577 68 R N 2.410 122.942 120.500 0.054 0.000 2.096 68 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 68 R C 0.874 177.181 176.300 0.012 0.000 1.127 68 R CA 1.528 57.652 56.100 0.040 0.000 0.968 68 R CB 0.363 30.686 30.300 0.039 0.000 0.861 68 R HN 0.246 nan 8.270 nan 0.000 0.440 69 E N 0.004 120.210 120.200 0.011 0.000 2.150 69 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 69 E C 1.999 178.594 176.600 -0.009 0.000 0.985 69 E CA 1.168 57.568 56.400 -0.000 0.000 0.814 69 E CB 0.065 29.767 29.700 0.003 0.000 0.752 69 E HN 0.318 nan 8.360 nan 0.000 0.466 70 R N -0.551 119.946 120.500 -0.004 0.000 2.055 70 R HA 0.184 4.524 4.340 -0.000 0.000 0.228 70 R C 0.249 176.526 176.300 -0.039 0.000 1.143 70 R CA 0.838 56.931 56.100 -0.011 0.000 0.945 70 R CB 0.184 30.486 30.300 0.004 0.000 0.841 70 R HN 0.092 nan 8.270 nan 0.000 0.429 71 I N -0.530 120.008 120.570 -0.054 0.000 2.497 71 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 71 I C 0.036 176.063 176.117 -0.149 0.000 1.060 71 I CA -0.377 60.822 61.300 -0.169 0.000 1.071 71 I CB 2.184 39.992 38.000 -0.321 0.000 1.216 71 I HN 0.077 nan 8.210 nan 0.000 0.442 72 A N 3.576 126.314 122.820 -0.136 0.000 2.132 72 A HA 0.311 4.631 4.320 -0.000 0.000 0.213 72 A C 0.786 178.329 177.584 -0.067 0.000 1.154 72 A CA 0.835 52.834 52.037 -0.063 0.000 0.753 72 A CB 0.217 19.192 19.000 -0.042 0.000 0.826 72 A HN 0.606 nan 8.150 nan 0.000 0.469 73 T N -0.999 113.439 114.554 -0.194 0.000 3.041 73 T HA 0.543 4.893 4.350 -0.000 0.000 0.321 73 T C -1.890 172.627 174.700 -0.305 0.000 1.184 73 T CA -0.271 61.744 62.100 -0.143 0.000 1.050 73 T CB 0.964 69.778 68.868 -0.089 0.000 1.159 73 T HN 0.134 nan 8.240 nan 0.000 0.469 74 Y N 0.856 121.133 120.300 -0.039 0.000 2.409 74 Y HA 0.569 5.119 4.550 -0.000 0.000 0.343 74 Y C 0.624 176.428 175.900 -0.160 0.000 0.973 74 Y CA -0.897 57.169 58.100 -0.056 0.000 1.064 74 Y CB 2.024 40.470 38.460 -0.023 0.000 1.207 74 Y HN 0.424 nan 8.280 nan 0.000 0.452 75 T N 5.180 119.730 114.554 -0.007 0.000 2.772 75 T HA 0.633 4.983 4.350 -0.000 0.000 0.288 75 T C -0.345 174.186 174.700 -0.283 0.000 0.994 75 T CA -0.554 61.428 62.100 -0.197 0.000 0.951 75 T CB 0.101 68.854 68.868 -0.193 0.000 0.933 75 T HN 0.370 nan 8.240 nan 0.000 0.447 76 L N 2.403 123.357 121.223 -0.448 0.000 2.271 76 L HA 0.769 5.109 4.340 -0.000 0.000 0.265 76 L C -1.130 175.279 176.870 -0.769 0.000 1.013 76 L CA -1.285 53.320 54.840 -0.391 0.000 0.820 76 L CB 1.540 43.470 42.059 -0.215 0.000 1.352 76 L HN 0.515 nan 8.230 nan 0.000 0.443 77 F N -0.559 119.367 119.950 -0.039 0.000 2.557 77 F HA 0.366 4.893 4.527 -0.000 0.000 0.316 77 F C 0.153 175.868 175.800 -0.142 0.000 1.141 77 F CA -0.736 57.186 58.000 -0.131 0.000 0.922 77 F CB 2.099 41.043 39.000 -0.093 0.000 1.194 77 F HN 0.317 nan 8.300 nan 0.000 0.443 78 S N 2.383 117.983 115.700 -0.166 0.000 2.585 78 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 78 S C -0.976 173.594 174.600 -0.049 0.000 1.241 78 S CA -0.595 57.537 58.200 -0.114 0.000 1.041 78 S CB 0.825 63.765 63.200 -0.433 0.000 0.987 78 S HN 0.677 nan 8.310 nan 0.000 0.512 79 H N 0.360 119.690 119.070 0.433 0.000 2.717 79 H HA 0.696 5.252 4.556 -0.000 0.000 0.366 79 H C -0.857 174.776 175.328 0.507 0.000 1.132 79 H CA -0.896 55.435 56.048 0.472 0.000 1.180 79 H CB 2.137 32.056 29.762 0.262 0.000 1.678 79 H HN 0.919 nan 8.280 nan 0.000 0.537 80 A N 2.567 125.619 122.820 0.388 0.000 2.385 80 A HA 0.540 4.860 4.320 -0.000 0.000 0.290 80 A C -0.411 177.149 177.584 -0.040 0.000 1.094 80 A CA -0.633 51.408 52.037 0.007 0.000 0.729 80 A CB 0.811 19.596 19.000 -0.359 0.000 1.194 80 A HN 0.447 nan 8.150 nan 0.000 0.442 81 V N 0.770 120.665 119.914 -0.032 0.000 3.074 81 V HA 0.938 5.058 4.120 -0.000 0.000 0.314 81 V C 0.312 176.441 176.094 0.057 0.000 1.117 81 V CA -0.141 62.172 62.300 0.021 0.000 1.014 81 V CB 1.419 33.278 31.823 0.060 0.000 1.057 81 V HN 1.350 nan 8.190 nan 0.000 0.438 82 S N 1.206 116.944 115.700 0.063 0.000 2.661 82 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 82 S C 1.386 176.116 174.600 0.216 0.000 1.225 82 S CA 0.176 58.445 58.200 0.116 0.000 0.986 82 S CB 0.969 64.194 63.200 0.041 0.000 1.008 82 S HN 2.000 nan 8.310 nan 0.000 0.565 83 S N 0.448 116.304 115.700 0.259 0.000 2.469 83 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 83 S C 0.881 175.473 174.600 -0.014 0.000 0.998 83 S CA 0.627 58.909 58.200 0.137 0.000 0.957 83 S CB -0.758 62.566 63.200 0.206 0.000 0.764 83 S HN 0.719 nan 8.310 nan 0.000 0.514 84 N N 1.041 119.748 118.700 0.012 0.000 2.270 84 N HA 0.223 4.963 4.740 -0.000 0.000 0.198 84 N C 1.254 176.752 175.510 -0.020 0.000 1.117 84 N CA 0.709 53.752 53.050 -0.011 0.000 0.845 84 N CB 0.605 39.092 38.487 0.000 0.000 0.980 84 N HN 0.653 nan 8.380 nan 0.000 0.486 85 G N 0.870 109.656 108.800 -0.022 0.000 2.176 85 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 85 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 85 G C -0.079 174.820 174.900 -0.001 0.000 0.979 85 G CA -0.343 44.744 45.100 -0.022 0.000 0.641 85 G HN 0.289 nan 8.290 nan 0.000 0.530 86 N N 1.435 120.138 118.700 0.005 0.000 2.458 86 N HA 0.548 5.288 4.740 -0.000 0.000 0.270 86 N C 0.550 176.065 175.510 0.008 0.000 1.102 86 N CA 0.628 53.681 53.050 0.006 0.000 0.967 86 N CB 1.437 39.924 38.487 -0.001 0.000 1.078 86 N HN 0.719 nan 8.380 nan 0.000 0.471 87 A N 1.452 124.283 122.820 0.018 0.000 2.511 87 A HA 0.180 4.500 4.320 -0.000 0.000 0.242 87 A C 1.318 178.889 177.584 -0.022 0.000 1.069 87 A CA -0.400 51.651 52.037 0.022 0.000 0.763 87 A CB 0.083 19.121 19.000 0.063 0.000 1.001 87 A HN 0.611 nan 8.150 nan 0.000 0.498 88 V N -1.419 118.452 119.914 -0.072 0.000 3.578 88 V HA 0.361 4.481 4.120 -0.000 0.000 0.290 88 V C 0.139 176.118 176.094 -0.191 0.000 1.376 88 V CA 0.193 62.418 62.300 -0.125 0.000 1.083 88 V CB -0.527 31.204 31.823 -0.153 0.000 0.911 88 V HN 0.678 nan 8.190 nan 0.000 0.433 89 E N 0.324 120.414 120.200 -0.184 0.000 2.408 89 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 89 E C -1.587 175.044 176.600 0.050 0.000 0.935 89 E CA -0.609 55.667 56.400 -0.207 0.000 0.775 89 E CB 2.002 31.276 29.700 -0.710 0.000 1.277 89 E HN 0.199 nan 8.360 nan 0.000 0.455 90 D N 2.033 122.520 120.400 0.144 0.000 2.350 90 D HA 0.231 4.871 4.640 -0.000 0.000 0.249 90 D C -2.230 174.280 176.300 0.351 0.000 1.119 90 D CA -1.331 52.788 54.000 0.198 0.000 0.886 90 D CB 0.616 41.510 40.800 0.158 0.000 1.195 90 D HN -0.095 nan 8.370 nan 0.000 0.437 91 P HA -0.025 nan 4.420 nan 0.000 0.264 91 P C -0.285 177.053 177.300 0.064 0.000 1.183 91 P CA 0.024 63.155 63.100 0.051 0.000 0.763 91 P CB 0.380 31.991 31.700 -0.148 0.000 0.807 92 M N 2.940 122.449 119.600 -0.151 0.000 2.101 92 M HA 0.217 4.697 4.480 -0.000 0.000 0.340 92 M C -0.115 176.043 176.300 -0.236 0.000 1.057 92 M CA -0.599 54.518 55.300 -0.305 0.000 0.984 92 M CB 0.696 32.760 32.600 -0.894 0.000 1.560 92 M HN 0.199 nan 8.290 nan 0.000 0.435 93 E N 4.776 124.910 120.200 -0.111 0.000 2.366 93 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 93 E C -1.367 175.007 176.600 -0.377 0.000 1.015 93 E CA 0.138 56.347 56.400 -0.319 0.000 0.906 93 E CB 0.461 30.063 29.700 -0.162 0.000 0.979 93 E HN 0.764 nan 8.360 nan 0.000 0.443 94 I N 5.410 125.694 120.570 -0.477 0.000 2.436 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 94 I C -0.585 175.333 176.117 -0.330 0.000 1.010 94 I CA -0.888 60.195 61.300 -0.362 0.000 1.098 94 I CB 1.590 39.381 38.000 -0.348 0.000 1.266 94 I HN 0.439 nan 8.210 nan 0.000 0.434 95 L N 7.379 128.458 121.223 -0.241 0.000 2.292 95 L HA 0.558 4.898 4.340 -0.000 0.000 0.284 95 L C -0.580 176.189 176.870 -0.169 0.000 1.065 95 L CA -0.269 54.459 54.840 -0.185 0.000 0.806 95 L CB 1.258 43.237 42.059 -0.134 0.000 1.175 95 L HN 0.535 nan 8.230 nan 0.000 0.431 96 I N 4.198 124.682 120.570 -0.143 0.000 2.355 96 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 96 I C -0.025 176.106 176.117 0.023 0.000 0.999 96 I CA -0.359 60.868 61.300 -0.122 0.000 1.163 96 I CB 1.921 39.712 38.000 -0.349 0.000 1.316 96 I HN 0.505 nan 8.210 nan 0.000 0.454 97 T N 5.797 120.363 114.554 0.021 0.000 2.799 97 T HA 0.358 4.708 4.350 -0.000 0.000 0.286 97 T C -0.008 174.751 174.700 0.098 0.000 0.973 97 T CA -0.401 61.727 62.100 0.047 0.000 1.035 97 T CB 1.622 70.498 68.868 0.012 0.000 0.932 97 T HN 0.169 nan 8.240 nan 0.000 0.469 98 V N 5.104 125.090 119.914 0.120 0.000 2.406 98 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 98 V C 0.973 177.117 176.094 0.082 0.000 1.043 98 V CA -0.665 61.719 62.300 0.140 0.000 0.915 98 V CB 0.759 32.692 31.823 0.183 0.000 0.988 98 V HN 1.116 nan 8.190 nan 0.000 0.466 99 T N 1.040 115.638 114.554 0.075 0.000 2.876 99 T HA 0.427 4.777 4.350 -0.000 0.000 0.277 99 T C -0.022 174.707 174.700 0.047 0.000 0.997 99 T CA -0.910 61.219 62.100 0.050 0.000 0.966 99 T CB 1.007 69.899 68.868 0.041 0.000 1.312 99 T HN 0.510 nan 8.240 nan 0.000 0.598 100 D N 0.000 120.421 120.400 0.035 0.000 6.856 100 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 100 D CA 0.000 54.019 54.000 0.031 0.000 0.868 100 D CB 0.000 40.813 40.800 0.022 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683