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 3mxh_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDI 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.975 176.300 -0.542 0.000 0.893 7 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 7 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 8 P HA 0.061 nan 4.420 nan 0.000 0.268 8 P C -0.992 175.870 177.300 -0.729 0.000 1.208 8 P CA 0.421 62.693 63.100 -1.380 0.000 0.777 8 P CB 0.417 31.712 31.700 -0.676 0.000 0.875 9 N N 0.042 118.425 118.700 -0.527 0.000 2.710 9 N HA 0.083 4.823 4.740 -0.000 0.000 0.257 9 N C 0.666 176.207 175.510 0.052 0.000 1.327 9 N CA -0.421 52.580 53.050 -0.082 0.000 0.861 9 N CB 0.859 39.401 38.487 0.091 0.000 1.532 9 N HN 0.394 nan 8.380 nan 0.000 0.499 10 H N 0.298 119.431 119.070 0.105 0.000 2.357 10 H HA 0.000 4.556 4.556 -0.000 0.000 0.301 10 H C 0.082 175.550 175.328 0.232 0.000 1.082 10 H CA 1.258 57.398 56.048 0.154 0.000 1.342 10 H CB 0.364 30.191 29.762 0.108 0.000 1.389 10 H HN 0.362 nan 8.280 nan 0.000 0.511 11 T N 3.017 117.764 114.554 0.321 0.000 2.806 11 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 11 T C 0.615 175.479 174.700 0.272 0.000 0.966 11 T CA -0.547 61.713 62.100 0.267 0.000 1.060 11 T CB 1.170 70.187 68.868 0.249 0.000 0.927 11 T HN 0.173 nan 8.240 nan 0.000 0.485 12 I N 0.614 121.293 120.570 0.183 0.000 2.437 12 I HA 0.604 4.774 4.170 -0.000 0.000 0.298 12 I C -0.817 175.291 176.117 -0.015 0.000 0.984 12 I CA -1.264 60.074 61.300 0.063 0.000 1.214 12 I CB 0.913 38.884 38.000 -0.048 0.000 1.365 12 I HN 0.518 nan 8.210 nan 0.000 0.469 13 Y N 6.618 126.801 120.300 -0.195 0.000 2.369 13 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 13 Y C -0.791 174.913 175.900 -0.325 0.000 0.961 13 Y CA -0.793 57.074 58.100 -0.388 0.000 1.186 13 Y CB 0.889 39.152 38.460 -0.328 0.000 1.139 13 Y HN 0.532 nan 8.280 nan 0.000 0.494 14 I N 6.374 126.460 120.570 -0.806 0.000 2.353 14 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 14 I C -0.390 175.299 176.117 -0.713 0.000 0.992 14 I CA -0.431 60.525 61.300 -0.574 0.000 1.268 14 I CB 1.266 39.039 38.000 -0.378 0.000 1.387 14 I HN 0.655 nan 8.210 nan 0.000 0.478 15 N N 3.358 121.808 118.700 -0.416 0.000 2.453 15 N HA 0.346 5.086 4.740 -0.000 0.000 0.290 15 N C -0.097 175.349 175.510 -0.107 0.000 1.250 15 N CA -0.519 52.355 53.050 -0.293 0.000 0.815 15 N CB 1.129 39.535 38.487 -0.135 0.000 1.381 15 N HN 0.499 nan 8.380 nan 0.000 0.510 16 N N -0.195 118.475 118.700 -0.049 0.000 2.740 16 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 16 N C -1.478 174.055 175.510 0.040 0.000 1.062 16 N CA 0.496 53.549 53.050 0.006 0.000 0.704 16 N CB -1.254 37.245 38.487 0.019 0.000 0.968 16 N HN 0.447 nan 8.380 nan 0.000 0.547 17 L N -0.012 121.232 121.223 0.034 0.000 2.399 17 L HA 0.278 4.618 4.340 -0.000 0.000 0.266 17 L C 1.141 178.059 176.870 0.079 0.000 1.114 17 L CA -0.803 54.101 54.840 0.108 0.000 0.804 17 L CB 0.514 42.638 42.059 0.108 0.000 1.146 17 L HN 0.259 nan 8.230 nan 0.000 0.451 18 N N 1.734 120.494 118.700 0.101 0.000 2.434 18 N HA -0.073 4.667 4.740 -0.000 0.000 0.268 18 N C 0.482 175.968 175.510 -0.040 0.000 1.256 18 N CA 0.472 53.530 53.050 0.013 0.000 0.914 18 N CB 0.693 39.163 38.487 -0.027 0.000 1.088 18 N HN 0.569 nan 8.380 nan 0.000 0.478 19 E N 2.467 122.649 120.200 -0.030 0.000 2.502 19 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 19 E C 0.702 177.268 176.600 -0.057 0.000 1.062 19 E CA 0.539 56.920 56.400 -0.032 0.000 0.867 19 E CB 0.357 30.049 29.700 -0.012 0.000 0.888 19 E HN 0.559 nan 8.360 nan 0.000 0.510 20 K N 0.315 120.662 120.400 -0.088 0.000 2.379 20 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 20 K C 0.202 176.713 176.600 -0.148 0.000 1.031 20 K CA 0.058 56.286 56.287 -0.098 0.000 1.037 20 K CB 0.553 33.002 32.500 -0.085 0.000 0.824 20 K HN 0.011 nan 8.250 nan 0.000 0.516 21 I N 2.667 123.100 120.570 -0.228 0.000 2.416 21 I HA 0.054 4.224 4.170 -0.000 0.000 0.288 21 I C 0.418 176.447 176.117 -0.147 0.000 1.051 21 I CA -0.271 60.851 61.300 -0.297 0.000 1.375 21 I CB 0.439 38.095 38.000 -0.573 0.000 1.407 21 I HN -0.011 nan 8.210 nan 0.000 0.516 22 K N 4.739 125.077 120.400 -0.103 0.000 2.397 22 K HA -0.031 4.289 4.320 -0.000 0.000 0.265 22 K C 1.263 177.852 176.600 -0.019 0.000 0.982 22 K CA -0.164 56.095 56.287 -0.046 0.000 0.931 22 K CB 1.062 33.544 32.500 -0.030 0.000 0.943 22 K HN 0.470 nan 8.250 nan 0.000 0.501 23 K N 1.659 122.060 120.400 0.001 0.000 2.074 23 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 23 K C 0.723 177.345 176.600 0.037 0.000 1.048 23 K CA 1.920 58.220 56.287 0.022 0.000 0.926 23 K CB 0.133 32.647 32.500 0.022 0.000 0.713 23 K HN 0.506 nan 8.250 nan 0.000 0.444 24 D N -0.144 120.274 120.400 0.029 0.000 2.289 24 D HA -0.096 4.544 4.640 -0.000 0.000 0.207 24 D C 1.651 177.983 176.300 0.054 0.000 0.966 24 D CA 0.640 54.662 54.000 0.037 0.000 0.868 24 D CB 0.216 41.030 40.800 0.023 0.000 0.943 24 D HN 0.415 nan 8.370 nan 0.000 0.514 25 E N 0.338 120.567 120.200 0.049 0.000 2.107 25 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 25 E C 2.079 178.760 176.600 0.136 0.000 0.982 25 E CA 0.188 56.633 56.400 0.075 0.000 0.809 25 E CB 0.142 29.865 29.700 0.038 0.000 0.756 25 E HN 0.024 nan 8.360 nan 0.000 0.459 26 L N 1.460 122.753 121.223 0.116 0.000 2.056 26 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 26 L C 2.093 179.105 176.870 0.238 0.000 1.078 26 L CA 1.731 56.696 54.840 0.207 0.000 0.749 26 L CB -0.214 41.929 42.059 0.140 0.000 0.901 26 L HN -0.044 nan 8.230 nan 0.000 0.433 27 K N -0.458 120.038 120.400 0.161 0.000 2.001 27 K HA -0.281 4.039 4.320 -0.000 0.000 0.214 27 K C 2.268 178.990 176.600 0.203 0.000 1.050 27 K CA 2.105 58.488 56.287 0.160 0.000 0.934 27 K CB -0.247 32.315 32.500 0.105 0.000 0.718 27 K HN 0.248 nan 8.250 nan 0.000 0.443 28 K N 0.477 120.975 120.400 0.164 0.000 2.057 28 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 28 K C 2.149 178.889 176.600 0.233 0.000 1.049 28 K CA 1.643 58.026 56.287 0.160 0.000 0.931 28 K CB 0.029 32.592 32.500 0.104 0.000 0.714 28 K HN -0.010 nan 8.250 nan 0.000 0.440 29 S N 1.044 116.916 115.700 0.287 0.000 2.383 29 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 29 S C 1.804 176.661 174.600 0.428 0.000 1.026 29 S CA 0.969 59.400 58.200 0.385 0.000 0.981 29 S CB -0.112 63.407 63.200 0.531 0.000 0.818 29 S HN 0.251 nan 8.310 nan 0.000 0.472 30 L N -0.049 121.415 121.223 0.402 0.000 2.109 30 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 30 L C 2.349 179.420 176.870 0.334 0.000 1.086 30 L CA 1.218 56.266 54.840 0.346 0.000 0.760 30 L CB -0.430 41.772 42.059 0.238 0.000 0.910 30 L HN 0.344 nan 8.230 nan 0.000 0.437 31 H N -0.439 118.745 119.070 0.190 0.000 2.389 31 H HA -0.066 4.491 4.556 0.000 0.000 0.299 31 H C 2.161 177.571 175.328 0.137 0.000 1.081 31 H CA 1.314 57.446 56.048 0.140 0.000 1.345 31 H CB 0.269 30.085 29.762 0.091 0.000 1.393 31 H HN 0.305 nan 8.280 nan 0.000 0.520 32 A N 0.095 123.071 122.820 0.261 0.000 2.067 32 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 32 A C 1.984 179.616 177.584 0.080 0.000 1.156 32 A CA 0.755 52.889 52.037 0.161 0.000 0.683 32 A CB -0.099 18.984 19.000 0.138 0.000 0.808 32 A HN 0.348 nan 8.150 nan 0.000 0.455 33 I N -1.777 118.837 120.570 0.073 0.000 2.296 33 I HA -0.008 4.162 4.170 -0.000 0.000 0.242 33 I C 1.745 177.764 176.117 -0.163 0.000 1.087 33 I CA 1.204 62.436 61.300 -0.114 0.000 1.393 33 I CB -1.327 36.529 38.000 -0.239 0.000 1.093 33 I HN 0.314 nan 8.210 nan 0.000 0.421 34 F N 1.482 121.482 119.950 0.084 0.000 2.780 34 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 34 F C 2.616 178.576 175.800 0.267 0.000 1.146 34 F CA 0.573 58.745 58.000 0.287 0.000 1.428 34 F CB -0.501 38.641 39.000 0.236 0.000 1.115 34 F HN 0.064 nan 8.300 nan 0.000 0.583 35 S N 0.835 116.654 115.700 0.199 0.000 2.447 35 S HA -0.220 4.250 4.470 -0.000 0.000 0.233 35 S C 1.970 176.628 174.600 0.096 0.000 1.006 35 S CA 0.874 59.148 58.200 0.123 0.000 0.957 35 S CB -0.639 62.608 63.200 0.077 0.000 0.773 35 S HN 0.587 nan 8.310 nan 0.000 0.507 36 R N -0.110 120.368 120.500 -0.037 0.000 2.193 36 R HA 0.160 4.500 4.340 -0.000 0.000 0.213 36 R C 1.408 177.609 176.300 -0.165 0.000 1.055 36 R CA 0.903 56.903 56.100 -0.167 0.000 0.995 36 R CB -0.785 29.313 30.300 -0.335 0.000 0.893 36 R HN 0.391 nan 8.270 nan 0.000 0.459 37 F N 1.170 121.160 119.950 0.066 0.000 2.206 37 F HA 0.224 4.751 4.527 -0.000 0.000 0.298 37 F C 1.556 177.362 175.800 0.009 0.000 1.090 37 F CA 1.333 59.332 58.000 -0.002 0.000 1.323 37 F CB -0.081 38.877 39.000 -0.070 0.000 1.028 37 F HN 0.351 nan 8.300 nan 0.000 0.492 38 G N -1.576 107.423 108.800 0.332 0.000 2.348 38 G HA2 0.212 4.172 3.960 -0.000 0.000 0.296 38 G HA3 0.212 4.172 3.960 -0.000 0.000 0.296 38 G C -1.598 173.491 174.900 0.314 0.000 1.258 38 G CA -0.941 44.325 45.100 0.277 0.000 0.868 38 G HN -0.240 nan 8.290 nan 0.000 0.488 39 Q N 0.394 120.353 119.800 0.264 0.000 2.293 39 Q HA 0.345 4.685 4.340 -0.000 0.000 0.263 39 Q C -0.156 175.940 176.000 0.159 0.000 1.002 39 Q CA 0.260 56.172 55.803 0.181 0.000 0.910 39 Q CB 1.639 30.459 28.738 0.136 0.000 1.185 39 Q HN 0.414 nan 8.270 nan 0.000 0.401 40 I N 3.934 124.512 120.570 0.014 0.000 2.315 40 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 40 I C 1.325 177.393 176.117 -0.081 0.000 1.006 40 I CA -0.195 60.989 61.300 -0.192 0.000 1.265 40 I CB 0.896 38.643 38.000 -0.422 0.000 1.387 40 I HN 0.515 nan 8.210 nan 0.000 0.475 41 L N 4.346 125.520 121.223 -0.082 0.000 2.068 41 L HA 0.092 4.432 4.340 -0.000 0.000 0.204 41 L C 0.348 177.214 176.870 -0.007 0.000 1.076 41 L CA 1.203 56.030 54.840 -0.021 0.000 0.753 41 L CB -0.056 41.992 42.059 -0.019 0.000 0.910 41 L HN 0.639 nan 8.230 nan 0.000 0.439 42 D N -2.103 118.270 120.400 -0.044 0.000 2.683 42 D HA 0.398 5.038 4.640 -0.000 0.000 0.246 42 D C -1.410 174.869 176.300 -0.035 0.000 1.238 42 D CA -0.452 53.548 54.000 -0.001 0.000 0.759 42 D CB 1.688 42.490 40.800 0.004 0.000 1.349 42 D HN -0.146 nan 8.370 nan 0.000 0.426 43 I N 2.037 122.622 120.570 0.024 0.000 2.389 43 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 43 I C -0.581 175.571 176.117 0.059 0.000 0.999 43 I CA -0.880 60.430 61.300 0.018 0.000 1.129 43 I CB 1.563 39.592 38.000 0.048 0.000 1.288 43 I HN 0.184 nan 8.210 nan 0.000 0.444 44 L N 7.720 129.001 121.223 0.098 0.000 2.262 44 L HA 0.542 4.882 4.340 -0.000 0.000 0.288 44 L C -0.452 176.523 176.870 0.175 0.000 1.035 44 L CA -0.404 54.515 54.840 0.132 0.000 0.820 44 L CB 1.268 43.406 42.059 0.132 0.000 1.204 44 L HN 0.285 nan 8.230 nan 0.000 0.424 45 V N 2.971 122.954 119.914 0.115 0.000 2.668 45 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 45 V C -0.222 175.919 176.094 0.079 0.000 1.071 45 V CA -0.486 61.874 62.300 0.100 0.000 0.894 45 V CB 2.345 34.215 31.823 0.077 0.000 1.008 45 V HN 0.894 nan 8.190 nan 0.000 0.425 46 S N 4.251 120.000 115.700 0.082 0.000 2.627 46 S HA 0.683 5.153 4.470 -0.000 0.000 0.283 46 S C -0.358 174.273 174.600 0.051 0.000 1.127 46 S CA -1.041 57.194 58.200 0.058 0.000 0.863 46 S CB 2.485 65.719 63.200 0.055 0.000 1.121 46 S HN 0.613 nan 8.310 nan 0.000 0.479 47 R N 0.979 121.500 120.500 0.035 0.000 2.633 47 R HA 0.285 4.625 4.340 -0.000 0.000 0.348 47 R C 0.364 176.679 176.300 0.025 0.000 1.100 47 R CA -0.096 56.020 56.100 0.026 0.000 1.068 47 R CB 0.523 30.831 30.300 0.013 0.000 1.351 47 R HN 0.810 nan 8.270 nan 0.000 0.575 48 S N -0.104 115.615 115.700 0.032 0.000 2.600 48 S HA 0.036 4.506 4.470 -0.000 0.000 0.265 48 S C 1.309 175.929 174.600 0.034 0.000 1.325 48 S CA -0.724 57.494 58.200 0.030 0.000 1.002 48 S CB 1.102 64.321 63.200 0.032 0.000 0.921 48 S HN 0.216 nan 8.310 nan 0.000 0.554 49 L N 1.190 122.430 121.223 0.029 0.000 2.021 49 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 49 L C 2.492 179.386 176.870 0.041 0.000 1.074 49 L CA 2.285 57.143 54.840 0.030 0.000 0.760 49 L CB -0.744 41.330 42.059 0.024 0.000 0.889 49 L HN 0.953 nan 8.230 nan 0.000 0.433 50 K N -1.793 118.636 120.400 0.047 0.000 2.365 50 K HA -0.069 4.251 4.320 -0.000 0.000 0.199 50 K C 1.225 177.879 176.600 0.090 0.000 1.045 50 K CA 0.891 57.216 56.287 0.063 0.000 0.962 50 K CB 0.128 32.663 32.500 0.058 0.000 0.759 50 K HN 0.318 nan 8.250 nan 0.000 0.469 51 M N 0.582 120.233 119.600 0.086 0.000 2.313 51 M HA 0.168 4.648 4.480 -0.000 0.000 0.273 51 M C -0.166 176.183 176.300 0.082 0.000 1.049 51 M CA -0.015 55.354 55.300 0.114 0.000 1.004 51 M CB 0.285 32.956 32.600 0.120 0.000 1.461 51 M HN -0.089 nan 8.290 nan 0.000 0.514 52 R N 0.443 120.976 120.500 0.056 0.000 2.640 52 R HA 0.251 4.591 4.340 -0.000 0.000 0.270 52 R C 1.291 177.605 176.300 0.024 0.000 1.024 52 R CA 1.189 57.310 56.100 0.034 0.000 1.085 52 R CB -0.023 30.292 30.300 0.026 0.000 0.963 52 R HN 0.546 nan 8.270 nan 0.000 0.426 53 G N 1.420 110.226 108.800 0.009 0.000 2.168 53 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 53 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 53 G C -0.138 174.726 174.900 -0.061 0.000 0.977 53 G CA 0.319 45.415 45.100 -0.007 0.000 0.659 53 G HN 0.560 nan 8.290 nan 0.000 0.533 54 Q N -0.677 119.078 119.800 -0.075 0.000 2.387 54 Q HA 0.794 5.134 4.340 -0.000 0.000 0.273 54 Q C -0.208 175.672 176.000 -0.200 0.000 1.089 54 Q CA -0.157 55.512 55.803 -0.223 0.000 0.824 54 Q CB 2.384 31.049 28.738 -0.122 0.000 1.367 54 Q HN 0.989 nan 8.270 nan 0.000 0.443 55 A N 1.476 124.044 122.820 -0.419 0.000 2.520 55 A HA 0.759 5.079 4.320 -0.000 0.000 0.298 55 A C -1.823 175.487 177.584 -0.458 0.000 1.051 55 A CA -0.552 51.327 52.037 -0.262 0.000 0.690 55 A CB 0.963 19.856 19.000 -0.179 0.000 1.281 55 A HN 0.585 nan 8.150 nan 0.000 0.402 56 F N 1.589 121.485 119.950 -0.090 0.000 2.403 56 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 56 F C 0.006 175.716 175.800 -0.150 0.000 1.119 56 F CA -0.607 57.355 58.000 -0.064 0.000 1.007 56 F CB 2.179 41.190 39.000 0.019 0.000 1.194 56 F HN 0.270 nan 8.300 nan 0.000 0.443 57 V N 5.542 125.379 119.914 -0.129 0.000 2.350 57 V HA 0.377 4.497 4.120 -0.000 0.000 0.276 57 V C 0.118 176.029 176.094 -0.306 0.000 1.028 57 V CA -0.657 61.442 62.300 -0.335 0.000 0.860 57 V CB 1.311 32.728 31.823 -0.677 0.000 0.990 57 V HN 0.505 nan 8.190 nan 0.000 0.453 58 I N 5.752 126.146 120.570 -0.293 0.000 2.312 58 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 58 I C -0.484 175.471 176.117 -0.270 0.000 1.008 58 I CA -0.059 61.152 61.300 -0.147 0.000 1.226 58 I CB 0.723 38.698 38.000 -0.042 0.000 1.371 58 I HN 0.370 nan 8.210 nan 0.000 0.468 59 F N 4.772 124.767 119.950 0.076 0.000 2.399 59 F HA 0.349 4.876 4.527 0.001 0.000 0.328 59 F C 1.494 177.393 175.800 0.164 0.000 1.084 59 F CA -0.567 57.490 58.000 0.096 0.000 1.053 59 F CB 1.178 40.230 39.000 0.087 0.000 1.209 59 F HN 0.396 nan 8.300 nan 0.000 0.502 60 K N 0.069 120.669 120.400 0.332 0.000 2.217 60 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 60 K C -0.301 176.510 176.600 0.351 0.000 1.051 60 K CA 1.151 57.582 56.287 0.239 0.000 0.952 60 K CB 0.220 32.813 32.500 0.155 0.000 0.736 60 K HN 0.659 nan 8.250 nan 0.000 0.453 61 E N -1.027 119.380 120.200 0.344 0.000 2.317 61 E HA 0.098 4.448 4.350 -0.000 0.000 0.270 61 E C 0.306 176.901 176.600 -0.008 0.000 0.885 61 E CA -0.512 56.012 56.400 0.207 0.000 0.760 61 E CB 2.340 32.107 29.700 0.112 0.000 1.227 61 E HN -0.229 nan 8.360 nan 0.000 0.434 62 V N 1.508 121.249 119.914 -0.288 0.000 2.427 62 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 62 V C 2.179 178.172 176.094 -0.167 0.000 1.051 62 V CA 2.405 64.516 62.300 -0.316 0.000 1.048 62 V CB -0.570 31.011 31.823 -0.404 0.000 0.666 62 V HN 0.821 nan 8.190 nan 0.000 0.456 63 S N 1.311 116.937 115.700 -0.123 0.000 2.383 63 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 63 S C 2.082 176.604 174.600 -0.130 0.000 1.030 63 S CA 1.769 59.912 58.200 -0.095 0.000 1.002 63 S CB -0.746 62.422 63.200 -0.054 0.000 0.829 63 S HN 0.736 nan 8.310 nan 0.000 0.467 64 S N 2.268 117.869 115.700 -0.165 0.000 2.428 64 S HA 0.294 4.764 4.470 -0.000 0.000 0.230 64 S C 2.039 176.219 174.600 -0.700 0.000 1.014 64 S CA 0.515 58.541 58.200 -0.289 0.000 0.957 64 S CB -0.717 62.373 63.200 -0.182 0.000 0.784 64 S HN 0.767 nan 8.310 nan 0.000 0.499 65 A N 2.011 124.456 122.820 -0.625 0.000 1.897 65 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 65 A C 2.369 179.769 177.584 -0.307 0.000 1.181 65 A CA 1.730 53.412 52.037 -0.591 0.000 0.620 65 A CB -1.471 17.492 19.000 -0.062 0.000 0.821 65 A HN 0.530 nan 8.150 nan 0.000 0.443 66 T N 0.540 115.008 114.554 -0.143 0.000 2.788 66 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 66 T C 1.932 176.526 174.700 -0.176 0.000 1.044 66 T CA 1.316 63.388 62.100 -0.046 0.000 1.139 66 T CB -0.373 68.499 68.868 0.006 0.000 0.867 66 T HN 0.495 nan 8.240 nan 0.000 0.454 67 N N 1.128 119.682 118.700 -0.244 0.000 2.244 67 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 67 N C 1.991 177.104 175.510 -0.661 0.000 1.016 67 N CA 1.197 54.092 53.050 -0.258 0.000 0.866 67 N CB -0.182 38.257 38.487 -0.079 0.000 0.980 67 N HN 0.428 nan 8.380 nan 0.000 0.430 68 A N 0.925 123.151 122.820 -0.990 0.000 1.929 68 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 68 A C 2.322 179.558 177.584 -0.581 0.000 1.176 68 A CA 0.578 51.794 52.037 -1.369 0.000 0.628 68 A CB -0.546 17.944 19.000 -0.850 0.000 0.816 68 A HN 0.347 nan 8.150 nan 0.000 0.444 69 L N -0.983 120.008 121.223 -0.386 0.000 2.072 69 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 69 L C 2.604 179.348 176.870 -0.211 0.000 1.079 69 L CA 1.374 56.048 54.840 -0.276 0.000 0.752 69 L CB -0.168 41.655 42.059 -0.393 0.000 0.906 69 L HN 0.294 nan 8.230 nan 0.000 0.436 70 R N -1.349 119.034 120.500 -0.196 0.000 2.100 70 R HA 0.029 4.369 4.340 -0.000 0.000 0.220 70 R C 2.241 178.491 176.300 -0.084 0.000 1.091 70 R CA 1.181 57.213 56.100 -0.112 0.000 0.986 70 R CB -0.121 30.134 30.300 -0.076 0.000 0.888 70 R HN 0.254 nan 8.270 nan 0.000 0.444 71 S N 0.143 115.776 115.700 -0.112 0.000 2.489 71 S HA 0.118 4.588 4.470 -0.000 0.000 0.228 71 S C 1.236 175.821 174.600 -0.026 0.000 0.995 71 S CA 0.839 59.025 58.200 -0.024 0.000 0.934 71 S CB 0.302 63.561 63.200 0.099 0.000 0.771 71 S HN 0.226 nan 8.310 nan 0.000 0.522 72 M N 0.878 120.425 119.600 -0.088 0.000 2.747 72 M HA 0.229 4.709 4.480 -0.000 0.000 0.402 72 M C -0.238 176.066 176.300 0.007 0.000 1.238 72 M CA -0.033 55.212 55.300 -0.091 0.000 0.877 72 M CB 0.865 33.295 32.600 -0.283 0.000 1.424 72 M HN 0.121 nan 8.290 nan 0.000 0.511 73 Q N 0.557 120.361 119.800 0.007 0.000 2.288 73 Q HA 0.368 4.708 4.340 -0.000 0.000 0.258 73 Q C 1.015 177.057 176.000 0.070 0.000 0.957 73 Q CA 0.980 56.796 55.803 0.023 0.000 0.919 73 Q CB 0.798 29.524 28.738 -0.019 0.000 1.185 73 Q HN 0.662 nan 8.270 nan 0.000 0.408 74 G N 3.717 112.567 108.800 0.083 0.000 2.136 74 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.242 74 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.242 74 G C -0.372 174.605 174.900 0.127 0.000 0.989 74 G CA 0.018 45.168 45.100 0.083 0.000 0.682 74 G HN 0.631 nan 8.290 nan 0.000 0.522 75 F N 2.156 122.113 119.950 0.012 0.000 2.495 75 F HA 0.532 5.059 4.527 -0.000 0.000 0.365 75 F C -1.724 174.120 175.800 0.073 0.000 1.090 75 F CA -2.363 55.651 58.000 0.024 0.000 1.235 75 F CB 0.887 39.882 39.000 -0.009 0.000 1.119 75 F HN -0.049 nan 8.300 nan 0.000 0.562 76 P HA 0.050 nan 4.420 nan 0.000 0.269 76 P C -1.292 175.756 177.300 -0.421 0.000 1.252 76 P CA 0.490 63.330 63.100 -0.433 0.000 0.780 76 P CB -0.045 31.393 31.700 -0.437 0.000 0.829 77 F N 5.149 124.969 119.950 -0.217 0.000 2.612 77 F HA 0.308 4.835 4.527 -0.000 0.000 0.332 77 F C -0.473 175.361 175.800 0.057 0.000 1.167 77 F CA -0.830 57.127 58.000 -0.072 0.000 0.970 77 F CB 0.624 39.718 39.000 0.157 0.000 1.234 77 F HN 0.261 nan 8.300 nan 0.000 0.453 78 Y N 4.438 124.523 120.300 -0.358 0.000 3.108 78 Y HA -0.298 4.253 4.550 0.000 0.000 0.208 78 Y C 0.768 176.596 175.900 -0.119 0.000 1.245 78 Y CA 1.194 59.139 58.100 -0.258 0.000 1.171 78 Y CB -2.063 36.222 38.460 -0.292 0.000 1.331 78 Y HN 0.769 nan 8.280 nan 0.000 0.534 79 D N -2.054 118.336 120.400 -0.018 0.000 3.059 79 D HA -0.216 4.424 4.640 -0.000 0.000 0.220 79 D C -0.049 176.260 176.300 0.015 0.000 1.169 79 D CA 1.587 55.579 54.000 -0.014 0.000 0.902 79 D CB -0.345 40.452 40.800 -0.004 0.000 1.116 79 D HN 0.541 nan 8.370 nan 0.000 0.417 80 K N 0.181 120.613 120.400 0.053 0.000 2.378 80 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 80 K C -2.728 173.921 176.600 0.081 0.000 0.931 80 K CA -1.882 54.448 56.287 0.071 0.000 0.794 80 K CB 2.401 34.963 32.500 0.104 0.000 1.181 80 K HN -0.153 nan 8.250 nan 0.000 0.425 81 P HA 0.030 nan 4.420 nan 0.000 0.271 81 P C -0.574 176.776 177.300 0.082 0.000 1.226 81 P CA 0.020 63.152 63.100 0.053 0.000 0.765 81 P CB 0.533 32.252 31.700 0.031 0.000 0.835 82 M N 4.890 124.559 119.600 0.115 0.000 2.146 82 M HA 0.124 4.604 4.480 -0.000 0.000 0.352 82 M C 0.288 176.617 176.300 0.048 0.000 1.343 82 M CA -0.068 55.292 55.300 0.101 0.000 1.115 82 M CB 0.374 33.064 32.600 0.150 0.000 1.657 82 M HN 0.114 nan 8.290 nan 0.000 0.471 83 R N 7.022 127.522 120.500 0.000 0.000 2.239 83 R HA 0.476 4.816 4.340 -0.000 0.000 0.332 83 R C -1.169 175.095 176.300 -0.061 0.000 0.988 83 R CA -0.268 55.822 56.100 -0.018 0.000 0.859 83 R CB 0.062 30.358 30.300 -0.007 0.000 1.148 83 R HN 0.750 nan 8.270 nan 0.000 0.482 84 I N 3.968 124.500 120.570 -0.062 0.000 2.330 84 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 84 I C 0.613 176.645 176.117 -0.141 0.000 1.001 84 I CA -0.540 60.691 61.300 -0.114 0.000 1.193 84 I CB 1.295 39.225 38.000 -0.117 0.000 1.345 84 I HN 0.418 nan 8.210 nan 0.000 0.461 85 Q N 4.719 124.455 119.800 -0.106 0.000 2.552 85 Q HA 0.530 4.870 4.340 -0.000 0.000 0.289 85 Q C -1.546 174.362 176.000 -0.154 0.000 1.097 85 Q CA -1.033 54.685 55.803 -0.141 0.000 0.812 85 Q CB 1.529 30.278 28.738 0.018 0.000 1.460 85 Q HN 0.382 nan 8.270 nan 0.000 0.452 86 Y N 0.279 120.608 120.300 0.048 0.000 2.304 86 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 86 Y C 0.586 176.532 175.900 0.077 0.000 1.209 86 Y CA -0.040 58.093 58.100 0.055 0.000 1.299 86 Y CB 1.101 39.577 38.460 0.027 0.000 1.249 86 Y HN 0.771 nan 8.280 nan 0.000 0.519 87 A N 2.507 125.503 122.820 0.294 0.000 2.259 87 A HA 0.379 4.699 4.320 -0.000 0.000 0.278 87 A C 0.739 178.428 177.584 0.175 0.000 1.107 87 A CA -0.496 51.694 52.037 0.256 0.000 0.828 87 A CB 0.577 19.793 19.000 0.360 0.000 1.111 87 A HN 0.941 nan 8.150 nan 0.000 0.498 88 K N -0.963 119.513 120.400 0.127 0.000 2.335 88 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 88 K C -0.396 176.234 176.600 0.049 0.000 1.058 88 K CA 1.227 57.555 56.287 0.067 0.000 0.988 88 K CB 0.498 33.018 32.500 0.033 0.000 0.880 88 K HN 0.856 nan 8.250 nan 0.000 0.513 89 T N 0.619 115.201 114.554 0.047 0.000 3.933 89 T HA 0.080 4.430 4.350 -0.000 0.000 0.357 89 T C -1.987 172.712 174.700 -0.001 0.000 1.077 89 T CA -1.249 60.862 62.100 0.020 0.000 1.082 89 T CB 1.141 70.008 68.868 -0.003 0.000 1.158 89 T HN 0.045 nan 8.240 nan 0.000 0.472 90 D N 2.792 123.198 120.400 0.010 0.000 2.456 90 D HA 0.456 5.096 4.640 -0.000 0.000 0.219 90 D C 0.679 176.957 176.300 -0.038 0.000 1.126 90 D CA -0.416 53.575 54.000 -0.014 0.000 0.890 90 D CB 1.428 42.238 40.800 0.015 0.000 1.025 90 D HN 0.313 nan 8.370 nan 0.000 0.511 91 S N 1.761 117.428 115.700 -0.055 0.000 2.321 91 S HA -0.057 4.413 4.470 -0.000 0.000 0.188 91 S C 0.674 175.243 174.600 -0.051 0.000 1.080 91 S CA 0.710 58.879 58.200 -0.051 0.000 1.198 91 S CB -0.253 62.914 63.200 -0.055 0.000 0.926 91 S HN 0.824 nan 8.310 nan 0.000 0.426 92 D N 0.244 120.611 120.400 -0.056 0.000 3.584 92 D HA -0.246 4.394 4.640 -0.000 0.000 0.153 92 D C 0.032 176.309 176.300 -0.038 0.000 0.949 92 D CA 2.077 56.048 54.000 -0.047 0.000 1.011 92 D CB -0.881 39.891 40.800 -0.048 0.000 0.476 92 D HN 0.445 nan 8.370 nan 0.000 0.460 93 I N 0.000 120.549 120.570 -0.034 0.000 2.984 93 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 93 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 93 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 93 I HN 0.000 nan 8.210 nan 0.000 0.494