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_D DATA FIRST_RESID 6 DATA SEQUENCE GAVIACHTKQ EFDTHMANGK DTGKLVIIDF TASWCGPCRV IAPVFAEYAK DATA SEQUENCE KFPGAIFLKV DVDELKDVAE AYNVEAMPTF LFIKDGEKVD SVVGGRKDDI DATA SEQUENCE HTKIVALMG 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 4.104 3.960 0.240 0.000 0.244 6 G C 0.000 174.820 174.900 -0.134 0.000 0.946 6 G CA 0.000 45.048 45.100 -0.086 0.000 0.502 7 A N -0.011 122.739 122.820 -0.116 0.000 2.515 7 A HA 0.782 5.246 4.320 0.240 0.000 0.298 7 A C -0.486 177.032 177.584 -0.110 0.000 1.059 7 A CA -0.511 51.454 52.037 -0.120 0.000 0.698 7 A CB 1.774 20.733 19.000 -0.067 0.000 1.289 7 A HN 0.704 nan 8.150 nan 0.000 0.404 8 V N 2.033 121.881 119.914 -0.109 0.000 2.655 8 V HA 0.113 4.377 4.120 0.240 0.000 0.300 8 V C 0.068 176.151 176.094 -0.019 0.000 1.044 8 V CA 0.549 62.834 62.300 -0.025 0.000 1.095 8 V CB 0.607 32.464 31.823 0.057 0.000 0.952 8 V HN 0.586 nan 8.190 nan 0.000 0.485 9 I N 4.557 125.105 120.570 -0.038 0.000 2.306 9 I HA 0.414 4.728 4.170 0.240 0.000 0.288 9 I C 0.665 176.713 176.117 -0.115 0.000 1.036 9 I CA -0.130 61.094 61.300 -0.127 0.000 1.221 9 I CB 1.116 38.916 38.000 -0.334 0.000 1.385 9 I HN 0.684 nan 8.210 nan 0.000 0.472 10 A N 6.352 129.091 122.820 -0.134 0.000 2.350 10 A HA 0.294 4.758 4.320 0.240 0.000 0.293 10 A C -0.085 177.190 177.584 -0.514 0.000 1.231 10 A CA -0.288 51.574 52.037 -0.293 0.000 0.883 10 A CB -0.261 18.578 19.000 -0.268 0.000 1.133 10 A HN 0.800 nan 8.150 nan 0.000 0.533 11 C N 3.823 122.914 119.300 -0.348 0.000 2.349 11 C HA 0.308 4.912 4.460 0.240 0.000 0.348 11 C C 1.223 176.057 174.990 -0.261 0.000 1.223 11 C CA -0.444 58.464 59.018 -0.184 0.000 1.746 11 C CB -1.278 26.500 27.740 0.063 0.000 2.360 11 C HN 0.918 nan 8.230 nan 0.000 0.533 12 H N 0.835 119.935 119.070 0.050 0.000 2.592 12 H HA 0.093 4.786 4.556 0.228 0.000 0.265 12 H C 1.155 176.506 175.328 0.038 0.000 0.955 12 H CA 0.633 56.698 56.048 0.029 0.000 1.175 12 H CB 0.386 30.161 29.762 0.022 0.000 1.433 12 H HN 0.712 nan 8.280 nan 0.000 0.537 13 T N -3.029 111.608 114.554 0.138 0.000 2.906 13 T HA 0.285 4.779 4.350 0.240 0.000 0.295 13 T C 1.086 175.859 174.700 0.121 0.000 1.075 13 T CA -0.969 61.198 62.100 0.111 0.000 1.005 13 T CB 3.237 72.167 68.868 0.103 0.000 1.136 13 T HN -0.060 nan 8.240 nan 0.000 0.498 14 K N 0.115 120.580 120.400 0.108 0.000 2.063 14 K HA -0.205 4.259 4.320 0.240 0.000 0.208 14 K C 2.237 178.950 176.600 0.188 0.000 1.048 14 K CA 1.735 58.111 56.287 0.149 0.000 0.928 14 K CB -0.191 32.375 32.500 0.110 0.000 0.713 14 K HN 0.672 nan 8.250 nan 0.000 0.442 15 Q N 1.188 121.064 119.800 0.126 0.000 2.096 15 Q HA -0.217 4.267 4.340 0.240 0.000 0.204 15 Q C 1.775 177.835 176.000 0.100 0.000 0.982 15 Q CA 2.080 57.941 55.803 0.097 0.000 0.850 15 Q CB -0.070 28.706 28.738 0.063 0.000 0.901 15 Q HN 0.405 nan 8.270 nan 0.000 0.422 16 E N -1.186 119.093 120.200 0.131 0.000 2.051 16 E HA -0.202 4.291 4.350 0.240 0.000 0.192 16 E C 1.679 178.416 176.600 0.228 0.000 0.991 16 E CA 1.135 57.631 56.400 0.161 0.000 0.799 16 E CB -0.297 29.507 29.700 0.174 0.000 0.748 16 E HN 0.477 nan 8.360 nan 0.000 0.449 17 F N 2.150 122.149 119.950 0.082 0.000 2.069 17 F HA -0.238 4.439 4.527 0.249 0.000 0.298 17 F C 1.818 177.668 175.800 0.083 0.000 1.113 17 F CA 2.067 60.109 58.000 0.070 0.000 1.214 17 F CB -0.312 38.706 39.000 0.030 0.000 0.978 17 F HN 0.017 nan 8.300 nan 0.000 0.474 18 D N -0.402 120.039 120.400 0.069 0.000 2.123 18 D HA -0.163 4.621 4.640 0.240 0.000 0.196 18 D C 2.326 178.560 176.300 -0.110 0.000 0.992 18 D CA 2.011 55.990 54.000 -0.036 0.000 0.833 18 D CB -0.778 40.072 40.800 0.084 0.000 0.954 18 D HN 0.309 nan 8.370 nan 0.000 0.455 19 T N 0.143 114.641 114.554 -0.093 0.000 2.737 19 T HA -0.127 4.367 4.350 0.240 0.000 0.265 19 T C 1.701 176.256 174.700 -0.241 0.000 1.038 19 T CA 0.915 62.917 62.100 -0.164 0.000 1.144 19 T CB -0.221 68.528 68.868 -0.198 0.000 0.866 19 T HN 0.293 nan 8.240 nan 0.000 0.434 20 H N 0.411 119.406 119.070 -0.126 0.000 2.387 20 H HA 0.062 4.762 4.556 0.240 0.000 0.299 20 H C 2.364 177.568 175.328 -0.206 0.000 1.090 20 H CA 1.063 57.025 56.048 -0.144 0.000 1.332 20 H CB -0.190 29.496 29.762 -0.127 0.000 1.386 20 H HN 0.252 nan 8.280 nan 0.000 0.516 21 M N 0.273 119.725 119.600 -0.247 0.000 2.086 21 M HA -0.086 4.537 4.480 0.240 0.000 0.261 21 M C 2.671 178.892 176.300 -0.130 0.000 1.067 21 M CA 1.132 56.268 55.300 -0.272 0.000 1.116 21 M CB -1.085 31.240 32.600 -0.459 0.000 1.348 21 M HN 0.205 nan 8.290 nan 0.000 0.407 22 A N 0.494 123.246 122.820 -0.113 0.000 1.940 22 A HA -0.211 4.253 4.320 0.240 0.000 0.219 22 A C 2.073 179.624 177.584 -0.055 0.000 1.176 22 A CA 2.049 54.045 52.037 -0.068 0.000 0.631 22 A CB -1.085 17.876 19.000 -0.064 0.000 0.814 22 A HN 0.668 nan 8.150 nan 0.000 0.446 23 N N -0.127 118.534 118.700 -0.064 0.000 2.171 23 N HA -0.107 4.777 4.740 0.240 0.000 0.184 23 N C 1.968 177.469 175.510 -0.015 0.000 1.021 23 N CA 1.406 54.433 53.050 -0.038 0.000 0.854 23 N CB -0.387 38.077 38.487 -0.038 0.000 0.994 23 N HN 0.357 nan 8.380 nan 0.000 0.426 24 G N 1.566 110.355 108.800 -0.018 0.000 2.491 24 G HA2 -0.329 3.775 3.960 0.240 0.000 0.218 24 G HA3 -0.329 3.775 3.960 0.240 0.000 0.218 24 G C 1.663 176.555 174.900 -0.014 0.000 1.180 24 G CA 1.259 46.349 45.100 -0.017 0.000 0.774 24 G HN 0.409 nan 8.290 nan 0.000 0.562 25 K N 0.221 120.609 120.400 -0.020 0.000 2.032 25 K HA -0.121 4.343 4.320 0.240 0.000 0.209 25 K C 2.073 178.669 176.600 -0.007 0.000 1.048 25 K CA 1.795 58.077 56.287 -0.010 0.000 0.927 25 K CB -0.136 32.358 32.500 -0.010 0.000 0.712 25 K HN 0.162 nan 8.250 nan 0.000 0.441 26 D N -0.496 119.897 120.400 -0.011 0.000 2.144 26 D HA -0.112 4.671 4.640 0.240 0.000 0.200 26 D C 1.846 178.144 176.300 -0.003 0.000 0.978 26 D CA 1.840 55.835 54.000 -0.008 0.000 0.833 26 D CB -0.278 40.515 40.800 -0.013 0.000 0.961 26 D HN 0.517 nan 8.370 nan 0.000 0.470 27 T N -3.312 111.241 114.554 -0.001 0.000 3.043 27 T HA 0.241 4.735 4.350 0.240 0.000 0.263 27 T C 1.795 176.498 174.700 0.005 0.000 1.094 27 T CA 0.954 63.057 62.100 0.004 0.000 1.127 27 T CB 0.266 69.140 68.868 0.010 0.000 0.905 27 T HN 0.206 nan 8.240 nan 0.000 0.490 28 G N 1.541 110.342 108.800 0.003 0.000 2.179 28 G HA2 -0.264 3.840 3.960 0.240 0.000 0.260 28 G HA3 -0.264 3.840 3.960 0.240 0.000 0.260 28 G C 0.022 174.924 174.900 0.003 0.000 0.977 28 G CA 0.246 45.348 45.100 0.003 0.000 0.641 28 G HN 0.670 nan 8.290 nan 0.000 0.533 29 K N -0.219 120.183 120.400 0.004 0.000 2.202 29 K HA 0.522 4.985 4.320 0.240 0.000 0.264 29 K C 0.593 177.188 176.600 -0.009 0.000 1.010 29 K CA -0.832 55.457 56.287 0.003 0.000 0.940 29 K CB 1.182 33.690 32.500 0.013 0.000 0.983 29 K HN 0.204 nan 8.250 nan 0.000 0.475 30 L N 2.517 123.728 121.223 -0.019 0.000 2.490 30 L HA 0.029 4.513 4.340 0.240 0.000 0.274 30 L C -0.938 175.882 176.870 -0.083 0.000 1.201 30 L CA 0.336 55.154 54.840 -0.036 0.000 0.869 30 L CB 0.640 42.672 42.059 -0.045 0.000 1.123 30 L HN 0.260 nan 8.230 nan 0.000 0.484 31 V N 6.583 126.445 119.914 -0.086 0.000 2.448 31 V HA 0.449 4.713 4.120 0.240 0.000 0.295 31 V C -0.201 175.763 176.094 -0.218 0.000 1.025 31 V CA -0.478 61.736 62.300 -0.144 0.000 0.859 31 V CB 1.515 33.284 31.823 -0.091 0.000 0.988 31 V HN 0.595 nan 8.190 nan 0.000 0.431 32 I N 5.804 126.153 120.570 -0.368 0.000 2.378 32 I HA 0.512 4.826 4.170 0.240 0.000 0.291 32 I C -0.313 175.713 176.117 -0.151 0.000 0.992 32 I CA -0.120 60.914 61.300 -0.443 0.000 1.154 32 I CB 1.548 39.173 38.000 -0.625 0.000 1.315 32 I HN 0.394 nan 8.210 nan 0.000 0.448 33 I N 4.551 125.007 120.570 -0.190 0.000 2.362 33 I HA 0.286 4.600 4.170 0.240 0.000 0.289 33 I C -0.535 175.322 176.117 -0.434 0.000 0.994 33 I CA -0.612 60.538 61.300 -0.250 0.000 1.158 33 I CB 1.436 39.212 38.000 -0.373 0.000 1.315 33 I HN 0.481 nan 8.210 nan 0.000 0.451 34 D N 7.089 127.100 120.400 -0.648 0.000 2.365 34 D HA 0.222 5.006 4.640 0.240 0.000 0.237 34 D C -0.889 174.915 176.300 -0.827 0.000 1.190 34 D CA -0.138 53.202 54.000 -1.101 0.000 0.867 34 D CB 0.343 40.286 40.800 -1.429 0.000 1.050 34 D HN 0.139 nan 8.370 nan 0.000 0.491 35 F N 2.732 122.279 119.950 -0.672 0.000 2.413 35 F HA 0.301 4.967 4.527 0.232 0.000 0.359 35 F C 1.215 176.784 175.800 -0.385 0.000 1.122 35 F CA -0.129 57.613 58.000 -0.431 0.000 1.160 35 F CB 1.518 40.318 39.000 -0.334 0.000 1.146 35 F HN 0.110 nan 8.300 nan 0.000 0.514 36 T N 2.230 116.692 114.554 -0.154 0.000 2.838 36 T HA 0.893 5.387 4.350 0.240 0.000 0.292 36 T C -1.571 173.099 174.700 -0.051 0.000 1.113 36 T CA -0.646 61.373 62.100 -0.135 0.000 1.008 36 T CB 1.553 70.304 68.868 -0.196 0.000 1.259 36 T HN 0.706 nan 8.240 nan 0.000 0.520 37 A N 0.573 123.377 122.820 -0.025 0.000 2.547 37 A HA 0.600 5.064 4.320 0.240 0.000 0.297 37 A C 1.008 178.556 177.584 -0.061 0.000 1.056 37 A CA 0.160 52.203 52.037 0.011 0.000 0.688 37 A CB 1.025 20.109 19.000 0.141 0.000 1.282 37 A HN 1.159 nan 8.150 nan 0.000 0.400 38 S N 0.230 115.804 115.700 -0.211 0.000 2.383 38 S HA -0.221 4.393 4.470 0.240 0.000 0.229 38 S C 1.229 175.591 174.600 -0.397 0.000 1.030 38 S CA 1.973 59.942 58.200 -0.385 0.000 1.002 38 S CB -0.713 62.117 63.200 -0.617 0.000 0.829 38 S HN 0.826 nan 8.310 nan 0.000 0.467 39 W N 1.248 122.546 121.300 -0.003 0.000 2.525 39 W HA 0.257 4.918 4.660 0.001 0.000 0.259 39 W C 1.307 177.825 176.519 -0.001 0.000 1.253 39 W CA -0.381 56.963 57.345 -0.002 0.000 1.262 39 W CB -0.644 28.814 29.460 -0.002 0.000 1.122 39 W HN 0.328 nan 8.180 nan 0.000 0.607 40 C N 1.633 121.024 119.300 0.151 0.000 2.246 40 C HA 0.589 5.193 4.460 0.240 0.000 0.329 40 C C 2.015 177.040 174.990 0.058 0.000 1.221 40 C CA -0.090 58.991 59.018 0.104 0.000 1.697 40 C CB -0.422 27.366 27.740 0.081 0.000 2.312 40 C HN 0.513 nan 8.230 nan 0.000 0.509 41 G N 6.639 115.476 108.800 0.062 0.000 2.514 41 G HA2 -0.134 3.970 3.960 0.240 0.000 0.217 41 G HA3 -0.134 3.970 3.960 0.240 0.000 0.217 41 G C -0.662 174.262 174.900 0.041 0.000 1.198 41 G CA 1.254 46.381 45.100 0.045 0.000 0.780 41 G HN 0.649 nan 8.290 nan 0.000 0.565 42 P HA -0.035 nan 4.420 nan 0.000 0.218 42 P C 1.870 179.208 177.300 0.064 0.000 1.148 42 P CA 1.040 64.174 63.100 0.057 0.000 0.822 42 P CB -0.130 31.608 31.700 0.064 0.000 0.784 43 C N -0.860 118.469 119.300 0.048 0.000 2.429 43 C HA -0.085 4.518 4.460 0.240 0.000 0.277 43 C C 2.618 177.626 174.990 0.029 0.000 1.262 43 C CA 0.654 59.690 59.018 0.031 0.000 1.733 43 C CB -1.531 26.205 27.740 -0.006 0.000 2.010 43 C HN 0.269 nan 8.230 nan 0.000 0.483 44 R N 0.480 120.991 120.500 0.019 0.000 2.096 44 R HA -0.106 4.378 4.340 0.240 0.000 0.235 44 R C 2.093 178.408 176.300 0.025 0.000 1.127 44 R CA 1.255 57.362 56.100 0.012 0.000 0.968 44 R CB -0.560 29.739 30.300 -0.000 0.000 0.861 44 R HN 0.434 nan 8.270 nan 0.000 0.440 45 V N 1.102 121.037 119.914 0.035 0.000 2.343 45 V HA -0.221 4.043 4.120 0.240 0.000 0.247 45 V C 2.100 178.220 176.094 0.044 0.000 1.051 45 V CA 1.553 63.874 62.300 0.035 0.000 1.036 45 V CB -0.307 31.539 31.823 0.038 0.000 0.654 45 V HN 0.225 nan 8.190 nan 0.000 0.451 46 I N 0.220 120.835 120.570 0.075 0.000 2.761 46 I HA 0.041 4.355 4.170 0.240 0.000 0.261 46 I C 2.299 178.488 176.117 0.120 0.000 1.198 46 I CA 1.050 62.412 61.300 0.103 0.000 1.482 46 I CB -0.540 37.577 38.000 0.195 0.000 1.100 46 I HN 0.155 nan 8.210 nan 0.000 0.445 47 A N 2.230 125.111 122.820 0.101 0.000 1.884 47 A HA -0.181 4.283 4.320 0.240 0.000 0.219 47 A C 0.110 177.756 177.584 0.104 0.000 1.197 47 A CA 2.448 54.553 52.037 0.114 0.000 0.637 47 A CB -2.423 16.613 19.000 0.060 0.000 0.827 47 A HN 0.425 nan 8.150 nan 0.000 0.450 48 P HA -0.055 nan 4.420 nan 0.000 0.220 48 P C 1.529 178.792 177.300 -0.062 0.000 1.148 48 P CA 1.336 64.432 63.100 -0.006 0.000 0.803 48 P CB -0.234 31.455 31.700 -0.018 0.000 0.782 49 V N -0.606 119.256 119.914 -0.088 0.000 2.307 49 V HA -0.204 4.060 4.120 0.240 0.000 0.245 49 V C 2.399 178.242 176.094 -0.417 0.000 1.045 49 V CA 1.490 63.610 62.300 -0.300 0.000 1.024 49 V CB -1.508 30.138 31.823 -0.296 0.000 0.651 49 V HN -0.058 nan 8.190 nan 0.000 0.449 50 F N 1.643 121.452 119.950 -0.235 0.000 2.091 50 F HA -0.231 4.442 4.527 0.244 0.000 0.299 50 F C 2.340 178.106 175.800 -0.056 0.000 1.103 50 F CA 1.414 59.405 58.000 -0.016 0.000 1.228 50 F CB -0.705 38.423 39.000 0.214 0.000 0.984 50 F HN 0.083 nan 8.300 nan 0.000 0.477 51 A N -0.310 122.491 122.820 -0.032 0.000 1.908 51 A HA -0.277 4.186 4.320 0.240 0.000 0.218 51 A C 2.261 179.713 177.584 -0.220 0.000 1.181 51 A CA 1.894 53.845 52.037 -0.143 0.000 0.627 51 A CB -1.081 17.888 19.000 -0.053 0.000 0.818 51 A HN 0.574 nan 8.150 nan 0.000 0.445 52 E N -1.051 119.034 120.200 -0.192 0.000 2.051 52 E HA -0.225 4.269 4.350 0.240 0.000 0.192 52 E C 1.830 178.383 176.600 -0.078 0.000 0.991 52 E CA 1.429 57.740 56.400 -0.147 0.000 0.799 52 E CB -0.348 29.263 29.700 -0.148 0.000 0.748 52 E HN 0.820 nan 8.360 nan 0.000 0.449 53 Y N -0.030 120.170 120.300 -0.167 0.000 2.224 53 Y HA -0.180 4.515 4.550 0.241 0.000 0.289 53 Y C 2.569 178.068 175.900 -0.669 0.000 1.146 53 Y CA 0.094 58.107 58.100 -0.145 0.000 1.182 53 Y CB -0.110 38.456 38.460 0.177 0.000 0.983 53 Y HN 0.223 nan 8.280 nan 0.000 0.524 54 A N 0.617 122.790 122.820 -1.078 0.000 1.902 54 A HA -0.220 4.244 4.320 0.240 0.000 0.217 54 A C 1.982 179.195 177.584 -0.618 0.000 1.181 54 A CA 1.766 52.886 52.037 -1.528 0.000 0.623 54 A CB -0.392 17.982 19.000 -1.043 0.000 0.818 54 A HN 0.223 nan 8.150 nan 0.000 0.443 55 K N 0.005 120.176 120.400 -0.382 0.000 2.097 55 K HA -0.030 4.434 4.320 0.240 0.000 0.205 55 K C 1.922 178.392 176.600 -0.217 0.000 1.050 55 K CA 1.616 57.766 56.287 -0.227 0.000 0.938 55 K CB -0.267 32.132 32.500 -0.168 0.000 0.718 55 K HN 0.577 nan 8.250 nan 0.000 0.442 56 K N -0.611 119.622 120.400 -0.279 0.000 2.148 56 K HA 0.002 4.466 4.320 0.240 0.000 0.204 56 K C -0.288 175.962 176.600 -0.582 0.000 1.050 56 K CA 0.942 56.952 56.287 -0.462 0.000 0.942 56 K CB 0.165 32.299 32.500 -0.609 0.000 0.724 56 K HN 0.056 nan 8.250 nan 0.000 0.446 57 F N 1.036 120.946 119.950 -0.066 0.000 2.471 57 F HA 0.272 4.942 4.527 0.238 0.000 0.318 57 F C -1.826 174.012 175.800 0.063 0.000 1.308 57 F CA -1.984 56.037 58.000 0.035 0.000 1.162 57 F CB 1.565 40.669 39.000 0.172 0.000 1.383 57 F HN 0.001 nan 8.300 nan 0.000 0.552 58 P HA -0.107 nan 4.420 nan 0.000 0.225 58 P C 1.583 178.962 177.300 0.132 0.000 1.148 58 P CA 1.014 64.166 63.100 0.087 0.000 0.779 58 P CB 0.256 31.971 31.700 0.026 0.000 0.780 59 G N -0.508 108.388 108.800 0.160 0.000 2.744 59 G HA2 0.213 4.317 3.960 0.240 0.000 0.211 59 G HA3 0.213 4.317 3.960 0.240 0.000 0.211 59 G C 0.647 175.623 174.900 0.127 0.000 1.143 59 G CA 0.422 45.598 45.100 0.127 0.000 0.788 59 G HN 0.518 nan 8.290 nan 0.000 0.534 60 A N -0.377 122.564 122.820 0.202 0.000 2.354 60 A HA 0.780 5.244 4.320 0.240 0.000 0.321 60 A C -0.842 176.859 177.584 0.196 0.000 1.125 60 A CA -0.738 51.378 52.037 0.132 0.000 0.799 60 A CB 1.273 20.301 19.000 0.046 0.000 1.293 60 A HN 0.114 nan 8.150 nan 0.000 0.452 61 I N 1.094 121.675 120.570 0.019 0.000 2.321 61 I HA 0.320 4.633 4.170 0.240 0.000 0.291 61 I C -1.361 174.721 176.117 -0.059 0.000 0.998 61 I CA -0.031 61.301 61.300 0.055 0.000 1.227 61 I CB 0.991 38.993 38.000 0.003 0.000 1.368 61 I HN 0.454 nan 8.210 nan 0.000 0.466 62 F N 7.089 126.987 119.950 -0.087 0.000 2.361 62 F HA 0.490 5.158 4.527 0.236 0.000 0.364 62 F C -0.153 175.646 175.800 -0.002 0.000 1.117 62 F CA -0.500 57.441 58.000 -0.099 0.000 1.071 62 F CB 0.894 39.654 39.000 -0.401 0.000 1.188 62 F HN 0.133 nan 8.300 nan 0.000 0.464 63 L N 3.873 125.212 121.223 0.194 0.000 2.317 63 L HA 0.537 5.021 4.340 0.240 0.000 0.281 63 L C -0.179 176.763 176.870 0.120 0.000 1.024 63 L CA -0.915 53.980 54.840 0.092 0.000 0.810 63 L CB 1.967 44.033 42.059 0.012 0.000 1.240 63 L HN 0.460 nan 8.230 nan 0.000 0.427 64 K N 2.510 122.927 120.400 0.029 0.000 2.274 64 K HA 0.608 5.072 4.320 0.240 0.000 0.262 64 K C -1.558 174.900 176.600 -0.237 0.000 0.961 64 K CA -0.523 55.696 56.287 -0.112 0.000 0.833 64 K CB 1.921 34.408 32.500 -0.022 0.000 1.102 64 K HN 0.384 nan 8.250 nan 0.000 0.436 65 V N 4.320 123.999 119.914 -0.392 0.000 2.378 65 V HA 0.110 4.374 4.120 0.240 0.000 0.288 65 V C -0.510 175.411 176.094 -0.288 0.000 1.016 65 V CA -0.900 61.152 62.300 -0.413 0.000 0.840 65 V CB 1.425 32.804 31.823 -0.739 0.000 0.994 65 V HN 0.803 nan 8.190 nan 0.000 0.431 66 D N 3.949 124.250 120.400 -0.164 0.000 2.339 66 D HA 0.103 4.887 4.640 0.240 0.000 0.241 66 D C 1.210 177.486 176.300 -0.039 0.000 1.183 66 D CA -0.175 53.778 54.000 -0.079 0.000 0.859 66 D CB 2.106 42.889 40.800 -0.028 0.000 1.067 66 D HN 0.444 nan 8.370 nan 0.000 0.484 67 V N 1.787 121.702 119.914 0.003 0.000 2.720 67 V HA -0.151 4.113 4.120 0.240 0.000 0.256 67 V C 1.196 177.323 176.094 0.055 0.000 1.082 67 V CA 1.328 63.658 62.300 0.049 0.000 1.101 67 V CB -0.180 31.696 31.823 0.088 0.000 0.693 67 V HN 0.375 nan 8.190 nan 0.000 0.479 68 D N 0.288 120.735 120.400 0.079 0.000 2.213 68 D HA -0.088 4.696 4.640 0.240 0.000 0.205 68 D C 2.091 178.435 176.300 0.075 0.000 0.961 68 D CA 1.437 55.496 54.000 0.100 0.000 0.853 68 D CB 0.144 41.055 40.800 0.185 0.000 0.967 68 D HN 0.732 nan 8.370 nan 0.000 0.496 69 E N 0.283 120.517 120.200 0.057 0.000 2.107 69 E HA -0.031 4.463 4.350 0.240 0.000 0.191 69 E C 0.524 177.145 176.600 0.035 0.000 0.982 69 E CA 0.455 56.886 56.400 0.053 0.000 0.809 69 E CB 0.276 30.018 29.700 0.070 0.000 0.756 69 E HN 0.137 nan 8.360 nan 0.000 0.459 70 L N 1.814 123.040 121.223 0.006 0.000 2.603 70 L HA 0.264 4.748 4.340 0.240 0.000 0.242 70 L C 0.772 177.638 176.870 -0.006 0.000 1.169 70 L CA -0.246 54.584 54.840 -0.018 0.000 1.029 70 L CB 0.841 42.845 42.059 -0.091 0.000 1.361 70 L HN 0.006 nan 8.230 nan 0.000 0.439 71 K N 0.413 120.822 120.400 0.016 0.000 2.148 71 K HA -0.163 4.301 4.320 0.240 0.000 0.204 71 K C 1.381 177.992 176.600 0.018 0.000 1.050 71 K CA 1.677 57.977 56.287 0.022 0.000 0.942 71 K CB 0.193 32.707 32.500 0.024 0.000 0.724 71 K HN 0.589 nan 8.250 nan 0.000 0.446 72 D N 0.659 121.067 120.400 0.014 0.000 2.084 72 D HA -0.148 4.636 4.640 0.240 0.000 0.196 72 D C 1.865 178.177 176.300 0.019 0.000 0.985 72 D CA 0.951 54.960 54.000 0.016 0.000 0.826 72 D CB -0.786 40.028 40.800 0.023 0.000 0.978 72 D HN -0.076 nan 8.370 nan 0.000 0.456 73 V N 1.355 121.265 119.914 -0.006 0.000 2.287 73 V HA -0.264 4.000 4.120 0.240 0.000 0.248 73 V C 2.770 178.951 176.094 0.145 0.000 1.053 73 V CA 2.121 64.408 62.300 -0.020 0.000 1.027 73 V CB -1.167 30.444 31.823 -0.354 0.000 0.646 73 V HN 0.403 nan 8.190 nan 0.000 0.447 74 A N -0.322 122.562 122.820 0.107 0.000 1.883 74 A HA -0.293 4.171 4.320 0.240 0.000 0.217 74 A C 2.167 179.793 177.584 0.070 0.000 1.186 74 A CA 2.126 54.245 52.037 0.137 0.000 0.624 74 A CB -0.591 18.460 19.000 0.084 0.000 0.822 74 A HN 0.641 nan 8.150 nan 0.000 0.444 75 E N -0.400 119.820 120.200 0.033 0.000 2.160 75 E HA -0.128 4.366 4.350 0.240 0.000 0.195 75 E C 2.220 178.799 176.600 -0.035 0.000 0.991 75 E CA 0.952 57.350 56.400 -0.003 0.000 0.810 75 E CB -0.279 29.418 29.700 -0.005 0.000 0.742 75 E HN 0.654 nan 8.360 nan 0.000 0.466 76 A N 0.073 122.865 122.820 -0.047 0.000 1.930 76 A HA -0.147 4.316 4.320 0.240 0.000 0.217 76 A C 1.582 178.964 177.584 -0.338 0.000 1.175 76 A CA 1.141 53.062 52.037 -0.194 0.000 0.627 76 A CB -0.396 18.454 19.000 -0.250 0.000 0.815 76 A HN 0.275 nan 8.150 nan 0.000 0.443 77 Y N -1.414 118.844 120.300 -0.070 0.000 2.479 77 Y HA 0.127 4.820 4.550 0.238 0.000 0.283 77 Y C 1.044 176.821 175.900 -0.205 0.000 1.109 77 Y CA 0.451 58.452 58.100 -0.166 0.000 1.239 77 Y CB 0.006 38.255 38.460 -0.353 0.000 1.108 77 Y HN 0.494 nan 8.280 nan 0.000 0.548 78 N N 1.496 120.160 118.700 -0.060 0.000 2.705 78 N HA -0.174 4.710 4.740 0.240 0.000 0.255 78 N C -0.353 175.090 175.510 -0.112 0.000 1.008 78 N CA 0.032 53.035 53.050 -0.077 0.000 0.742 78 N CB -0.646 37.807 38.487 -0.057 0.000 0.906 78 N HN 0.176 nan 8.380 nan 0.000 0.541 79 V N -1.193 118.598 119.914 -0.206 0.000 2.999 79 V HA 0.052 4.316 4.120 0.240 0.000 0.307 79 V C 1.192 177.217 176.094 -0.115 0.000 1.084 79 V CA 0.455 62.623 62.300 -0.220 0.000 1.155 79 V CB 1.321 32.906 31.823 -0.397 0.000 0.975 79 V HN 0.321 nan 8.190 nan 0.000 0.490 80 E N 2.453 122.607 120.200 -0.077 0.000 2.474 80 E HA 0.506 5.000 4.350 0.240 0.000 0.195 80 E C 0.436 177.021 176.600 -0.025 0.000 1.039 80 E CA 0.600 56.976 56.400 -0.040 0.000 0.881 80 E CB 0.920 30.607 29.700 -0.023 0.000 0.970 80 E HN 1.005 nan 8.360 nan 0.000 0.486 81 A N 0.857 123.660 122.820 -0.030 0.000 2.606 81 A HA 0.658 5.122 4.320 0.240 0.000 0.293 81 A C -1.250 176.326 177.584 -0.013 0.000 1.082 81 A CA -0.748 51.284 52.037 -0.007 0.000 0.685 81 A CB 1.239 20.250 19.000 0.019 0.000 1.284 81 A HN 0.035 nan 8.150 nan 0.000 0.408 82 M N 3.050 122.653 119.600 0.006 0.000 2.181 82 M HA 0.400 5.024 4.480 0.240 0.000 0.323 82 M C -2.398 173.919 176.300 0.028 0.000 1.004 82 M CA -1.567 53.737 55.300 0.006 0.000 0.941 82 M CB 1.836 34.448 32.600 0.020 0.000 1.579 82 M HN 0.582 nan 8.290 nan 0.000 0.427 83 P HA 0.420 nan 4.420 nan 0.000 0.278 83 P C -0.904 176.375 177.300 -0.035 0.000 1.266 83 P CA -0.306 62.761 63.100 -0.054 0.000 0.807 83 P CB 1.193 32.843 31.700 -0.083 0.000 1.094 84 T N 0.593 115.050 114.554 -0.162 0.000 2.916 84 T HA 0.526 5.020 4.350 0.240 0.000 0.298 84 T C -0.937 173.608 174.700 -0.258 0.000 1.031 84 T CA -0.090 61.968 62.100 -0.069 0.000 0.993 84 T CB 0.481 69.299 68.868 -0.083 0.000 1.045 84 T HN 0.127 nan 8.240 nan 0.000 0.454 85 F N 2.721 122.706 119.950 0.059 0.000 2.426 85 F HA 0.584 5.260 4.527 0.248 0.000 0.348 85 F C 0.018 175.824 175.800 0.011 0.000 1.124 85 F CA -1.000 56.987 58.000 -0.022 0.000 1.008 85 F CB 1.041 40.013 39.000 -0.046 0.000 1.139 85 F HN 0.135 nan 8.300 nan 0.000 0.452 86 L N 3.829 125.083 121.223 0.052 0.000 2.325 86 L HA 0.531 5.015 4.340 0.240 0.000 0.278 86 L C -1.084 175.699 176.870 -0.146 0.000 1.023 86 L CA -0.801 54.091 54.840 0.087 0.000 0.811 86 L CB 1.575 43.714 42.059 0.132 0.000 1.249 86 L HN 0.430 nan 8.230 nan 0.000 0.431 87 F N 3.542 123.546 119.950 0.090 0.000 2.426 87 F HA 0.514 5.187 4.527 0.243 0.000 0.348 87 F C 0.061 175.883 175.800 0.037 0.000 1.124 87 F CA -0.638 57.384 58.000 0.037 0.000 1.008 87 F CB 1.403 40.409 39.000 0.009 0.000 1.139 87 F HN 0.090 nan 8.300 nan 0.000 0.452 88 I N 3.142 123.789 120.570 0.128 0.000 2.465 88 I HA 0.463 4.776 4.170 0.240 0.000 0.291 88 I C -0.648 175.508 176.117 0.066 0.000 1.014 88 I CA -0.977 60.383 61.300 0.100 0.000 1.093 88 I CB 1.851 39.896 38.000 0.076 0.000 1.267 88 I HN 0.513 nan 8.210 nan 0.000 0.431 89 K N 3.754 124.191 120.400 0.063 0.000 2.513 89 K HA 0.312 4.776 4.320 0.240 0.000 0.251 89 K C -0.590 176.029 176.600 0.032 0.000 0.939 89 K CA -0.308 56.001 56.287 0.037 0.000 0.793 89 K CB 1.073 33.593 32.500 0.033 0.000 1.241 89 K HN 0.539 nan 8.250 nan 0.000 0.431 90 D N 3.463 123.874 120.400 0.020 0.000 2.686 90 D HA -0.197 4.587 4.640 0.240 0.000 0.235 90 D C 0.678 176.992 176.300 0.024 0.000 1.160 90 D CA 2.390 56.400 54.000 0.017 0.000 0.645 90 D CB -0.997 39.811 40.800 0.014 0.000 1.039 90 D HN 0.975 nan 8.370 nan 0.000 0.423 91 G N -0.043 108.775 108.800 0.030 0.000 2.212 91 G HA2 -0.327 3.776 3.960 0.240 0.000 0.266 91 G HA3 -0.327 3.776 3.960 0.240 0.000 0.266 91 G C 0.052 174.990 174.900 0.064 0.000 0.978 91 G CA 0.783 45.908 45.100 0.042 0.000 0.632 91 G HN 0.910 nan 8.290 nan 0.000 0.537 92 E N -0.141 120.098 120.200 0.065 0.000 2.238 92 E HA 0.637 5.131 4.350 0.240 0.000 0.267 92 E C -0.059 176.601 176.600 0.100 0.000 0.887 92 E CA -1.164 55.283 56.400 0.078 0.000 0.769 92 E CB 1.494 31.227 29.700 0.054 0.000 1.187 92 E HN 0.226 nan 8.360 nan 0.000 0.416 93 K N 2.605 123.081 120.400 0.127 0.000 2.412 93 K HA 0.037 4.501 4.320 0.240 0.000 0.284 93 K C 0.523 177.192 176.600 0.115 0.000 1.046 93 K CA 0.160 56.537 56.287 0.149 0.000 0.999 93 K CB 0.708 33.313 32.500 0.174 0.000 0.941 93 K HN 0.595 nan 8.250 nan 0.000 0.474 94 V N -0.372 119.618 119.914 0.127 0.000 3.635 94 V HA 0.316 4.580 4.120 0.240 0.000 0.266 94 V C 0.242 176.376 176.094 0.068 0.000 1.316 94 V CA 0.123 62.472 62.300 0.083 0.000 1.060 94 V CB 0.234 32.092 31.823 0.057 0.000 0.820 94 V HN 0.773 nan 8.190 nan 0.000 0.447 95 D N -0.398 120.086 120.400 0.140 0.000 2.692 95 D HA 0.616 5.400 4.640 0.240 0.000 0.290 95 D C -1.369 175.111 176.300 0.299 0.000 1.281 95 D CA 0.719 54.771 54.000 0.088 0.000 0.804 95 D CB 2.407 43.094 40.800 -0.189 0.000 1.331 95 D HN 0.503 nan 8.370 nan 0.000 0.432 96 S N -0.813 115.037 115.700 0.250 0.000 2.565 96 S HA 0.728 5.342 4.470 0.240 0.000 0.269 96 S C -1.711 173.078 174.600 0.316 0.000 1.153 96 S CA -0.657 57.771 58.200 0.380 0.000 0.835 96 S CB 1.517 64.847 63.200 0.218 0.000 1.122 96 S HN 0.214 nan 8.310 nan 0.000 0.462 97 V N 1.672 121.837 119.914 0.419 0.000 2.531 97 V HA 0.522 4.786 4.120 0.240 0.000 0.301 97 V C -0.576 175.698 176.094 0.301 0.000 1.034 97 V CA -0.726 61.768 62.300 0.323 0.000 0.865 97 V CB 1.805 33.841 31.823 0.355 0.000 0.995 97 V HN 0.867 nan 8.190 nan 0.000 0.424 98 V N 4.688 124.718 119.914 0.194 0.000 2.432 98 V HA 0.817 5.081 4.120 0.240 0.000 0.271 98 V C 0.867 177.064 176.094 0.172 0.000 1.046 98 V CA 0.860 63.253 62.300 0.155 0.000 0.945 98 V CB 0.435 32.314 31.823 0.094 0.000 0.992 98 V HN 1.395 nan 8.190 nan 0.000 0.471 99 G N 4.199 113.117 108.800 0.197 0.000 2.757 99 G HA2 0.080 4.184 3.960 0.240 0.000 0.638 99 G HA3 0.080 4.184 3.960 0.240 0.000 0.638 99 G C 0.268 175.337 174.900 0.282 0.000 1.344 99 G CA -0.483 44.732 45.100 0.192 0.000 0.855 99 G HN 1.414 nan 8.290 nan 0.000 0.537 100 G N -0.003 108.926 108.800 0.215 0.000 3.717 100 G HA2 0.494 4.598 3.960 0.240 0.000 0.258 100 G HA3 0.494 4.598 3.960 0.240 0.000 0.258 100 G C 0.504 175.448 174.900 0.073 0.000 1.088 100 G CA -0.285 44.921 45.100 0.176 0.000 1.737 100 G HN 0.648 nan 8.290 nan 0.000 0.648 101 R N 1.167 121.701 120.500 0.056 0.000 2.419 101 R HA 0.135 4.619 4.340 0.240 0.000 0.305 101 R C 1.625 177.958 176.300 0.054 0.000 1.242 101 R CA -0.307 55.827 56.100 0.056 0.000 1.105 101 R CB 0.762 31.102 30.300 0.066 0.000 1.116 101 R HN 0.566 nan 8.270 nan 0.000 0.523 102 K N 1.706 122.154 120.400 0.080 0.000 2.148 102 K HA -0.157 4.307 4.320 0.240 0.000 0.204 102 K C 0.292 177.042 176.600 0.250 0.000 1.050 102 K CA 1.324 57.715 56.287 0.174 0.000 0.942 102 K CB 0.224 32.813 32.500 0.149 0.000 0.724 102 K HN 0.283 nan 8.250 nan 0.000 0.446 103 D N 1.699 122.186 120.400 0.145 0.000 2.117 103 D HA -0.128 4.655 4.640 0.240 0.000 0.198 103 D C 1.508 177.874 176.300 0.110 0.000 0.982 103 D CA 1.145 55.216 54.000 0.117 0.000 0.828 103 D CB -0.335 40.501 40.800 0.060 0.000 0.967 103 D HN 0.272 nan 8.370 nan 0.000 0.464 104 D N 0.600 121.047 120.400 0.079 0.000 2.123 104 D HA -0.102 4.681 4.640 0.240 0.000 0.196 104 D C 2.287 178.613 176.300 0.044 0.000 0.992 104 D CA 0.442 54.468 54.000 0.042 0.000 0.833 104 D CB -0.285 40.537 40.800 0.037 0.000 0.954 104 D HN 0.281 nan 8.370 nan 0.000 0.455 105 I N 0.311 120.951 120.570 0.116 0.000 2.179 105 I HA -0.270 4.044 4.170 0.240 0.000 0.242 105 I C 2.521 178.718 176.117 0.134 0.000 1.088 105 I CA 1.093 62.522 61.300 0.215 0.000 1.357 105 I CB -0.369 37.739 38.000 0.180 0.000 1.051 105 I HN 0.171 nan 8.210 nan 0.000 0.409 106 H N 1.065 120.110 119.070 -0.042 0.000 2.319 106 H HA -0.172 4.527 4.556 0.239 0.000 0.299 106 H C 2.209 177.427 175.328 -0.183 0.000 1.092 106 H CA 2.284 58.167 56.048 -0.275 0.000 1.302 106 H CB -0.011 29.586 29.762 -0.276 0.000 1.373 106 H HN 0.230 nan 8.280 nan 0.000 0.497 107 T N 1.050 115.614 114.554 0.016 0.000 2.684 107 T HA -0.139 4.355 4.350 0.240 0.000 0.267 107 T C 2.109 176.692 174.700 -0.195 0.000 1.036 107 T CA 1.759 63.826 62.100 -0.055 0.000 1.148 107 T CB -0.044 68.813 68.868 -0.019 0.000 0.863 107 T HN 0.386 nan 8.240 nan 0.000 0.436 108 K N 0.372 120.614 120.400 -0.263 0.000 2.057 108 K HA 0.045 4.509 4.320 0.240 0.000 0.206 108 K C 2.223 178.583 176.600 -0.401 0.000 1.050 108 K CA 1.035 57.046 56.287 -0.460 0.000 0.935 108 K CB -0.328 31.617 32.500 -0.926 0.000 0.715 108 K HN 0.311 nan 8.250 nan 0.000 0.439 109 I N 0.607 121.001 120.570 -0.292 0.000 2.118 109 I HA -0.345 3.969 4.170 0.240 0.000 0.241 109 I C 2.216 178.028 176.117 -0.508 0.000 1.070 109 I CA 1.275 62.346 61.300 -0.382 0.000 1.327 109 I CB -0.438 37.178 38.000 -0.641 0.000 1.034 109 I HN -0.049 nan 8.210 nan 0.000 0.405 110 V N 0.962 120.552 119.914 -0.541 0.000 2.255 110 V HA -0.345 3.918 4.120 0.240 0.000 0.247 110 V C 2.706 178.673 176.094 -0.211 0.000 1.051 110 V CA 2.201 64.289 62.300 -0.353 0.000 1.018 110 V CB -1.082 30.599 31.823 -0.237 0.000 0.641 110 V HN 0.540 nan 8.190 nan 0.000 0.445 111 A N -0.571 122.131 122.820 -0.196 0.000 1.902 111 A HA -0.138 4.326 4.320 0.240 0.000 0.217 111 A C 2.148 179.652 177.584 -0.132 0.000 1.181 111 A CA 1.866 53.817 52.037 -0.144 0.000 0.623 111 A CB -0.471 18.438 19.000 -0.151 0.000 0.818 111 A HN 0.533 nan 8.150 nan 0.000 0.443 112 L N -1.452 119.674 121.223 -0.160 0.000 2.375 112 L HA 0.055 4.539 4.340 0.240 0.000 0.215 112 L C 2.550 179.369 176.870 -0.084 0.000 1.108 112 L CA 0.369 55.142 54.840 -0.112 0.000 0.830 112 L CB -0.285 41.712 42.059 -0.103 0.000 0.959 112 L HN 0.362 nan 8.230 nan 0.000 0.457 113 M N -0.669 118.863 119.600 -0.114 0.000 2.319 113 M HA 0.084 4.708 4.480 0.240 0.000 0.265 113 M C 0.937 177.207 176.300 -0.050 0.000 1.068 113 M CA 0.926 56.178 55.300 -0.080 0.000 1.118 113 M CB -0.036 32.503 32.600 -0.103 0.000 1.395 113 M HN 0.328 nan 8.290 nan 0.000 0.435 114 G N 0.000 108.767 108.800 -0.054 0.000 5.446 114 G HA2 0.000 4.104 3.960 0.240 0.000 0.244 114 G HA3 0.000 4.104 3.960 0.240 0.000 0.244 114 G CA 0.000 nan 45.100 nan 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925