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 1utd_1_P DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.728 174.700 0.046 0.000 0.000 5 T CA 0.000 62.121 62.100 0.035 0.000 0.000 5 T CB 0.000 68.881 68.868 0.021 0.000 0.000 6 N N 1.321 120.053 118.700 0.053 0.000 2.453 6 N HA 0.345 5.089 4.740 0.006 0.000 0.270 6 N C -0.283 175.282 175.510 0.091 0.000 1.195 6 N CA -0.249 52.843 53.050 0.070 0.000 0.902 6 N CB 0.444 38.964 38.487 0.055 0.000 1.186 6 N HN 0.292 nan 8.380 nan 0.000 0.510 7 S N -0.146 115.621 115.700 0.110 0.000 2.608 7 S HA 0.061 4.535 4.470 0.006 0.000 0.261 7 S C 0.073 174.782 174.600 0.181 0.000 1.314 7 S CA -0.404 57.880 58.200 0.139 0.000 0.992 7 S CB 0.990 64.292 63.200 0.170 0.000 0.935 7 S HN 0.261 nan 8.310 nan 0.000 0.564 8 D N 0.534 121.043 120.400 0.181 0.000 2.378 8 D HA 0.348 4.992 4.640 0.006 0.000 0.238 8 D C -0.451 175.956 176.300 0.178 0.000 1.180 8 D CA 0.504 54.577 54.000 0.122 0.000 0.895 8 D CB 0.414 41.291 40.800 0.127 0.000 1.192 8 D HN 0.390 nan 8.370 nan 0.000 0.438 9 F N -1.147 118.798 119.950 -0.009 0.000 2.643 9 F HA 0.570 5.101 4.527 0.007 0.000 0.314 9 F C -0.960 174.763 175.800 -0.128 0.000 1.096 9 F CA -1.194 56.734 58.000 -0.120 0.000 0.953 9 F CB 0.879 39.827 39.000 -0.087 0.000 1.345 9 F HN 0.086 nan 8.300 nan 0.000 0.468 10 V N 0.043 119.979 119.914 0.037 0.000 2.715 10 V HA 0.880 5.004 4.120 0.006 0.000 0.310 10 V C -1.220 174.960 176.094 0.143 0.000 1.054 10 V CA -1.030 61.257 62.300 -0.021 0.000 0.928 10 V CB 1.317 33.069 31.823 -0.118 0.000 1.007 10 V HN 0.862 nan 8.190 nan 0.000 0.437 11 V N 5.079 125.050 119.914 0.094 0.000 2.417 11 V HA 0.600 4.724 4.120 0.006 0.000 0.291 11 V C -0.282 175.828 176.094 0.027 0.000 1.024 11 V CA -0.253 62.106 62.300 0.099 0.000 0.861 11 V CB 1.236 33.141 31.823 0.136 0.000 0.985 11 V HN 0.822 nan 8.190 nan 0.000 0.436 12 I N 4.548 125.137 120.570 0.031 0.000 2.466 12 I HA 0.501 4.675 4.170 0.006 0.000 0.289 12 I C -0.291 175.861 176.117 0.058 0.000 1.026 12 I CA -0.395 60.920 61.300 0.025 0.000 1.078 12 I CB 1.909 39.907 38.000 -0.003 0.000 1.249 12 I HN 0.495 nan 8.210 nan 0.000 0.429 13 K N 5.487 125.949 120.400 0.104 0.000 2.394 13 K HA 0.756 5.080 4.320 0.006 0.000 0.260 13 K C -0.527 176.123 176.600 0.083 0.000 0.967 13 K CA -0.593 55.754 56.287 0.101 0.000 0.855 13 K CB 1.497 34.085 32.500 0.148 0.000 1.101 13 K HN 0.750 nan 8.250 nan 0.000 0.433 14 A N 4.943 127.790 122.820 0.044 0.000 2.520 14 A HA 0.141 4.465 4.320 0.006 0.000 0.245 14 A C 0.606 178.209 177.584 0.032 0.000 1.072 14 A CA -0.016 52.039 52.037 0.031 0.000 0.761 14 A CB -0.048 18.961 19.000 0.014 0.000 1.004 14 A HN 0.923 nan 8.150 nan 0.000 0.499 15 L N 1.415 122.658 121.223 0.034 0.000 2.640 15 L HA 0.228 4.572 4.340 0.006 0.000 0.230 15 L C 0.704 177.582 176.870 0.013 0.000 1.123 15 L CA 0.261 55.115 54.840 0.024 0.000 0.900 15 L CB -0.549 41.531 42.059 0.034 0.000 1.146 15 L HN 0.968 nan 8.230 nan 0.000 0.484 16 E N -2.370 117.836 120.200 0.011 0.000 2.437 16 E HA 0.280 4.634 4.350 0.006 0.000 0.280 16 E C -1.570 175.032 176.600 0.003 0.000 1.044 16 E CA -0.988 55.415 56.400 0.006 0.000 0.826 16 E CB 0.991 30.695 29.700 0.006 0.000 1.358 16 E HN -0.229 nan 8.360 nan 0.000 0.459 17 D N -0.111 120.289 120.400 0.001 0.000 2.357 17 D HA 0.338 4.982 4.640 0.006 0.000 0.242 17 D C 0.979 177.277 176.300 -0.004 0.000 1.153 17 D CA 1.522 55.521 54.000 -0.002 0.000 0.918 17 D CB 1.045 41.844 40.800 -0.002 0.000 1.181 17 D HN 0.862 nan 8.370 nan 0.000 0.435 18 G N 0.139 108.935 108.800 -0.007 0.000 2.160 18 G HA2 -0.252 3.712 3.960 0.006 0.000 0.251 18 G HA3 -0.252 3.712 3.960 0.006 0.000 0.251 18 G C 0.343 175.233 174.900 -0.017 0.000 1.008 18 G CA 0.183 45.276 45.100 -0.012 0.000 0.724 18 G HN 0.452 nan 8.290 nan 0.000 0.514 19 V N 0.831 120.735 119.914 -0.015 0.000 2.673 19 V HA 0.171 4.294 4.120 0.006 0.000 0.303 19 V C 0.786 176.855 176.094 -0.042 0.000 1.046 19 V CA 0.022 62.309 62.300 -0.022 0.000 1.126 19 V CB 1.279 33.095 31.823 -0.012 0.000 0.934 19 V HN 0.437 nan 8.190 nan 0.000 0.487 20 N N 3.162 121.827 118.700 -0.059 0.000 2.443 20 N HA 0.392 5.136 4.740 0.006 0.000 0.269 20 N C -1.185 174.252 175.510 -0.122 0.000 0.985 20 N CA -0.316 52.674 53.050 -0.101 0.000 0.921 20 N CB 2.055 40.478 38.487 -0.107 0.000 1.195 20 N HN 0.399 nan 8.380 nan 0.000 0.492 21 V N 5.231 125.063 119.914 -0.136 0.000 2.328 21 V HA 0.441 4.565 4.120 0.006 0.000 0.278 21 V C 0.300 176.261 176.094 -0.222 0.000 1.021 21 V CA -0.510 61.706 62.300 -0.140 0.000 0.838 21 V CB 0.901 32.671 31.823 -0.088 0.000 0.999 21 V HN 0.483 nan 8.190 nan 0.000 0.447 22 I N 4.076 124.474 120.570 -0.286 0.000 2.354 22 I HA 0.526 4.699 4.170 0.006 0.000 0.292 22 I C 0.946 176.862 176.117 -0.334 0.000 0.989 22 I CA -0.290 60.731 61.300 -0.466 0.000 1.188 22 I CB 1.690 39.212 38.000 -0.797 0.000 1.342 22 I HN 0.668 nan 8.210 nan 0.000 0.457 23 G N 6.941 115.521 108.800 -0.367 0.000 2.333 23 G HA2 0.528 4.492 3.960 0.006 0.000 0.290 23 G HA3 0.528 4.492 3.960 0.006 0.000 0.290 23 G C -0.631 174.107 174.900 -0.270 0.000 1.150 23 G CA -0.374 44.544 45.100 -0.302 0.000 0.895 23 G HN 0.255 nan 8.290 nan 0.000 0.444 24 L N 2.081 123.323 121.223 0.032 0.000 2.334 24 L HA 0.367 4.710 4.340 0.006 0.000 0.277 24 L C 1.353 178.417 176.870 0.322 0.000 1.075 24 L CA -0.575 54.377 54.840 0.188 0.000 0.804 24 L CB 1.271 43.442 42.059 0.186 0.000 1.174 24 L HN 0.642 nan 8.230 nan 0.000 0.438 25 T N 0.210 114.972 114.554 0.347 0.000 2.888 25 T HA 0.210 4.564 4.350 0.006 0.000 0.301 25 T C 0.439 175.256 174.700 0.196 0.000 1.001 25 T CA -0.665 61.627 62.100 0.320 0.000 1.147 25 T CB 0.274 69.286 68.868 0.240 0.000 0.931 25 T HN 0.550 nan 8.240 nan 0.000 0.541 26 R N 1.702 122.295 120.500 0.155 0.000 2.623 26 R HA 0.461 4.805 4.340 0.006 0.000 0.271 26 R C 0.932 177.266 176.300 0.056 0.000 1.043 26 R CA 1.310 57.458 56.100 0.079 0.000 1.083 26 R CB -0.486 29.833 30.300 0.032 0.000 0.974 26 R HN 1.210 nan 8.270 nan 0.000 0.436 27 G N 1.194 110.016 108.800 0.036 0.000 2.318 27 G HA2 -0.054 3.909 3.960 0.006 0.000 0.367 27 G HA3 -0.054 3.909 3.960 0.006 0.000 0.367 27 G C 0.153 175.070 174.900 0.028 0.000 1.260 27 G CA -0.123 44.992 45.100 0.025 0.000 1.055 27 G HN 0.720 nan 8.290 nan 0.000 0.484 28 A N -0.756 122.078 122.820 0.024 0.000 1.972 28 A HA 0.274 4.598 4.320 0.006 0.000 0.219 28 A C 1.120 178.721 177.584 0.029 0.000 1.169 28 A CA 2.587 54.636 52.037 0.021 0.000 0.635 28 A CB -0.381 18.629 19.000 0.016 0.000 0.810 28 A HN 0.887 nan 8.150 nan 0.000 0.446 29 D N -0.634 119.789 120.400 0.039 0.000 2.177 29 D HA 0.444 5.088 4.640 0.006 0.000 0.247 29 D C -0.930 175.410 176.300 0.067 0.000 1.063 29 D CA 0.194 54.221 54.000 0.046 0.000 0.867 29 D CB 1.028 41.858 40.800 0.049 0.000 1.168 29 D HN -0.025 nan 8.370 nan 0.000 0.445 30 T N 4.402 118.995 114.554 0.064 0.000 3.154 30 T HA 0.394 4.748 4.350 0.006 0.000 0.381 30 T C 0.041 174.796 174.700 0.092 0.000 1.368 30 T CA -0.762 61.392 62.100 0.090 0.000 1.155 30 T CB 0.218 69.133 68.868 0.077 0.000 1.120 30 T HN 0.401 nan 8.240 nan 0.000 0.570 31 R N 0.683 121.261 120.500 0.130 0.000 2.950 31 R HA 0.737 5.080 4.340 0.006 0.000 0.253 31 R C -1.179 175.298 176.300 0.294 0.000 1.168 31 R CA -0.993 55.173 56.100 0.110 0.000 1.014 31 R CB 0.853 31.189 30.300 0.060 0.000 1.228 31 R HN 0.059 nan 8.270 nan 0.000 0.487 32 F N 1.978 121.951 119.950 0.037 0.000 2.427 32 F HA 0.188 4.719 4.527 0.007 0.000 0.352 32 F C 1.257 177.089 175.800 0.053 0.000 1.100 32 F CA -0.770 57.228 58.000 -0.004 0.000 1.191 32 F CB 0.840 39.819 39.000 -0.035 0.000 1.128 32 F HN 0.829 nan 8.300 nan 0.000 0.533 33 H N -0.431 118.784 119.070 0.241 0.000 2.729 33 H HA 0.237 4.796 4.556 0.006 0.000 0.263 33 H C -0.384 175.062 175.328 0.198 0.000 0.961 33 H CA 0.289 56.445 56.048 0.179 0.000 1.217 33 H CB 0.264 30.110 29.762 0.141 0.000 1.447 33 H HN 0.558 nan 8.280 nan 0.000 0.496 34 H N -0.344 118.505 119.070 -0.368 0.000 3.085 34 H HA 0.496 5.055 4.556 0.006 0.000 0.356 34 H C -1.654 173.512 175.328 -0.269 0.000 1.178 34 H CA -0.669 55.265 56.048 -0.190 0.000 1.214 34 H CB 2.064 31.776 29.762 -0.083 0.000 1.881 34 H HN 0.167 nan 8.280 nan 0.000 0.538 35 S N 3.269 118.424 115.700 -0.908 0.000 2.640 35 S HA 0.321 4.795 4.470 0.006 0.000 0.320 35 S C -1.019 173.110 174.600 -0.786 0.000 1.097 35 S CA -0.700 57.087 58.200 -0.688 0.000 1.092 35 S CB 0.729 63.677 63.200 -0.421 0.000 0.988 35 S HN 0.625 nan 8.310 nan 0.000 0.470 36 E N 3.484 123.432 120.200 -0.419 0.000 2.167 36 E HA 0.397 4.750 4.350 0.006 0.000 0.284 36 E C -1.026 175.509 176.600 -0.109 0.000 1.016 36 E CA -0.378 55.938 56.400 -0.139 0.000 0.817 36 E CB 0.613 30.347 29.700 0.056 0.000 1.080 36 E HN 0.406 nan 8.360 nan 0.000 0.397 37 K N 3.663 124.017 120.400 -0.075 0.000 2.227 37 K HA 0.406 4.730 4.320 0.006 0.000 0.280 37 K C -0.754 175.831 176.600 -0.024 0.000 1.041 37 K CA -0.118 56.138 56.287 -0.052 0.000 0.905 37 K CB 0.748 33.222 32.500 -0.043 0.000 1.068 37 K HN 0.472 nan 8.250 nan 0.000 0.470 38 L N 2.754 123.963 121.223 -0.022 0.000 2.341 38 L HA 0.413 4.757 4.340 0.006 0.000 0.278 38 L C -0.280 176.586 176.870 -0.007 0.000 1.005 38 L CA -1.085 53.748 54.840 -0.010 0.000 0.818 38 L CB 1.690 43.744 42.059 -0.008 0.000 1.259 38 L HN 0.534 nan 8.230 nan 0.000 0.418 39 D N 1.756 122.154 120.400 -0.003 0.000 2.348 39 D HA 0.132 4.775 4.640 0.006 0.000 0.249 39 D C 0.006 176.306 176.300 0.001 0.000 1.110 39 D CA -0.456 53.543 54.000 -0.002 0.000 0.967 39 D CB 1.103 41.902 40.800 -0.002 0.000 1.139 39 D HN 0.267 nan 8.370 nan 0.000 0.466 40 K N 0.154 120.554 120.400 0.001 0.000 2.491 40 K HA 0.125 4.448 4.320 0.006 0.000 0.279 40 K C 0.900 177.501 176.600 0.002 0.000 1.026 40 K CA 0.960 57.248 56.287 0.002 0.000 1.070 40 K CB -0.091 32.409 32.500 0.000 0.000 0.887 40 K HN 0.633 nan 8.250 nan 0.000 0.481 41 G N 3.094 111.896 108.800 0.004 0.000 2.241 41 G HA2 -0.265 3.698 3.960 0.006 0.000 0.244 41 G HA3 -0.265 3.698 3.960 0.006 0.000 0.244 41 G C -0.128 174.775 174.900 0.006 0.000 0.998 41 G CA 0.122 45.223 45.100 0.002 0.000 0.621 41 G HN 0.685 nan 8.290 nan 0.000 0.519 42 E N 0.101 120.306 120.200 0.007 0.000 2.398 42 E HA 0.449 4.803 4.350 0.006 0.000 0.263 42 E C -0.104 176.505 176.600 0.015 0.000 1.046 42 E CA -0.040 56.364 56.400 0.007 0.000 0.908 42 E CB 1.647 31.349 29.700 0.003 0.000 0.963 42 E HN 0.155 nan 8.360 nan 0.000 0.431 43 V N 3.926 123.847 119.914 0.013 0.000 2.495 43 V HA 0.317 4.441 4.120 0.006 0.000 0.298 43 V C -0.735 175.363 176.094 0.007 0.000 1.031 43 V CA -0.794 61.518 62.300 0.020 0.000 0.871 43 V CB 1.527 33.367 31.823 0.027 0.000 0.988 43 V HN 0.414 nan 8.190 nan 0.000 0.432 44 L N 6.468 127.695 121.223 0.007 0.000 2.362 44 L HA 0.706 5.049 4.340 0.006 0.000 0.275 44 L C -0.828 176.039 176.870 -0.005 0.000 0.998 44 L CA 0.046 54.882 54.840 -0.006 0.000 0.820 44 L CB 1.542 43.596 42.059 -0.008 0.000 1.270 44 L HN 0.569 nan 8.230 nan 0.000 0.415 45 I N 5.241 125.792 120.570 -0.031 0.000 2.382 45 I HA 0.744 4.918 4.170 0.006 0.000 0.286 45 I C -0.361 175.719 176.117 -0.063 0.000 1.002 45 I CA -0.353 60.923 61.300 -0.040 0.000 1.135 45 I CB 1.706 39.620 38.000 -0.144 0.000 1.288 45 I HN 0.752 nan 8.210 nan 0.000 0.448 46 A N 6.066 128.880 122.820 -0.010 0.000 2.398 46 A HA 0.642 4.966 4.320 0.006 0.000 0.301 46 A C -0.745 176.807 177.584 -0.052 0.000 1.041 46 A CA -0.611 51.397 52.037 -0.049 0.000 0.711 46 A CB 1.268 20.223 19.000 -0.074 0.000 1.240 46 A HN 0.675 nan 8.150 nan 0.000 0.420 47 Q N 0.535 120.313 119.800 -0.037 0.000 2.317 47 Q HA 0.467 4.810 4.340 0.006 0.000 0.229 47 Q C -1.107 174.801 176.000 -0.154 0.000 0.984 47 Q CA -0.225 55.569 55.803 -0.015 0.000 0.911 47 Q CB 0.898 29.677 28.738 0.068 0.000 1.217 47 Q HN 0.646 nan 8.270 nan 0.000 0.501 48 F N 0.797 120.803 119.950 0.094 0.000 2.429 48 F HA 0.235 4.764 4.527 0.004 0.000 0.348 48 F C 0.978 176.818 175.800 0.066 0.000 1.109 48 F CA 0.061 58.106 58.000 0.074 0.000 1.232 48 F CB 1.008 40.038 39.000 0.051 0.000 1.157 48 F HN 0.503 nan 8.300 nan 0.000 0.564 49 T N -1.968 112.743 114.554 0.261 0.000 2.696 49 T HA 0.259 4.613 4.350 0.006 0.000 0.291 49 T C 0.777 175.522 174.700 0.075 0.000 1.095 49 T CA -0.722 61.463 62.100 0.142 0.000 1.026 49 T CB 1.293 70.237 68.868 0.127 0.000 1.390 49 T HN 0.615 nan 8.240 nan 0.000 0.513 50 E N -0.205 119.987 120.200 -0.013 0.000 2.130 50 E HA -0.266 4.088 4.350 0.006 0.000 0.196 50 E C 1.384 177.813 176.600 -0.284 0.000 0.998 50 E CA 1.845 58.141 56.400 -0.174 0.000 0.806 50 E CB -0.210 29.317 29.700 -0.289 0.000 0.738 50 E HN 0.756 nan 8.360 nan 0.000 0.459 51 H N -1.662 117.386 119.070 -0.038 0.000 2.595 51 H HA 0.186 4.745 4.556 0.006 0.000 0.265 51 H C -0.271 175.024 175.328 -0.055 0.000 0.953 51 H CA 0.790 56.751 56.048 -0.145 0.000 1.197 51 H CB 0.950 30.500 29.762 -0.353 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.220 114.460 114.554 0.212 0.000 2.847 52 T HA 0.200 4.553 4.350 0.006 0.000 0.291 52 T C 0.461 175.375 174.700 0.356 0.000 0.998 52 T CA -0.496 61.827 62.100 0.372 0.000 0.967 52 T CB 1.440 70.572 68.868 0.441 0.000 0.954 52 T HN 0.264 nan 8.240 nan 0.000 0.441 53 S N 0.926 116.798 115.700 0.288 0.000 2.603 53 S HA 0.663 5.137 4.470 0.006 0.000 0.232 53 S C 0.426 175.118 174.600 0.153 0.000 1.016 53 S CA -0.271 58.029 58.200 0.167 0.000 0.976 53 S CB 0.474 63.704 63.200 0.050 0.000 0.921 53 S HN 0.909 nan 8.310 nan 0.000 0.516 54 A N 0.889 123.907 122.820 0.330 0.000 2.589 54 A HA 0.760 5.083 4.320 0.006 0.000 0.296 54 A C -1.452 176.309 177.584 0.295 0.000 1.062 54 A CA -0.736 51.494 52.037 0.322 0.000 0.686 54 A CB 0.987 20.084 19.000 0.160 0.000 1.282 54 A HN 0.389 nan 8.150 nan 0.000 0.404 55 I N 1.395 122.117 120.570 0.253 0.000 2.466 55 I HA 0.429 4.603 4.170 0.006 0.000 0.289 55 I C -0.210 175.927 176.117 0.033 0.000 1.026 55 I CA -0.509 60.836 61.300 0.075 0.000 1.078 55 I CB 2.195 40.181 38.000 -0.023 0.000 1.249 55 I HN 0.714 nan 8.210 nan 0.000 0.429 56 K N 5.711 126.089 120.400 -0.037 0.000 2.182 56 K HA 0.703 5.026 4.320 0.006 0.000 0.262 56 K C -1.489 175.065 176.600 -0.076 0.000 0.957 56 K CA -0.518 55.746 56.287 -0.038 0.000 0.842 56 K CB 1.854 34.337 32.500 -0.029 0.000 1.099 56 K HN 0.402 nan 8.250 nan 0.000 0.438 57 V N 5.006 124.893 119.914 -0.044 0.000 2.384 57 V HA 0.457 4.580 4.120 0.006 0.000 0.287 57 V C -0.340 175.734 176.094 -0.034 0.000 1.020 57 V CA -0.805 61.466 62.300 -0.049 0.000 0.850 57 V CB 1.344 33.147 31.823 -0.034 0.000 0.987 57 V HN 0.774 nan 8.190 nan 0.000 0.436 58 R N 2.937 123.411 120.500 -0.043 0.000 2.445 58 R HA 0.759 5.102 4.340 0.006 0.000 0.308 58 R C 0.325 176.615 176.300 -0.017 0.000 0.961 58 R CA 0.033 56.119 56.100 -0.023 0.000 0.862 58 R CB 1.982 32.268 30.300 -0.023 0.000 1.144 58 R HN 1.112 nan 8.270 nan 0.000 0.447 59 G N 1.944 110.741 108.800 -0.005 0.000 2.661 59 G HA2 -0.206 3.758 3.960 0.006 0.000 0.685 59 G HA3 -0.206 3.758 3.960 0.006 0.000 0.685 59 G C -1.129 173.775 174.900 0.007 0.000 1.298 59 G CA -0.913 44.187 45.100 -0.000 0.000 0.855 59 G HN 0.501 nan 8.290 nan 0.000 0.560 60 K N 0.396 120.804 120.400 0.012 0.000 2.349 60 K HA 0.597 4.920 4.320 0.006 0.000 0.289 60 K C 0.288 176.908 176.600 0.033 0.000 1.064 60 K CA 0.445 56.746 56.287 0.023 0.000 0.947 60 K CB 0.228 32.741 32.500 0.022 0.000 1.007 60 K HN 1.471 nan 8.250 nan 0.000 0.478 61 A N 4.194 127.042 122.820 0.047 0.000 2.572 61 A HA 0.337 4.661 4.320 0.006 0.000 0.295 61 A C -2.144 175.511 177.584 0.119 0.000 1.072 61 A CA -0.756 51.322 52.037 0.069 0.000 0.691 61 A CB 0.885 19.905 19.000 0.034 0.000 1.291 61 A HN 0.732 nan 8.150 nan 0.000 0.404 62 Y N 1.381 121.682 120.300 0.000 0.000 2.341 62 Y HA 0.763 5.315 4.550 0.004 0.000 0.337 62 Y C -0.944 174.959 175.900 0.005 0.000 1.014 62 Y CA -0.695 57.407 58.100 0.004 0.000 1.111 62 Y CB 0.979 39.441 38.460 0.005 0.000 1.194 62 Y HN 0.549 nan 8.280 nan 0.000 0.462 63 I N 6.161 126.419 120.570 -0.520 0.000 2.498 63 I HA 0.341 4.515 4.170 0.006 0.000 0.290 63 I C -1.065 174.762 176.117 -0.483 0.000 1.032 63 I CA -0.742 60.349 61.300 -0.348 0.000 1.073 63 I CB 2.105 40.001 38.000 -0.174 0.000 1.251 63 I HN 0.576 nan 8.210 nan 0.000 0.426 64 Q N 4.439 124.063 119.800 -0.292 0.000 2.333 64 Q HA 0.624 4.968 4.340 0.006 0.000 0.267 64 Q C -0.489 175.417 176.000 -0.156 0.000 1.012 64 Q CA -0.775 54.898 55.803 -0.216 0.000 0.824 64 Q CB 2.674 31.349 28.738 -0.104 0.000 1.290 64 Q HN 0.768 nan 8.270 nan 0.000 0.449 65 T N -2.279 112.175 114.554 -0.165 0.000 2.831 65 T HA 0.378 4.731 4.350 0.006 0.000 0.287 65 T C 0.693 175.239 174.700 -0.257 0.000 1.070 65 T CA -0.877 61.090 62.100 -0.221 0.000 1.010 65 T CB 1.449 70.211 68.868 -0.177 0.000 1.264 65 T HN 0.636 nan 8.240 nan 0.000 0.532 66 R N -0.497 119.772 120.500 -0.384 0.000 2.154 66 R HA -0.154 4.190 4.340 0.006 0.000 0.248 66 R C 1.432 177.559 176.300 -0.288 0.000 1.155 66 R CA 1.767 57.632 56.100 -0.391 0.000 0.979 66 R CB -0.379 29.601 30.300 -0.534 0.000 0.869 66 R HN 0.653 nan 8.270 nan 0.000 0.452 67 H N -1.546 117.488 119.070 -0.060 0.000 2.551 67 H HA 0.329 4.887 4.556 0.003 0.000 0.271 67 H C 0.925 176.228 175.328 -0.042 0.000 0.984 67 H CA 0.784 56.806 56.048 -0.043 0.000 1.164 67 H CB 0.768 30.510 29.762 -0.033 0.000 1.437 67 H HN 0.455 nan 8.280 nan 0.000 0.550 68 G N 0.177 108.986 108.800 0.015 0.000 2.298 68 G HA2 0.016 3.979 3.960 0.006 0.000 0.309 68 G HA3 0.016 3.979 3.960 0.006 0.000 0.309 68 G C -1.020 173.844 174.900 -0.059 0.000 1.279 68 G CA -0.419 44.678 45.100 -0.005 0.000 1.042 68 G HN 0.370 nan 8.290 nan 0.000 0.480 69 V N -1.583 118.292 119.914 -0.065 0.000 2.667 69 V HA 0.950 5.074 4.120 0.006 0.000 0.308 69 V C 0.091 176.109 176.094 -0.127 0.000 1.048 69 V CA -0.877 61.325 62.300 -0.164 0.000 0.928 69 V CB 1.650 33.393 31.823 -0.133 0.000 1.004 69 V HN 1.529 nan 8.190 nan 0.000 0.444 70 I N 1.300 121.745 120.570 -0.208 0.000 2.842 70 I HA 0.529 4.703 4.170 0.006 0.000 0.297 70 I C -1.080 174.972 176.117 -0.107 0.000 1.380 70 I CA -0.398 60.839 61.300 -0.105 0.000 1.018 70 I CB 2.597 40.559 38.000 -0.062 0.000 1.311 70 I HN 0.883 nan 8.210 nan 0.000 0.439 71 E N 4.211 124.407 120.200 -0.008 0.000 2.171 71 E HA 0.385 4.739 4.350 0.006 0.000 0.271 71 E C -0.813 175.798 176.600 0.018 0.000 0.916 71 E CA -0.705 55.715 56.400 0.034 0.000 0.774 71 E CB 1.958 31.714 29.700 0.094 0.000 1.128 71 E HN 0.580 nan 8.360 nan 0.000 0.403 72 S N 2.492 118.201 115.700 0.014 0.000 2.617 72 S HA 0.326 4.799 4.470 0.006 0.000 0.269 72 S C -0.067 174.546 174.600 0.021 0.000 1.292 72 S CA -0.778 57.430 58.200 0.013 0.000 1.010 72 S CB 1.217 64.420 63.200 0.005 0.000 0.944 72 S HN 0.455 nan 8.310 nan 0.000 0.536 73 E N -0.171 120.040 120.200 0.017 0.000 2.266 73 E HA 0.623 4.977 4.350 0.006 0.000 0.268 73 E C -0.083 176.525 176.600 0.014 0.000 0.879 73 E CA -1.075 55.336 56.400 0.018 0.000 0.762 73 E CB 2.150 31.861 29.700 0.018 0.000 1.199 73 E HN 0.785 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.106 45.100 0.010 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925