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 1utv_1_Q 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 0.000 174.731 174.700 0.051 0.000 0.000 5 T CA 0.000 62.126 62.100 0.044 0.000 0.000 5 T CB 0.000 68.885 68.868 0.028 0.000 0.000 6 N N 1.406 120.139 118.700 0.056 0.000 2.313 6 N HA 0.331 5.071 4.740 0.000 0.000 0.207 6 N C -0.039 175.529 175.510 0.096 0.000 1.141 6 N CA -0.142 52.948 53.050 0.067 0.000 0.830 6 N CB 0.381 38.899 38.487 0.051 0.000 1.008 6 N HN 0.372 nan 8.380 nan 0.000 0.481 7 S N 0.098 115.867 115.700 0.115 0.000 2.589 7 S HA 0.003 4.473 4.470 0.000 0.000 0.265 7 S C 0.066 174.792 174.600 0.211 0.000 1.342 7 S CA -0.399 57.894 58.200 0.154 0.000 1.005 7 S CB 0.637 63.948 63.200 0.185 0.000 0.909 7 S HN 0.214 nan 8.310 nan 0.000 0.555 8 D N 0.761 121.292 120.400 0.218 0.000 2.390 8 D HA 0.293 4.933 4.640 0.000 0.000 0.236 8 D C -0.271 176.178 176.300 0.248 0.000 1.189 8 D CA 0.721 54.830 54.000 0.182 0.000 0.887 8 D CB 0.330 41.246 40.800 0.194 0.000 1.198 8 D HN 0.414 nan 8.370 nan 0.000 0.444 9 F N -1.289 118.676 119.950 0.024 0.000 2.650 9 F HA 0.600 5.127 4.527 0.000 0.000 0.320 9 F C -0.910 174.826 175.800 -0.107 0.000 1.091 9 F CA -1.211 56.737 58.000 -0.087 0.000 0.962 9 F CB 0.947 39.909 39.000 -0.062 0.000 1.363 9 F HN 0.098 nan 8.300 nan 0.000 0.482 10 V N -0.106 119.826 119.914 0.031 0.000 2.823 10 V HA 0.866 4.986 4.120 0.000 0.000 0.312 10 V C -1.460 174.711 176.094 0.129 0.000 1.072 10 V CA -0.989 61.285 62.300 -0.043 0.000 0.937 10 V CB 1.292 33.036 31.823 -0.131 0.000 1.013 10 V HN 0.876 nan 8.190 nan 0.000 0.430 11 V N 5.353 125.329 119.914 0.103 0.000 2.398 11 V HA 0.595 4.715 4.120 0.000 0.000 0.286 11 V C -0.334 175.801 176.094 0.068 0.000 1.026 11 V CA -0.239 62.137 62.300 0.126 0.000 0.868 11 V CB 1.381 33.303 31.823 0.166 0.000 0.982 11 V HN 0.824 nan 8.190 nan 0.000 0.443 12 I N 4.930 125.535 120.570 0.058 0.000 2.447 12 I HA 0.454 4.624 4.170 0.000 0.000 0.287 12 I C -0.214 175.940 176.117 0.062 0.000 1.023 12 I CA -0.316 61.013 61.300 0.048 0.000 1.083 12 I CB 1.733 39.742 38.000 0.014 0.000 1.245 12 I HN 0.448 nan 8.210 nan 0.000 0.434 13 K N 5.568 126.026 120.400 0.097 0.000 2.293 13 K HA 0.732 5.052 4.320 0.000 0.000 0.267 13 K C -0.360 176.279 176.600 0.064 0.000 1.010 13 K CA -0.597 55.736 56.287 0.077 0.000 0.875 13 K CB 1.305 33.857 32.500 0.087 0.000 1.106 13 K HN 0.738 nan 8.250 nan 0.000 0.450 14 A N 5.425 128.264 122.820 0.032 0.000 2.491 14 A HA 0.137 4.457 4.320 0.000 0.000 0.261 14 A C 0.694 178.290 177.584 0.020 0.000 1.101 14 A CA -0.087 51.963 52.037 0.021 0.000 0.772 14 A CB -0.107 18.897 19.000 0.006 0.000 1.043 14 A HN 0.940 nan 8.150 nan 0.000 0.501 15 L N 1.682 122.921 121.223 0.026 0.000 2.592 15 L HA 0.178 4.518 4.340 0.000 0.000 0.227 15 L C 0.927 177.802 176.870 0.008 0.000 1.127 15 L CA 0.336 55.187 54.840 0.017 0.000 0.884 15 L CB -0.503 41.576 42.059 0.034 0.000 1.065 15 L HN 0.947 nan 8.230 nan 0.000 0.457 16 E N -2.118 118.085 120.200 0.006 0.000 2.449 16 E HA 0.281 4.631 4.350 0.000 0.000 0.278 16 E C -1.432 175.166 176.600 -0.003 0.000 0.992 16 E CA -1.001 55.399 56.400 0.000 0.000 0.807 16 E CB 1.113 30.814 29.700 0.001 0.000 1.350 16 E HN -0.223 nan 8.360 nan 0.000 0.462 17 D N -0.112 120.285 120.400 -0.005 0.000 2.399 17 D HA 0.313 4.953 4.640 0.000 0.000 0.241 17 D C 0.921 177.214 176.300 -0.011 0.000 1.133 17 D CA 1.834 55.829 54.000 -0.008 0.000 0.890 17 D CB 1.022 41.817 40.800 -0.008 0.000 1.201 17 D HN 0.842 nan 8.370 nan 0.000 0.432 18 G N 0.561 109.352 108.800 -0.015 0.000 2.137 18 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 18 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 18 G C 0.293 175.176 174.900 -0.028 0.000 1.002 18 G CA 0.047 45.134 45.100 -0.021 0.000 0.702 18 G HN 0.475 nan 8.290 nan 0.000 0.515 19 V N 1.334 121.233 119.914 -0.026 0.000 2.585 19 V HA 0.209 4.329 4.120 0.000 0.000 0.296 19 V C 0.520 176.584 176.094 -0.051 0.000 1.035 19 V CA -0.148 62.133 62.300 -0.032 0.000 1.084 19 V CB 1.026 32.837 31.823 -0.019 0.000 0.953 19 V HN 0.428 nan 8.190 nan 0.000 0.483 20 N N 3.561 122.218 118.700 -0.070 0.000 2.392 20 N HA 0.412 5.152 4.740 0.000 0.000 0.283 20 N C -0.985 174.453 175.510 -0.120 0.000 1.003 20 N CA -0.377 52.609 53.050 -0.107 0.000 0.892 20 N CB 2.259 40.666 38.487 -0.133 0.000 1.193 20 N HN 0.367 nan 8.380 nan 0.000 0.487 21 V N 4.131 123.974 119.914 -0.119 0.000 2.347 21 V HA 0.453 4.574 4.120 0.000 0.000 0.280 21 V C 0.270 176.266 176.094 -0.163 0.000 1.021 21 V CA -0.543 61.687 62.300 -0.116 0.000 0.847 21 V CB 0.788 32.571 31.823 -0.067 0.000 0.990 21 V HN 0.497 nan 8.190 nan 0.000 0.444 22 I N 3.983 124.419 120.570 -0.223 0.000 2.378 22 I HA 0.592 4.762 4.170 0.000 0.000 0.291 22 I C 0.804 176.773 176.117 -0.246 0.000 0.992 22 I CA -0.355 60.745 61.300 -0.332 0.000 1.154 22 I CB 1.904 39.532 38.000 -0.619 0.000 1.315 22 I HN 0.671 nan 8.210 nan 0.000 0.448 23 G N 6.586 115.228 108.800 -0.264 0.000 2.322 23 G HA2 0.618 4.579 3.960 0.000 0.000 0.309 23 G HA3 0.618 4.579 3.960 0.000 0.000 0.309 23 G C -0.918 173.918 174.900 -0.106 0.000 1.121 23 G CA -0.357 44.620 45.100 -0.205 0.000 0.886 23 G HN 0.293 nan 8.290 nan 0.000 0.447 24 L N 1.958 123.295 121.223 0.190 0.000 2.309 24 L HA 0.386 4.726 4.340 0.000 0.000 0.282 24 L C 1.206 178.313 176.870 0.395 0.000 1.036 24 L CA -0.483 54.556 54.840 0.331 0.000 0.806 24 L CB 1.787 44.025 42.059 0.299 0.000 1.220 24 L HN 0.671 nan 8.230 nan 0.000 0.429 25 T N 0.471 115.259 114.554 0.390 0.000 2.902 25 T HA 0.159 4.509 4.350 0.000 0.000 0.301 25 T C 0.390 175.190 174.700 0.167 0.000 1.012 25 T CA -0.576 61.693 62.100 0.282 0.000 1.151 25 T CB 0.296 69.281 68.868 0.195 0.000 0.946 25 T HN 0.553 nan 8.240 nan 0.000 0.542 26 R N 1.820 122.390 120.500 0.116 0.000 2.590 26 R HA 0.490 4.830 4.340 0.000 0.000 0.274 26 R C 0.815 177.129 176.300 0.023 0.000 1.061 26 R CA 1.072 57.205 56.100 0.054 0.000 1.081 26 R CB -0.368 29.940 30.300 0.013 0.000 0.984 26 R HN 1.177 nan 8.270 nan 0.000 0.448 27 G N 1.183 109.993 108.800 0.016 0.000 2.316 27 G HA2 -0.012 3.948 3.960 0.000 0.000 0.349 27 G HA3 -0.012 3.948 3.960 0.000 0.000 0.349 27 G C 0.043 174.950 174.900 0.011 0.000 1.274 27 G CA -0.185 44.918 45.100 0.005 0.000 1.018 27 G HN 0.675 nan 8.290 nan 0.000 0.486 28 A N -0.848 121.976 122.820 0.007 0.000 2.019 28 A HA 0.239 4.559 4.320 0.000 0.000 0.219 28 A C 0.838 178.428 177.584 0.011 0.000 1.164 28 A CA 2.253 54.294 52.037 0.006 0.000 0.644 28 A CB -0.383 18.619 19.000 0.003 0.000 0.805 28 A HN 0.635 nan 8.150 nan 0.000 0.449 29 D N -0.849 119.561 120.400 0.017 0.000 2.269 29 D HA 0.469 5.109 4.640 0.000 0.000 0.244 29 D C -1.004 175.317 176.300 0.034 0.000 0.992 29 D CA 0.034 54.045 54.000 0.019 0.000 0.894 29 D CB 1.506 42.316 40.800 0.016 0.000 1.248 29 D HN -0.057 nan 8.370 nan 0.000 0.468 30 T N 1.572 116.141 114.554 0.025 0.000 2.864 30 T HA 0.544 4.894 4.350 0.000 0.000 0.299 30 T C -0.085 174.616 174.700 0.002 0.000 1.011 30 T CA -0.878 61.248 62.100 0.043 0.000 0.975 30 T CB 1.147 70.040 68.868 0.041 0.000 0.962 30 T HN 0.386 nan 8.240 nan 0.000 0.448 31 R N 1.041 121.566 120.500 0.042 0.000 2.781 31 R HA 0.710 5.050 4.340 0.000 0.000 0.269 31 R C -1.484 174.913 176.300 0.161 0.000 1.025 31 R CA -1.145 54.931 56.100 -0.040 0.000 0.914 31 R CB 0.817 31.099 30.300 -0.030 0.000 1.236 31 R HN 0.193 nan 8.270 nan 0.000 0.465 32 F N 2.216 122.200 119.950 0.056 0.000 2.438 32 F HA 0.213 4.740 4.527 0.000 0.000 0.356 32 F C 1.384 177.216 175.800 0.055 0.000 1.099 32 F CA -0.806 57.203 58.000 0.016 0.000 1.185 32 F CB 0.587 39.574 39.000 -0.021 0.000 1.115 32 F HN 0.801 nan 8.300 nan 0.000 0.526 33 H N -0.626 118.600 119.070 0.260 0.000 2.750 33 H HA 0.259 4.815 4.556 0.000 0.000 0.263 33 H C -0.274 175.180 175.328 0.210 0.000 0.964 33 H CA 0.232 56.393 56.048 0.189 0.000 1.205 33 H CB 0.243 30.099 29.762 0.158 0.000 1.454 33 H HN 0.586 nan 8.280 nan 0.000 0.503 34 H N -0.437 118.450 119.070 -0.306 0.000 3.085 34 H HA 0.497 5.054 4.556 0.000 0.000 0.356 34 H C -1.699 173.512 175.328 -0.194 0.000 1.178 34 H CA -0.704 55.249 56.048 -0.158 0.000 1.214 34 H CB 2.054 31.761 29.762 -0.092 0.000 1.881 34 H HN 0.159 nan 8.280 nan 0.000 0.538 35 S N 3.126 118.395 115.700 -0.718 0.000 2.596 35 S HA 0.313 4.783 4.470 0.000 0.000 0.318 35 S C -1.047 173.134 174.600 -0.698 0.000 1.097 35 S CA -0.692 57.178 58.200 -0.551 0.000 1.080 35 S CB 0.848 63.853 63.200 -0.325 0.000 0.991 35 S HN 0.639 nan 8.310 nan 0.000 0.471 36 E N 3.558 123.534 120.200 -0.373 0.000 2.146 36 E HA 0.316 4.666 4.350 0.000 0.000 0.282 36 E C -0.640 175.899 176.600 -0.102 0.000 0.989 36 E CA -0.353 55.966 56.400 -0.135 0.000 0.799 36 E CB 0.746 30.495 29.700 0.081 0.000 1.088 36 E HN 0.512 nan 8.360 nan 0.000 0.397 37 K N 4.814 125.166 120.400 -0.080 0.000 2.227 37 K HA 0.356 4.676 4.320 0.000 0.000 0.280 37 K C -0.887 175.695 176.600 -0.030 0.000 1.041 37 K CA -0.474 55.778 56.287 -0.059 0.000 0.905 37 K CB 0.480 32.947 32.500 -0.055 0.000 1.068 37 K HN 0.552 nan 8.250 nan 0.000 0.470 38 L N 3.419 124.626 121.223 -0.027 0.000 2.329 38 L HA 0.399 4.739 4.340 0.000 0.000 0.279 38 L C -0.256 176.606 176.870 -0.013 0.000 1.014 38 L CA -1.126 53.706 54.840 -0.014 0.000 0.814 38 L CB 1.712 43.765 42.059 -0.010 0.000 1.257 38 L HN 0.610 nan 8.230 nan 0.000 0.424 39 D N 1.152 121.547 120.400 -0.009 0.000 2.387 39 D HA 0.165 4.805 4.640 0.000 0.000 0.255 39 D C -0.192 176.105 176.300 -0.006 0.000 1.081 39 D CA -0.588 53.407 54.000 -0.008 0.000 0.994 39 D CB 1.305 42.100 40.800 -0.008 0.000 1.127 39 D HN 0.299 nan 8.370 nan 0.000 0.513 40 K N -0.077 120.320 120.400 -0.006 0.000 2.472 40 K HA 0.191 4.511 4.320 0.000 0.000 0.280 40 K C 0.900 177.496 176.600 -0.007 0.000 1.028 40 K CA 0.882 57.166 56.287 -0.005 0.000 1.045 40 K CB -0.062 32.434 32.500 -0.006 0.000 0.902 40 K HN 0.601 nan 8.250 nan 0.000 0.478 41 G N 2.947 111.743 108.800 -0.006 0.000 2.258 41 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 41 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 41 G C -0.327 174.570 174.900 -0.006 0.000 1.006 41 G CA 0.108 45.202 45.100 -0.011 0.000 0.620 41 G HN 0.689 nan 8.290 nan 0.000 0.511 42 E N 0.200 120.399 120.200 -0.003 0.000 2.398 42 E HA 0.452 4.802 4.350 0.000 0.000 0.263 42 E C -0.273 176.330 176.600 0.006 0.000 1.046 42 E CA -0.021 56.379 56.400 -0.001 0.000 0.908 42 E CB 1.949 31.648 29.700 -0.001 0.000 0.963 42 E HN 0.162 nan 8.360 nan 0.000 0.431 43 V N 3.581 123.499 119.914 0.007 0.000 2.487 43 V HA 0.282 4.402 4.120 0.000 0.000 0.298 43 V C -0.708 175.391 176.094 0.009 0.000 1.028 43 V CA -0.806 61.503 62.300 0.015 0.000 0.860 43 V CB 1.514 33.348 31.823 0.018 0.000 0.991 43 V HN 0.429 nan 8.190 nan 0.000 0.427 44 L N 6.579 127.810 121.223 0.014 0.000 2.341 44 L HA 0.722 5.062 4.340 0.000 0.000 0.278 44 L C -0.828 176.051 176.870 0.015 0.000 1.005 44 L CA 0.053 54.897 54.840 0.006 0.000 0.818 44 L CB 1.543 43.604 42.059 0.003 0.000 1.259 44 L HN 0.579 nan 8.230 nan 0.000 0.418 45 I N 5.431 125.999 120.570 -0.003 0.000 2.382 45 I HA 0.716 4.886 4.170 0.000 0.000 0.285 45 I C -0.325 175.780 176.117 -0.020 0.000 1.007 45 I CA -0.229 61.075 61.300 0.007 0.000 1.142 45 I CB 1.627 39.579 38.000 -0.079 0.000 1.289 45 I HN 0.729 nan 8.210 nan 0.000 0.453 46 A N 6.061 128.891 122.820 0.018 0.000 2.374 46 A HA 0.684 5.004 4.320 0.000 0.000 0.305 46 A C -0.637 176.916 177.584 -0.052 0.000 1.053 46 A CA -0.618 51.398 52.037 -0.034 0.000 0.726 46 A CB 1.118 20.080 19.000 -0.064 0.000 1.229 46 A HN 0.663 nan 8.150 nan 0.000 0.431 47 Q N 0.609 120.389 119.800 -0.034 0.000 2.256 47 Q HA 0.470 4.810 4.340 0.000 0.000 0.232 47 Q C -1.117 174.802 176.000 -0.135 0.000 0.965 47 Q CA -0.246 55.551 55.803 -0.009 0.000 0.908 47 Q CB 0.957 29.739 28.738 0.074 0.000 1.209 47 Q HN 0.652 nan 8.270 nan 0.000 0.489 48 F N 0.808 120.816 119.950 0.097 0.000 2.418 48 F HA 0.244 4.771 4.527 0.000 0.000 0.341 48 F C 0.966 176.811 175.800 0.074 0.000 1.120 48 F CA 0.089 58.137 58.000 0.080 0.000 1.232 48 F CB 1.043 40.077 39.000 0.057 0.000 1.175 48 F HN 0.499 nan 8.300 nan 0.000 0.569 49 T N -1.758 112.956 114.554 0.266 0.000 2.754 49 T HA 0.279 4.629 4.350 0.000 0.000 0.296 49 T C 0.671 175.435 174.700 0.106 0.000 1.205 49 T CA -0.672 61.525 62.100 0.160 0.000 1.009 49 T CB 1.388 70.344 68.868 0.147 0.000 1.368 49 T HN 0.534 nan 8.240 nan 0.000 0.509 50 E N 0.010 120.233 120.200 0.039 0.000 2.147 50 E HA -0.258 4.092 4.350 0.000 0.000 0.199 50 E C 1.353 177.823 176.600 -0.216 0.000 1.005 50 E CA 2.165 58.506 56.400 -0.098 0.000 0.810 50 E CB -0.343 29.261 29.700 -0.159 0.000 0.736 50 E HN 0.789 nan 8.360 nan 0.000 0.460 51 H N -1.826 117.235 119.070 -0.014 0.000 2.547 51 H HA 0.263 4.819 4.556 0.000 0.000 0.272 51 H C -0.224 175.084 175.328 -0.034 0.000 0.971 51 H CA 1.096 57.082 56.048 -0.103 0.000 1.245 51 H CB 0.852 30.460 29.762 -0.257 0.000 1.440 51 H HN -0.079 nan 8.280 nan 0.000 0.540 52 T N -0.075 114.613 114.554 0.223 0.000 2.833 52 T HA 0.195 4.545 4.350 0.000 0.000 0.297 52 T C 0.443 175.356 174.700 0.355 0.000 1.015 52 T CA -0.438 61.875 62.100 0.355 0.000 0.963 52 T CB 1.242 70.344 68.868 0.389 0.000 0.955 52 T HN 0.282 nan 8.240 nan 0.000 0.449 53 S N 1.092 116.972 115.700 0.301 0.000 2.559 53 S HA 0.665 5.135 4.470 0.000 0.000 0.226 53 S C 0.428 175.159 174.600 0.217 0.000 1.000 53 S CA -0.322 58.006 58.200 0.213 0.000 0.948 53 S CB 0.445 63.687 63.200 0.070 0.000 0.870 53 S HN 0.864 nan 8.310 nan 0.000 0.497 54 A N 0.858 123.903 122.820 0.376 0.000 2.566 54 A HA 0.757 5.077 4.320 0.000 0.000 0.297 54 A C -1.467 176.304 177.584 0.311 0.000 1.059 54 A CA -0.739 51.517 52.037 0.365 0.000 0.691 54 A CB 0.960 20.078 19.000 0.198 0.000 1.282 54 A HN 0.396 nan 8.150 nan 0.000 0.401 55 I N 1.289 122.013 120.570 0.257 0.000 2.499 55 I HA 0.430 4.600 4.170 0.000 0.000 0.288 55 I C -0.257 175.879 176.117 0.031 0.000 1.048 55 I CA -0.487 60.859 61.300 0.076 0.000 1.062 55 I CB 2.296 40.277 38.000 -0.032 0.000 1.238 55 I HN 0.659 nan 8.210 nan 0.000 0.426 56 K N 5.322 125.688 120.400 -0.056 0.000 2.244 56 K HA 0.720 5.040 4.320 0.000 0.000 0.260 56 K C -1.445 175.087 176.600 -0.112 0.000 0.951 56 K CA -0.563 55.674 56.287 -0.084 0.000 0.826 56 K CB 2.022 34.423 32.500 -0.164 0.000 1.108 56 K HN 0.382 nan 8.250 nan 0.000 0.433 57 V N 4.689 124.560 119.914 -0.071 0.000 2.409 57 V HA 0.446 4.566 4.120 0.000 0.000 0.291 57 V C -0.389 175.670 176.094 -0.059 0.000 1.020 57 V CA -0.824 61.436 62.300 -0.067 0.000 0.848 57 V CB 1.473 33.271 31.823 -0.041 0.000 0.990 57 V HN 0.724 nan 8.190 nan 0.000 0.430 58 R N 2.805 123.263 120.500 -0.070 0.000 2.480 58 R HA 0.706 5.046 4.340 0.000 0.000 0.306 58 R C 0.131 176.408 176.300 -0.038 0.000 0.958 58 R CA 0.432 56.499 56.100 -0.054 0.000 0.861 58 R CB 1.760 32.016 30.300 -0.073 0.000 1.171 58 R HN 1.146 nan 8.270 nan 0.000 0.445 59 G N 2.499 111.286 108.800 -0.022 0.000 2.541 59 G HA2 -0.185 3.775 3.960 0.000 0.000 0.686 59 G HA3 -0.185 3.775 3.960 0.000 0.000 0.686 59 G C -1.344 173.554 174.900 -0.003 0.000 1.286 59 G CA -0.909 44.184 45.100 -0.013 0.000 0.894 59 G HN 0.529 nan 8.290 nan 0.000 0.575 60 K N 0.358 120.761 120.400 0.005 0.000 2.349 60 K HA 0.594 4.914 4.320 0.000 0.000 0.289 60 K C 0.250 176.867 176.600 0.029 0.000 1.064 60 K CA 0.448 56.745 56.287 0.017 0.000 0.947 60 K CB 0.175 32.686 32.500 0.019 0.000 1.007 60 K HN 1.539 nan 8.250 nan 0.000 0.478 61 A N 4.401 127.247 122.820 0.042 0.000 2.594 61 A HA 0.317 4.637 4.320 0.000 0.000 0.295 61 A C -2.158 175.496 177.584 0.117 0.000 1.071 61 A CA -0.732 51.345 52.037 0.067 0.000 0.685 61 A CB 0.834 19.856 19.000 0.036 0.000 1.285 61 A HN 0.720 nan 8.150 nan 0.000 0.405 62 Y N 1.361 121.660 120.300 -0.003 0.000 2.328 62 Y HA 0.710 5.260 4.550 -0.000 0.000 0.337 62 Y C -0.577 175.324 175.900 0.002 0.000 1.008 62 Y CA -0.339 57.762 58.100 0.001 0.000 1.129 62 Y CB 0.888 39.350 38.460 0.003 0.000 1.185 62 Y HN 0.535 nan 8.280 nan 0.000 0.476 63 I N 5.918 126.369 120.570 -0.198 0.000 2.498 63 I HA 0.332 4.502 4.170 0.000 0.000 0.290 63 I C -1.056 174.947 176.117 -0.191 0.000 1.032 63 I CA -0.748 60.484 61.300 -0.114 0.000 1.073 63 I CB 2.049 39.999 38.000 -0.083 0.000 1.251 63 I HN 0.501 nan 8.210 nan 0.000 0.426 64 Q N 4.470 124.223 119.800 -0.079 0.000 2.316 64 Q HA 0.596 4.936 4.340 0.000 0.000 0.264 64 Q C -0.482 175.453 176.000 -0.110 0.000 0.987 64 Q CA -0.739 55.014 55.803 -0.083 0.000 0.852 64 Q CB 2.665 31.404 28.738 0.001 0.000 1.287 64 Q HN 0.764 nan 8.270 nan 0.000 0.448 65 T N -1.992 112.474 114.554 -0.145 0.000 2.831 65 T HA 0.378 4.728 4.350 0.000 0.000 0.287 65 T C 0.613 175.157 174.700 -0.261 0.000 1.070 65 T CA -0.860 61.100 62.100 -0.234 0.000 1.010 65 T CB 1.460 70.207 68.868 -0.201 0.000 1.264 65 T HN 0.616 nan 8.240 nan 0.000 0.532 66 R N -0.391 119.878 120.500 -0.385 0.000 2.211 66 R HA -0.125 4.215 4.340 0.000 0.000 0.240 66 R C 1.367 177.549 176.300 -0.196 0.000 1.144 66 R CA 1.735 57.636 56.100 -0.332 0.000 0.992 66 R CB -0.571 29.484 30.300 -0.409 0.000 0.869 66 R HN 0.697 nan 8.270 nan 0.000 0.462 67 H N -1.376 117.655 119.070 -0.064 0.000 2.551 67 H HA 0.360 4.916 4.556 0.000 0.000 0.271 67 H C 0.977 176.275 175.328 -0.050 0.000 0.984 67 H CA 0.657 56.677 56.048 -0.047 0.000 1.164 67 H CB 0.501 30.240 29.762 -0.038 0.000 1.437 67 H HN 0.431 nan 8.280 nan 0.000 0.550 68 G N 0.178 108.987 108.800 0.015 0.000 2.342 68 G HA2 -0.123 3.838 3.960 0.000 0.000 0.220 68 G HA3 -0.123 3.838 3.960 0.000 0.000 0.220 68 G C -0.668 174.190 174.900 -0.071 0.000 1.243 68 G CA -0.408 44.681 45.100 -0.018 0.000 1.083 68 G HN 0.406 nan 8.290 nan 0.000 0.500 69 V N -1.344 118.506 119.914 -0.106 0.000 2.612 69 V HA 0.928 5.048 4.120 0.000 0.000 0.301 69 V C 0.232 176.204 176.094 -0.204 0.000 1.046 69 V CA -0.364 61.795 62.300 -0.235 0.000 0.946 69 V CB 1.452 33.057 31.823 -0.364 0.000 1.003 69 V HN 1.747 nan 8.190 nan 0.000 0.459 70 I N 1.450 121.866 120.570 -0.257 0.000 3.004 70 I HA 0.627 4.797 4.170 0.000 0.000 0.305 70 I C -0.890 175.111 176.117 -0.195 0.000 1.312 70 I CA -0.280 60.920 61.300 -0.166 0.000 0.992 70 I CB 2.535 40.484 38.000 -0.085 0.000 1.282 70 I HN 0.909 nan 8.210 nan 0.000 0.449 71 E N 3.175 123.311 120.200 -0.107 0.000 2.234 71 E HA 0.468 4.818 4.350 0.000 0.000 0.266 71 E C -1.209 175.378 176.600 -0.021 0.000 0.877 71 E CA -0.754 55.612 56.400 -0.056 0.000 0.758 71 E CB 1.855 31.553 29.700 -0.003 0.000 1.170 71 E HN 0.597 nan 8.360 nan 0.000 0.415 72 S N 2.706 118.402 115.700 -0.007 0.000 2.586 72 S HA 0.354 4.824 4.470 0.000 0.000 0.274 72 S C -0.201 174.404 174.600 0.009 0.000 1.281 72 S CA -0.894 57.304 58.200 -0.002 0.000 1.035 72 S CB 1.252 64.449 63.200 -0.006 0.000 0.962 72 S HN 0.403 nan 8.310 nan 0.000 0.512 73 E N 1.119 121.323 120.200 0.007 0.000 2.227 73 E HA 0.624 4.974 4.350 0.000 0.000 0.268 73 E C -0.042 176.561 176.600 0.005 0.000 0.907 73 E CA -1.203 55.203 56.400 0.010 0.000 0.786 73 E CB 1.893 31.600 29.700 0.011 0.000 1.191 73 E HN 0.738 nan 8.360 nan 0.000 0.411 74 G N 0.000 108.803 108.800 0.005 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.101 45.100 0.002 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925