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 2q8t_1_C DATA FIRST_RESID 10 DATA SEQUENCE PYHPSEccFT YTTYKIPRQR IMDYYETNSQ cSKPGIVFIT KRGHSVcTNP DATA SEQUENCE SDKWVQDYIK DMKEN 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 176.959 177.300 -0.569 0.000 1.155 10 P CA 0.000 62.832 63.100 -0.447 0.000 0.800 10 P CB 0.000 31.292 31.700 -0.680 0.000 0.726 11 Y N 0.655 120.984 120.300 0.048 0.000 2.636 11 Y HA 0.300 4.843 4.550 -0.011 0.000 0.260 11 Y C 1.037 176.966 175.900 0.049 0.000 1.177 11 Y CA -0.861 57.262 58.100 0.039 0.000 1.209 11 Y CB -0.307 38.165 38.460 0.020 0.000 1.166 11 Y HN 0.177 nan 8.280 nan 0.000 0.531 12 H N 3.588 122.692 119.070 0.057 0.000 2.815 12 H HA 0.100 4.641 4.556 -0.025 0.000 0.350 12 H C -1.965 173.382 175.328 0.033 0.000 1.080 12 H CA -1.356 54.714 56.048 0.036 0.000 1.433 12 H CB 1.148 30.907 29.762 -0.004 0.000 1.432 12 H HN 0.132 nan 8.280 nan 0.000 0.592 13 P HA 0.032 nan 4.420 nan 0.000 0.270 13 P C -0.737 176.586 177.300 0.037 0.000 1.223 13 P CA -0.296 62.753 63.100 -0.085 0.000 0.785 13 P CB 0.706 32.324 31.700 -0.137 0.000 0.923 14 S N 0.293 116.020 115.700 0.046 0.000 2.651 14 S HA 0.301 4.754 4.470 -0.027 0.000 0.291 14 S C -0.178 174.453 174.600 0.052 0.000 1.141 14 S CA -0.833 57.400 58.200 0.056 0.000 1.027 14 S CB 1.099 64.322 63.200 0.038 0.000 1.043 14 S HN 0.381 nan 8.310 nan 0.000 0.530 15 E N 0.678 120.917 120.200 0.065 0.000 2.197 15 E HA 0.429 4.763 4.350 -0.027 0.000 0.281 15 E C -0.995 175.613 176.600 0.014 0.000 0.995 15 E CA -0.325 56.121 56.400 0.077 0.000 0.808 15 E CB 1.254 31.066 29.700 0.188 0.000 1.093 15 E HN 0.467 nan 8.360 nan 0.000 0.394 16 c N 1.995 120.544 118.600 -0.086 0.000 2.707 16 c HA 0.471 5.024 4.570 -0.027 0.000 0.313 16 c C 0.033 173.894 174.090 -0.381 0.000 1.209 16 c CA -0.699 55.459 56.329 -0.284 0.000 1.635 16 c CB 1.399 43.612 42.510 -0.494 0.000 2.206 16 c HN 0.778 nan 8.230 nan 0.000 0.485 17 c N 1.628 119.976 118.600 -0.420 0.000 2.303 17 c HA 0.527 5.081 4.570 -0.027 0.000 0.326 17 c C 0.540 174.311 174.090 -0.532 0.000 1.285 17 c CA -0.226 55.908 56.329 -0.325 0.000 1.675 17 c CB -0.439 42.014 42.510 -0.095 0.000 2.289 17 c HN 0.923 nan 8.230 nan 0.000 0.512 18 F N 0.919 120.796 119.950 -0.122 0.000 2.724 18 F HA 0.246 4.758 4.527 -0.025 0.000 0.306 18 F C 1.415 177.068 175.800 -0.244 0.000 1.100 18 F CA 0.324 58.229 58.000 -0.158 0.000 1.255 18 F CB 0.142 39.092 39.000 -0.083 0.000 1.072 18 F HN 0.565 nan 8.300 nan 0.000 0.589 19 T N -1.353 113.127 114.554 -0.124 0.000 2.864 19 T HA 0.563 4.897 4.350 -0.027 0.000 0.299 19 T C -2.059 172.513 174.700 -0.212 0.000 1.166 19 T CA -0.320 61.662 62.100 -0.197 0.000 1.007 19 T CB 1.047 69.900 68.868 -0.026 0.000 1.219 19 T HN -0.215 nan 8.240 nan 0.000 0.506 20 Y N 0.765 121.087 120.300 0.037 0.000 2.425 20 Y HA 0.512 5.045 4.550 -0.028 0.000 0.344 20 Y C 0.840 176.769 175.900 0.048 0.000 0.969 20 Y CA -0.970 57.151 58.100 0.036 0.000 1.052 20 Y CB 1.824 40.293 38.460 0.015 0.000 1.215 20 Y HN 0.661 nan 8.280 nan 0.000 0.451 21 T N 0.597 115.309 114.554 0.263 0.000 2.937 21 T HA 0.092 4.426 4.350 -0.027 0.000 0.316 21 T C 1.156 175.928 174.700 0.121 0.000 1.079 21 T CA 0.805 63.016 62.100 0.185 0.000 1.131 21 T CB 0.354 69.373 68.868 0.251 0.000 1.000 21 T HN 0.900 nan 8.240 nan 0.000 0.549 22 T N 1.595 116.083 114.554 -0.111 0.000 3.022 22 T HA 0.230 4.564 4.350 -0.027 0.000 0.250 22 T C 0.031 174.530 174.700 -0.336 0.000 1.060 22 T CA -0.043 61.904 62.100 -0.256 0.000 1.013 22 T CB -0.106 68.485 68.868 -0.461 0.000 0.982 22 T HN 0.566 nan 8.240 nan 0.000 0.508 23 Y N 1.796 122.104 120.300 0.014 0.000 2.342 23 Y HA 0.527 5.061 4.550 -0.027 0.000 0.334 23 Y C 0.442 176.133 175.900 -0.348 0.000 1.067 23 Y CA -2.208 55.817 58.100 -0.126 0.000 1.128 23 Y CB 1.112 39.510 38.460 -0.103 0.000 1.200 23 Y HN -0.053 nan 8.280 nan 0.000 0.464 24 K N 3.790 123.876 120.400 -0.523 0.000 2.412 24 K HA 0.213 4.517 4.320 -0.027 0.000 0.284 24 K C -0.656 175.456 176.600 -0.813 0.000 1.046 24 K CA -0.056 55.410 56.287 -1.368 0.000 0.999 24 K CB 0.140 31.956 32.500 -1.140 0.000 0.941 24 K HN 0.686 nan 8.250 nan 0.000 0.474 25 I N 7.774 127.809 120.570 -0.892 0.000 2.533 25 I HA 0.062 4.216 4.170 -0.027 0.000 0.284 25 I C -1.857 174.180 176.117 -0.133 0.000 1.109 25 I CA -2.153 58.973 61.300 -0.289 0.000 1.412 25 I CB 0.643 38.601 38.000 -0.069 0.000 1.396 25 I HN 0.513 nan 8.210 nan 0.000 0.543 26 P HA 0.022 nan 4.420 nan 0.000 0.264 26 P C 0.544 177.807 177.300 -0.062 0.000 1.193 26 P CA -0.165 62.904 63.100 -0.051 0.000 0.763 26 P CB 0.528 32.192 31.700 -0.060 0.000 0.810 27 R N 2.936 123.346 120.500 -0.150 0.000 2.096 27 R HA -0.275 4.048 4.340 -0.027 0.000 0.240 27 R C 1.789 177.947 176.300 -0.236 0.000 1.139 27 R CA 1.951 57.790 56.100 -0.435 0.000 0.952 27 R CB -0.385 29.594 30.300 -0.534 0.000 0.854 27 R HN 0.402 nan 8.270 nan 0.000 0.436 28 Q N 0.354 120.071 119.800 -0.139 0.000 2.234 28 Q HA -0.126 4.198 4.340 -0.027 0.000 0.206 28 Q C 1.597 177.566 176.000 -0.052 0.000 0.980 28 Q CA 1.524 57.277 55.803 -0.085 0.000 0.869 28 Q CB -0.012 28.690 28.738 -0.059 0.000 0.912 28 Q HN 0.171 nan 8.270 nan 0.000 0.436 29 R N -0.495 119.980 120.500 -0.042 0.000 2.299 29 R HA 0.175 4.499 4.340 -0.027 0.000 0.197 29 R C 0.067 176.379 176.300 0.020 0.000 0.971 29 R CA 0.138 56.237 56.100 -0.002 0.000 1.030 29 R CB -0.014 30.295 30.300 0.015 0.000 0.932 29 R HN 0.303 nan 8.270 nan 0.000 0.477 30 I N 0.894 121.458 120.570 -0.009 0.000 2.365 30 I HA 0.068 4.222 4.170 -0.027 0.000 0.291 30 I C 1.474 177.636 176.117 0.076 0.000 1.004 30 I CA -0.044 61.282 61.300 0.044 0.000 1.311 30 I CB 1.579 39.566 38.000 -0.022 0.000 1.401 30 I HN -0.043 nan 8.210 nan 0.000 0.491 31 M N 3.773 123.452 119.600 0.133 0.000 2.556 31 M HA 0.145 4.609 4.480 -0.027 0.000 0.259 31 M C -0.086 176.324 176.300 0.183 0.000 1.175 31 M CA 1.312 56.686 55.300 0.125 0.000 1.202 31 M CB 0.594 33.253 32.600 0.099 0.000 1.298 31 M HN 0.583 nan 8.290 nan 0.000 0.492 32 D N -1.362 119.191 120.400 0.254 0.000 2.610 32 D HA 0.367 4.991 4.640 -0.027 0.000 0.271 32 D C -1.790 174.745 176.300 0.391 0.000 1.174 32 D CA -0.347 53.808 54.000 0.258 0.000 0.949 32 D CB 1.556 42.441 40.800 0.142 0.000 1.430 32 D HN 0.258 nan 8.370 nan 0.000 0.467 33 Y N -1.043 119.340 120.300 0.139 0.000 2.625 33 Y HA 0.720 5.255 4.550 -0.024 0.000 0.338 33 Y C -1.721 174.183 175.900 0.007 0.000 1.123 33 Y CA -1.210 56.834 58.100 -0.093 0.000 1.046 33 Y CB 1.057 39.296 38.460 -0.368 0.000 1.299 33 Y HN 0.438 nan 8.280 nan 0.000 0.464 34 Y N -1.337 118.897 120.300 -0.110 0.000 2.625 34 Y HA 0.665 5.201 4.550 -0.024 0.000 0.338 34 Y C -1.366 174.530 175.900 -0.007 0.000 1.123 34 Y CA -1.734 56.275 58.100 -0.153 0.000 1.046 34 Y CB 1.352 39.722 38.460 -0.151 0.000 1.299 34 Y HN 0.703 nan 8.280 nan 0.000 0.464 35 E N 1.651 121.952 120.200 0.168 0.000 2.301 35 E HA 0.329 4.663 4.350 -0.027 0.000 0.275 35 E C -0.330 176.361 176.600 0.151 0.000 1.030 35 E CA -0.655 55.792 56.400 0.079 0.000 0.852 35 E CB 1.384 31.125 29.700 0.068 0.000 1.060 35 E HN 0.751 nan 8.360 nan 0.000 0.401 36 T N 0.277 114.867 114.554 0.061 0.000 2.813 36 T HA 0.014 4.348 4.350 -0.027 0.000 0.297 36 T C 0.619 175.351 174.700 0.053 0.000 1.036 36 T CA -0.855 61.296 62.100 0.084 0.000 1.044 36 T CB 0.572 69.443 68.868 0.005 0.000 0.993 36 T HN 0.377 nan 8.240 nan 0.000 0.535 37 N N 0.701 119.426 118.700 0.040 0.000 2.356 37 N HA -0.096 4.628 4.740 -0.027 0.000 0.252 37 N C 1.631 177.145 175.510 0.007 0.000 1.241 37 N CA 0.523 53.585 53.050 0.020 0.000 0.861 37 N CB 0.847 39.343 38.487 0.015 0.000 1.075 37 N HN 0.834 nan 8.380 nan 0.000 0.461 38 S N 2.942 118.646 115.700 0.007 0.000 2.440 38 S HA -0.191 4.263 4.470 -0.027 0.000 0.238 38 S C 1.303 175.905 174.600 0.004 0.000 1.010 38 S CA 1.090 59.293 58.200 0.004 0.000 0.972 38 S CB -0.082 63.119 63.200 0.003 0.000 0.774 38 S HN 0.716 nan 8.310 nan 0.000 0.501 39 Q N 0.051 119.854 119.800 0.006 0.000 2.472 39 Q HA 0.174 4.498 4.340 -0.027 0.000 0.208 39 Q C 0.412 176.418 176.000 0.011 0.000 0.958 39 Q CA 0.039 55.849 55.803 0.011 0.000 0.932 39 Q CB -0.254 28.494 28.738 0.017 0.000 1.007 39 Q HN 0.568 nan 8.270 nan 0.000 0.508 40 c N 0.991 119.587 118.600 -0.007 0.000 2.689 40 c HA 0.000 4.554 4.570 -0.027 0.000 0.409 40 c C 2.160 176.245 174.090 -0.009 0.000 1.293 40 c CA 0.051 56.361 56.329 -0.031 0.000 2.136 40 c CB 0.747 43.198 42.510 -0.098 0.000 2.719 40 c HN 0.536 nan 8.230 nan 0.000 0.644 41 S N 0.351 116.059 115.700 0.014 0.000 2.507 41 S HA -0.009 4.445 4.470 -0.027 0.000 0.235 41 S C 0.194 174.811 174.600 0.029 0.000 0.988 41 S CA 0.865 59.097 58.200 0.053 0.000 0.944 41 S CB -0.235 63.047 63.200 0.135 0.000 0.762 41 S HN 0.818 nan 8.310 nan 0.000 0.526 42 K N 1.508 121.900 120.400 -0.014 0.000 2.498 42 K HA 0.480 4.784 4.320 -0.027 0.000 0.254 42 K C -3.116 173.503 176.600 0.031 0.000 0.933 42 K CA -2.211 54.086 56.287 0.017 0.000 0.806 42 K CB 2.071 34.552 32.500 -0.033 0.000 1.301 42 K HN -0.003 nan 8.250 nan 0.000 0.432 43 P HA 0.176 nan 4.420 nan 0.000 0.271 43 P C -0.612 176.743 177.300 0.092 0.000 1.218 43 P CA -0.285 62.841 63.100 0.042 0.000 0.780 43 P CB 1.033 32.735 31.700 0.005 0.000 0.901 44 G N 1.849 110.659 108.800 0.016 0.000 2.746 44 G HA2 0.537 4.481 3.960 -0.027 0.000 0.297 44 G HA3 0.537 4.481 3.960 -0.027 0.000 0.297 44 G C -1.511 173.321 174.900 -0.113 0.000 1.426 44 G CA -0.428 44.685 45.100 0.020 0.000 0.989 44 G HN 0.340 nan 8.290 nan 0.000 0.520 45 I N 2.129 122.574 120.570 -0.209 0.000 2.362 45 I HA 0.332 4.486 4.170 -0.027 0.000 0.289 45 I C -0.114 175.752 176.117 -0.418 0.000 0.994 45 I CA -0.912 60.175 61.300 -0.355 0.000 1.158 45 I CB 1.542 39.224 38.000 -0.529 0.000 1.315 45 I HN 0.093 nan 8.210 nan 0.000 0.451 46 V N 7.155 126.728 119.914 -0.568 0.000 2.383 46 V HA 0.340 4.444 4.120 -0.027 0.000 0.275 46 V C -0.136 175.648 176.094 -0.516 0.000 1.036 46 V CA -0.457 61.515 62.300 -0.546 0.000 0.889 46 V CB 0.985 32.269 31.823 -0.899 0.000 0.985 46 V HN 0.326 nan 8.190 nan 0.000 0.459 47 F N 4.825 124.762 119.950 -0.022 0.000 2.385 47 F HA 0.569 5.082 4.527 -0.024 0.000 0.336 47 F C 0.381 176.246 175.800 0.107 0.000 1.100 47 F CA -0.613 57.447 58.000 0.100 0.000 1.116 47 F CB 1.149 40.268 39.000 0.199 0.000 1.166 47 F HN 0.262 nan 8.300 nan 0.000 0.511 48 I N 2.349 123.125 120.570 0.342 0.000 2.339 48 I HA 0.240 4.393 4.170 -0.027 0.000 0.290 48 I C 0.345 176.603 176.117 0.236 0.000 0.994 48 I CA -0.630 60.823 61.300 0.255 0.000 1.191 48 I CB 1.422 39.551 38.000 0.215 0.000 1.343 48 I HN 0.663 nan 8.210 nan 0.000 0.458 49 T N 1.716 116.389 114.554 0.198 0.000 2.788 49 T HA 0.226 4.560 4.350 -0.027 0.000 0.287 49 T C 1.010 175.757 174.700 0.078 0.000 1.007 49 T CA -0.455 61.731 62.100 0.144 0.000 1.005 49 T CB 1.092 70.058 68.868 0.164 0.000 1.012 49 T HN 0.559 nan 8.240 nan 0.000 0.530 50 K N -0.301 120.133 120.400 0.057 0.000 2.147 50 K HA -0.066 4.238 4.320 -0.027 0.000 0.205 50 K C 2.367 178.962 176.600 -0.008 0.000 1.049 50 K CA 1.013 57.316 56.287 0.027 0.000 0.936 50 K CB -0.135 32.379 32.500 0.023 0.000 0.722 50 K HN 0.405 nan 8.250 nan 0.000 0.446 51 R N -0.044 120.438 120.500 -0.029 0.000 2.307 51 R HA -0.027 4.297 4.340 -0.027 0.000 0.199 51 R C 0.599 176.726 176.300 -0.288 0.000 1.000 51 R CA 1.078 57.105 56.100 -0.120 0.000 1.023 51 R CB -0.034 30.225 30.300 -0.068 0.000 0.908 51 R HN 0.335 nan 8.270 nan 0.000 0.473 52 G N -0.357 108.321 108.800 -0.204 0.000 2.131 52 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.201 52 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.201 52 G C -0.665 174.126 174.900 -0.182 0.000 1.000 52 G CA -0.051 44.956 45.100 -0.155 0.000 0.680 52 G HN 0.408 nan 8.290 nan 0.000 0.514 53 H N 0.441 119.569 119.070 0.096 0.000 2.487 53 H HA 0.610 5.150 4.556 -0.027 0.000 0.333 53 H C -0.109 175.299 175.328 0.133 0.000 1.114 53 H CA 0.123 56.234 56.048 0.105 0.000 1.310 53 H CB 1.670 31.489 29.762 0.094 0.000 1.462 53 H HN 0.123 nan 8.280 nan 0.000 0.516 54 S N 2.046 117.901 115.700 0.258 0.000 2.437 54 S HA 0.387 4.841 4.470 -0.027 0.000 0.305 54 S C -0.186 174.528 174.600 0.191 0.000 1.109 54 S CA -0.726 57.600 58.200 0.210 0.000 1.099 54 S CB 0.844 64.162 63.200 0.196 0.000 1.004 54 S HN 0.302 nan 8.310 nan 0.000 0.475 55 V N 2.877 122.908 119.914 0.196 0.000 2.483 55 V HA 0.311 4.415 4.120 -0.027 0.000 0.297 55 V C -0.099 176.103 176.094 0.179 0.000 1.027 55 V CA -0.943 61.481 62.300 0.206 0.000 0.855 55 V CB 1.402 33.388 31.823 0.272 0.000 0.995 55 V HN 0.945 nan 8.190 nan 0.000 0.424 56 c N 4.624 123.313 118.600 0.147 0.000 2.585 56 c HA 0.641 5.195 4.570 -0.027 0.000 0.406 56 c C 1.058 175.285 174.090 0.228 0.000 1.312 56 c CA 0.034 56.444 56.329 0.135 0.000 1.924 56 c CB -0.174 42.411 42.510 0.125 0.000 2.578 56 c HN 1.051 nan 8.230 nan 0.000 0.580 57 T N 0.853 115.492 114.554 0.142 0.000 2.901 57 T HA 0.372 4.705 4.350 -0.027 0.000 0.293 57 T C -0.638 173.852 174.700 -0.350 0.000 1.084 57 T CA -0.717 61.404 62.100 0.035 0.000 1.008 57 T CB 1.233 70.101 68.868 -0.000 0.000 1.170 57 T HN 0.519 nan 8.240 nan 0.000 0.509 58 N N 1.650 119.925 118.700 -0.707 0.000 2.411 58 N HA 0.311 5.035 4.740 -0.027 0.000 0.259 58 N C -1.868 173.246 175.510 -0.660 0.000 1.103 58 N CA -2.154 50.210 53.050 -1.143 0.000 0.954 58 N CB 1.203 39.115 38.487 -0.958 0.000 1.085 58 N HN 0.318 nan 8.380 nan 0.000 0.485 59 P HA -0.109 nan 4.420 nan 0.000 0.221 59 P C 0.831 177.937 177.300 -0.324 0.000 1.145 59 P CA 1.182 64.063 63.100 -0.365 0.000 0.795 59 P CB 0.232 31.785 31.700 -0.245 0.000 0.775 60 S N -3.009 112.503 115.700 -0.314 0.000 2.575 60 S HA 0.045 4.499 4.470 -0.027 0.000 0.215 60 S C 0.583 175.039 174.600 -0.239 0.000 0.966 60 S CA -0.269 57.793 58.200 -0.230 0.000 0.911 60 S CB -0.749 62.354 63.200 -0.162 0.000 0.780 60 S HN -0.021 nan 8.310 nan 0.000 0.514 61 D N 2.668 122.863 120.400 -0.342 0.000 2.424 61 D HA 0.137 4.761 4.640 -0.027 0.000 0.244 61 D C 0.936 177.013 176.300 -0.371 0.000 1.134 61 D CA 0.085 53.872 54.000 -0.355 0.000 0.881 61 D CB 1.044 41.507 40.800 -0.561 0.000 1.191 61 D HN 0.294 nan 8.370 nan 0.000 0.445 62 K N 3.369 123.656 120.400 -0.188 0.000 2.026 62 K HA -0.119 4.185 4.320 -0.027 0.000 0.208 62 K C 2.108 178.637 176.600 -0.118 0.000 1.048 62 K CA 0.983 57.203 56.287 -0.113 0.000 0.929 62 K CB -0.127 32.364 32.500 -0.015 0.000 0.713 62 K HN 0.708 nan 8.250 nan 0.000 0.439 63 W N 0.852 122.042 121.300 -0.182 0.000 2.325 63 W HA -0.194 4.450 4.660 -0.025 0.000 0.299 63 W C 1.306 177.541 176.519 -0.472 0.000 1.215 63 W CA 0.792 57.933 57.345 -0.341 0.000 1.244 63 W CB -1.030 28.172 29.460 -0.429 0.000 1.140 63 W HN -0.096 nan 8.180 nan 0.000 0.523 64 V N 2.325 121.590 119.914 -1.081 0.000 2.261 64 V HA -0.341 3.763 4.120 -0.027 0.000 0.246 64 V C 2.866 178.768 176.094 -0.320 0.000 1.047 64 V CA 2.657 64.449 62.300 -0.847 0.000 1.015 64 V CB -1.244 30.015 31.823 -0.941 0.000 0.642 64 V HN 0.189 nan 8.190 nan 0.000 0.446 65 Q N -0.147 119.477 119.800 -0.293 0.000 2.077 65 Q HA -0.263 4.061 4.340 -0.027 0.000 0.206 65 Q C 2.078 178.046 176.000 -0.055 0.000 0.989 65 Q CA 1.982 57.687 55.803 -0.164 0.000 0.853 65 Q CB -0.354 28.299 28.738 -0.142 0.000 0.907 65 Q HN 0.637 nan 8.270 nan 0.000 0.418 66 D N -0.267 120.136 120.400 0.004 0.000 2.097 66 D HA -0.150 4.474 4.640 -0.027 0.000 0.195 66 D C 1.830 178.281 176.300 0.252 0.000 0.989 66 D CA 1.106 55.181 54.000 0.124 0.000 0.827 66 D CB -0.356 40.547 40.800 0.171 0.000 0.966 66 D HN 0.242 nan 8.370 nan 0.000 0.456 67 Y N 1.128 121.454 120.300 0.043 0.000 2.151 67 Y HA -0.122 4.411 4.550 -0.028 0.000 0.284 67 Y C 2.533 178.454 175.900 0.035 0.000 1.166 67 Y CA 0.010 58.148 58.100 0.062 0.000 1.163 67 Y CB -0.955 37.546 38.460 0.068 0.000 0.974 67 Y HN 0.025 nan 8.280 nan 0.000 0.511 68 I N -0.203 120.422 120.570 0.092 0.000 2.226 68 I HA -0.338 3.816 4.170 -0.027 0.000 0.245 68 I C 2.338 178.441 176.117 -0.023 0.000 1.100 68 I CA 1.441 62.627 61.300 -0.191 0.000 1.374 68 I CB -0.360 37.378 38.000 -0.436 0.000 1.057 68 I HN 0.174 nan 8.210 nan 0.000 0.413 69 K N 0.397 120.806 120.400 0.015 0.000 2.032 69 K HA -0.263 4.041 4.320 -0.027 0.000 0.209 69 K C 1.712 178.347 176.600 0.059 0.000 1.048 69 K CA 2.090 58.400 56.287 0.039 0.000 0.927 69 K CB -0.354 32.166 32.500 0.034 0.000 0.712 69 K HN 0.218 nan 8.250 nan 0.000 0.441 70 D N 0.251 120.693 120.400 0.070 0.000 2.309 70 D HA -0.104 4.520 4.640 -0.027 0.000 0.212 70 D C 1.401 177.740 176.300 0.064 0.000 0.968 70 D CA 0.952 54.983 54.000 0.052 0.000 0.882 70 D CB 0.186 41.001 40.800 0.025 0.000 0.918 70 D HN 0.134 nan 8.370 nan 0.000 0.503 71 M N -0.394 119.270 119.600 0.108 0.000 2.371 71 M HA 0.072 4.536 4.480 -0.027 0.000 0.246 71 M C 0.474 176.871 176.300 0.162 0.000 1.103 71 M CA -0.227 55.167 55.300 0.158 0.000 1.010 71 M CB 0.427 33.196 32.600 0.282 0.000 1.457 71 M HN -0.198 nan 8.290 nan 0.000 0.486 72 K N 2.371 122.845 120.400 0.124 0.000 2.484 72 K HA -0.052 4.252 4.320 -0.027 0.000 0.280 72 K C -0.202 176.442 176.600 0.074 0.000 1.013 72 K CA 0.982 57.330 56.287 0.102 0.000 1.029 72 K CB 0.439 32.983 32.500 0.073 0.000 0.902 72 K HN 0.308 nan 8.250 nan 0.000 0.481 73 E N 2.914 123.153 120.200 0.064 0.000 3.191 73 E HA 0.075 4.409 4.350 -0.027 0.000 0.192 73 E C -0.930 175.688 176.600 0.031 0.000 0.972 73 E CA -0.211 56.215 56.400 0.043 0.000 1.266 73 E CB 0.570 30.295 29.700 0.042 0.000 1.076 73 E HN 0.570 nan 8.360 nan 0.000 0.462 74 N N 0.000 118.719 118.700 0.031 0.000 0.000 74 N HA 0.000 4.724 4.740 -0.027 0.000 0.000 74 N CA 0.000 53.063 53.050 0.022 0.000 0.000 74 N CB 0.000 38.502 38.487 0.024 0.000 0.000 74 N HN 0.000 nan 8.380 nan 0.000 0.000