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 1uuj_1_D DATA FIRST_RESID 2 DATA SEQUENCE VLSQRQRDEL NRAIADYLRS NGYEEAYSVF KKEAELDXNE ELDKKYAGLL DATA SEQUENCE EKKWTSVIRL QKKVXELESK LNEAKEEF 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 V HA 0.000 nan 4.120 nan 0.000 0.000 2 V C 0.000 176.106 176.094 0.019 0.000 0.000 2 V CA 0.000 62.310 62.300 0.016 0.000 0.000 2 V CB 0.000 31.831 31.823 0.013 0.000 0.000 3 L N 2.982 124.219 121.223 0.024 0.000 2.417 3 L HA 0.504 4.845 4.340 0.002 0.000 0.268 3 L C 1.234 178.119 176.870 0.025 0.000 1.158 3 L CA 0.113 54.970 54.840 0.028 0.000 0.819 3 L CB 1.770 43.851 42.059 0.037 0.000 1.112 3 L HN 0.857 nan 8.230 nan 0.000 0.458 4 S N 1.295 117.010 115.700 0.025 0.000 2.580 4 S HA -0.050 4.421 4.470 0.002 0.000 0.266 4 S C 0.746 175.361 174.600 0.025 0.000 1.354 4 S CA -0.263 57.951 58.200 0.022 0.000 1.008 4 S CB 0.989 64.202 63.200 0.022 0.000 0.898 4 S HN 0.751 nan 8.310 nan 0.000 0.555 5 Q N 0.547 120.358 119.800 0.020 0.000 2.135 5 Q HA -0.194 4.148 4.340 0.002 0.000 0.204 5 Q C 2.442 178.457 176.000 0.024 0.000 0.981 5 Q CA 1.587 57.401 55.803 0.018 0.000 0.856 5 Q CB -0.135 28.610 28.738 0.011 0.000 0.902 5 Q HN 0.823 nan 8.270 nan 0.000 0.425 6 R N 0.018 120.534 120.500 0.027 0.000 2.080 6 R HA -0.220 4.121 4.340 0.002 0.000 0.236 6 R C 2.142 178.472 176.300 0.050 0.000 1.137 6 R CA 2.144 58.265 56.100 0.036 0.000 0.943 6 R CB -0.122 30.199 30.300 0.035 0.000 0.846 6 R HN 0.380 nan 8.270 nan 0.000 0.431 7 Q N -0.394 119.435 119.800 0.049 0.000 2.084 7 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 7 Q C 2.285 178.326 176.000 0.069 0.000 0.978 7 Q CA 1.701 57.540 55.803 0.060 0.000 0.844 7 Q CB -0.135 28.632 28.738 0.049 0.000 0.898 7 Q HN 0.319 nan 8.270 nan 0.000 0.426 8 R N 0.596 121.131 120.500 0.057 0.000 2.075 8 R HA -0.148 4.194 4.340 0.002 0.000 0.232 8 R C 1.334 177.674 176.300 0.066 0.000 1.126 8 R CA 1.596 57.734 56.100 0.063 0.000 0.963 8 R CB 0.112 30.441 30.300 0.048 0.000 0.858 8 R HN 0.208 nan 8.270 nan 0.000 0.435 9 D N 0.321 120.748 120.400 0.045 0.000 2.144 9 D HA -0.133 4.508 4.640 0.002 0.000 0.200 9 D C 1.625 177.953 176.300 0.046 0.000 0.978 9 D CA 1.181 55.195 54.000 0.024 0.000 0.833 9 D CB -0.026 40.776 40.800 0.003 0.000 0.961 9 D HN 0.424 nan 8.370 nan 0.000 0.470 10 E N 0.198 120.455 120.200 0.096 0.000 2.047 10 E HA -0.141 4.210 4.350 0.002 0.000 0.191 10 E C 2.071 178.812 176.600 0.236 0.000 0.987 10 E CA 0.296 56.811 56.400 0.192 0.000 0.799 10 E CB -0.071 29.761 29.700 0.220 0.000 0.752 10 E HN 0.084 nan 8.360 nan 0.000 0.449 11 L N 1.927 123.255 121.223 0.174 0.000 2.012 11 L HA -0.193 4.148 4.340 0.002 0.000 0.210 11 L C 1.608 178.596 176.870 0.198 0.000 1.073 11 L CA 1.791 56.735 54.840 0.173 0.000 0.748 11 L CB -0.533 41.602 42.059 0.127 0.000 0.891 11 L HN 0.013 nan 8.230 nan 0.000 0.431 12 N N -0.214 118.603 118.700 0.195 0.000 2.166 12 N HA -0.199 4.542 4.740 0.002 0.000 0.186 12 N C 2.000 177.667 175.510 0.262 0.000 1.019 12 N CA 1.366 54.599 53.050 0.305 0.000 0.856 12 N CB -0.374 38.215 38.487 0.171 0.000 0.993 12 N HN 0.385 nan 8.380 nan 0.000 0.426 13 R N 0.736 121.280 120.500 0.075 0.000 2.091 13 R HA -0.052 4.289 4.340 0.002 0.000 0.238 13 R C 1.966 178.322 176.300 0.092 0.000 1.136 13 R CA 1.483 57.544 56.100 -0.066 0.000 0.959 13 R CB -0.217 29.798 30.300 -0.475 0.000 0.856 13 R HN 0.194 nan 8.270 nan 0.000 0.437 14 A N 0.775 123.770 122.820 0.292 0.000 1.933 14 A HA -0.141 4.180 4.320 0.002 0.000 0.218 14 A C 2.126 179.883 177.584 0.289 0.000 1.175 14 A CA 1.429 53.710 52.037 0.407 0.000 0.628 14 A CB -0.456 18.766 19.000 0.371 0.000 0.814 14 A HN 0.369 nan 8.150 nan 0.000 0.444 15 I N -0.432 120.283 120.570 0.242 0.000 2.202 15 I HA -0.237 3.934 4.170 0.002 0.000 0.242 15 I C 2.975 179.268 176.117 0.294 0.000 1.091 15 I CA 0.982 62.382 61.300 0.167 0.000 1.368 15 I CB -0.354 37.641 38.000 -0.009 0.000 1.058 15 I HN 0.347 nan 8.210 nan 0.000 0.410 16 A N 0.610 123.692 122.820 0.437 0.000 1.902 16 A HA -0.233 4.089 4.320 0.002 0.000 0.217 16 A C 1.931 179.779 177.584 0.440 0.000 1.181 16 A CA 2.070 54.433 52.037 0.543 0.000 0.623 16 A CB -0.586 18.702 19.000 0.480 0.000 0.818 16 A HN 0.346 nan 8.150 nan 0.000 0.443 17 D N -1.841 118.738 120.400 0.300 0.000 2.178 17 D HA -0.129 4.512 4.640 0.002 0.000 0.202 17 D C 1.606 177.995 176.300 0.148 0.000 0.974 17 D CA 1.343 55.450 54.000 0.179 0.000 0.841 17 D CB -0.417 40.496 40.800 0.190 0.000 0.953 17 D HN 0.667 nan 8.370 nan 0.000 0.478 18 Y N 1.473 121.837 120.300 0.107 0.000 2.145 18 Y HA -0.163 4.388 4.550 0.001 0.000 0.286 18 Y C 2.154 178.112 175.900 0.098 0.000 1.145 18 Y CA 1.332 59.478 58.100 0.077 0.000 1.148 18 Y CB -0.315 38.181 38.460 0.059 0.000 0.981 18 Y HN -0.119 nan 8.280 nan 0.000 0.507 19 L N 0.020 121.414 121.223 0.284 0.000 2.012 19 L HA -0.250 4.092 4.340 0.002 0.000 0.210 19 L C 2.757 179.661 176.870 0.058 0.000 1.073 19 L CA 1.958 56.965 54.840 0.278 0.000 0.748 19 L CB -0.637 41.640 42.059 0.364 0.000 0.891 19 L HN 0.168 nan 8.230 nan 0.000 0.431 20 R N 0.326 120.783 120.500 -0.073 0.000 2.070 20 R HA -0.180 4.161 4.340 0.002 0.000 0.233 20 R C 2.610 178.751 176.300 -0.265 0.000 1.137 20 R CA 1.878 57.772 56.100 -0.343 0.000 0.945 20 R CB -0.236 29.609 30.300 -0.759 0.000 0.845 20 R HN 0.445 nan 8.270 nan 0.000 0.430 21 S N -0.229 115.334 115.700 -0.230 0.000 2.447 21 S HA -0.031 4.440 4.470 0.002 0.000 0.233 21 S C 1.210 175.633 174.600 -0.295 0.000 1.006 21 S CA 0.961 59.028 58.200 -0.221 0.000 0.957 21 S CB -0.113 62.994 63.200 -0.156 0.000 0.773 21 S HN 0.390 nan 8.310 nan 0.000 0.507 22 N N 0.858 119.311 118.700 -0.411 0.000 2.230 22 N HA 0.219 4.960 4.740 0.002 0.000 0.202 22 N C 0.998 176.065 175.510 -0.738 0.000 1.119 22 N CA 0.651 53.375 53.050 -0.544 0.000 0.851 22 N CB 0.848 38.924 38.487 -0.685 0.000 0.990 22 N HN 0.669 nan 8.380 nan 0.000 0.497 23 G N 0.870 109.352 108.800 -0.531 0.000 2.157 23 G HA2 -0.271 3.690 3.960 0.002 0.000 0.239 23 G HA3 -0.271 3.690 3.960 0.002 0.000 0.239 23 G C -0.458 174.207 174.900 -0.392 0.000 0.982 23 G CA -0.278 44.551 45.100 -0.453 0.000 0.650 23 G HN 0.352 nan 8.290 nan 0.000 0.527 24 Y N 1.626 121.896 120.300 -0.051 0.000 2.736 24 Y HA 0.446 4.997 4.550 0.002 0.000 0.339 24 Y C 1.522 177.457 175.900 0.060 0.000 1.301 24 Y CA -0.762 57.342 58.100 0.008 0.000 1.676 24 Y CB 0.328 38.800 38.460 0.021 0.000 1.725 24 Y HN 0.129 nan 8.280 nan 0.000 0.466 25 E N 0.673 120.958 120.200 0.140 0.000 2.158 25 E HA -0.176 4.175 4.350 0.002 0.000 0.191 25 E C 1.793 178.525 176.600 0.219 0.000 0.982 25 E CA 0.653 57.152 56.400 0.164 0.000 0.823 25 E CB 0.173 29.920 29.700 0.078 0.000 0.766 25 E HN 0.745 nan 8.360 nan 0.000 0.468 26 E N 0.768 121.065 120.200 0.161 0.000 2.072 26 E HA -0.087 4.264 4.350 0.002 0.000 0.190 26 E C 1.984 178.667 176.600 0.139 0.000 0.982 26 E CA 0.830 57.308 56.400 0.129 0.000 0.803 26 E CB 0.030 29.784 29.700 0.090 0.000 0.755 26 E HN 0.154 nan 8.360 nan 0.000 0.453 27 A N 0.596 123.514 122.820 0.162 0.000 1.908 27 A HA -0.240 4.082 4.320 0.002 0.000 0.218 27 A C 2.061 179.779 177.584 0.223 0.000 1.181 27 A CA 1.694 53.823 52.037 0.154 0.000 0.627 27 A CB -1.015 18.053 19.000 0.114 0.000 0.818 27 A HN 0.617 nan 8.150 nan 0.000 0.445 28 Y N 0.983 121.371 120.300 0.147 0.000 2.145 28 Y HA -0.192 4.360 4.550 0.003 0.000 0.286 28 Y C 2.706 178.691 175.900 0.142 0.000 1.145 28 Y CA 1.774 59.975 58.100 0.167 0.000 1.148 28 Y CB -0.643 37.891 38.460 0.123 0.000 0.981 28 Y HN 0.269 nan 8.280 nan 0.000 0.507 29 S N -0.369 115.303 115.700 -0.047 0.000 2.359 29 S HA -0.216 4.255 4.470 0.002 0.000 0.224 29 S C 2.086 176.612 174.600 -0.124 0.000 1.035 29 S CA 1.706 59.813 58.200 -0.155 0.000 1.018 29 S CB -0.767 62.442 63.200 0.016 0.000 0.876 29 S HN 0.362 nan 8.310 nan 0.000 0.448 30 V N 0.905 120.812 119.914 -0.012 0.000 2.295 30 V HA -0.145 3.976 4.120 0.002 0.000 0.246 30 V C 1.912 178.022 176.094 0.026 0.000 1.049 30 V CA 1.891 64.200 62.300 0.014 0.000 1.024 30 V CB -0.699 31.157 31.823 0.055 0.000 0.648 30 V HN 0.517 nan 8.190 nan 0.000 0.447 31 F N 2.171 122.070 119.950 -0.087 0.000 2.206 31 F HA -0.142 4.387 4.527 0.002 0.000 0.298 31 F C 2.437 178.165 175.800 -0.120 0.000 1.090 31 F CA 1.892 59.848 58.000 -0.073 0.000 1.323 31 F CB -0.412 38.573 39.000 -0.026 0.000 1.028 31 F HN 0.231 nan 8.300 nan 0.000 0.492 32 K N 0.094 120.294 120.400 -0.332 0.000 2.097 32 K HA -0.233 4.088 4.320 0.002 0.000 0.206 32 K C 2.079 178.471 176.600 -0.347 0.000 1.049 32 K CA 1.783 57.809 56.287 -0.436 0.000 0.933 32 K CB -0.386 31.808 32.500 -0.510 0.000 0.717 32 K HN 0.134 nan 8.250 nan 0.000 0.442 33 K N 1.521 121.768 120.400 -0.255 0.000 2.062 33 K HA -0.056 4.265 4.320 0.002 0.000 0.205 33 K C 1.745 178.237 176.600 -0.180 0.000 1.051 33 K CA 1.595 57.774 56.287 -0.180 0.000 0.941 33 K CB 0.022 32.450 32.500 -0.121 0.000 0.719 33 K HN 0.374 nan 8.250 nan 0.000 0.440 34 E N -0.387 119.703 120.200 -0.183 0.000 2.118 34 E HA -0.153 4.198 4.350 0.002 0.000 0.195 34 E C 1.523 177.987 176.600 -0.227 0.000 0.992 34 E CA 1.200 57.511 56.400 -0.148 0.000 0.804 34 E CB -0.127 29.543 29.700 -0.050 0.000 0.741 34 E HN 0.431 nan 8.360 nan 0.000 0.458 35 A N 0.608 123.165 122.820 -0.438 0.000 2.251 35 A HA -0.025 4.297 4.320 0.002 0.000 0.209 35 A C 0.167 177.580 177.584 -0.285 0.000 1.187 35 A CA 0.041 51.806 52.037 -0.454 0.000 0.823 35 A CB -0.113 18.367 19.000 -0.868 0.000 0.846 35 A HN 0.206 nan 8.150 nan 0.000 0.486 36 E N -0.863 119.197 120.200 -0.233 0.000 2.320 36 E HA -0.186 4.166 4.350 0.002 0.000 0.234 36 E C -0.950 175.558 176.600 -0.153 0.000 1.183 36 E CA 0.357 56.662 56.400 -0.158 0.000 0.713 36 E CB -1.893 27.739 29.700 -0.112 0.000 1.226 36 E HN 0.624 nan 8.360 nan 0.000 0.382 37 L N 0.916 122.024 121.223 -0.192 0.000 2.289 37 L HA 0.358 4.699 4.340 0.002 0.000 0.285 37 L C 0.800 177.598 176.870 -0.121 0.000 1.049 37 L CA -0.681 54.065 54.840 -0.157 0.000 0.804 37 L CB 0.919 42.864 42.059 -0.190 0.000 1.195 37 L HN -0.020 nan 8.230 nan 0.000 0.428 41 E N 1.851 122.069 120.200 0.030 0.000 2.110 41 E HA -0.086 4.266 4.350 0.002 0.000 0.193 41 E C 0.837 177.462 176.600 0.041 0.000 0.988 41 E CA 1.723 58.142 56.400 0.033 0.000 0.804 41 E CB 0.227 29.941 29.700 0.023 0.000 0.745 41 E HN 0.682 nan 8.360 nan 0.000 0.458 42 E N -0.502 119.722 120.200 0.039 0.000 2.118 42 E HA -0.208 4.144 4.350 0.002 0.000 0.195 42 E C 1.928 178.571 176.600 0.071 0.000 0.992 42 E CA 1.162 57.590 56.400 0.046 0.000 0.804 42 E CB -0.125 29.599 29.700 0.039 0.000 0.741 42 E HN 0.235 nan 8.360 nan 0.000 0.458 43 L N 1.075 122.349 121.223 0.085 0.000 2.202 43 L HA -0.054 4.288 4.340 0.002 0.000 0.205 43 L C 1.573 178.574 176.870 0.220 0.000 1.083 43 L CA 1.483 56.415 54.840 0.153 0.000 0.790 43 L CB -0.022 42.108 42.059 0.119 0.000 0.942 43 L HN -0.095 nan 8.230 nan 0.000 0.452 44 D N 0.165 120.641 120.400 0.125 0.000 2.178 44 D HA -0.213 4.428 4.640 0.002 0.000 0.201 44 D C 2.015 178.404 176.300 0.147 0.000 0.980 44 D CA 1.374 55.448 54.000 0.124 0.000 0.842 44 D CB 0.029 40.865 40.800 0.060 0.000 0.948 44 D HN 0.533 nan 8.370 nan 0.000 0.472 45 K N 1.056 121.518 120.400 0.103 0.000 2.148 45 K HA -0.083 4.238 4.320 0.002 0.000 0.204 45 K C 1.679 178.333 176.600 0.089 0.000 1.050 45 K CA 0.950 57.281 56.287 0.073 0.000 0.942 45 K CB 0.005 32.531 32.500 0.043 0.000 0.724 45 K HN -0.041 nan 8.250 nan 0.000 0.446 46 K N -0.193 120.278 120.400 0.119 0.000 2.228 46 K HA -0.071 4.250 4.320 0.002 0.000 0.202 46 K C 1.647 178.275 176.600 0.046 0.000 1.051 46 K CA 1.026 57.356 56.287 0.072 0.000 0.960 46 K CB -0.081 32.457 32.500 0.064 0.000 0.743 46 K HN 0.224 nan 8.250 nan 0.000 0.458 47 Y N 0.930 121.258 120.300 0.048 0.000 2.475 47 Y HA 0.006 4.559 4.550 0.004 0.000 0.289 47 Y C 2.339 178.282 175.900 0.071 0.000 1.121 47 Y CA 0.477 58.617 58.100 0.065 0.000 1.257 47 Y CB -0.226 38.281 38.460 0.078 0.000 1.026 47 Y HN 0.037 nan 8.280 nan 0.000 0.555 48 A N 0.017 122.947 122.820 0.183 0.000 1.927 48 A HA -0.233 4.089 4.320 0.002 0.000 0.220 48 A C 2.375 180.027 177.584 0.113 0.000 1.185 48 A CA 2.121 54.229 52.037 0.118 0.000 0.639 48 A CB -1.301 17.727 19.000 0.046 0.000 0.820 48 A HN 0.447 nan 8.150 nan 0.000 0.451 49 G N -1.747 107.108 108.800 0.093 0.000 3.126 49 G HA2 0.295 4.256 3.960 0.002 0.000 0.224 49 G HA3 0.295 4.256 3.960 0.002 0.000 0.224 49 G C 1.115 176.077 174.900 0.103 0.000 1.142 49 G CA 0.563 45.719 45.100 0.093 0.000 0.759 49 G HN 0.388 nan 8.290 nan 0.000 0.550 50 L N 0.311 121.591 121.223 0.096 0.000 2.017 50 L HA 0.115 4.457 4.340 0.002 0.000 0.208 50 L C 2.466 179.396 176.870 0.099 0.000 1.073 50 L CA 1.515 56.386 54.840 0.052 0.000 0.745 50 L CB -0.465 41.565 42.059 -0.048 0.000 0.894 50 L HN 0.174 nan 8.230 nan 0.000 0.432 51 L N -0.178 121.134 121.223 0.149 0.000 2.042 51 L HA -0.230 4.111 4.340 0.002 0.000 0.210 51 L C 2.428 179.380 176.870 0.138 0.000 1.076 51 L CA 1.918 56.832 54.840 0.123 0.000 0.749 51 L CB -0.603 41.500 42.059 0.073 0.000 0.893 51 L HN 0.423 nan 8.230 nan 0.000 0.432 52 E N -0.704 119.602 120.200 0.175 0.000 2.051 52 E HA -0.298 4.053 4.350 0.002 0.000 0.192 52 E C 2.151 178.864 176.600 0.189 0.000 0.991 52 E CA 1.562 58.074 56.400 0.187 0.000 0.799 52 E CB -0.213 29.605 29.700 0.196 0.000 0.748 52 E HN 0.437 nan 8.360 nan 0.000 0.449 53 K N 1.488 121.970 120.400 0.138 0.000 2.057 53 K HA -0.199 4.123 4.320 0.002 0.000 0.206 53 K C 2.113 178.777 176.600 0.106 0.000 1.050 53 K CA 1.406 57.755 56.287 0.103 0.000 0.935 53 K CB 0.067 32.604 32.500 0.063 0.000 0.715 53 K HN -0.150 nan 8.250 nan 0.000 0.439 54 K N 0.264 120.731 120.400 0.113 0.000 2.009 54 K HA -0.189 4.132 4.320 0.002 0.000 0.210 54 K C 1.925 178.606 176.600 0.135 0.000 1.049 54 K CA 1.851 58.198 56.287 0.100 0.000 0.929 54 K CB -0.398 32.158 32.500 0.092 0.000 0.714 54 K HN 0.398 nan 8.250 nan 0.000 0.440 55 W N 1.616 122.913 121.300 -0.005 0.000 2.317 55 W HA -0.262 4.398 4.660 -0.001 0.000 0.318 55 W C 1.834 178.352 176.519 -0.002 0.000 1.227 55 W CA 2.723 60.061 57.345 -0.011 0.000 1.269 55 W CB -0.790 28.656 29.460 -0.023 0.000 1.155 55 W HN 0.312 nan 8.180 nan 0.000 0.484 56 T N -2.041 112.633 114.554 0.199 0.000 2.857 56 T HA -0.124 4.228 4.350 0.002 0.000 0.266 56 T C 2.015 176.715 174.700 -0.001 0.000 1.048 56 T CA 1.573 63.726 62.100 0.089 0.000 1.139 56 T CB -0.753 68.193 68.868 0.131 0.000 0.874 56 T HN -0.004 nan 8.240 nan 0.000 0.455 57 S N 1.013 116.720 115.700 0.011 0.000 2.370 57 S HA -0.071 4.400 4.470 0.002 0.000 0.226 57 S C 2.182 176.750 174.600 -0.054 0.000 1.033 57 S CA 1.215 59.407 58.200 -0.013 0.000 1.011 57 S CB -0.630 62.569 63.200 -0.000 0.000 0.852 57 S HN 0.402 nan 8.310 nan 0.000 0.457 58 V N 1.825 121.685 119.914 -0.089 0.000 2.270 58 V HA -0.152 3.969 4.120 0.002 0.000 0.245 58 V C 2.051 178.035 176.094 -0.183 0.000 1.043 58 V CA 1.599 63.815 62.300 -0.140 0.000 1.014 58 V CB -0.605 31.114 31.823 -0.173 0.000 0.645 58 V HN 0.433 nan 8.190 nan 0.000 0.447 59 I N -0.255 120.161 120.570 -0.256 0.000 2.208 59 I HA -0.299 3.872 4.170 0.002 0.000 0.245 59 I C 2.716 178.761 176.117 -0.120 0.000 1.097 59 I CA 1.897 63.061 61.300 -0.227 0.000 1.363 59 I CB -0.433 37.404 38.000 -0.272 0.000 1.051 59 I HN 0.229 nan 8.210 nan 0.000 0.413 60 R N 1.200 121.650 120.500 -0.082 0.000 2.083 60 R HA -0.184 4.158 4.340 0.002 0.000 0.237 60 R C 2.325 178.596 176.300 -0.048 0.000 1.137 60 R CA 1.603 57.674 56.100 -0.048 0.000 0.951 60 R CB -0.245 30.039 30.300 -0.028 0.000 0.851 60 R HN 0.309 nan 8.270 nan 0.000 0.434 61 L N 0.385 121.574 121.223 -0.055 0.000 2.093 61 L HA -0.174 4.167 4.340 0.002 0.000 0.208 61 L C 2.687 179.524 176.870 -0.054 0.000 1.085 61 L CA 1.394 56.205 54.840 -0.048 0.000 0.755 61 L CB -0.408 41.623 42.059 -0.047 0.000 0.904 61 L HN 0.327 nan 8.230 nan 0.000 0.435 62 Q N 0.053 119.808 119.800 -0.074 0.000 2.124 62 Q HA -0.240 4.101 4.340 0.002 0.000 0.202 62 Q C 2.217 178.184 176.000 -0.056 0.000 0.977 62 Q CA 1.546 57.305 55.803 -0.073 0.000 0.850 62 Q CB -0.018 28.658 28.738 -0.104 0.000 0.901 62 Q HN 0.450 nan 8.270 nan 0.000 0.429 63 K N 0.602 120.970 120.400 -0.054 0.000 2.057 63 K HA -0.157 4.165 4.320 0.002 0.000 0.206 63 K C 2.029 178.612 176.600 -0.028 0.000 1.050 63 K CA 1.089 57.353 56.287 -0.038 0.000 0.935 63 K CB -0.034 32.446 32.500 -0.033 0.000 0.715 63 K HN 0.017 nan 8.250 nan 0.000 0.439 64 K N 1.059 121.442 120.400 -0.028 0.000 2.057 64 K HA -0.057 4.264 4.320 0.002 0.000 0.206 64 K C 0.736 177.324 176.600 -0.020 0.000 1.050 64 K CA 0.631 56.905 56.287 -0.021 0.000 0.935 64 K CB 0.046 32.534 32.500 -0.020 0.000 0.715 64 K HN -0.116 nan 8.250 nan 0.000 0.439 68 L N 1.855 123.074 121.223 -0.006 0.000 2.083 68 L HA -0.108 4.233 4.340 0.002 0.000 0.209 68 L C 2.163 179.033 176.870 -0.001 0.000 1.083 68 L CA 1.548 56.386 54.840 -0.003 0.000 0.752 68 L CB -0.205 41.850 42.059 -0.006 0.000 0.899 68 L HN 0.171 nan 8.230 nan 0.000 0.433 69 E N -0.807 119.391 120.200 -0.004 0.000 2.072 69 E HA -0.213 4.139 4.350 0.002 0.000 0.191 69 E C 2.339 178.941 176.600 0.002 0.000 0.985 69 E CA 1.320 57.719 56.400 -0.002 0.000 0.801 69 E CB -0.056 29.641 29.700 -0.006 0.000 0.750 69 E HN 0.296 nan 8.360 nan 0.000 0.452 70 S N 0.751 116.451 115.700 0.001 0.000 2.359 70 S HA -0.210 4.262 4.470 0.002 0.000 0.224 70 S C 1.791 176.396 174.600 0.009 0.000 1.035 70 S CA 1.483 59.686 58.200 0.004 0.000 1.018 70 S CB -0.011 63.190 63.200 0.001 0.000 0.876 70 S HN 0.100 nan 8.310 nan 0.000 0.448 71 K N 0.254 120.660 120.400 0.010 0.000 2.057 71 K HA -0.061 4.260 4.320 0.002 0.000 0.207 71 K C 2.059 178.674 176.600 0.025 0.000 1.049 71 K CA 1.419 57.715 56.287 0.016 0.000 0.931 71 K CB -0.359 32.149 32.500 0.014 0.000 0.714 71 K HN 0.301 nan 8.250 nan 0.000 0.440 72 L N 1.587 122.821 121.223 0.020 0.000 2.156 72 L HA -0.116 4.225 4.340 0.002 0.000 0.208 72 L C 1.242 178.131 176.870 0.032 0.000 1.095 72 L CA 1.726 56.581 54.840 0.024 0.000 0.770 72 L CB -0.366 41.700 42.059 0.012 0.000 0.914 72 L HN 0.159 nan 8.230 nan 0.000 0.439 73 N N -0.698 118.017 118.700 0.024 0.000 2.188 73 N HA -0.211 4.530 4.740 0.002 0.000 0.184 73 N C 1.550 177.080 175.510 0.034 0.000 1.018 73 N CA 1.153 54.218 53.050 0.026 0.000 0.858 73 N CB -0.027 38.469 38.487 0.015 0.000 0.989 73 N HN 0.590 nan 8.380 nan 0.000 0.426 74 E N 1.369 121.588 120.200 0.031 0.000 2.051 74 E HA -0.142 4.209 4.350 0.002 0.000 0.192 74 E C 1.980 178.615 176.600 0.058 0.000 0.991 74 E CA 1.294 57.713 56.400 0.031 0.000 0.799 74 E CB -0.345 29.368 29.700 0.022 0.000 0.748 74 E HN 0.291 nan 8.360 nan 0.000 0.449 75 A N 1.691 124.566 122.820 0.092 0.000 1.883 75 A HA -0.253 4.068 4.320 0.002 0.000 0.217 75 A C 2.121 179.854 177.584 0.248 0.000 1.186 75 A CA 2.089 54.238 52.037 0.186 0.000 0.624 75 A CB -0.503 18.588 19.000 0.152 0.000 0.822 75 A HN 0.219 nan 8.150 nan 0.000 0.444 76 K N -0.406 120.081 120.400 0.145 0.000 2.148 76 K HA -0.123 4.199 4.320 0.002 0.000 0.204 76 K C 1.850 178.522 176.600 0.121 0.000 1.050 76 K CA 1.502 57.873 56.287 0.139 0.000 0.942 76 K CB -0.156 32.388 32.500 0.073 0.000 0.724 76 K HN 0.614 nan 8.250 nan 0.000 0.446 77 E N 0.948 121.190 120.200 0.070 0.000 2.204 77 E HA -0.153 4.198 4.350 0.002 0.000 0.194 77 E C 1.678 178.269 176.600 -0.016 0.000 0.989 77 E CA 0.847 57.263 56.400 0.026 0.000 0.824 77 E CB 0.127 29.832 29.700 0.008 0.000 0.756 77 E HN 0.322 nan 8.360 nan 0.000 0.477 78 E N -0.280 119.895 120.200 -0.042 0.000 2.072 78 E HA -0.077 4.275 4.350 0.002 0.000 0.191 78 E C 0.154 176.483 176.600 -0.452 0.000 0.985 78 E CA 0.617 56.857 56.400 -0.266 0.000 0.801 78 E CB 0.107 29.593 29.700 -0.358 0.000 0.750 78 E HN 0.081 nan 8.360 nan 0.000 0.452 79 F N 0.000 119.949 119.950 -0.002 0.000 2.286 79 F HA 0.000 4.528 4.527 0.002 0.000 0.279 79 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 79 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 79 F HN 0.000 nan 8.300 nan 0.000 0.574