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 1gtn_1_F DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.723 174.600 0.205 0.000 0.000 7 S CA 0.000 58.279 58.200 0.132 0.000 0.000 7 S CB 0.000 63.276 63.200 0.126 0.000 0.000 8 D N 2.708 123.227 120.400 0.197 0.000 2.419 8 D HA 0.451 5.091 4.640 -0.001 0.000 0.236 8 D C -0.040 176.430 176.300 0.283 0.000 1.165 8 D CA 0.875 54.986 54.000 0.185 0.000 0.882 8 D CB 0.338 41.224 40.800 0.143 0.000 1.201 8 D HN 0.421 nan 8.370 nan 0.000 0.443 9 F N -0.939 119.055 119.950 0.074 0.000 2.645 9 F HA 0.551 5.077 4.527 -0.001 0.000 0.310 9 F C -1.046 174.723 175.800 -0.051 0.000 1.102 9 F CA -1.274 56.711 58.000 -0.025 0.000 0.952 9 F CB 0.893 39.879 39.000 -0.024 0.000 1.326 9 F HN 0.090 nan 8.300 nan 0.000 0.456 10 V N 0.484 120.438 119.914 0.066 0.000 2.769 10 V HA 0.876 4.995 4.120 -0.001 0.000 0.312 10 V C -1.337 174.849 176.094 0.153 0.000 1.061 10 V CA -0.951 61.349 62.300 -0.000 0.000 0.931 10 V CB 1.377 33.151 31.823 -0.082 0.000 1.010 10 V HN 0.884 nan 8.190 nan 0.000 0.433 11 V N 5.511 125.502 119.914 0.129 0.000 2.427 11 V HA 0.582 4.702 4.120 -0.001 0.000 0.286 11 V C -0.239 175.896 176.094 0.069 0.000 1.034 11 V CA -0.234 62.144 62.300 0.131 0.000 0.893 11 V CB 1.335 33.254 31.823 0.159 0.000 0.982 11 V HN 0.822 nan 8.190 nan 0.000 0.452 12 I N 4.799 125.405 120.570 0.060 0.000 2.468 12 I HA 0.425 4.595 4.170 -0.001 0.000 0.285 12 I C -0.230 175.924 176.117 0.063 0.000 1.039 12 I CA -0.218 61.111 61.300 0.048 0.000 1.074 12 I CB 1.673 39.685 38.000 0.019 0.000 1.228 12 I HN 0.475 nan 8.210 nan 0.000 0.436 13 K N 5.175 125.633 120.400 0.096 0.000 2.185 13 K HA 0.791 5.110 4.320 -0.001 0.000 0.269 13 K C -0.510 176.133 176.600 0.073 0.000 0.987 13 K CA -0.616 55.723 56.287 0.086 0.000 0.865 13 K CB 1.448 34.017 32.500 0.115 0.000 1.090 13 K HN 0.688 nan 8.250 nan 0.000 0.450 14 A N 5.692 128.537 122.820 0.041 0.000 2.350 14 A HA 0.237 4.556 4.320 -0.001 0.000 0.293 14 A C 0.654 178.253 177.584 0.025 0.000 1.231 14 A CA -0.409 51.645 52.037 0.028 0.000 0.883 14 A CB -0.094 18.913 19.000 0.013 0.000 1.133 14 A HN 0.933 nan 8.150 nan 0.000 0.533 15 L N 1.632 122.874 121.223 0.032 0.000 2.599 15 L HA 0.131 4.471 4.340 -0.001 0.000 0.230 15 L C 1.012 177.888 176.870 0.011 0.000 1.141 15 L CA 0.551 55.405 54.840 0.023 0.000 0.877 15 L CB -0.379 41.702 42.059 0.037 0.000 1.009 15 L HN 0.930 nan 8.230 nan 0.000 0.447 16 E N -2.072 118.132 120.200 0.007 0.000 2.430 16 E HA 0.230 4.580 4.350 -0.001 0.000 0.279 16 E C -1.427 175.171 176.600 -0.003 0.000 1.003 16 E CA -0.974 55.427 56.400 0.001 0.000 0.801 16 E CB 1.158 30.858 29.700 -0.000 0.000 1.313 16 E HN -0.225 nan 8.360 nan 0.000 0.459 17 D N 0.200 120.596 120.400 -0.005 0.000 2.449 17 D HA 0.289 4.929 4.640 -0.001 0.000 0.236 17 D C 0.986 177.279 176.300 -0.013 0.000 1.149 17 D CA 2.144 56.139 54.000 -0.008 0.000 0.878 17 D CB 0.845 41.640 40.800 -0.008 0.000 1.198 17 D HN 0.850 nan 8.370 nan 0.000 0.446 18 G N 0.505 109.295 108.800 -0.017 0.000 2.147 18 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 18 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 18 G C 0.386 175.267 174.900 -0.033 0.000 1.005 18 G CA 0.156 45.240 45.100 -0.026 0.000 0.713 18 G HN 0.475 nan 8.290 nan 0.000 0.515 19 V N 0.577 120.475 119.914 -0.026 0.000 3.096 19 V HA 0.352 4.471 4.120 -0.001 0.000 0.306 19 V C 0.747 176.812 176.094 -0.048 0.000 1.088 19 V CA -0.090 62.191 62.300 -0.031 0.000 1.129 19 V CB 1.671 33.484 31.823 -0.016 0.000 1.014 19 V HN 0.462 nan 8.190 nan 0.000 0.486 20 N N 2.046 120.709 118.700 -0.063 0.000 2.504 20 N HA 0.344 5.084 4.740 -0.001 0.000 0.280 20 N C -1.489 173.963 175.510 -0.096 0.000 1.052 20 N CA -0.286 52.706 53.050 -0.096 0.000 0.887 20 N CB 1.997 40.410 38.487 -0.122 0.000 1.323 20 N HN 0.363 nan 8.380 nan 0.000 0.509 21 V N 5.371 125.230 119.914 -0.091 0.000 2.333 21 V HA 0.465 4.585 4.120 -0.001 0.000 0.274 21 V C 0.362 176.395 176.094 -0.101 0.000 1.028 21 V CA -0.490 61.767 62.300 -0.073 0.000 0.851 21 V CB 0.814 32.616 31.823 -0.035 0.000 1.000 21 V HN 0.485 nan 8.190 nan 0.000 0.456 22 I N 4.142 124.648 120.570 -0.106 0.000 2.339 22 I HA 0.546 4.716 4.170 -0.001 0.000 0.290 22 I C 0.947 177.021 176.117 -0.071 0.000 0.994 22 I CA -0.105 61.118 61.300 -0.128 0.000 1.191 22 I CB 1.641 39.538 38.000 -0.171 0.000 1.343 22 I HN 0.673 nan 8.210 nan 0.000 0.458 23 G N 6.830 115.566 108.800 -0.107 0.000 2.325 23 G HA2 0.563 4.523 3.960 -0.001 0.000 0.298 23 G HA3 0.563 4.523 3.960 -0.001 0.000 0.298 23 G C -0.771 174.019 174.900 -0.183 0.000 1.134 23 G CA -0.368 44.630 45.100 -0.170 0.000 0.876 23 G HN 0.253 nan 8.290 nan 0.000 0.452 24 L N 1.988 123.238 121.223 0.045 0.000 2.307 24 L HA 0.388 4.727 4.340 -0.001 0.000 0.282 24 L C 1.301 178.349 176.870 0.297 0.000 1.051 24 L CA -0.578 54.353 54.840 0.151 0.000 0.804 24 L CB 1.527 43.672 42.059 0.142 0.000 1.197 24 L HN 0.675 nan 8.230 nan 0.000 0.431 25 T N 0.536 115.298 114.554 0.347 0.000 2.928 25 T HA 0.202 4.551 4.350 -0.001 0.000 0.305 25 T C 0.345 175.152 174.700 0.178 0.000 1.035 25 T CA -0.572 61.713 62.100 0.308 0.000 1.145 25 T CB 0.313 69.298 68.868 0.196 0.000 0.963 25 T HN 0.577 nan 8.240 nan 0.000 0.545 26 R N 1.754 122.336 120.500 0.138 0.000 2.539 26 R HA 0.547 4.886 4.340 -0.001 0.000 0.275 26 R C 0.718 177.041 176.300 0.038 0.000 1.077 26 R CA 0.747 56.890 56.100 0.071 0.000 1.097 26 R CB -0.155 30.162 30.300 0.028 0.000 1.018 26 R HN 1.197 nan 8.270 nan 0.000 0.483 27 G N 1.039 109.855 108.800 0.025 0.000 2.316 27 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.349 27 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.349 27 G C -0.007 174.903 174.900 0.018 0.000 1.274 27 G CA -0.198 44.910 45.100 0.013 0.000 1.018 27 G HN 0.709 nan 8.290 nan 0.000 0.486 28 A N -0.801 122.027 122.820 0.013 0.000 2.066 28 A HA 0.275 4.594 4.320 -0.001 0.000 0.218 28 A C 0.792 178.388 177.584 0.020 0.000 1.157 28 A CA 1.953 53.998 52.037 0.013 0.000 0.670 28 A CB -0.318 18.688 19.000 0.008 0.000 0.804 28 A HN 0.586 nan 8.150 nan 0.000 0.453 29 D N 0.011 120.426 120.400 0.025 0.000 2.185 29 D HA 0.397 5.036 4.640 -0.001 0.000 0.247 29 D C -0.926 175.401 176.300 0.045 0.000 1.027 29 D CA 0.099 54.116 54.000 0.030 0.000 0.861 29 D CB 1.445 42.260 40.800 0.024 0.000 1.202 29 D HN -0.021 nan 8.370 nan 0.000 0.453 30 T N 2.585 117.168 114.554 0.048 0.000 2.809 30 T HA 0.491 4.841 4.350 -0.001 0.000 0.296 30 T C 0.176 174.919 174.700 0.071 0.000 1.015 30 T CA -0.649 61.491 62.100 0.067 0.000 0.954 30 T CB 1.385 70.290 68.868 0.062 0.000 0.950 30 T HN 0.168 nan 8.240 nan 0.000 0.450 31 R N 1.559 122.111 120.500 0.088 0.000 2.680 31 R HA 0.428 4.768 4.340 -0.001 0.000 0.269 31 R C -1.111 175.255 176.300 0.110 0.000 1.026 31 R CA -1.011 55.129 56.100 0.068 0.000 0.889 31 R CB 1.943 32.242 30.300 -0.003 0.000 1.241 31 R HN 0.680 nan 8.270 nan 0.000 0.463 32 F N 1.967 121.934 119.950 0.028 0.000 2.443 32 F HA 0.232 4.758 4.527 -0.001 0.000 0.353 32 F C 0.940 176.755 175.800 0.025 0.000 1.101 32 F CA 0.056 58.044 58.000 -0.021 0.000 1.226 32 F CB 0.578 39.544 39.000 -0.057 0.000 1.140 32 F HN 0.707 nan 8.300 nan 0.000 0.557 33 H N 0.088 119.215 119.070 0.095 0.000 2.885 33 H HA 0.333 4.888 4.556 -0.001 0.000 0.260 33 H C -0.649 174.800 175.328 0.202 0.000 0.985 33 H CA 0.275 56.324 56.048 0.002 0.000 1.210 33 H CB -0.192 29.596 29.762 0.042 0.000 1.466 33 H HN 0.777 nan 8.280 nan 0.000 0.493 34 H N -0.280 118.794 119.070 0.006 0.000 3.085 34 H HA 0.546 5.101 4.556 -0.001 0.000 0.356 34 H C -1.639 173.751 175.328 0.103 0.000 1.178 34 H CA -0.740 55.382 56.048 0.123 0.000 1.214 34 H CB 2.150 31.971 29.762 0.098 0.000 1.881 34 H HN 0.152 nan 8.280 nan 0.000 0.538 35 S N 3.328 118.606 115.700 -0.704 0.000 2.733 35 S HA 0.288 4.758 4.470 -0.001 0.000 0.307 35 S C -1.186 173.036 174.600 -0.629 0.000 1.127 35 S CA -0.663 57.226 58.200 -0.518 0.000 1.097 35 S CB 0.548 63.519 63.200 -0.382 0.000 1.003 35 S HN 0.622 nan 8.310 nan 0.000 0.477 36 E N 4.013 124.006 120.200 -0.345 0.000 2.115 36 E HA 0.326 4.675 4.350 -0.001 0.000 0.282 36 E C -0.616 175.938 176.600 -0.077 0.000 0.987 36 E CA -0.404 55.934 56.400 -0.104 0.000 0.797 36 E CB 0.567 30.336 29.700 0.116 0.000 1.086 36 E HN 0.439 nan 8.360 nan 0.000 0.397 37 K N 4.369 124.732 120.400 -0.062 0.000 2.174 37 K HA 0.407 4.727 4.320 -0.001 0.000 0.275 37 K C -0.375 176.212 176.600 -0.021 0.000 1.015 37 K CA -0.579 55.677 56.287 -0.051 0.000 0.933 37 K CB 1.004 33.474 32.500 -0.050 0.000 1.025 37 K HN 0.539 nan 8.250 nan 0.000 0.463 38 L N 2.283 123.494 121.223 -0.020 0.000 2.365 38 L HA 0.366 4.706 4.340 -0.001 0.000 0.273 38 L C -0.269 176.596 176.870 -0.008 0.000 1.000 38 L CA -1.104 53.731 54.840 -0.007 0.000 0.819 38 L CB 1.843 43.901 42.059 -0.002 0.000 1.284 38 L HN 0.476 nan 8.230 nan 0.000 0.418 39 D N 1.080 121.478 120.400 -0.004 0.000 2.388 39 D HA 0.148 4.787 4.640 -0.001 0.000 0.254 39 D C -0.142 176.157 176.300 -0.001 0.000 1.111 39 D CA -0.617 53.381 54.000 -0.004 0.000 0.993 39 D CB 1.251 42.049 40.800 -0.004 0.000 1.118 39 D HN 0.291 nan 8.370 nan 0.000 0.502 40 K N 0.005 120.404 120.400 -0.002 0.000 2.440 40 K HA 0.132 4.451 4.320 -0.001 0.000 0.275 40 K C 0.938 177.538 176.600 -0.001 0.000 1.082 40 K CA 1.034 57.321 56.287 -0.000 0.000 1.135 40 K CB -0.417 32.081 32.500 -0.003 0.000 0.864 40 K HN 0.619 nan 8.250 nan 0.000 0.479 41 G N 2.857 111.658 108.800 0.002 0.000 2.234 41 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.235 41 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.235 41 G C -0.231 174.671 174.900 0.003 0.000 0.997 41 G CA 0.099 45.199 45.100 -0.001 0.000 0.623 41 G HN 0.658 nan 8.290 nan 0.000 0.514 42 E N 0.092 120.296 120.200 0.006 0.000 2.383 42 E HA 0.476 4.825 4.350 -0.001 0.000 0.264 42 E C -0.092 176.517 176.600 0.015 0.000 1.050 42 E CA -0.093 56.311 56.400 0.008 0.000 0.896 42 E CB 1.817 31.520 29.700 0.006 0.000 0.982 42 E HN 0.148 nan 8.360 nan 0.000 0.424 43 V N 3.433 123.357 119.914 0.016 0.000 2.628 43 V HA 0.394 4.514 4.120 -0.001 0.000 0.306 43 V C -0.784 175.321 176.094 0.019 0.000 1.045 43 V CA -0.841 61.473 62.300 0.024 0.000 0.905 43 V CB 1.744 33.583 31.823 0.026 0.000 0.997 43 V HN 0.418 nan 8.190 nan 0.000 0.436 44 L N 5.239 126.476 121.223 0.024 0.000 2.386 44 L HA 0.735 5.074 4.340 -0.001 0.000 0.271 44 L C -1.130 175.754 176.870 0.024 0.000 0.993 44 L CA -0.042 54.808 54.840 0.017 0.000 0.819 44 L CB 1.764 43.833 42.059 0.017 0.000 1.294 44 L HN 0.557 nan 8.230 nan 0.000 0.414 45 I N 5.082 125.655 120.570 0.005 0.000 2.382 45 I HA 0.735 4.904 4.170 -0.001 0.000 0.285 45 I C -0.145 175.969 176.117 -0.006 0.000 1.007 45 I CA -0.192 61.115 61.300 0.010 0.000 1.142 45 I CB 1.600 39.550 38.000 -0.083 0.000 1.289 45 I HN 0.672 nan 8.210 nan 0.000 0.453 46 A N 5.836 128.677 122.820 0.034 0.000 2.331 46 A HA 0.738 5.057 4.320 -0.001 0.000 0.320 46 A C -0.475 177.103 177.584 -0.009 0.000 1.138 46 A CA -0.597 51.435 52.037 -0.008 0.000 0.790 46 A CB 0.975 19.948 19.000 -0.045 0.000 1.206 46 A HN 0.665 nan 8.150 nan 0.000 0.470 47 Q N 0.511 120.311 119.800 -0.001 0.000 2.221 47 Q HA 0.493 4.832 4.340 -0.001 0.000 0.242 47 Q C -1.212 174.744 176.000 -0.072 0.000 0.940 47 Q CA -0.313 55.510 55.803 0.034 0.000 0.896 47 Q CB 1.166 29.964 28.738 0.099 0.000 1.226 47 Q HN 0.668 nan 8.270 nan 0.000 0.463 48 F N 0.704 120.715 119.950 0.102 0.000 2.389 48 F HA 0.271 4.798 4.527 -0.000 0.000 0.337 48 F C 0.951 176.798 175.800 0.077 0.000 1.112 48 F CA 0.152 58.202 58.000 0.082 0.000 1.192 48 F CB 1.192 40.226 39.000 0.057 0.000 1.185 48 F HN 0.492 nan 8.300 nan 0.000 0.552 49 T N -1.938 112.781 114.554 0.275 0.000 2.754 49 T HA 0.248 4.598 4.350 -0.001 0.000 0.296 49 T C 0.707 175.466 174.700 0.099 0.000 1.205 49 T CA -0.731 61.468 62.100 0.165 0.000 1.009 49 T CB 1.331 70.295 68.868 0.160 0.000 1.368 49 T HN 0.651 nan 8.240 nan 0.000 0.509 50 E N -0.230 119.978 120.200 0.014 0.000 2.147 50 E HA -0.279 4.071 4.350 -0.001 0.000 0.199 50 E C 1.283 177.697 176.600 -0.310 0.000 1.005 50 E CA 1.990 58.285 56.400 -0.175 0.000 0.810 50 E CB -0.206 29.318 29.700 -0.293 0.000 0.736 50 E HN 0.770 nan 8.360 nan 0.000 0.460 51 H N -1.685 117.394 119.070 0.015 0.000 2.595 51 H HA 0.206 4.762 4.556 -0.001 0.000 0.265 51 H C -0.211 175.169 175.328 0.087 0.000 0.953 51 H CA 0.764 56.786 56.048 -0.043 0.000 1.197 51 H CB 0.934 30.565 29.762 -0.218 0.000 1.438 51 H HN -0.110 nan 8.280 nan 0.000 0.531 52 T N 0.222 114.952 114.554 0.294 0.000 2.809 52 T HA 0.222 4.571 4.350 -0.001 0.000 0.296 52 T C 0.519 175.437 174.700 0.364 0.000 1.015 52 T CA -0.400 61.927 62.100 0.378 0.000 0.954 52 T CB 1.176 70.257 68.868 0.356 0.000 0.950 52 T HN 0.319 nan 8.240 nan 0.000 0.450 53 S N 1.114 117.005 115.700 0.318 0.000 2.603 53 S HA 0.660 5.130 4.470 -0.001 0.000 0.232 53 S C 0.396 175.178 174.600 0.304 0.000 1.016 53 S CA -0.397 57.963 58.200 0.267 0.000 0.976 53 S CB 0.498 63.758 63.200 0.102 0.000 0.921 53 S HN 0.850 nan 8.310 nan 0.000 0.516 54 A N 0.999 124.048 122.820 0.381 0.000 2.566 54 A HA 0.746 5.065 4.320 -0.001 0.000 0.297 54 A C -1.410 176.318 177.584 0.240 0.000 1.059 54 A CA -0.727 51.527 52.037 0.363 0.000 0.691 54 A CB 0.952 20.067 19.000 0.191 0.000 1.282 54 A HN 0.381 nan 8.150 nan 0.000 0.401 55 I N 1.161 121.844 120.570 0.188 0.000 2.498 55 I HA 0.459 4.629 4.170 -0.001 0.000 0.290 55 I C -0.265 175.874 176.117 0.037 0.000 1.032 55 I CA -0.569 60.758 61.300 0.044 0.000 1.073 55 I CB 2.337 40.289 38.000 -0.080 0.000 1.251 55 I HN 0.666 nan 8.210 nan 0.000 0.426 56 K N 4.992 125.393 120.400 0.002 0.000 2.292 56 K HA 0.686 5.006 4.320 -0.001 0.000 0.257 56 K C -1.408 175.169 176.600 -0.039 0.000 0.940 56 K CA -0.566 55.715 56.287 -0.012 0.000 0.811 56 K CB 2.152 34.640 32.500 -0.019 0.000 1.120 56 K HN 0.363 nan 8.250 nan 0.000 0.428 57 V N 4.436 124.331 119.914 -0.032 0.000 2.417 57 V HA 0.478 4.597 4.120 -0.001 0.000 0.291 57 V C -0.246 175.824 176.094 -0.040 0.000 1.024 57 V CA -0.837 61.440 62.300 -0.039 0.000 0.861 57 V CB 1.439 33.245 31.823 -0.028 0.000 0.985 57 V HN 0.716 nan 8.190 nan 0.000 0.436 58 R N 2.561 123.029 120.500 -0.052 0.000 2.494 58 R HA 0.738 5.077 4.340 -0.001 0.000 0.305 58 R C 0.264 176.540 176.300 -0.040 0.000 0.959 58 R CA 0.241 56.312 56.100 -0.050 0.000 0.864 58 R CB 1.957 32.215 30.300 -0.071 0.000 1.159 58 R HN 1.158 nan 8.270 nan 0.000 0.446 59 G N 2.037 110.820 108.800 -0.029 0.000 2.603 59 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.686 59 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.686 59 G C -1.186 173.709 174.900 -0.008 0.000 1.286 59 G CA -0.918 44.170 45.100 -0.019 0.000 0.871 59 G HN 0.512 nan 8.290 nan 0.000 0.568 60 K N 0.412 120.813 120.400 0.001 0.000 2.338 60 K HA 0.590 4.910 4.320 -0.001 0.000 0.290 60 K C 0.391 177.008 176.600 0.027 0.000 1.069 60 K CA 0.498 56.793 56.287 0.014 0.000 0.941 60 K CB 0.036 32.546 32.500 0.016 0.000 1.023 60 K HN 1.328 nan 8.250 nan 0.000 0.477 61 A N 4.086 126.928 122.820 0.037 0.000 2.556 61 A HA 0.368 4.688 4.320 -0.001 0.000 0.294 61 A C -2.068 175.575 177.584 0.099 0.000 1.091 61 A CA -0.718 51.355 52.037 0.060 0.000 0.704 61 A CB 0.815 19.834 19.000 0.032 0.000 1.300 61 A HN 0.705 nan 8.150 nan 0.000 0.406 62 Y N 0.965 121.265 120.300 0.000 0.000 2.330 62 Y HA 0.710 5.260 4.550 -0.001 0.000 0.336 62 Y C -0.652 175.252 175.900 0.006 0.000 1.036 62 Y CA -0.472 57.631 58.100 0.004 0.000 1.125 62 Y CB 0.959 39.422 38.460 0.006 0.000 1.194 62 Y HN 0.508 nan 8.280 nan 0.000 0.469 63 I N 6.086 126.474 120.570 -0.304 0.000 2.499 63 I HA 0.330 4.500 4.170 -0.001 0.000 0.288 63 I C -1.178 174.798 176.117 -0.235 0.000 1.048 63 I CA -0.752 60.445 61.300 -0.172 0.000 1.062 63 I CB 2.050 39.986 38.000 -0.107 0.000 1.238 63 I HN 0.504 nan 8.210 nan 0.000 0.426 64 Q N 4.599 124.335 119.800 -0.106 0.000 2.322 64 Q HA 0.618 4.957 4.340 -0.001 0.000 0.265 64 Q C -0.418 175.523 176.000 -0.097 0.000 0.985 64 Q CA -0.737 55.014 55.803 -0.086 0.000 0.849 64 Q CB 2.686 31.427 28.738 0.006 0.000 1.274 64 Q HN 0.765 nan 8.270 nan 0.000 0.449 65 T N -1.968 112.506 114.554 -0.132 0.000 2.864 65 T HA 0.392 4.741 4.350 -0.001 0.000 0.289 65 T C 0.697 175.253 174.700 -0.240 0.000 1.082 65 T CA -0.875 61.100 62.100 -0.209 0.000 1.009 65 T CB 1.598 70.354 68.868 -0.186 0.000 1.234 65 T HN 0.631 nan 8.240 nan 0.000 0.526 66 R N -0.401 119.887 120.500 -0.353 0.000 2.153 66 R HA -0.181 4.159 4.340 -0.001 0.000 0.252 66 R C 1.532 177.710 176.300 -0.203 0.000 1.158 66 R CA 2.028 57.939 56.100 -0.315 0.000 0.975 66 R CB -0.448 29.594 30.300 -0.429 0.000 0.871 66 R HN 0.670 nan 8.270 nan 0.000 0.450 67 H N -1.415 117.620 119.070 -0.058 0.000 2.533 67 H HA 0.316 4.871 4.556 -0.001 0.000 0.271 67 H C 1.016 176.318 175.328 -0.044 0.000 1.000 67 H CA 0.804 56.826 56.048 -0.043 0.000 1.149 67 H CB 0.351 30.092 29.762 -0.035 0.000 1.375 67 H HN 0.458 nan 8.280 nan 0.000 0.582 68 G N 0.175 108.980 108.800 0.009 0.000 2.331 68 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.479 68 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.479 68 G C -0.819 174.043 174.900 -0.064 0.000 1.262 68 G CA -0.466 44.628 45.100 -0.010 0.000 1.029 68 G HN 0.418 nan 8.290 nan 0.000 0.487 69 V N -1.306 118.552 119.914 -0.094 0.000 2.617 69 V HA 0.915 5.034 4.120 -0.001 0.000 0.298 69 V C 0.059 176.034 176.094 -0.199 0.000 1.048 69 V CA -0.458 61.705 62.300 -0.229 0.000 0.964 69 V CB 1.408 32.996 31.823 -0.391 0.000 1.004 69 V HN 1.725 nan 8.190 nan 0.000 0.466 70 I N 2.650 123.072 120.570 -0.247 0.000 2.769 70 I HA 0.598 4.767 4.170 -0.001 0.000 0.298 70 I C -0.535 175.460 176.117 -0.202 0.000 1.128 70 I CA -0.245 60.958 61.300 -0.162 0.000 1.031 70 I CB 2.395 40.345 38.000 -0.085 0.000 1.235 70 I HN 0.894 nan 8.210 nan 0.000 0.423 71 E N 4.421 124.550 120.200 -0.119 0.000 2.158 71 E HA 0.441 4.791 4.350 -0.001 0.000 0.271 71 E C -0.918 175.665 176.600 -0.028 0.000 0.911 71 E CA -0.696 55.664 56.400 -0.067 0.000 0.767 71 E CB 1.472 31.171 29.700 -0.003 0.000 1.120 71 E HN 0.627 nan 8.360 nan 0.000 0.405 72 S N 2.793 118.482 115.700 -0.019 0.000 2.601 72 S HA 0.348 4.817 4.470 -0.001 0.000 0.271 72 S C -0.077 174.524 174.600 0.002 0.000 1.305 72 S CA -0.778 57.416 58.200 -0.010 0.000 1.022 72 S CB 1.334 64.526 63.200 -0.013 0.000 0.940 72 S HN 0.449 nan 8.310 nan 0.000 0.525 73 E N 0.268 120.468 120.200 -0.001 0.000 2.272 73 E HA 0.554 4.903 4.350 -0.001 0.000 0.269 73 E C 0.008 176.605 176.600 -0.004 0.000 0.877 73 E CA -0.949 55.452 56.400 0.002 0.000 0.755 73 E CB 2.063 31.766 29.700 0.004 0.000 1.192 73 E HN 0.806 nan 8.360 nan 0.000 0.422 74 G N 1.868 110.666 108.800 -0.004 0.000 2.522 74 G HA2 0.293 4.252 3.960 -0.001 0.000 0.304 74 G HA3 0.293 4.252 3.960 -0.001 0.000 0.304 74 G C -0.149 174.746 174.900 -0.009 0.000 1.210 74 G CA -0.521 44.573 45.100 -0.010 0.000 0.960 74 G HN 0.152 nan 8.290 nan 0.000 0.497 75 K N 0.000 120.392 120.400 -0.013 0.000 2.780 75 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 75 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 75 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543