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 3cc7_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.720 176.600 0.200 0.000 1.382 7 E CA 0.000 56.540 56.400 0.233 0.000 0.976 7 E CB 0.000 29.788 29.700 0.146 0.000 0.812 8 R N 1.040 121.693 120.500 0.256 0.000 2.712 8 R HA 0.541 4.881 4.340 0.000 0.000 0.272 8 R C -1.850 174.567 176.300 0.196 0.000 1.032 8 R CA -0.887 55.322 56.100 0.182 0.000 0.874 8 R CB 1.067 31.442 30.300 0.126 0.000 1.256 8 R HN 0.152 nan 8.270 nan 0.000 0.468 9 V N 1.941 121.928 119.914 0.121 0.000 2.407 9 V HA 0.471 4.591 4.120 0.000 0.000 0.278 9 V C -0.359 175.791 176.094 0.093 0.000 1.037 9 V CA -0.509 61.849 62.300 0.098 0.000 0.900 9 V CB 1.452 33.309 31.823 0.057 0.000 0.983 9 V HN 0.507 nan 8.190 nan 0.000 0.459 10 V N 3.463 123.441 119.914 0.106 0.000 2.735 10 V HA 0.456 4.576 4.120 0.000 0.000 0.310 10 V C 0.099 176.203 176.094 0.016 0.000 1.061 10 V CA -0.578 61.772 62.300 0.083 0.000 0.913 10 V CB 2.491 34.425 31.823 0.185 0.000 1.005 10 V HN 0.855 nan 8.190 nan 0.000 0.428 11 T N 5.871 120.412 114.554 -0.022 0.000 2.738 11 T HA 0.489 4.839 4.350 0.000 0.000 0.298 11 T C -0.106 174.497 174.700 -0.162 0.000 0.962 11 T CA -0.144 61.918 62.100 -0.064 0.000 0.972 11 T CB 0.069 68.912 68.868 -0.041 0.000 0.928 11 T HN 0.341 nan 8.240 nan 0.000 0.474 12 I N 6.782 127.213 120.570 -0.231 0.000 2.297 12 I HA 0.282 4.452 4.170 0.000 0.000 0.291 12 I C -2.128 173.855 176.117 -0.223 0.000 1.033 12 I CA -3.179 57.871 61.300 -0.418 0.000 1.253 12 I CB 0.663 38.437 38.000 -0.375 0.000 1.396 12 I HN 0.276 nan 8.210 nan 0.000 0.476 13 P HA 0.255 nan 4.420 nan 0.000 0.281 13 P C -0.216 177.048 177.300 -0.061 0.000 1.252 13 P CA -0.280 62.774 63.100 -0.076 0.000 0.778 13 P CB 1.490 33.174 31.700 -0.027 0.000 0.895 14 L N 3.853 125.045 121.223 -0.051 0.000 3.062 14 L HA 0.305 4.645 4.340 0.000 0.000 0.255 14 L C 2.083 178.932 176.870 -0.035 0.000 1.274 14 L CA -0.305 54.509 54.840 -0.044 0.000 1.047 14 L CB -0.323 41.702 42.059 -0.056 0.000 1.402 14 L HN 0.325 nan 8.230 nan 0.000 0.550 15 R N -1.830 118.657 120.500 -0.023 0.000 2.236 15 R HA -0.020 4.320 4.340 0.000 0.000 0.208 15 R C 0.569 176.860 176.300 -0.014 0.000 1.036 15 R CA 0.708 56.797 56.100 -0.018 0.000 1.001 15 R CB -0.177 30.116 30.300 -0.011 0.000 0.896 15 R HN 0.131 nan 8.270 nan 0.000 0.464 16 D N 1.579 121.974 120.400 -0.008 0.000 2.371 16 D HA 0.026 4.666 4.640 0.000 0.000 0.221 16 D C 1.432 177.722 176.300 -0.016 0.000 0.986 16 D CA 0.980 54.977 54.000 -0.004 0.000 0.899 16 D CB 0.290 41.096 40.800 0.009 0.000 0.902 16 D HN 0.436 nan 8.370 nan 0.000 0.530 17 A N 0.281 123.084 122.820 -0.029 0.000 2.235 17 A HA -0.048 4.272 4.320 0.000 0.000 0.208 17 A C 1.940 179.496 177.584 -0.047 0.000 1.172 17 A CA 0.282 52.292 52.037 -0.046 0.000 0.786 17 A CB -0.200 18.760 19.000 -0.067 0.000 0.804 17 A HN 0.087 nan 8.150 nan 0.000 0.479 18 R N -0.637 119.842 120.500 -0.034 0.000 2.276 18 R HA 0.095 4.435 4.340 0.000 0.000 0.203 18 R C 2.059 178.347 176.300 -0.020 0.000 1.017 18 R CA 0.764 56.847 56.100 -0.028 0.000 1.010 18 R CB -0.167 30.121 30.300 -0.021 0.000 0.900 18 R HN 0.465 nan 8.270 nan 0.000 0.469 19 A N 1.114 123.923 122.820 -0.018 0.000 2.067 19 A HA -0.079 4.241 4.320 0.000 0.000 0.217 19 A C 0.884 178.458 177.584 -0.016 0.000 1.156 19 A CA 0.397 52.427 52.037 -0.012 0.000 0.683 19 A CB 0.021 19.016 19.000 -0.008 0.000 0.808 19 A HN 0.143 nan 8.150 nan 0.000 0.455 20 E N 1.137 121.319 120.200 -0.029 0.000 2.301 20 E HA 0.340 4.690 4.350 0.000 0.000 0.275 20 E C -2.556 174.018 176.600 -0.043 0.000 1.030 20 E CA -2.758 53.617 56.400 -0.041 0.000 0.852 20 E CB 0.591 30.253 29.700 -0.064 0.000 1.060 20 E HN 0.119 nan 8.360 nan 0.000 0.401 21 P HA -0.066 nan 4.420 nan 0.000 0.262 21 P C -0.064 177.220 177.300 -0.027 0.000 1.182 21 P CA 0.080 63.188 63.100 0.013 0.000 0.761 21 P CB 0.583 32.336 31.700 0.088 0.000 0.795 22 N N 2.639 121.362 118.700 0.038 0.000 2.069 22 N HA -0.223 4.517 4.740 0.000 0.000 0.196 22 N C 1.602 177.114 175.510 0.004 0.000 1.024 22 N CA 1.634 54.693 53.050 0.015 0.000 0.869 22 N CB -1.015 37.493 38.487 0.034 0.000 1.035 22 N HN 0.679 nan 8.380 nan 0.000 0.434 23 H N 0.148 119.193 119.070 -0.042 0.000 2.567 23 H HA 0.099 4.655 4.556 0.000 0.000 0.276 23 H C 0.015 175.308 175.328 -0.059 0.000 1.016 23 H CA 0.721 56.745 56.048 -0.041 0.000 1.186 23 H CB -0.137 29.615 29.762 -0.017 0.000 1.351 23 H HN 0.244 nan 8.280 nan 0.000 0.605 24 K N 0.460 120.610 120.400 -0.417 0.000 2.644 24 K HA 0.261 4.581 4.320 0.000 0.000 0.198 24 K C 1.421 177.850 176.600 -0.285 0.000 1.113 24 K CA -0.302 55.758 56.287 -0.378 0.000 1.073 24 K CB 0.948 33.177 32.500 -0.452 0.000 0.811 24 K HN 0.023 nan 8.250 nan 0.000 0.508 25 R N 0.976 121.323 120.500 -0.254 0.000 2.091 25 R HA -0.102 4.238 4.340 0.000 0.000 0.238 25 R C 2.255 178.371 176.300 -0.306 0.000 1.136 25 R CA 1.674 57.638 56.100 -0.226 0.000 0.959 25 R CB -0.376 29.818 30.300 -0.177 0.000 0.856 25 R HN 0.227 nan 8.270 nan 0.000 0.437 26 A N 1.755 124.269 122.820 -0.510 0.000 1.917 26 A HA -0.261 4.059 4.320 0.000 0.000 0.219 26 A C 1.475 178.742 177.584 -0.528 0.000 1.182 26 A CA 2.230 53.778 52.037 -0.816 0.000 0.633 26 A CB -0.576 17.325 19.000 -1.832 0.000 0.819 26 A HN 0.273 nan 8.150 nan 0.000 0.448 27 D N -0.699 119.494 120.400 -0.344 0.000 2.084 27 D HA -0.136 4.504 4.640 0.000 0.000 0.194 27 D C 1.948 178.220 176.300 -0.046 0.000 0.990 27 D CA 1.680 55.651 54.000 -0.048 0.000 0.826 27 D CB -0.182 40.614 40.800 -0.006 0.000 0.971 27 D HN 0.361 nan 8.370 nan 0.000 0.453 28 K N 0.781 121.126 120.400 -0.091 0.000 2.147 28 K HA 0.010 4.330 4.320 0.000 0.000 0.205 28 K C 1.739 178.309 176.600 -0.050 0.000 1.049 28 K CA 1.178 57.429 56.287 -0.059 0.000 0.936 28 K CB -0.490 31.968 32.500 -0.070 0.000 0.722 28 K HN 0.104 nan 8.250 nan 0.000 0.446 29 A N 0.157 122.925 122.820 -0.086 0.000 1.877 29 A HA -0.149 4.171 4.320 0.000 0.000 0.216 29 A C 2.136 179.707 177.584 -0.022 0.000 1.186 29 A CA 1.873 53.868 52.037 -0.069 0.000 0.620 29 A CB -0.553 18.376 19.000 -0.118 0.000 0.822 29 A HN 0.365 nan 8.150 nan 0.000 0.443 30 M N -0.230 119.372 119.600 0.003 0.000 2.267 30 M HA -0.033 4.447 4.480 0.000 0.000 0.263 30 M C 1.665 177.995 176.300 0.049 0.000 1.063 30 M CA 1.232 56.569 55.300 0.062 0.000 1.090 30 M CB -0.604 32.086 32.600 0.149 0.000 1.392 30 M HN 0.468 nan 8.290 nan 0.000 0.422 31 I N -1.724 118.866 120.570 0.033 0.000 2.400 31 I HA -0.234 3.936 4.170 0.000 0.000 0.248 31 I C 1.948 178.088 176.117 0.039 0.000 1.109 31 I CA 0.636 61.956 61.300 0.033 0.000 1.425 31 I CB -0.336 37.678 38.000 0.023 0.000 1.094 31 I HN 0.194 nan 8.210 nan 0.000 0.425 32 L N 0.714 121.955 121.223 0.031 0.000 2.042 32 L HA -0.250 4.090 4.340 0.000 0.000 0.210 32 L C 2.559 179.479 176.870 0.083 0.000 1.076 32 L CA 1.635 56.505 54.840 0.050 0.000 0.749 32 L CB -0.499 41.575 42.059 0.025 0.000 0.893 32 L HN 0.241 nan 8.230 nan 0.000 0.432 33 I N -0.479 120.122 120.570 0.053 0.000 2.163 33 I HA -0.345 3.825 4.170 0.000 0.000 0.243 33 I C 2.870 179.050 176.117 0.105 0.000 1.085 33 I CA 1.385 62.722 61.300 0.061 0.000 1.347 33 I CB -0.378 37.638 38.000 0.027 0.000 1.044 33 I HN 0.265 nan 8.210 nan 0.000 0.408 34 R N 1.167 121.710 120.500 0.073 0.000 2.081 34 R HA -0.197 4.143 4.340 0.000 0.000 0.235 34 R C 2.108 178.458 176.300 0.082 0.000 1.131 34 R CA 1.724 57.860 56.100 0.060 0.000 0.960 34 R CB -0.105 30.218 30.300 0.038 0.000 0.856 34 R HN 0.427 nan 8.270 nan 0.000 0.436 35 E N -0.849 119.407 120.200 0.093 0.000 2.106 35 E HA -0.225 4.125 4.350 0.000 0.000 0.192 35 E C 1.981 178.660 176.600 0.132 0.000 0.984 35 E CA 0.931 57.383 56.400 0.087 0.000 0.806 35 E CB -0.273 29.471 29.700 0.073 0.000 0.750 35 E HN 0.484 nan 8.360 nan 0.000 0.458 36 H N 1.307 120.443 119.070 0.109 0.000 2.293 36 H HA -0.077 4.479 4.556 0.000 0.000 0.300 36 H C 2.223 177.731 175.328 0.300 0.000 1.082 36 H CA 1.352 57.530 56.048 0.216 0.000 1.308 36 H CB -0.075 29.797 29.762 0.183 0.000 1.375 36 H HN 0.111 nan 8.280 nan 0.000 0.495 37 L N 0.288 121.729 121.223 0.364 0.000 2.131 37 L HA -0.160 4.180 4.340 0.000 0.000 0.210 37 L C 3.062 180.093 176.870 0.268 0.000 1.092 37 L CA 0.995 56.028 54.840 0.321 0.000 0.759 37 L CB -0.488 41.611 42.059 0.067 0.000 0.903 37 L HN 0.283 nan 8.230 nan 0.000 0.435 38 A N 0.056 122.961 122.820 0.141 0.000 1.897 38 A HA -0.214 4.106 4.320 0.000 0.000 0.215 38 A C 2.420 180.040 177.584 0.060 0.000 1.181 38 A CA 1.769 53.857 52.037 0.086 0.000 0.620 38 A CB -0.334 18.691 19.000 0.040 0.000 0.821 38 A HN 0.350 nan 8.150 nan 0.000 0.443 39 K N -1.166 119.231 120.400 -0.004 0.000 2.007 39 K HA -0.166 4.154 4.320 0.000 0.000 0.206 39 K C 1.888 178.359 176.600 -0.215 0.000 1.047 39 K CA 1.375 57.569 56.287 -0.155 0.000 0.937 39 K CB -0.371 31.953 32.500 -0.293 0.000 0.718 39 K HN 0.599 nan 8.250 nan 0.000 0.438 40 H N -1.198 117.832 119.070 -0.067 0.000 2.495 40 H HA -0.056 4.500 4.556 0.000 0.000 0.287 40 H C 1.021 176.233 175.328 -0.193 0.000 1.033 40 H CA 1.034 56.998 56.048 -0.139 0.000 1.307 40 H CB 0.173 29.811 29.762 -0.206 0.000 1.401 40 H HN 0.221 nan 8.280 nan 0.000 0.555 41 F N 0.366 120.344 119.950 0.047 0.000 2.664 41 F HA 0.144 4.671 4.527 0.000 0.000 0.303 41 F C 0.791 176.591 175.800 -0.000 0.000 1.092 41 F CA -0.109 57.911 58.000 0.032 0.000 1.305 41 F CB 0.415 39.438 39.000 0.038 0.000 1.054 41 F HN -0.234 nan 8.300 nan 0.000 0.565 42 S N 0.670 116.424 115.700 0.090 0.000 3.608 42 S HA -0.104 4.366 4.470 0.000 0.000 0.382 42 S C -0.272 174.358 174.600 0.049 0.000 0.945 42 S CA 0.251 58.472 58.200 0.035 0.000 1.256 42 S CB -1.797 61.408 63.200 0.007 0.000 0.913 42 S HN 0.093 nan 8.310 nan 0.000 0.518 43 V N 0.172 120.118 119.914 0.055 0.000 3.159 43 V HA 0.474 4.594 4.120 0.000 0.000 0.308 43 V C -0.047 176.053 176.094 0.010 0.000 1.190 43 V CA -1.248 61.068 62.300 0.028 0.000 1.037 43 V CB 1.941 33.779 31.823 0.026 0.000 1.060 43 V HN 0.319 nan 8.190 nan 0.000 0.437 44 D N 0.936 121.333 120.400 -0.005 0.000 2.341 44 D HA 0.196 4.836 4.640 0.000 0.000 0.245 44 D C 1.068 177.363 176.300 -0.009 0.000 1.106 44 D CA -0.037 53.958 54.000 -0.008 0.000 0.905 44 D CB 1.434 42.226 40.800 -0.013 0.000 1.202 44 D HN 0.643 nan 8.370 nan 0.000 0.426 45 E N 0.693 120.891 120.200 -0.003 0.000 2.265 45 E HA -0.179 4.171 4.350 0.000 0.000 0.196 45 E C 0.594 177.189 176.600 -0.009 0.000 0.996 45 E CA 0.968 57.368 56.400 -0.000 0.000 0.832 45 E CB 0.077 29.780 29.700 0.007 0.000 0.756 45 E HN 0.454 nan 8.360 nan 0.000 0.491 46 D N 0.970 121.362 120.400 -0.013 0.000 2.224 46 D HA -0.078 4.562 4.640 0.000 0.000 0.205 46 D C 1.629 177.911 176.300 -0.030 0.000 0.965 46 D CA 1.070 55.059 54.000 -0.017 0.000 0.852 46 D CB 0.007 40.798 40.800 -0.016 0.000 0.947 46 D HN 0.176 nan 8.370 nan 0.000 0.494 47 A N 0.409 123.205 122.820 -0.039 0.000 2.218 47 A HA 0.165 4.485 4.320 0.000 0.000 0.209 47 A C 0.734 178.268 177.584 -0.083 0.000 1.168 47 A CA -0.088 51.911 52.037 -0.064 0.000 0.804 47 A CB 0.103 19.061 19.000 -0.070 0.000 0.834 47 A HN 0.079 nan 8.150 nan 0.000 0.482 48 V N 1.438 121.314 119.914 -0.063 0.000 2.427 48 V HA 0.216 4.336 4.120 0.000 0.000 0.268 48 V C 0.538 176.594 176.094 -0.062 0.000 1.046 48 V CA -0.291 61.965 62.300 -0.074 0.000 0.970 48 V CB 0.659 32.454 31.823 -0.046 0.000 1.001 48 V HN 0.474 nan 8.190 nan 0.000 0.476 49 R N 5.713 126.166 120.500 -0.077 0.000 2.265 49 R HA 0.515 4.855 4.340 0.000 0.000 0.328 49 R C -1.156 175.119 176.300 -0.042 0.000 0.969 49 R CA -0.632 55.437 56.100 -0.051 0.000 0.832 49 R CB 0.786 31.057 30.300 -0.048 0.000 1.139 49 R HN 0.688 nan 8.270 nan 0.000 0.457 50 L N 3.879 125.088 121.223 -0.023 0.000 2.265 50 L HA 0.250 4.590 4.340 0.000 0.000 0.288 50 L C 0.130 176.997 176.870 -0.006 0.000 1.058 50 L CA -0.726 54.106 54.840 -0.013 0.000 0.809 50 L CB 1.260 43.322 42.059 0.004 0.000 1.179 50 L HN 0.584 nan 8.230 nan 0.000 0.429 51 D N 4.827 125.224 120.400 -0.005 0.000 2.424 51 D HA 0.095 4.735 4.640 0.000 0.000 0.244 51 D C -1.560 174.742 176.300 0.003 0.000 1.134 51 D CA -1.217 52.783 54.000 -0.001 0.000 0.881 51 D CB 1.372 42.173 40.800 0.002 0.000 1.191 51 D HN 0.233 nan 8.370 nan 0.000 0.445 52 P HA -0.241 nan 4.420 nan 0.000 0.218 52 P C 1.134 178.437 177.300 0.005 0.000 1.147 52 P CA 1.491 64.586 63.100 -0.007 0.000 0.827 52 P CB -0.007 31.682 31.700 -0.019 0.000 0.778 53 S N -1.076 114.630 115.700 0.009 0.000 2.370 53 S HA -0.197 4.273 4.470 0.000 0.000 0.226 53 S C 1.920 176.538 174.600 0.030 0.000 1.033 53 S CA 1.295 59.504 58.200 0.016 0.000 1.011 53 S CB -1.625 61.582 63.200 0.012 0.000 0.852 53 S HN 0.120 nan 8.310 nan 0.000 0.457 54 I N 2.382 122.971 120.570 0.030 0.000 2.226 54 I HA -0.174 3.996 4.170 0.000 0.000 0.245 54 I C 2.841 179.008 176.117 0.083 0.000 1.100 54 I CA 1.511 62.836 61.300 0.043 0.000 1.374 54 I CB -0.661 37.358 38.000 0.032 0.000 1.057 54 I HN 0.349 nan 8.210 nan 0.000 0.413 55 N N 1.400 120.152 118.700 0.087 0.000 2.043 55 N HA -0.234 4.506 4.740 0.000 0.000 0.193 55 N C 1.715 177.348 175.510 0.206 0.000 1.037 55 N CA 1.786 54.926 53.050 0.150 0.000 0.851 55 N CB -0.106 38.401 38.487 0.034 0.000 1.027 55 N HN 0.317 nan 8.380 nan 0.000 0.422 56 E N -0.572 119.687 120.200 0.099 0.000 2.204 56 E HA -0.080 4.270 4.350 0.000 0.000 0.195 56 E C 1.790 178.466 176.600 0.126 0.000 0.990 56 E CA 0.861 57.323 56.400 0.102 0.000 0.821 56 E CB -0.122 29.603 29.700 0.041 0.000 0.750 56 E HN 0.501 nan 8.360 nan 0.000 0.477 57 A N 1.339 124.220 122.820 0.102 0.000 1.897 57 A HA 0.006 4.326 4.320 0.000 0.000 0.215 57 A C 2.363 179.994 177.584 0.078 0.000 1.181 57 A CA 1.373 53.453 52.037 0.072 0.000 0.620 57 A CB -0.462 18.565 19.000 0.045 0.000 0.821 57 A HN 0.281 nan 8.150 nan 0.000 0.443 58 A N -1.869 121.015 122.820 0.106 0.000 1.968 58 A HA -0.059 4.261 4.320 0.000 0.000 0.217 58 A C 1.676 179.251 177.584 -0.015 0.000 1.169 58 A CA 1.103 53.159 52.037 0.031 0.000 0.638 58 A CB -0.681 18.331 19.000 0.020 0.000 0.812 58 A HN 0.713 nan 8.150 nan 0.000 0.446 59 W N -0.613 120.681 121.300 -0.009 0.000 3.290 59 W HA 0.445 5.105 4.660 -0.000 0.000 0.287 59 W C 2.190 178.706 176.519 -0.005 0.000 1.288 59 W CA -0.040 57.301 57.345 -0.007 0.000 1.725 59 W CB -0.085 29.371 29.460 -0.007 0.000 1.103 59 W HN 0.381 nan 8.180 nan 0.000 0.670 60 A N 1.135 124.056 122.820 0.168 0.000 1.903 60 A HA -0.230 4.090 4.320 0.000 0.000 0.219 60 A C 1.888 179.517 177.584 0.076 0.000 1.191 60 A CA 1.542 53.642 52.037 0.103 0.000 0.638 60 A CB -0.464 18.574 19.000 0.063 0.000 0.823 60 A HN 0.347 nan 8.150 nan 0.000 0.451 61 R N -0.884 119.643 120.500 0.045 0.000 2.480 61 R HA 0.397 4.737 4.340 0.000 0.000 0.277 61 R C 0.700 177.016 176.300 0.027 0.000 1.008 61 R CA 0.363 56.479 56.100 0.027 0.000 1.090 61 R CB -0.195 30.107 30.300 0.002 0.000 1.234 61 R HN 0.744 nan 8.270 nan 0.000 0.549 62 G N 0.983 109.824 108.800 0.068 0.000 2.631 62 G HA2 -0.270 3.690 3.960 0.000 0.000 0.504 62 G HA3 -0.270 3.690 3.960 0.000 0.000 0.504 62 G C -0.136 174.742 174.900 -0.036 0.000 1.306 62 G CA -0.335 44.813 45.100 0.080 0.000 0.897 62 G HN 0.285 nan 8.290 nan 0.000 0.520 63 R N -0.155 120.310 120.500 -0.057 0.000 2.193 63 R HA 0.282 4.622 4.340 0.000 0.000 0.213 63 R C 2.592 178.721 176.300 -0.284 0.000 1.055 63 R CA 2.092 57.992 56.100 -0.333 0.000 0.995 63 R CB -0.332 29.883 30.300 -0.141 0.000 0.893 63 R HN 0.937 nan 8.270 nan 0.000 0.459 64 A N -0.204 122.535 122.820 -0.136 0.000 2.197 64 A HA 0.151 4.471 4.320 0.000 0.000 0.210 64 A C 0.154 177.681 177.584 -0.094 0.000 1.180 64 A CA -0.038 51.940 52.037 -0.099 0.000 0.846 64 A CB 0.382 19.367 19.000 -0.024 0.000 0.884 64 A HN 0.170 nan 8.150 nan 0.000 0.487 65 N N 1.628 120.273 118.700 -0.090 0.000 3.044 65 N HA 0.182 4.922 4.740 0.000 0.000 0.254 65 N C -1.054 174.404 175.510 -0.087 0.000 1.253 65 N CA 0.162 53.170 53.050 -0.069 0.000 0.944 65 N CB 0.884 39.349 38.487 -0.037 0.000 1.217 65 N HN 0.095 nan 8.380 nan 0.000 0.498 66 T N 2.421 116.906 114.554 -0.114 0.000 2.889 66 T HA 0.303 4.653 4.350 0.000 0.000 0.291 66 T C -1.955 172.700 174.700 -0.075 0.000 0.995 66 T CA -0.966 61.063 62.100 -0.118 0.000 1.092 66 T CB 1.276 70.047 68.868 -0.163 0.000 0.954 66 T HN 0.254 nan 8.240 nan 0.000 0.506 67 P HA 0.102 nan 4.420 nan 0.000 0.268 67 P C 0.806 178.079 177.300 -0.045 0.000 1.205 67 P CA -0.237 62.838 63.100 -0.041 0.000 0.771 67 P CB 0.755 32.436 31.700 -0.030 0.000 0.858 68 S N 1.815 117.493 115.700 -0.037 0.000 2.447 68 S HA -0.056 4.414 4.470 0.000 0.000 0.233 68 S C 0.711 175.287 174.600 -0.040 0.000 1.006 68 S CA 0.779 58.958 58.200 -0.036 0.000 0.957 68 S CB -0.256 62.928 63.200 -0.027 0.000 0.773 68 S HN 0.487 nan 8.310 nan 0.000 0.507 69 K N -0.309 120.067 120.400 -0.040 0.000 2.399 69 K HA 0.768 5.088 4.320 0.000 0.000 0.260 69 K C -1.533 175.039 176.600 -0.047 0.000 1.049 69 K CA -0.895 55.362 56.287 -0.048 0.000 0.890 69 K CB 2.196 34.672 32.500 -0.039 0.000 1.430 69 K HN 0.178 nan 8.250 nan 0.000 0.459 70 I N 0.901 121.438 120.570 -0.056 0.000 2.750 70 I HA 0.178 4.348 4.170 0.000 0.000 0.284 70 I C -1.565 174.526 176.117 -0.044 0.000 1.498 70 I CA -0.429 60.845 61.300 -0.043 0.000 1.078 70 I CB 1.340 39.316 38.000 -0.039 0.000 1.423 70 I HN 0.497 nan 8.210 nan 0.000 0.423 71 R N 5.452 125.938 120.500 -0.024 0.000 2.389 71 R HA 0.621 4.961 4.340 0.000 0.000 0.295 71 R C -1.078 175.220 176.300 -0.004 0.000 1.075 71 R CA -0.396 55.697 56.100 -0.013 0.000 1.005 71 R CB 1.763 32.061 30.300 -0.003 0.000 0.987 71 R HN 0.356 nan 8.270 nan 0.000 0.452 72 V N 3.913 123.832 119.914 0.007 0.000 2.686 72 V HA 0.312 4.432 4.120 0.000 0.000 0.306 72 V C -0.747 175.370 176.094 0.038 0.000 1.065 72 V CA -0.863 61.445 62.300 0.014 0.000 0.894 72 V CB 1.975 33.800 31.823 0.003 0.000 1.004 72 V HN 0.685 nan 8.190 nan 0.000 0.424 73 R N 4.758 125.275 120.500 0.027 0.000 2.215 73 R HA 0.789 5.129 4.340 0.000 0.000 0.336 73 R C -0.481 175.826 176.300 0.012 0.000 0.996 73 R CA -0.009 56.117 56.100 0.042 0.000 0.847 73 R CB 1.111 31.432 30.300 0.035 0.000 1.127 73 R HN 0.819 nan 8.270 nan 0.000 0.465 74 A N 3.046 125.871 122.820 0.009 0.000 2.380 74 A HA 0.849 5.169 4.320 0.000 0.000 0.315 74 A C -1.274 176.296 177.584 -0.024 0.000 1.101 74 A CA -0.658 51.292 52.037 -0.144 0.000 0.771 74 A CB 1.886 20.540 19.000 -0.576 0.000 1.287 74 A HN 0.803 nan 8.150 nan 0.000 0.436 75 A N 1.093 123.905 122.820 -0.013 0.000 2.371 75 A HA 0.777 5.097 4.320 0.000 0.000 0.311 75 A C -0.286 177.422 177.584 0.206 0.000 1.068 75 A CA -0.641 51.505 52.037 0.182 0.000 0.744 75 A CB 1.051 20.202 19.000 0.252 0.000 1.239 75 A HN 0.970 nan 8.150 nan 0.000 0.435 76 R N 1.675 122.368 120.500 0.322 0.000 2.445 76 R HA 0.783 5.123 4.340 0.000 0.000 0.308 76 R C -1.087 175.430 176.300 0.363 0.000 0.961 76 R CA -0.330 55.912 56.100 0.237 0.000 0.862 76 R CB 0.673 31.161 30.300 0.314 0.000 1.144 76 R HN 1.029 nan 8.270 nan 0.000 0.447 77 F N -0.142 119.836 119.950 0.048 0.000 3.332 77 F HA 0.483 5.010 4.527 0.000 0.000 0.327 77 F C -1.136 174.678 175.800 0.024 0.000 1.128 77 F CA -1.011 57.010 58.000 0.035 0.000 0.854 77 F CB 0.567 39.583 39.000 0.027 0.000 1.500 77 F HN 0.756 nan 8.300 nan 0.000 0.485 78 E N -0.004 120.382 120.200 0.310 0.000 8.933 78 E HA -0.181 4.169 4.350 0.000 0.000 0.476 78 E C 0.327 176.971 176.600 0.073 0.000 1.294 78 E CA 0.802 57.302 56.400 0.168 0.000 2.268 78 E CB -0.022 29.715 29.700 0.061 0.000 1.014 78 E HN 0.881 nan 8.360 nan 0.000 0.263 79 E N 1.357 121.592 120.200 0.057 0.000 2.085 79 E HA -0.231 4.119 4.350 0.000 0.000 0.194 79 E C 1.643 178.252 176.600 0.015 0.000 0.994 79 E CA 1.977 58.398 56.400 0.035 0.000 0.801 79 E CB -0.131 29.587 29.700 0.031 0.000 0.743 79 E HN 0.488 nan 8.360 nan 0.000 0.453 80 E N 1.434 121.634 120.200 0.000 0.000 2.250 80 E HA 0.036 4.386 4.350 0.000 0.000 0.192 80 E C 0.263 176.850 176.600 -0.021 0.000 0.986 80 E CA 0.929 57.323 56.400 -0.010 0.000 0.849 80 E CB 0.153 29.843 29.700 -0.017 0.000 0.797 80 E HN 0.288 nan 8.360 nan 0.000 0.482 81 G N 2.105 110.881 108.800 -0.039 0.000 3.383 81 G HA2 -0.077 3.883 3.960 0.000 0.000 0.685 81 G HA3 -0.077 3.883 3.960 0.000 0.000 0.685 81 G C -0.730 174.110 174.900 -0.101 0.000 1.104 81 G CA 0.070 45.137 45.100 -0.055 0.000 0.957 81 G HN 0.324 nan 8.290 nan 0.000 0.461 82 E N 0.336 120.416 120.200 -0.199 0.000 2.458 82 E HA 0.922 5.272 4.350 0.000 0.000 0.278 82 E C -0.209 176.188 176.600 -0.337 0.000 1.004 82 E CA -0.611 55.644 56.400 -0.242 0.000 0.823 82 E CB 1.200 30.747 29.700 -0.256 0.000 1.396 82 E HN 1.936 nan 8.360 nan 0.000 0.463 83 A N 0.907 123.555 122.820 -0.286 0.000 2.381 83 A HA 0.658 4.978 4.320 0.000 0.000 0.299 83 A C -1.057 176.387 177.584 -0.233 0.000 1.049 83 A CA -0.714 51.148 52.037 -0.291 0.000 0.715 83 A CB 0.582 19.401 19.000 -0.301 0.000 1.222 83 A HN 0.559 nan 8.150 nan 0.000 0.428 84 I N 2.987 123.460 120.570 -0.160 0.000 2.353 84 I HA 0.501 4.671 4.170 0.000 0.000 0.293 84 I C -0.556 175.524 176.117 -0.062 0.000 0.992 84 I CA -0.602 60.665 61.300 -0.055 0.000 1.268 84 I CB 1.669 39.716 38.000 0.079 0.000 1.387 84 I HN 0.382 nan 8.210 nan 0.000 0.478 85 V N 5.554 125.428 119.914 -0.068 0.000 3.040 85 V HA 0.612 4.732 4.120 0.000 0.000 0.312 85 V C -0.532 175.546 176.094 -0.027 0.000 1.115 85 V CA -0.601 61.656 62.300 -0.071 0.000 0.998 85 V CB 2.239 33.997 31.823 -0.108 0.000 1.042 85 V HN 0.929 nan 8.190 nan 0.000 0.433 86 E N 1.367 121.557 120.200 -0.016 0.000 2.439 86 E HA 0.798 5.148 4.350 0.000 0.000 0.279 86 E C -0.502 176.100 176.600 0.003 0.000 1.077 86 E CA -0.777 55.622 56.400 -0.001 0.000 0.849 86 E CB 1.713 31.417 29.700 0.005 0.000 1.408 86 E HN 0.849 nan 8.360 nan 0.000 0.457 87 A N 0.376 123.201 122.820 0.008 0.000 2.251 87 A HA 0.519 4.839 4.320 0.000 0.000 0.277 87 A C 0.060 177.651 177.584 0.011 0.000 1.313 87 A CA 0.836 52.879 52.037 0.010 0.000 0.813 87 A CB -0.132 18.875 19.000 0.012 0.000 1.210 87 A HN 0.773 nan 8.150 nan 0.000 0.509 88 E N 0.000 120.206 120.200 0.010 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.708 29.700 0.014 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440