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 2hci_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNFDccLGYT DRILHPKFIV GFTRQLANEG cDINAIIFHT KKKLSVcANP DATA SEQUENCE KQTWVKYIVR LLSKKVKN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.523 174.600 -0.128 0.000 1.055 2 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 2 S CB 0.000 63.130 63.200 -0.116 0.000 0.593 3 N N -0.292 118.376 118.700 -0.054 0.000 2.479 3 N HA 0.398 5.140 4.740 0.004 0.000 0.257 3 N C -0.999 174.487 175.510 -0.041 0.000 1.232 3 N CA -0.478 52.587 53.050 0.025 0.000 0.920 3 N CB -0.068 38.452 38.487 0.054 0.000 1.105 3 N HN 0.421 nan 8.380 nan 0.000 0.444 4 F N 0.473 120.427 119.950 0.006 0.000 2.472 4 F HA 0.116 4.646 4.527 0.005 0.000 0.364 4 F C 0.714 176.521 175.800 0.012 0.000 1.090 4 F CA -0.254 57.753 58.000 0.011 0.000 1.188 4 F CB 0.335 39.343 39.000 0.014 0.000 1.105 4 F HN 0.416 nan 8.300 nan 0.000 0.536 5 D N 2.961 123.445 120.400 0.139 0.000 2.417 5 D HA 0.049 4.691 4.640 0.004 0.000 0.250 5 D C -0.356 176.015 176.300 0.118 0.000 1.166 5 D CA 0.188 54.246 54.000 0.096 0.000 0.881 5 D CB 0.812 41.644 40.800 0.054 0.000 1.164 5 D HN 0.402 nan 8.370 nan 0.000 0.467 6 c N 2.810 121.460 118.600 0.084 0.000 2.463 6 c HA 0.218 4.790 4.570 0.004 0.000 0.380 6 c C 0.940 175.057 174.090 0.045 0.000 1.264 6 c CA -0.989 55.380 56.329 0.067 0.000 2.161 6 c CB 0.245 42.781 42.510 0.042 0.000 2.515 6 c HN 0.594 nan 8.230 nan 0.000 0.565 7 c N 3.647 122.273 118.600 0.044 0.000 2.633 7 c HA 0.069 4.641 4.570 0.004 0.000 0.415 7 c C 1.684 175.755 174.090 -0.033 0.000 1.393 7 c CA -0.016 56.325 56.329 0.019 0.000 1.700 7 c CB -1.112 41.425 42.510 0.046 0.000 2.541 7 c HN 0.835 nan 8.230 nan 0.000 0.603 8 L N 2.888 124.077 121.223 -0.056 0.000 2.585 8 L HA 0.315 4.658 4.340 0.004 0.000 0.226 8 L C 1.248 178.006 176.870 -0.187 0.000 1.113 8 L CA 0.421 55.204 54.840 -0.094 0.000 0.876 8 L CB -0.533 41.493 42.059 -0.055 0.000 1.072 8 L HN 0.936 nan 8.230 nan 0.000 0.468 9 G N -1.353 107.296 108.800 -0.251 0.000 2.488 9 G HA2 0.407 4.369 3.960 0.004 0.000 0.301 9 G HA3 0.407 4.369 3.960 0.004 0.000 0.301 9 G C -2.068 172.631 174.900 -0.335 0.000 1.339 9 G CA -0.537 44.312 45.100 -0.417 0.000 0.803 9 G HN -0.134 nan 8.290 nan 0.000 0.482 10 Y N -0.249 120.070 120.300 0.031 0.000 2.393 10 Y HA 0.584 5.137 4.550 0.006 0.000 0.341 10 Y C 1.093 177.024 175.900 0.052 0.000 0.988 10 Y CA -0.848 57.278 58.100 0.043 0.000 1.078 10 Y CB 2.382 40.868 38.460 0.045 0.000 1.203 10 Y HN 0.551 nan 8.280 nan 0.000 0.453 11 T N 1.083 115.774 114.554 0.230 0.000 2.855 11 T HA -0.059 4.293 4.350 0.004 0.000 0.322 11 T C 0.675 175.463 174.700 0.146 0.000 1.088 11 T CA 0.108 62.303 62.100 0.158 0.000 1.104 11 T CB 0.306 69.267 68.868 0.156 0.000 0.996 11 T HN 0.734 nan 8.240 nan 0.000 0.549 12 D N 1.910 122.372 120.400 0.104 0.000 2.324 12 D HA 0.076 4.719 4.640 0.004 0.000 0.212 12 D C 0.806 177.149 176.300 0.071 0.000 0.984 12 D CA 0.195 54.243 54.000 0.080 0.000 0.885 12 D CB 0.160 40.994 40.800 0.055 0.000 0.996 12 D HN 0.525 nan 8.370 nan 0.000 0.505 13 R N 0.969 121.515 120.500 0.077 0.000 2.644 13 R HA 0.049 4.392 4.340 0.004 0.000 0.265 13 R C 0.327 176.686 176.300 0.098 0.000 0.985 13 R CA 0.405 56.551 56.100 0.076 0.000 1.097 13 R CB 0.708 31.056 30.300 0.081 0.000 0.931 13 R HN 0.126 nan 8.270 nan 0.000 0.419 14 I N 3.696 124.316 120.570 0.083 0.000 2.420 14 I HA 0.139 4.311 4.170 0.004 0.000 0.282 14 I C -1.182 175.028 176.117 0.155 0.000 1.019 14 I CA -1.029 60.340 61.300 0.115 0.000 1.130 14 I CB 0.946 38.946 38.000 -0.000 0.000 1.262 14 I HN 0.351 nan 8.210 nan 0.000 0.454 15 L N 8.136 129.484 121.223 0.207 0.000 2.326 15 L HA 0.375 4.718 4.340 0.004 0.000 0.278 15 L C -0.244 176.819 176.870 0.321 0.000 1.092 15 L CA 0.007 54.981 54.840 0.223 0.000 0.810 15 L CB 0.799 42.959 42.059 0.169 0.000 1.153 15 L HN 0.603 nan 8.230 nan 0.000 0.439 16 H N 6.268 125.529 119.070 0.318 0.000 2.964 16 H HA 0.100 4.658 4.556 0.003 0.000 0.328 16 H C -1.668 173.756 175.328 0.160 0.000 1.030 16 H CA -0.749 55.465 56.048 0.277 0.000 1.445 16 H CB 1.007 30.930 29.762 0.268 0.000 1.449 16 H HN 0.563 nan 8.280 nan 0.000 0.581 17 P HA -0.220 nan 4.420 nan 0.000 0.222 17 P C 0.832 178.151 177.300 0.031 0.000 1.142 17 P CA 1.582 64.688 63.100 0.010 0.000 0.788 17 P CB 0.051 31.650 31.700 -0.169 0.000 0.767 18 K N -1.235 119.218 120.400 0.089 0.000 2.362 18 K HA -0.062 4.260 4.320 0.004 0.000 0.200 18 K C 0.996 177.369 176.600 -0.377 0.000 1.046 18 K CA 1.207 57.321 56.287 -0.288 0.000 0.952 18 K CB -0.732 31.372 32.500 -0.658 0.000 0.753 18 K HN 0.094 nan 8.250 nan 0.000 0.466 19 F N 1.572 121.521 119.950 -0.003 0.000 2.765 19 F HA 0.319 4.849 4.527 0.005 0.000 0.302 19 F C 0.695 176.502 175.800 0.011 0.000 1.111 19 F CA -0.346 57.656 58.000 0.003 0.000 1.359 19 F CB 0.150 39.164 39.000 0.024 0.000 1.097 19 F HN -0.145 nan 8.300 nan 0.000 0.577 20 I N 1.154 121.786 120.570 0.103 0.000 2.304 20 I HA 0.091 4.264 4.170 0.004 0.000 0.291 20 I C 1.094 177.252 176.117 0.068 0.000 1.018 20 I CA -0.405 60.927 61.300 0.054 0.000 1.260 20 I CB 1.417 39.325 38.000 -0.153 0.000 1.390 20 I HN -0.101 nan 8.210 nan 0.000 0.475 21 V N 2.738 122.733 119.914 0.135 0.000 3.660 21 V HA 0.643 4.766 4.120 0.004 0.000 0.276 21 V C 0.627 176.824 176.094 0.171 0.000 1.317 21 V CA 0.526 62.901 62.300 0.125 0.000 1.097 21 V CB -0.181 31.711 31.823 0.116 0.000 0.863 21 V HN 0.828 nan 8.190 nan 0.000 0.438 22 G N 0.378 109.335 108.800 0.263 0.000 2.430 22 G HA2 0.577 4.539 3.960 0.004 0.000 0.300 22 G HA3 0.577 4.539 3.960 0.004 0.000 0.300 22 G C -1.585 173.575 174.900 0.434 0.000 1.330 22 G CA -0.190 45.108 45.100 0.330 0.000 0.813 22 G HN 0.959 nan 8.290 nan 0.000 0.487 23 F N -1.793 118.264 119.950 0.178 0.000 2.668 23 F HA 0.872 5.399 4.527 0.001 0.000 0.309 23 F C -0.834 174.963 175.800 -0.005 0.000 1.117 23 F CA -1.040 56.893 58.000 -0.112 0.000 0.951 23 F CB 1.774 40.694 39.000 -0.134 0.000 1.323 23 F HN 0.555 nan 8.300 nan 0.000 0.451 24 T N 2.427 116.922 114.554 -0.098 0.000 2.876 24 T HA 0.518 4.871 4.350 0.004 0.000 0.289 24 T C -1.082 173.657 174.700 0.065 0.000 1.014 24 T CA -0.896 61.189 62.100 -0.026 0.000 0.986 24 T CB 1.398 70.373 68.868 0.177 0.000 1.021 24 T HN 0.844 nan 8.240 nan 0.000 0.458 25 R N 2.972 123.508 120.500 0.059 0.000 2.312 25 R HA 0.424 4.767 4.340 0.004 0.000 0.311 25 R C -0.775 175.502 176.300 -0.039 0.000 1.004 25 R CA -0.698 55.432 56.100 0.052 0.000 0.902 25 R CB 0.914 31.273 30.300 0.100 0.000 1.073 25 R HN 0.747 nan 8.270 nan 0.000 0.457 26 Q N 3.630 123.410 119.800 -0.032 0.000 2.314 26 Q HA 0.352 4.694 4.340 0.004 0.000 0.259 26 Q C -1.377 174.605 176.000 -0.029 0.000 0.951 26 Q CA -0.865 54.910 55.803 -0.045 0.000 0.909 26 Q CB 1.197 29.935 28.738 -0.000 0.000 1.236 26 Q HN 0.465 nan 8.270 nan 0.000 0.444 27 L N 3.369 124.562 121.223 -0.050 0.000 2.341 27 L HA 0.455 4.797 4.340 0.004 0.000 0.278 27 L C 0.747 177.604 176.870 -0.021 0.000 1.005 27 L CA 0.034 54.856 54.840 -0.030 0.000 0.818 27 L CB 1.252 43.286 42.059 -0.042 0.000 1.259 27 L HN 0.920 nan 8.230 nan 0.000 0.418 28 A N 3.501 126.319 122.820 -0.003 0.000 1.972 28 A HA -0.199 4.124 4.320 0.004 0.000 0.219 28 A C 1.447 179.029 177.584 -0.005 0.000 1.169 28 A CA 1.745 53.782 52.037 0.001 0.000 0.635 28 A CB -0.695 18.311 19.000 0.009 0.000 0.810 28 A HN 0.903 nan 8.150 nan 0.000 0.446 29 N N -0.177 118.517 118.700 -0.009 0.000 2.521 29 N HA -0.046 4.696 4.740 0.004 0.000 0.188 29 N C 0.627 176.128 175.510 -0.016 0.000 1.146 29 N CA 1.077 54.121 53.050 -0.010 0.000 0.893 29 N CB -0.307 38.175 38.487 -0.009 0.000 0.975 29 N HN 0.637 nan 8.380 nan 0.000 0.451 30 E N -1.417 118.768 120.200 -0.026 0.000 2.538 30 E HA 0.270 4.622 4.350 0.004 0.000 0.207 30 E C 0.530 177.120 176.600 -0.016 0.000 1.002 30 E CA 0.127 56.507 56.400 -0.033 0.000 0.952 30 E CB 0.421 30.076 29.700 -0.074 0.000 1.031 30 E HN 0.499 nan 8.360 nan 0.000 0.476 31 G N 0.713 109.510 108.800 -0.006 0.000 2.481 31 G HA2 -0.235 3.727 3.960 0.004 0.000 0.200 31 G HA3 -0.235 3.727 3.960 0.004 0.000 0.200 31 G C 0.613 175.520 174.900 0.012 0.000 1.012 31 G CA -0.278 44.827 45.100 0.008 0.000 0.676 31 G HN 0.313 nan 8.290 nan 0.000 0.488 32 c N 2.082 120.689 118.600 0.011 0.000 2.745 32 c HA 0.394 4.966 4.570 0.004 0.000 0.387 32 c C 1.783 175.877 174.090 0.006 0.000 1.312 32 c CA 0.521 56.859 56.329 0.014 0.000 2.204 32 c CB 0.566 43.086 42.510 0.016 0.000 2.686 32 c HN 0.528 nan 8.230 nan 0.000 0.705 33 D N 0.313 120.714 120.400 0.002 0.000 2.234 33 D HA 0.038 4.680 4.640 0.004 0.000 0.205 33 D C 0.565 176.864 176.300 -0.001 0.000 0.962 33 D CA 1.170 55.168 54.000 -0.003 0.000 0.855 33 D CB 0.104 40.898 40.800 -0.011 0.000 0.951 33 D HN 0.699 nan 8.370 nan 0.000 0.500 34 I N -2.352 118.218 120.570 0.001 0.000 2.892 34 I HA 0.400 4.573 4.170 0.004 0.000 0.306 34 I C -0.637 175.513 176.117 0.055 0.000 1.078 34 I CA -1.093 60.221 61.300 0.023 0.000 1.032 34 I CB 1.977 39.968 38.000 -0.015 0.000 1.229 34 I HN -0.400 nan 8.210 nan 0.000 0.435 35 N N 2.669 121.423 118.700 0.090 0.000 2.525 35 N HA 0.684 5.426 4.740 0.004 0.000 0.271 35 N C -0.616 174.994 175.510 0.168 0.000 1.194 35 N CA -0.072 53.029 53.050 0.085 0.000 0.964 35 N CB 1.647 40.167 38.487 0.055 0.000 1.126 35 N HN 0.887 nan 8.380 nan 0.000 0.452 36 A N 1.379 124.261 122.820 0.103 0.000 2.606 36 A HA 0.570 4.893 4.320 0.004 0.000 0.293 36 A C -1.342 176.221 177.584 -0.035 0.000 1.082 36 A CA -0.636 51.471 52.037 0.117 0.000 0.685 36 A CB 1.162 20.289 19.000 0.211 0.000 1.284 36 A HN 0.428 nan 8.150 nan 0.000 0.408 37 I N 1.752 122.229 120.570 -0.154 0.000 2.354 37 I HA 0.376 4.548 4.170 0.004 0.000 0.292 37 I C -0.473 175.405 176.117 -0.397 0.000 0.989 37 I CA -0.336 60.766 61.300 -0.329 0.000 1.188 37 I CB 1.025 38.655 38.000 -0.617 0.000 1.342 37 I HN 0.482 nan 8.210 nan 0.000 0.457 38 I N 6.622 127.002 120.570 -0.316 0.000 2.328 38 I HA 0.297 4.469 4.170 0.004 0.000 0.287 38 I C -0.377 175.480 176.117 -0.433 0.000 1.012 38 I CA -0.370 60.782 61.300 -0.247 0.000 1.195 38 I CB 0.628 38.579 38.000 -0.081 0.000 1.350 38 I HN 0.291 nan 8.210 nan 0.000 0.464 39 F N 4.781 124.644 119.950 -0.145 0.000 2.394 39 F HA 0.348 4.876 4.527 0.001 0.000 0.340 39 F C 0.743 176.431 175.800 -0.188 0.000 1.105 39 F CA -0.546 57.355 58.000 -0.164 0.000 1.124 39 F CB 0.735 39.717 39.000 -0.030 0.000 1.145 39 F HN 0.415 nan 8.300 nan 0.000 0.505 40 H N 0.830 120.099 119.070 0.331 0.000 2.463 40 H HA 0.374 4.933 4.556 0.003 0.000 0.332 40 H C 0.094 175.526 175.328 0.174 0.000 1.127 40 H CA -0.622 55.544 56.048 0.196 0.000 1.238 40 H CB 1.724 31.569 29.762 0.139 0.000 1.478 40 H HN 0.628 nan 8.280 nan 0.000 0.499 41 T N -1.450 113.256 114.554 0.254 0.000 2.927 41 T HA 0.231 4.584 4.350 0.004 0.000 0.286 41 T C 1.199 175.989 174.700 0.149 0.000 1.040 41 T CA -1.042 61.172 62.100 0.189 0.000 1.010 41 T CB 1.759 70.720 68.868 0.155 0.000 1.177 41 T HN 0.515 nan 8.240 nan 0.000 0.546 42 K N 0.604 121.082 120.400 0.129 0.000 2.283 42 K HA -0.016 4.306 4.320 0.004 0.000 0.202 42 K C 1.134 177.775 176.600 0.069 0.000 1.048 42 K CA 0.898 57.239 56.287 0.091 0.000 0.948 42 K CB -0.262 32.288 32.500 0.083 0.000 0.742 42 K HN 0.580 nan 8.250 nan 0.000 0.458 43 K N 1.310 121.751 120.400 0.068 0.000 2.504 43 K HA 0.063 4.385 4.320 0.004 0.000 0.199 43 K C -0.123 176.506 176.600 0.049 0.000 1.028 43 K CA -0.163 56.151 56.287 0.045 0.000 1.164 43 K CB 0.102 32.617 32.500 0.026 0.000 0.877 43 K HN -0.074 nan 8.250 nan 0.000 0.508 44 K N 0.474 120.913 120.400 0.066 0.000 3.193 44 K HA -0.172 4.150 4.320 0.004 0.000 0.294 44 K C -0.942 175.704 176.600 0.077 0.000 1.185 44 K CA 0.640 56.965 56.287 0.063 0.000 0.866 44 K CB -1.541 30.978 32.500 0.032 0.000 1.227 44 K HN 0.223 nan 8.250 nan 0.000 0.467 45 L N 1.259 122.533 121.223 0.084 0.000 2.262 45 L HA 0.314 4.657 4.340 0.004 0.000 0.288 45 L C 0.191 177.140 176.870 0.132 0.000 1.035 45 L CA -0.541 54.352 54.840 0.088 0.000 0.820 45 L CB 1.684 43.777 42.059 0.057 0.000 1.204 45 L HN 0.010 nan 8.230 nan 0.000 0.424 46 S N 2.076 117.871 115.700 0.158 0.000 2.654 46 S HA 0.676 5.148 4.470 0.004 0.000 0.283 46 S C -0.321 174.370 174.600 0.152 0.000 1.180 46 S CA -0.681 57.634 58.200 0.193 0.000 1.021 46 S CB 2.163 65.513 63.200 0.251 0.000 1.018 46 S HN 0.420 nan 8.310 nan 0.000 0.532 47 V N -1.130 118.885 119.914 0.168 0.000 2.823 47 V HA 0.670 4.793 4.120 0.004 0.000 0.312 47 V C -0.649 175.536 176.094 0.152 0.000 1.072 47 V CA -0.930 61.471 62.300 0.169 0.000 0.937 47 V CB 0.903 32.849 31.823 0.205 0.000 1.013 47 V HN 0.883 nan 8.190 nan 0.000 0.430 48 c N 4.198 122.885 118.600 0.146 0.000 2.307 48 c HA 0.923 5.496 4.570 0.004 0.000 0.340 48 c C 0.774 174.991 174.090 0.212 0.000 1.275 48 c CA 0.344 56.761 56.329 0.147 0.000 1.811 48 c CB -0.185 42.422 42.510 0.160 0.000 2.372 48 c HN 1.309 nan 8.230 nan 0.000 0.531 49 A N 3.358 126.243 122.820 0.109 0.000 2.413 49 A HA 0.698 5.020 4.320 0.004 0.000 0.307 49 A C -0.551 176.837 177.584 -0.327 0.000 1.087 49 A CA -0.472 51.571 52.037 0.010 0.000 0.750 49 A CB 0.789 19.833 19.000 0.073 0.000 1.296 49 A HN 0.768 nan 8.150 nan 0.000 0.423 50 N N 1.265 119.594 118.700 -0.618 0.000 2.411 50 N HA 0.297 5.040 4.740 0.004 0.000 0.259 50 N C -2.084 173.177 175.510 -0.415 0.000 1.103 50 N CA -1.907 50.545 53.050 -0.997 0.000 0.954 50 N CB 1.314 39.286 38.487 -0.858 0.000 1.085 50 N HN 0.171 nan 8.380 nan 0.000 0.485 51 P HA -0.002 nan 4.420 nan 0.000 0.233 51 P C 0.765 177.997 177.300 -0.112 0.000 1.167 51 P CA 0.787 63.784 63.100 -0.170 0.000 0.770 51 P CB 0.479 32.108 31.700 -0.118 0.000 0.837 52 K N -0.480 119.850 120.400 -0.116 0.000 2.186 52 K HA 0.052 4.374 4.320 0.004 0.000 0.202 52 K C 0.907 177.485 176.600 -0.038 0.000 1.052 52 K CA 0.453 56.705 56.287 -0.060 0.000 0.965 52 K CB -0.232 32.240 32.500 -0.046 0.000 0.746 52 K HN 0.393 nan 8.250 nan 0.000 0.457 53 Q N 0.834 120.608 119.800 -0.043 0.000 2.300 53 Q HA -0.009 4.333 4.340 0.004 0.000 0.280 53 Q C 0.866 176.902 176.000 0.059 0.000 1.033 53 Q CA 0.092 55.906 55.803 0.019 0.000 0.903 53 Q CB 0.696 29.464 28.738 0.050 0.000 1.195 53 Q HN 0.074 nan 8.270 nan 0.000 0.386 54 T N 2.737 117.335 114.554 0.074 0.000 2.720 54 T HA -0.221 4.131 4.350 0.004 0.000 0.268 54 T C 1.089 175.894 174.700 0.175 0.000 1.037 54 T CA 1.206 63.357 62.100 0.084 0.000 1.144 54 T CB -0.200 68.698 68.868 0.049 0.000 0.864 54 T HN 0.724 nan 8.240 nan 0.000 0.444 55 W N 1.573 122.875 121.300 0.004 0.000 2.338 55 W HA -0.216 4.448 4.660 0.007 0.000 0.304 55 W C 1.865 178.466 176.519 0.136 0.000 1.212 55 W CA 0.838 58.224 57.345 0.067 0.000 1.264 55 W CB -0.340 29.138 29.460 0.030 0.000 1.142 55 W HN 0.070 nan 8.180 nan 0.000 0.512 56 V N 1.504 121.505 119.914 0.144 0.000 2.295 56 V HA -0.318 3.805 4.120 0.004 0.000 0.246 56 V C 2.362 178.457 176.094 0.002 0.000 1.049 56 V CA 2.310 64.658 62.300 0.081 0.000 1.024 56 V CB -0.978 30.891 31.823 0.077 0.000 0.648 56 V HN 0.107 nan 8.190 nan 0.000 0.447 57 K N -0.919 119.475 120.400 -0.010 0.000 2.097 57 K HA -0.222 4.100 4.320 0.004 0.000 0.206 57 K C 2.202 178.786 176.600 -0.028 0.000 1.049 57 K CA 1.930 58.190 56.287 -0.045 0.000 0.933 57 K CB -0.397 32.093 32.500 -0.016 0.000 0.717 57 K HN 0.546 nan 8.250 nan 0.000 0.442 58 Y N 1.853 122.066 120.300 -0.143 0.000 2.114 58 Y HA -0.205 4.345 4.550 0.001 0.000 0.284 58 Y C 1.861 177.600 175.900 -0.268 0.000 1.143 58 Y CA 1.321 59.314 58.100 -0.178 0.000 1.135 58 Y CB -0.349 38.012 38.460 -0.164 0.000 0.980 58 Y HN -0.077 nan 8.280 nan 0.000 0.499 59 I N -1.049 119.253 120.570 -0.446 0.000 2.226 59 I HA -0.306 3.866 4.170 0.004 0.000 0.245 59 I C 2.286 178.204 176.117 -0.332 0.000 1.100 59 I CA 1.252 62.196 61.300 -0.592 0.000 1.374 59 I CB -0.575 36.967 38.000 -0.763 0.000 1.057 59 I HN 0.092 nan 8.210 nan 0.000 0.413 60 V N 0.777 120.554 119.914 -0.228 0.000 2.287 60 V HA -0.282 3.840 4.120 0.004 0.000 0.248 60 V C 2.623 178.584 176.094 -0.222 0.000 1.053 60 V CA 1.813 63.908 62.300 -0.341 0.000 1.027 60 V CB -0.758 30.701 31.823 -0.607 0.000 0.646 60 V HN 0.376 nan 8.190 nan 0.000 0.447 61 R N -0.576 119.816 120.500 -0.181 0.000 2.092 61 R HA -0.045 4.297 4.340 0.004 0.000 0.231 61 R C 2.290 178.514 176.300 -0.127 0.000 1.119 61 R CA 1.200 57.232 56.100 -0.112 0.000 0.970 61 R CB -0.523 29.737 30.300 -0.067 0.000 0.864 61 R HN 0.451 nan 8.270 nan 0.000 0.440 62 L N 0.654 121.737 121.223 -0.234 0.000 2.042 62 L HA -0.214 4.128 4.340 0.004 0.000 0.210 62 L C 2.502 179.289 176.870 -0.138 0.000 1.076 62 L CA 1.267 55.961 54.840 -0.245 0.000 0.749 62 L CB -0.486 41.309 42.059 -0.440 0.000 0.893 62 L HN 0.188 nan 8.230 nan 0.000 0.432 63 L N -0.913 120.248 121.223 -0.104 0.000 2.042 63 L HA -0.256 4.086 4.340 0.004 0.000 0.210 63 L C 2.875 179.768 176.870 0.038 0.000 1.076 63 L CA 1.591 56.432 54.840 0.002 0.000 0.749 63 L CB -0.517 41.609 42.059 0.113 0.000 0.893 63 L HN 0.273 nan 8.230 nan 0.000 0.432 64 S N -0.179 115.549 115.700 0.047 0.000 2.368 64 S HA -0.190 4.283 4.470 0.004 0.000 0.224 64 S C 1.993 176.602 174.600 0.015 0.000 1.029 64 S CA 1.276 59.507 58.200 0.051 0.000 0.988 64 S CB -0.044 63.189 63.200 0.056 0.000 0.838 64 S HN 0.336 nan 8.310 nan 0.000 0.462 65 K N 0.593 120.986 120.400 -0.012 0.000 2.097 65 K HA -0.044 4.278 4.320 0.004 0.000 0.205 65 K C 2.291 178.882 176.600 -0.016 0.000 1.050 65 K CA 1.277 57.554 56.287 -0.017 0.000 0.938 65 K CB -0.134 32.347 32.500 -0.032 0.000 0.718 65 K HN 0.315 nan 8.250 nan 0.000 0.442 66 K N 0.677 121.063 120.400 -0.023 0.000 2.032 66 K HA -0.133 4.190 4.320 0.004 0.000 0.209 66 K C 2.042 178.640 176.600 -0.004 0.000 1.048 66 K CA 1.348 57.624 56.287 -0.018 0.000 0.927 66 K CB -0.180 32.305 32.500 -0.025 0.000 0.712 66 K HN -0.079 nan 8.250 nan 0.000 0.441 67 V N 1.515 121.433 119.914 0.007 0.000 2.343 67 V HA -0.312 3.811 4.120 0.004 0.000 0.247 67 V C 2.692 178.790 176.094 0.007 0.000 1.051 67 V CA 2.451 64.758 62.300 0.011 0.000 1.036 67 V CB -1.026 30.810 31.823 0.022 0.000 0.654 67 V HN 0.491 nan 8.190 nan 0.000 0.451 68 K N 0.040 120.444 120.400 0.007 0.000 2.059 68 K HA -0.106 4.216 4.320 0.004 0.000 0.212 68 K C 0.941 177.542 176.600 0.001 0.000 1.050 68 K CA 2.933 59.223 56.287 0.004 0.000 0.927 68 K CB -1.265 31.237 32.500 0.003 0.000 0.714 68 K HN 1.303 nan 8.250 nan 0.000 0.447 69 N N 0.000 118.699 118.700 -0.002 0.000 0.000 69 N HA 0.000 4.742 4.740 0.004 0.000 0.000 69 N CA 0.000 53.048 53.050 -0.003 0.000 0.000 69 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 69 N HN 0.000 nan 8.380 nan 0.000 0.000