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 2dg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGFE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.006 3.960 0.076 0.000 0.244 1 G C 0.000 174.490 174.900 -0.683 0.000 0.946 1 G CA 0.000 44.317 45.100 -1.304 0.000 0.502 2 V N 1.825 121.503 119.914 -0.393 0.000 2.577 2 V HA 0.731 4.897 4.120 0.076 0.000 0.303 2 V C -1.158 174.887 176.094 -0.080 0.000 1.042 2 V CA -0.572 61.656 62.300 -0.119 0.000 0.872 2 V CB 1.676 33.506 31.823 0.012 0.000 0.998 2 V HN 0.399 nan 8.190 nan 0.000 0.423 3 Q N 4.565 124.336 119.800 -0.048 0.000 2.271 3 Q HA 0.672 5.057 4.340 0.076 0.000 0.258 3 Q C -1.740 174.256 176.000 -0.006 0.000 0.936 3 Q CA -0.564 55.221 55.803 -0.029 0.000 0.909 3 Q CB 2.042 30.765 28.738 -0.026 0.000 1.253 3 Q HN 0.677 nan 8.270 nan 0.000 0.440 4 V N 4.392 124.304 119.914 -0.002 0.000 2.378 4 V HA 0.343 4.508 4.120 0.076 0.000 0.288 4 V C -0.838 175.263 176.094 0.011 0.000 1.016 4 V CA -0.575 61.729 62.300 0.007 0.000 0.840 4 V CB 1.616 33.445 31.823 0.011 0.000 0.994 4 V HN 0.817 nan 8.190 nan 0.000 0.431 5 E N 2.472 122.680 120.200 0.014 0.000 2.165 5 E HA 0.385 4.781 4.350 0.076 0.000 0.266 5 E C -0.596 176.014 176.600 0.016 0.000 0.889 5 E CA -0.573 55.835 56.400 0.014 0.000 0.756 5 E CB 1.869 31.576 29.700 0.011 0.000 1.131 5 E HN 0.593 nan 8.360 nan 0.000 0.411 6 T N 3.449 118.013 114.554 0.017 0.000 2.888 6 T HA 0.117 4.512 4.350 0.076 0.000 0.301 6 T C 1.260 175.968 174.700 0.014 0.000 1.001 6 T CA 0.284 62.395 62.100 0.017 0.000 1.147 6 T CB 0.367 69.246 68.868 0.018 0.000 0.931 6 T HN 0.412 nan 8.240 nan 0.000 0.541 7 I N 1.445 122.024 120.570 0.014 0.000 2.729 7 I HA 0.086 4.302 4.170 0.076 0.000 0.256 7 I C 0.944 177.066 176.117 0.009 0.000 1.115 7 I CA 0.482 61.789 61.300 0.012 0.000 1.446 7 I CB 0.369 38.378 38.000 0.015 0.000 1.176 7 I HN 0.408 nan 8.210 nan 0.000 0.446 8 S N 1.362 117.068 115.700 0.009 0.000 2.571 8 S HA 0.406 4.922 4.470 0.076 0.000 0.284 8 S C -2.549 172.052 174.600 0.001 0.000 1.128 8 S CA -0.991 57.212 58.200 0.005 0.000 0.970 8 S CB 2.169 65.372 63.200 0.005 0.000 1.039 8 S HN -0.080 nan 8.310 nan 0.000 0.485 9 P HA 0.257 nan 4.420 nan 0.000 0.271 9 P C 0.263 177.548 177.300 -0.025 0.000 1.218 9 P CA -0.091 63.004 63.100 -0.008 0.000 0.780 9 P CB 0.442 32.140 31.700 -0.004 0.000 0.901 10 G N 1.549 110.320 108.800 -0.048 0.000 2.510 10 G HA2 0.145 4.150 3.960 0.076 0.000 0.280 10 G HA3 0.145 4.150 3.960 0.076 0.000 0.280 10 G C 0.568 175.415 174.900 -0.090 0.000 1.386 10 G CA -0.267 44.782 45.100 -0.087 0.000 1.047 10 G HN 0.509 nan 8.290 nan 0.000 0.527 11 D N -2.041 118.285 120.400 -0.123 0.000 2.348 11 D HA 0.105 4.791 4.640 0.076 0.000 0.216 11 D C 1.731 177.976 176.300 -0.091 0.000 0.970 11 D CA 1.050 54.992 54.000 -0.095 0.000 0.889 11 D CB -0.472 40.274 40.800 -0.091 0.000 0.912 11 D HN 1.155 nan 8.370 nan 0.000 0.524 12 G N 0.479 109.188 108.800 -0.152 0.000 2.155 12 G HA2 -0.387 3.619 3.960 0.076 0.000 0.257 12 G HA3 -0.387 3.619 3.960 0.076 0.000 0.257 12 G C 1.135 176.050 174.900 0.026 0.000 0.983 12 G CA 0.628 45.694 45.100 -0.056 0.000 0.676 12 G HN 0.513 nan 8.290 nan 0.000 0.528 13 R N -1.451 118.979 120.500 -0.115 0.000 2.428 13 R HA 0.142 4.528 4.340 0.076 0.000 0.193 13 R C 0.166 176.466 176.300 -0.000 0.000 0.852 13 R CA 0.706 56.828 56.100 0.037 0.000 1.055 13 R CB 0.314 30.623 30.300 0.015 0.000 1.343 13 R HN 0.255 nan 8.270 nan 0.000 0.655 14 T N 2.548 116.966 114.554 -0.226 0.000 2.891 14 T HA 0.407 4.802 4.350 0.076 0.000 0.315 14 T C -0.760 173.757 174.700 -0.305 0.000 1.054 14 T CA -0.040 61.968 62.100 -0.154 0.000 0.958 14 T CB 0.009 68.808 68.868 -0.116 0.000 1.008 14 T HN -0.115 nan 8.240 nan 0.000 0.521 15 F N 2.869 122.813 119.950 -0.010 0.000 2.483 15 F HA 0.498 5.029 4.527 0.007 0.000 0.329 15 F C -2.025 173.763 175.800 -0.020 0.000 1.064 15 F CA -2.908 55.085 58.000 -0.012 0.000 0.986 15 F CB 0.707 39.702 39.000 -0.008 0.000 1.218 15 F HN 0.263 nan 8.300 nan 0.000 0.484 16 P HA 0.234 nan 4.420 nan 0.000 0.268 16 P C -0.520 176.815 177.300 0.057 0.000 1.204 16 P CA -0.128 63.007 63.100 0.058 0.000 0.768 16 P CB 0.238 31.953 31.700 0.026 0.000 0.842 17 K N 2.884 123.295 120.400 0.018 0.000 2.090 17 K HA 0.381 4.747 4.320 0.076 0.000 0.249 17 K C 0.439 177.032 176.600 -0.012 0.000 0.995 17 K CA -0.665 55.627 56.287 0.009 0.000 0.914 17 K CB 0.416 32.918 32.500 0.004 0.000 1.057 17 K HN 0.328 nan 8.250 nan 0.000 0.462 18 R N 0.214 120.708 120.500 -0.009 0.000 2.484 18 R HA 0.234 4.620 4.340 0.076 0.000 0.293 18 R C 1.187 177.471 176.300 -0.026 0.000 1.023 18 R CA 1.380 57.471 56.100 -0.015 0.000 1.037 18 R CB -0.092 30.203 30.300 -0.009 0.000 0.951 18 R HN 1.465 nan 8.270 nan 0.000 0.418 19 G N 2.117 110.895 108.800 -0.036 0.000 2.159 19 G HA2 -0.316 3.690 3.960 0.076 0.000 0.256 19 G HA3 -0.316 3.690 3.960 0.076 0.000 0.256 19 G C 0.297 175.156 174.900 -0.068 0.000 0.977 19 G CA 0.425 45.498 45.100 -0.045 0.000 0.652 19 G HN 0.583 nan 8.290 nan 0.000 0.531 20 Q N 0.290 120.039 119.800 -0.086 0.000 2.306 20 Q HA 0.548 4.934 4.340 0.076 0.000 0.241 20 Q C -0.043 175.851 176.000 -0.176 0.000 0.948 20 Q CA 0.101 55.841 55.803 -0.105 0.000 0.886 20 Q CB 0.568 29.255 28.738 -0.086 0.000 1.227 20 Q HN 0.214 nan 8.270 nan 0.000 0.457 21 T N 2.291 116.745 114.554 -0.167 0.000 2.728 21 T HA 0.288 4.683 4.350 0.076 0.000 0.296 21 T C -0.732 173.822 174.700 -0.243 0.000 0.940 21 T CA -0.468 61.497 62.100 -0.224 0.000 1.013 21 T CB 0.049 68.825 68.868 -0.153 0.000 0.912 21 T HN 0.529 nan 8.240 nan 0.000 0.484 22 C N 4.154 123.215 119.300 -0.399 0.000 2.307 22 C HA 0.545 5.051 4.460 0.076 0.000 0.340 22 C C 0.555 175.477 174.990 -0.113 0.000 1.275 22 C CA -0.976 57.874 59.018 -0.280 0.000 1.811 22 C CB -0.218 27.277 27.740 -0.410 0.000 2.372 22 C HN 0.644 nan 8.230 nan 0.000 0.531 23 V N 5.351 125.251 119.914 -0.023 0.000 2.347 23 V HA 0.603 4.769 4.120 0.076 0.000 0.280 23 V C 0.147 176.308 176.094 0.110 0.000 1.021 23 V CA -0.138 62.180 62.300 0.029 0.000 0.847 23 V CB 1.022 32.837 31.823 -0.014 0.000 0.990 23 V HN 0.800 nan 8.190 nan 0.000 0.444 24 V N 1.653 121.700 119.914 0.222 0.000 3.040 24 V HA 0.678 4.844 4.120 0.076 0.000 0.312 24 V C -0.843 175.398 176.094 0.246 0.000 1.115 24 V CA -0.750 61.727 62.300 0.294 0.000 0.998 24 V CB 2.400 34.510 31.823 0.479 0.000 1.042 24 V HN 0.757 nan 8.190 nan 0.000 0.433 25 H N 2.275 121.511 119.070 0.276 0.000 2.457 25 H HA 0.680 5.280 4.556 0.073 0.000 0.335 25 H C -1.296 174.211 175.328 0.299 0.000 1.115 25 H CA 0.052 56.231 56.048 0.219 0.000 1.219 25 H CB 1.735 31.561 29.762 0.108 0.000 1.471 25 H HN 0.930 nan 8.280 nan 0.000 0.491 26 Y N -0.441 120.063 120.300 0.339 0.000 2.562 26 Y HA 0.571 5.165 4.550 0.073 0.000 0.345 26 Y C -1.231 174.780 175.900 0.184 0.000 1.045 26 Y CA -0.872 57.399 58.100 0.285 0.000 1.028 26 Y CB 1.364 40.064 38.460 0.400 0.000 1.297 26 Y HN 0.322 nan 8.280 nan 0.000 0.463 27 T N 2.415 117.134 114.554 0.274 0.000 2.848 27 T HA 0.686 5.082 4.350 0.076 0.000 0.285 27 T C -0.343 174.361 174.700 0.006 0.000 0.995 27 T CA -0.533 61.596 62.100 0.048 0.000 0.970 27 T CB 1.388 70.224 68.868 -0.054 0.000 0.976 27 T HN 1.107 nan 8.240 nan 0.000 0.441 28 G N 2.946 111.531 108.800 -0.360 0.000 2.461 28 G HA2 0.735 4.741 3.960 0.076 0.000 0.323 28 G HA3 0.735 4.741 3.960 0.076 0.000 0.323 28 G C -0.650 173.356 174.900 -1.490 0.000 1.229 28 G CA -0.920 43.454 45.100 -1.210 0.000 0.941 28 G HN 0.806 nan 8.290 nan 0.000 0.477 29 M N 1.530 120.537 119.600 -0.987 0.000 2.531 29 M HA 0.605 5.131 4.480 0.076 0.000 0.286 29 M C -1.292 175.019 176.300 0.017 0.000 1.232 29 M CA -0.965 54.066 55.300 -0.448 0.000 0.877 29 M CB 1.871 34.321 32.600 -0.250 0.000 1.726 29 M HN 0.213 nan 8.290 nan 0.000 0.463 30 L N 1.562 122.908 121.223 0.204 0.000 2.456 30 L HA 0.221 4.607 4.340 0.076 0.000 0.272 30 L C 0.630 177.534 176.870 0.057 0.000 1.189 30 L CA -0.055 54.877 54.840 0.153 0.000 0.846 30 L CB 0.340 42.476 42.059 0.128 0.000 1.111 30 L HN 0.805 nan 8.230 nan 0.000 0.475 31 E N 3.218 123.445 120.200 0.045 0.000 2.585 31 E HA -0.136 4.260 4.350 0.076 0.000 0.252 31 E C -0.340 176.270 176.600 0.016 0.000 0.981 31 E CA -0.035 56.377 56.400 0.021 0.000 0.943 31 E CB 0.144 29.856 29.700 0.020 0.000 0.923 31 E HN 0.546 nan 8.360 nan 0.000 0.486 32 D N 2.456 122.859 120.400 0.005 0.000 2.751 32 D HA -0.195 4.490 4.640 0.076 0.000 0.233 32 D C -0.015 176.289 176.300 0.007 0.000 1.149 32 D CA 1.229 55.231 54.000 0.003 0.000 0.682 32 D CB -1.193 39.611 40.800 0.006 0.000 1.068 32 D HN 0.625 nan 8.370 nan 0.000 0.429 33 G N -0.630 108.175 108.800 0.008 0.000 3.039 33 G HA2 0.377 4.382 3.960 0.076 0.000 0.202 33 G HA3 0.377 4.382 3.960 0.076 0.000 0.202 33 G C -0.854 174.053 174.900 0.012 0.000 1.151 33 G CA -0.606 44.504 45.100 0.016 0.000 0.836 33 G HN 0.124 nan 8.290 nan 0.000 0.598 34 K N 0.929 121.351 120.400 0.037 0.000 2.368 34 K HA 0.387 4.752 4.320 0.076 0.000 0.282 34 K C -0.290 176.327 176.600 0.029 0.000 1.035 34 K CA -0.148 56.163 56.287 0.039 0.000 0.973 34 K CB 0.470 33.010 32.500 0.067 0.000 0.957 34 K HN 0.124 nan 8.250 nan 0.000 0.474 35 K N 5.021 125.395 120.400 -0.043 0.000 2.349 35 K HA 0.089 4.454 4.320 0.076 0.000 0.289 35 K C 0.524 177.066 176.600 -0.096 0.000 1.064 35 K CA -0.168 56.021 56.287 -0.164 0.000 0.947 35 K CB -0.139 32.268 32.500 -0.155 0.000 1.007 35 K HN 0.600 nan 8.250 nan 0.000 0.478 36 F N -1.338 118.582 119.950 -0.050 0.000 2.714 36 F HA 0.456 5.027 4.527 0.073 0.000 0.294 36 F C 0.310 176.109 175.800 -0.002 0.000 1.120 36 F CA -0.566 57.418 58.000 -0.027 0.000 1.398 36 F CB 0.508 39.489 39.000 -0.031 0.000 1.120 36 F HN 0.446 nan 8.300 nan 0.000 0.589 37 D N -0.115 120.153 120.400 -0.220 0.000 2.706 37 D HA 0.413 5.099 4.640 0.076 0.000 0.225 37 D C -1.598 174.600 176.300 -0.169 0.000 1.241 37 D CA -0.351 53.622 54.000 -0.044 0.000 0.784 37 D CB 2.292 43.237 40.800 0.242 0.000 1.521 37 D HN 0.099 nan 8.370 nan 0.000 0.461 38 S N 0.192 115.782 115.700 -0.183 0.000 2.603 38 S HA 0.382 4.898 4.470 0.076 0.000 0.274 38 S C 0.570 174.985 174.600 -0.308 0.000 1.168 38 S CA -0.179 57.853 58.200 -0.280 0.000 0.963 38 S CB 1.165 64.263 63.200 -0.170 0.000 1.078 38 S HN 0.354 nan 8.310 nan 0.000 0.477 39 S N 2.188 117.586 115.700 -0.502 0.000 2.489 39 S HA 0.024 4.540 4.470 0.076 0.000 0.228 39 S C 2.063 176.709 174.600 0.076 0.000 0.995 39 S CA 0.525 58.594 58.200 -0.218 0.000 0.934 39 S CB -0.522 62.520 63.200 -0.262 0.000 0.771 39 S HN 1.100 nan 8.310 nan 0.000 0.522 40 R N 1.066 121.561 120.500 -0.010 0.000 2.115 40 R HA 0.096 4.482 4.340 0.076 0.000 0.226 40 R C 2.103 178.343 176.300 -0.100 0.000 1.100 40 R CA 1.901 57.899 56.100 -0.170 0.000 0.980 40 R CB -2.249 27.889 30.300 -0.271 0.000 0.875 40 R HN 0.829 nan 8.270 nan 0.000 0.445 41 D N -0.248 120.110 120.400 -0.071 0.000 2.097 41 D HA -0.043 4.643 4.640 0.076 0.000 0.197 41 D C 2.319 178.609 176.300 -0.018 0.000 0.984 41 D CA 2.013 55.984 54.000 -0.049 0.000 0.826 41 D CB -0.563 40.206 40.800 -0.051 0.000 0.973 41 D HN 0.697 nan 8.370 nan 0.000 0.460 42 R N -0.226 120.275 120.500 0.002 0.000 2.313 42 R HA 0.245 4.631 4.340 0.076 0.000 0.199 42 R C 1.497 177.828 176.300 0.050 0.000 0.958 42 R CA 0.994 57.109 56.100 0.024 0.000 1.047 42 R CB -1.186 29.130 30.300 0.027 0.000 0.955 42 R HN 0.495 nan 8.270 nan 0.000 0.481 43 N N -1.984 116.762 118.700 0.076 0.000 2.735 43 N HA -0.151 4.634 4.740 0.076 0.000 0.248 43 N C -0.674 174.935 175.510 0.164 0.000 1.083 43 N CA 1.540 54.665 53.050 0.125 0.000 0.703 43 N CB -1.580 36.944 38.487 0.061 0.000 1.005 43 N HN 0.995 nan 8.380 nan 0.000 0.550 44 K N 0.211 120.715 120.400 0.174 0.000 2.545 44 K HA 0.581 4.947 4.320 0.076 0.000 0.252 44 K C -2.779 173.822 176.600 0.001 0.000 0.948 44 K CA -1.139 55.198 56.287 0.083 0.000 0.827 44 K CB 1.303 33.842 32.500 0.066 0.000 1.128 44 K HN 0.157 nan 8.250 nan 0.000 0.429 45 P HA 0.268 nan 4.420 nan 0.000 0.272 45 P C -0.724 176.594 177.300 0.030 0.000 1.223 45 P CA -0.385 62.531 63.100 -0.308 0.000 0.784 45 P CB 0.392 31.922 31.700 -0.284 0.000 0.923 46 F N 2.545 122.503 119.950 0.012 0.000 2.404 46 F HA 0.403 4.964 4.527 0.057 0.000 0.339 46 F C 0.094 176.009 175.800 0.192 0.000 1.105 46 F CA -0.401 57.701 58.000 0.171 0.000 1.087 46 F CB 1.171 40.410 39.000 0.399 0.000 1.143 46 F HN 0.120 nan 8.300 nan 0.000 0.491 47 K N 7.024 127.074 120.400 -0.583 0.000 2.324 47 K HA 0.548 4.914 4.320 0.076 0.000 0.253 47 K C -1.573 174.697 176.600 -0.550 0.000 0.932 47 K CA -0.726 55.316 56.287 -0.408 0.000 0.799 47 K CB 2.227 34.595 32.500 -0.220 0.000 1.154 47 K HN 0.582 nan 8.250 nan 0.000 0.425 48 F N -0.228 119.461 119.950 -0.434 0.000 2.654 48 F HA 0.532 5.076 4.527 0.029 0.000 0.308 48 F C -1.401 174.339 175.800 -0.101 0.000 1.108 48 F CA -1.327 56.513 58.000 -0.267 0.000 0.957 48 F CB 1.370 40.267 39.000 -0.171 0.000 1.309 48 F HN 0.389 nan 8.300 nan 0.000 0.446 49 M N 4.715 124.221 119.600 -0.157 0.000 2.268 49 M HA 0.550 5.075 4.480 0.076 0.000 0.344 49 M C -1.360 174.876 176.300 -0.107 0.000 1.106 49 M CA -0.710 54.463 55.300 -0.212 0.000 1.010 49 M CB 1.337 33.882 32.600 -0.092 0.000 1.649 49 M HN 0.795 nan 8.290 nan 0.000 0.443 50 L N 3.712 124.830 121.223 -0.175 0.000 2.473 50 L HA 0.294 4.680 4.340 0.076 0.000 0.268 50 L C 1.327 178.208 176.870 0.018 0.000 1.215 50 L CA 0.519 55.350 54.840 -0.015 0.000 0.823 50 L CB 0.162 42.200 42.059 -0.035 0.000 1.099 50 L HN 1.086 nan 8.230 nan 0.000 0.483 51 G N 0.787 109.617 108.800 0.050 0.000 2.155 51 G HA2 -0.251 3.755 3.960 0.076 0.000 0.257 51 G HA3 -0.251 3.755 3.960 0.076 0.000 0.257 51 G C 0.738 175.654 174.900 0.027 0.000 0.983 51 G CA 0.104 45.221 45.100 0.028 0.000 0.676 51 G HN 0.611 nan 8.290 nan 0.000 0.528 52 K N -0.377 120.051 120.400 0.047 0.000 2.413 52 K HA 0.248 4.614 4.320 0.076 0.000 0.204 52 K C 1.170 177.796 176.600 0.043 0.000 1.041 52 K CA 0.253 56.563 56.287 0.040 0.000 1.082 52 K CB 0.672 33.196 32.500 0.040 0.000 0.871 52 K HN 0.424 nan 8.250 nan 0.000 0.535 53 Q N 0.446 120.273 119.800 0.046 0.000 2.453 53 Q HA -0.210 4.176 4.340 0.076 0.000 0.294 53 Q C 0.407 176.424 176.000 0.029 0.000 1.295 53 Q CA 0.916 56.733 55.803 0.025 0.000 0.853 53 Q CB -1.903 26.837 28.738 0.004 0.000 1.193 53 Q HN 0.388 nan 8.270 nan 0.000 0.461 54 E N -1.119 119.122 120.200 0.068 0.000 2.170 54 E HA 0.052 4.448 4.350 0.076 0.000 0.191 54 E C 0.801 177.398 176.600 -0.004 0.000 0.981 54 E CA 1.073 57.513 56.400 0.066 0.000 0.830 54 E CB 0.490 30.275 29.700 0.142 0.000 0.775 54 E HN 0.420 nan 8.360 nan 0.000 0.470 55 V N -0.985 118.889 119.914 -0.066 0.000 3.074 55 V HA 0.405 4.571 4.120 0.076 0.000 0.314 55 V C 0.163 176.126 176.094 -0.219 0.000 1.117 55 V CA -1.505 60.650 62.300 -0.242 0.000 1.014 55 V CB 1.386 32.891 31.823 -0.531 0.000 1.057 55 V HN 0.130 nan 8.190 nan 0.000 0.438 56 I N -0.809 119.568 120.570 -0.323 0.000 2.872 56 I HA 0.269 4.485 4.170 0.076 0.000 0.291 56 I C 1.706 177.716 176.117 -0.178 0.000 1.216 56 I CA -0.029 61.083 61.300 -0.313 0.000 1.424 56 I CB 0.204 37.904 38.000 -0.500 0.000 1.351 56 I HN 0.908 nan 8.210 nan 0.000 0.592 57 R N 3.921 124.315 120.500 -0.176 0.000 2.096 57 R HA -0.151 4.234 4.340 0.076 0.000 0.240 57 R C 2.086 178.380 176.300 -0.011 0.000 1.139 57 R CA 2.148 58.151 56.100 -0.162 0.000 0.952 57 R CB -0.809 29.243 30.300 -0.414 0.000 0.854 57 R HN 1.035 nan 8.270 nan 0.000 0.436 58 G N -0.365 108.492 108.800 0.096 0.000 2.432 58 G HA2 -0.289 3.717 3.960 0.076 0.000 0.219 58 G HA3 -0.289 3.717 3.960 0.076 0.000 0.219 58 G C 1.254 176.185 174.900 0.052 0.000 1.135 58 G CA 0.509 45.723 45.100 0.190 0.000 0.767 58 G HN 0.385 nan 8.290 nan 0.000 0.550 59 F N 0.995 120.825 119.950 -0.200 0.000 2.128 59 F HA 0.070 4.676 4.527 0.131 0.000 0.295 59 F C 2.615 178.304 175.800 -0.185 0.000 1.100 59 F CA 1.769 59.566 58.000 -0.339 0.000 1.260 59 F CB -0.012 38.597 39.000 -0.650 0.000 1.009 59 F HN 0.281 nan 8.300 nan 0.000 0.476 60 E N 0.250 120.507 120.200 0.095 0.000 2.058 60 E HA -0.251 4.145 4.350 0.076 0.000 0.194 60 E C 2.003 178.686 176.600 0.138 0.000 0.997 60 E CA 1.950 58.471 56.400 0.201 0.000 0.801 60 E CB -0.250 29.564 29.700 0.189 0.000 0.746 60 E HN 0.531 nan 8.360 nan 0.000 0.450 61 E N -0.534 119.716 120.200 0.084 0.000 2.204 61 E HA -0.100 4.296 4.350 0.076 0.000 0.194 61 E C 2.008 178.636 176.600 0.048 0.000 0.989 61 E CA 0.621 57.069 56.400 0.081 0.000 0.824 61 E CB -0.102 29.672 29.700 0.123 0.000 0.756 61 E HN 0.457 nan 8.360 nan 0.000 0.477 62 G N 1.098 109.893 108.800 -0.008 0.000 2.414 62 G HA2 -0.226 3.780 3.960 0.076 0.000 0.215 62 G HA3 -0.226 3.780 3.960 0.076 0.000 0.215 62 G C 1.740 176.607 174.900 -0.056 0.000 1.188 62 G CA 0.612 45.674 45.100 -0.064 0.000 0.783 62 G HN 0.117 nan 8.290 nan 0.000 0.537 63 V N 1.632 121.497 119.914 -0.081 0.000 2.427 63 V HA -0.096 4.070 4.120 0.076 0.000 0.248 63 V C 3.308 179.460 176.094 0.097 0.000 1.051 63 V CA 1.853 64.163 62.300 0.016 0.000 1.048 63 V CB -0.750 31.171 31.823 0.164 0.000 0.666 63 V HN 0.466 nan 8.190 nan 0.000 0.456 64 A N 0.567 123.454 122.820 0.112 0.000 2.019 64 A HA -0.248 4.118 4.320 0.076 0.000 0.219 64 A C 2.118 179.791 177.584 0.149 0.000 1.164 64 A CA 1.755 53.861 52.037 0.115 0.000 0.644 64 A CB -0.401 18.651 19.000 0.087 0.000 0.805 64 A HN 0.785 nan 8.150 nan 0.000 0.449 65 Q N -1.481 118.399 119.800 0.134 0.000 2.280 65 Q HA 0.399 4.785 4.340 0.076 0.000 0.201 65 Q C 0.115 176.314 176.000 0.331 0.000 0.890 65 Q CA -0.197 55.702 55.803 0.160 0.000 0.947 65 Q CB -0.071 28.706 28.738 0.065 0.000 1.081 65 Q HN 0.585 nan 8.270 nan 0.000 0.502 66 M N 1.810 121.576 119.600 0.277 0.000 2.423 66 M HA 0.326 4.852 4.480 0.076 0.000 0.335 66 M C -0.338 175.930 176.300 -0.054 0.000 1.177 66 M CA -0.735 54.652 55.300 0.145 0.000 1.038 66 M CB 2.152 34.779 32.600 0.045 0.000 1.641 66 M HN 0.164 nan 8.290 nan 0.000 0.455 67 S N 1.045 116.517 115.700 -0.379 0.000 2.654 67 S HA 0.597 5.113 4.470 0.076 0.000 0.283 67 S C -0.187 174.229 174.600 -0.307 0.000 1.180 67 S CA -1.088 56.688 58.200 -0.706 0.000 1.021 67 S CB 1.121 63.725 63.200 -0.993 0.000 1.018 67 S HN 0.472 nan 8.310 nan 0.000 0.532 68 V N 2.246 122.005 119.914 -0.258 0.000 2.644 68 V HA 0.400 4.565 4.120 0.076 0.000 0.305 68 V C 1.694 177.728 176.094 -0.100 0.000 1.053 68 V CA 1.582 63.803 62.300 -0.132 0.000 1.186 68 V CB -0.398 31.363 31.823 -0.103 0.000 0.895 68 V HN 1.521 nan 8.190 nan 0.000 0.490 69 G N 3.200 111.969 108.800 -0.052 0.000 2.213 69 G HA2 -0.260 3.746 3.960 0.076 0.000 0.236 69 G HA3 -0.260 3.746 3.960 0.076 0.000 0.236 69 G C 0.319 175.205 174.900 -0.022 0.000 0.991 69 G CA 0.340 45.422 45.100 -0.029 0.000 0.629 69 G HN 0.771 nan 8.290 nan 0.000 0.517 70 Q N 0.540 120.317 119.800 -0.038 0.000 2.332 70 Q HA 0.520 4.906 4.340 0.076 0.000 0.263 70 Q C 0.342 176.346 176.000 0.007 0.000 0.979 70 Q CA -0.307 55.483 55.803 -0.023 0.000 0.885 70 Q CB 0.396 29.111 28.738 -0.038 0.000 1.218 70 Q HN 0.475 nan 8.270 nan 0.000 0.405 71 R N 1.858 122.366 120.500 0.015 0.000 2.494 71 R HA 0.749 5.135 4.340 0.076 0.000 0.305 71 R C -1.880 174.434 176.300 0.025 0.000 0.959 71 R CA -0.267 55.851 56.100 0.030 0.000 0.864 71 R CB 1.606 31.925 30.300 0.032 0.000 1.159 71 R HN 0.663 nan 8.270 nan 0.000 0.446 72 A N 3.560 126.398 122.820 0.029 0.000 2.572 72 A HA 0.370 4.736 4.320 0.076 0.000 0.295 72 A C -1.572 176.033 177.584 0.035 0.000 1.072 72 A CA -0.856 51.195 52.037 0.024 0.000 0.691 72 A CB 1.714 20.723 19.000 0.015 0.000 1.291 72 A HN 0.681 nan 8.150 nan 0.000 0.404 73 K N 1.621 122.040 120.400 0.032 0.000 2.262 73 K HA 0.503 4.868 4.320 0.076 0.000 0.282 73 K C -1.533 175.094 176.600 0.045 0.000 1.066 73 K CA -0.425 55.888 56.287 0.043 0.000 0.901 73 K CB 0.205 32.722 32.500 0.029 0.000 1.089 73 K HN 0.475 nan 8.250 nan 0.000 0.476 74 L N 4.106 125.375 121.223 0.076 0.000 2.265 74 L HA 0.256 4.642 4.340 0.076 0.000 0.289 74 L C -0.194 176.746 176.870 0.117 0.000 1.033 74 L CA -0.021 54.865 54.840 0.076 0.000 0.814 74 L CB 1.646 43.737 42.059 0.054 0.000 1.203 74 L HN 0.550 nan 8.230 nan 0.000 0.423 75 T N 5.168 119.763 114.554 0.068 0.000 2.753 75 T HA 0.590 4.986 4.350 0.076 0.000 0.297 75 T C 0.147 174.880 174.700 0.055 0.000 0.981 75 T CA -0.099 62.038 62.100 0.063 0.000 0.956 75 T CB 0.193 69.076 68.868 0.025 0.000 0.936 75 T HN 0.238 nan 8.240 nan 0.000 0.463 76 I N 3.449 124.080 120.570 0.102 0.000 2.355 76 I HA 0.275 4.491 4.170 0.076 0.000 0.288 76 I C 0.944 177.094 176.117 0.054 0.000 0.999 76 I CA -0.816 60.541 61.300 0.095 0.000 1.163 76 I CB 1.475 39.590 38.000 0.192 0.000 1.316 76 I HN 0.610 nan 8.210 nan 0.000 0.454 77 S N 5.912 121.606 115.700 -0.010 0.000 2.573 77 S HA 0.212 4.728 4.470 0.076 0.000 0.277 77 S C -1.822 172.785 174.600 0.013 0.000 1.346 77 S CA -0.881 57.299 58.200 -0.033 0.000 1.034 77 S CB 0.685 63.836 63.200 -0.082 0.000 0.879 77 S HN 0.394 nan 8.310 nan 0.000 0.528 78 P HA -0.137 nan 4.420 nan 0.000 0.216 78 P C 0.957 178.294 177.300 0.062 0.000 1.153 78 P CA 1.614 64.699 63.100 -0.025 0.000 0.858 78 P CB -0.116 31.486 31.700 -0.164 0.000 0.789 79 D N -2.361 118.103 120.400 0.105 0.000 2.218 79 D HA -0.184 4.502 4.640 0.076 0.000 0.204 79 D C 0.968 177.395 176.300 0.213 0.000 0.976 79 D CA 0.975 55.075 54.000 0.165 0.000 0.853 79 D CB -0.337 40.589 40.800 0.210 0.000 0.939 79 D HN 0.132 nan 8.370 nan 0.000 0.481 80 Y N -0.657 119.621 120.300 -0.036 0.000 2.457 80 Y HA 0.524 5.114 4.550 0.067 0.000 0.263 80 Y C 1.063 176.900 175.900 -0.105 0.000 1.164 80 Y CA -0.006 58.062 58.100 -0.053 0.000 1.274 80 Y CB 0.141 38.582 38.460 -0.031 0.000 1.097 80 Y HN 0.043 nan 8.280 nan 0.000 0.523 81 A N -1.450 121.369 122.820 -0.002 0.000 2.834 81 A HA 0.311 4.677 4.320 0.076 0.000 0.205 81 A C 0.175 177.544 177.584 -0.358 0.000 1.761 81 A CA -0.033 51.880 52.037 -0.206 0.000 1.709 81 A CB -0.303 18.681 19.000 -0.026 0.000 1.488 81 A HN 0.119 nan 8.150 nan 0.000 0.457 82 Y N 0.739 121.058 120.300 0.032 0.000 2.458 82 Y HA 0.412 5.009 4.550 0.080 0.000 0.256 82 Y C 1.723 177.644 175.900 0.035 0.000 1.159 82 Y CA 0.160 58.276 58.100 0.025 0.000 1.261 82 Y CB -0.133 38.341 38.460 0.023 0.000 1.119 82 Y HN 0.957 nan 8.280 nan 0.000 0.524 83 G N 1.347 110.229 108.800 0.137 0.000 2.574 83 G HA2 -0.352 3.654 3.960 0.076 0.000 0.282 83 G HA3 -0.352 3.654 3.960 0.076 0.000 0.282 83 G C 1.321 176.304 174.900 0.138 0.000 1.257 83 G CA 0.387 45.558 45.100 0.118 0.000 0.956 83 G HN 0.548 nan 8.290 nan 0.000 0.560 84 A N -1.997 120.895 122.820 0.120 0.000 2.066 84 A HA 0.278 4.643 4.320 0.076 0.000 0.218 84 A C 2.499 180.131 177.584 0.080 0.000 1.157 84 A CA 2.665 54.766 52.037 0.106 0.000 0.670 84 A CB -0.555 18.492 19.000 0.078 0.000 0.804 84 A HN 1.161 nan 8.150 nan 0.000 0.453 85 T N -0.560 114.042 114.554 0.080 0.000 2.896 85 T HA 0.374 4.770 4.350 0.076 0.000 0.263 85 T C 1.319 176.049 174.700 0.049 0.000 1.050 85 T CA 1.150 63.284 62.100 0.057 0.000 1.140 85 T CB -0.530 68.374 68.868 0.060 0.000 0.877 85 T HN 1.471 nan 8.240 nan 0.000 0.457 86 G N 0.892 109.749 108.800 0.095 0.000 2.741 86 G HA2 -0.210 3.796 3.960 0.076 0.000 0.222 86 G HA3 -0.210 3.796 3.960 0.076 0.000 0.222 86 G C -0.608 174.282 174.900 -0.017 0.000 1.364 86 G CA -0.255 44.880 45.100 0.059 0.000 0.866 86 G HN 0.750 nan 8.290 nan 0.000 0.555 87 H N 1.119 119.973 119.070 -0.360 0.000 2.551 87 H HA 0.600 5.204 4.556 0.080 0.000 0.321 87 H C -2.223 172.927 175.328 -0.296 0.000 1.028 87 H CA -1.650 54.104 56.048 -0.489 0.000 1.215 87 H CB 1.382 30.495 29.762 -1.082 0.000 1.414 87 H HN 0.389 nan 8.280 nan 0.000 0.480 88 P HA 0.015 nan 4.420 nan 0.000 0.255 88 P C 0.824 177.931 177.300 -0.322 0.000 1.161 88 P CA 1.895 64.768 63.100 -0.378 0.000 0.768 88 P CB 0.364 31.852 31.700 -0.353 0.000 0.746 89 G N 2.663 111.353 108.800 -0.182 0.000 2.205 89 G HA2 -0.298 3.708 3.960 0.076 0.000 0.261 89 G HA3 -0.298 3.708 3.960 0.076 0.000 0.261 89 G C 0.648 175.497 174.900 -0.086 0.000 0.980 89 G CA 0.367 45.398 45.100 -0.114 0.000 0.632 89 G HN 0.516 nan 8.290 nan 0.000 0.533 90 I N -0.781 119.724 120.570 -0.109 0.000 3.990 90 I HA 0.334 4.550 4.170 0.076 0.000 0.275 90 I C 0.176 176.175 176.117 -0.198 0.000 1.157 90 I CA -0.093 61.142 61.300 -0.108 0.000 1.338 90 I CB 0.298 38.259 38.000 -0.066 0.000 1.588 90 I HN -0.076 nan 8.210 nan 0.000 0.441 91 I N 3.378 123.797 120.570 -0.251 0.000 2.362 91 I HA 0.378 4.594 4.170 0.076 0.000 0.289 91 I C -2.500 173.536 176.117 -0.134 0.000 0.994 91 I CA -2.445 58.695 61.300 -0.267 0.000 1.158 91 I CB 0.463 38.211 38.000 -0.419 0.000 1.315 91 I HN -0.199 nan 8.210 nan 0.000 0.451 92 P HA 0.280 nan 4.420 nan 0.000 0.274 92 P C -2.539 174.775 177.300 0.023 0.000 1.237 92 P CA -1.389 61.700 63.100 -0.019 0.000 0.793 92 P CB -0.287 31.414 31.700 0.002 0.000 0.977 93 P HA -0.119 nan 4.420 nan 0.000 0.264 93 P C 0.318 177.716 177.300 0.163 0.000 1.179 93 P CA 1.000 64.155 63.100 0.092 0.000 0.763 93 P CB -0.214 31.529 31.700 0.071 0.000 0.806 94 H N 0.011 119.113 119.070 0.052 0.000 2.839 94 H HA -0.217 4.386 4.556 0.079 0.000 0.298 94 H C -0.759 174.602 175.328 0.056 0.000 1.224 94 H CA 0.333 56.413 56.048 0.053 0.000 1.144 94 H CB -1.025 28.759 29.762 0.037 0.000 1.372 94 H HN 0.524 nan 8.280 nan 0.000 0.408 95 A N 1.656 124.483 122.820 0.011 0.000 2.276 95 A HA 0.458 4.824 4.320 0.076 0.000 0.300 95 A C 0.557 178.131 177.584 -0.018 0.000 1.235 95 A CA 0.048 52.087 52.037 0.003 0.000 0.867 95 A CB 0.476 19.500 19.000 0.039 0.000 1.137 95 A HN 0.358 nan 8.150 nan 0.000 0.527 96 T N 3.953 118.484 114.554 -0.038 0.000 2.814 96 T HA 0.434 4.830 4.350 0.076 0.000 0.297 96 T C 0.033 174.770 174.700 0.061 0.000 0.956 96 T CA 0.324 62.422 62.100 -0.005 0.000 1.123 96 T CB -0.091 68.761 68.868 -0.026 0.000 0.902 96 T HN 0.433 nan 8.240 nan 0.000 0.528 97 L N 3.277 124.569 121.223 0.115 0.000 2.331 97 L HA 0.694 5.080 4.340 0.076 0.000 0.275 97 L C -0.467 176.474 176.870 0.119 0.000 1.022 97 L CA -1.207 53.727 54.840 0.157 0.000 0.812 97 L CB 1.750 43.998 42.059 0.316 0.000 1.257 97 L HN 0.298 nan 8.230 nan 0.000 0.435 98 V N 2.480 122.385 119.914 -0.014 0.000 2.444 98 V HA 0.444 4.610 4.120 0.076 0.000 0.294 98 V C -0.764 175.222 176.094 -0.179 0.000 1.022 98 V CA -0.382 61.908 62.300 -0.016 0.000 0.850 98 V CB 1.559 33.365 31.823 -0.028 0.000 0.992 98 V HN 0.389 nan 8.190 nan 0.000 0.426 99 F N 2.337 122.330 119.950 0.071 0.000 2.482 99 F HA 0.461 5.042 4.527 0.090 0.000 0.331 99 F C 0.172 176.005 175.800 0.054 0.000 1.115 99 F CA -0.634 57.420 58.000 0.090 0.000 0.955 99 F CB 1.764 40.861 39.000 0.161 0.000 1.136 99 F HN 0.427 nan 8.300 nan 0.000 0.452 100 D N 3.722 124.259 120.400 0.229 0.000 2.380 100 D HA 0.390 5.076 4.640 0.076 0.000 0.230 100 D C -1.135 175.300 176.300 0.225 0.000 1.154 100 D CA 0.022 54.116 54.000 0.157 0.000 0.859 100 D CB 1.038 41.888 40.800 0.083 0.000 1.045 100 D HN 0.188 nan 8.370 nan 0.000 0.495 101 V N 4.021 124.030 119.914 0.158 0.000 2.540 101 V HA 0.393 4.559 4.120 0.076 0.000 0.302 101 V C 0.018 176.181 176.094 0.116 0.000 1.035 101 V CA -0.929 61.463 62.300 0.153 0.000 0.873 101 V CB 1.832 33.632 31.823 -0.039 0.000 0.992 101 V HN 0.502 nan 8.190 nan 0.000 0.428 102 E N 3.311 123.611 120.200 0.166 0.000 2.165 102 E HA 0.463 4.859 4.350 0.076 0.000 0.266 102 E C -1.442 175.238 176.600 0.135 0.000 0.889 102 E CA -0.933 55.545 56.400 0.129 0.000 0.756 102 E CB 1.871 31.655 29.700 0.141 0.000 1.131 102 E HN 0.588 nan 8.360 nan 0.000 0.411 103 L N 6.595 127.865 121.223 0.079 0.000 2.342 103 L HA 0.199 4.585 4.340 0.076 0.000 0.285 103 L C -0.003 176.896 176.870 0.047 0.000 1.095 103 L CA 0.429 55.308 54.840 0.065 0.000 0.843 103 L CB 0.301 42.373 42.059 0.022 0.000 1.201 103 L HN 0.831 nan 8.230 nan 0.000 0.445 104 L N 3.311 124.572 121.223 0.064 0.000 2.102 104 L HA 0.098 4.484 4.340 0.076 0.000 0.202 104 L C 0.595 177.474 176.870 0.015 0.000 1.076 104 L CA 0.767 55.636 54.840 0.048 0.000 0.761 104 L CB -0.525 41.571 42.059 0.061 0.000 0.921 104 L HN 0.637 nan 8.230 nan 0.000 0.444 105 K N -1.069 119.333 120.400 0.004 0.000 2.607 105 K HA 0.602 4.968 4.320 0.076 0.000 0.287 105 K C -1.406 175.175 176.600 -0.032 0.000 0.996 105 K CA -0.863 55.414 56.287 -0.017 0.000 0.876 105 K CB 1.237 33.728 32.500 -0.015 0.000 1.496 105 K HN 0.015 nan 8.250 nan 0.000 0.415 106 L N 1.560 122.758 121.223 -0.042 0.000 2.341 106 L HA 0.709 5.095 4.340 0.076 0.000 0.278 106 L C 0.102 176.940 176.870 -0.053 0.000 1.005 106 L CA -0.526 54.281 54.840 -0.057 0.000 0.818 106 L CB 1.704 43.733 42.059 -0.051 0.000 1.259 106 L HN 1.056 nan 8.230 nan 0.000 0.418 107 E N 0.000 120.160 120.200 -0.067 0.000 2.725 107 E HA 0.000 4.396 4.350 0.076 0.000 0.291 107 E CA 0.000 56.365 56.400 -0.057 0.000 0.976 107 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440