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 2vlg_1_D DATA FIRST_RESID 15 DATA SEQUENCE TDIHAVLASN GRIIYISANS KLHLGYLQGE MIGSFLKTFL HEEDQFLVES DATA SEQUENCE YFYNXXHLMP CTFRFIKKDH TIVWVEAAVE IVTTRAERTE REIILKMKVL DATA SEQUENCE EEE 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.699 174.700 -0.001 0.000 1.109 15 T CA 0.000 62.137 62.100 0.062 0.000 1.349 15 T CB 0.000 68.933 68.868 0.109 0.000 0.612 16 D N 1.374 121.739 120.400 -0.059 0.000 2.362 16 D HA 0.284 4.925 4.640 0.001 0.000 0.238 16 D C 0.366 176.547 176.300 -0.199 0.000 1.212 16 D CA 0.067 53.943 54.000 -0.205 0.000 0.902 16 D CB 0.549 41.155 40.800 -0.324 0.000 1.180 16 D HN 0.376 nan 8.370 nan 0.000 0.445 17 I N 1.572 121.999 120.570 -0.238 0.000 2.365 17 I HA 0.109 4.280 4.170 0.001 0.000 0.291 17 I C 0.485 176.476 176.117 -0.209 0.000 1.004 17 I CA -0.362 60.858 61.300 -0.133 0.000 1.311 17 I CB 0.736 38.650 38.000 -0.143 0.000 1.401 17 I HN 0.093 nan 8.210 nan 0.000 0.491 18 H N 4.885 123.970 119.070 0.024 0.000 2.457 18 H HA 0.786 5.342 4.556 0.001 0.000 0.335 18 H C -0.569 174.814 175.328 0.092 0.000 1.115 18 H CA -0.658 55.446 56.048 0.092 0.000 1.219 18 H CB 2.102 31.975 29.762 0.184 0.000 1.471 18 H HN 0.721 nan 8.280 nan 0.000 0.491 19 A N 2.424 125.372 122.820 0.214 0.000 2.566 19 A HA 0.628 4.949 4.320 0.001 0.000 0.292 19 A C -1.242 176.474 177.584 0.220 0.000 1.112 19 A CA -0.590 51.543 52.037 0.159 0.000 0.707 19 A CB 1.640 20.656 19.000 0.026 0.000 1.302 19 A HN 0.377 nan 8.150 nan 0.000 0.409 20 V N 1.098 121.136 119.914 0.207 0.000 2.588 20 V HA 0.538 4.659 4.120 0.001 0.000 0.304 20 V C -0.655 175.489 176.094 0.083 0.000 1.042 20 V CA -0.327 62.062 62.300 0.148 0.000 0.877 20 V CB 1.443 33.360 31.823 0.158 0.000 0.996 20 V HN 0.744 nan 8.190 nan 0.000 0.425 21 L N 3.254 124.509 121.223 0.053 0.000 2.342 21 L HA 0.837 5.178 4.340 0.001 0.000 0.271 21 L C 0.615 177.484 176.870 -0.001 0.000 1.008 21 L CA -0.730 54.116 54.840 0.010 0.000 0.818 21 L CB 1.862 43.913 42.059 -0.014 0.000 1.296 21 L HN 0.754 nan 8.230 nan 0.000 0.427 22 A N 1.040 123.851 122.820 -0.014 0.000 2.386 22 A HA 0.220 4.541 4.320 0.001 0.000 0.246 22 A C 1.287 178.857 177.584 -0.023 0.000 1.089 22 A CA 0.326 52.359 52.037 -0.008 0.000 0.790 22 A CB 0.299 19.297 19.000 -0.003 0.000 1.042 22 A HN 0.930 nan 8.150 nan 0.000 0.497 23 S N 0.439 116.127 115.700 -0.020 0.000 2.442 23 S HA -0.191 4.279 4.470 0.001 0.000 0.236 23 S C 1.017 175.584 174.600 -0.056 0.000 1.007 23 S CA 1.345 59.513 58.200 -0.053 0.000 0.965 23 S CB -0.579 62.608 63.200 -0.020 0.000 0.773 23 S HN 0.925 nan 8.310 nan 0.000 0.504 24 N N 1.066 119.776 118.700 0.017 0.000 2.322 24 N HA 0.260 5.001 4.740 0.001 0.000 0.194 24 N C 1.178 176.775 175.510 0.144 0.000 1.126 24 N CA 0.587 53.678 53.050 0.067 0.000 0.845 24 N CB -0.340 38.232 38.487 0.141 0.000 0.976 24 N HN 0.597 nan 8.380 nan 0.000 0.475 25 G N 0.045 108.894 108.800 0.082 0.000 2.175 25 G HA2 -0.322 3.638 3.960 0.001 0.000 0.244 25 G HA3 -0.322 3.638 3.960 0.001 0.000 0.244 25 G C 0.010 175.012 174.900 0.170 0.000 0.982 25 G CA 0.009 45.176 45.100 0.112 0.000 0.641 25 G HN 0.616 nan 8.290 nan 0.000 0.527 26 R N 0.563 121.100 120.500 0.061 0.000 2.537 26 R HA 0.451 4.792 4.340 0.001 0.000 0.280 26 R C 0.526 176.718 176.300 -0.179 0.000 1.058 26 R CA -0.405 55.458 56.100 -0.395 0.000 1.057 26 R CB 0.060 30.002 30.300 -0.597 0.000 0.973 26 R HN 0.289 nan 8.270 nan 0.000 0.438 27 I N 6.522 126.988 120.570 -0.173 0.000 2.436 27 I HA -0.055 4.115 4.170 0.001 0.000 0.289 27 I C 1.164 177.237 176.117 -0.073 0.000 1.083 27 I CA -0.228 61.023 61.300 -0.080 0.000 1.372 27 I CB 0.903 38.864 38.000 -0.065 0.000 1.408 27 I HN 0.672 nan 8.210 nan 0.000 0.516 28 I N 6.446 127.007 120.570 -0.013 0.000 2.585 28 I HA -0.024 4.146 4.170 0.001 0.000 0.254 28 I C 0.229 176.410 176.117 0.107 0.000 1.129 28 I CA 1.035 62.351 61.300 0.026 0.000 1.455 28 I CB -0.284 37.743 38.000 0.046 0.000 1.111 28 I HN 0.489 nan 8.210 nan 0.000 0.433 29 Y N 0.324 120.610 120.300 -0.022 0.000 2.513 29 Y HA 0.658 5.208 4.550 0.000 0.000 0.340 29 Y C -1.357 174.540 175.900 -0.005 0.000 1.055 29 Y CA -1.538 56.555 58.100 -0.011 0.000 1.020 29 Y CB 2.028 40.489 38.460 0.001 0.000 1.301 29 Y HN -0.054 nan 8.280 nan 0.000 0.453 30 I N 4.159 124.095 120.570 -1.056 0.000 2.841 30 I HA 0.524 4.694 4.170 0.001 0.000 0.298 30 I C -0.974 174.507 176.117 -1.058 0.000 1.304 30 I CA -0.555 60.230 61.300 -0.859 0.000 1.019 30 I CB 2.082 39.856 38.000 -0.377 0.000 1.282 30 I HN 0.796 nan 8.210 nan 0.000 0.432 31 S N 4.860 120.211 115.700 -0.582 0.000 2.614 31 S HA 0.462 4.932 4.470 0.001 0.000 0.265 31 S C 1.067 175.595 174.600 -0.121 0.000 1.303 31 S CA -0.014 58.060 58.200 -0.209 0.000 1.000 31 S CB 1.596 64.877 63.200 0.134 0.000 0.935 31 S HN 0.828 nan 8.310 nan 0.000 0.551 32 A N 1.405 124.208 122.820 -0.028 0.000 2.121 32 A HA -0.078 4.243 4.320 0.001 0.000 0.218 32 A C 1.801 179.368 177.584 -0.028 0.000 1.154 32 A CA 1.160 53.181 52.037 -0.027 0.000 0.679 32 A CB -1.060 17.943 19.000 0.005 0.000 0.795 32 A HN 0.929 nan 8.150 nan 0.000 0.458 33 N N 0.840 119.538 118.700 -0.003 0.000 2.515 33 N HA -0.100 4.641 4.740 0.001 0.000 0.191 33 N C 1.201 176.711 175.510 0.000 0.000 1.182 33 N CA 1.232 54.280 53.050 -0.003 0.000 0.879 33 N CB -0.976 37.561 38.487 0.083 0.000 0.984 33 N HN 0.465 nan 8.380 nan 0.000 0.453 34 S N 0.026 115.702 115.700 -0.040 0.000 2.419 34 S HA -0.208 4.262 4.470 0.001 0.000 0.235 34 S C 1.807 176.374 174.600 -0.055 0.000 1.019 34 S CA 0.982 59.139 58.200 -0.073 0.000 0.982 34 S CB -0.234 62.902 63.200 -0.107 0.000 0.789 34 S HN 0.262 nan 8.310 nan 0.000 0.490 35 K N 1.442 121.805 120.400 -0.062 0.000 2.062 35 K HA 0.147 4.467 4.320 0.001 0.000 0.205 35 K C 1.985 178.510 176.600 -0.125 0.000 1.051 35 K CA 1.118 57.365 56.287 -0.067 0.000 0.941 35 K CB -1.002 31.465 32.500 -0.055 0.000 0.719 35 K HN 0.380 nan 8.250 nan 0.000 0.440 36 L N 0.523 121.620 121.223 -0.209 0.000 2.046 36 L HA -0.129 4.212 4.340 0.001 0.000 0.208 36 L C 1.905 178.558 176.870 -0.361 0.000 1.077 36 L CA 1.972 56.605 54.840 -0.345 0.000 0.747 36 L CB -0.559 41.174 42.059 -0.544 0.000 0.896 36 L HN 0.362 nan 8.230 nan 0.000 0.432 37 H N -1.425 117.591 119.070 -0.089 0.000 2.553 37 H HA 0.247 4.803 4.556 0.001 0.000 0.276 37 H C 1.802 177.050 175.328 -0.134 0.000 0.979 37 H CA 1.262 57.243 56.048 -0.111 0.000 1.268 37 H CB 0.453 30.130 29.762 -0.141 0.000 1.450 37 H HN 0.353 nan 8.280 nan 0.000 0.527 38 L N -1.356 119.839 121.223 -0.046 0.000 2.781 38 L HA 0.299 4.640 4.340 0.001 0.000 0.245 38 L C 1.422 178.314 176.870 0.036 0.000 1.118 38 L CA 0.525 55.324 54.840 -0.069 0.000 0.918 38 L CB 0.914 42.786 42.059 -0.312 0.000 1.246 38 L HN 0.323 nan 8.230 nan 0.000 0.526 39 G N -0.150 108.614 108.800 -0.061 0.000 2.176 39 G HA2 -0.314 3.647 3.960 0.001 0.000 0.253 39 G HA3 -0.314 3.647 3.960 0.001 0.000 0.253 39 G C -0.154 174.580 174.900 -0.277 0.000 0.979 39 G CA -0.122 44.874 45.100 -0.174 0.000 0.641 39 G HN 0.262 nan 8.290 nan 0.000 0.530 40 Y N 0.120 120.418 120.300 -0.005 0.000 2.360 40 Y HA 0.662 5.213 4.550 0.001 0.000 0.337 40 Y C 1.136 177.013 175.900 -0.038 0.000 1.039 40 Y CA -1.061 57.040 58.100 0.003 0.000 1.109 40 Y CB 1.165 39.639 38.460 0.024 0.000 1.201 40 Y HN 0.123 nan 8.280 nan 0.000 0.458 41 L N 3.530 124.840 121.223 0.145 0.000 2.461 41 L HA 0.002 4.342 4.340 0.001 0.000 0.272 41 L C 1.701 178.599 176.870 0.048 0.000 1.197 41 L CA 0.068 54.947 54.840 0.065 0.000 0.836 41 L CB 0.782 42.873 42.059 0.053 0.000 1.105 41 L HN 0.789 nan 8.230 nan 0.000 0.477 42 Q N 1.919 121.710 119.800 -0.014 0.000 2.135 42 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 42 Q C 1.600 177.573 176.000 -0.047 0.000 0.981 42 Q CA 1.683 57.442 55.803 -0.073 0.000 0.856 42 Q CB -0.417 28.247 28.738 -0.124 0.000 0.902 42 Q HN 0.937 nan 8.270 nan 0.000 0.425 43 G N 0.777 109.575 108.800 -0.005 0.000 2.598 43 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 43 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 43 G C 0.957 175.876 174.900 0.031 0.000 1.131 43 G CA 0.380 45.486 45.100 0.010 0.000 0.785 43 G HN 0.458 nan 8.290 nan 0.000 0.539 44 E N -0.452 119.787 120.200 0.064 0.000 2.358 44 E HA 0.106 4.456 4.350 0.001 0.000 0.195 44 E C 2.251 178.888 176.600 0.061 0.000 1.010 44 E CA 0.412 56.878 56.400 0.110 0.000 0.856 44 E CB 0.023 29.884 29.700 0.268 0.000 0.795 44 E HN 0.459 nan 8.360 nan 0.000 0.504 45 M N 0.019 119.609 119.600 -0.017 0.000 2.615 45 M HA 0.168 4.649 4.480 0.001 0.000 0.262 45 M C 0.723 177.000 176.300 -0.039 0.000 1.198 45 M CA 0.123 55.382 55.300 -0.069 0.000 1.165 45 M CB 0.576 32.998 32.600 -0.296 0.000 1.310 45 M HN -0.061 nan 8.290 nan 0.000 0.494 46 I N 1.348 121.882 120.570 -0.059 0.000 2.618 46 I HA 0.035 4.206 4.170 0.001 0.000 0.284 46 I C 1.276 177.359 176.117 -0.056 0.000 1.146 46 I CA 0.762 62.025 61.300 -0.061 0.000 1.425 46 I CB 0.485 38.460 38.000 -0.042 0.000 1.383 46 I HN 0.641 nan 8.210 nan 0.000 0.562 47 G N 3.699 112.437 108.800 -0.103 0.000 2.234 47 G HA2 -0.233 3.728 3.960 0.001 0.000 0.235 47 G HA3 -0.233 3.728 3.960 0.001 0.000 0.235 47 G C 0.318 175.081 174.900 -0.228 0.000 0.997 47 G CA 0.026 45.039 45.100 -0.146 0.000 0.623 47 G HN 0.551 nan 8.290 nan 0.000 0.514 48 S N -0.084 115.524 115.700 -0.152 0.000 2.722 48 S HA 0.803 5.273 4.470 0.001 0.000 0.292 48 S C -0.376 174.109 174.600 -0.192 0.000 1.135 48 S CA -0.510 57.619 58.200 -0.118 0.000 1.003 48 S CB 0.999 64.243 63.200 0.074 0.000 1.067 48 S HN 0.276 nan 8.310 nan 0.000 0.546 49 F N 1.312 121.279 119.950 0.029 0.000 2.385 49 F HA 0.320 4.847 4.527 0.001 0.000 0.336 49 F C 1.167 177.035 175.800 0.113 0.000 1.100 49 F CA -0.648 57.370 58.000 0.030 0.000 1.116 49 F CB 0.686 39.664 39.000 -0.035 0.000 1.166 49 F HN 0.415 nan 8.300 nan 0.000 0.511 50 L N 3.361 124.753 121.223 0.282 0.000 2.081 50 L HA -0.251 4.089 4.340 0.001 0.000 0.212 50 L C 2.382 179.376 176.870 0.206 0.000 1.080 50 L CA 2.057 57.066 54.840 0.280 0.000 0.754 50 L CB -0.690 41.437 42.059 0.113 0.000 0.893 50 L HN 0.715 nan 8.230 nan 0.000 0.433 51 K N -1.810 118.650 120.400 0.100 0.000 2.103 51 K HA -0.166 4.154 4.320 0.001 0.000 0.207 51 K C 1.667 178.212 176.600 -0.092 0.000 1.048 51 K CA 2.119 58.399 56.287 -0.012 0.000 0.930 51 K CB -1.449 31.028 32.500 -0.037 0.000 0.716 51 K HN 0.261 nan 8.250 nan 0.000 0.444 52 T N 0.355 114.813 114.554 -0.159 0.000 2.802 52 T HA -0.133 4.217 4.350 0.001 0.000 0.269 52 T C 0.644 174.981 174.700 -0.606 0.000 1.062 52 T CA 1.509 63.358 62.100 -0.419 0.000 1.133 52 T CB -0.381 68.126 68.868 -0.602 0.000 0.852 52 T HN 0.313 nan 8.240 nan 0.000 0.485 53 F N 0.605 120.372 119.950 -0.305 0.000 2.660 53 F HA 0.428 4.955 4.527 0.000 0.000 0.302 53 F C 0.387 175.839 175.800 -0.581 0.000 1.103 53 F CA -0.356 57.300 58.000 -0.573 0.000 1.340 53 F CB -0.120 38.275 39.000 -1.007 0.000 1.048 53 F HN 0.002 nan 8.300 nan 0.000 0.551 54 L N -0.777 120.303 121.223 -0.238 0.000 2.370 54 L HA 0.483 4.823 4.340 0.001 0.000 0.266 54 L C -0.022 176.732 176.870 -0.193 0.000 1.002 54 L CA -1.164 53.569 54.840 -0.178 0.000 0.818 54 L CB 1.377 43.392 42.059 -0.073 0.000 1.325 54 L HN -0.054 nan 8.230 nan 0.000 0.418 55 H N 0.711 119.759 119.070 -0.037 0.000 2.544 55 H HA 0.139 4.695 4.556 0.001 0.000 0.365 55 H C 0.464 175.790 175.328 -0.002 0.000 1.268 55 H CA -0.124 55.910 56.048 -0.024 0.000 1.400 55 H CB 1.367 31.117 29.762 -0.020 0.000 1.538 55 H HN 0.653 nan 8.280 nan 0.000 0.597 56 E N 0.766 121.059 120.200 0.156 0.000 2.085 56 E HA -0.182 4.168 4.350 0.001 0.000 0.194 56 E C 1.660 178.333 176.600 0.122 0.000 0.994 56 E CA 1.153 57.610 56.400 0.095 0.000 0.801 56 E CB 0.111 29.843 29.700 0.054 0.000 0.743 56 E HN 0.609 nan 8.360 nan 0.000 0.453 57 E N 0.690 120.963 120.200 0.122 0.000 2.097 57 E HA -0.204 4.146 4.350 0.001 0.000 0.196 57 E C 1.718 178.443 176.600 0.210 0.000 1.000 57 E CA 1.313 57.804 56.400 0.152 0.000 0.804 57 E CB 0.004 29.778 29.700 0.123 0.000 0.740 57 E HN 0.301 nan 8.360 nan 0.000 0.454 58 D N 0.270 120.769 120.400 0.164 0.000 2.194 58 D HA -0.101 4.540 4.640 0.001 0.000 0.204 58 D C 1.936 178.289 176.300 0.088 0.000 0.964 58 D CA 0.622 54.711 54.000 0.147 0.000 0.846 58 D CB -0.043 40.834 40.800 0.128 0.000 0.962 58 D HN 0.272 nan 8.370 nan 0.000 0.490 59 Q N 0.037 119.886 119.800 0.082 0.000 2.096 59 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 59 Q C 2.071 178.128 176.000 0.095 0.000 0.982 59 Q CA 1.069 56.900 55.803 0.048 0.000 0.850 59 Q CB -0.231 28.535 28.738 0.046 0.000 0.901 59 Q HN 0.288 nan 8.270 nan 0.000 0.422 60 F N 1.165 121.133 119.950 0.029 0.000 2.146 60 F HA -0.185 4.342 4.527 0.000 0.000 0.298 60 F C 1.929 177.776 175.800 0.078 0.000 1.096 60 F CA 0.678 58.703 58.000 0.043 0.000 1.275 60 F CB -0.222 38.800 39.000 0.036 0.000 1.008 60 F HN 0.042 nan 8.300 nan 0.000 0.480 61 L N 0.336 121.625 121.223 0.110 0.000 2.013 61 L HA -0.190 4.150 4.340 0.001 0.000 0.212 61 L C 2.146 179.017 176.870 0.003 0.000 1.073 61 L CA 1.933 56.812 54.840 0.064 0.000 0.753 61 L CB -1.186 40.996 42.059 0.206 0.000 0.890 61 L HN 0.120 nan 8.230 nan 0.000 0.432 62 V N -0.688 119.223 119.914 -0.005 0.000 2.407 62 V HA -0.192 3.928 4.120 0.001 0.000 0.245 62 V C 2.535 178.729 176.094 0.167 0.000 1.041 62 V CA 1.630 63.932 62.300 0.004 0.000 1.040 62 V CB -0.498 31.218 31.823 -0.178 0.000 0.671 62 V HN 0.545 nan 8.190 nan 0.000 0.455 63 E N 0.190 120.428 120.200 0.063 0.000 2.106 63 E HA -0.182 4.169 4.350 0.001 0.000 0.192 63 E C 2.336 178.988 176.600 0.087 0.000 0.984 63 E CA 1.328 57.793 56.400 0.109 0.000 0.806 63 E CB -0.033 29.671 29.700 0.007 0.000 0.750 63 E HN 0.549 nan 8.360 nan 0.000 0.458 64 S N -0.090 115.520 115.700 -0.151 0.000 2.383 64 S HA -0.198 4.272 4.470 0.001 0.000 0.229 64 S C 1.514 176.169 174.600 0.092 0.000 1.030 64 S CA 1.120 59.227 58.200 -0.155 0.000 1.002 64 S CB -0.477 62.471 63.200 -0.418 0.000 0.829 64 S HN 0.437 nan 8.310 nan 0.000 0.467 65 Y N 1.156 121.419 120.300 -0.062 0.000 2.139 65 Y HA -0.218 4.332 4.550 0.001 0.000 0.282 65 Y C 1.480 177.309 175.900 -0.117 0.000 1.179 65 Y CA 1.550 59.527 58.100 -0.206 0.000 1.161 65 Y CB -0.390 37.788 38.460 -0.470 0.000 0.970 65 Y HN 0.263 nan 8.280 nan 0.000 0.511 66 F N -2.716 117.363 119.950 0.214 0.000 2.811 66 F HA -0.016 4.511 4.527 0.000 0.000 0.301 66 F C 1.515 177.401 175.800 0.144 0.000 1.151 66 F CA 0.274 58.371 58.000 0.162 0.000 1.412 66 F CB -0.521 38.573 39.000 0.156 0.000 1.113 66 F HN 0.072 nan 8.300 nan 0.000 0.579 67 Y N 0.924 121.301 120.300 0.129 0.000 2.523 67 Y HA 0.103 4.653 4.550 0.000 0.000 0.279 67 Y C 0.314 176.209 175.900 -0.008 0.000 1.139 67 Y CA -0.276 57.858 58.100 0.056 0.000 1.296 67 Y CB -0.338 38.139 38.460 0.029 0.000 1.045 67 Y HN 0.060 nan 8.280 nan 0.000 0.538 72 L N 2.083 123.380 121.223 0.123 0.000 2.240 72 L HA 0.166 4.506 4.340 0.001 0.000 0.211 72 L C 0.284 177.212 176.870 0.097 0.000 1.106 72 L CA 1.532 56.421 54.840 0.082 0.000 0.793 72 L CB 0.153 42.246 42.059 0.058 0.000 0.927 72 L HN 0.427 nan 8.230 nan 0.000 0.446 73 M N -0.632 119.052 119.600 0.141 0.000 2.658 73 M HA 0.457 4.937 4.480 0.001 0.000 0.295 73 M C -2.365 174.031 176.300 0.159 0.000 1.248 73 M CA -2.080 53.289 55.300 0.116 0.000 0.843 73 M CB 1.428 34.082 32.600 0.090 0.000 1.749 73 M HN -0.274 nan 8.290 nan 0.000 0.464 74 P HA 0.074 nan 4.420 nan 0.000 0.271 74 P C -0.498 176.730 177.300 -0.119 0.000 1.244 74 P CA -0.299 62.807 63.100 0.010 0.000 0.793 74 P CB 0.502 32.188 31.700 -0.024 0.000 0.984 75 C N 1.600 120.631 119.300 -0.449 0.000 2.373 75 C HA 0.347 4.808 4.460 0.001 0.000 0.354 75 C C 0.164 175.134 174.990 -0.034 0.000 1.249 75 C CA 0.255 58.930 59.018 -0.571 0.000 1.784 75 C CB -1.671 25.452 27.740 -1.028 0.000 2.408 75 C HN 0.512 nan 8.230 nan 0.000 0.542 76 T N 7.296 121.901 114.554 0.085 0.000 2.779 76 T HA 0.728 5.078 4.350 0.001 0.000 0.280 76 T C -0.651 174.307 174.700 0.430 0.000 0.987 76 T CA -0.072 62.119 62.100 0.151 0.000 0.966 76 T CB 0.691 69.612 68.868 0.088 0.000 0.933 76 T HN 0.680 nan 8.240 nan 0.000 0.442 77 F N -0.334 119.815 119.950 0.332 0.000 2.686 77 F HA 0.731 5.258 4.527 0.001 0.000 0.311 77 F C -0.827 174.896 175.800 -0.128 0.000 1.128 77 F CA -1.750 56.359 58.000 0.182 0.000 0.946 77 F CB 1.245 40.297 39.000 0.088 0.000 1.336 77 F HN 0.202 nan 8.300 nan 0.000 0.457 78 R N 1.415 121.721 120.500 -0.323 0.000 2.308 78 R HA 0.507 4.847 4.340 0.001 0.000 0.305 78 R C -1.659 174.688 176.300 0.079 0.000 1.053 78 R CA -0.501 55.310 56.100 -0.481 0.000 0.957 78 R CB 1.062 30.977 30.300 -0.642 0.000 1.022 78 R HN 0.689 nan 8.270 nan 0.000 0.461 79 F N 3.813 123.724 119.950 -0.065 0.000 2.469 79 F HA 0.460 4.988 4.527 0.001 0.000 0.332 79 F C -0.398 175.427 175.800 0.041 0.000 1.103 79 F CA -0.948 57.109 58.000 0.095 0.000 0.979 79 F CB 0.931 39.979 39.000 0.081 0.000 1.137 79 F HN 0.349 nan 8.300 nan 0.000 0.463 80 I N 6.953 127.359 120.570 -0.273 0.000 2.301 80 I HA 0.187 4.357 4.170 0.001 0.000 0.292 80 I C 0.117 176.314 176.117 0.133 0.000 1.046 80 I CA -0.496 60.754 61.300 -0.084 0.000 1.282 80 I CB 0.548 38.421 38.000 -0.211 0.000 1.409 80 I HN 0.529 nan 8.210 nan 0.000 0.484 81 K N 5.033 125.616 120.400 0.305 0.000 2.187 81 K HA 0.072 4.392 4.320 0.001 0.000 0.247 81 K C 1.126 177.780 176.600 0.090 0.000 1.019 81 K CA -0.446 56.045 56.287 0.340 0.000 0.893 81 K CB 0.837 33.426 32.500 0.149 0.000 1.025 81 K HN 0.456 nan 8.250 nan 0.000 0.500 82 K N 1.222 121.444 120.400 -0.297 0.000 2.152 82 K HA -0.187 4.133 4.320 0.001 0.000 0.206 82 K C 0.973 177.274 176.600 -0.499 0.000 1.048 82 K CA 2.137 58.028 56.287 -0.660 0.000 0.933 82 K CB -0.031 31.810 32.500 -1.099 0.000 0.721 82 K HN 0.581 nan 8.250 nan 0.000 0.447 83 D N -0.990 119.208 120.400 -0.336 0.000 2.336 83 D HA -0.128 4.513 4.640 0.001 0.000 0.229 83 D C -0.188 175.973 176.300 -0.231 0.000 1.061 83 D CA 0.344 54.164 54.000 -0.301 0.000 0.875 83 D CB -0.240 40.490 40.800 -0.117 0.000 0.904 83 D HN 0.332 nan 8.370 nan 0.000 0.525 84 H N -1.662 117.423 119.070 0.025 0.000 3.428 84 H HA -0.153 4.404 4.556 0.001 0.000 0.204 84 H C 0.103 175.465 175.328 0.057 0.000 1.078 84 H CA 1.155 57.228 56.048 0.041 0.000 1.183 84 H CB -2.681 27.103 29.762 0.037 0.000 1.132 84 H HN 0.521 nan 8.280 nan 0.000 0.323 85 T N -0.352 114.276 114.554 0.123 0.000 2.934 85 T HA 0.661 5.012 4.350 0.001 0.000 0.283 85 T C 0.993 175.753 174.700 0.101 0.000 1.005 85 T CA -0.650 61.514 62.100 0.107 0.000 1.041 85 T CB 2.438 71.352 68.868 0.077 0.000 1.042 85 T HN 0.390 nan 8.240 nan 0.000 0.505 86 I N 0.304 120.922 120.570 0.080 0.000 2.566 86 I HA 0.785 4.955 4.170 0.001 0.000 0.303 86 I C -0.427 175.706 176.117 0.027 0.000 0.983 86 I CA -1.471 59.855 61.300 0.044 0.000 1.235 86 I CB 1.648 39.633 38.000 -0.026 0.000 1.386 86 I HN 0.641 nan 8.210 nan 0.000 0.494 87 V N 1.328 121.256 119.914 0.023 0.000 2.914 87 V HA 0.543 4.664 4.120 0.001 0.000 0.314 87 V C -1.153 174.875 176.094 -0.110 0.000 1.084 87 V CA -0.779 61.526 62.300 0.008 0.000 0.963 87 V CB 1.514 33.363 31.823 0.044 0.000 1.025 87 V HN 0.896 nan 8.190 nan 0.000 0.432 88 W N 1.866 123.149 121.300 -0.027 0.000 2.287 88 W HA 0.675 5.335 4.660 0.000 0.000 0.313 88 W C -0.301 176.085 176.519 -0.221 0.000 1.267 88 W CA -0.153 57.131 57.345 -0.102 0.000 1.201 88 W CB 1.633 31.048 29.460 -0.074 0.000 1.196 88 W HN 0.542 nan 8.180 nan 0.000 0.536 89 V N 3.241 123.043 119.914 -0.187 0.000 2.604 89 V HA 0.257 4.377 4.120 0.001 0.000 0.305 89 V C -0.453 175.394 176.094 -0.411 0.000 1.043 89 V CA -1.297 60.754 62.300 -0.415 0.000 0.888 89 V CB 1.723 33.063 31.823 -0.804 0.000 0.995 89 V HN 0.469 nan 8.190 nan 0.000 0.429 90 E N 3.090 123.142 120.200 -0.246 0.000 2.133 90 E HA 0.696 5.046 4.350 0.001 0.000 0.274 90 E C -0.662 175.855 176.600 -0.139 0.000 0.930 90 E CA -0.616 55.685 56.400 -0.165 0.000 0.770 90 E CB 1.536 31.171 29.700 -0.108 0.000 1.104 90 E HN 0.853 nan 8.360 nan 0.000 0.403 91 A N 3.625 126.400 122.820 -0.075 0.000 2.273 91 A HA 0.663 4.983 4.320 0.001 0.000 0.315 91 A C -0.383 177.180 177.584 -0.035 0.000 1.256 91 A CA -0.440 51.592 52.037 -0.008 0.000 0.851 91 A CB 1.202 20.298 19.000 0.160 0.000 1.172 91 A HN 0.657 nan 8.150 nan 0.000 0.508 92 A N 2.525 125.337 122.820 -0.014 0.000 2.366 92 A HA 0.587 4.908 4.320 0.001 0.000 0.272 92 A C -0.182 177.439 177.584 0.061 0.000 1.135 92 A CA -0.200 51.849 52.037 0.019 0.000 0.804 92 A CB 0.241 19.249 19.000 0.013 0.000 1.064 92 A HN 0.979 nan 8.150 nan 0.000 0.499 93 V N 2.733 122.708 119.914 0.102 0.000 2.513 93 V HA 0.514 4.634 4.120 0.001 0.000 0.299 93 V C 0.018 176.207 176.094 0.157 0.000 1.035 93 V CA -0.451 61.947 62.300 0.162 0.000 0.889 93 V CB 1.551 33.511 31.823 0.228 0.000 0.988 93 V HN 1.019 nan 8.190 nan 0.000 0.440 94 E N 4.037 124.332 120.200 0.158 0.000 2.272 94 E HA 0.523 4.873 4.350 0.001 0.000 0.269 94 E C -1.646 175.043 176.600 0.148 0.000 0.877 94 E CA -0.758 55.722 56.400 0.134 0.000 0.755 94 E CB 1.735 31.495 29.700 0.101 0.000 1.192 94 E HN 0.470 nan 8.360 nan 0.000 0.422 95 I N 4.195 124.848 120.570 0.138 0.000 2.336 95 I HA 0.248 4.418 4.170 0.001 0.000 0.292 95 I C -0.234 175.935 176.117 0.086 0.000 0.991 95 I CA -0.830 60.548 61.300 0.130 0.000 1.227 95 I CB 1.218 39.305 38.000 0.146 0.000 1.366 95 I HN 0.351 nan 8.210 nan 0.000 0.466 96 V N 6.280 126.238 119.914 0.073 0.000 2.383 96 V HA 0.375 4.495 4.120 0.001 0.000 0.275 96 V C 0.341 176.461 176.094 0.044 0.000 1.036 96 V CA -0.294 62.036 62.300 0.051 0.000 0.889 96 V CB 1.382 33.229 31.823 0.041 0.000 0.985 96 V HN 0.793 nan 8.190 nan 0.000 0.459 97 T N 3.541 118.117 114.554 0.037 0.000 2.792 97 T HA 0.595 4.946 4.350 0.001 0.000 0.280 97 T C 0.030 174.744 174.700 0.023 0.000 0.990 97 T CA -0.492 61.627 62.100 0.031 0.000 0.960 97 T CB 1.403 70.290 68.868 0.032 0.000 0.939 97 T HN 0.875 nan 8.240 nan 0.000 0.439 98 T N 1.177 115.743 114.554 0.019 0.000 2.848 98 T HA 0.593 4.943 4.350 0.001 0.000 0.285 98 T C -0.550 174.158 174.700 0.013 0.000 0.995 98 T CA -1.178 60.931 62.100 0.015 0.000 0.970 98 T CB 1.128 70.004 68.868 0.013 0.000 0.976 98 T HN 0.454 nan 8.240 nan 0.000 0.441 99 R N 2.436 122.942 120.500 0.011 0.000 2.239 99 R HA 0.702 5.043 4.340 0.001 0.000 0.332 99 R C 0.463 176.767 176.300 0.008 0.000 0.988 99 R CA -0.621 55.484 56.100 0.009 0.000 0.859 99 R CB 1.335 31.640 30.300 0.009 0.000 1.148 99 R HN 0.848 nan 8.270 nan 0.000 0.482 100 A N 2.575 125.400 122.820 0.008 0.000 2.195 100 A HA 0.079 4.400 4.320 0.001 0.000 0.212 100 A C 1.434 179.021 177.584 0.006 0.000 2.368 100 A CA -0.011 52.030 52.037 0.006 0.000 1.424 100 A CB -0.050 18.954 19.000 0.006 0.000 1.095 100 A HN 0.655 nan 8.150 nan 0.000 0.516 101 E N -0.928 119.275 120.200 0.006 0.000 2.206 101 E HA 0.181 4.532 4.350 0.001 0.000 0.195 101 E C 0.932 177.536 176.600 0.007 0.000 0.935 101 E CA -0.212 56.191 56.400 0.006 0.000 0.875 101 E CB 0.345 30.049 29.700 0.006 0.000 0.841 101 E HN 0.364 nan 8.360 nan 0.000 0.477 102 R N 0.120 120.625 120.500 0.008 0.000 2.832 102 R HA 0.366 4.706 4.340 0.001 0.000 0.271 102 R C -1.060 175.246 176.300 0.010 0.000 0.996 102 R CA -0.546 55.559 56.100 0.009 0.000 0.977 102 R CB 1.998 32.304 30.300 0.010 0.000 1.168 102 R HN -0.030 nan 8.270 nan 0.000 0.482 103 T N 2.480 117.041 114.554 0.012 0.000 2.817 103 T HA 0.213 4.564 4.350 0.001 0.000 0.293 103 T C -0.628 174.081 174.700 0.015 0.000 0.964 103 T CA -0.378 61.730 62.100 0.013 0.000 1.085 103 T CB 0.784 69.660 68.868 0.014 0.000 0.921 103 T HN 0.335 nan 8.240 nan 0.000 0.502 104 E N 2.734 122.944 120.200 0.016 0.000 2.256 104 E HA 0.524 4.874 4.350 0.001 0.000 0.267 104 E C -0.393 176.219 176.600 0.021 0.000 0.892 104 E CA -0.879 55.531 56.400 0.017 0.000 0.775 104 E CB 2.555 32.264 29.700 0.014 0.000 1.207 104 E HN 0.467 nan 8.360 nan 0.000 0.420 105 R N 1.092 121.605 120.500 0.022 0.000 2.628 105 R HA 0.446 4.786 4.340 0.001 0.000 0.288 105 R C -0.560 175.754 176.300 0.025 0.000 0.980 105 R CA -0.567 55.551 56.100 0.029 0.000 0.891 105 R CB 2.190 32.512 30.300 0.036 0.000 1.188 105 R HN 0.449 nan 8.270 nan 0.000 0.450 106 E N 2.356 122.577 120.200 0.036 0.000 2.288 106 E HA 0.438 4.789 4.350 0.001 0.000 0.268 106 E C -0.780 175.855 176.600 0.059 0.000 0.885 106 E CA -0.737 55.684 56.400 0.035 0.000 0.767 106 E CB 2.676 32.398 29.700 0.036 0.000 1.220 106 E HN 0.332 nan 8.360 nan 0.000 0.427 107 I N 3.164 123.770 120.570 0.059 0.000 2.339 107 I HA 0.272 4.442 4.170 0.001 0.000 0.290 107 I C -0.625 175.563 176.117 0.118 0.000 0.994 107 I CA -0.780 60.585 61.300 0.108 0.000 1.191 107 I CB 0.859 38.910 38.000 0.084 0.000 1.343 107 I HN 0.279 nan 8.210 nan 0.000 0.458 108 I N 7.481 128.132 120.570 0.135 0.000 2.321 108 I HA 0.419 4.589 4.170 0.001 0.000 0.291 108 I C -0.118 176.085 176.117 0.143 0.000 0.998 108 I CA -0.426 60.953 61.300 0.132 0.000 1.227 108 I CB 1.008 39.077 38.000 0.115 0.000 1.368 108 I HN 0.397 nan 8.210 nan 0.000 0.466 109 L N 5.933 127.239 121.223 0.138 0.000 2.346 109 L HA 0.544 4.885 4.340 0.001 0.000 0.274 109 L C 0.040 176.945 176.870 0.059 0.000 1.007 109 L CA -0.761 54.143 54.840 0.107 0.000 0.818 109 L CB 2.304 44.426 42.059 0.104 0.000 1.284 109 L HN 0.490 nan 8.230 nan 0.000 0.424 110 K N 3.748 124.145 120.400 -0.005 0.000 2.450 110 K HA 0.663 4.983 4.320 0.001 0.000 0.257 110 K C -1.348 175.170 176.600 -0.137 0.000 0.953 110 K CA -0.414 55.788 56.287 -0.141 0.000 0.844 110 K CB 1.435 33.873 32.500 -0.102 0.000 1.103 110 K HN 0.559 nan 8.250 nan 0.000 0.429 111 M N 3.470 122.956 119.600 -0.190 0.000 2.591 111 M HA 0.459 4.940 4.480 0.001 0.000 0.306 111 M C -1.087 175.079 176.300 -0.223 0.000 1.190 111 M CA -0.909 54.291 55.300 -0.167 0.000 0.889 111 M CB 2.438 34.954 32.600 -0.140 0.000 1.728 111 M HN 0.409 nan 8.290 nan 0.000 0.458 112 K N 0.223 120.490 120.400 -0.222 0.000 2.502 112 K HA 0.724 5.044 4.320 0.001 0.000 0.257 112 K C -1.472 174.978 176.600 -0.250 0.000 0.938 112 K CA -1.028 55.101 56.287 -0.264 0.000 0.819 112 K CB 1.962 34.336 32.500 -0.210 0.000 1.333 112 K HN 0.385 nan 8.250 nan 0.000 0.434 113 V N 3.192 122.935 119.914 -0.285 0.000 2.530 113 V HA 0.126 4.247 4.120 0.001 0.000 0.282 113 V C 0.041 176.072 176.094 -0.105 0.000 1.048 113 V CA -0.554 61.639 62.300 -0.179 0.000 0.997 113 V CB 0.647 32.380 31.823 -0.150 0.000 0.987 113 V HN 0.572 nan 8.190 nan 0.000 0.477 114 L N 5.480 126.683 121.223 -0.032 0.000 2.342 114 L HA 0.337 4.677 4.340 0.001 0.000 0.285 114 L C 0.512 177.395 176.870 0.021 0.000 1.095 114 L CA -0.018 54.814 54.840 -0.013 0.000 0.843 114 L CB 0.323 42.384 42.059 0.003 0.000 1.201 114 L HN 0.658 nan 8.230 nan 0.000 0.445 115 E N 2.502 122.702 120.200 -0.001 0.000 2.343 115 E HA 0.130 4.481 4.350 0.001 0.000 0.269 115 E C -0.283 176.331 176.600 0.023 0.000 1.047 115 E CA -0.588 55.824 56.400 0.019 0.000 0.874 115 E CB 0.950 30.658 29.700 0.013 0.000 1.033 115 E HN 0.340 nan 8.360 nan 0.000 0.409 116 E N 2.342 122.565 120.200 0.039 0.000 2.384 116 E HA 0.026 4.376 4.350 0.001 0.000 0.266 116 E C -0.355 176.256 176.600 0.018 0.000 1.012 116 E CA 0.407 56.828 56.400 0.034 0.000 0.901 116 E CB 0.723 30.451 29.700 0.048 0.000 0.967 116 E HN 0.429 nan 8.360 nan 0.000 0.435 117 E N 0.000 120.205 120.200 0.009 0.000 2.725 117 E HA 0.000 4.350 4.350 0.001 0.000 0.291 117 E CA 0.000 56.402 56.400 0.004 0.000 0.976 117 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 117 E HN 0.000 nan 8.360 nan 0.000 0.440