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 1tbr_1_R DATA FIRST_RESID 1 DATA SEQUENCE EGGEPcAcPH ALHRVcGSDG ETYSNPcTLN cAKFNGKPEL VKVHDGPcEP DATA SEQUENCE DEDEDVcQEc DGDEYKPVcG SDDITYDNNc RLEcASISSS PGVELKHEGP DATA SEQUENCE cRT 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.626 176.600 0.043 0.000 1.382 1 E CA 0.000 56.435 56.400 0.058 0.000 0.976 1 E CB 0.000 29.768 29.700 0.113 0.000 0.812 2 G N -0.646 108.177 108.800 0.037 0.000 3.048 2 G HA2 0.387 4.358 3.960 0.017 0.000 0.151 2 G HA3 0.387 4.358 3.960 0.017 0.000 0.151 2 G C 0.624 175.544 174.900 0.033 0.000 1.803 2 G CA 0.456 45.571 45.100 0.026 0.000 1.047 2 G HN 0.578 nan 8.290 nan 0.000 0.513 3 G N -1.336 107.481 108.800 0.028 0.000 2.853 3 G HA2 0.075 4.045 3.960 0.017 0.000 0.202 3 G HA3 0.075 4.045 3.960 0.017 0.000 0.202 3 G C 1.346 176.266 174.900 0.032 0.000 1.118 3 G CA 1.088 46.204 45.100 0.026 0.000 0.831 3 G HN 0.562 nan 8.290 nan 0.000 0.613 4 E N 1.097 121.316 120.200 0.032 0.000 2.113 4 E HA -0.216 4.144 4.350 0.017 0.000 0.210 4 E C -0.157 176.482 176.600 0.065 0.000 1.040 4 E CA 2.022 58.445 56.400 0.038 0.000 0.847 4 E CB -0.513 29.207 29.700 0.033 0.000 0.755 4 E HN 0.321 nan 8.360 nan 0.000 0.459 5 P HA -0.092 nan 4.420 nan 0.000 0.217 5 P C 0.869 178.199 177.300 0.050 0.000 1.150 5 P CA 1.175 64.378 63.100 0.172 0.000 0.832 5 P CB 0.129 32.063 31.700 0.389 0.000 0.787 6 c N -1.715 116.910 118.600 0.042 0.000 2.791 6 c HA 0.503 5.084 4.570 0.017 0.000 0.270 6 c C 1.273 175.361 174.090 -0.003 0.000 1.257 6 c CA -0.791 55.546 56.329 0.013 0.000 1.699 6 c CB -1.601 40.925 42.510 0.026 0.000 1.904 6 c HN 0.156 nan 8.230 nan 0.000 0.603 7 A N 0.424 123.240 122.820 -0.006 0.000 2.410 7 A HA 0.471 4.802 4.320 0.017 0.000 0.292 7 A C -0.147 177.404 177.584 -0.055 0.000 1.232 7 A CA 0.312 52.329 52.037 -0.033 0.000 0.893 7 A CB -0.453 18.534 19.000 -0.023 0.000 1.131 7 A HN 0.620 nan 8.150 nan 0.000 0.530 8 c N 3.614 122.158 118.600 -0.093 0.000 2.563 8 c HA 0.647 5.227 4.570 0.017 0.000 0.314 8 c C -2.268 171.704 174.090 -0.197 0.000 1.199 8 c CA -0.901 55.368 56.329 -0.100 0.000 1.564 8 c CB 1.469 43.952 42.510 -0.046 0.000 2.173 8 c HN 0.777 nan 8.230 nan 0.000 0.485 9 P HA 0.228 nan 4.420 nan 0.000 0.275 9 P C -0.115 177.147 177.300 -0.063 0.000 1.227 9 P CA -0.110 62.911 63.100 -0.132 0.000 0.781 9 P CB 0.318 31.987 31.700 -0.051 0.000 0.906 10 H N 0.565 119.642 119.070 0.012 0.000 2.930 10 H HA 0.383 4.949 4.556 0.017 0.000 0.307 10 H C 0.455 175.796 175.328 0.021 0.000 1.247 10 H CA -0.147 55.910 56.048 0.015 0.000 1.181 10 H CB -0.766 29.004 29.762 0.012 0.000 1.390 10 H HN 0.337 nan 8.280 nan 0.000 0.549 11 A N 0.609 123.510 122.820 0.135 0.000 2.294 11 A HA 0.562 4.892 4.320 0.017 0.000 0.330 11 A C -0.065 177.583 177.584 0.106 0.000 1.133 11 A CA -0.668 51.431 52.037 0.103 0.000 0.836 11 A CB 1.045 20.097 19.000 0.088 0.000 1.190 11 A HN 0.361 nan 8.150 nan 0.000 0.492 12 L N 0.783 122.062 121.223 0.093 0.000 2.307 12 L HA 0.455 4.805 4.340 0.017 0.000 0.282 12 L C -0.134 176.816 176.870 0.133 0.000 1.051 12 L CA 0.015 54.909 54.840 0.089 0.000 0.804 12 L CB 1.094 43.179 42.059 0.043 0.000 1.197 12 L HN 0.973 nan 8.230 nan 0.000 0.431 13 H N 2.796 121.882 119.070 0.028 0.000 3.225 13 H HA 0.232 4.796 4.556 0.014 0.000 0.205 13 H C -0.619 174.727 175.328 0.031 0.000 1.314 13 H CA -0.579 55.484 56.048 0.026 0.000 1.336 13 H CB 0.218 29.993 29.762 0.022 0.000 2.276 13 H HN 0.466 nan 8.280 nan 0.000 0.535 14 R N 0.732 121.270 120.500 0.064 0.000 2.638 14 R HA 0.285 4.635 4.340 0.017 0.000 0.268 14 R C -0.110 176.233 176.300 0.073 0.000 1.006 14 R CA 0.748 56.886 56.100 0.063 0.000 1.088 14 R CB 0.629 30.942 30.300 0.023 0.000 0.950 14 R HN 0.199 nan 8.270 nan 0.000 0.419 15 V N -1.268 118.695 119.914 0.080 0.000 3.188 15 V HA 0.497 4.628 4.120 0.017 0.000 0.305 15 V C -0.941 175.151 176.094 -0.003 0.000 1.232 15 V CA -1.265 61.064 62.300 0.048 0.000 1.043 15 V CB 2.059 33.922 31.823 0.066 0.000 1.068 15 V HN 0.938 nan 8.190 nan 0.000 0.439 16 c N 2.109 120.604 118.600 -0.174 0.000 2.298 16 c HA 0.920 5.500 4.570 0.017 0.000 0.323 16 c C 0.845 174.841 174.090 -0.158 0.000 1.284 16 c CA 0.635 56.813 56.329 -0.251 0.000 1.577 16 c CB -0.284 41.811 42.510 -0.691 0.000 2.249 16 c HN 1.548 nan 8.230 nan 0.000 0.497 17 G N 3.559 112.390 108.800 0.052 0.000 2.488 17 G HA2 0.411 4.381 3.960 0.017 0.000 0.318 17 G HA3 0.411 4.381 3.960 0.017 0.000 0.318 17 G C 0.937 175.858 174.900 0.034 0.000 1.188 17 G CA 0.318 45.452 45.100 0.057 0.000 0.944 17 G HN 1.273 nan 8.290 nan 0.000 0.495 18 S N -0.138 115.569 115.700 0.012 0.000 2.423 18 S HA -0.233 4.248 4.470 0.017 0.000 0.238 18 S C 1.458 176.080 174.600 0.038 0.000 1.028 18 S CA 1.995 60.206 58.200 0.017 0.000 1.000 18 S CB -0.341 62.861 63.200 0.004 0.000 0.797 18 S HN 0.683 nan 8.310 nan 0.000 0.487 19 D N 0.718 121.159 120.400 0.069 0.000 2.349 19 D HA 0.281 4.932 4.640 0.017 0.000 0.224 19 D C 1.300 177.631 176.300 0.052 0.000 1.029 19 D CA 0.487 54.529 54.000 0.069 0.000 0.879 19 D CB -0.994 39.867 40.800 0.102 0.000 0.906 19 D HN 0.617 nan 8.370 nan 0.000 0.528 20 G N -0.199 108.627 108.800 0.045 0.000 2.198 20 G HA2 -0.277 3.693 3.960 0.017 0.000 0.257 20 G HA3 -0.277 3.693 3.960 0.017 0.000 0.257 20 G C -0.307 174.589 174.900 -0.007 0.000 1.042 20 G CA 0.016 45.129 45.100 0.020 0.000 0.791 20 G HN 0.444 nan 8.290 nan 0.000 0.502 21 E N -0.201 119.990 120.200 -0.015 0.000 2.266 21 E HA 0.467 4.828 4.350 0.017 0.000 0.268 21 E C -0.365 176.101 176.600 -0.222 0.000 0.879 21 E CA -0.673 55.640 56.400 -0.145 0.000 0.762 21 E CB 1.581 31.139 29.700 -0.236 0.000 1.199 21 E HN 0.099 nan 8.360 nan 0.000 0.422 22 T N 2.049 116.449 114.554 -0.257 0.000 2.869 22 T HA 0.257 4.617 4.350 0.017 0.000 0.295 22 T C -0.881 173.580 174.700 -0.399 0.000 0.987 22 T CA 0.092 62.073 62.100 -0.199 0.000 1.109 22 T CB 0.044 68.847 68.868 -0.107 0.000 0.932 22 T HN 0.203 nan 8.240 nan 0.000 0.518 23 Y N 0.990 121.271 120.300 -0.033 0.000 2.352 23 Y HA 0.253 4.814 4.550 0.019 0.000 0.339 23 Y C 1.734 177.631 175.900 -0.005 0.000 0.992 23 Y CA -0.733 57.352 58.100 -0.024 0.000 1.100 23 Y CB 1.597 40.035 38.460 -0.038 0.000 1.192 23 Y HN 0.678 nan 8.280 nan 0.000 0.458 24 S N 1.917 117.684 115.700 0.112 0.000 2.420 24 S HA -0.198 4.283 4.470 0.017 0.000 0.237 24 S C 0.093 174.763 174.600 0.117 0.000 1.023 24 S CA 1.766 60.018 58.200 0.087 0.000 0.991 24 S CB -0.645 62.601 63.200 0.076 0.000 0.792 24 S HN 0.868 nan 8.310 nan 0.000 0.488 25 N N -2.327 116.452 118.700 0.133 0.000 3.348 25 N HA 0.261 5.011 4.740 0.017 0.000 0.233 25 N C -3.312 172.233 175.510 0.058 0.000 1.440 25 N CA -1.494 51.626 53.050 0.116 0.000 0.887 25 N CB 0.417 38.961 38.487 0.094 0.000 1.410 25 N HN -0.335 nan 8.380 nan 0.000 0.502 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 1.097 178.336 177.300 -0.101 0.000 1.153 26 P CA 1.234 64.297 63.100 -0.061 0.000 0.858 26 P CB 0.042 31.695 31.700 -0.080 0.000 0.789 27 c N -1.183 117.371 118.600 -0.077 0.000 2.413 27 c HA -0.145 4.436 4.570 0.017 0.000 0.277 27 c C 2.686 176.720 174.090 -0.093 0.000 1.265 27 c CA 1.949 58.226 56.329 -0.087 0.000 1.752 27 c CB -1.835 40.642 42.510 -0.056 0.000 1.998 27 c HN 0.241 nan 8.230 nan 0.000 0.489 28 T N 0.642 115.177 114.554 -0.032 0.000 2.788 28 T HA -0.148 4.212 4.350 0.017 0.000 0.268 28 T C 1.658 176.310 174.700 -0.079 0.000 1.044 28 T CA 1.632 63.745 62.100 0.022 0.000 1.139 28 T CB -0.307 68.645 68.868 0.140 0.000 0.867 28 T HN 0.613 nan 8.240 nan 0.000 0.454 29 L N 0.689 121.770 121.223 -0.237 0.000 2.072 29 L HA 0.002 4.352 4.340 0.017 0.000 0.205 29 L C 2.464 179.016 176.870 -0.531 0.000 1.079 29 L CA 1.276 55.725 54.840 -0.651 0.000 0.752 29 L CB -0.307 41.410 42.059 -0.571 0.000 0.906 29 L HN 0.299 nan 8.230 nan 0.000 0.436 30 N N -1.074 117.367 118.700 -0.431 0.000 2.142 30 N HA -0.265 4.485 4.740 0.017 0.000 0.186 30 N C 2.109 177.149 175.510 -0.784 0.000 1.023 30 N CA 1.355 54.029 53.050 -0.627 0.000 0.852 30 N CB -0.095 38.082 38.487 -0.516 0.000 0.998 30 N HN 0.564 nan 8.380 nan 0.000 0.424 31 c N 0.991 119.330 118.600 -0.436 0.000 2.411 31 c HA -0.007 4.574 4.570 0.017 0.000 0.279 31 c C 2.760 176.729 174.090 -0.202 0.000 1.288 31 c CA 1.225 57.397 56.329 -0.262 0.000 1.764 31 c CB -1.273 41.177 42.510 -0.099 0.000 1.974 31 c HN 0.489 nan 8.230 nan 0.000 0.498 32 A N 0.191 122.879 122.820 -0.220 0.000 1.929 32 A HA -0.080 4.251 4.320 0.017 0.000 0.216 32 A C 2.309 179.814 177.584 -0.132 0.000 1.176 32 A CA 1.653 53.618 52.037 -0.120 0.000 0.628 32 A CB -0.735 18.214 19.000 -0.085 0.000 0.816 32 A HN 0.760 nan 8.150 nan 0.000 0.444 33 K N -0.858 119.378 120.400 -0.273 0.000 2.032 33 K HA -0.156 4.175 4.320 0.017 0.000 0.209 33 K C 0.599 177.244 176.600 0.076 0.000 1.048 33 K CA 1.669 57.855 56.287 -0.167 0.000 0.927 33 K CB -0.317 31.992 32.500 -0.317 0.000 0.712 33 K HN 0.362 nan 8.250 nan 0.000 0.441 34 F N 1.171 121.098 119.950 -0.038 0.000 2.703 34 F HA 0.113 4.649 4.527 0.014 0.000 0.299 34 F C 0.283 176.074 175.800 -0.014 0.000 1.229 34 F CA 0.160 58.145 58.000 -0.024 0.000 1.430 34 F CB -0.406 38.580 39.000 -0.024 0.000 1.053 34 F HN 0.093 nan 8.300 nan 0.000 0.513 35 N N -0.547 118.234 118.700 0.136 0.000 2.577 35 N HA 0.257 5.008 4.740 0.017 0.000 0.285 35 N C 1.178 176.722 175.510 0.057 0.000 1.658 35 N CA 0.722 53.822 53.050 0.084 0.000 0.865 35 N CB 1.307 39.833 38.487 0.065 0.000 1.419 35 N HN 0.334 nan 8.380 nan 0.000 0.495 36 G N 0.883 109.718 108.800 0.058 0.000 3.288 36 G HA2 -0.165 3.805 3.960 0.017 0.000 0.195 36 G HA3 -0.165 3.805 3.960 0.017 0.000 0.195 36 G C -0.244 174.679 174.900 0.038 0.000 1.093 36 G CA -0.474 44.652 45.100 0.043 0.000 0.852 36 G HN 0.138 nan 8.290 nan 0.000 0.453 37 K N 1.764 122.184 120.400 0.032 0.000 2.459 37 K HA 0.415 4.746 4.320 0.017 0.000 0.218 37 K C -2.312 174.300 176.600 0.020 0.000 1.067 37 K CA -1.633 54.667 56.287 0.022 0.000 1.045 37 K CB 2.346 34.854 32.500 0.014 0.000 1.623 37 K HN 0.063 nan 8.250 nan 0.000 0.509 38 P HA -0.148 nan 4.420 nan 0.000 0.234 38 P C 0.740 178.059 177.300 0.033 0.000 1.167 38 P CA 0.826 63.960 63.100 0.057 0.000 0.763 38 P CB 0.316 32.051 31.700 0.058 0.000 0.835 39 E N -0.564 119.646 120.200 0.016 0.000 2.447 39 E HA -0.007 4.354 4.350 0.017 0.000 0.195 39 E C 0.544 177.139 176.600 -0.008 0.000 1.028 39 E CA -0.091 56.315 56.400 0.009 0.000 0.876 39 E CB -0.710 28.997 29.700 0.012 0.000 0.885 39 E HN -0.018 nan 8.360 nan 0.000 0.500 40 L N 1.356 122.562 121.223 -0.028 0.000 2.499 40 L HA 0.289 4.639 4.340 0.017 0.000 0.273 40 L C -0.507 176.308 176.870 -0.091 0.000 1.195 40 L CA 0.280 55.076 54.840 -0.073 0.000 0.882 40 L CB 1.054 43.030 42.059 -0.138 0.000 1.133 40 L HN 0.025 nan 8.230 nan 0.000 0.483 41 V N 5.422 125.285 119.914 -0.086 0.000 3.147 41 V HA 0.359 4.489 4.120 0.017 0.000 0.299 41 V C -0.808 175.242 176.094 -0.074 0.000 1.302 41 V CA -1.142 61.112 62.300 -0.077 0.000 1.015 41 V CB 2.160 33.962 31.823 -0.035 0.000 1.086 41 V HN 0.885 nan 8.190 nan 0.000 0.437 42 K N 3.192 123.549 120.400 -0.071 0.000 2.322 42 K HA 0.404 4.734 4.320 0.017 0.000 0.283 42 K C 0.163 176.746 176.600 -0.029 0.000 1.042 42 K CA -0.012 56.240 56.287 -0.057 0.000 0.958 42 K CB 1.564 34.038 32.500 -0.044 0.000 0.984 42 K HN 0.586 nan 8.250 nan 0.000 0.473 43 V N 3.646 123.529 119.914 -0.050 0.000 2.341 43 V HA -0.035 4.095 4.120 0.017 0.000 0.240 43 V C 0.303 176.445 176.094 0.080 0.000 1.035 43 V CA 1.187 63.488 62.300 0.001 0.000 1.033 43 V CB -0.644 31.169 31.823 -0.017 0.000 0.678 43 V HN 1.022 nan 8.190 nan 0.000 0.464 44 H N -2.828 116.262 119.070 0.032 0.000 2.948 44 H HA 0.627 5.187 4.556 0.006 0.000 0.315 44 H C -1.678 173.673 175.328 0.039 0.000 1.360 44 H CA -1.170 54.896 56.048 0.030 0.000 1.125 44 H CB 0.432 30.208 29.762 0.023 0.000 1.844 44 H HN -0.010 nan 8.280 nan 0.000 0.529 45 D N -0.491 120.048 120.400 0.233 0.000 2.383 45 D HA 0.490 5.140 4.640 0.017 0.000 0.248 45 D C 0.798 177.234 176.300 0.227 0.000 1.170 45 D CA 1.465 55.559 54.000 0.157 0.000 0.977 45 D CB 0.762 41.630 40.800 0.115 0.000 1.120 45 D HN 1.038 nan 8.370 nan 0.000 0.481 46 G N 0.262 109.130 108.800 0.113 0.000 2.787 46 G HA2 -0.102 3.868 3.960 0.017 0.000 0.685 46 G HA3 -0.102 3.868 3.960 0.017 0.000 0.685 46 G C -2.701 172.266 174.900 0.111 0.000 1.437 46 G CA -0.982 44.181 45.100 0.104 0.000 0.872 46 G HN 0.431 nan 8.290 nan 0.000 0.566 47 P HA 0.202 nan 4.420 nan 0.000 0.270 47 P C 1.281 178.649 177.300 0.113 0.000 1.223 47 P CA 0.092 63.222 63.100 0.050 0.000 0.785 47 P CB 0.805 32.521 31.700 0.027 0.000 0.923 48 c N 0.751 119.382 118.600 0.051 0.000 2.432 48 c HA -0.099 4.482 4.570 0.017 0.000 0.277 48 c C 1.101 175.261 174.090 0.117 0.000 1.249 48 c CA 1.182 57.569 56.329 0.097 0.000 1.725 48 c CB -1.330 41.194 42.510 0.023 0.000 2.028 48 c HN 0.628 nan 8.230 nan 0.000 0.477 49 E N 0.331 120.565 120.200 0.056 0.000 2.202 49 E HA 0.273 4.634 4.350 0.017 0.000 0.272 49 E C -2.790 173.827 176.600 0.029 0.000 0.951 49 E CA -1.988 54.435 56.400 0.038 0.000 0.813 49 E CB 0.120 29.830 29.700 0.017 0.000 1.151 49 E HN -0.257 nan 8.360 nan 0.000 0.398 50 P HA -0.019 nan 4.420 nan 0.000 0.271 50 P C -0.529 176.775 177.300 0.006 0.000 1.233 50 P CA -0.253 62.854 63.100 0.012 0.000 0.789 50 P CB 0.522 32.225 31.700 0.005 0.000 0.951 51 D N 0.996 121.398 120.400 0.002 0.000 2.312 51 D HA 0.075 4.725 4.640 0.017 0.000 0.248 51 D C 0.084 176.382 176.300 -0.003 0.000 1.086 51 D CA -0.266 53.733 54.000 -0.002 0.000 0.948 51 D CB 0.633 41.430 40.800 -0.004 0.000 1.162 51 D HN 0.348 nan 8.370 nan 0.000 0.446 52 E N 0.979 121.176 120.200 -0.004 0.000 2.480 52 E HA -0.069 4.292 4.350 0.017 0.000 0.258 52 E C -0.251 176.347 176.600 -0.003 0.000 0.984 52 E CA 0.313 56.711 56.400 -0.004 0.000 0.930 52 E CB 0.236 29.933 29.700 -0.005 0.000 0.936 52 E HN 0.344 nan 8.360 nan 0.000 0.466 53 D N 3.152 123.551 120.400 -0.002 0.000 2.982 53 D HA -0.031 4.619 4.640 0.017 0.000 0.238 53 D C -0.358 175.941 176.300 -0.001 0.000 1.168 53 D CA -0.021 53.978 54.000 -0.001 0.000 0.947 53 D CB -0.212 40.589 40.800 0.000 0.000 1.147 53 D HN 0.253 nan 8.370 nan 0.000 0.450 54 E N 0.514 120.712 120.200 -0.003 0.000 2.565 54 E HA -0.116 4.244 4.350 0.017 0.000 0.268 54 E C -0.050 176.549 176.600 -0.002 0.000 1.000 54 E CA 0.280 56.678 56.400 -0.003 0.000 0.964 54 E CB 0.426 30.123 29.700 -0.005 0.000 0.955 54 E HN 0.254 nan 8.360 nan 0.000 0.459 55 D N 2.690 123.089 120.400 -0.001 0.000 2.508 55 D HA -0.001 4.649 4.640 0.017 0.000 0.224 55 D C 0.706 177.005 176.300 -0.002 0.000 1.171 55 D CA -0.225 53.776 54.000 0.000 0.000 1.006 55 D CB 0.291 41.092 40.800 0.001 0.000 1.073 55 D HN 0.295 nan 8.370 nan 0.000 0.513 56 V N 0.333 120.245 119.914 -0.004 0.000 3.217 56 V HA -0.051 4.080 4.120 0.017 0.000 0.264 56 V C 1.485 177.574 176.094 -0.009 0.000 1.135 56 V CA 0.601 62.897 62.300 -0.008 0.000 1.142 56 V CB -0.660 31.157 31.823 -0.010 0.000 0.754 56 V HN 0.557 nan 8.190 nan 0.000 0.484 57 c N 1.088 119.685 118.600 -0.006 0.000 2.974 57 c HA 0.237 4.817 4.570 0.017 0.000 0.282 57 c C 1.798 175.886 174.090 -0.003 0.000 1.292 57 c CA -0.911 55.414 56.329 -0.007 0.000 1.710 57 c CB -1.389 41.118 42.510 -0.004 0.000 2.036 57 c HN 0.318 nan 8.230 nan 0.000 0.629 58 Q N 1.591 121.390 119.800 -0.001 0.000 2.268 58 Q HA -0.222 4.129 4.340 0.017 0.000 0.210 58 Q C 1.548 177.548 176.000 0.000 0.000 0.988 58 Q CA 1.059 56.862 55.803 0.001 0.000 0.883 58 Q CB -0.290 28.448 28.738 0.001 0.000 0.911 58 Q HN 0.351 nan 8.270 nan 0.000 0.430 59 E N 0.328 120.526 120.200 -0.004 0.000 2.338 59 E HA -0.055 4.305 4.350 0.017 0.000 0.197 59 E C 1.483 178.082 176.600 -0.003 0.000 1.007 59 E CA 0.004 56.401 56.400 -0.004 0.000 0.849 59 E CB 0.198 29.893 29.700 -0.008 0.000 0.774 59 E HN 0.542 nan 8.360 nan 0.000 0.506 60 c N 1.331 119.930 118.600 -0.002 0.000 2.485 60 c HA 0.004 4.585 4.570 0.017 0.000 0.277 60 c C 0.679 174.775 174.090 0.011 0.000 1.376 60 c CA -0.637 55.693 56.329 0.001 0.000 1.759 60 c CB -0.717 41.792 42.510 -0.001 0.000 1.970 60 c HN 0.281 nan 8.230 nan 0.000 0.509 61 D N 0.546 120.954 120.400 0.012 0.000 2.658 61 D HA 0.327 4.977 4.640 0.017 0.000 0.230 61 D C 1.264 177.575 176.300 0.018 0.000 1.118 61 D CA 2.027 56.037 54.000 0.017 0.000 0.848 61 D CB -0.081 40.726 40.800 0.012 0.000 1.160 61 D HN 0.562 nan 8.370 nan 0.000 0.497 62 G N 2.377 111.191 108.800 0.024 0.000 2.217 62 G HA2 -0.294 3.677 3.960 0.017 0.000 0.246 62 G HA3 -0.294 3.677 3.960 0.017 0.000 0.246 62 G C 0.268 175.187 174.900 0.031 0.000 0.990 62 G CA 0.057 45.172 45.100 0.025 0.000 0.627 62 G HN 0.577 nan 8.290 nan 0.000 0.522 63 D N 1.433 121.851 120.400 0.031 0.000 2.506 63 D HA 0.345 4.995 4.640 0.017 0.000 0.234 63 D C 0.807 177.138 176.300 0.052 0.000 1.143 63 D CA 0.275 54.294 54.000 0.032 0.000 0.871 63 D CB 0.482 41.295 40.800 0.022 0.000 1.190 63 D HN 0.403 nan 8.370 nan 0.000 0.459 64 E N 1.403 121.632 120.200 0.049 0.000 2.415 64 E HA -0.066 4.295 4.350 0.017 0.000 0.262 64 E C -0.636 176.025 176.600 0.102 0.000 1.038 64 E CA -0.243 56.203 56.400 0.076 0.000 0.921 64 E CB 0.451 30.184 29.700 0.056 0.000 0.950 64 E HN 0.415 nan 8.360 nan 0.000 0.438 65 Y N 3.827 124.135 120.300 0.014 0.000 2.496 65 Y HA 0.078 4.639 4.550 0.017 0.000 0.334 65 Y C -0.446 175.465 175.900 0.018 0.000 1.080 65 Y CA 0.538 58.648 58.100 0.018 0.000 1.355 65 Y CB 0.276 38.745 38.460 0.014 0.000 1.193 65 Y HN 0.259 nan 8.280 nan 0.000 0.523 66 K N 8.879 129.037 120.400 -0.403 0.000 2.832 66 K HA 0.199 4.530 4.320 0.017 0.000 0.243 66 K C -2.944 173.410 176.600 -0.410 0.000 1.117 66 K CA -1.732 54.370 56.287 -0.309 0.000 1.068 66 K CB 1.298 33.727 32.500 -0.118 0.000 1.286 66 K HN 0.430 nan 8.250 nan 0.000 0.553 67 P HA 0.009 nan 4.420 nan 0.000 0.266 67 P C -0.221 176.981 177.300 -0.162 0.000 1.195 67 P CA -0.213 62.657 63.100 -0.384 0.000 0.768 67 P CB 1.023 32.511 31.700 -0.352 0.000 0.838 68 V N 0.396 120.255 119.914 -0.092 0.000 2.876 68 V HA 0.499 4.629 4.120 0.017 0.000 0.312 68 V C -0.579 175.476 176.094 -0.064 0.000 1.085 68 V CA -1.037 61.224 62.300 -0.066 0.000 0.945 68 V CB 1.487 33.288 31.823 -0.038 0.000 1.017 68 V HN 0.774 nan 8.190 nan 0.000 0.428 69 c N 3.702 122.175 118.600 -0.211 0.000 2.295 69 c HA 0.881 5.461 4.570 0.017 0.000 0.331 69 c C 0.972 174.969 174.090 -0.155 0.000 1.280 69 c CA 0.563 56.732 56.329 -0.267 0.000 1.746 69 c CB -0.360 41.761 42.510 -0.648 0.000 2.328 69 c HN 1.448 nan 8.230 nan 0.000 0.521 70 G N 3.824 112.644 108.800 0.033 0.000 2.425 70 G HA2 0.392 4.363 3.960 0.017 0.000 0.302 70 G HA3 0.392 4.363 3.960 0.017 0.000 0.302 70 G C 0.888 175.811 174.900 0.038 0.000 1.159 70 G CA 0.291 45.449 45.100 0.097 0.000 0.865 70 G HN 1.286 nan 8.290 nan 0.000 0.515 71 S N 0.203 115.922 115.700 0.030 0.000 2.488 71 S HA -0.185 4.295 4.470 0.017 0.000 0.246 71 S C 1.337 175.958 174.600 0.035 0.000 0.992 71 S CA 1.617 59.833 58.200 0.026 0.000 0.963 71 S CB -0.153 63.059 63.200 0.020 0.000 0.754 71 S HN 0.699 nan 8.310 nan 0.000 0.519 72 D N 0.487 120.920 120.400 0.055 0.000 2.340 72 D HA 0.036 4.686 4.640 0.017 0.000 0.220 72 D C -0.168 176.146 176.300 0.022 0.000 1.039 72 D CA 0.085 54.114 54.000 0.048 0.000 0.866 72 D CB -0.760 40.087 40.800 0.080 0.000 0.913 72 D HN 0.229 nan 8.370 nan 0.000 0.523 73 D N 0.134 120.541 120.400 0.012 0.000 2.716 73 D HA -0.155 4.496 4.640 0.017 0.000 0.239 73 D C -0.430 175.838 176.300 -0.052 0.000 1.125 73 D CA 0.533 54.527 54.000 -0.009 0.000 0.681 73 D CB -1.152 39.650 40.800 0.004 0.000 1.070 73 D HN 0.477 nan 8.370 nan 0.000 0.432 74 I N 0.291 120.799 120.570 -0.103 0.000 2.533 74 I HA 0.139 4.319 4.170 0.017 0.000 0.290 74 I C 0.463 176.337 176.117 -0.406 0.000 1.056 74 I CA -0.556 60.589 61.300 -0.259 0.000 1.057 74 I CB 2.234 40.034 38.000 -0.333 0.000 1.240 74 I HN -0.270 nan 8.210 nan 0.000 0.423 75 T N 4.796 119.127 114.554 -0.373 0.000 2.856 75 T HA 0.464 4.824 4.350 0.017 0.000 0.292 75 T C -0.886 173.536 174.700 -0.463 0.000 0.980 75 T CA -0.094 61.830 62.100 -0.294 0.000 1.091 75 T CB 0.415 69.209 68.868 -0.123 0.000 0.936 75 T HN 0.167 nan 8.240 nan 0.000 0.503 76 Y N 0.875 121.137 120.300 -0.064 0.000 2.429 76 Y HA 0.284 4.844 4.550 0.017 0.000 0.342 76 Y C 1.205 177.038 175.900 -0.112 0.000 1.004 76 Y CA -1.289 56.775 58.100 -0.060 0.000 1.075 76 Y CB 1.205 39.626 38.460 -0.065 0.000 1.214 76 Y HN 0.562 nan 8.280 nan 0.000 0.455 77 D N 1.102 121.555 120.400 0.088 0.000 2.309 77 D HA -0.090 4.561 4.640 0.017 0.000 0.212 77 D C -0.232 175.974 176.300 -0.157 0.000 0.968 77 D CA 1.418 55.385 54.000 -0.054 0.000 0.882 77 D CB -0.152 40.747 40.800 0.165 0.000 0.918 77 D HN 0.735 nan 8.370 nan 0.000 0.503 78 N N -2.393 116.282 118.700 -0.042 0.000 3.465 78 N HA 0.021 4.772 4.740 0.017 0.000 0.244 78 N C -0.217 175.268 175.510 -0.042 0.000 1.454 78 N CA -0.656 52.356 53.050 -0.064 0.000 0.865 78 N CB 0.106 38.566 38.487 -0.046 0.000 1.439 78 N HN -0.386 nan 8.380 nan 0.000 0.480 79 N N -0.689 117.976 118.700 -0.058 0.000 2.142 79 N HA -0.103 4.648 4.740 0.017 0.000 0.186 79 N C 1.310 176.763 175.510 -0.095 0.000 1.023 79 N CA 1.418 54.422 53.050 -0.077 0.000 0.852 79 N CB -0.288 38.162 38.487 -0.062 0.000 0.998 79 N HN 0.602 nan 8.380 nan 0.000 0.424 80 c N 1.020 119.581 118.600 -0.065 0.000 2.396 80 c HA -0.077 4.503 4.570 0.017 0.000 0.277 80 c C 2.472 176.511 174.090 -0.086 0.000 1.231 80 c CA 0.911 57.203 56.329 -0.062 0.000 1.775 80 c CB -1.010 41.480 42.510 -0.033 0.000 2.036 80 c HN 0.396 nan 8.230 nan 0.000 0.484 81 R N -0.101 120.350 120.500 -0.083 0.000 2.153 81 R HA 0.005 4.355 4.340 0.017 0.000 0.218 81 R C 1.967 178.062 176.300 -0.342 0.000 1.072 81 R CA 0.873 56.913 56.100 -0.099 0.000 0.990 81 R CB -0.916 29.411 30.300 0.045 0.000 0.889 81 R HN 0.573 nan 8.270 nan 0.000 0.452 82 L N 1.689 122.633 121.223 -0.465 0.000 2.007 82 L HA -0.096 4.254 4.340 0.017 0.000 0.205 82 L C 1.895 178.502 176.870 -0.438 0.000 1.073 82 L CA 1.813 56.190 54.840 -0.772 0.000 0.744 82 L CB -0.364 41.418 42.059 -0.462 0.000 0.898 82 L HN 0.062 nan 8.230 nan 0.000 0.435 83 E N -1.198 118.852 120.200 -0.250 0.000 2.153 83 E HA -0.267 4.094 4.350 0.017 0.000 0.194 83 E C 2.277 178.793 176.600 -0.140 0.000 0.988 83 E CA 1.363 57.667 56.400 -0.160 0.000 0.811 83 E CB -0.475 29.160 29.700 -0.108 0.000 0.746 83 E HN 0.632 nan 8.360 nan 0.000 0.466 84 c N 0.423 118.937 118.600 -0.143 0.000 2.448 84 c HA 0.122 4.703 4.570 0.017 0.000 0.280 84 c C 2.719 176.747 174.090 -0.103 0.000 1.398 84 c CA 0.720 56.989 56.329 -0.099 0.000 1.774 84 c CB -0.856 41.611 42.510 -0.072 0.000 1.888 84 c HN 0.475 nan 8.230 nan 0.000 0.519 85 A N 0.485 123.201 122.820 -0.174 0.000 2.016 85 A HA -0.034 4.296 4.320 0.017 0.000 0.217 85 A C 2.244 179.771 177.584 -0.094 0.000 1.162 85 A CA 1.592 53.549 52.037 -0.134 0.000 0.662 85 A CB -0.802 18.053 19.000 -0.242 0.000 0.812 85 A HN 0.787 nan 8.150 nan 0.000 0.450 86 S N 0.339 115.969 115.700 -0.118 0.000 2.537 86 S HA -0.057 4.423 4.470 0.017 0.000 0.240 86 S C 1.256 175.828 174.600 -0.046 0.000 0.981 86 S CA 1.139 59.294 58.200 -0.075 0.000 0.948 86 S CB -0.704 62.448 63.200 -0.080 0.000 0.759 86 S HN 0.939 nan 8.310 nan 0.000 0.531 87 I N -1.815 118.729 120.570 -0.044 0.000 4.102 87 I HA 0.417 4.597 4.170 0.017 0.000 0.325 87 I C 0.600 176.704 176.117 -0.022 0.000 1.471 87 I CA -0.096 61.186 61.300 -0.029 0.000 1.133 87 I CB 0.362 38.344 38.000 -0.030 0.000 1.184 87 I HN 0.351 nan 8.210 nan 0.000 0.451 88 S N 0.692 116.380 115.700 -0.020 0.000 4.569 88 S HA 0.118 4.599 4.470 0.017 0.000 0.161 88 S C 1.504 176.106 174.600 0.004 0.000 1.104 88 S CA 0.596 58.791 58.200 -0.008 0.000 1.153 88 S CB -0.217 62.978 63.200 -0.008 0.000 2.018 88 S HN 0.345 nan 8.310 nan 0.000 0.800 89 S N 1.436 117.146 115.700 0.017 0.000 2.387 89 S HA 0.073 4.554 4.470 0.017 0.000 0.230 89 S C 1.034 175.663 174.600 0.049 0.000 1.035 89 S CA 1.436 59.660 58.200 0.041 0.000 1.014 89 S CB -0.526 62.719 63.200 0.075 0.000 0.836 89 S HN 0.662 nan 8.310 nan 0.000 0.466 90 S N 2.449 118.176 115.700 0.045 0.000 2.204 90 S HA 0.478 4.958 4.470 0.017 0.000 0.147 90 S C -3.041 171.568 174.600 0.015 0.000 1.711 90 S CA -1.565 56.665 58.200 0.051 0.000 1.274 90 S CB 0.449 63.719 63.200 0.117 0.000 1.257 90 S HN 0.114 nan 8.310 nan 0.000 0.404 91 P HA 0.138 nan 4.420 nan 0.000 0.255 91 P C 0.941 178.237 177.300 -0.006 0.000 1.161 91 P CA 1.557 64.653 63.100 -0.006 0.000 0.768 91 P CB 0.152 31.850 31.700 -0.003 0.000 0.746 92 G N 1.747 110.536 108.800 -0.017 0.000 2.175 92 G HA2 -0.248 3.723 3.960 0.017 0.000 0.244 92 G HA3 -0.248 3.723 3.960 0.017 0.000 0.244 92 G C 0.251 175.140 174.900 -0.019 0.000 0.982 92 G CA -0.024 45.066 45.100 -0.016 0.000 0.641 92 G HN 0.676 nan 8.290 nan 0.000 0.527 93 V N -1.533 118.367 119.914 -0.022 0.000 2.953 93 V HA 0.522 4.652 4.120 0.017 0.000 0.304 93 V C 0.263 176.332 176.094 -0.042 0.000 1.138 93 V CA 0.320 62.608 62.300 -0.020 0.000 1.266 93 V CB 1.032 32.845 31.823 -0.017 0.000 0.923 93 V HN 0.439 nan 8.190 nan 0.000 0.505 94 E N 1.940 122.125 120.200 -0.024 0.000 2.367 94 E HA 0.457 4.818 4.350 0.017 0.000 0.273 94 E C -1.300 175.283 176.600 -0.028 0.000 0.903 94 E CA -1.248 55.133 56.400 -0.031 0.000 0.764 94 E CB 2.505 32.195 29.700 -0.016 0.000 1.252 94 E HN 0.737 nan 8.360 nan 0.000 0.446 95 L N 3.058 124.258 121.223 -0.038 0.000 2.530 95 L HA 0.053 4.403 4.340 0.017 0.000 0.273 95 L C 1.023 177.877 176.870 -0.027 0.000 1.141 95 L CA 0.926 55.743 54.840 -0.039 0.000 0.905 95 L CB 0.137 42.172 42.059 -0.040 0.000 1.202 95 L HN 0.580 nan 8.230 nan 0.000 0.473 96 K N 3.442 123.813 120.400 -0.049 0.000 2.020 96 K HA 0.045 4.375 4.320 0.017 0.000 0.206 96 K C -0.390 176.233 176.600 0.038 0.000 1.038 96 K CA 1.303 57.582 56.287 -0.012 0.000 0.947 96 K CB 0.126 32.610 32.500 -0.027 0.000 0.744 96 K HN 0.940 nan 8.250 nan 0.000 0.442 97 H N -1.934 117.144 119.070 0.014 0.000 3.042 97 H HA 0.383 4.949 4.556 0.017 0.000 0.346 97 H C -1.472 173.859 175.328 0.005 0.000 1.294 97 H CA -1.123 54.929 56.048 0.007 0.000 1.141 97 H CB 0.821 30.586 29.762 0.005 0.000 1.872 97 H HN 0.013 nan 8.280 nan 0.000 0.541 98 E N 1.276 121.557 120.200 0.134 0.000 2.409 98 E HA 0.044 4.405 4.350 0.017 0.000 0.257 98 E C 0.615 177.314 176.600 0.165 0.000 1.150 98 E CA -0.305 56.139 56.400 0.074 0.000 0.942 98 E CB 0.493 30.226 29.700 0.054 0.000 0.979 98 E HN 0.404 nan 8.360 nan 0.000 0.447 99 G N 1.250 110.086 108.800 0.060 0.000 2.795 99 G HA2 -0.123 3.847 3.960 0.017 0.000 0.664 99 G HA3 -0.123 3.847 3.960 0.017 0.000 0.664 99 G C -3.113 171.831 174.900 0.073 0.000 1.381 99 G CA -1.103 44.044 45.100 0.078 0.000 0.853 99 G HN -0.095 nan 8.290 nan 0.000 0.545 100 P HA 0.019 nan 4.420 nan 0.000 0.271 100 P C 0.416 177.796 177.300 0.134 0.000 1.233 100 P CA -0.866 62.271 63.100 0.062 0.000 0.789 100 P CB 0.737 32.477 31.700 0.066 0.000 0.951 101 c N 1.981 120.616 118.600 0.058 0.000 2.632 101 c HA 0.131 4.712 4.570 0.017 0.000 0.415 101 c C 1.709 175.866 174.090 0.112 0.000 1.332 101 c CA -0.335 56.053 56.329 0.098 0.000 1.874 101 c CB -0.967 41.549 42.510 0.010 0.000 2.596 101 c HN -0.091 nan 8.230 nan 0.000 0.590 102 R N 2.169 122.757 120.500 0.147 0.000 4.031 102 R HA 0.205 4.556 4.340 0.017 0.000 0.269 102 R C 0.432 176.759 176.300 0.044 0.000 1.668 102 R CA 0.087 56.227 56.100 0.066 0.000 1.432 102 R CB -0.348 29.962 30.300 0.017 0.000 1.374 102 R HN 0.936 nan 8.270 nan 0.000 0.681 103 T N 0.000 114.578 114.554 0.040 0.000 3.816 103 T HA 0.000 4.360 4.350 0.017 0.000 0.228 103 T CA 0.000 62.115 62.100 0.025 0.000 1.349 103 T CB 0.000 68.884 68.868 0.027 0.000 0.612 103 T HN 0.000 nan 8.240 nan 0.000 0.658