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 2j8i_1_A DATA FIRST_RESID -7 DATA SEQUENCE GLVPRGSHMD VEKLRQLYAA GERDFSIVDL RGAVLENINL SGAILHGAML DATA SEQUENCE DEANLQQANL SRADLSGATL NGADLRGANL SKADLSDAIL DNAILEGAIL DATA SEQUENCE DEAVLN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -7 G C 0.000 174.911 174.900 0.019 0.000 0.946 -7 G CA 0.000 45.112 45.100 0.021 0.000 0.502 -6 L N 1.976 123.212 121.223 0.021 0.000 2.371 -6 L HA 0.492 4.833 4.340 0.002 0.000 0.272 -6 L C 0.468 177.364 176.870 0.043 0.000 1.124 -6 L CA -0.820 54.032 54.840 0.020 0.000 0.816 -6 L CB 1.879 43.948 42.059 0.016 0.000 1.129 -6 L HN -0.151 nan 8.230 nan 0.000 0.448 -5 V N 4.622 124.562 119.914 0.043 0.000 2.405 -5 V HA 0.151 4.272 4.120 0.002 0.000 0.264 -5 V C -1.727 174.413 176.094 0.078 0.000 1.048 -5 V CA -1.406 60.951 62.300 0.094 0.000 0.966 -5 V CB 0.328 32.199 31.823 0.081 0.000 1.015 -5 V HN 0.626 nan 8.190 nan 0.000 0.477 -4 P HA 0.321 nan 4.420 nan 0.000 0.271 -4 P C -0.478 176.849 177.300 0.045 0.000 1.220 -4 P CA -0.062 63.068 63.100 0.050 0.000 0.768 -4 P CB 0.750 32.474 31.700 0.040 0.000 0.848 -3 R N 1.034 121.554 120.500 0.034 0.000 2.771 -3 R HA 0.569 4.910 4.340 0.002 0.000 0.274 -3 R C 0.630 176.944 176.300 0.023 0.000 0.987 -3 R CA -0.341 55.776 56.100 0.028 0.000 0.908 -3 R CB 1.817 32.135 30.300 0.031 0.000 1.213 -3 R HN 0.674 nan 8.270 nan 0.000 0.468 -2 G N 0.519 109.331 108.800 0.020 0.000 2.179 -2 G HA2 -0.306 3.655 3.960 0.002 0.000 0.260 -2 G HA3 -0.306 3.655 3.960 0.002 0.000 0.260 -2 G C -0.186 174.730 174.900 0.027 0.000 0.977 -2 G CA 0.472 45.584 45.100 0.021 0.000 0.641 -2 G HN 0.776 nan 8.290 nan 0.000 0.533 -1 S N -1.325 114.393 115.700 0.030 0.000 2.618 -1 S HA 0.612 5.083 4.470 0.002 0.000 0.277 -1 S C -0.476 174.155 174.600 0.051 0.000 1.138 -1 S CA -0.600 57.629 58.200 0.049 0.000 0.844 -1 S CB 1.772 65.001 63.200 0.049 0.000 1.127 -1 S HN 0.668 nan 8.310 nan 0.000 0.474 0 H N 1.910 120.984 119.070 0.007 0.000 3.091 0 H HA 0.116 4.673 4.556 0.001 0.000 0.289 0 H C -0.091 175.240 175.328 0.004 0.000 0.995 0 H CA 0.442 56.492 56.048 0.003 0.000 1.461 0 H CB 0.206 29.966 29.762 -0.002 0.000 1.510 0 H HN 0.699 nan 8.280 nan 0.000 0.546 1 M N 4.699 124.087 119.600 -0.354 0.000 2.239 1 M HA -0.035 4.446 4.480 0.002 0.000 0.348 1 M C 0.099 176.337 176.300 -0.102 0.000 1.239 1 M CA -0.082 55.112 55.300 -0.177 0.000 1.114 1 M CB 0.282 32.780 32.600 -0.169 0.000 1.641 1 M HN 0.566 nan 8.290 nan 0.000 0.453 2 D N 3.780 124.185 120.400 0.008 0.000 2.371 2 D HA 0.046 4.687 4.640 0.002 0.000 0.256 2 D C 0.858 177.151 176.300 -0.012 0.000 1.193 2 D CA -0.031 53.991 54.000 0.037 0.000 0.881 2 D CB 1.227 42.049 40.800 0.037 0.000 1.143 2 D HN 0.513 nan 8.370 nan 0.000 0.473 3 V N 4.390 124.300 119.914 -0.006 0.000 2.407 3 V HA -0.232 3.889 4.120 0.002 0.000 0.248 3 V C 2.040 178.110 176.094 -0.039 0.000 1.055 3 V CA 1.517 63.790 62.300 -0.044 0.000 1.049 3 V CB -0.330 31.476 31.823 -0.028 0.000 0.662 3 V HN 0.503 nan 8.190 nan 0.000 0.455 4 E N 0.100 120.293 120.200 -0.012 0.000 2.110 4 E HA -0.220 4.131 4.350 0.002 0.000 0.193 4 E C 2.122 178.725 176.600 0.005 0.000 0.988 4 E CA 1.255 57.654 56.400 -0.003 0.000 0.804 4 E CB -0.311 29.393 29.700 0.007 0.000 0.745 4 E HN 0.501 nan 8.360 nan 0.000 0.458 5 K N 0.243 120.648 120.400 0.008 0.000 2.057 5 K HA -0.073 4.248 4.320 0.002 0.000 0.206 5 K C 1.893 178.509 176.600 0.028 0.000 1.050 5 K CA 0.607 56.909 56.287 0.025 0.000 0.935 5 K CB -0.447 32.070 32.500 0.029 0.000 0.715 5 K HN 0.111 nan 8.250 nan 0.000 0.439 6 L N 1.329 122.531 121.223 -0.036 0.000 1.990 6 L HA -0.208 4.133 4.340 0.002 0.000 0.213 6 L C 2.026 178.855 176.870 -0.068 0.000 1.072 6 L CA 1.899 56.656 54.840 -0.137 0.000 0.755 6 L CB -0.486 41.411 42.059 -0.270 0.000 0.889 6 L HN 0.155 nan 8.230 nan 0.000 0.432 7 R N -1.110 119.364 120.500 -0.043 0.000 2.081 7 R HA -0.175 4.166 4.340 0.002 0.000 0.235 7 R C 2.290 178.645 176.300 0.092 0.000 1.131 7 R CA 1.853 57.956 56.100 0.005 0.000 0.960 7 R CB -0.401 29.889 30.300 -0.018 0.000 0.856 7 R HN 0.564 nan 8.270 nan 0.000 0.436 8 Q N 0.412 120.256 119.800 0.074 0.000 2.084 8 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 8 Q C 2.199 178.277 176.000 0.129 0.000 0.978 8 Q CA 1.318 57.174 55.803 0.088 0.000 0.844 8 Q CB -0.095 28.680 28.738 0.062 0.000 0.898 8 Q HN 0.319 nan 8.270 nan 0.000 0.426 9 L N -0.914 120.413 121.223 0.173 0.000 2.027 9 L HA -0.206 4.135 4.340 0.002 0.000 0.206 9 L C 2.318 179.368 176.870 0.300 0.000 1.074 9 L CA 1.266 56.250 54.840 0.239 0.000 0.745 9 L CB -0.527 41.753 42.059 0.368 0.000 0.898 9 L HN 0.258 nan 8.230 nan 0.000 0.433 10 Y N 0.738 121.199 120.300 0.267 0.000 2.151 10 Y HA -0.349 4.202 4.550 0.001 0.000 0.284 10 Y C 2.464 178.435 175.900 0.119 0.000 1.166 10 Y CA 1.571 59.810 58.100 0.232 0.000 1.163 10 Y CB -0.234 38.293 38.460 0.111 0.000 0.974 10 Y HN 0.136 nan 8.280 nan 0.000 0.511 11 A N -0.106 122.862 122.820 0.248 0.000 2.015 11 A HA -0.005 4.316 4.320 0.002 0.000 0.219 11 A C 2.247 179.857 177.584 0.043 0.000 1.163 11 A CA 1.387 53.508 52.037 0.140 0.000 0.646 11 A CB -1.219 17.860 19.000 0.131 0.000 0.806 11 A HN 0.556 nan 8.150 nan 0.000 0.448 12 A N -2.065 120.781 122.820 0.042 0.000 2.167 12 A HA 0.398 4.719 4.320 0.002 0.000 0.214 12 A C 1.784 179.348 177.584 -0.034 0.000 1.151 12 A CA 1.416 53.460 52.037 0.011 0.000 0.735 12 A CB -0.586 18.431 19.000 0.028 0.000 0.802 12 A HN 1.739 nan 8.150 nan 0.000 0.467 13 G N -0.904 107.846 108.800 -0.084 0.000 2.211 13 G HA2 -0.174 3.787 3.960 0.002 0.000 0.201 13 G HA3 -0.174 3.787 3.960 0.002 0.000 0.201 13 G C 0.043 174.846 174.900 -0.162 0.000 0.997 13 G CA 0.240 45.255 45.100 -0.140 0.000 0.652 13 G HN 0.623 nan 8.290 nan 0.000 0.500 14 E N 0.836 120.967 120.200 -0.115 0.000 2.376 14 E HA 0.547 4.898 4.350 0.002 0.000 0.266 14 E C 1.440 177.878 176.600 -0.269 0.000 1.009 14 E CA -0.044 56.246 56.400 -0.184 0.000 0.902 14 E CB 0.426 30.034 29.700 -0.153 0.000 0.972 14 E HN 0.185 nan 8.360 nan 0.000 0.439 15 R N 2.781 123.069 120.500 -0.353 0.000 2.394 15 R HA 0.117 4.458 4.340 0.002 0.000 0.220 15 R C -0.423 175.633 176.300 -0.406 0.000 0.887 15 R CA -0.060 55.894 56.100 -0.244 0.000 1.034 15 R CB 0.160 30.396 30.300 -0.107 0.000 1.179 15 R HN 0.495 nan 8.270 nan 0.000 0.561 16 D N 0.614 120.666 120.400 -0.580 0.000 2.422 16 D HA 0.093 4.734 4.640 0.002 0.000 0.227 16 D C -0.600 175.336 176.300 -0.607 0.000 1.190 16 D CA -0.231 53.517 54.000 -0.419 0.000 0.905 16 D CB -0.013 40.642 40.800 -0.241 0.000 1.034 16 D HN -0.090 nan 8.370 nan 0.000 0.507 17 F N 1.078 121.054 119.950 0.044 0.000 2.908 17 F HA 0.233 4.760 4.527 0.001 0.000 0.328 17 F C 1.125 176.945 175.800 0.035 0.000 1.211 17 F CA -0.655 57.367 58.000 0.036 0.000 1.291 17 F CB -0.052 38.974 39.000 0.042 0.000 0.962 17 F HN 0.018 nan 8.300 nan 0.000 0.505 18 S N 1.726 117.503 115.700 0.128 0.000 2.558 18 S HA 0.098 4.569 4.470 0.002 0.000 0.291 18 S C 1.366 176.022 174.600 0.094 0.000 1.306 18 S CA 0.328 58.600 58.200 0.121 0.000 1.056 18 S CB -0.146 63.119 63.200 0.108 0.000 0.836 18 S HN 0.676 nan 8.310 nan 0.000 0.504 19 I N -1.034 119.573 120.570 0.062 0.000 6.045 19 I HA -0.228 3.943 4.170 0.002 0.000 0.133 19 I C 0.143 176.278 176.117 0.031 0.000 1.812 19 I CA 0.351 61.668 61.300 0.028 0.000 2.105 19 I CB -2.579 35.436 38.000 0.025 0.000 3.414 19 I HN 0.304 nan 8.210 nan 0.000 0.192 20 V N -1.092 118.852 119.914 0.050 0.000 3.051 20 V HA 0.495 4.616 4.120 0.002 0.000 0.306 20 V C 0.552 176.631 176.094 -0.025 0.000 1.083 20 V CA 0.369 62.685 62.300 0.027 0.000 1.104 20 V CB 1.468 33.325 31.823 0.058 0.000 1.027 20 V HN 0.395 nan 8.190 nan 0.000 0.483 21 D N 2.525 122.885 120.400 -0.067 0.000 2.454 21 D HA 0.390 5.031 4.640 0.002 0.000 0.225 21 D C -0.076 176.058 176.300 -0.278 0.000 1.081 21 D CA -0.162 53.779 54.000 -0.097 0.000 0.864 21 D CB 0.756 41.532 40.800 -0.041 0.000 1.040 21 D HN 0.650 nan 8.370 nan 0.000 0.517 22 L N 3.449 124.550 121.223 -0.204 0.000 3.202 22 L HA 0.323 4.664 4.340 0.002 0.000 0.278 22 L C 0.852 177.716 176.870 -0.010 0.000 1.268 22 L CA -0.450 54.247 54.840 -0.237 0.000 1.034 22 L CB 0.204 42.172 42.059 -0.151 0.000 1.407 22 L HN 0.079 nan 8.230 nan 0.000 0.581 23 R N 0.571 121.125 120.500 0.091 0.000 2.484 23 R HA 0.197 4.538 4.340 0.002 0.000 0.293 23 R C 1.300 177.725 176.300 0.208 0.000 1.023 23 R CA 0.900 57.085 56.100 0.141 0.000 1.037 23 R CB 0.352 30.729 30.300 0.129 0.000 0.951 23 R HN 0.394 nan 8.270 nan 0.000 0.418 24 G N 1.703 110.561 108.800 0.097 0.000 2.175 24 G HA2 -0.362 3.599 3.960 0.002 0.000 0.265 24 G HA3 -0.362 3.599 3.960 0.002 0.000 0.265 24 G C 0.296 175.243 174.900 0.078 0.000 0.979 24 G CA 0.282 45.416 45.100 0.056 0.000 0.663 24 G HN 0.859 nan 8.290 nan 0.000 0.533 25 A N -0.467 122.438 122.820 0.141 0.000 2.445 25 A HA 0.584 4.905 4.320 0.002 0.000 0.242 25 A C 0.758 178.366 177.584 0.040 0.000 1.075 25 A CA 0.436 52.550 52.037 0.128 0.000 0.777 25 A CB 0.810 19.861 19.000 0.085 0.000 1.013 25 A HN 1.157 nan 8.150 nan 0.000 0.493 26 V N 3.880 123.810 119.914 0.027 0.000 2.313 26 V HA 0.109 4.230 4.120 0.002 0.000 0.252 26 V C 0.538 176.620 176.094 -0.020 0.000 1.112 26 V CA 0.413 62.713 62.300 -0.001 0.000 0.984 26 V CB -0.480 31.341 31.823 -0.003 0.000 1.157 26 V HN 0.737 nan 8.190 nan 0.000 0.493 27 L N 2.594 123.799 121.223 -0.031 0.000 2.818 27 L HA 0.328 4.669 4.340 0.002 0.000 0.243 27 L C 1.112 177.948 176.870 -0.056 0.000 1.185 27 L CA 0.020 54.826 54.840 -0.057 0.000 0.988 27 L CB 0.250 42.266 42.059 -0.072 0.000 1.292 27 L HN 0.607 nan 8.230 nan 0.000 0.519 28 E N 1.401 121.577 120.200 -0.040 0.000 2.529 28 E HA -0.154 4.197 4.350 0.002 0.000 0.259 28 E C 0.357 176.931 176.600 -0.044 0.000 0.966 28 E CA 0.687 57.065 56.400 -0.036 0.000 0.937 28 E CB 0.106 29.790 29.700 -0.026 0.000 0.923 28 E HN 0.385 nan 8.360 nan 0.000 0.468 29 N N 1.506 120.179 118.700 -0.044 0.000 2.936 29 N HA -0.266 4.475 4.740 0.002 0.000 0.236 29 N C 0.145 175.615 175.510 -0.067 0.000 0.930 29 N CA 0.522 53.544 53.050 -0.046 0.000 0.966 29 N CB -1.084 37.381 38.487 -0.036 0.000 1.090 29 N HN 0.511 nan 8.380 nan 0.000 0.592 30 I N 1.500 122.017 120.570 -0.089 0.000 2.754 30 I HA -0.015 4.156 4.170 0.002 0.000 0.285 30 I C 0.350 176.366 176.117 -0.168 0.000 1.166 30 I CA 0.012 61.231 61.300 -0.136 0.000 1.417 30 I CB 0.437 38.337 38.000 -0.166 0.000 1.382 30 I HN 0.125 nan 8.210 nan 0.000 0.588 31 N N 7.731 126.293 118.700 -0.230 0.000 2.462 31 N HA 0.248 4.989 4.740 0.002 0.000 0.242 31 N C -0.515 174.621 175.510 -0.622 0.000 1.010 31 N CA -0.101 52.784 53.050 -0.276 0.000 0.939 31 N CB 0.633 39.025 38.487 -0.159 0.000 1.127 31 N HN 0.605 nan 8.380 nan 0.000 0.509 32 L N 1.914 122.881 121.223 -0.427 0.000 3.110 32 L HA 0.199 4.540 4.340 0.002 0.000 0.266 32 L C 0.548 177.414 176.870 -0.007 0.000 1.257 32 L CA -0.348 54.244 54.840 -0.412 0.000 1.038 32 L CB 0.037 41.958 42.059 -0.230 0.000 1.395 32 L HN 0.439 nan 8.230 nan 0.000 0.566 33 S N -0.357 115.371 115.700 0.047 0.000 2.546 33 S HA 0.311 4.782 4.470 0.002 0.000 0.290 33 S C 1.398 176.151 174.600 0.255 0.000 1.290 33 S CA 0.379 58.663 58.200 0.141 0.000 1.069 33 S CB 1.084 64.349 63.200 0.109 0.000 0.846 33 S HN 0.617 nan 8.310 nan 0.000 0.495 34 G N 1.653 110.554 108.800 0.169 0.000 2.184 34 G HA2 -0.096 3.865 3.960 0.002 0.000 0.264 34 G HA3 -0.096 3.865 3.960 0.002 0.000 0.264 34 G C 0.342 175.351 174.900 0.182 0.000 0.975 34 G CA 0.037 45.225 45.100 0.147 0.000 0.642 34 G HN 1.770 nan 8.290 nan 0.000 0.536 35 A N 0.153 123.136 122.820 0.272 0.000 2.488 35 A HA 0.608 4.929 4.320 0.002 0.000 0.249 35 A C 0.650 178.369 177.584 0.226 0.000 1.083 35 A CA 0.073 52.314 52.037 0.340 0.000 0.768 35 A CB 0.121 19.382 19.000 0.434 0.000 1.017 35 A HN 0.832 nan 8.150 nan 0.000 0.496 36 I N 2.754 123.435 120.570 0.185 0.000 2.421 36 I HA 0.088 4.259 4.170 0.002 0.000 0.291 36 I C 0.101 176.339 176.117 0.202 0.000 1.089 36 I CA 0.471 61.854 61.300 0.139 0.000 1.354 36 I CB 0.378 38.412 38.000 0.056 0.000 1.413 36 I HN 0.544 nan 8.210 nan 0.000 0.513 37 L N 6.233 127.563 121.223 0.180 0.000 3.218 37 L HA 0.206 4.547 4.340 0.002 0.000 0.279 37 L C 0.232 177.177 176.870 0.125 0.000 1.287 37 L CA -0.499 54.435 54.840 0.158 0.000 1.024 37 L CB -0.286 41.842 42.059 0.114 0.000 1.409 37 L HN 0.567 nan 8.230 nan 0.000 0.580 38 H N 0.877 119.979 119.070 0.053 0.000 3.070 38 H HA 0.247 4.804 4.556 0.001 0.000 0.313 38 H C 1.369 176.716 175.328 0.031 0.000 0.997 38 H CA 0.960 57.028 56.048 0.034 0.000 1.438 38 H CB 0.665 30.442 29.762 0.024 0.000 1.455 38 H HN 0.390 nan 8.280 nan 0.000 0.575 39 G N 2.764 111.290 108.800 -0.457 0.000 2.166 39 G HA2 -0.275 3.686 3.960 0.002 0.000 0.260 39 G HA3 -0.275 3.686 3.960 0.002 0.000 0.260 39 G C 0.461 175.291 174.900 -0.117 0.000 0.986 39 G CA 0.432 45.339 45.100 -0.321 0.000 0.683 39 G HN 0.976 nan 8.290 nan 0.000 0.527 40 A N -0.435 122.350 122.820 -0.058 0.000 2.332 40 A HA 0.781 5.102 4.320 0.002 0.000 0.258 40 A C 0.560 178.129 177.584 -0.026 0.000 1.087 40 A CA 0.145 52.172 52.037 -0.016 0.000 0.802 40 A CB 0.392 19.403 19.000 0.019 0.000 1.042 40 A HN 0.564 nan 8.150 nan 0.000 0.489 41 M N 1.796 121.384 119.600 -0.021 0.000 2.101 41 M HA 0.335 4.816 4.480 0.002 0.000 0.340 41 M C -0.731 175.559 176.300 -0.016 0.000 1.057 41 M CA 0.213 55.503 55.300 -0.016 0.000 0.984 41 M CB 0.952 33.548 32.600 -0.006 0.000 1.560 41 M HN 0.563 nan 8.290 nan 0.000 0.435 42 L N 1.717 122.933 121.223 -0.011 0.000 3.267 42 L HA 0.241 4.582 4.340 0.002 0.000 0.289 42 L C -0.614 176.257 176.870 0.002 0.000 1.260 42 L CA -0.325 54.510 54.840 -0.010 0.000 1.034 42 L CB 0.325 42.374 42.059 -0.017 0.000 1.413 42 L HN 0.574 nan 8.230 nan 0.000 0.594 43 D N 1.630 122.034 120.400 0.007 0.000 2.533 43 D HA 0.007 4.647 4.640 0.002 0.000 0.236 43 D C 0.818 177.126 176.300 0.013 0.000 1.137 43 D CA 0.473 54.478 54.000 0.008 0.000 0.867 43 D CB 0.329 41.135 40.800 0.009 0.000 1.170 43 D HN 0.110 nan 8.370 nan 0.000 0.474 44 E N -1.593 118.612 120.200 0.007 0.000 3.370 44 E HA -0.272 4.079 4.350 0.002 0.000 0.291 44 E C -0.079 176.527 176.600 0.009 0.000 0.916 44 E CA 1.023 57.426 56.400 0.006 0.000 0.981 44 E CB -1.753 27.951 29.700 0.006 0.000 1.498 44 E HN 0.596 nan 8.360 nan 0.000 0.452 45 A N 1.464 124.290 122.820 0.010 0.000 2.445 45 A HA 0.241 4.562 4.320 0.002 0.000 0.242 45 A C 0.574 178.156 177.584 -0.002 0.000 1.075 45 A CA 0.033 52.076 52.037 0.009 0.000 0.777 45 A CB 0.328 19.328 19.000 0.000 0.000 1.013 45 A HN 0.148 nan 8.150 nan 0.000 0.493 46 N N 1.804 120.502 118.700 -0.005 0.000 2.448 46 N HA 0.214 4.955 4.740 0.002 0.000 0.250 46 N C -0.520 174.977 175.510 -0.021 0.000 1.136 46 N CA 0.059 53.102 53.050 -0.012 0.000 0.953 46 N CB -0.108 38.372 38.487 -0.011 0.000 1.251 46 N HN 0.537 nan 8.380 nan 0.000 0.502 47 L N 2.432 123.642 121.223 -0.022 0.000 2.984 47 L HA 0.241 4.582 4.340 0.002 0.000 0.246 47 L C 0.448 177.301 176.870 -0.027 0.000 1.268 47 L CA -0.236 54.585 54.840 -0.030 0.000 1.054 47 L CB 0.012 42.053 42.059 -0.030 0.000 1.393 47 L HN 0.370 nan 8.230 nan 0.000 0.532 48 Q N 0.397 120.183 119.800 -0.023 0.000 2.289 48 Q HA 0.032 4.373 4.340 0.002 0.000 0.273 48 Q C 0.284 176.269 176.000 -0.024 0.000 1.029 48 Q CA 0.115 55.906 55.803 -0.020 0.000 0.896 48 Q CB 0.469 29.197 28.738 -0.017 0.000 1.182 48 Q HN 0.156 nan 8.270 nan 0.000 0.385 49 Q N -0.815 118.973 119.800 -0.021 0.000 2.452 49 Q HA -0.256 4.085 4.340 0.002 0.000 0.248 49 Q C -0.654 175.328 176.000 -0.031 0.000 0.874 49 Q CA 0.862 56.651 55.803 -0.022 0.000 1.208 49 Q CB -1.364 27.361 28.738 -0.020 0.000 1.569 49 Q HN 0.767 nan 8.270 nan 0.000 0.579 50 A N 0.718 123.516 122.820 -0.037 0.000 2.498 50 A HA 0.348 4.669 4.320 0.002 0.000 0.239 50 A C 0.336 177.893 177.584 -0.045 0.000 1.068 50 A CA 0.150 52.155 52.037 -0.052 0.000 0.766 50 A CB 0.321 19.287 19.000 -0.058 0.000 1.003 50 A HN 0.274 nan 8.150 nan 0.000 0.497 51 N N 1.807 120.473 118.700 -0.058 0.000 2.437 51 N HA 0.336 5.077 4.740 0.002 0.000 0.243 51 N C -0.466 175.018 175.510 -0.043 0.000 1.041 51 N CA -0.106 52.919 53.050 -0.041 0.000 0.940 51 N CB 0.321 38.786 38.487 -0.037 0.000 1.133 51 N HN 0.539 nan 8.380 nan 0.000 0.506 52 L N 1.817 123.028 121.223 -0.019 0.000 3.110 52 L HA 0.210 4.551 4.340 0.002 0.000 0.266 52 L C 0.560 177.442 176.870 0.019 0.000 1.257 52 L CA -0.320 54.518 54.840 -0.003 0.000 1.038 52 L CB 0.007 42.063 42.059 -0.005 0.000 1.395 52 L HN 0.441 nan 8.230 nan 0.000 0.566 53 S N -0.029 115.684 115.700 0.021 0.000 2.537 53 S HA 0.195 4.666 4.470 0.002 0.000 0.286 53 S C 0.945 175.572 174.600 0.044 0.000 1.299 53 S CA -0.432 57.785 58.200 0.029 0.000 1.067 53 S CB 0.647 63.862 63.200 0.025 0.000 0.864 53 S HN 0.515 nan 8.310 nan 0.000 0.494 54 R N -0.515 120.009 120.500 0.040 0.000 3.953 54 R HA -0.168 4.173 4.340 0.002 0.000 0.340 54 R C 0.412 176.747 176.300 0.058 0.000 1.195 54 R CA 1.061 57.188 56.100 0.045 0.000 0.929 54 R CB -2.623 27.703 30.300 0.044 0.000 1.402 54 R HN 1.045 nan 8.270 nan 0.000 0.540 55 A N 1.020 123.878 122.820 0.062 0.000 2.440 55 A HA 0.274 4.595 4.320 0.002 0.000 0.251 55 A C 0.061 177.687 177.584 0.071 0.000 1.089 55 A CA 0.004 52.088 52.037 0.079 0.000 0.779 55 A CB 0.396 19.439 19.000 0.072 0.000 1.022 55 A HN 0.195 nan 8.150 nan 0.000 0.492 56 D N 2.508 122.958 120.400 0.084 0.000 2.402 56 D HA 0.249 4.890 4.640 0.002 0.000 0.235 56 D C 0.086 176.448 176.300 0.103 0.000 1.226 56 D CA 0.164 54.215 54.000 0.086 0.000 0.918 56 D CB -0.025 40.823 40.800 0.080 0.000 1.043 56 D HN 0.397 nan 8.370 nan 0.000 0.506 57 L N 2.610 123.882 121.223 0.082 0.000 2.791 57 L HA 0.120 4.461 4.340 0.002 0.000 0.239 57 L C 0.713 177.623 176.870 0.067 0.000 1.203 57 L CA -0.347 54.533 54.840 0.066 0.000 1.002 57 L CB -0.146 41.937 42.059 0.040 0.000 1.295 57 L HN 0.273 nan 8.230 nan 0.000 0.504 58 S N -0.333 115.443 115.700 0.127 0.000 2.537 58 S HA 0.318 4.789 4.470 0.002 0.000 0.286 58 S C 1.405 176.035 174.600 0.050 0.000 1.299 58 S CA 0.104 58.393 58.200 0.148 0.000 1.067 58 S CB 1.006 64.346 63.200 0.233 0.000 0.864 58 S HN 0.563 nan 8.310 nan 0.000 0.494 59 G N 1.569 110.358 108.800 -0.017 0.000 2.166 59 G HA2 -0.084 3.877 3.960 0.002 0.000 0.260 59 G HA3 -0.084 3.877 3.960 0.002 0.000 0.260 59 G C 0.328 175.148 174.900 -0.133 0.000 0.986 59 G CA 0.111 45.141 45.100 -0.117 0.000 0.683 59 G HN 1.602 nan 8.290 nan 0.000 0.527 60 A N -0.049 122.725 122.820 -0.076 0.000 2.322 60 A HA 0.807 5.128 4.320 0.002 0.000 0.269 60 A C 0.760 178.323 177.584 -0.035 0.000 1.094 60 A CA 0.810 52.813 52.037 -0.057 0.000 0.807 60 A CB 0.547 19.534 19.000 -0.023 0.000 1.047 60 A HN 1.566 nan 8.150 nan 0.000 0.487 61 T N -0.407 114.129 114.554 -0.030 0.000 2.794 61 T HA 0.599 4.950 4.350 0.002 0.000 0.280 61 T C -0.272 174.421 174.700 -0.011 0.000 0.987 61 T CA -0.367 61.722 62.100 -0.018 0.000 0.993 61 T CB 0.784 69.643 68.868 -0.016 0.000 0.939 61 T HN 0.331 nan 8.240 nan 0.000 0.449 62 L N 1.840 123.059 121.223 -0.008 0.000 3.366 62 L HA 0.349 4.690 4.340 0.002 0.000 0.304 62 L C -0.102 176.766 176.870 -0.003 0.000 1.292 62 L CA -0.619 54.218 54.840 -0.005 0.000 1.012 62 L CB -0.198 41.858 42.059 -0.005 0.000 1.414 62 L HN 0.555 nan 8.230 nan 0.000 0.603 63 N N 1.446 120.144 118.700 -0.003 0.000 2.365 63 N HA 0.285 5.026 4.740 0.002 0.000 0.265 63 N C 1.422 176.931 175.510 -0.001 0.000 1.288 63 N CA 1.302 54.351 53.050 -0.002 0.000 0.869 63 N CB 0.350 38.836 38.487 -0.001 0.000 1.071 63 N HN 0.391 nan 8.380 nan 0.000 0.480 64 G N 0.493 109.293 108.800 -0.002 0.000 2.180 64 G HA2 -0.279 3.682 3.960 0.002 0.000 0.263 64 G HA3 -0.279 3.682 3.960 0.002 0.000 0.263 64 G C 0.363 175.261 174.900 -0.002 0.000 0.989 64 G CA 0.342 45.441 45.100 -0.002 0.000 0.692 64 G HN 0.921 nan 8.290 nan 0.000 0.526 65 A N -0.249 122.570 122.820 -0.003 0.000 2.445 65 A HA 0.486 4.807 4.320 0.002 0.000 0.242 65 A C 0.432 178.013 177.584 -0.006 0.000 1.075 65 A CA 0.546 52.581 52.037 -0.004 0.000 0.777 65 A CB 0.440 19.437 19.000 -0.006 0.000 1.013 65 A HN 0.414 nan 8.150 nan 0.000 0.493 66 D N 1.985 122.381 120.400 -0.007 0.000 2.456 66 D HA 0.356 4.997 4.640 0.002 0.000 0.219 66 D C -0.235 176.058 176.300 -0.011 0.000 1.126 66 D CA 0.045 54.040 54.000 -0.008 0.000 0.890 66 D CB 0.213 41.008 40.800 -0.009 0.000 1.025 66 D HN 0.362 nan 8.370 nan 0.000 0.511 67 L N 3.627 124.844 121.223 -0.010 0.000 3.017 67 L HA 0.295 4.636 4.340 0.002 0.000 0.255 67 L C 0.923 177.787 176.870 -0.010 0.000 1.247 67 L CA -0.402 54.432 54.840 -0.011 0.000 1.038 67 L CB 0.079 42.133 42.059 -0.009 0.000 1.380 67 L HN 0.061 nan 8.230 nan 0.000 0.548 68 R N 0.481 120.976 120.500 -0.010 0.000 2.484 68 R HA 0.193 4.534 4.340 0.002 0.000 0.293 68 R C 1.285 177.579 176.300 -0.010 0.000 1.023 68 R CA 0.831 56.926 56.100 -0.009 0.000 1.037 68 R CB 0.256 30.551 30.300 -0.008 0.000 0.951 68 R HN 0.398 nan 8.270 nan 0.000 0.418 69 G N 1.638 110.433 108.800 -0.008 0.000 2.168 69 G HA2 -0.352 3.609 3.960 0.002 0.000 0.263 69 G HA3 -0.352 3.609 3.960 0.002 0.000 0.263 69 G C 0.241 175.135 174.900 -0.010 0.000 0.977 69 G CA 0.228 45.323 45.100 -0.009 0.000 0.659 69 G HN 0.843 nan 8.290 nan 0.000 0.533 70 A N -0.277 122.536 122.820 -0.011 0.000 2.388 70 A HA 0.603 4.924 4.320 0.002 0.000 0.257 70 A C 0.436 178.015 177.584 -0.009 0.000 1.095 70 A CA 0.209 52.237 52.037 -0.013 0.000 0.791 70 A CB 0.460 19.451 19.000 -0.015 0.000 1.029 70 A HN 0.631 nan 8.150 nan 0.000 0.489 71 N N 2.041 120.735 118.700 -0.009 0.000 2.462 71 N HA 0.319 5.060 4.740 0.002 0.000 0.242 71 N C -0.413 175.097 175.510 0.000 0.000 1.010 71 N CA -0.174 52.874 53.050 -0.003 0.000 0.939 71 N CB 0.365 38.850 38.487 -0.003 0.000 1.127 71 N HN 0.542 nan 8.380 nan 0.000 0.509 72 L N 1.742 122.967 121.223 0.003 0.000 2.872 72 L HA 0.203 4.544 4.340 0.002 0.000 0.245 72 L C 0.603 177.480 176.870 0.012 0.000 1.211 72 L CA -0.296 54.549 54.840 0.008 0.000 1.013 72 L CB -0.133 41.930 42.059 0.006 0.000 1.326 72 L HN 0.488 nan 8.230 nan 0.000 0.525 73 S N -0.075 115.632 115.700 0.011 0.000 2.533 73 S HA 0.120 4.591 4.470 0.002 0.000 0.282 73 S C 0.859 175.469 174.600 0.017 0.000 1.304 73 S CA -0.357 57.851 58.200 0.013 0.000 1.063 73 S CB 0.690 63.897 63.200 0.011 0.000 0.881 73 S HN 0.448 nan 8.310 nan 0.000 0.493 74 K N -0.300 120.110 120.400 0.016 0.000 3.274 74 K HA -0.227 4.094 4.320 0.002 0.000 0.305 74 K C 0.514 177.128 176.600 0.023 0.000 1.225 74 K CA 0.856 57.154 56.287 0.018 0.000 0.904 74 K CB -2.411 30.100 32.500 0.019 0.000 1.227 74 K HN 0.952 nan 8.250 nan 0.000 0.453 75 A N 1.544 124.379 122.820 0.024 0.000 2.407 75 A HA 0.169 4.490 4.320 0.002 0.000 0.248 75 A C 0.054 177.656 177.584 0.029 0.000 1.082 75 A CA -0.146 51.908 52.037 0.029 0.000 0.785 75 A CB 0.440 19.457 19.000 0.028 0.000 1.020 75 A HN 0.189 nan 8.150 nan 0.000 0.489 76 D N 1.579 122.001 120.400 0.037 0.000 2.347 76 D HA 0.374 5.015 4.640 0.002 0.000 0.235 76 D C 0.123 176.448 176.300 0.042 0.000 1.149 76 D CA 0.076 54.099 54.000 0.039 0.000 0.850 76 D CB 0.566 41.394 40.800 0.046 0.000 1.061 76 D HN 0.384 nan 8.370 nan 0.000 0.487 77 L N 2.241 123.484 121.223 0.033 0.000 2.818 77 L HA 0.176 4.517 4.340 0.002 0.000 0.243 77 L C 0.630 177.517 176.870 0.030 0.000 1.185 77 L CA -0.260 54.597 54.840 0.029 0.000 0.988 77 L CB 0.212 42.283 42.059 0.019 0.000 1.292 77 L HN 0.144 nan 8.230 nan 0.000 0.519 78 S N 1.195 116.918 115.700 0.038 0.000 2.544 78 S HA -0.044 4.427 4.470 0.002 0.000 0.290 78 S C 0.560 175.184 174.600 0.041 0.000 1.276 78 S CA 0.048 58.271 58.200 0.039 0.000 1.075 78 S CB 0.200 63.428 63.200 0.045 0.000 0.849 78 S HN 0.462 nan 8.310 nan 0.000 0.494 79 D N -0.989 119.428 120.400 0.028 0.000 3.046 79 D HA -0.192 4.448 4.640 0.002 0.000 0.210 79 D C 0.310 176.614 176.300 0.006 0.000 1.124 79 D CA 1.366 55.378 54.000 0.020 0.000 0.986 79 D CB -1.522 39.295 40.800 0.030 0.000 1.118 79 D HN 0.711 nan 8.370 nan 0.000 0.416 80 A N 0.080 122.905 122.820 0.008 0.000 2.351 80 A HA 0.524 4.845 4.320 0.002 0.000 0.257 80 A C 0.335 177.917 177.584 -0.002 0.000 1.087 80 A CA -0.090 51.947 52.037 -0.000 0.000 0.798 80 A CB 0.492 19.496 19.000 0.006 0.000 1.033 80 A HN 0.131 nan 8.150 nan 0.000 0.488 81 I N 1.893 122.459 120.570 -0.006 0.000 2.330 81 I HA 0.221 4.392 4.170 0.002 0.000 0.286 81 I C 0.401 176.516 176.117 -0.003 0.000 1.025 81 I CA 0.517 61.814 61.300 -0.005 0.000 1.197 81 I CB 1.175 39.170 38.000 -0.007 0.000 1.358 81 I HN 0.600 nan 8.210 nan 0.000 0.467 82 L N 4.176 125.399 121.223 -0.001 0.000 2.667 82 L HA 0.236 4.577 4.340 0.002 0.000 0.232 82 L C -0.093 176.777 176.870 -0.001 0.000 1.138 82 L CA -0.269 54.570 54.840 -0.001 0.000 0.921 82 L CB -0.260 41.799 42.059 0.001 0.000 1.180 82 L HN 0.475 nan 8.230 nan 0.000 0.487 83 D N 2.480 122.879 120.400 -0.001 0.000 2.819 83 D HA -0.112 4.529 4.640 0.002 0.000 0.236 83 D C 0.641 176.940 176.300 -0.001 0.000 1.181 83 D CA 0.749 54.748 54.000 -0.001 0.000 0.855 83 D CB -0.033 40.766 40.800 -0.001 0.000 1.146 83 D HN 0.175 nan 8.370 nan 0.000 0.540 84 N N -0.562 118.137 118.700 -0.001 0.000 2.878 84 N HA -0.199 4.542 4.740 0.002 0.000 0.247 84 N C -0.176 175.333 175.510 -0.002 0.000 1.021 84 N CA 1.050 54.099 53.050 -0.002 0.000 0.873 84 N CB -1.411 37.075 38.487 -0.002 0.000 1.128 84 N HN 0.544 nan 8.380 nan 0.000 0.571 85 A N 0.645 123.464 122.820 -0.002 0.000 2.371 85 A HA 0.560 4.881 4.320 0.002 0.000 0.257 85 A C 0.749 178.331 177.584 -0.003 0.000 1.089 85 A CA -0.217 51.818 52.037 -0.003 0.000 0.794 85 A CB 0.360 19.358 19.000 -0.003 0.000 1.029 85 A HN 0.269 nan 8.150 nan 0.000 0.488 86 I N 2.345 122.913 120.570 -0.004 0.000 2.312 86 I HA 0.136 4.307 4.170 0.002 0.000 0.291 86 I C 0.168 176.283 176.117 -0.004 0.000 1.031 86 I CA 0.193 61.490 61.300 -0.004 0.000 1.293 86 I CB 0.793 38.790 38.000 -0.004 0.000 1.403 86 I HN 0.573 nan 8.210 nan 0.000 0.484 87 L N 5.807 127.028 121.223 -0.003 0.000 2.857 87 L HA 0.265 4.606 4.340 0.002 0.000 0.249 87 L C 0.410 177.278 176.870 -0.003 0.000 1.172 87 L CA -0.104 54.734 54.840 -0.003 0.000 0.980 87 L CB -0.187 41.871 42.059 -0.001 0.000 1.299 87 L HN 0.580 nan 8.230 nan 0.000 0.535 88 E N 1.085 121.283 120.200 -0.003 0.000 2.417 88 E HA 0.177 4.528 4.350 0.002 0.000 0.261 88 E C 1.154 177.752 176.600 -0.004 0.000 1.000 88 E CA 0.651 57.050 56.400 -0.003 0.000 0.919 88 E CB 0.503 30.201 29.700 -0.003 0.000 0.955 88 E HN 0.356 nan 8.360 nan 0.000 0.455 89 G N 2.346 111.145 108.800 -0.003 0.000 2.184 89 G HA2 -0.349 3.612 3.960 0.002 0.000 0.264 89 G HA3 -0.349 3.612 3.960 0.002 0.000 0.264 89 G C 0.388 175.286 174.900 -0.003 0.000 0.975 89 G CA 0.091 45.189 45.100 -0.003 0.000 0.642 89 G HN 0.787 nan 8.290 nan 0.000 0.536 90 A N -0.246 122.572 122.820 -0.003 0.000 2.388 90 A HA 0.716 5.037 4.320 0.002 0.000 0.257 90 A C 0.371 177.955 177.584 -0.001 0.000 1.095 90 A CA -0.172 51.863 52.037 -0.003 0.000 0.791 90 A CB 0.399 19.397 19.000 -0.003 0.000 1.029 90 A HN 0.752 nan 8.150 nan 0.000 0.489 91 I N 2.676 123.246 120.570 -0.000 0.000 2.291 91 I HA 0.130 4.301 4.170 0.002 0.000 0.290 91 I C 0.437 176.556 176.117 0.003 0.000 1.050 91 I CA 0.197 61.498 61.300 0.002 0.000 1.245 91 I CB 0.886 38.887 38.000 0.002 0.000 1.405 91 I HN 0.619 nan 8.210 nan 0.000 0.478 92 L N 4.243 125.469 121.223 0.004 0.000 2.607 92 L HA 0.161 4.502 4.340 0.002 0.000 0.228 92 L C -0.074 176.800 176.870 0.007 0.000 1.123 92 L CA -0.197 54.647 54.840 0.005 0.000 0.890 92 L CB -0.370 41.692 42.059 0.005 0.000 1.103 92 L HN 0.545 nan 8.230 nan 0.000 0.468 93 D N 1.693 122.097 120.400 0.006 0.000 2.533 93 D HA -0.036 4.605 4.640 0.002 0.000 0.236 93 D C 0.777 177.082 176.300 0.008 0.000 1.137 93 D CA 0.484 54.488 54.000 0.007 0.000 0.867 93 D CB 0.354 41.158 40.800 0.006 0.000 1.170 93 D HN 0.155 nan 8.370 nan 0.000 0.474 94 E N -1.195 119.010 120.200 0.008 0.000 3.370 94 E HA -0.286 4.065 4.350 0.002 0.000 0.291 94 E C -0.188 176.419 176.600 0.012 0.000 0.916 94 E CA 0.696 57.102 56.400 0.010 0.000 0.981 94 E CB -1.157 28.549 29.700 0.010 0.000 1.498 94 E HN 0.596 nan 8.360 nan 0.000 0.452 95 A N 0.895 123.722 122.820 0.012 0.000 2.498 95 A HA 0.333 4.654 4.320 0.002 0.000 0.239 95 A C 0.534 178.127 177.584 0.014 0.000 1.068 95 A CA -0.022 52.024 52.037 0.014 0.000 0.766 95 A CB 0.594 19.601 19.000 0.013 0.000 1.003 95 A HN 0.092 nan 8.150 nan 0.000 0.497 96 V N 3.978 123.902 119.914 0.017 0.000 2.432 96 V HA 0.280 4.401 4.120 0.002 0.000 0.271 96 V C -0.106 175.999 176.094 0.017 0.000 1.046 96 V CA -0.223 62.087 62.300 0.017 0.000 0.945 96 V CB 0.493 32.327 31.823 0.019 0.000 0.992 96 V HN 0.676 nan 8.190 nan 0.000 0.471 97 L N 4.971 126.203 121.223 0.015 0.000 2.319 97 L HA 0.587 4.928 4.340 0.002 0.000 0.267 97 L C 0.121 176.999 176.870 0.014 0.000 1.011 97 L CA -0.334 54.514 54.840 0.014 0.000 0.818 97 L CB 1.966 44.032 42.059 0.011 0.000 1.316 97 L HN 0.686 nan 8.230 nan 0.000 0.432 98 N N 0.000 118.708 118.700 0.014 0.000 1.763 98 N HA 0.000 4.741 4.740 0.002 0.000 0.220 98 N CA 0.000 53.057 53.050 0.012 0.000 0.885 98 N CB 0.000 38.495 38.487 0.014 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667