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 2qb0_1_C DATA FIRST_RESID 15 DATA SEQUENCE SIRLPAHLRL QPIYWSRDDV AQWLKWAENE FSLRPIDSNT FEMNGKALLL DATA SEQUENCE LTKEDFRYRS PHSGDELYEL LQHILKQ 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 15 S HA 0.000 nan 4.470 nan 0.000 0.000 15 S C 0.000 174.678 174.600 0.129 0.000 0.000 15 S CA 0.000 58.265 58.200 0.109 0.000 0.000 15 S CB 0.000 63.248 63.200 0.079 0.000 0.000 16 I N 2.622 123.293 120.570 0.168 0.000 2.330 16 I HA 0.693 4.861 4.170 -0.003 0.000 0.289 16 I C -0.010 176.221 176.117 0.190 0.000 1.001 16 I CA -0.822 60.617 61.300 0.232 0.000 1.193 16 I CB 1.188 39.402 38.000 0.356 0.000 1.345 16 I HN 0.312 nan 8.210 nan 0.000 0.461 17 R N 7.624 128.234 120.500 0.183 0.000 2.215 17 R HA 0.522 4.860 4.340 -0.003 0.000 0.337 17 R C -0.352 175.984 176.300 0.060 0.000 1.010 17 R CA -0.579 55.579 56.100 0.097 0.000 0.871 17 R CB 1.470 31.814 30.300 0.075 0.000 1.134 17 R HN 0.820 nan 8.270 nan 0.000 0.477 18 L N 0.742 121.844 121.223 -0.202 0.000 2.416 18 L HA 0.768 5.106 4.340 -0.003 0.000 0.263 18 L C -2.157 174.411 176.870 -0.504 0.000 1.065 18 L CA -2.587 51.832 54.840 -0.701 0.000 0.798 18 L CB 0.356 41.865 42.059 -0.916 0.000 1.267 18 L HN 0.172 nan 8.230 nan 0.000 0.467 19 P HA 0.070 nan 4.420 nan 0.000 0.268 19 P C 0.277 177.244 177.300 -0.556 0.000 1.208 19 P CA 0.119 62.883 63.100 -0.561 0.000 0.777 19 P CB 0.861 32.107 31.700 -0.756 0.000 0.875 20 A N 2.873 125.436 122.820 -0.429 0.000 1.892 20 A HA -0.269 4.048 4.320 -0.003 0.000 0.218 20 A C 1.709 179.163 177.584 -0.217 0.000 1.188 20 A CA 2.353 54.244 52.037 -0.243 0.000 0.631 20 A CB -2.012 16.920 19.000 -0.113 0.000 0.822 20 A HN 0.830 nan 8.150 nan 0.000 0.447 21 H N -1.480 117.547 119.070 -0.073 0.000 2.543 21 H HA 0.199 4.753 4.556 -0.004 0.000 0.286 21 H C 1.176 176.442 175.328 -0.103 0.000 1.037 21 H CA 1.186 57.190 56.048 -0.072 0.000 1.250 21 H CB -0.403 29.313 29.762 -0.076 0.000 1.373 21 H HN 0.412 nan 8.280 nan 0.000 0.580 22 L N 0.066 121.160 121.223 -0.215 0.000 2.766 22 L HA 0.268 4.606 4.340 -0.003 0.000 0.242 22 L C 1.400 178.311 176.870 0.068 0.000 1.136 22 L CA -0.049 54.676 54.840 -0.192 0.000 0.933 22 L CB 0.235 42.018 42.059 -0.461 0.000 1.241 22 L HN 0.165 nan 8.230 nan 0.000 0.522 23 R N -0.043 120.465 120.500 0.012 0.000 2.339 23 R HA 0.050 4.388 4.340 -0.003 0.000 0.199 23 R C 0.169 176.545 176.300 0.126 0.000 1.018 23 R CA 0.114 56.244 56.100 0.050 0.000 1.036 23 R CB 0.004 30.297 30.300 -0.010 0.000 0.899 23 R HN 0.111 nan 8.270 nan 0.000 0.473 24 L N 1.482 122.841 121.223 0.228 0.000 2.418 24 L HA 0.055 4.392 4.340 -0.003 0.000 0.265 24 L C 0.283 177.293 176.870 0.234 0.000 1.143 24 L CA 0.106 55.098 54.840 0.254 0.000 0.809 24 L CB 1.011 43.258 42.059 0.314 0.000 1.124 24 L HN 0.018 nan 8.230 nan 0.000 0.456 25 Q N 4.990 124.869 119.800 0.133 0.000 2.286 25 Q HA -0.012 4.326 4.340 -0.003 0.000 0.290 25 Q C -1.510 174.157 176.000 -0.556 0.000 1.049 25 Q CA -1.060 54.649 55.803 -0.158 0.000 0.923 25 Q CB 0.315 28.971 28.738 -0.137 0.000 1.183 25 Q HN 0.449 nan 8.270 nan 0.000 0.383 26 P HA -0.225 nan 4.420 nan 0.000 0.218 26 P C 0.896 177.598 177.300 -0.996 0.000 1.146 26 P CA 1.212 63.194 63.100 -1.863 0.000 0.820 26 P CB 0.104 30.902 31.700 -1.503 0.000 0.778 27 I N -2.238 117.902 120.570 -0.718 0.000 2.614 27 I HA -0.219 3.949 4.170 -0.003 0.000 0.258 27 I C 1.134 176.985 176.117 -0.443 0.000 1.189 27 I CA 1.301 62.259 61.300 -0.570 0.000 1.462 27 I CB -0.018 37.603 38.000 -0.632 0.000 1.092 27 I HN -0.015 nan 8.210 nan 0.000 0.442 28 Y N -1.141 119.080 120.300 -0.132 0.000 2.457 28 Y HA 0.041 4.590 4.550 -0.002 0.000 0.263 28 Y C 0.309 176.309 175.900 0.167 0.000 1.164 28 Y CA -0.985 57.124 58.100 0.015 0.000 1.274 28 Y CB -0.106 38.371 38.460 0.029 0.000 1.097 28 Y HN 0.082 nan 8.280 nan 0.000 0.523 29 W N 2.563 123.891 121.300 0.047 0.000 2.251 29 W HA 0.200 4.857 4.660 -0.005 0.000 0.327 29 W C 0.845 177.384 176.519 0.033 0.000 1.361 29 W CA -1.165 56.194 57.345 0.023 0.000 1.234 29 W CB 0.240 29.672 29.460 -0.046 0.000 1.212 29 W HN -0.042 nan 8.180 nan 0.000 0.557 30 S N 2.397 118.244 115.700 0.245 0.000 2.634 30 S HA 0.253 4.721 4.470 -0.003 0.000 0.261 30 S C 1.370 176.056 174.600 0.144 0.000 1.271 30 S CA -0.465 57.827 58.200 0.153 0.000 0.985 30 S CB 1.231 64.490 63.200 0.099 0.000 0.968 30 S HN 0.482 nan 8.310 nan 0.000 0.568 31 R N 0.797 121.365 120.500 0.114 0.000 2.103 31 R HA -0.160 4.178 4.340 -0.003 0.000 0.242 31 R C 1.130 177.491 176.300 0.101 0.000 1.142 31 R CA 2.539 58.706 56.100 0.113 0.000 0.960 31 R CB -1.175 29.179 30.300 0.090 0.000 0.858 31 R HN 0.803 nan 8.270 nan 0.000 0.439 32 D N 0.120 120.561 120.400 0.068 0.000 2.183 32 D HA -0.102 4.536 4.640 -0.003 0.000 0.203 32 D C 1.264 177.574 176.300 0.017 0.000 0.969 32 D CA 1.354 55.378 54.000 0.040 0.000 0.842 32 D CB -0.193 40.615 40.800 0.013 0.000 0.957 32 D HN 0.301 nan 8.370 nan 0.000 0.484 33 D N 0.074 120.472 120.400 -0.004 0.000 2.117 33 D HA -0.131 4.507 4.640 -0.003 0.000 0.197 33 D C 2.364 178.574 176.300 -0.150 0.000 0.987 33 D CA 0.938 54.858 54.000 -0.133 0.000 0.829 33 D CB -0.311 40.365 40.800 -0.207 0.000 0.961 33 D HN 0.250 nan 8.370 nan 0.000 0.460 34 V N -0.159 119.781 119.914 0.043 0.000 2.515 34 V HA -0.057 4.061 4.120 -0.003 0.000 0.250 34 V C 2.179 178.431 176.094 0.263 0.000 1.058 34 V CA 1.820 64.246 62.300 0.209 0.000 1.064 34 V CB -0.637 31.370 31.823 0.306 0.000 0.675 34 V HN 0.104 nan 8.190 nan 0.000 0.461 35 A N -0.394 122.528 122.820 0.171 0.000 1.902 35 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 35 A C 2.119 179.778 177.584 0.125 0.000 1.181 35 A CA 2.058 54.185 52.037 0.151 0.000 0.623 35 A CB -0.648 18.418 19.000 0.109 0.000 0.818 35 A HN 0.590 nan 8.150 nan 0.000 0.443 36 Q N -1.796 118.059 119.800 0.091 0.000 2.119 36 Q HA -0.139 4.199 4.340 -0.003 0.000 0.201 36 Q C 1.645 177.746 176.000 0.169 0.000 0.972 36 Q CA 1.543 57.405 55.803 0.099 0.000 0.847 36 Q CB -0.433 28.338 28.738 0.056 0.000 0.903 36 Q HN 0.875 nan 8.270 nan 0.000 0.433 37 W N -0.171 121.082 121.300 -0.079 0.000 2.355 37 W HA -0.176 4.479 4.660 -0.008 0.000 0.309 37 W C 1.182 177.815 176.519 0.190 0.000 1.206 37 W CA 0.893 58.222 57.345 -0.027 0.000 1.284 37 W CB -0.376 28.933 29.460 -0.252 0.000 1.145 37 W HN 0.146 nan 8.180 nan 0.000 0.502 38 L N 1.529 122.769 121.223 0.028 0.000 2.012 38 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 38 L C 2.594 179.435 176.870 -0.048 0.000 1.073 38 L CA 2.333 57.096 54.840 -0.128 0.000 0.748 38 L CB -1.695 40.392 42.059 0.048 0.000 0.891 38 L HN 0.070 nan 8.230 nan 0.000 0.431 39 K N -1.856 118.575 120.400 0.051 0.000 2.097 39 K HA -0.255 4.063 4.320 -0.003 0.000 0.206 39 K C 2.244 178.883 176.600 0.064 0.000 1.049 39 K CA 1.577 57.897 56.287 0.055 0.000 0.933 39 K CB -0.368 32.178 32.500 0.078 0.000 0.717 39 K HN 0.362 nan 8.250 nan 0.000 0.442 40 W N 1.000 122.259 121.300 -0.069 0.000 2.379 40 W HA -0.141 4.516 4.660 -0.005 0.000 0.307 40 W C 1.903 178.358 176.519 -0.107 0.000 1.200 40 W CA 2.110 59.411 57.345 -0.073 0.000 1.297 40 W CB -0.456 28.982 29.460 -0.037 0.000 1.140 40 W HN 0.116 nan 8.180 nan 0.000 0.507 41 A N 0.265 123.019 122.820 -0.111 0.000 1.940 41 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 41 A C 1.989 179.462 177.584 -0.185 0.000 1.176 41 A CA 2.032 53.919 52.037 -0.249 0.000 0.631 41 A CB -1.181 17.681 19.000 -0.230 0.000 0.814 41 A HN 0.571 nan 8.150 nan 0.000 0.446 42 E N -0.221 119.886 120.200 -0.156 0.000 2.058 42 E HA -0.289 4.059 4.350 -0.003 0.000 0.194 42 E C 1.964 178.467 176.600 -0.161 0.000 0.997 42 E CA 1.651 57.987 56.400 -0.106 0.000 0.801 42 E CB -0.216 29.445 29.700 -0.066 0.000 0.746 42 E HN 0.637 nan 8.360 nan 0.000 0.450 43 N N 0.212 118.770 118.700 -0.238 0.000 2.171 43 N HA -0.181 4.557 4.740 -0.003 0.000 0.184 43 N C 1.706 176.968 175.510 -0.412 0.000 1.021 43 N CA 1.474 54.365 53.050 -0.265 0.000 0.854 43 N CB -0.073 38.283 38.487 -0.218 0.000 0.994 43 N HN 0.105 nan 8.380 nan 0.000 0.426 44 E N -0.877 118.879 120.200 -0.740 0.000 2.150 44 E HA -0.059 4.289 4.350 -0.003 0.000 0.193 44 E C 0.412 176.427 176.600 -0.975 0.000 0.985 44 E CA 1.257 57.020 56.400 -1.061 0.000 0.814 44 E CB -0.187 28.358 29.700 -1.926 0.000 0.752 44 E HN 0.475 nan 8.360 nan 0.000 0.466 45 F N -0.311 119.426 119.950 -0.356 0.000 2.661 45 F HA 0.350 4.879 4.527 0.002 0.000 0.306 45 F C 0.450 176.154 175.800 -0.161 0.000 1.094 45 F CA 0.058 57.920 58.000 -0.230 0.000 1.254 45 F CB 0.270 39.139 39.000 -0.217 0.000 1.040 45 F HN -0.250 nan 8.300 nan 0.000 0.562 46 S N 1.382 117.047 115.700 -0.058 0.000 3.631 46 S HA -0.191 4.277 4.470 -0.003 0.000 0.366 46 S C 0.136 174.723 174.600 -0.022 0.000 0.993 46 S CA 0.099 58.269 58.200 -0.050 0.000 1.167 46 S CB -2.031 61.142 63.200 -0.046 0.000 0.909 46 S HN 0.266 nan 8.310 nan 0.000 0.478 47 L N 0.602 121.815 121.223 -0.015 0.000 2.454 47 L HA 0.483 4.821 4.340 -0.003 0.000 0.256 47 L C 1.312 178.164 176.870 -0.030 0.000 1.136 47 L CA -1.073 53.762 54.840 -0.008 0.000 0.804 47 L CB 0.288 42.352 42.059 0.008 0.000 1.181 47 L HN 0.145 nan 8.230 nan 0.000 0.469 48 R N 0.787 121.264 120.500 -0.039 0.000 2.679 48 R HA 0.165 4.503 4.340 -0.003 0.000 0.268 48 R C -2.260 174.028 176.300 -0.021 0.000 1.044 48 R CA -1.629 54.428 56.100 -0.073 0.000 1.105 48 R CB -0.469 29.723 30.300 -0.180 0.000 0.989 48 R HN 0.266 nan 8.270 nan 0.000 0.447 49 P HA 0.011 nan 4.420 nan 0.000 0.261 49 P C -0.326 176.995 177.300 0.035 0.000 1.183 49 P CA 0.428 63.529 63.100 0.001 0.000 0.761 49 P CB 0.347 32.045 31.700 -0.004 0.000 0.785 50 I N 2.690 123.287 120.570 0.044 0.000 2.331 50 I HA 0.197 4.365 4.170 -0.003 0.000 0.292 50 I C 0.767 176.928 176.117 0.073 0.000 0.998 50 I CA -0.705 60.642 61.300 0.078 0.000 1.267 50 I CB 0.762 38.819 38.000 0.095 0.000 1.386 50 I HN 0.327 nan 8.210 nan 0.000 0.476 51 D N 3.690 124.133 120.400 0.072 0.000 2.443 51 D HA 0.038 4.676 4.640 -0.003 0.000 0.239 51 D C 1.076 177.426 176.300 0.084 0.000 1.136 51 D CA 0.339 54.375 54.000 0.059 0.000 0.879 51 D CB 1.139 41.962 40.800 0.039 0.000 1.195 51 D HN 0.449 nan 8.370 nan 0.000 0.443 52 S N 2.228 117.972 115.700 0.073 0.000 2.442 52 S HA -0.123 4.345 4.470 -0.003 0.000 0.236 52 S C 0.920 175.581 174.600 0.102 0.000 1.007 52 S CA 0.609 58.863 58.200 0.090 0.000 0.965 52 S CB -0.192 63.048 63.200 0.066 0.000 0.773 52 S HN 0.536 nan 8.310 nan 0.000 0.504 53 N N 0.758 119.501 118.700 0.072 0.000 2.276 53 N HA 0.143 4.881 4.740 -0.003 0.000 0.212 53 N C 0.876 176.403 175.510 0.028 0.000 1.127 53 N CA 0.193 53.277 53.050 0.056 0.000 0.834 53 N CB -0.079 38.427 38.487 0.031 0.000 1.014 53 N HN 0.245 nan 8.380 nan 0.000 0.491 54 T N -0.662 113.921 114.554 0.048 0.000 2.857 54 T HA 0.053 4.401 4.350 -0.003 0.000 0.266 54 T C 0.225 174.731 174.700 -0.323 0.000 1.048 54 T CA 0.988 63.030 62.100 -0.097 0.000 1.139 54 T CB -0.098 68.779 68.868 0.015 0.000 0.874 54 T HN 0.168 nan 8.240 nan 0.000 0.455 55 F N 1.662 121.641 119.950 0.048 0.000 2.531 55 F HA 0.348 4.871 4.527 -0.008 0.000 0.333 55 F C 0.040 175.879 175.800 0.066 0.000 1.292 55 F CA -0.928 57.102 58.000 0.050 0.000 1.184 55 F CB 0.500 39.552 39.000 0.088 0.000 1.426 55 F HN -0.050 nan 8.300 nan 0.000 0.559 56 E N 4.777 125.059 120.200 0.137 0.000 1.999 56 E HA 0.266 4.614 4.350 -0.003 0.000 0.296 56 E C -0.047 176.619 176.600 0.110 0.000 1.187 56 E CA -0.069 56.397 56.400 0.110 0.000 1.229 56 E CB 0.162 29.899 29.700 0.060 0.000 1.131 56 E HN 0.581 nan 8.360 nan 0.000 0.478 57 M N -0.541 119.147 119.600 0.147 0.000 2.790 57 M HA 0.352 4.830 4.480 -0.003 0.000 0.272 57 M C -1.386 175.002 176.300 0.147 0.000 1.168 57 M CA -1.343 54.035 55.300 0.130 0.000 0.829 57 M CB 1.326 34.007 32.600 0.134 0.000 1.675 57 M HN -0.020 nan 8.290 nan 0.000 0.505 58 N N 0.841 119.614 118.700 0.121 0.000 2.405 58 N HA 0.508 5.246 4.740 -0.003 0.000 0.269 58 N C 0.872 176.459 175.510 0.129 0.000 1.249 58 N CA 0.127 53.256 53.050 0.133 0.000 0.974 58 N CB 0.043 38.594 38.487 0.107 0.000 1.204 58 N HN 0.887 nan 8.380 nan 0.000 0.565 59 G N -0.431 108.453 108.800 0.139 0.000 2.442 59 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.219 59 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.219 59 G C 1.188 176.049 174.900 -0.066 0.000 1.141 59 G CA 0.611 45.730 45.100 0.031 0.000 0.763 59 G HN 0.627 nan 8.290 nan 0.000 0.554 60 K N 0.434 120.807 120.400 -0.045 0.000 2.103 60 K HA -0.020 4.298 4.320 -0.003 0.000 0.207 60 K C 2.860 179.451 176.600 -0.016 0.000 1.048 60 K CA 1.103 57.355 56.287 -0.058 0.000 0.930 60 K CB -0.166 32.313 32.500 -0.036 0.000 0.716 60 K HN 0.305 nan 8.250 nan 0.000 0.444 61 A N 1.226 124.062 122.820 0.026 0.000 1.970 61 A HA -0.051 4.267 4.320 -0.003 0.000 0.216 61 A C 1.980 179.615 177.584 0.084 0.000 1.170 61 A CA 0.572 52.641 52.037 0.054 0.000 0.645 61 A CB -0.342 18.699 19.000 0.070 0.000 0.816 61 A HN 0.194 nan 8.150 nan 0.000 0.447 62 L N -0.199 121.076 121.223 0.087 0.000 2.083 62 L HA -0.072 4.266 4.340 -0.003 0.000 0.209 62 L C 1.910 178.867 176.870 0.145 0.000 1.083 62 L CA 1.526 56.443 54.840 0.130 0.000 0.752 62 L CB -0.480 41.626 42.059 0.080 0.000 0.899 62 L HN 0.422 nan 8.230 nan 0.000 0.433 63 L N -0.738 120.502 121.223 0.027 0.000 2.610 63 L HA -0.138 4.200 4.340 -0.003 0.000 0.232 63 L C 2.242 179.151 176.870 0.065 0.000 1.149 63 L CA 0.046 54.887 54.840 0.001 0.000 0.872 63 L CB -0.126 41.867 42.059 -0.111 0.000 0.992 63 L HN 0.296 nan 8.230 nan 0.000 0.447 64 L N -0.760 120.523 121.223 0.100 0.000 2.162 64 L HA 0.078 4.416 4.340 -0.003 0.000 0.205 64 L C 0.493 177.439 176.870 0.127 0.000 1.086 64 L CA 0.270 55.166 54.840 0.093 0.000 0.778 64 L CB 0.431 42.525 42.059 0.058 0.000 0.928 64 L HN 0.141 nan 8.230 nan 0.000 0.446 65 L N 0.471 121.806 121.223 0.187 0.000 1.110 65 L HA -0.089 4.249 4.340 -0.003 0.000 0.640 65 L C -0.512 176.605 176.870 0.411 0.000 1.089 65 L CA -0.503 54.518 54.840 0.302 0.000 1.341 65 L CB -0.874 41.404 42.059 0.365 0.000 2.218 65 L HN 0.189 nan 8.230 nan 0.000 1.058 66 T N 0.861 115.572 114.554 0.261 0.000 2.754 66 T HA 0.103 4.451 4.350 -0.003 0.000 0.286 66 T C 1.180 175.904 174.700 0.039 0.000 0.997 66 T CA -0.230 61.948 62.100 0.129 0.000 0.982 66 T CB 2.047 70.936 68.868 0.036 0.000 1.027 66 T HN 0.538 nan 8.240 nan 0.000 0.529 67 K N 0.370 120.491 120.400 -0.466 0.000 2.097 67 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 67 K C 2.066 178.615 176.600 -0.086 0.000 1.049 67 K CA 1.479 57.374 56.287 -0.653 0.000 0.933 67 K CB -0.033 31.939 32.500 -0.881 0.000 0.717 67 K HN 0.578 nan 8.250 nan 0.000 0.442 68 E N 0.508 120.682 120.200 -0.043 0.000 2.085 68 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 68 E C 1.621 178.297 176.600 0.126 0.000 0.994 68 E CA 1.544 57.968 56.400 0.040 0.000 0.801 68 E CB -0.031 29.674 29.700 0.009 0.000 0.743 68 E HN 0.360 nan 8.360 nan 0.000 0.453 69 D N 0.046 120.534 120.400 0.146 0.000 2.117 69 D HA -0.138 4.500 4.640 -0.003 0.000 0.197 69 D C 1.705 178.144 176.300 0.231 0.000 0.987 69 D CA 0.901 54.993 54.000 0.154 0.000 0.829 69 D CB -0.358 40.520 40.800 0.130 0.000 0.961 69 D HN 0.133 nan 8.370 nan 0.000 0.460 70 F N 1.293 121.373 119.950 0.216 0.000 2.102 70 F HA -0.107 4.413 4.527 -0.012 0.000 0.298 70 F C 2.592 178.528 175.800 0.227 0.000 1.105 70 F CA 1.145 59.349 58.000 0.341 0.000 1.239 70 F CB -0.008 39.215 39.000 0.370 0.000 0.991 70 F HN -0.160 nan 8.300 nan 0.000 0.474 71 R N -1.163 119.532 120.500 0.324 0.000 2.081 71 R HA -0.227 4.111 4.340 -0.003 0.000 0.235 71 R C 2.117 178.494 176.300 0.129 0.000 1.131 71 R CA 1.815 58.026 56.100 0.184 0.000 0.960 71 R CB -0.917 29.455 30.300 0.120 0.000 0.856 71 R HN 0.354 nan 8.270 nan 0.000 0.436 72 Y N 1.605 121.919 120.300 0.024 0.000 2.200 72 Y HA -0.165 4.377 4.550 -0.013 0.000 0.290 72 Y C 2.199 178.056 175.900 -0.071 0.000 1.137 72 Y CA 1.528 59.611 58.100 -0.028 0.000 1.163 72 Y CB 0.088 38.528 38.460 -0.033 0.000 0.988 72 Y HN -0.123 nan 8.280 nan 0.000 0.518 73 R N -0.941 119.590 120.500 0.051 0.000 2.119 73 R HA 0.013 4.351 4.340 -0.003 0.000 0.222 73 R C 0.628 176.844 176.300 -0.140 0.000 1.088 73 R CA 1.113 57.114 56.100 -0.165 0.000 0.984 73 R CB -0.032 29.969 30.300 -0.498 0.000 0.884 73 R HN 0.091 nan 8.270 nan 0.000 0.447 74 S N 0.346 116.052 115.700 0.009 0.000 2.395 74 S HA 0.292 4.760 4.470 -0.003 0.000 0.207 74 S C -2.280 172.339 174.600 0.030 0.000 1.454 74 S CA -1.722 56.522 58.200 0.073 0.000 1.211 74 S CB 1.141 64.490 63.200 0.249 0.000 1.093 74 S HN -0.159 nan 8.310 nan 0.000 0.472 75 P HA -0.067 nan 4.420 nan 0.000 0.218 75 P C 0.507 177.695 177.300 -0.187 0.000 1.148 75 P CA 1.353 64.332 63.100 -0.201 0.000 0.822 75 P CB 0.036 31.511 31.700 -0.375 0.000 0.784 76 H N -2.643 116.444 119.070 0.028 0.000 2.465 76 H HA 0.218 4.774 4.556 0.000 0.000 0.289 76 H C 1.143 176.494 175.328 0.038 0.000 1.022 76 H CA 1.049 57.112 56.048 0.025 0.000 1.340 76 H CB 0.295 30.066 29.762 0.015 0.000 1.437 76 H HN 0.007 nan 8.280 nan 0.000 0.539 77 S N -0.881 114.922 115.700 0.172 0.000 2.787 77 S HA 0.116 4.584 4.470 -0.003 0.000 0.255 77 S C 2.020 176.724 174.600 0.173 0.000 1.051 77 S CA 0.214 58.494 58.200 0.133 0.000 1.124 77 S CB 1.017 64.281 63.200 0.107 0.000 1.104 77 S HN 0.558 nan 8.310 nan 0.000 0.623 78 G N 3.616 112.555 108.800 0.232 0.000 2.529 78 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.219 78 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.219 78 G C 1.171 176.272 174.900 0.335 0.000 1.177 78 G CA 1.771 47.103 45.100 0.387 0.000 0.773 78 G HN 0.641 nan 8.290 nan 0.000 0.573 79 D N 1.044 121.552 120.400 0.181 0.000 2.117 79 D HA -0.124 4.514 4.640 -0.003 0.000 0.197 79 D C 2.083 178.435 176.300 0.087 0.000 0.987 79 D CA 1.560 55.625 54.000 0.109 0.000 0.829 79 D CB -0.723 40.113 40.800 0.060 0.000 0.961 79 D HN 0.443 nan 8.370 nan 0.000 0.460 80 E N 0.245 120.471 120.200 0.044 0.000 2.051 80 E HA -0.154 4.193 4.350 -0.003 0.000 0.192 80 E C 1.949 178.513 176.600 -0.061 0.000 0.991 80 E CA 0.717 57.082 56.400 -0.058 0.000 0.799 80 E CB -0.510 29.120 29.700 -0.117 0.000 0.748 80 E HN 0.185 nan 8.360 nan 0.000 0.449 81 L N 0.145 121.395 121.223 0.045 0.000 2.042 81 L HA -0.134 4.204 4.340 -0.003 0.000 0.210 81 L C 2.389 179.339 176.870 0.133 0.000 1.076 81 L CA 1.972 56.892 54.840 0.134 0.000 0.749 81 L CB -1.495 40.756 42.059 0.319 0.000 0.893 81 L HN 0.352 nan 8.230 nan 0.000 0.432 82 Y N 0.502 120.604 120.300 -0.330 0.000 2.145 82 Y HA -0.230 4.333 4.550 0.022 0.000 0.286 82 Y C 2.493 178.236 175.900 -0.262 0.000 1.145 82 Y CA 1.724 59.371 58.100 -0.755 0.000 1.148 82 Y CB 0.127 38.117 38.460 -0.782 0.000 0.981 82 Y HN 0.201 nan 8.280 nan 0.000 0.507 83 E N 0.412 120.599 120.200 -0.022 0.000 2.150 83 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 83 E C 2.349 178.979 176.600 0.050 0.000 0.985 83 E CA 0.897 57.306 56.400 0.015 0.000 0.814 83 E CB -0.518 29.229 29.700 0.078 0.000 0.752 83 E HN 0.565 nan 8.360 nan 0.000 0.466 84 L N 0.464 121.704 121.223 0.028 0.000 2.017 84 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 84 L C 2.434 179.452 176.870 0.245 0.000 1.073 84 L CA 0.915 55.841 54.840 0.143 0.000 0.745 84 L CB -0.180 42.005 42.059 0.210 0.000 0.894 84 L HN 0.165 nan 8.230 nan 0.000 0.432 85 L N -0.185 121.137 121.223 0.166 0.000 2.046 85 L HA -0.245 4.093 4.340 -0.003 0.000 0.208 85 L C 2.625 179.388 176.870 -0.178 0.000 1.077 85 L CA 1.666 56.474 54.840 -0.053 0.000 0.747 85 L CB -0.624 41.296 42.059 -0.232 0.000 0.896 85 L HN 0.305 nan 8.230 nan 0.000 0.432 86 Q N -0.988 118.663 119.800 -0.248 0.000 2.124 86 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 86 Q C 2.256 178.176 176.000 -0.132 0.000 0.977 86 Q CA 1.665 57.322 55.803 -0.243 0.000 0.850 86 Q CB -0.646 27.925 28.738 -0.279 0.000 0.901 86 Q HN 0.694 nan 8.270 nan 0.000 0.429 87 H N -0.122 118.905 119.070 -0.073 0.000 2.395 87 H HA 0.053 4.606 4.556 -0.006 0.000 0.299 87 H C 2.206 177.534 175.328 0.001 0.000 1.070 87 H CA 0.823 56.864 56.048 -0.011 0.000 1.356 87 H CB 0.235 30.022 29.762 0.042 0.000 1.401 87 H HN 0.190 nan 8.280 nan 0.000 0.524 88 I N 0.756 121.399 120.570 0.122 0.000 2.179 88 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 88 I C 2.352 178.434 176.117 -0.057 0.000 1.088 88 I CA 0.941 62.274 61.300 0.055 0.000 1.357 88 I CB -0.179 37.861 38.000 0.066 0.000 1.051 88 I HN 0.133 nan 8.210 nan 0.000 0.409 89 L N 0.220 121.363 121.223 -0.132 0.000 2.083 89 L HA -0.201 4.136 4.340 -0.003 0.000 0.209 89 L C 2.612 179.408 176.870 -0.123 0.000 1.083 89 L CA 1.049 55.787 54.840 -0.169 0.000 0.752 89 L CB -0.597 41.334 42.059 -0.213 0.000 0.899 89 L HN 0.170 nan 8.230 nan 0.000 0.433 90 K N 0.357 120.689 120.400 -0.113 0.000 2.057 90 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 90 K C 1.058 177.620 176.600 -0.064 0.000 1.050 90 K CA 0.954 57.175 56.287 -0.109 0.000 0.935 90 K CB -0.023 32.374 32.500 -0.172 0.000 0.715 90 K HN 0.401 nan 8.250 nan 0.000 0.439 91 Q N 0.000 119.781 119.800 -0.031 0.000 0.000 91 Q HA 0.000 4.338 4.340 -0.003 0.000 0.000 91 Q CA 0.000 55.801 55.803 -0.004 0.000 0.000 91 Q CB 0.000 28.758 28.738 0.032 0.000 0.000 91 Q HN 0.000 nan 8.270 nan 0.000 0.000