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 2omu_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSWVIPP ISCPENEKGP FPKNLVQIKS NKDKEGKVFY SITGQGADTP DATA SEQUENCE PVGVFIIERE TGWLKVTEPL DRERIATYTL FSHAVSSNGN AVEDPMEILI DATA SEQUENCE TVTDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 -3 G C 0.000 174.941 174.900 0.068 0.000 0.946 -3 G CA 0.000 45.130 45.100 0.051 0.000 0.502 -2 P HA 0.591 nan 4.420 nan 0.000 0.296 -2 P C 0.305 177.687 177.300 0.136 0.000 1.301 -2 P CA -0.658 62.501 63.100 0.098 0.000 0.862 -2 P CB 2.349 34.114 31.700 0.108 0.000 1.046 -1 L N 1.832 123.130 121.223 0.125 0.000 2.162 -1 L HA 0.190 4.558 4.340 0.047 0.000 0.205 -1 L C 1.350 178.371 176.870 0.252 0.000 1.086 -1 L CA 2.227 57.169 54.840 0.170 0.000 0.778 -1 L CB -1.188 40.934 42.059 0.104 0.000 0.928 -1 L HN 0.834 nan 8.230 nan 0.000 0.446 0 G N -0.554 108.336 108.800 0.149 0.000 2.611 0 G HA2 -0.388 3.600 3.960 0.047 0.000 0.301 0 G HA3 -0.388 3.600 3.960 0.047 0.000 0.301 0 G C 0.665 175.580 174.900 0.025 0.000 1.233 0 G CA 0.384 45.528 45.100 0.074 0.000 0.993 0 G HN 0.369 nan 8.290 nan 0.000 0.553 1 S N 0.420 116.064 115.700 -0.093 0.000 2.575 1 S HA 0.288 4.786 4.470 0.047 0.000 0.237 1 S C 0.156 174.691 174.600 -0.110 0.000 0.975 1 S CA -0.191 57.944 58.200 -0.108 0.000 0.960 1 S CB 0.028 63.139 63.200 -0.149 0.000 0.822 1 S HN 0.400 nan 8.310 nan 0.000 0.472 2 W N 1.515 122.818 121.300 0.005 0.000 2.181 2 W HA 0.338 5.022 4.660 0.040 0.000 0.335 2 W C -0.193 176.308 176.519 -0.030 0.000 1.310 2 W CA -0.349 56.993 57.345 -0.004 0.000 1.226 2 W CB 0.521 29.973 29.460 -0.012 0.000 1.155 2 W HN -0.135 nan 8.180 nan 0.000 0.565 3 V N 5.988 126.059 119.914 0.262 0.000 2.380 3 V HA 0.399 4.547 4.120 0.047 0.000 0.286 3 V C -0.341 175.789 176.094 0.060 0.000 1.015 3 V CA -0.849 61.514 62.300 0.104 0.000 0.834 3 V CB 0.723 32.563 31.823 0.029 0.000 1.009 3 V HN 0.328 nan 8.190 nan 0.000 0.428 4 I N 6.378 126.954 120.570 0.009 0.000 2.468 4 I HA 0.464 4.662 4.170 0.047 0.000 0.285 4 I C -2.311 173.760 176.117 -0.077 0.000 1.039 4 I CA -1.653 59.607 61.300 -0.068 0.000 1.074 4 I CB 2.523 40.443 38.000 -0.132 0.000 1.228 4 I HN 0.454 nan 8.210 nan 0.000 0.436 5 P HA 0.284 nan 4.420 nan 0.000 0.274 5 P C -2.499 174.755 177.300 -0.077 0.000 1.231 5 P CA -0.996 62.060 63.100 -0.072 0.000 0.790 5 P CB -0.162 31.496 31.700 -0.070 0.000 0.951 6 P HA 0.229 nan 4.420 nan 0.000 0.275 6 P C -0.755 176.510 177.300 -0.058 0.000 1.228 6 P CA 0.196 63.257 63.100 -0.065 0.000 0.786 6 P CB 0.612 32.284 31.700 -0.047 0.000 0.927 7 I N 1.512 122.038 120.570 -0.072 0.000 2.410 7 I HA 0.291 4.489 4.170 0.047 0.000 0.286 7 I C 0.314 176.407 176.117 -0.040 0.000 1.009 7 I CA -0.369 60.893 61.300 -0.064 0.000 1.111 7 I CB 1.584 39.512 38.000 -0.120 0.000 1.262 7 I HN 0.339 nan 8.210 nan 0.000 0.443 8 S N 4.948 120.647 115.700 -0.002 0.000 2.568 8 S HA 0.834 5.332 4.470 0.047 0.000 0.293 8 S C -0.653 173.983 174.600 0.059 0.000 1.089 8 S CA -0.735 57.482 58.200 0.027 0.000 0.945 8 S CB 1.993 65.207 63.200 0.024 0.000 1.077 8 S HN 0.756 nan 8.310 nan 0.000 0.485 9 C N -0.144 119.212 119.300 0.093 0.000 2.516 9 C HA 0.729 5.217 4.460 0.047 0.000 0.338 9 C C -3.169 171.890 174.990 0.114 0.000 1.132 9 C CA -1.855 57.234 59.018 0.120 0.000 1.310 9 C CB 0.648 28.497 27.740 0.181 0.000 1.898 9 C HN 0.666 nan 8.230 nan 0.000 0.452 10 P HA 0.215 nan 4.420 nan 0.000 0.269 10 P C 0.112 177.470 177.300 0.096 0.000 1.209 10 P CA 0.411 63.559 63.100 0.080 0.000 0.776 10 P CB 0.600 32.337 31.700 0.061 0.000 0.876 11 E N 2.214 122.465 120.200 0.085 0.000 2.392 11 E HA 0.108 4.486 4.350 0.047 0.000 0.256 11 E C -0.110 176.536 176.600 0.076 0.000 1.145 11 E CA -0.684 55.766 56.400 0.084 0.000 0.929 11 E CB -0.177 29.564 29.700 0.069 0.000 0.998 11 E HN 0.274 nan 8.360 nan 0.000 0.442 12 N N 0.247 118.992 118.700 0.074 0.000 2.735 12 N HA -0.185 4.583 4.740 0.047 0.000 0.248 12 N C -1.010 174.560 175.510 0.100 0.000 1.083 12 N CA 1.173 54.267 53.050 0.073 0.000 0.703 12 N CB -1.446 37.072 38.487 0.050 0.000 1.005 12 N HN 0.660 nan 8.380 nan 0.000 0.550 13 E N 0.400 120.690 120.200 0.150 0.000 2.404 13 E HA 0.128 4.506 4.350 0.047 0.000 0.261 13 E C 0.489 177.222 176.600 0.223 0.000 1.074 13 E CA 0.051 56.553 56.400 0.170 0.000 0.917 13 E CB 0.776 30.606 29.700 0.216 0.000 0.965 13 E HN -0.015 nan 8.360 nan 0.000 0.433 14 K N 0.722 121.164 120.400 0.070 0.000 2.095 14 K HA 0.336 4.684 4.320 0.047 0.000 0.252 14 K C 0.294 176.732 176.600 -0.271 0.000 0.977 14 K CA -0.445 55.856 56.287 0.023 0.000 0.900 14 K CB 1.573 34.070 32.500 -0.006 0.000 1.060 14 K HN 0.653 nan 8.250 nan 0.000 0.449 15 G N 1.712 110.339 108.800 -0.289 0.000 2.529 15 G HA2 0.173 4.161 3.960 0.047 0.000 0.277 15 G HA3 0.173 4.161 3.960 0.047 0.000 0.277 15 G C -1.962 172.694 174.900 -0.406 0.000 1.383 15 G CA -0.460 44.255 45.100 -0.640 0.000 1.050 15 G HN 0.412 nan 8.290 nan 0.000 0.526 16 P HA 0.397 nan 4.420 nan 0.000 0.277 16 P C -1.303 175.726 177.300 -0.451 0.000 1.240 16 P CA -0.260 62.674 63.100 -0.276 0.000 0.798 16 P CB 0.981 32.601 31.700 -0.134 0.000 0.979 17 F N 1.293 121.222 119.950 -0.036 0.000 2.432 17 F HA 0.439 4.990 4.527 0.040 0.000 0.329 17 F C -1.387 174.391 175.800 -0.038 0.000 1.076 17 F CA -1.914 56.062 58.000 -0.041 0.000 1.018 17 F CB -0.248 38.724 39.000 -0.046 0.000 1.201 17 F HN 0.208 nan 8.300 nan 0.000 0.489 18 P HA 0.215 nan 4.420 nan 0.000 0.272 18 P C -1.333 175.999 177.300 0.054 0.000 1.223 18 P CA -0.733 62.475 63.100 0.179 0.000 0.784 18 P CB 0.667 32.430 31.700 0.105 0.000 0.923 19 K N 2.008 122.453 120.400 0.076 0.000 2.292 19 K HA 0.259 4.607 4.320 0.047 0.000 0.257 19 K C -0.532 176.079 176.600 0.018 0.000 0.940 19 K CA -0.697 55.561 56.287 -0.049 0.000 0.811 19 K CB 0.659 33.072 32.500 -0.145 0.000 1.120 19 K HN 0.270 nan 8.250 nan 0.000 0.428 20 N N 4.400 123.067 118.700 -0.055 0.000 2.447 20 N HA 0.011 4.779 4.740 0.047 0.000 0.263 20 N C 0.665 176.252 175.510 0.129 0.000 1.226 20 N CA 0.222 53.279 53.050 0.012 0.000 0.906 20 N CB 0.664 38.957 38.487 -0.324 0.000 1.060 20 N HN 0.577 nan 8.380 nan 0.000 0.468 21 L N 1.607 122.970 121.223 0.234 0.000 2.296 21 L HA 0.229 4.597 4.340 0.047 0.000 0.193 21 L C 0.722 177.735 176.870 0.238 0.000 1.123 21 L CA 0.466 55.422 54.840 0.194 0.000 0.805 21 L CB -0.147 42.004 42.059 0.154 0.000 1.004 21 L HN 0.396 nan 8.230 nan 0.000 0.478 22 V N -3.016 117.030 119.914 0.219 0.000 3.114 22 V HA 0.420 4.568 4.120 0.047 0.000 0.308 22 V C -1.047 174.921 176.094 -0.210 0.000 1.168 22 V CA -0.849 61.484 62.300 0.056 0.000 1.015 22 V CB 1.881 33.668 31.823 -0.060 0.000 1.050 22 V HN 0.272 nan 8.190 nan 0.000 0.433 23 Q N 2.252 121.613 119.800 -0.732 0.000 2.340 23 Q HA 0.652 5.020 4.340 0.047 0.000 0.259 23 Q C -0.499 175.157 176.000 -0.573 0.000 0.964 23 Q CA -0.712 54.445 55.803 -1.077 0.000 0.900 23 Q CB 1.478 29.230 28.738 -1.644 0.000 1.228 23 Q HN 0.916 nan 8.270 nan 0.000 0.449 24 I N 0.666 120.944 120.570 -0.486 0.000 2.488 24 I HA 0.621 4.819 4.170 0.047 0.000 0.299 24 I C -0.857 174.989 176.117 -0.452 0.000 0.984 24 I CA -0.668 60.426 61.300 -0.342 0.000 1.250 24 I CB 1.450 39.314 38.000 -0.227 0.000 1.389 24 I HN 0.368 nan 8.210 nan 0.000 0.488 25 K N 3.238 123.542 120.400 -0.161 0.000 2.532 25 K HA 0.427 4.775 4.320 0.047 0.000 0.265 25 K C -1.679 174.995 176.600 0.124 0.000 0.948 25 K CA -0.547 55.691 56.287 -0.081 0.000 0.842 25 K CB 2.358 34.792 32.500 -0.109 0.000 1.392 25 K HN 0.823 nan 8.250 nan 0.000 0.436 26 S N 2.101 117.865 115.700 0.105 0.000 2.519 26 S HA 0.264 4.762 4.470 0.047 0.000 0.309 26 S C 0.390 174.929 174.600 -0.101 0.000 1.100 26 S CA -0.592 57.517 58.200 -0.152 0.000 1.059 26 S CB 0.805 63.781 63.200 -0.374 0.000 1.008 26 S HN 0.598 nan 8.310 nan 0.000 0.478 27 N N 3.399 122.030 118.700 -0.114 0.000 2.513 27 N HA -0.057 4.711 4.740 0.047 0.000 0.187 27 N C 0.889 176.343 175.510 -0.093 0.000 1.056 27 N CA 0.659 53.659 53.050 -0.083 0.000 0.907 27 N CB 0.013 38.459 38.487 -0.069 0.000 0.954 27 N HN 0.558 nan 8.380 nan 0.000 0.445 28 K N 1.031 121.351 120.400 -0.134 0.000 2.555 28 K HA -0.061 4.287 4.320 0.047 0.000 0.193 28 K C 0.818 177.349 176.600 -0.114 0.000 1.032 28 K CA 0.479 56.689 56.287 -0.128 0.000 1.004 28 K CB -0.074 32.327 32.500 -0.165 0.000 0.804 28 K HN 0.435 nan 8.250 nan 0.000 0.496 29 D N 0.833 121.174 120.400 -0.099 0.000 2.347 29 D HA -0.137 4.531 4.640 0.047 0.000 0.213 29 D C 1.280 177.538 176.300 -0.069 0.000 0.985 29 D CA 0.575 54.519 54.000 -0.092 0.000 0.879 29 D CB 0.006 40.771 40.800 -0.057 0.000 0.919 29 D HN 0.334 nan 8.370 nan 0.000 0.526 30 K N 0.776 121.142 120.400 -0.057 0.000 2.374 30 K HA 0.037 4.385 4.320 0.047 0.000 0.196 30 K C 0.863 177.439 176.600 -0.040 0.000 1.023 30 K CA 0.096 56.357 56.287 -0.043 0.000 1.103 30 K CB -0.072 32.407 32.500 -0.034 0.000 0.848 30 K HN 0.221 nan 8.250 nan 0.000 0.528 31 E N 0.449 120.620 120.200 -0.048 0.000 2.609 31 E HA 0.303 4.681 4.350 0.047 0.000 0.208 31 E C -0.125 176.450 176.600 -0.042 0.000 1.013 31 E CA -0.567 55.809 56.400 -0.040 0.000 1.093 31 E CB 0.750 30.426 29.700 -0.039 0.000 1.129 31 E HN 0.297 nan 8.360 nan 0.000 0.450 32 G N 0.828 109.599 108.800 -0.048 0.000 2.348 32 G HA2 -0.064 3.924 3.960 0.047 0.000 0.606 32 G HA3 -0.064 3.924 3.960 0.047 0.000 0.606 32 G C -1.300 173.545 174.900 -0.092 0.000 1.466 32 G CA -1.290 43.782 45.100 -0.047 0.000 0.950 32 G HN 0.032 nan 8.290 nan 0.000 0.657 33 K N -0.438 119.899 120.400 -0.106 0.000 2.489 33 K HA 0.472 4.820 4.320 0.047 0.000 0.278 33 K C 0.467 176.811 176.600 -0.427 0.000 1.000 33 K CA 0.032 56.152 56.287 -0.279 0.000 1.012 33 K CB 1.079 33.403 32.500 -0.294 0.000 0.903 33 K HN 0.548 nan 8.250 nan 0.000 0.485 34 V N 4.380 123.924 119.914 -0.616 0.000 2.628 34 V HA 0.516 4.664 4.120 0.047 0.000 0.306 34 V C -0.876 174.611 176.094 -1.013 0.000 1.045 34 V CA -0.810 61.097 62.300 -0.654 0.000 0.905 34 V CB 1.066 32.550 31.823 -0.564 0.000 0.997 34 V HN 0.490 nan 8.190 nan 0.000 0.436 35 F N 2.929 122.614 119.950 -0.443 0.000 2.518 35 F HA 0.667 5.217 4.527 0.039 0.000 0.323 35 F C -0.546 175.066 175.800 -0.313 0.000 1.129 35 F CA -0.663 57.183 58.000 -0.258 0.000 0.920 35 F CB 1.450 40.399 39.000 -0.084 0.000 1.160 35 F HN 0.328 nan 8.300 nan 0.000 0.440 36 Y N 0.817 121.269 120.300 0.252 0.000 2.457 36 Y HA 0.695 5.268 4.550 0.038 0.000 0.333 36 Y C 0.217 176.262 175.900 0.243 0.000 1.119 36 Y CA -0.828 57.420 58.100 0.246 0.000 1.143 36 Y CB 2.212 40.796 38.460 0.206 0.000 1.230 36 Y HN 0.588 nan 8.280 nan 0.000 0.469 37 S N 2.224 118.184 115.700 0.434 0.000 2.579 37 S HA 0.874 5.372 4.470 0.047 0.000 0.272 37 S C -1.178 173.655 174.600 0.388 0.000 1.141 37 S CA -0.942 57.468 58.200 0.350 0.000 0.843 37 S CB 1.681 65.045 63.200 0.274 0.000 1.122 37 S HN 0.692 nan 8.310 nan 0.000 0.468 38 I N -0.866 119.889 120.570 0.308 0.000 2.730 38 I HA 0.893 5.091 4.170 0.047 0.000 0.298 38 I C -0.565 175.722 176.117 0.284 0.000 1.089 38 I CA -0.782 60.677 61.300 0.265 0.000 1.041 38 I CB 2.346 40.428 38.000 0.137 0.000 1.235 38 I HN 0.873 nan 8.210 nan 0.000 0.423 39 T N 0.626 115.372 114.554 0.320 0.000 2.887 39 T HA 0.964 5.342 4.350 0.047 0.000 0.292 39 T C -0.003 174.864 174.700 0.278 0.000 1.087 39 T CA -0.448 61.827 62.100 0.290 0.000 1.009 39 T CB 1.463 70.528 68.868 0.328 0.000 1.203 39 T HN 2.025 nan 8.240 nan 0.000 0.518 40 G N 1.149 110.090 108.800 0.235 0.000 2.423 40 G HA2 0.359 4.347 3.960 0.047 0.000 0.684 40 G HA3 0.359 4.347 3.960 0.047 0.000 0.684 40 G C -1.076 173.945 174.900 0.203 0.000 1.309 40 G CA -0.443 44.801 45.100 0.240 0.000 0.950 40 G HN 1.254 nan 8.290 nan 0.000 0.587 41 Q N 0.045 119.966 119.800 0.201 0.000 2.274 41 Q HA 0.497 4.865 4.340 0.047 0.000 0.280 41 Q C 1.266 177.475 176.000 0.348 0.000 1.047 41 Q CA 0.957 56.889 55.803 0.215 0.000 0.907 41 Q CB 0.991 29.825 28.738 0.161 0.000 1.171 41 Q HN 2.666 nan 8.270 nan 0.000 0.381 42 G N 1.097 110.093 108.800 0.326 0.000 2.213 42 G HA2 -0.207 3.781 3.960 0.047 0.000 0.226 42 G HA3 -0.207 3.781 3.960 0.047 0.000 0.226 42 G C 0.484 175.533 174.900 0.249 0.000 0.992 42 G CA 0.141 45.456 45.100 0.357 0.000 0.632 42 G HN 1.168 nan 8.290 nan 0.000 0.511 43 A N 0.639 123.590 122.820 0.219 0.000 2.213 43 A HA 0.558 4.906 4.320 0.047 0.000 0.220 43 A C 1.644 179.304 177.584 0.128 0.000 2.232 43 A CA 1.570 53.712 52.037 0.176 0.000 1.017 43 A CB -0.179 18.932 19.000 0.184 0.000 1.372 43 A HN 0.654 nan 8.150 nan 0.000 0.614 44 D N -0.030 120.447 120.400 0.127 0.000 2.379 44 D HA 0.087 4.755 4.640 0.047 0.000 0.208 44 D C 0.590 176.939 176.300 0.082 0.000 1.065 44 D CA 1.095 55.151 54.000 0.094 0.000 0.848 44 D CB -0.341 40.511 40.800 0.086 0.000 0.949 44 D HN 0.421 nan 8.370 nan 0.000 0.509 45 T N -3.068 111.544 114.554 0.098 0.000 2.924 45 T HA 0.600 4.978 4.350 0.047 0.000 0.291 45 T C -3.050 171.705 174.700 0.092 0.000 1.045 45 T CA -2.315 59.835 62.100 0.083 0.000 1.015 45 T CB 2.010 70.925 68.868 0.079 0.000 1.103 45 T HN -0.334 nan 8.240 nan 0.000 0.496 46 P HA 0.171 nan 4.420 nan 0.000 0.262 46 P C -2.403 174.956 177.300 0.099 0.000 1.182 46 P CA -0.772 62.370 63.100 0.070 0.000 0.761 46 P CB -0.376 31.352 31.700 0.047 0.000 0.795 47 P HA 0.013 nan 4.420 nan 0.000 0.281 47 P C -0.299 177.046 177.300 0.076 0.000 1.286 47 P CA -0.095 63.056 63.100 0.084 0.000 0.772 47 P CB 0.267 32.021 31.700 0.089 0.000 0.862 48 V N 0.636 120.579 119.914 0.048 0.000 2.740 48 V HA 0.475 4.622 4.120 0.047 0.000 0.303 48 V C 1.357 177.457 176.094 0.011 0.000 1.054 48 V CA 0.413 62.739 62.300 0.044 0.000 1.106 48 V CB -0.360 31.485 31.823 0.037 0.000 0.957 48 V HN 0.912 nan 8.190 nan 0.000 0.486 49 G N 2.411 111.223 108.800 0.020 0.000 2.203 49 G HA2 -0.216 3.772 3.960 0.047 0.000 0.263 49 G HA3 -0.216 3.772 3.960 0.047 0.000 0.263 49 G C 0.386 175.219 174.900 -0.110 0.000 1.012 49 G CA 0.382 45.473 45.100 -0.014 0.000 0.749 49 G HN 1.254 nan 8.290 nan 0.000 0.512 50 V N -1.333 118.464 119.914 -0.194 0.000 2.427 50 V HA 0.158 4.306 4.120 0.047 0.000 0.248 50 V C 1.194 176.816 176.094 -0.787 0.000 1.051 50 V CA 1.730 63.727 62.300 -0.506 0.000 1.048 50 V CB -0.395 31.063 31.823 -0.608 0.000 0.666 50 V HN 0.353 nan 8.190 nan 0.000 0.456 51 F N -0.050 119.831 119.950 -0.115 0.000 2.495 51 F HA 0.713 5.265 4.527 0.042 0.000 0.327 51 F C -0.094 175.697 175.800 -0.014 0.000 1.103 51 F CA -1.246 56.706 58.000 -0.080 0.000 0.949 51 F CB 1.465 40.388 39.000 -0.128 0.000 1.142 51 F HN -0.068 nan 8.300 nan 0.000 0.457 52 I N 0.986 121.673 120.570 0.194 0.000 2.934 52 I HA 0.722 4.920 4.170 0.047 0.000 0.306 52 I C -1.690 174.528 176.117 0.169 0.000 1.110 52 I CA -1.018 60.373 61.300 0.152 0.000 1.019 52 I CB 2.808 40.872 38.000 0.106 0.000 1.227 52 I HN 0.635 nan 8.210 nan 0.000 0.434 53 I N 2.329 122.998 120.570 0.165 0.000 2.545 53 I HA 0.332 4.530 4.170 0.047 0.000 0.292 53 I C -0.347 175.887 176.117 0.194 0.000 1.040 53 I CA -0.464 60.941 61.300 0.176 0.000 1.068 53 I CB 2.095 40.196 38.000 0.167 0.000 1.251 53 I HN 0.827 nan 8.210 nan 0.000 0.424 54 E N 7.023 127.350 120.200 0.212 0.000 2.166 54 E HA 0.070 4.448 4.350 0.047 0.000 0.279 54 E C 1.192 177.948 176.600 0.260 0.000 1.095 54 E CA -0.312 56.219 56.400 0.219 0.000 0.888 54 E CB 0.755 30.596 29.700 0.234 0.000 1.041 54 E HN 0.669 nan 8.360 nan 0.000 0.414 55 R N 3.669 124.327 120.500 0.263 0.000 2.103 55 R HA -0.222 4.146 4.340 0.047 0.000 0.242 55 R C 0.723 177.261 176.300 0.396 0.000 1.142 55 R CA 2.006 58.306 56.100 0.334 0.000 0.960 55 R CB -0.142 30.331 30.300 0.288 0.000 0.858 55 R HN 0.412 nan 8.270 nan 0.000 0.439 56 E N 0.191 120.585 120.200 0.325 0.000 2.478 56 E HA -0.027 4.351 4.350 0.047 0.000 0.194 56 E C 1.303 178.012 176.600 0.181 0.000 1.045 56 E CA 1.309 57.849 56.400 0.234 0.000 0.868 56 E CB 0.718 30.558 29.700 0.233 0.000 0.885 56 E HN 0.707 nan 8.360 nan 0.000 0.505 57 T N -4.978 109.717 114.554 0.234 0.000 2.954 57 T HA 0.322 4.700 4.350 0.047 0.000 0.252 57 T C 1.679 176.360 174.700 -0.032 0.000 0.983 57 T CA 0.236 62.438 62.100 0.170 0.000 0.941 57 T CB 0.528 69.592 68.868 0.326 0.000 1.141 57 T HN 0.176 nan 8.240 nan 0.000 0.500 58 G N 0.874 109.652 108.800 -0.036 0.000 2.148 58 G HA2 -0.240 3.748 3.960 0.047 0.000 0.254 58 G HA3 -0.240 3.748 3.960 0.047 0.000 0.254 58 G C -0.135 174.602 174.900 -0.271 0.000 0.981 58 G CA -0.148 44.678 45.100 -0.455 0.000 0.670 58 G HN 0.615 nan 8.290 nan 0.000 0.528 59 W N -0.085 121.179 121.300 -0.059 0.000 2.446 59 W HA 0.581 5.263 4.660 0.036 0.000 0.316 59 W C 0.646 177.163 176.519 -0.003 0.000 1.376 59 W CA -0.759 56.567 57.345 -0.032 0.000 1.300 59 W CB 0.543 30.001 29.460 -0.004 0.000 1.351 59 W HN 0.227 nan 8.180 nan 0.000 0.530 60 L N 5.972 127.327 121.223 0.220 0.000 2.290 60 L HA 0.372 4.740 4.340 0.047 0.000 0.284 60 L C -0.509 176.505 176.870 0.241 0.000 1.078 60 L CA -0.071 54.870 54.840 0.167 0.000 0.815 60 L CB 0.158 42.243 42.059 0.042 0.000 1.162 60 L HN 0.310 nan 8.230 nan 0.000 0.435 61 K N 3.677 124.216 120.400 0.232 0.000 2.385 61 K HA 0.651 4.999 4.320 0.047 0.000 0.248 61 K C -1.568 175.176 176.600 0.239 0.000 0.955 61 K CA -0.903 55.512 56.287 0.213 0.000 0.816 61 K CB 2.621 35.213 32.500 0.152 0.000 1.250 61 K HN 0.380 nan 8.250 nan 0.000 0.434 62 V N 1.677 121.709 119.914 0.197 0.000 2.547 62 V HA 0.274 4.422 4.120 0.047 0.000 0.299 62 V C 0.624 176.756 176.094 0.064 0.000 1.040 62 V CA -0.033 62.279 62.300 0.019 0.000 0.913 62 V CB 1.606 33.454 31.823 0.042 0.000 0.992 62 V HN 1.023 nan 8.190 nan 0.000 0.449 63 T N 1.763 116.221 114.554 -0.160 0.000 3.023 63 T HA 0.352 4.730 4.350 0.047 0.000 0.253 63 T C 0.170 174.580 174.700 -0.483 0.000 1.038 63 T CA 0.483 62.508 62.100 -0.124 0.000 0.962 63 T CB -0.168 68.618 68.868 -0.137 0.000 1.018 63 T HN 0.870 nan 8.240 nan 0.000 0.521 64 E N 0.082 119.790 120.200 -0.819 0.000 2.423 64 E HA 0.534 4.912 4.350 0.047 0.000 0.280 64 E C -3.429 172.613 176.600 -0.930 0.000 1.030 64 E CA -2.647 53.056 56.400 -1.161 0.000 0.812 64 E CB 0.530 29.888 29.700 -0.570 0.000 1.313 64 E HN -0.093 nan 8.360 nan 0.000 0.456 65 P HA 0.106 nan 4.420 nan 0.000 0.269 65 P C -0.735 176.493 177.300 -0.120 0.000 1.209 65 P CA 0.084 63.073 63.100 -0.185 0.000 0.776 65 P CB 0.426 32.087 31.700 -0.065 0.000 0.876 66 L N 1.816 123.033 121.223 -0.010 0.000 2.332 66 L HA 0.611 4.979 4.340 0.047 0.000 0.269 66 L C 0.149 177.053 176.870 0.057 0.000 1.016 66 L CA -0.571 54.292 54.840 0.039 0.000 0.809 66 L CB 1.219 43.348 42.059 0.118 0.000 1.280 66 L HN 0.264 nan 8.230 nan 0.000 0.447 67 D N -0.121 120.322 120.400 0.071 0.000 2.575 67 D HA 0.197 4.865 4.640 0.047 0.000 0.250 67 D C 0.472 176.805 176.300 0.055 0.000 1.279 67 D CA -0.522 53.509 54.000 0.051 0.000 0.925 67 D CB 1.691 42.508 40.800 0.027 0.000 1.261 67 D HN 0.420 nan 8.370 nan 0.000 0.567 68 R N 2.419 122.951 120.500 0.052 0.000 2.159 68 R HA -0.083 4.285 4.340 0.047 0.000 0.237 68 R C 0.987 177.295 176.300 0.013 0.000 1.131 68 R CA 1.147 57.271 56.100 0.039 0.000 0.982 68 R CB 0.315 30.639 30.300 0.039 0.000 0.868 68 R HN 0.401 nan 8.270 nan 0.000 0.453 69 E N -0.166 120.041 120.200 0.012 0.000 2.482 69 E HA -0.081 4.297 4.350 0.047 0.000 0.196 69 E C 1.439 178.035 176.600 -0.006 0.000 1.047 69 E CA 0.526 56.927 56.400 0.001 0.000 0.869 69 E CB 0.308 30.010 29.700 0.004 0.000 0.836 69 E HN 0.402 nan 8.360 nan 0.000 0.520 70 R N -0.552 119.945 120.500 -0.005 0.000 2.098 70 R HA 0.329 4.697 4.340 0.047 0.000 0.203 70 R C 0.709 176.982 176.300 -0.045 0.000 1.166 70 R CA 0.432 56.523 56.100 -0.014 0.000 1.090 70 R CB 0.826 31.127 30.300 0.002 0.000 0.992 70 R HN -0.048 nan 8.270 nan 0.000 0.477 71 I N 0.241 120.775 120.570 -0.059 0.000 2.497 71 I HA 0.243 4.441 4.170 0.047 0.000 0.284 71 I C 0.050 176.081 176.117 -0.142 0.000 1.060 71 I CA -0.375 60.809 61.300 -0.193 0.000 1.071 71 I CB 2.150 39.902 38.000 -0.413 0.000 1.216 71 I HN 0.130 nan 8.210 nan 0.000 0.442 72 A N 3.629 126.374 122.820 -0.125 0.000 2.147 72 A HA 0.331 4.679 4.320 0.047 0.000 0.211 72 A C 0.762 178.326 177.584 -0.033 0.000 1.160 72 A CA 0.770 52.782 52.037 -0.041 0.000 0.781 72 A CB 0.245 19.229 19.000 -0.028 0.000 0.842 72 A HN 0.610 nan 8.150 nan 0.000 0.475 73 T N -1.080 113.386 114.554 -0.146 0.000 3.041 73 T HA 0.555 4.933 4.350 0.047 0.000 0.321 73 T C -1.892 172.676 174.700 -0.219 0.000 1.184 73 T CA -0.230 61.818 62.100 -0.088 0.000 1.050 73 T CB 1.054 69.883 68.868 -0.065 0.000 1.159 73 T HN 0.132 nan 8.240 nan 0.000 0.469 74 Y N 0.737 121.016 120.300 -0.035 0.000 2.425 74 Y HA 0.550 5.130 4.550 0.052 0.000 0.344 74 Y C 0.490 176.313 175.900 -0.129 0.000 0.969 74 Y CA -0.851 57.222 58.100 -0.046 0.000 1.052 74 Y CB 2.232 40.669 38.460 -0.039 0.000 1.215 74 Y HN 0.439 nan 8.280 nan 0.000 0.451 75 T N 5.273 119.857 114.554 0.050 0.000 2.772 75 T HA 0.589 4.967 4.350 0.047 0.000 0.288 75 T C -0.417 174.234 174.700 -0.082 0.000 0.994 75 T CA -0.547 61.502 62.100 -0.086 0.000 0.951 75 T CB 0.071 68.891 68.868 -0.080 0.000 0.933 75 T HN 0.344 nan 8.240 nan 0.000 0.447 76 L N 2.738 123.813 121.223 -0.247 0.000 2.313 76 L HA 0.716 5.084 4.340 0.047 0.000 0.268 76 L C -0.989 175.599 176.870 -0.470 0.000 1.010 76 L CA -1.124 53.605 54.840 -0.185 0.000 0.814 76 L CB 1.528 43.467 42.059 -0.199 0.000 1.304 76 L HN 0.526 nan 8.230 nan 0.000 0.441 77 F N -0.199 119.674 119.950 -0.128 0.000 2.518 77 F HA 0.337 4.889 4.527 0.043 0.000 0.323 77 F C 0.356 175.905 175.800 -0.418 0.000 1.129 77 F CA -0.589 57.254 58.000 -0.262 0.000 0.920 77 F CB 2.211 41.113 39.000 -0.164 0.000 1.160 77 F HN 0.376 nan 8.300 nan 0.000 0.440 78 S N 2.728 118.148 115.700 -0.468 0.000 2.654 78 S HA 0.647 5.145 4.470 0.047 0.000 0.283 78 S C -0.986 173.304 174.600 -0.517 0.000 1.180 78 S CA -0.661 57.274 58.200 -0.440 0.000 1.021 78 S CB 1.207 64.074 63.200 -0.555 0.000 1.018 78 S HN 0.633 nan 8.310 nan 0.000 0.532 79 H N -0.231 119.068 119.070 0.382 0.000 2.851 79 H HA 0.712 5.295 4.556 0.044 0.000 0.372 79 H C -0.869 174.778 175.328 0.531 0.000 1.158 79 H CA -0.817 55.524 56.048 0.488 0.000 1.159 79 H CB 1.998 31.922 29.762 0.269 0.000 1.757 79 H HN 0.935 nan 8.280 nan 0.000 0.546 80 A N 2.057 125.139 122.820 0.436 0.000 2.374 80 A HA 0.627 4.975 4.320 0.047 0.000 0.305 80 A C -0.391 177.176 177.584 -0.028 0.000 1.053 80 A CA -0.651 51.400 52.037 0.023 0.000 0.726 80 A CB 1.234 20.035 19.000 -0.330 0.000 1.229 80 A HN 0.492 nan 8.150 nan 0.000 0.431 81 V N 0.590 120.470 119.914 -0.057 0.000 3.078 81 V HA 0.929 5.077 4.120 0.047 0.000 0.311 81 V C 0.202 176.341 176.094 0.075 0.000 1.138 81 V CA 0.063 62.373 62.300 0.016 0.000 1.007 81 V CB 1.363 33.223 31.823 0.061 0.000 1.045 81 V HN 1.484 nan 8.190 nan 0.000 0.432 82 S N 1.676 117.427 115.700 0.085 0.000 2.566 82 S HA 0.354 4.851 4.470 0.047 0.000 0.277 82 S C 1.618 176.366 174.600 0.246 0.000 1.150 82 S CA 0.265 58.561 58.200 0.160 0.000 1.032 82 S CB 0.706 63.936 63.200 0.051 0.000 1.157 82 S HN 2.060 nan 8.310 nan 0.000 0.507 83 S N 0.713 116.539 115.700 0.210 0.000 2.382 83 S HA -0.109 4.389 4.470 0.047 0.000 0.228 83 S C 1.144 175.713 174.600 -0.051 0.000 1.027 83 S CA 1.294 59.560 58.200 0.110 0.000 0.991 83 S CB -1.168 62.115 63.200 0.138 0.000 0.823 83 S HN 0.880 nan 8.310 nan 0.000 0.469 84 N N -0.198 118.482 118.700 -0.034 0.000 1.734 84 N HA -0.196 4.572 4.740 0.047 0.000 0.209 84 N C 0.994 176.496 175.510 -0.015 0.000 1.598 84 N CA 0.819 53.865 53.050 -0.007 0.000 4.139 84 N CB -1.399 37.100 38.487 0.019 0.000 0.893 84 N HN 0.813 nan 8.380 nan 0.000 0.564 85 G N 1.026 109.818 108.800 -0.013 0.000 2.424 85 G HA2 -0.242 3.746 3.960 0.047 0.000 0.207 85 G HA3 -0.242 3.746 3.960 0.047 0.000 0.207 85 G C -0.324 174.577 174.900 0.001 0.000 1.061 85 G CA 0.437 45.528 45.100 -0.015 0.000 0.657 85 G HN 0.696 nan 8.290 nan 0.000 0.508 86 N N 1.102 119.805 118.700 0.004 0.000 2.420 86 N HA 0.531 5.299 4.740 0.047 0.000 0.262 86 N C 0.590 176.103 175.510 0.004 0.000 1.144 86 N CA 0.664 53.717 53.050 0.005 0.000 0.952 86 N CB 1.443 39.929 38.487 -0.002 0.000 1.081 86 N HN 1.748 nan 8.380 nan 0.000 0.480 87 A N 1.243 124.070 122.820 0.011 0.000 2.091 87 A HA -0.148 4.200 4.320 0.047 0.000 0.270 87 A C 0.858 178.430 177.584 -0.020 0.000 1.368 87 A CA 0.781 52.826 52.037 0.013 0.000 0.745 87 A CB -1.869 17.152 19.000 0.035 0.000 1.173 87 A HN 1.286 nan 8.150 nan 0.000 0.322 88 V N -2.782 117.092 119.914 -0.066 0.000 3.621 88 V HA 0.450 4.598 4.120 0.047 0.000 0.285 88 V C 0.475 176.468 176.094 -0.169 0.000 1.346 88 V CA 0.768 62.999 62.300 -0.115 0.000 1.104 88 V CB -0.096 31.638 31.823 -0.149 0.000 0.913 88 V HN 0.607 nan 8.190 nan 0.000 0.432 89 E N 0.162 120.285 120.200 -0.129 0.000 2.413 89 E HA 0.445 4.823 4.350 0.047 0.000 0.277 89 E C -1.553 175.123 176.600 0.127 0.000 0.958 89 E CA -0.598 55.734 56.400 -0.113 0.000 0.779 89 E CB 2.087 31.500 29.700 -0.478 0.000 1.278 89 E HN 0.214 nan 8.360 nan 0.000 0.456 90 D N 1.336 121.865 120.400 0.216 0.000 2.354 90 D HA 0.322 4.990 4.640 0.047 0.000 0.247 90 D C -2.177 174.396 176.300 0.455 0.000 1.138 90 D CA -1.385 52.780 54.000 0.275 0.000 0.958 90 D CB 0.464 41.388 40.800 0.206 0.000 1.144 90 D HN -0.022 nan 8.370 nan 0.000 0.458 91 P HA 0.079 nan 4.420 nan 0.000 0.267 91 P C -0.412 176.957 177.300 0.115 0.000 1.200 91 P CA -0.180 63.050 63.100 0.216 0.000 0.772 91 P CB 0.453 32.265 31.700 0.187 0.000 0.855 92 M N 1.795 121.218 119.600 -0.296 0.000 2.243 92 M HA 0.259 4.767 4.480 0.047 0.000 0.324 92 M C -0.277 175.720 176.300 -0.505 0.000 1.031 92 M CA -0.724 54.263 55.300 -0.522 0.000 0.949 92 M CB 1.197 33.039 32.600 -1.263 0.000 1.615 92 M HN 0.218 nan 8.290 nan 0.000 0.430 93 E N 4.382 124.284 120.200 -0.497 0.000 2.324 93 E HA 0.333 4.711 4.350 0.047 0.000 0.271 93 E C -1.368 174.847 176.600 -0.642 0.000 1.028 93 E CA 0.072 55.908 56.400 -0.940 0.000 0.890 93 E CB 0.494 29.820 29.700 -0.623 0.000 1.004 93 E HN 0.730 nan 8.360 nan 0.000 0.431 94 I N 6.131 126.301 120.570 -0.666 0.000 2.439 94 I HA 0.215 4.413 4.170 0.047 0.000 0.283 94 I C -0.410 175.491 176.117 -0.360 0.000 1.023 94 I CA -0.576 60.456 61.300 -0.448 0.000 1.100 94 I CB 1.311 39.057 38.000 -0.424 0.000 1.238 94 I HN 0.456 nan 8.210 nan 0.000 0.445 95 L N 7.305 128.368 121.223 -0.268 0.000 2.305 95 L HA 0.559 4.927 4.340 0.047 0.000 0.281 95 L C -0.710 176.057 176.870 -0.172 0.000 1.085 95 L CA -0.397 54.330 54.840 -0.189 0.000 0.813 95 L CB 1.012 42.988 42.059 -0.139 0.000 1.157 95 L HN 0.536 nan 8.230 nan 0.000 0.436 96 I N 3.464 123.953 120.570 -0.135 0.000 2.436 96 I HA 0.283 4.481 4.170 0.047 0.000 0.289 96 I C -0.462 175.669 176.117 0.023 0.000 1.010 96 I CA -0.420 60.809 61.300 -0.119 0.000 1.098 96 I CB 2.149 39.955 38.000 -0.324 0.000 1.266 96 I HN 0.471 nan 8.210 nan 0.000 0.434 97 T N 5.335 119.905 114.554 0.028 0.000 2.779 97 T HA 0.390 4.768 4.350 0.047 0.000 0.280 97 T C -0.122 174.638 174.700 0.099 0.000 0.987 97 T CA -0.466 61.668 62.100 0.056 0.000 0.966 97 T CB 1.768 70.646 68.868 0.017 0.000 0.933 97 T HN 0.168 nan 8.240 nan 0.000 0.442 98 V N 4.961 124.953 119.914 0.130 0.000 2.432 98 V HA 0.448 4.595 4.120 0.047 0.000 0.271 98 V C 0.979 177.123 176.094 0.083 0.000 1.046 98 V CA -0.513 61.872 62.300 0.142 0.000 0.945 98 V CB 0.620 32.554 31.823 0.186 0.000 0.992 98 V HN 1.118 nan 8.190 nan 0.000 0.471 99 T N 0.679 115.278 114.554 0.075 0.000 2.841 99 T HA 0.504 4.882 4.350 0.047 0.000 0.276 99 T C -0.415 174.314 174.700 0.048 0.000 1.003 99 T CA -0.908 61.222 62.100 0.051 0.000 0.995 99 T CB 1.446 70.339 68.868 0.042 0.000 1.260 99 T HN 0.660 nan 8.240 nan 0.000 0.581 100 D N -0.125 120.296 120.400 0.036 0.000 2.368 100 D HA 0.115 4.783 4.640 0.047 0.000 0.240 100 D C 0.312 176.633 176.300 0.036 0.000 1.169 100 D CA -0.405 53.615 54.000 0.032 0.000 0.906 100 D CB 0.354 41.168 40.800 0.023 0.000 1.187 100 D HN 0.766 nan 8.370 nan 0.000 0.435 101 Q N 0.000 119.820 119.800 0.034 0.000 2.315 101 Q HA 0.000 4.368 4.340 0.047 0.000 0.214 101 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 101 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 101 Q HN 0.000 nan 8.270 nan 0.000 0.481