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 1a19_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKAVINGEQI RSISDLHQTL KKELALPEYY GENLDALWDC LTGWVEYPLV DATA SEQUENCE LEWRQFEQSK QLTENGAESV LQVFREAKAE GADITIILS 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.597 176.600 -0.005 0.000 0.988 1 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 2 K N 1.277 121.665 120.400 -0.019 0.000 2.274 2 K HA 0.602 4.922 4.320 -0.000 0.000 0.262 2 K C -1.120 175.452 176.600 -0.046 0.000 0.961 2 K CA -0.411 55.859 56.287 -0.028 0.000 0.833 2 K CB 2.051 34.536 32.500 -0.025 0.000 1.102 2 K HN 0.231 nan 8.250 nan 0.000 0.436 3 A N 2.284 125.063 122.820 -0.068 0.000 2.374 3 A HA 0.732 5.052 4.320 -0.000 0.000 0.317 3 A C -1.028 176.485 177.584 -0.118 0.000 1.094 3 A CA -0.704 51.273 52.037 -0.101 0.000 0.765 3 A CB 1.371 20.290 19.000 -0.135 0.000 1.268 3 A HN 0.409 nan 8.150 nan 0.000 0.438 4 V N 2.631 122.469 119.914 -0.127 0.000 2.569 4 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 4 V C -0.926 175.064 176.094 -0.174 0.000 1.044 4 V CA -0.050 62.176 62.300 -0.124 0.000 0.874 4 V CB 1.385 33.164 31.823 -0.072 0.000 1.002 4 V HN 0.748 nan 8.190 nan 0.000 0.424 5 I N 4.695 125.119 120.570 -0.243 0.000 2.406 5 I HA 0.481 4.651 4.170 -0.000 0.000 0.290 5 I C -0.698 175.318 176.117 -0.169 0.000 0.999 5 I CA -0.399 60.695 61.300 -0.343 0.000 1.124 5 I CB 2.021 39.529 38.000 -0.820 0.000 1.289 5 I HN 0.697 nan 8.210 nan 0.000 0.441 6 N N 4.803 123.456 118.700 -0.078 0.000 2.511 6 N HA 0.305 5.045 4.740 -0.000 0.000 0.249 6 N C 0.890 176.440 175.510 0.067 0.000 0.971 6 N CA -0.710 52.359 53.050 0.032 0.000 0.938 6 N CB 1.590 40.088 38.487 0.017 0.000 1.131 6 N HN 0.712 nan 8.380 nan 0.000 0.505 7 G N 0.579 109.489 108.800 0.182 0.000 2.601 7 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.214 7 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.214 7 G C 1.030 175.980 174.900 0.083 0.000 1.132 7 G CA 0.292 45.498 45.100 0.176 0.000 0.761 7 G HN 0.629 nan 8.290 nan 0.000 0.550 8 E N 0.056 120.295 120.200 0.064 0.000 2.110 8 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 8 E C 2.383 178.998 176.600 0.026 0.000 0.988 8 E CA 1.156 57.579 56.400 0.038 0.000 0.804 8 E CB 0.084 29.803 29.700 0.032 0.000 0.745 8 E HN 0.648 nan 8.360 nan 0.000 0.458 9 Q N -0.554 119.259 119.800 0.021 0.000 2.392 9 Q HA 0.061 4.401 4.340 -0.000 0.000 0.219 9 Q C 0.775 176.784 176.000 0.015 0.000 0.895 9 Q CA -0.012 55.799 55.803 0.013 0.000 0.929 9 Q CB 0.206 28.945 28.738 0.003 0.000 1.077 9 Q HN 0.178 nan 8.270 nan 0.000 0.532 10 I N 2.983 123.566 120.570 0.022 0.000 2.668 10 I HA -0.047 4.123 4.170 -0.000 0.000 0.309 10 I C 1.391 177.526 176.117 0.030 0.000 1.195 10 I CA 0.275 61.591 61.300 0.028 0.000 1.919 10 I CB -0.104 37.925 38.000 0.047 0.000 1.551 10 I HN -0.099 nan 8.210 nan 0.000 0.908 11 R N 1.812 122.327 120.500 0.024 0.000 2.235 11 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 11 R C 0.508 176.822 176.300 0.025 0.000 1.059 11 R CA 0.591 56.703 56.100 0.020 0.000 0.997 11 R CB 0.077 30.387 30.300 0.017 0.000 0.884 11 R HN 0.688 nan 8.270 nan 0.000 0.462 12 S N -2.250 113.471 115.700 0.035 0.000 2.607 12 S HA 0.204 4.674 4.470 -0.000 0.000 0.273 12 S C 0.444 175.085 174.600 0.068 0.000 1.148 12 S CA -0.936 57.291 58.200 0.045 0.000 0.833 12 S CB 0.962 64.188 63.200 0.043 0.000 1.130 12 S HN 0.001 nan 8.310 nan 0.000 0.470 13 I N 1.453 122.074 120.570 0.085 0.000 2.916 13 I HA 0.064 4.234 4.170 -0.000 0.000 0.267 13 I C 1.789 178.032 176.117 0.209 0.000 1.263 13 I CA 1.322 62.702 61.300 0.133 0.000 1.471 13 I CB -0.259 37.825 38.000 0.140 0.000 1.089 13 I HN 0.704 nan 8.210 nan 0.000 0.468 14 S N -0.169 115.623 115.700 0.153 0.000 2.470 14 S HA -0.043 4.427 4.470 -0.000 0.000 0.222 14 S C 1.531 176.216 174.600 0.142 0.000 1.024 14 S CA 0.459 58.761 58.200 0.170 0.000 0.931 14 S CB -0.183 63.072 63.200 0.091 0.000 0.791 14 S HN 0.485 nan 8.310 nan 0.000 0.513 15 D N 1.851 122.305 120.400 0.090 0.000 2.117 15 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 15 D C 1.910 178.235 176.300 0.041 0.000 0.987 15 D CA 0.647 54.680 54.000 0.055 0.000 0.829 15 D CB -0.391 40.431 40.800 0.035 0.000 0.961 15 D HN 0.286 nan 8.370 nan 0.000 0.460 16 L N 0.500 121.745 121.223 0.037 0.000 2.013 16 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 16 L C 2.438 179.261 176.870 -0.079 0.000 1.073 16 L CA 1.493 56.306 54.840 -0.045 0.000 0.753 16 L CB -0.248 41.779 42.059 -0.053 0.000 0.890 16 L HN 0.253 nan 8.230 nan 0.000 0.432 17 H N -1.620 117.514 119.070 0.108 0.000 2.428 17 H HA -0.138 4.418 4.556 0.000 0.000 0.296 17 H C 2.180 177.589 175.328 0.135 0.000 1.062 17 H CA 1.096 57.258 56.048 0.191 0.000 1.350 17 H CB 0.246 30.166 29.762 0.263 0.000 1.403 17 H HN 0.352 nan 8.280 nan 0.000 0.533 18 Q N 0.250 120.160 119.800 0.183 0.000 2.119 18 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 18 Q C 2.139 178.155 176.000 0.026 0.000 0.972 18 Q CA 1.641 57.504 55.803 0.099 0.000 0.847 18 Q CB 0.021 28.799 28.738 0.066 0.000 0.903 18 Q HN 0.308 nan 8.270 nan 0.000 0.433 19 T N 0.206 114.755 114.554 -0.009 0.000 2.770 19 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 19 T C 1.425 176.065 174.700 -0.100 0.000 1.039 19 T CA 0.682 62.742 62.100 -0.066 0.000 1.142 19 T CB -0.185 68.621 68.868 -0.104 0.000 0.868 19 T HN 0.087 nan 8.240 nan 0.000 0.435 20 L N 1.513 122.668 121.223 -0.113 0.000 2.012 20 L HA -0.013 4.327 4.340 -0.000 0.000 0.210 20 L C 2.414 179.169 176.870 -0.192 0.000 1.073 20 L CA 1.676 56.431 54.840 -0.142 0.000 0.748 20 L CB -0.926 41.060 42.059 -0.121 0.000 0.891 20 L HN 0.193 nan 8.230 nan 0.000 0.431 21 K N -0.224 120.049 120.400 -0.212 0.000 2.059 21 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 21 K C 2.006 178.517 176.600 -0.148 0.000 1.050 21 K CA 1.899 58.038 56.287 -0.248 0.000 0.927 21 K CB 0.045 32.497 32.500 -0.080 0.000 0.714 21 K HN 0.352 nan 8.250 nan 0.000 0.447 22 K N -0.175 120.171 120.400 -0.090 0.000 2.044 22 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 22 K C 1.993 178.555 176.600 -0.064 0.000 1.049 22 K CA 0.901 57.151 56.287 -0.063 0.000 0.945 22 K CB -0.127 32.346 32.500 -0.045 0.000 0.724 22 K HN 0.128 nan 8.250 nan 0.000 0.440 23 E N 1.420 121.572 120.200 -0.081 0.000 2.077 23 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 23 E C 1.970 178.531 176.600 -0.065 0.000 0.989 23 E CA 1.012 57.364 56.400 -0.080 0.000 0.800 23 E CB -0.058 29.574 29.700 -0.113 0.000 0.746 23 E HN 0.333 nan 8.360 nan 0.000 0.452 24 L N -0.068 121.113 121.223 -0.070 0.000 2.607 24 L HA 0.263 4.603 4.340 -0.000 0.000 0.228 24 L C 0.717 177.583 176.870 -0.006 0.000 1.123 24 L CA 0.078 54.896 54.840 -0.037 0.000 0.890 24 L CB -0.115 41.929 42.059 -0.025 0.000 1.103 24 L HN -0.031 nan 8.230 nan 0.000 0.468 25 A N 0.419 123.225 122.820 -0.023 0.000 2.704 25 A HA -0.207 4.113 4.320 -0.000 0.000 0.299 25 A C 0.480 178.106 177.584 0.069 0.000 1.507 25 A CA 0.308 52.361 52.037 0.027 0.000 0.776 25 A CB -1.992 17.052 19.000 0.073 0.000 1.027 25 A HN 0.218 nan 8.150 nan 0.000 0.475 26 L N -0.531 120.598 121.223 -0.157 0.000 2.456 26 L HA 0.296 4.636 4.340 -0.000 0.000 0.266 26 L C -1.358 175.091 176.870 -0.703 0.000 1.258 26 L CA -1.041 53.516 54.840 -0.472 0.000 0.823 26 L CB -0.790 40.888 42.059 -0.634 0.000 1.100 26 L HN 0.271 nan 8.230 nan 0.000 0.531 27 P HA 0.056 nan 4.420 nan 0.000 0.272 27 P C 0.469 177.272 177.300 -0.828 0.000 1.230 27 P CA -0.272 61.957 63.100 -1.452 0.000 0.788 27 P CB 0.421 30.756 31.700 -2.277 0.000 0.949 28 E N 0.754 120.618 120.200 -0.559 0.000 2.160 28 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 28 E C 0.790 177.305 176.600 -0.143 0.000 0.991 28 E CA 1.221 57.494 56.400 -0.211 0.000 0.810 28 E CB -0.225 29.462 29.700 -0.020 0.000 0.742 28 E HN 0.592 nan 8.360 nan 0.000 0.466 29 Y N -2.145 118.099 120.300 -0.094 0.000 2.471 29 Y HA 0.121 4.671 4.550 0.000 0.000 0.286 29 Y C 0.128 175.989 175.900 -0.066 0.000 1.188 29 Y CA -0.880 57.176 58.100 -0.073 0.000 1.286 29 Y CB -1.244 37.169 38.460 -0.078 0.000 1.072 29 Y HN -0.083 nan 8.280 nan 0.000 0.517 30 Y N 3.178 123.264 120.300 -0.356 0.000 2.910 30 Y HA 0.066 4.616 4.550 -0.000 0.000 0.358 30 Y C 1.524 177.365 175.900 -0.098 0.000 1.293 30 Y CA 0.055 58.009 58.100 -0.243 0.000 1.630 30 Y CB 0.596 38.904 38.460 -0.253 0.000 1.178 30 Y HN 0.363 nan 8.280 nan 0.000 0.550 31 G N 4.386 112.853 108.800 -0.556 0.000 2.776 31 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.209 31 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.209 31 G C 0.027 174.503 174.900 -0.707 0.000 1.145 31 G CA 0.337 45.148 45.100 -0.481 0.000 0.791 31 G HN 0.904 nan 8.290 nan 0.000 0.530 32 E N -0.497 118.867 120.200 -1.394 0.000 2.291 32 E HA -0.240 4.110 4.350 -0.000 0.000 0.181 32 E C -0.374 175.642 176.600 -0.974 0.000 1.480 32 E CA 0.763 56.494 56.400 -1.114 0.000 0.674 32 E CB -2.059 27.317 29.700 -0.539 0.000 1.108 32 E HN 0.951 nan 8.360 nan 0.000 0.357 33 N N -1.187 117.108 118.700 -0.676 0.000 2.636 33 N HA 0.301 5.040 4.740 -0.000 0.000 0.261 33 N C 0.437 175.968 175.510 0.035 0.000 1.195 33 N CA -1.003 51.880 53.050 -0.279 0.000 0.902 33 N CB 0.784 39.145 38.487 -0.210 0.000 1.627 33 N HN -0.030 nan 8.380 nan 0.000 0.491 34 L N -0.259 121.050 121.223 0.143 0.000 2.137 34 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 34 L C 1.373 178.348 176.870 0.176 0.000 1.085 34 L CA 1.575 56.531 54.840 0.193 0.000 0.760 34 L CB -0.470 41.675 42.059 0.142 0.000 0.893 34 L HN 0.763 nan 8.230 nan 0.000 0.434 35 D N 0.007 120.469 120.400 0.103 0.000 2.117 35 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 35 D C 2.115 178.516 176.300 0.169 0.000 0.982 35 D CA 1.494 55.564 54.000 0.117 0.000 0.828 35 D CB 0.308 41.136 40.800 0.046 0.000 0.967 35 D HN 0.348 nan 8.370 nan 0.000 0.464 36 A N 0.571 123.453 122.820 0.103 0.000 2.067 36 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 36 A C 2.041 179.814 177.584 0.315 0.000 1.156 36 A CA 0.463 52.578 52.037 0.130 0.000 0.683 36 A CB -0.239 18.697 19.000 -0.108 0.000 0.808 36 A HN 0.204 nan 8.150 nan 0.000 0.455 37 L N -1.076 120.360 121.223 0.355 0.000 2.068 37 L HA -0.029 4.311 4.340 -0.000 0.000 0.204 37 L C 2.221 179.171 176.870 0.133 0.000 1.076 37 L CA 1.726 56.734 54.840 0.280 0.000 0.753 37 L CB -0.673 41.519 42.059 0.222 0.000 0.910 37 L HN 0.662 nan 8.230 nan 0.000 0.439 38 W N 0.830 122.145 121.300 0.024 0.000 2.317 38 W HA -0.303 4.357 4.660 -0.000 0.000 0.318 38 W C 1.945 178.494 176.519 0.050 0.000 1.227 38 W CA 2.180 59.531 57.345 0.009 0.000 1.269 38 W CB -0.323 29.148 29.460 0.019 0.000 1.155 38 W HN 0.287 nan 8.180 nan 0.000 0.484 39 D N -0.100 120.410 120.400 0.182 0.000 2.104 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 39 D C 2.268 178.582 176.300 0.023 0.000 0.994 39 D CA 1.948 56.011 54.000 0.104 0.000 0.830 39 D CB -0.939 39.971 40.800 0.183 0.000 0.959 39 D HN 0.058 nan 8.370 nan 0.000 0.452 40 C N 0.012 119.342 119.300 0.051 0.000 2.422 40 C HA -0.084 4.376 4.460 -0.000 0.000 0.279 40 C C 2.508 177.498 174.990 -0.000 0.000 1.305 40 C CA 0.110 59.157 59.018 0.049 0.000 1.757 40 C CB -0.796 26.934 27.740 -0.016 0.000 1.962 40 C HN 0.313 nan 8.230 nan 0.000 0.499 41 L N 0.956 122.108 121.223 -0.118 0.000 2.156 41 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 41 L C 2.534 179.317 176.870 -0.145 0.000 1.095 41 L CA 2.139 56.897 54.840 -0.137 0.000 0.770 41 L CB -1.047 40.826 42.059 -0.311 0.000 0.914 41 L HN 0.488 nan 8.230 nan 0.000 0.439 42 T N -4.446 109.936 114.554 -0.286 0.000 3.244 42 T HA 0.471 4.821 4.350 -0.000 0.000 0.254 42 T C 1.055 175.734 174.700 -0.034 0.000 1.024 42 T CA 0.381 62.355 62.100 -0.210 0.000 0.920 42 T CB 0.193 68.856 68.868 -0.341 0.000 1.042 42 T HN 0.317 nan 8.240 nan 0.000 0.572 43 G N -0.596 108.210 108.800 0.011 0.000 4.187 43 G HA2 0.011 3.971 3.960 -0.000 0.000 0.174 43 G HA3 0.011 3.971 3.960 -0.000 0.000 0.174 43 G C 0.840 175.777 174.900 0.062 0.000 0.947 43 G CA 0.106 45.236 45.100 0.050 0.000 0.940 43 G HN 0.307 nan 8.290 nan 0.000 0.410 44 W N 2.106 123.352 121.300 -0.090 0.000 2.501 44 W HA 0.293 4.953 4.660 -0.000 0.000 0.309 44 W C 0.478 176.891 176.519 -0.177 0.000 1.165 44 W CA 0.998 58.282 57.345 -0.103 0.000 1.381 44 W CB -0.280 29.128 29.460 -0.086 0.000 1.142 44 W HN -0.091 nan 8.180 nan 0.000 0.509 45 V N 3.306 123.226 119.914 0.009 0.000 2.788 45 V HA -0.128 3.992 4.120 -0.000 0.000 0.307 45 V C 0.465 176.229 176.094 -0.550 0.000 1.069 45 V CA 0.625 62.785 62.300 -0.233 0.000 1.173 45 V CB 0.679 32.339 31.823 -0.271 0.000 0.925 45 V HN 0.060 nan 8.190 nan 0.000 0.492 46 E N 4.454 124.371 120.200 -0.472 0.000 2.134 46 E HA 0.281 4.631 4.350 -0.000 0.000 0.278 46 E C -1.642 174.728 176.600 -0.384 0.000 0.959 46 E CA -0.504 55.650 56.400 -0.410 0.000 0.783 46 E CB 0.988 30.545 29.700 -0.238 0.000 1.095 46 E HN 0.564 nan 8.360 nan 0.000 0.399 47 Y N 2.763 123.044 120.300 -0.032 0.000 2.432 47 Y HA 0.379 4.929 4.550 0.000 0.000 0.322 47 Y C -1.647 174.238 175.900 -0.024 0.000 1.246 47 Y CA -2.355 55.733 58.100 -0.020 0.000 1.268 47 Y CB 0.019 38.469 38.460 -0.016 0.000 1.276 47 Y HN 0.500 nan 8.280 nan 0.000 0.499 48 P HA 0.239 nan 4.420 nan 0.000 0.269 48 P C -1.387 176.016 177.300 0.173 0.000 1.209 48 P CA -0.266 62.933 63.100 0.166 0.000 0.776 48 P CB 0.548 32.291 31.700 0.071 0.000 0.876 49 L N 3.033 124.381 121.223 0.208 0.000 2.438 49 L HA 0.627 4.967 4.340 -0.000 0.000 0.270 49 L C -1.335 175.581 176.870 0.076 0.000 0.972 49 L CA -0.881 54.054 54.840 0.158 0.000 0.831 49 L CB 2.207 44.435 42.059 0.282 0.000 1.273 49 L HN 0.196 nan 8.230 nan 0.000 0.405 50 V N 6.568 126.497 119.914 0.024 0.000 2.378 50 V HA 0.595 4.715 4.120 -0.000 0.000 0.288 50 V C -1.326 174.744 176.094 -0.040 0.000 1.016 50 V CA -0.521 61.776 62.300 -0.006 0.000 0.840 50 V CB 1.558 33.377 31.823 -0.006 0.000 0.994 50 V HN 0.830 nan 8.190 nan 0.000 0.431 51 L N 5.862 127.041 121.223 -0.073 0.000 2.265 51 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 51 L C -0.131 176.694 176.870 -0.074 0.000 1.033 51 L CA 0.078 54.837 54.840 -0.135 0.000 0.814 51 L CB 1.412 43.293 42.059 -0.296 0.000 1.203 51 L HN 0.901 nan 8.230 nan 0.000 0.423 52 E N 5.338 125.503 120.200 -0.058 0.000 2.113 52 E HA 0.132 4.482 4.350 -0.000 0.000 0.273 52 E C -1.640 174.997 176.600 0.062 0.000 0.924 52 E CA -0.674 55.732 56.400 0.010 0.000 0.764 52 E CB 0.748 30.449 29.700 0.002 0.000 1.104 52 E HN 0.671 nan 8.360 nan 0.000 0.406 53 W N 7.629 128.905 121.300 -0.041 0.000 2.309 53 W HA 0.303 4.963 4.660 0.000 0.000 0.332 53 W C -0.627 175.926 176.519 0.057 0.000 0.962 53 W CA -0.995 56.365 57.345 0.024 0.000 1.497 53 W CB 0.532 30.031 29.460 0.066 0.000 1.308 53 W HN 0.584 nan 8.180 nan 0.000 0.384 54 R N 3.633 124.325 120.500 0.319 0.000 2.442 54 R HA 0.050 4.390 4.340 -0.000 0.000 0.291 54 R C 0.313 176.781 176.300 0.281 0.000 1.069 54 R CA -0.216 56.019 56.100 0.224 0.000 1.022 54 R CB 0.501 30.873 30.300 0.121 0.000 0.976 54 R HN 0.322 nan 8.270 nan 0.000 0.443 55 Q N 1.298 121.217 119.800 0.198 0.000 2.453 55 Q HA -0.218 4.122 4.340 -0.000 0.000 0.330 55 Q C 0.128 176.245 176.000 0.196 0.000 1.417 55 Q CA 0.229 56.128 55.803 0.160 0.000 0.902 55 Q CB -1.561 27.244 28.738 0.112 0.000 1.154 55 Q HN 0.688 nan 8.270 nan 0.000 0.395 56 F N 0.247 120.192 119.950 -0.008 0.000 2.373 56 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 56 F C 1.768 177.481 175.800 -0.145 0.000 1.080 56 F CA 1.769 59.620 58.000 -0.248 0.000 1.417 56 F CB 0.320 39.008 39.000 -0.519 0.000 1.070 56 F HN 0.321 nan 8.300 nan 0.000 0.546 57 E N 0.506 120.693 120.200 -0.021 0.000 2.012 57 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 57 E C 2.162 178.689 176.600 -0.121 0.000 1.007 57 E CA 1.583 57.941 56.400 -0.070 0.000 0.816 57 E CB -0.545 29.154 29.700 -0.001 0.000 0.762 57 E HN 0.345 nan 8.360 nan 0.000 0.451 58 Q N 0.220 119.987 119.800 -0.056 0.000 1.985 58 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 58 Q C 2.288 178.239 176.000 -0.082 0.000 0.996 58 Q CA 2.317 58.095 55.803 -0.043 0.000 0.851 58 Q CB -1.120 27.620 28.738 0.003 0.000 0.921 58 Q HN 0.405 nan 8.270 nan 0.000 0.418 59 S N -0.301 115.360 115.700 -0.065 0.000 2.461 59 S HA -0.252 4.218 4.470 -0.000 0.000 0.246 59 S C 1.723 176.181 174.600 -0.236 0.000 1.007 59 S CA 1.674 59.842 58.200 -0.052 0.000 0.976 59 S CB -0.132 63.185 63.200 0.196 0.000 0.763 59 S HN 0.221 nan 8.310 nan 0.000 0.508 60 K N 1.915 122.069 120.400 -0.410 0.000 2.078 60 K HA 0.042 4.362 4.320 -0.000 0.000 0.203 60 K C 2.504 178.990 176.600 -0.191 0.000 1.043 60 K CA 1.513 57.538 56.287 -0.436 0.000 0.960 60 K CB -0.675 31.503 32.500 -0.537 0.000 0.761 60 K HN 0.721 nan 8.250 nan 0.000 0.448 61 Q N -0.014 119.703 119.800 -0.138 0.000 2.046 61 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 61 Q C 0.998 176.970 176.000 -0.047 0.000 0.975 61 Q CA 0.806 56.566 55.803 -0.072 0.000 0.836 61 Q CB -0.317 28.389 28.738 -0.052 0.000 0.896 61 Q HN 0.105 nan 8.270 nan 0.000 0.428 62 L N 2.756 123.954 121.223 -0.042 0.000 2.801 62 L HA 0.092 4.432 4.340 -0.000 0.000 0.250 62 L C 0.252 177.117 176.870 -0.009 0.000 1.222 62 L CA 1.198 56.027 54.840 -0.018 0.000 1.054 62 L CB -0.988 41.066 42.059 -0.009 0.000 1.330 62 L HN 0.575 nan 8.230 nan 0.000 0.426 63 T N -5.327 109.218 114.554 -0.015 0.000 3.839 63 T HA 0.159 4.509 4.350 -0.000 0.000 0.319 63 T C 0.447 175.150 174.700 0.006 0.000 0.904 63 T CA -0.360 61.743 62.100 0.005 0.000 0.986 63 T CB 0.029 68.905 68.868 0.013 0.000 1.188 63 T HN 0.241 nan 8.240 nan 0.000 0.550 64 E N 2.170 122.368 120.200 -0.003 0.000 2.722 64 E HA -0.268 4.082 4.350 -0.000 0.000 0.265 64 E C 0.478 177.078 176.600 -0.001 0.000 1.081 64 E CA 0.537 56.938 56.400 0.001 0.000 0.781 64 E CB -1.864 27.843 29.700 0.013 0.000 1.372 64 E HN 0.509 nan 8.360 nan 0.000 0.423 65 N N -2.237 116.451 118.700 -0.020 0.000 2.800 65 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 65 N C 0.790 176.304 175.510 0.006 0.000 1.078 65 N CA 1.118 54.153 53.050 -0.025 0.000 0.804 65 N CB -1.220 37.262 38.487 -0.007 0.000 1.135 65 N HN 0.590 nan 8.380 nan 0.000 0.565 66 G N -0.829 107.985 108.800 0.023 0.000 2.848 66 G HA2 0.265 4.225 3.960 -0.000 0.000 0.208 66 G HA3 0.265 4.225 3.960 -0.000 0.000 0.208 66 G C 1.412 176.376 174.900 0.107 0.000 1.152 66 G CA 0.946 46.088 45.100 0.069 0.000 0.789 66 G HN 0.485 nan 8.290 nan 0.000 0.531 67 A N 0.457 123.312 122.820 0.059 0.000 2.072 67 A HA 0.216 4.536 4.320 -0.000 0.000 0.216 67 A C 1.993 179.706 177.584 0.214 0.000 1.156 67 A CA 1.490 53.605 52.037 0.129 0.000 0.701 67 A CB -0.033 18.874 19.000 -0.154 0.000 0.816 67 A HN 0.320 nan 8.150 nan 0.000 0.458 68 E N 0.858 121.153 120.200 0.158 0.000 2.152 68 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 68 E C 2.064 178.776 176.600 0.188 0.000 0.983 68 E CA 1.551 58.083 56.400 0.220 0.000 0.818 68 E CB -0.164 29.622 29.700 0.143 0.000 0.758 68 E HN 0.614 nan 8.360 nan 0.000 0.467 69 S N -0.700 115.101 115.700 0.169 0.000 2.371 69 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 69 S C 2.134 176.861 174.600 0.211 0.000 1.029 69 S CA 0.875 59.169 58.200 0.156 0.000 0.978 69 S CB -0.538 62.739 63.200 0.128 0.000 0.833 69 S HN 0.113 nan 8.310 nan 0.000 0.466 70 V N 2.489 122.569 119.914 0.277 0.000 2.233 70 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 70 V C 2.418 178.805 176.094 0.489 0.000 1.050 70 V CA 1.962 64.474 62.300 0.354 0.000 1.010 70 V CB -0.810 31.278 31.823 0.442 0.000 0.637 70 V HN 0.447 nan 8.190 nan 0.000 0.444 71 L N 0.113 121.669 121.223 0.556 0.000 2.129 71 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 71 L C 2.322 179.396 176.870 0.340 0.000 1.087 71 L CA 2.350 57.490 54.840 0.501 0.000 0.757 71 L CB -0.868 41.259 42.059 0.113 0.000 0.896 71 L HN 0.429 nan 8.230 nan 0.000 0.434 72 Q N -1.229 118.714 119.800 0.238 0.000 2.230 72 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 72 Q C 2.005 178.129 176.000 0.207 0.000 0.963 72 Q CA 1.588 57.496 55.803 0.174 0.000 0.866 72 Q CB -0.172 28.638 28.738 0.119 0.000 0.931 72 Q HN 0.440 nan 8.270 nan 0.000 0.452 73 V N -0.014 120.031 119.914 0.219 0.000 2.358 73 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 73 V C 1.610 177.824 176.094 0.201 0.000 1.047 73 V CA 1.559 63.994 62.300 0.225 0.000 1.035 73 V CB -0.549 31.342 31.823 0.114 0.000 0.658 73 V HN 0.336 nan 8.190 nan 0.000 0.452 74 F N 0.178 120.266 119.950 0.230 0.000 2.146 74 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 74 F C 2.552 178.428 175.800 0.128 0.000 1.096 74 F CA 1.181 59.280 58.000 0.165 0.000 1.275 74 F CB -0.422 38.678 39.000 0.168 0.000 1.008 74 F HN -0.030 nan 8.300 nan 0.000 0.480 75 R N 0.215 120.898 120.500 0.305 0.000 2.189 75 R HA -0.095 4.245 4.340 -0.000 0.000 0.223 75 R C 1.826 178.229 176.300 0.171 0.000 1.092 75 R CA 0.770 56.979 56.100 0.182 0.000 0.989 75 R CB -0.369 30.006 30.300 0.126 0.000 0.876 75 R HN 0.304 nan 8.270 nan 0.000 0.457 76 E N 0.420 120.765 120.200 0.241 0.000 2.102 76 E HA 0.053 4.403 4.350 -0.000 0.000 0.190 76 E C 1.927 178.728 176.600 0.335 0.000 0.971 76 E CA 0.871 57.454 56.400 0.304 0.000 0.821 76 E CB -0.092 29.852 29.700 0.408 0.000 0.777 76 E HN 0.176 nan 8.360 nan 0.000 0.460 77 A N 1.710 124.674 122.820 0.240 0.000 1.883 77 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 77 A C 2.165 179.738 177.584 -0.018 0.000 1.186 77 A CA 1.966 53.980 52.037 -0.040 0.000 0.624 77 A CB -0.461 18.452 19.000 -0.145 0.000 0.822 77 A HN 0.134 nan 8.150 nan 0.000 0.444 78 K N -0.588 119.826 120.400 0.023 0.000 2.044 78 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 78 K C 2.277 178.880 176.600 0.005 0.000 1.049 78 K CA 1.318 57.596 56.287 -0.015 0.000 0.927 78 K CB -0.354 32.162 32.500 0.026 0.000 0.713 78 K HN 0.442 nan 8.250 nan 0.000 0.443 79 A N 1.232 124.087 122.820 0.058 0.000 1.851 79 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 79 A C 1.962 179.584 177.584 0.063 0.000 1.195 79 A CA 2.011 54.086 52.037 0.063 0.000 0.622 79 A CB -0.743 18.311 19.000 0.091 0.000 0.831 79 A HN 0.322 nan 8.150 nan 0.000 0.444 80 E N -1.534 118.731 120.200 0.108 0.000 2.171 80 E HA 0.000 4.350 4.350 -0.000 0.000 0.197 80 E C 1.477 178.099 176.600 0.038 0.000 0.997 80 E CA 1.728 58.191 56.400 0.106 0.000 0.810 80 E CB -0.217 29.594 29.700 0.184 0.000 0.738 80 E HN 0.753 nan 8.360 nan 0.000 0.467 81 G N -2.017 106.777 108.800 -0.009 0.000 3.617 81 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 81 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 81 G C 0.238 175.055 174.900 -0.137 0.000 0.967 81 G CA -0.140 44.930 45.100 -0.051 0.000 0.878 81 G HN 0.475 nan 8.290 nan 0.000 0.439 82 A N 1.079 123.762 122.820 -0.228 0.000 2.616 82 A HA 0.311 4.631 4.320 -0.000 0.000 0.234 82 A C 0.374 177.654 177.584 -0.507 0.000 1.024 82 A CA 1.193 52.902 52.037 -0.546 0.000 0.758 82 A CB 0.058 18.655 19.000 -0.671 0.000 0.939 82 A HN 0.346 nan 8.150 nan 0.000 0.510 83 D N 2.563 122.584 120.400 -0.632 0.000 2.517 83 D HA 0.368 5.008 4.640 -0.000 0.000 0.220 83 D C -0.475 175.676 176.300 -0.248 0.000 1.158 83 D CA 0.213 54.032 54.000 -0.302 0.000 0.992 83 D CB -0.292 40.426 40.800 -0.138 0.000 1.058 83 D HN 0.408 nan 8.370 nan 0.000 0.516 84 I N 1.423 121.889 120.570 -0.174 0.000 2.530 84 I HA 0.228 4.398 4.170 -0.000 0.000 0.297 84 I C 0.206 176.312 176.117 -0.017 0.000 1.011 84 I CA -0.688 60.585 61.300 -0.045 0.000 1.107 84 I CB 2.399 40.407 38.000 0.013 0.000 1.285 84 I HN -0.047 nan 8.210 nan 0.000 0.436 85 T N 6.445 120.997 114.554 -0.002 0.000 2.824 85 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 85 T C -0.361 174.328 174.700 -0.018 0.000 0.993 85 T CA -0.326 61.768 62.100 -0.010 0.000 0.967 85 T CB 1.197 70.060 68.868 -0.008 0.000 0.960 85 T HN 0.269 nan 8.240 nan 0.000 0.441 86 I N 4.051 124.609 120.570 -0.020 0.000 2.382 86 I HA 0.442 4.612 4.170 -0.000 0.000 0.285 86 I C -0.670 175.432 176.117 -0.025 0.000 1.007 86 I CA -0.700 60.583 61.300 -0.028 0.000 1.142 86 I CB 1.293 39.277 38.000 -0.027 0.000 1.289 86 I HN 0.474 nan 8.210 nan 0.000 0.453 87 I N 7.079 127.642 120.570 -0.011 0.000 2.307 87 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 87 I C -0.455 175.672 176.117 0.017 0.000 1.021 87 I CA -0.423 60.875 61.300 -0.003 0.000 1.224 87 I CB 1.039 39.042 38.000 0.005 0.000 1.376 87 I HN 0.352 nan 8.210 nan 0.000 0.470 88 L N 7.269 128.479 121.223 -0.023 0.000 2.397 88 L HA 0.306 4.646 4.340 -0.000 0.000 0.263 88 L C 0.658 177.531 176.870 0.005 0.000 1.136 88 L CA 0.116 54.931 54.840 -0.042 0.000 1.019 88 L CB -0.590 41.364 42.059 -0.174 0.000 1.352 88 L HN 0.672 nan 8.230 nan 0.000 0.420 89 S N 0.000 115.736 115.700 0.060 0.000 2.498 89 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 89 S CA 0.000 58.234 58.200 0.058 0.000 1.107 89 S CB 0.000 63.232 63.200 0.054 0.000 0.593 89 S HN 0.000 nan 8.310 nan 0.000 0.517