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 2vm2_1_C DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDGEKVD SVVXXXKDDI DATA SEQUENCE HTKIVALMGS AST 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.826 174.900 -0.124 0.000 0.946 6 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 7 A N 0.680 123.440 122.820 -0.101 0.000 2.384 7 A HA 0.910 5.230 4.320 0.000 0.000 0.312 7 A C 0.048 177.564 177.584 -0.113 0.000 1.113 7 A CA -0.694 51.273 52.037 -0.118 0.000 0.779 7 A CB 1.737 20.695 19.000 -0.071 0.000 1.307 7 A HN 1.052 nan 8.150 nan 0.000 0.436 8 V N 1.313 121.158 119.914 -0.115 0.000 2.655 8 V HA 0.121 4.241 4.120 0.000 0.000 0.300 8 V C -0.087 175.989 176.094 -0.030 0.000 1.044 8 V CA 0.626 62.904 62.300 -0.036 0.000 1.095 8 V CB 0.563 32.411 31.823 0.042 0.000 0.952 8 V HN 0.561 nan 8.190 nan 0.000 0.485 9 I N 4.173 124.714 120.570 -0.048 0.000 2.328 9 I HA 0.487 4.658 4.170 0.000 0.000 0.287 9 I C 0.518 176.553 176.117 -0.136 0.000 1.012 9 I CA -0.272 60.944 61.300 -0.141 0.000 1.195 9 I CB 1.409 39.198 38.000 -0.352 0.000 1.350 9 I HN 0.662 nan 8.210 nan 0.000 0.464 10 A N 6.154 128.889 122.820 -0.142 0.000 2.350 10 A HA 0.350 4.670 4.320 0.000 0.000 0.293 10 A C -0.224 177.128 177.584 -0.386 0.000 1.231 10 A CA -0.248 51.623 52.037 -0.276 0.000 0.883 10 A CB -0.207 18.623 19.000 -0.283 0.000 1.133 10 A HN 0.813 nan 8.150 nan 0.000 0.533 11 C N 3.749 122.866 119.300 -0.304 0.000 2.225 11 C HA 0.363 4.823 4.460 0.000 0.000 0.328 11 C C 1.190 176.062 174.990 -0.198 0.000 1.187 11 C CA -0.485 58.455 59.018 -0.130 0.000 1.665 11 C CB -1.157 26.635 27.740 0.086 0.000 2.253 11 C HN 0.941 nan 8.230 nan 0.000 0.497 12 H N 0.818 119.921 119.070 0.056 0.000 2.592 12 H HA 0.083 4.640 4.556 0.000 0.000 0.265 12 H C 1.208 176.562 175.328 0.044 0.000 0.955 12 H CA 0.681 56.748 56.048 0.032 0.000 1.175 12 H CB 0.513 30.288 29.762 0.022 0.000 1.433 12 H HN 0.697 nan 8.280 nan 0.000 0.537 13 T N -2.670 111.982 114.554 0.163 0.000 2.907 13 T HA 0.246 4.596 4.350 0.000 0.000 0.292 13 T C 1.170 175.958 174.700 0.146 0.000 1.043 13 T CA -0.941 61.237 62.100 0.131 0.000 1.003 13 T CB 3.210 72.148 68.868 0.117 0.000 1.084 13 T HN -0.220 nan 8.240 nan 0.000 0.483 14 K N 0.601 121.077 120.400 0.127 0.000 2.063 14 K HA -0.166 4.154 4.320 0.000 0.000 0.208 14 K C 2.018 178.740 176.600 0.203 0.000 1.048 14 K CA 1.818 58.205 56.287 0.166 0.000 0.928 14 K CB -0.409 32.161 32.500 0.117 0.000 0.713 14 K HN 0.692 nan 8.250 nan 0.000 0.442 15 Q N 0.575 120.457 119.800 0.137 0.000 2.096 15 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 15 Q C 1.989 178.048 176.000 0.099 0.000 0.982 15 Q CA 1.768 57.633 55.803 0.103 0.000 0.850 15 Q CB -0.100 28.679 28.738 0.068 0.000 0.901 15 Q HN 0.423 nan 8.270 nan 0.000 0.422 16 E N -0.599 119.681 120.200 0.134 0.000 2.072 16 E HA -0.156 4.195 4.350 0.000 0.000 0.191 16 E C 1.604 178.344 176.600 0.232 0.000 0.985 16 E CA 0.769 57.261 56.400 0.154 0.000 0.801 16 E CB -0.208 29.613 29.700 0.202 0.000 0.750 16 E HN 0.278 nan 8.360 nan 0.000 0.452 17 F N 2.472 122.483 119.950 0.102 0.000 2.069 17 F HA -0.262 4.265 4.527 0.000 0.000 0.298 17 F C 1.714 177.562 175.800 0.080 0.000 1.113 17 F CA 1.838 59.887 58.000 0.081 0.000 1.214 17 F CB -0.146 38.880 39.000 0.043 0.000 0.978 17 F HN -0.085 nan 8.300 nan 0.000 0.474 18 D N -0.460 119.990 120.400 0.085 0.000 2.117 18 D HA -0.149 4.492 4.640 0.000 0.000 0.197 18 D C 2.343 178.581 176.300 -0.104 0.000 0.987 18 D CA 1.999 55.985 54.000 -0.022 0.000 0.829 18 D CB -0.790 40.066 40.800 0.094 0.000 0.961 18 D HN 0.298 nan 8.370 nan 0.000 0.460 19 T N 0.362 114.856 114.554 -0.100 0.000 2.684 19 T HA -0.154 4.196 4.350 0.000 0.000 0.267 19 T C 1.699 176.249 174.700 -0.251 0.000 1.036 19 T CA 1.077 63.068 62.100 -0.182 0.000 1.148 19 T CB -0.293 68.434 68.868 -0.236 0.000 0.863 19 T HN 0.312 nan 8.240 nan 0.000 0.436 20 H N 0.304 119.298 119.070 -0.127 0.000 2.389 20 H HA 0.098 4.654 4.556 0.000 0.000 0.299 20 H C 2.385 177.591 175.328 -0.204 0.000 1.081 20 H CA 1.007 56.969 56.048 -0.144 0.000 1.345 20 H CB -0.207 29.475 29.762 -0.135 0.000 1.393 20 H HN 0.270 nan 8.280 nan 0.000 0.520 21 M N 0.211 119.672 119.600 -0.232 0.000 2.117 21 M HA -0.074 4.406 4.480 0.000 0.000 0.262 21 M C 2.635 178.855 176.300 -0.133 0.000 1.065 21 M CA 1.045 56.183 55.300 -0.270 0.000 1.114 21 M CB -0.865 31.453 32.600 -0.471 0.000 1.361 21 M HN 0.203 nan 8.290 nan 0.000 0.408 22 A N 0.406 123.158 122.820 -0.113 0.000 1.902 22 A HA -0.213 4.107 4.320 0.000 0.000 0.217 22 A C 1.938 179.488 177.584 -0.056 0.000 1.181 22 A CA 2.185 54.182 52.037 -0.068 0.000 0.623 22 A CB -1.061 17.903 19.000 -0.060 0.000 0.818 22 A HN 0.567 nan 8.150 nan 0.000 0.443 23 N N 0.014 118.675 118.700 -0.065 0.000 2.069 23 N HA -0.084 4.656 4.740 0.000 0.000 0.191 23 N C 1.739 177.236 175.510 -0.022 0.000 1.031 23 N CA 2.232 55.258 53.050 -0.039 0.000 0.852 23 N CB -0.611 37.857 38.487 -0.032 0.000 1.018 23 N HN 0.289 nan 8.380 nan 0.000 0.423 24 G N 0.247 109.031 108.800 -0.027 0.000 2.402 24 G HA2 -0.270 3.690 3.960 0.000 0.000 0.216 24 G HA3 -0.270 3.690 3.960 0.000 0.000 0.216 24 G C 1.518 176.404 174.900 -0.023 0.000 1.162 24 G CA 0.901 45.985 45.100 -0.025 0.000 0.777 24 G HN 0.437 nan 8.290 nan 0.000 0.539 25 K N 0.342 120.726 120.400 -0.027 0.000 2.026 25 K HA -0.122 4.198 4.320 0.000 0.000 0.208 25 K C 1.950 178.544 176.600 -0.011 0.000 1.048 25 K CA 1.631 57.909 56.287 -0.015 0.000 0.929 25 K CB -0.138 32.355 32.500 -0.012 0.000 0.713 25 K HN 0.095 nan 8.250 nan 0.000 0.439 26 D N -0.058 120.334 120.400 -0.014 0.000 2.178 26 D HA -0.117 4.523 4.640 0.000 0.000 0.201 26 D C 1.579 177.875 176.300 -0.007 0.000 0.980 26 D CA 1.776 55.769 54.000 -0.011 0.000 0.842 26 D CB -0.081 40.711 40.800 -0.015 0.000 0.948 26 D HN 0.498 nan 8.370 nan 0.000 0.472 27 T N -3.693 110.858 114.554 -0.006 0.000 3.105 27 T HA 0.388 4.738 4.350 0.000 0.000 0.253 27 T C 1.429 176.129 174.700 -0.000 0.000 1.047 27 T CA 0.323 62.423 62.100 -0.001 0.000 0.944 27 T CB 0.505 69.374 68.868 0.003 0.000 1.016 27 T HN 0.158 nan 8.240 nan 0.000 0.544 28 G N 1.731 110.529 108.800 -0.003 0.000 2.273 28 G HA2 -0.257 3.704 3.960 0.000 0.000 0.280 28 G HA3 -0.257 3.704 3.960 0.000 0.000 0.280 28 G C -0.205 174.693 174.900 -0.004 0.000 1.047 28 G CA 0.128 45.227 45.100 -0.003 0.000 0.869 28 G HN 0.661 nan 8.290 nan 0.000 0.502 29 K N -0.904 119.491 120.400 -0.008 0.000 2.118 29 K HA 0.626 4.946 4.320 0.000 0.000 0.254 29 K C 0.353 176.937 176.600 -0.028 0.000 0.961 29 K CA -1.161 55.118 56.287 -0.012 0.000 0.876 29 K CB 1.700 34.196 32.500 -0.006 0.000 1.077 29 K HN 0.141 nan 8.250 nan 0.000 0.440 30 L N 2.598 123.796 121.223 -0.041 0.000 2.455 30 L HA 0.117 4.457 4.340 0.000 0.000 0.272 30 L C -1.010 175.789 176.870 -0.118 0.000 1.174 30 L CA 0.232 55.034 54.840 -0.063 0.000 0.869 30 L CB 0.779 42.790 42.059 -0.079 0.000 1.130 30 L HN 0.267 nan 8.230 nan 0.000 0.474 31 V N 6.610 126.451 119.914 -0.122 0.000 2.495 31 V HA 0.465 4.585 4.120 0.000 0.000 0.298 31 V C -0.242 175.696 176.094 -0.261 0.000 1.031 31 V CA -0.471 61.717 62.300 -0.187 0.000 0.871 31 V CB 1.565 33.304 31.823 -0.139 0.000 0.988 31 V HN 0.596 nan 8.190 nan 0.000 0.432 32 I N 5.746 126.073 120.570 -0.406 0.000 2.389 32 I HA 0.502 4.672 4.170 0.000 0.000 0.288 32 I C -0.334 175.693 176.117 -0.149 0.000 0.999 32 I CA -0.076 60.958 61.300 -0.443 0.000 1.129 32 I CB 1.549 39.170 38.000 -0.632 0.000 1.288 32 I HN 0.394 nan 8.210 nan 0.000 0.444 33 I N 4.663 125.105 120.570 -0.213 0.000 2.354 33 I HA 0.296 4.466 4.170 0.000 0.000 0.292 33 I C -0.426 175.421 176.117 -0.449 0.000 0.989 33 I CA -0.534 60.587 61.300 -0.298 0.000 1.188 33 I CB 1.350 39.055 38.000 -0.492 0.000 1.342 33 I HN 0.478 nan 8.210 nan 0.000 0.457 34 D N 6.953 126.990 120.400 -0.606 0.000 2.396 34 D HA 0.244 4.884 4.640 0.000 0.000 0.225 34 D C -0.936 174.918 176.300 -0.743 0.000 1.121 34 D CA -0.274 53.155 54.000 -0.951 0.000 0.853 34 D CB 0.397 40.452 40.800 -1.242 0.000 1.043 34 D HN 0.107 nan 8.370 nan 0.000 0.500 35 F N 2.709 122.341 119.950 -0.529 0.000 2.413 35 F HA 0.315 4.842 4.527 0.000 0.000 0.359 35 F C 1.257 176.848 175.800 -0.348 0.000 1.122 35 F CA -0.048 57.738 58.000 -0.355 0.000 1.160 35 F CB 1.467 40.303 39.000 -0.273 0.000 1.146 35 F HN 0.141 nan 8.300 nan 0.000 0.514 36 T N 1.951 116.432 114.554 -0.122 0.000 2.654 36 T HA 0.903 5.254 4.350 0.000 0.000 0.289 36 T C -1.634 173.029 174.700 -0.062 0.000 1.062 36 T CA -0.565 61.460 62.100 -0.125 0.000 1.041 36 T CB 1.442 70.198 68.868 -0.186 0.000 1.417 36 T HN 0.669 nan 8.240 nan 0.000 0.510 37 A N 0.277 123.063 122.820 -0.056 0.000 2.549 37 A HA 0.613 4.933 4.320 0.000 0.000 0.297 37 A C 0.999 178.507 177.584 -0.127 0.000 1.061 37 A CA 0.235 52.242 52.037 -0.049 0.000 0.690 37 A CB 1.088 20.123 19.000 0.058 0.000 1.287 37 A HN 1.171 nan 8.150 nan 0.000 0.402 38 S N 0.006 115.524 115.700 -0.304 0.000 2.399 38 S HA -0.194 4.277 4.470 0.000 0.000 0.231 38 S C 1.124 175.472 174.600 -0.420 0.000 1.022 38 S CA 1.838 59.763 58.200 -0.457 0.000 0.983 38 S CB -0.633 62.130 63.200 -0.728 0.000 0.803 38 S HN 0.819 nan 8.310 nan 0.000 0.480 39 W N 0.908 122.209 121.300 0.001 0.000 2.905 39 W HA 0.358 5.019 4.660 0.000 0.000 0.251 39 W C 1.103 177.622 176.519 -0.001 0.000 1.305 39 W CA -0.782 56.563 57.345 0.000 0.000 1.465 39 W CB -0.550 28.910 29.460 -0.001 0.000 1.122 39 W HN 0.274 nan 8.180 nan 0.000 0.659 40 C N 2.274 121.658 119.300 0.140 0.000 2.252 40 C HA 0.490 4.950 4.460 0.000 0.000 0.342 40 C C 2.060 177.085 174.990 0.058 0.000 1.110 40 C CA 0.117 59.193 59.018 0.096 0.000 1.581 40 C CB -1.024 26.750 27.740 0.057 0.000 2.087 40 C HN 0.551 nan 8.230 nan 0.000 0.500 41 G N 6.545 115.387 108.800 0.070 0.000 2.514 41 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 41 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 41 G C -0.485 174.439 174.900 0.041 0.000 1.198 41 G CA 1.098 46.229 45.100 0.051 0.000 0.780 41 G HN 0.612 nan 8.290 nan 0.000 0.565 42 P HA -0.052 nan 4.420 nan 0.000 0.218 42 P C 1.753 179.079 177.300 0.043 0.000 1.146 42 P CA 0.875 63.999 63.100 0.041 0.000 0.813 42 P CB -0.167 31.558 31.700 0.041 0.000 0.778 43 C N -1.271 118.050 119.300 0.034 0.000 2.419 43 C HA -0.067 4.393 4.460 0.000 0.000 0.283 43 C C 2.475 177.488 174.990 0.038 0.000 1.373 43 C CA 0.675 59.709 59.018 0.026 0.000 1.781 43 C CB -1.609 26.125 27.740 -0.009 0.000 1.886 43 C HN 0.288 nan 8.230 nan 0.000 0.520 44 R N 0.198 120.718 120.500 0.033 0.000 2.193 44 R HA -0.016 4.324 4.340 0.000 0.000 0.213 44 R C 1.936 178.260 176.300 0.040 0.000 1.055 44 R CA 0.746 56.864 56.100 0.031 0.000 0.995 44 R CB -0.215 30.097 30.300 0.020 0.000 0.893 44 R HN 0.432 nan 8.270 nan 0.000 0.459 45 V N 1.068 121.010 119.914 0.047 0.000 2.233 45 V HA -0.250 3.870 4.120 0.000 0.000 0.247 45 V C 2.051 178.180 176.094 0.057 0.000 1.050 45 V CA 1.730 64.058 62.300 0.046 0.000 1.010 45 V CB -0.383 31.469 31.823 0.048 0.000 0.637 45 V HN 0.210 nan 8.190 nan 0.000 0.444 46 I N 0.416 121.042 120.570 0.094 0.000 2.830 46 I HA -0.014 4.156 4.170 0.000 0.000 0.263 46 I C 2.301 178.508 176.117 0.150 0.000 1.230 46 I CA 1.016 62.392 61.300 0.127 0.000 1.480 46 I CB -0.556 37.581 38.000 0.229 0.000 1.095 46 I HN 0.178 nan 8.210 nan 0.000 0.455 47 A N 1.904 124.800 122.820 0.126 0.000 1.865 47 A HA -0.114 4.206 4.320 0.000 0.000 0.217 47 A C 0.080 177.739 177.584 0.124 0.000 1.191 47 A CA 2.055 54.175 52.037 0.138 0.000 0.623 47 A CB -2.229 16.817 19.000 0.077 0.000 0.826 47 A HN 0.406 nan 8.150 nan 0.000 0.444 48 P HA -0.038 nan 4.420 nan 0.000 0.223 48 P C 1.485 178.753 177.300 -0.054 0.000 1.151 48 P CA 1.090 64.192 63.100 0.003 0.000 0.787 48 P CB -0.209 31.482 31.700 -0.015 0.000 0.788 49 V N -0.553 119.317 119.914 -0.072 0.000 2.358 49 V HA -0.214 3.906 4.120 0.000 0.000 0.246 49 V C 2.359 178.249 176.094 -0.340 0.000 1.047 49 V CA 1.577 63.716 62.300 -0.269 0.000 1.035 49 V CB -1.486 30.184 31.823 -0.255 0.000 0.658 49 V HN -0.035 nan 8.190 nan 0.000 0.452 50 F N 1.535 121.381 119.950 -0.173 0.000 2.134 50 F HA -0.134 4.393 4.527 0.000 0.000 0.299 50 F C 2.296 178.073 175.800 -0.039 0.000 1.097 50 F CA 1.259 59.269 58.000 0.018 0.000 1.264 50 F CB -0.560 38.578 39.000 0.229 0.000 1.001 50 F HN 0.076 nan 8.300 nan 0.000 0.479 51 A N -0.279 122.514 122.820 -0.046 0.000 1.930 51 A HA -0.143 4.177 4.320 0.000 0.000 0.217 51 A C 2.197 179.639 177.584 -0.237 0.000 1.175 51 A CA 1.541 53.477 52.037 -0.167 0.000 0.627 51 A CB -0.688 18.275 19.000 -0.061 0.000 0.815 51 A HN 0.356 nan 8.150 nan 0.000 0.443 52 E N -0.464 119.609 120.200 -0.211 0.000 2.085 52 E HA -0.194 4.157 4.350 0.000 0.000 0.194 52 E C 1.807 178.323 176.600 -0.139 0.000 0.994 52 E CA 1.384 57.666 56.400 -0.196 0.000 0.801 52 E CB -0.454 29.119 29.700 -0.210 0.000 0.743 52 E HN 0.869 nan 8.360 nan 0.000 0.453 53 Y N 0.425 120.629 120.300 -0.160 0.000 2.181 53 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 53 Y C 2.510 178.068 175.900 -0.571 0.000 1.146 53 Y CA 0.336 58.379 58.100 -0.096 0.000 1.164 53 Y CB -0.198 38.378 38.460 0.193 0.000 0.982 53 Y HN 0.060 nan 8.280 nan 0.000 0.515 54 A N 0.638 122.797 122.820 -1.100 0.000 1.917 54 A HA -0.319 4.001 4.320 0.000 0.000 0.219 54 A C 2.047 179.283 177.584 -0.580 0.000 1.182 54 A CA 2.280 53.425 52.037 -1.487 0.000 0.633 54 A CB -0.602 17.735 19.000 -1.104 0.000 0.819 54 A HN 0.352 nan 8.150 nan 0.000 0.448 55 K N 0.195 120.377 120.400 -0.364 0.000 2.097 55 K HA -0.060 4.260 4.320 0.000 0.000 0.205 55 K C 1.955 178.435 176.600 -0.200 0.000 1.050 55 K CA 1.965 58.121 56.287 -0.218 0.000 0.938 55 K CB -0.249 32.149 32.500 -0.170 0.000 0.718 55 K HN 0.399 nan 8.250 nan 0.000 0.442 56 K N -0.907 119.345 120.400 -0.247 0.000 2.296 56 K HA -0.002 4.318 4.320 0.000 0.000 0.200 56 K C -0.455 175.798 176.600 -0.577 0.000 1.048 56 K CA 0.606 56.649 56.287 -0.406 0.000 0.966 56 K CB 0.181 32.394 32.500 -0.478 0.000 0.754 56 K HN 0.135 nan 8.250 nan 0.000 0.466 57 F N 1.157 121.081 119.950 -0.043 0.000 2.531 57 F HA 0.263 4.789 4.527 -0.000 0.000 0.333 57 F C -1.794 174.047 175.800 0.068 0.000 1.292 57 F CA -1.852 56.175 58.000 0.046 0.000 1.184 57 F CB 1.570 40.677 39.000 0.178 0.000 1.426 57 F HN -0.034 nan 8.300 nan 0.000 0.559 58 P HA -0.049 nan 4.420 nan 0.000 0.229 58 P C 1.599 178.974 177.300 0.124 0.000 1.160 58 P CA 0.865 64.019 63.100 0.091 0.000 0.777 58 P CB 0.293 32.007 31.700 0.024 0.000 0.814 59 G N -0.344 108.543 108.800 0.144 0.000 2.776 59 G HA2 0.201 4.162 3.960 0.000 0.000 0.209 59 G HA3 0.201 4.162 3.960 0.000 0.000 0.209 59 G C 0.630 175.596 174.900 0.111 0.000 1.145 59 G CA 0.430 45.597 45.100 0.112 0.000 0.791 59 G HN 0.526 nan 8.290 nan 0.000 0.530 60 A N -0.429 122.498 122.820 0.179 0.000 2.384 60 A HA 0.782 5.102 4.320 0.000 0.000 0.312 60 A C -0.839 176.841 177.584 0.160 0.000 1.113 60 A CA -0.753 51.347 52.037 0.105 0.000 0.779 60 A CB 1.340 20.348 19.000 0.014 0.000 1.307 60 A HN 0.111 nan 8.150 nan 0.000 0.436 61 I N 1.045 121.608 120.570 -0.012 0.000 2.336 61 I HA 0.357 4.527 4.170 0.000 0.000 0.292 61 I C -1.361 174.702 176.117 -0.089 0.000 0.991 61 I CA -0.077 61.243 61.300 0.033 0.000 1.227 61 I CB 1.063 39.055 38.000 -0.014 0.000 1.366 61 I HN 0.451 nan 8.210 nan 0.000 0.466 62 F N 6.875 126.761 119.950 -0.107 0.000 2.402 62 F HA 0.541 5.068 4.527 -0.000 0.000 0.355 62 F C -0.160 175.617 175.800 -0.039 0.000 1.123 62 F CA -0.526 57.405 58.000 -0.115 0.000 1.021 62 F CB 1.074 39.837 39.000 -0.395 0.000 1.160 62 F HN 0.119 nan 8.300 nan 0.000 0.451 63 L N 3.333 124.662 121.223 0.177 0.000 2.334 63 L HA 0.605 4.945 4.340 0.000 0.000 0.273 63 L C -0.411 176.508 176.870 0.082 0.000 1.013 63 L CA -1.031 53.842 54.840 0.054 0.000 0.816 63 L CB 2.335 44.367 42.059 -0.044 0.000 1.278 63 L HN 0.474 nan 8.230 nan 0.000 0.431 64 K N 1.714 122.096 120.400 -0.031 0.000 2.376 64 K HA 0.664 4.984 4.320 0.000 0.000 0.257 64 K C -1.777 174.675 176.600 -0.247 0.000 0.939 64 K CA -0.515 55.689 56.287 -0.139 0.000 0.809 64 K CB 2.174 34.646 32.500 -0.047 0.000 1.121 64 K HN 0.372 nan 8.250 nan 0.000 0.425 65 V N 3.798 123.491 119.914 -0.367 0.000 2.483 65 V HA 0.148 4.268 4.120 0.000 0.000 0.297 65 V C -0.615 175.361 176.094 -0.197 0.000 1.027 65 V CA -0.942 61.157 62.300 -0.336 0.000 0.855 65 V CB 1.573 33.054 31.823 -0.569 0.000 0.995 65 V HN 0.815 nan 8.190 nan 0.000 0.424 66 D N 3.512 123.844 120.400 -0.113 0.000 2.325 66 D HA 0.104 4.744 4.640 0.000 0.000 0.251 66 D C 1.248 177.554 176.300 0.010 0.000 1.196 66 D CA -0.090 53.880 54.000 -0.049 0.000 0.866 66 D CB 2.142 42.923 40.800 -0.031 0.000 1.101 66 D HN 0.462 nan 8.370 nan 0.000 0.476 67 V N 1.894 121.836 119.914 0.047 0.000 2.568 67 V HA -0.175 3.945 4.120 0.000 0.000 0.253 67 V C 1.243 177.370 176.094 0.056 0.000 1.072 67 V CA 1.417 63.760 62.300 0.071 0.000 1.084 67 V CB -0.186 31.672 31.823 0.057 0.000 0.676 67 V HN 0.390 nan 8.190 nan 0.000 0.469 68 D N 0.096 120.539 120.400 0.071 0.000 2.194 68 D HA -0.085 4.555 4.640 0.000 0.000 0.204 68 D C 2.112 178.457 176.300 0.075 0.000 0.964 68 D CA 1.506 55.562 54.000 0.095 0.000 0.846 68 D CB 0.159 41.065 40.800 0.177 0.000 0.962 68 D HN 0.749 nan 8.370 nan 0.000 0.490 69 E N 0.288 120.524 120.200 0.060 0.000 2.051 69 E HA -0.023 4.327 4.350 0.000 0.000 0.189 69 E C 0.547 177.175 176.600 0.046 0.000 0.979 69 E CA 0.376 56.812 56.400 0.060 0.000 0.803 69 E CB 0.250 29.996 29.700 0.077 0.000 0.761 69 E HN 0.141 nan 8.360 nan 0.000 0.451 70 L N 2.009 123.249 121.223 0.029 0.000 2.589 70 L HA 0.260 4.600 4.340 0.000 0.000 0.244 70 L C 0.882 177.760 176.870 0.013 0.000 1.159 70 L CA -0.276 54.570 54.840 0.009 0.000 1.074 70 L CB 0.728 42.762 42.059 -0.041 0.000 1.391 70 L HN -0.001 nan 8.230 nan 0.000 0.423 71 K N 0.508 120.920 120.400 0.019 0.000 2.147 71 K HA -0.171 4.149 4.320 0.000 0.000 0.205 71 K C 1.503 178.102 176.600 -0.001 0.000 1.049 71 K CA 1.647 57.941 56.287 0.011 0.000 0.936 71 K CB 0.098 32.607 32.500 0.016 0.000 0.722 71 K HN 0.602 nan 8.250 nan 0.000 0.446 72 D N 0.773 121.175 120.400 0.004 0.000 2.084 72 D HA -0.159 4.481 4.640 0.000 0.000 0.194 72 D C 1.842 178.143 176.300 0.002 0.000 0.990 72 D CA 1.179 55.181 54.000 0.004 0.000 0.826 72 D CB -0.750 40.060 40.800 0.016 0.000 0.971 72 D HN -0.021 nan 8.370 nan 0.000 0.453 73 V N 1.119 121.028 119.914 -0.007 0.000 2.358 73 V HA -0.145 3.976 4.120 0.000 0.000 0.246 73 V C 2.783 178.911 176.094 0.056 0.000 1.047 73 V CA 1.727 64.026 62.300 -0.003 0.000 1.035 73 V CB -1.030 30.629 31.823 -0.274 0.000 0.658 73 V HN 0.401 nan 8.190 nan 0.000 0.452 74 A N -0.240 122.575 122.820 -0.008 0.000 1.877 74 A HA -0.291 4.029 4.320 0.000 0.000 0.216 74 A C 2.308 179.793 177.584 -0.165 0.000 1.186 74 A CA 2.100 54.036 52.037 -0.169 0.000 0.620 74 A CB -0.539 18.406 19.000 -0.092 0.000 0.822 74 A HN 0.618 nan 8.150 nan 0.000 0.443 75 E N -0.193 119.958 120.200 -0.083 0.000 2.077 75 E HA -0.131 4.219 4.350 0.000 0.000 0.193 75 E C 2.128 178.675 176.600 -0.088 0.000 0.989 75 E CA 1.011 57.365 56.400 -0.077 0.000 0.800 75 E CB -0.260 29.410 29.700 -0.049 0.000 0.746 75 E HN 0.533 nan 8.360 nan 0.000 0.452 76 A N -0.053 122.723 122.820 -0.073 0.000 1.972 76 A HA -0.164 4.156 4.320 0.000 0.000 0.219 76 A C 1.360 178.760 177.584 -0.306 0.000 1.169 76 A CA 1.203 53.151 52.037 -0.149 0.000 0.635 76 A CB -0.557 18.382 19.000 -0.102 0.000 0.810 76 A HN 0.436 nan 8.150 nan 0.000 0.446 77 Y N -1.133 119.078 120.300 -0.148 0.000 2.493 77 Y HA 0.184 4.734 4.550 0.000 0.000 0.275 77 Y C 0.833 176.593 175.900 -0.233 0.000 1.183 77 Y CA -0.054 57.936 58.100 -0.183 0.000 1.258 77 Y CB -0.060 38.241 38.460 -0.264 0.000 1.108 77 Y HN 0.470 nan 8.280 nan 0.000 0.521 78 N N 0.461 119.089 118.700 -0.121 0.000 2.714 78 N HA -0.188 4.552 4.740 0.000 0.000 0.253 78 N C -1.184 174.242 175.510 -0.141 0.000 1.024 78 N CA 0.335 53.319 53.050 -0.110 0.000 0.726 78 N CB -1.262 37.182 38.487 -0.072 0.000 0.908 78 N HN 0.029 nan 8.380 nan 0.000 0.542 79 V N 1.148 120.923 119.914 -0.231 0.000 2.479 79 V HA 0.056 4.176 4.120 0.000 0.000 0.281 79 V C 1.298 177.307 176.094 -0.141 0.000 1.031 79 V CA 0.537 62.677 62.300 -0.267 0.000 1.038 79 V CB 1.159 32.702 31.823 -0.466 0.000 0.981 79 V HN 0.379 nan 8.190 nan 0.000 0.478 80 E N 3.270 123.413 120.200 -0.094 0.000 2.758 80 E HA 0.565 4.915 4.350 0.000 0.000 0.215 80 E C -0.021 176.559 176.600 -0.033 0.000 0.985 80 E CA 0.077 56.446 56.400 -0.053 0.000 1.102 80 E CB 1.346 31.024 29.700 -0.036 0.000 1.042 80 E HN 0.785 nan 8.360 nan 0.000 0.480 81 A N 1.061 123.858 122.820 -0.039 0.000 2.605 81 A HA 0.697 5.017 4.320 0.000 0.000 0.294 81 A C -1.569 175.996 177.584 -0.031 0.000 1.062 81 A CA -0.779 51.247 52.037 -0.018 0.000 0.682 81 A CB 1.327 20.328 19.000 0.003 0.000 1.278 81 A HN 0.026 nan 8.150 nan 0.000 0.410 82 M N 2.629 122.218 119.600 -0.018 0.000 2.263 82 M HA 0.442 4.922 4.480 0.000 0.000 0.295 82 M C -2.720 173.567 176.300 -0.023 0.000 1.028 82 M CA -2.240 53.039 55.300 -0.035 0.000 0.921 82 M CB 1.105 33.697 32.600 -0.014 0.000 1.601 82 M HN 0.589 nan 8.290 nan 0.000 0.440 83 P HA 0.388 nan 4.420 nan 0.000 0.277 83 P C -0.803 176.360 177.300 -0.228 0.000 1.240 83 P CA -0.125 62.845 63.100 -0.217 0.000 0.798 83 P CB 0.826 32.312 31.700 -0.357 0.000 0.979 84 T N 2.248 116.628 114.554 -0.290 0.000 2.807 84 T HA 0.498 4.848 4.350 0.000 0.000 0.279 84 T C -0.571 173.916 174.700 -0.354 0.000 0.993 84 T CA -0.055 61.948 62.100 -0.161 0.000 0.970 84 T CB 0.230 69.079 68.868 -0.032 0.000 0.950 84 T HN 0.127 nan 8.240 nan 0.000 0.441 85 F N 2.978 122.952 119.950 0.040 0.000 2.388 85 F HA 0.515 5.042 4.527 0.001 0.000 0.358 85 F C 0.107 175.884 175.800 -0.038 0.000 1.122 85 F CA -0.989 56.956 58.000 -0.091 0.000 1.056 85 F CB 0.888 39.828 39.000 -0.101 0.000 1.155 85 F HN 0.158 nan 8.300 nan 0.000 0.461 86 L N 3.997 125.230 121.223 0.018 0.000 2.317 86 L HA 0.503 4.844 4.340 0.000 0.000 0.281 86 L C -1.042 175.730 176.870 -0.163 0.000 1.024 86 L CA -0.754 54.144 54.840 0.096 0.000 0.810 86 L CB 1.570 43.752 42.059 0.205 0.000 1.240 86 L HN 0.436 nan 8.230 nan 0.000 0.427 87 F N 3.714 123.718 119.950 0.091 0.000 2.402 87 F HA 0.451 4.978 4.527 0.000 0.000 0.355 87 F C 0.132 175.950 175.800 0.030 0.000 1.123 87 F CA -0.617 57.399 58.000 0.027 0.000 1.021 87 F CB 1.302 40.303 39.000 0.003 0.000 1.160 87 F HN 0.106 nan 8.300 nan 0.000 0.451 88 I N 3.533 124.170 120.570 0.112 0.000 2.362 88 I HA 0.401 4.571 4.170 0.000 0.000 0.289 88 I C -0.442 175.708 176.117 0.054 0.000 0.994 88 I CA -0.920 60.432 61.300 0.087 0.000 1.158 88 I CB 1.533 39.558 38.000 0.040 0.000 1.315 88 I HN 0.436 nan 8.210 nan 0.000 0.451 89 K N 4.178 124.615 120.400 0.060 0.000 2.443 89 K HA 0.358 4.678 4.320 0.000 0.000 0.252 89 K C -0.259 176.359 176.600 0.031 0.000 0.933 89 K CA -0.205 56.102 56.287 0.032 0.000 0.792 89 K CB 0.952 33.469 32.500 0.028 0.000 1.185 89 K HN 0.500 nan 8.250 nan 0.000 0.425 90 D N 3.267 123.677 120.400 0.017 0.000 2.751 90 D HA -0.183 4.457 4.640 0.000 0.000 0.233 90 D C 0.604 176.920 176.300 0.025 0.000 1.149 90 D CA 2.292 56.301 54.000 0.016 0.000 0.682 90 D CB -1.111 39.699 40.800 0.015 0.000 1.068 90 D HN 0.956 nan 8.370 nan 0.000 0.429 91 G N -1.188 107.629 108.800 0.028 0.000 2.184 91 G HA2 -0.311 3.650 3.960 0.000 0.000 0.264 91 G HA3 -0.311 3.650 3.960 0.000 0.000 0.264 91 G C -0.006 174.948 174.900 0.089 0.000 0.975 91 G CA 0.652 45.778 45.100 0.044 0.000 0.642 91 G HN 0.490 nan 8.290 nan 0.000 0.536 92 E N 0.045 120.299 120.200 0.089 0.000 2.212 92 E HA 0.409 4.759 4.350 0.000 0.000 0.268 92 E C 0.103 176.790 176.600 0.144 0.000 0.902 92 E CA -0.948 55.520 56.400 0.113 0.000 0.779 92 E CB 1.530 31.273 29.700 0.072 0.000 1.172 92 E HN 0.379 nan 8.360 nan 0.000 0.409 93 K N 1.632 122.150 120.400 0.197 0.000 2.447 93 K HA 0.084 4.404 4.320 0.000 0.000 0.281 93 K C 0.696 177.385 176.600 0.147 0.000 1.031 93 K CA 0.128 56.542 56.287 0.212 0.000 1.019 93 K CB 0.371 33.035 32.500 0.273 0.000 0.918 93 K HN 0.361 nan 8.250 nan 0.000 0.476 94 V N -0.591 119.413 119.914 0.149 0.000 3.548 94 V HA 0.331 4.451 4.120 0.000 0.000 0.279 94 V C 0.043 176.189 176.094 0.086 0.000 1.446 94 V CA 0.000 62.359 62.300 0.098 0.000 1.023 94 V CB 0.407 32.269 31.823 0.065 0.000 0.820 94 V HN 0.757 nan 8.190 nan 0.000 0.438 95 D N -0.117 120.378 120.400 0.159 0.000 2.671 95 D HA 0.633 5.273 4.640 0.000 0.000 0.273 95 D C -1.372 175.119 176.300 0.318 0.000 1.264 95 D CA 0.698 54.772 54.000 0.123 0.000 0.788 95 D CB 2.481 43.212 40.800 -0.116 0.000 1.324 95 D HN 0.494 nan 8.370 nan 0.000 0.424 96 S N -0.491 115.368 115.700 0.265 0.000 2.550 96 S HA 0.748 5.219 4.470 0.000 0.000 0.270 96 S C -1.679 173.108 174.600 0.312 0.000 1.145 96 S CA -0.628 57.795 58.200 0.372 0.000 0.852 96 S CB 1.544 64.888 63.200 0.241 0.000 1.119 96 S HN 0.213 nan 8.310 nan 0.000 0.465 97 V N 2.126 122.298 119.914 0.430 0.000 2.638 97 V HA 0.649 4.769 4.120 0.000 0.000 0.306 97 V C -0.254 176.049 176.094 0.349 0.000 1.052 97 V CA -0.535 61.978 62.300 0.355 0.000 0.885 97 V CB 1.674 33.751 31.823 0.423 0.000 0.999 97 V HN 0.923 nan 8.190 nan 0.000 0.424 103 D N 1.887 122.382 120.400 0.158 0.000 2.144 103 D HA -0.153 4.488 4.640 0.000 0.000 0.199 103 D C 1.243 177.611 176.300 0.113 0.000 0.984 103 D CA 1.843 55.922 54.000 0.131 0.000 0.834 103 D CB 0.141 40.985 40.800 0.072 0.000 0.955 103 D HN 0.154 nan 8.370 nan 0.000 0.465 104 D N -0.176 120.275 120.400 0.085 0.000 2.106 104 D HA -0.165 4.475 4.640 0.000 0.000 0.191 104 D C 2.181 178.496 176.300 0.024 0.000 0.997 104 D CA 0.830 54.855 54.000 0.042 0.000 0.834 104 D CB -0.322 40.506 40.800 0.047 0.000 0.956 104 D HN 0.371 nan 8.370 nan 0.000 0.448 105 I N -0.036 120.592 120.570 0.096 0.000 2.179 105 I HA -0.288 3.882 4.170 0.000 0.000 0.242 105 I C 2.392 178.504 176.117 -0.009 0.000 1.088 105 I CA 1.180 62.565 61.300 0.143 0.000 1.357 105 I CB -0.340 37.781 38.000 0.202 0.000 1.051 105 I HN 0.077 nan 8.210 nan 0.000 0.409 106 H N 0.863 119.824 119.070 -0.183 0.000 2.319 106 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 106 H C 2.275 177.465 175.328 -0.230 0.000 1.097 106 H CA 2.583 58.402 56.048 -0.382 0.000 1.285 106 H CB -0.138 29.470 29.762 -0.256 0.000 1.368 106 H HN 0.165 nan 8.280 nan 0.000 0.495 107 T N 0.741 115.278 114.554 -0.028 0.000 2.684 107 T HA -0.142 4.208 4.350 0.000 0.000 0.267 107 T C 1.879 176.458 174.700 -0.202 0.000 1.036 107 T CA 1.620 63.675 62.100 -0.076 0.000 1.148 107 T CB -0.111 68.745 68.868 -0.019 0.000 0.863 107 T HN 0.376 nan 8.240 nan 0.000 0.436 108 K N 0.474 120.719 120.400 -0.260 0.000 2.063 108 K HA -0.016 4.304 4.320 0.000 0.000 0.208 108 K C 2.247 178.621 176.600 -0.377 0.000 1.048 108 K CA 1.145 57.185 56.287 -0.411 0.000 0.928 108 K CB -0.380 31.646 32.500 -0.791 0.000 0.713 108 K HN 0.348 nan 8.250 nan 0.000 0.442 109 I N 0.603 120.958 120.570 -0.359 0.000 2.142 109 I HA -0.286 3.884 4.170 0.000 0.000 0.240 109 I C 2.270 178.080 176.117 -0.511 0.000 1.078 109 I CA 1.105 62.129 61.300 -0.461 0.000 1.343 109 I CB -0.309 37.203 38.000 -0.813 0.000 1.046 109 I HN -0.087 nan 8.210 nan 0.000 0.405 110 V N 1.036 120.629 119.914 -0.534 0.000 2.332 110 V HA -0.325 3.795 4.120 0.000 0.000 0.248 110 V C 2.681 178.661 176.094 -0.190 0.000 1.055 110 V CA 2.049 64.158 62.300 -0.318 0.000 1.038 110 V CB -1.168 30.523 31.823 -0.220 0.000 0.651 110 V HN 0.512 nan 8.190 nan 0.000 0.450 111 A N -0.185 122.523 122.820 -0.186 0.000 1.858 111 A HA -0.144 4.176 4.320 0.000 0.000 0.216 111 A C 2.185 179.692 177.584 -0.128 0.000 1.190 111 A CA 1.879 53.834 52.037 -0.137 0.000 0.617 111 A CB -0.548 18.366 19.000 -0.142 0.000 0.827 111 A HN 0.504 nan 8.150 nan 0.000 0.443 112 L N -1.175 119.953 121.223 -0.159 0.000 2.313 112 L HA -0.034 4.306 4.340 0.000 0.000 0.214 112 L C 2.603 179.421 176.870 -0.087 0.000 1.119 112 L CA 0.628 55.401 54.840 -0.112 0.000 0.809 112 L CB -0.360 41.639 42.059 -0.101 0.000 0.933 112 L HN 0.399 nan 8.230 nan 0.000 0.449 113 M N -0.494 119.036 119.600 -0.116 0.000 2.460 113 M HA 0.003 4.483 4.480 0.000 0.000 0.263 113 M C 1.508 177.780 176.300 -0.047 0.000 1.071 113 M CA 0.928 56.179 55.300 -0.082 0.000 1.096 113 M CB -0.499 32.041 32.600 -0.101 0.000 1.408 113 M HN 0.447 nan 8.290 nan 0.000 0.463 114 G N 1.010 109.780 108.800 -0.050 0.000 2.564 114 G HA2 -0.278 3.683 3.960 0.000 0.000 0.273 114 G HA3 -0.278 3.683 3.960 0.000 0.000 0.273 114 G C -0.232 174.659 174.900 -0.015 0.000 1.242 114 G CA 0.026 45.108 45.100 -0.030 0.000 0.951 114 G HN 0.742 nan 8.290 nan 0.000 0.564 115 S N -1.528 114.168 115.700 -0.006 0.000 2.567 115 S HA 0.847 5.317 4.470 0.000 0.000 0.270 115 S C -0.144 174.458 174.600 0.004 0.000 1.152 115 S CA 0.549 58.751 58.200 0.003 0.000 0.835 115 S CB 1.301 64.503 63.200 0.003 0.000 1.115 115 S HN 2.534 nan 8.310 nan 0.000 0.459 116 A N 2.194 125.019 122.820 0.008 0.000 2.483 116 A HA 0.576 4.896 4.320 0.000 0.000 0.238 116 A C 0.911 178.497 177.584 0.005 0.000 1.070 116 A CA 0.201 52.242 52.037 0.007 0.000 0.770 116 A CB -0.574 18.432 19.000 0.010 0.000 1.008 116 A HN 1.932 nan 8.150 nan 0.000 0.497 117 S N 2.191 117.893 115.700 0.003 0.000 2.566 117 S HA 0.435 4.905 4.470 0.000 0.000 0.280 117 S C 0.582 175.183 174.600 0.002 0.000 1.343 117 S CA 0.336 58.537 58.200 0.002 0.000 1.036 117 S CB -0.283 62.918 63.200 0.002 0.000 0.866 117 S HN 1.839 nan 8.310 nan 0.000 0.526 118 T N 0.000 114.555 114.554 0.001 0.000 3.816 118 T HA 0.000 4.350 4.350 0.000 0.000 0.228 118 T CA 0.000 62.101 62.100 0.001 0.000 1.349 118 T CB 0.000 68.869 68.868 0.001 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658