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 3knh_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.021 0.000 1.155 2 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 2 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 3 I N 0.030 120.586 120.570 -0.023 0.000 2.291 3 I HA 0.568 4.738 4.170 -0.001 0.000 0.292 3 I C -0.004 176.106 176.117 -0.012 0.000 1.064 3 I CA -0.319 60.972 61.300 -0.016 0.000 1.269 3 I CB 0.844 38.834 38.000 -0.018 0.000 1.418 3 I HN 0.349 nan 8.210 nan 0.000 0.485 4 T N 2.451 117.001 114.554 -0.007 0.000 2.909 4 T HA 0.314 4.664 4.350 -0.001 0.000 0.286 4 T C 1.200 175.900 174.700 -0.001 0.000 1.002 4 T CA -0.751 61.347 62.100 -0.004 0.000 1.074 4 T CB 1.751 70.617 68.868 -0.002 0.000 0.984 4 T HN 0.812 nan 8.240 nan 0.000 0.495 5 K N 1.783 122.182 120.400 -0.000 0.000 2.107 5 K HA -0.304 4.015 4.320 -0.001 0.000 0.211 5 K C 1.525 178.129 176.600 0.007 0.000 1.049 5 K CA 2.019 58.308 56.287 0.002 0.000 0.927 5 K CB -0.505 31.996 32.500 0.002 0.000 0.714 5 K HN 0.669 nan 8.250 nan 0.000 0.452 6 E N 1.430 121.634 120.200 0.007 0.000 2.033 6 E HA -0.168 4.182 4.350 -0.001 0.000 0.199 6 E C 1.996 178.605 176.600 0.014 0.000 1.011 6 E CA 1.816 58.222 56.400 0.010 0.000 0.815 6 E CB -0.142 29.563 29.700 0.008 0.000 0.755 6 E HN 0.422 nan 8.360 nan 0.000 0.451 7 E N 0.193 120.401 120.200 0.012 0.000 2.331 7 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 7 E C 1.756 178.367 176.600 0.017 0.000 1.008 7 E CA 0.896 57.305 56.400 0.015 0.000 0.843 7 E CB 0.020 29.725 29.700 0.009 0.000 0.761 7 E HN 0.092 nan 8.360 nan 0.000 0.507 8 K N 0.445 120.853 120.400 0.012 0.000 2.065 8 K HA -0.052 4.267 4.320 -0.001 0.000 0.211 8 K C 2.127 178.740 176.600 0.020 0.000 1.025 8 K CA 0.407 56.700 56.287 0.010 0.000 0.948 8 K CB 0.157 32.658 32.500 0.002 0.000 0.798 8 K HN -0.163 nan 8.250 nan 0.000 0.450 9 Q N 1.142 120.953 119.800 0.018 0.000 2.268 9 Q HA -0.252 4.088 4.340 -0.001 0.000 0.210 9 Q C 1.912 177.932 176.000 0.033 0.000 0.988 9 Q CA 2.005 57.821 55.803 0.022 0.000 0.883 9 Q CB -0.238 28.510 28.738 0.017 0.000 0.911 9 Q HN 0.385 nan 8.270 nan 0.000 0.430 10 K N 0.375 120.795 120.400 0.034 0.000 1.985 10 K HA -0.111 4.208 4.320 -0.001 0.000 0.210 10 K C 1.979 178.624 176.600 0.075 0.000 1.047 10 K CA 1.688 57.999 56.287 0.041 0.000 0.932 10 K CB -0.722 31.798 32.500 0.034 0.000 0.716 10 K HN -0.059 nan 8.250 nan 0.000 0.439 11 V N 1.546 121.516 119.914 0.093 0.000 2.324 11 V HA -0.280 3.839 4.120 -0.001 0.000 0.250 11 V C 2.468 178.706 176.094 0.241 0.000 1.060 11 V CA 2.208 64.612 62.300 0.174 0.000 1.042 11 V CB -0.540 31.337 31.823 0.090 0.000 0.650 11 V HN 0.370 nan 8.190 nan 0.000 0.450 12 I N -0.501 120.143 120.570 0.123 0.000 2.127 12 I HA -0.291 3.879 4.170 -0.001 0.000 0.241 12 I C 2.153 178.335 176.117 0.108 0.000 1.075 12 I CA 1.560 62.922 61.300 0.104 0.000 1.334 12 I CB -0.423 37.601 38.000 0.039 0.000 1.040 12 I HN 0.325 nan 8.210 nan 0.000 0.405 13 Q N 0.408 120.249 119.800 0.067 0.000 2.362 13 Q HA -0.135 4.204 4.340 -0.001 0.000 0.215 13 Q C 0.654 176.656 176.000 0.004 0.000 0.944 13 Q CA 0.350 56.170 55.803 0.029 0.000 0.964 13 Q CB 0.031 28.780 28.738 0.018 0.000 0.998 13 Q HN 0.295 nan 8.270 nan 0.000 0.488 14 E N -1.447 118.770 120.200 0.028 0.000 2.702 14 E HA 0.103 4.453 4.350 -0.001 0.000 0.225 14 E C -0.320 175.965 176.600 -0.526 0.000 0.942 14 E CA 0.115 56.401 56.400 -0.190 0.000 1.210 14 E CB 0.502 30.088 29.700 -0.190 0.000 1.143 14 E HN 0.213 nan 8.360 nan 0.000 0.544 15 F N -0.537 119.388 119.950 -0.041 0.000 2.871 15 F HA 0.545 5.071 4.527 -0.001 0.000 0.344 15 F C 0.936 176.690 175.800 -0.076 0.000 1.078 15 F CA -0.087 57.885 58.000 -0.046 0.000 1.149 15 F CB 0.117 39.094 39.000 -0.037 0.000 1.087 15 F HN 0.024 nan 8.300 nan 0.000 0.557 16 A N 0.971 123.805 122.820 0.025 0.000 2.521 16 A HA 0.172 4.491 4.320 -0.001 0.000 0.237 16 A C 1.444 178.950 177.584 -0.130 0.000 1.087 16 A CA 0.093 52.059 52.037 -0.118 0.000 0.777 16 A CB 0.379 19.269 19.000 -0.183 0.000 1.035 16 A HN 0.285 nan 8.150 nan 0.000 0.510 17 R N -0.461 119.882 120.500 -0.261 0.000 2.432 17 R HA 0.249 4.589 4.340 -0.001 0.000 0.260 17 R C -1.270 175.059 176.300 0.048 0.000 0.935 17 R CA 0.375 56.417 56.100 -0.096 0.000 1.080 17 R CB -0.421 29.858 30.300 -0.034 0.000 1.155 17 R HN 0.859 nan 8.270 nan 0.000 0.531 18 F N -3.132 116.832 119.950 0.022 0.000 2.616 18 F HA 0.269 4.795 4.527 -0.001 0.000 0.303 18 F C -3.317 172.494 175.800 0.018 0.000 0.953 18 F CA -2.628 55.382 58.000 0.016 0.000 1.059 18 F CB -0.193 38.816 39.000 0.015 0.000 1.340 18 F HN -0.224 nan 8.300 nan 0.000 0.608 19 P HA 0.379 nan 4.420 nan 0.000 0.263 19 P C 0.872 178.312 177.300 0.234 0.000 1.175 19 P CA 2.278 65.439 63.100 0.100 0.000 0.761 19 P CB 0.781 32.533 31.700 0.087 0.000 0.794 20 G N 1.917 110.785 108.800 0.115 0.000 2.231 20 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.206 20 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.206 20 G C -0.076 174.901 174.900 0.129 0.000 0.996 20 G CA -0.123 45.097 45.100 0.200 0.000 0.645 20 G HN 0.667 nan 8.290 nan 0.000 0.498 21 D N 1.517 121.760 120.400 -0.262 0.000 2.325 21 D HA 0.541 5.180 4.640 -0.001 0.000 0.251 21 D C 1.677 177.863 176.300 -0.191 0.000 1.196 21 D CA 0.794 54.496 54.000 -0.497 0.000 0.866 21 D CB 1.019 41.174 40.800 -1.076 0.000 1.101 21 D HN 0.250 nan 8.370 nan 0.000 0.476 22 T N 0.477 114.984 114.554 -0.079 0.000 3.045 22 T HA 0.236 4.585 4.350 -0.001 0.000 0.239 22 T C 1.526 176.204 174.700 -0.037 0.000 1.008 22 T CA 0.417 62.495 62.100 -0.037 0.000 1.143 22 T CB -0.366 68.501 68.868 -0.002 0.000 0.894 22 T HN 0.317 nan 8.240 nan 0.000 0.451 23 G N 1.743 110.528 108.800 -0.025 0.000 2.620 23 G HA2 0.337 4.297 3.960 -0.001 0.000 0.200 23 G HA3 0.337 4.297 3.960 -0.001 0.000 0.200 23 G C 0.558 175.446 174.900 -0.019 0.000 1.710 23 G CA 1.048 46.140 45.100 -0.013 0.000 0.919 23 G HN 1.336 nan 8.290 nan 0.000 0.455 24 S N -2.655 113.048 115.700 0.004 0.000 3.460 24 S HA -0.232 4.238 4.470 -0.001 0.000 0.637 24 S C 1.061 175.677 174.600 0.027 0.000 2.505 24 S CA 1.673 59.883 58.200 0.017 0.000 2.686 24 S CB -1.405 61.774 63.200 -0.034 0.000 0.330 24 S HN 0.848 nan 8.310 nan 0.000 1.795 25 T N 1.870 116.447 114.554 0.039 0.000 3.031 25 T HA 0.114 4.463 4.350 -0.001 0.000 0.236 25 T C 1.706 176.412 174.700 0.010 0.000 1.005 25 T CA 0.935 63.059 62.100 0.039 0.000 1.230 25 T CB -0.706 68.192 68.868 0.050 0.000 0.913 25 T HN 0.741 nan 8.240 nan 0.000 0.419 26 E N 1.592 121.807 120.200 0.026 0.000 2.181 26 E HA -0.226 4.124 4.350 -0.001 0.000 0.225 26 E C 2.263 178.859 176.600 -0.007 0.000 1.073 26 E CA 1.590 58.023 56.400 0.055 0.000 0.916 26 E CB -1.360 28.405 29.700 0.108 0.000 0.793 26 E HN 0.325 nan 8.360 nan 0.000 0.472 27 V N 2.108 122.022 119.914 -0.000 0.000 2.233 27 V HA -0.309 3.811 4.120 -0.001 0.000 0.247 27 V C 2.696 178.709 176.094 -0.136 0.000 1.050 27 V CA 2.452 64.719 62.300 -0.056 0.000 1.010 27 V CB -0.844 30.965 31.823 -0.022 0.000 0.637 27 V HN 0.276 nan 8.190 nan 0.000 0.444 28 Q N -0.308 119.445 119.800 -0.079 0.000 2.014 28 Q HA -0.206 4.133 4.340 -0.001 0.000 0.207 28 Q C 2.293 178.230 176.000 -0.105 0.000 0.993 28 Q CA 2.232 57.990 55.803 -0.075 0.000 0.850 28 Q CB -0.701 28.016 28.738 -0.035 0.000 0.916 28 Q HN 0.543 nan 8.270 nan 0.000 0.417 29 V N 1.529 121.388 119.914 -0.093 0.000 2.239 29 V HA -0.382 3.737 4.120 -0.001 0.000 0.246 29 V C 2.378 178.368 176.094 -0.172 0.000 1.037 29 V CA 2.247 64.489 62.300 -0.096 0.000 1.012 29 V CB -1.348 30.440 31.823 -0.058 0.000 0.650 29 V HN 0.551 nan 8.190 nan 0.000 0.467 30 A N -0.399 122.239 122.820 -0.303 0.000 1.958 30 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 30 A C 2.185 179.536 177.584 -0.389 0.000 1.178 30 A CA 2.530 54.285 52.037 -0.469 0.000 0.642 30 A CB -0.783 17.531 19.000 -1.142 0.000 0.816 30 A HN 0.605 nan 8.150 nan 0.000 0.453 31 L N -0.541 120.474 121.223 -0.347 0.000 2.127 31 L HA -0.125 4.214 4.340 -0.001 0.000 0.211 31 L C 2.073 178.865 176.870 -0.130 0.000 1.089 31 L CA 1.821 56.537 54.840 -0.207 0.000 0.757 31 L CB -0.194 41.778 42.059 -0.145 0.000 0.899 31 L HN 0.434 nan 8.230 nan 0.000 0.434 32 L N -1.781 119.371 121.223 -0.118 0.000 2.307 32 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 32 L C 1.569 178.394 176.870 -0.074 0.000 1.099 32 L CA 0.645 55.438 54.840 -0.078 0.000 0.816 32 L CB -0.890 41.132 42.059 -0.062 0.000 0.952 32 L HN 0.091 nan 8.230 nan 0.000 0.455 33 T N 1.274 115.771 114.554 -0.096 0.000 3.650 33 T HA 0.020 4.370 4.350 -0.001 0.000 0.254 33 T C 1.218 175.880 174.700 -0.062 0.000 1.130 33 T CA 0.735 62.789 62.100 -0.076 0.000 0.984 33 T CB -0.179 68.634 68.868 -0.091 0.000 1.039 33 T HN 0.218 nan 8.240 nan 0.000 0.586 34 L N -0.856 120.333 121.223 -0.057 0.000 2.746 34 L HA 0.395 4.734 4.340 -0.001 0.000 0.230 34 L C 2.046 178.900 176.870 -0.028 0.000 1.034 34 L CA 0.314 55.132 54.840 -0.037 0.000 0.922 34 L CB 0.157 42.192 42.059 -0.039 0.000 1.496 34 L HN -0.210 nan 8.230 nan 0.000 0.498 35 R N 0.552 121.031 120.500 -0.035 0.000 2.211 35 R HA -0.082 4.258 4.340 -0.001 0.000 0.240 35 R C 1.961 178.247 176.300 -0.022 0.000 1.144 35 R CA 1.976 58.059 56.100 -0.029 0.000 0.992 35 R CB -0.634 29.646 30.300 -0.033 0.000 0.869 35 R HN 0.480 nan 8.270 nan 0.000 0.462 36 I N 0.938 121.493 120.570 -0.025 0.000 2.233 36 I HA -0.226 3.944 4.170 -0.001 0.000 0.243 36 I C 1.637 177.747 176.117 -0.012 0.000 1.093 36 I CA 1.278 62.564 61.300 -0.023 0.000 1.380 36 I CB -0.399 37.584 38.000 -0.028 0.000 1.067 36 I HN 0.219 nan 8.210 nan 0.000 0.413 37 N N 0.529 119.224 118.700 -0.008 0.000 2.459 37 N HA -0.088 4.652 4.740 -0.001 0.000 0.181 37 N C 1.834 177.352 175.510 0.013 0.000 1.046 37 N CA 0.306 53.358 53.050 0.003 0.000 0.904 37 N CB 0.071 38.560 38.487 0.004 0.000 0.964 37 N HN 0.270 nan 8.380 nan 0.000 0.444 38 R N 1.318 121.823 120.500 0.008 0.000 2.057 38 R HA 0.075 4.415 4.340 -0.001 0.000 0.229 38 R C 2.262 178.586 176.300 0.040 0.000 1.136 38 R CA 0.516 56.624 56.100 0.015 0.000 0.952 38 R CB -0.928 29.369 30.300 -0.004 0.000 0.848 38 R HN 0.257 nan 8.270 nan 0.000 0.430 39 L N 0.222 121.464 121.223 0.033 0.000 2.023 39 L HA -0.087 4.253 4.340 -0.001 0.000 0.205 39 L C 2.211 179.110 176.870 0.049 0.000 1.073 39 L CA 1.264 56.143 54.840 0.066 0.000 0.745 39 L CB -0.630 41.448 42.059 0.032 0.000 0.900 39 L HN 0.204 nan 8.230 nan 0.000 0.435 40 S N -0.699 115.009 115.700 0.013 0.000 2.484 40 S HA -0.216 4.254 4.470 -0.001 0.000 0.250 40 S C 1.565 176.181 174.600 0.027 0.000 0.995 40 S CA 1.470 59.673 58.200 0.005 0.000 0.967 40 S CB -0.019 63.180 63.200 -0.002 0.000 0.752 40 S HN 0.377 nan 8.310 nan 0.000 0.517 41 E N -0.048 120.182 120.200 0.050 0.000 2.110 41 E HA 0.114 4.464 4.350 -0.001 0.000 0.193 41 E C 1.671 178.336 176.600 0.108 0.000 0.950 41 E CA 0.903 57.343 56.400 0.067 0.000 0.840 41 E CB -0.676 29.063 29.700 0.066 0.000 0.809 41 E HN 0.705 nan 8.360 nan 0.000 0.465 42 H N 0.292 119.382 119.070 0.034 0.000 2.541 42 H HA -0.013 4.542 4.556 -0.001 0.000 0.289 42 H C 1.352 176.735 175.328 0.093 0.000 1.054 42 H CA 1.241 57.308 56.048 0.031 0.000 1.250 42 H CB -0.099 29.592 29.762 -0.120 0.000 1.369 42 H HN 0.101 nan 8.280 nan 0.000 0.578 43 L N -0.622 120.539 121.223 -0.104 0.000 2.200 43 L HA 0.042 4.381 4.340 -0.001 0.000 0.200 43 L C 2.479 179.333 176.870 -0.027 0.000 1.072 43 L CA 0.734 55.499 54.840 -0.125 0.000 0.787 43 L CB -0.332 41.712 42.059 -0.024 0.000 0.957 43 L HN 0.114 nan 8.230 nan 0.000 0.459 44 K N 0.067 120.475 120.400 0.013 0.000 2.286 44 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 44 K C 1.705 178.309 176.600 0.006 0.000 1.045 44 K CA 0.994 57.291 56.287 0.017 0.000 0.935 44 K CB 0.155 32.670 32.500 0.024 0.000 0.737 44 K HN 0.107 nan 8.250 nan 0.000 0.460 45 V N -0.745 119.186 119.914 0.028 0.000 2.949 45 V HA -0.035 4.085 4.120 -0.001 0.000 0.245 45 V C 0.129 176.127 176.094 -0.160 0.000 1.086 45 V CA 0.754 63.033 62.300 -0.036 0.000 1.097 45 V CB -0.052 31.773 31.823 0.003 0.000 0.762 45 V HN 0.221 nan 8.190 nan 0.000 0.470 46 H N 0.597 119.559 119.070 -0.181 0.000 2.476 46 H HA 0.262 4.818 4.556 -0.001 0.000 0.256 46 H C 1.290 176.489 175.328 -0.216 0.000 1.321 46 H CA -0.405 55.511 56.048 -0.220 0.000 1.056 46 H CB -0.129 29.392 29.762 -0.402 0.000 1.643 46 H HN 0.363 nan 8.280 nan 0.000 0.541 47 K N 0.122 120.484 120.400 -0.064 0.000 2.519 47 K HA -0.072 4.248 4.320 -0.001 0.000 0.196 47 K C 0.613 177.109 176.600 -0.174 0.000 1.041 47 K CA 0.749 56.989 56.287 -0.079 0.000 0.954 47 K CB 0.218 32.695 32.500 -0.039 0.000 0.774 47 K HN 0.028 nan 8.250 nan 0.000 0.480 48 K N 1.701 122.000 120.400 -0.169 0.000 2.437 48 K HA 0.056 4.375 4.320 -0.001 0.000 0.205 48 K C -0.437 175.988 176.600 -0.292 0.000 1.026 48 K CA 0.021 56.164 56.287 -0.241 0.000 1.153 48 K CB 0.165 32.610 32.500 -0.092 0.000 0.863 48 K HN 0.162 nan 8.250 nan 0.000 0.502 49 D N 0.169 120.404 120.400 -0.274 0.000 2.427 49 D HA 0.087 4.727 4.640 -0.001 0.000 0.226 49 D C 0.555 176.760 176.300 -0.159 0.000 1.076 49 D CA -0.188 53.739 54.000 -0.122 0.000 0.849 49 D CB 0.567 41.347 40.800 -0.034 0.000 1.052 49 D HN 0.018 nan 8.370 nan 0.000 0.515 50 H N 2.760 121.940 119.070 0.184 0.000 2.451 50 H HA 0.004 4.559 4.556 -0.001 0.000 0.294 50 H C 0.930 176.344 175.328 0.144 0.000 1.028 50 H CA 0.716 56.831 56.048 0.112 0.000 1.349 50 H CB 0.199 29.950 29.762 -0.018 0.000 1.444 50 H HN 0.581 nan 8.280 nan 0.000 0.538 51 H N 0.189 119.356 119.070 0.161 0.000 2.456 51 H HA -0.033 4.523 4.556 -0.001 0.000 0.296 51 H C 2.158 177.550 175.328 0.107 0.000 1.079 51 H CA 1.297 57.416 56.048 0.118 0.000 1.322 51 H CB 0.092 29.903 29.762 0.080 0.000 1.388 51 H HN 0.121 nan 8.280 nan 0.000 0.538 52 S N -0.690 115.152 115.700 0.238 0.000 2.425 52 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 52 S C 1.897 176.582 174.600 0.142 0.000 1.024 52 S CA 0.412 58.708 58.200 0.160 0.000 0.951 52 S CB -0.089 63.211 63.200 0.165 0.000 0.796 52 S HN 0.589 nan 8.310 nan 0.000 0.498 53 H N 2.786 121.906 119.070 0.083 0.000 2.252 53 H HA -0.142 4.414 4.556 -0.001 0.000 0.292 53 H C 2.453 177.812 175.328 0.052 0.000 1.082 53 H CA 2.234 58.322 56.048 0.066 0.000 1.229 53 H CB -0.322 29.502 29.762 0.103 0.000 1.353 53 H HN 0.299 nan 8.280 nan 0.000 0.488 54 R N 0.326 120.969 120.500 0.238 0.000 2.136 54 R HA -0.165 4.175 4.340 -0.001 0.000 0.242 54 R C 2.668 179.001 176.300 0.054 0.000 1.131 54 R CA 2.121 58.299 56.100 0.131 0.000 0.937 54 R CB -1.109 29.239 30.300 0.081 0.000 0.863 54 R HN 0.446 nan 8.270 nan 0.000 0.435 55 G N 1.419 110.254 108.800 0.059 0.000 2.545 55 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.222 55 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.222 55 G C 1.416 176.314 174.900 -0.002 0.000 1.126 55 G CA 1.238 46.357 45.100 0.031 0.000 0.754 55 G HN 0.443 nan 8.290 nan 0.000 0.583 56 L N -0.070 121.133 121.223 -0.032 0.000 2.095 56 L HA 0.231 4.571 4.340 -0.001 0.000 0.204 56 L C 2.667 179.492 176.870 -0.075 0.000 1.080 56 L CA 0.974 55.772 54.840 -0.070 0.000 0.759 56 L CB -0.230 41.751 42.059 -0.129 0.000 0.914 56 L HN 0.174 nan 8.230 nan 0.000 0.439 57 L N -0.830 120.341 121.223 -0.086 0.000 2.129 57 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 57 L C 2.510 179.367 176.870 -0.023 0.000 1.087 57 L CA 1.793 56.602 54.840 -0.051 0.000 0.757 57 L CB -0.468 41.590 42.059 -0.003 0.000 0.896 57 L HN 0.443 nan 8.230 nan 0.000 0.434 58 M N -1.186 118.405 119.600 -0.015 0.000 2.101 58 M HA -0.254 4.226 4.480 -0.001 0.000 0.259 58 M C 2.380 178.670 176.300 -0.017 0.000 1.083 58 M CA 1.855 57.149 55.300 -0.010 0.000 1.114 58 M CB -0.372 32.224 32.600 -0.005 0.000 1.281 58 M HN 0.104 nan 8.290 nan 0.000 0.422 59 M N -0.152 119.435 119.600 -0.021 0.000 2.240 59 M HA -0.357 4.123 4.480 -0.001 0.000 0.250 59 M C 2.055 178.340 176.300 -0.024 0.000 1.075 59 M CA 2.099 57.385 55.300 -0.024 0.000 1.072 59 M CB -1.254 31.328 32.600 -0.030 0.000 1.305 59 M HN 0.222 nan 8.290 nan 0.000 0.414 60 V N 0.040 119.938 119.914 -0.028 0.000 2.252 60 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 60 V C 2.575 178.660 176.094 -0.014 0.000 1.056 60 V CA 2.376 64.663 62.300 -0.022 0.000 1.022 60 V CB -2.003 29.805 31.823 -0.026 0.000 0.641 60 V HN 0.714 nan 8.190 nan 0.000 0.445 61 G N -0.835 107.957 108.800 -0.013 0.000 2.440 61 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.218 61 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.218 61 G C 1.514 176.407 174.900 -0.011 0.000 1.154 61 G CA 1.214 46.309 45.100 -0.009 0.000 0.767 61 G HN 0.535 nan 8.290 nan 0.000 0.552 62 Q N 0.750 120.542 119.800 -0.013 0.000 2.002 62 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 62 Q C 2.503 178.495 176.000 -0.013 0.000 0.988 62 Q CA 2.171 57.966 55.803 -0.014 0.000 0.843 62 Q CB -0.601 28.127 28.738 -0.017 0.000 0.908 62 Q HN 0.499 nan 8.270 nan 0.000 0.420 63 R N -0.091 120.399 120.500 -0.016 0.000 2.112 63 R HA -0.261 4.078 4.340 -0.001 0.000 0.242 63 R C 2.512 178.806 176.300 -0.010 0.000 1.137 63 R CA 2.179 58.269 56.100 -0.016 0.000 0.944 63 R CB -0.466 29.823 30.300 -0.018 0.000 0.857 63 R HN 0.416 nan 8.270 nan 0.000 0.435 64 R N 0.176 120.670 120.500 -0.009 0.000 2.103 64 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 64 R C 2.153 178.443 176.300 -0.016 0.000 1.142 64 R CA 2.015 58.109 56.100 -0.011 0.000 0.960 64 R CB -0.267 30.030 30.300 -0.006 0.000 0.858 64 R HN 0.113 nan 8.270 nan 0.000 0.439 65 R N 0.074 120.568 120.500 -0.009 0.000 2.170 65 R HA -0.113 4.226 4.340 -0.001 0.000 0.242 65 R C 1.973 178.281 176.300 0.014 0.000 1.145 65 R CA 1.346 57.443 56.100 -0.004 0.000 0.984 65 R CB -0.355 29.940 30.300 -0.009 0.000 0.869 65 R HN 0.250 nan 8.270 nan 0.000 0.455 66 L N -0.976 120.254 121.223 0.013 0.000 2.130 66 L HA 0.068 4.407 4.340 -0.001 0.000 0.200 66 L C 1.693 178.554 176.870 -0.014 0.000 1.075 66 L CA 1.142 56.006 54.840 0.039 0.000 0.768 66 L CB -0.507 41.569 42.059 0.029 0.000 0.933 66 L HN 0.068 nan 8.230 nan 0.000 0.451 67 L N -0.419 120.769 121.223 -0.058 0.000 2.642 67 L HA -0.146 4.194 4.340 -0.001 0.000 0.236 67 L C 2.446 179.114 176.870 -0.336 0.000 1.169 67 L CA 0.707 55.448 54.840 -0.165 0.000 0.851 67 L CB -0.364 41.660 42.059 -0.058 0.000 0.968 67 L HN 0.278 nan 8.230 nan 0.000 0.453 68 R N -1.558 118.838 120.500 -0.174 0.000 2.191 68 R HA -0.079 4.261 4.340 -0.001 0.000 0.196 68 R C 2.274 178.524 176.300 -0.082 0.000 0.991 68 R CA 0.221 56.225 56.100 -0.161 0.000 1.075 68 R CB -0.027 30.233 30.300 -0.067 0.000 1.040 68 R HN 0.199 nan 8.270 nan 0.000 0.526 69 Y N 1.606 121.833 120.300 -0.123 0.000 2.163 69 Y HA -0.182 4.368 4.550 -0.000 0.000 0.288 69 Y C 1.847 177.691 175.900 -0.094 0.000 1.136 69 Y CA 1.308 59.357 58.100 -0.084 0.000 1.147 69 Y CB -0.608 37.818 38.460 -0.057 0.000 0.987 69 Y HN 0.096 nan 8.280 nan 0.000 0.509 70 L N 1.189 122.215 121.223 -0.328 0.000 1.971 70 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 70 L C 2.541 179.204 176.870 -0.344 0.000 1.072 70 L CA 2.585 57.185 54.840 -0.399 0.000 0.758 70 L CB -1.550 40.390 42.059 -0.198 0.000 0.889 70 L HN 0.472 nan 8.230 nan 0.000 0.433 71 Q N 0.265 119.798 119.800 -0.444 0.000 2.030 71 Q HA -0.304 4.036 4.340 -0.001 0.000 0.204 71 Q C 2.484 178.358 176.000 -0.210 0.000 0.986 71 Q CA 2.379 57.883 55.803 -0.498 0.000 0.843 71 Q CB -0.485 27.638 28.738 -1.026 0.000 0.904 71 Q HN 0.621 nan 8.270 nan 0.000 0.420 72 R N -0.006 120.386 120.500 -0.180 0.000 2.115 72 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 72 R C 2.277 178.528 176.300 -0.082 0.000 1.133 72 R CA 1.950 58.001 56.100 -0.082 0.000 0.935 72 R CB -0.118 30.170 30.300 -0.020 0.000 0.853 72 R HN 0.271 nan 8.270 nan 0.000 0.433 73 E N 0.587 120.688 120.200 -0.165 0.000 1.997 73 E HA -0.174 4.176 4.350 -0.001 0.000 0.201 73 E C 0.135 176.670 176.600 -0.107 0.000 1.011 73 E CA 1.308 57.604 56.400 -0.174 0.000 0.847 73 E CB -0.477 28.980 29.700 -0.405 0.000 0.787 73 E HN 0.293 nan 8.360 nan 0.000 0.472 74 D N 0.953 121.282 120.400 -0.118 0.000 2.505 74 D HA 0.090 4.729 4.640 -0.001 0.000 0.242 74 D C -1.821 174.494 176.300 0.025 0.000 1.136 74 D CA -1.986 51.990 54.000 -0.040 0.000 0.954 74 D CB 0.876 41.652 40.800 -0.039 0.000 1.002 74 D HN -0.124 nan 8.370 nan 0.000 0.512 75 P HA -0.239 nan 4.420 nan 0.000 0.219 75 P C 0.946 178.317 177.300 0.118 0.000 1.145 75 P CA 0.874 64.046 63.100 0.120 0.000 0.813 75 P CB 0.633 32.379 31.700 0.077 0.000 0.771 76 E N 1.394 121.632 120.200 0.064 0.000 1.997 76 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 76 E C 2.181 178.810 176.600 0.048 0.000 0.990 76 E CA 1.311 57.735 56.400 0.040 0.000 0.845 76 E CB -0.870 28.843 29.700 0.022 0.000 0.795 76 E HN 0.217 nan 8.360 nan 0.000 0.479 77 R N -0.003 120.528 120.500 0.050 0.000 2.397 77 R HA -0.177 4.163 4.340 -0.001 0.000 0.213 77 R C 1.998 178.365 176.300 0.111 0.000 1.102 77 R CA 1.243 57.377 56.100 0.057 0.000 1.040 77 R CB -0.625 29.702 30.300 0.045 0.000 0.844 77 R HN 0.283 nan 8.270 nan 0.000 0.478 78 Y N 1.982 122.271 120.300 -0.018 0.000 2.201 78 Y HA 0.074 4.624 4.550 0.000 0.000 0.292 78 Y C 1.975 177.874 175.900 -0.002 0.000 1.119 78 Y CA 0.741 58.831 58.100 -0.015 0.000 1.127 78 Y CB -0.176 38.268 38.460 -0.027 0.000 1.019 78 Y HN -0.111 nan 8.280 nan 0.000 0.514 79 R N 0.504 120.812 120.500 -0.319 0.000 2.073 79 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 79 R C 2.519 178.708 176.300 -0.185 0.000 1.134 79 R CA 1.284 57.157 56.100 -0.378 0.000 0.952 79 R CB -0.852 29.323 30.300 -0.209 0.000 0.850 79 R HN 0.428 nan 8.270 nan 0.000 0.433 80 A N 2.032 124.804 122.820 -0.081 0.000 1.862 80 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 80 A C 2.118 179.697 177.584 -0.009 0.000 1.251 80 A CA 1.908 53.925 52.037 -0.032 0.000 0.673 80 A CB -1.101 17.898 19.000 -0.002 0.000 0.843 80 A HN 0.323 nan 8.150 nan 0.000 0.458 81 L N -0.193 121.053 121.223 0.040 0.000 1.965 81 L HA -0.233 4.106 4.340 -0.001 0.000 0.226 81 L C 2.211 179.132 176.870 0.086 0.000 1.083 81 L CA 2.669 57.569 54.840 0.100 0.000 0.790 81 L CB -0.807 41.340 42.059 0.145 0.000 0.898 81 L HN 0.518 nan 8.230 nan 0.000 0.439 82 I N 0.062 120.658 120.570 0.044 0.000 2.229 82 I HA -0.319 3.850 4.170 -0.001 0.000 0.250 82 I C 2.304 178.419 176.117 -0.003 0.000 1.096 82 I CA 1.895 63.206 61.300 0.017 0.000 1.358 82 I CB -0.920 37.033 38.000 -0.077 0.000 1.047 82 I HN 0.594 nan 8.210 nan 0.000 0.422 83 E N 0.403 120.583 120.200 -0.034 0.000 2.463 83 E HA -0.205 4.144 4.350 -0.001 0.000 0.201 83 E C 1.628 178.234 176.600 0.009 0.000 1.045 83 E CA 0.577 56.961 56.400 -0.026 0.000 0.872 83 E CB 0.195 29.867 29.700 -0.045 0.000 0.797 83 E HN 0.479 nan 8.360 nan 0.000 0.538 84 K N -0.672 119.757 120.400 0.049 0.000 2.242 84 K HA 0.122 4.442 4.320 -0.001 0.000 0.200 84 K C 1.823 178.484 176.600 0.101 0.000 1.050 84 K CA 0.357 56.691 56.287 0.079 0.000 0.981 84 K CB 0.267 32.849 32.500 0.137 0.000 0.795 84 K HN 0.063 nan 8.250 nan 0.000 0.477 85 L N -0.788 120.493 121.223 0.097 0.000 2.556 85 L HA 0.331 4.671 4.340 -0.001 0.000 0.226 85 L C 0.450 177.343 176.870 0.038 0.000 1.089 85 L CA 0.018 54.901 54.840 0.071 0.000 0.864 85 L CB -0.430 41.661 42.059 0.054 0.000 1.067 85 L HN 0.219 nan 8.230 nan 0.000 0.477 86 G N 2.313 111.129 108.800 0.026 0.000 2.349 86 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.223 86 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.223 86 G C -0.141 174.765 174.900 0.011 0.000 0.736 86 G CA 0.448 45.554 45.100 0.010 0.000 1.073 86 G HN 0.333 nan 8.290 nan 0.000 0.308 87 I N 0.800 121.375 120.570 0.009 0.000 4.643 87 I HA 0.522 4.692 4.170 -0.001 0.000 0.173 87 I C 1.209 177.334 176.117 0.013 0.000 0.757 87 I CA -1.455 59.855 61.300 0.017 0.000 1.922 87 I CB 0.197 38.217 38.000 0.033 0.000 1.159 87 I HN 0.297 nan 8.210 nan 0.000 0.379 88 R N 1.933 122.450 120.500 0.028 0.000 2.670 88 R HA -0.138 4.202 4.340 -0.001 0.000 0.240 88 R C -0.361 175.947 176.300 0.013 0.000 0.829 88 R CA 0.512 56.629 56.100 0.029 0.000 0.606 88 R CB -1.898 28.421 30.300 0.031 0.000 1.372 88 R HN 0.885 nan 8.270 nan 0.000 0.525 89 G N 0.000 108.809 108.800 0.014 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.106 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925