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 3npp_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXX RFNPFIHQQD VYVQIDRDGR DATA SEQUENCE HLSPGGTEYT LDGYNASGKK EEVTFFAGKE LRKNAYLKVK AKGKYVETWE DATA SEQUENCE EVKFEDXPDS VQSKLK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.885 174.900 -0.025 0.000 0.946 0 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 31 F N 1.739 121.679 119.950 -0.018 0.000 2.546 31 F HA 0.544 5.071 4.527 0.000 0.000 0.320 31 F C 0.260 176.014 175.800 -0.076 0.000 1.076 31 F CA -0.634 57.343 58.000 -0.038 0.000 0.928 31 F CB 2.093 41.072 39.000 -0.035 0.000 1.189 31 F HN 0.636 nan 8.300 nan 0.000 0.465 32 N N -0.132 118.583 118.700 0.026 0.000 2.927 32 N HA 0.543 5.283 4.740 0.000 0.000 0.248 32 N C -2.895 172.433 175.510 -0.304 0.000 1.443 32 N CA -1.361 51.564 53.050 -0.208 0.000 0.870 32 N CB 0.987 39.322 38.487 -0.254 0.000 1.444 32 N HN 0.176 nan 8.380 nan 0.000 0.519 33 P HA 0.356 nan 4.420 nan 0.000 0.254 33 P C -1.111 176.030 177.300 -0.265 0.000 1.494 33 P CA 0.063 62.926 63.100 -0.394 0.000 0.961 33 P CB -0.320 31.180 31.700 -0.335 0.000 1.493 34 F N 0.553 120.525 119.950 0.037 0.000 2.578 34 F HA 0.319 4.846 4.527 0.000 0.000 0.314 34 F C 0.562 176.384 175.800 0.036 0.000 1.225 34 F CA -1.955 56.063 58.000 0.030 0.000 1.215 34 F CB -0.286 38.725 39.000 0.018 0.000 1.448 34 F HN -0.136 nan 8.300 nan 0.000 0.548 35 I N 0.506 121.180 120.570 0.174 0.000 2.396 35 I HA 0.152 4.322 4.170 0.000 0.000 0.292 35 I C 0.439 176.658 176.117 0.169 0.000 0.999 35 I CA -0.608 60.771 61.300 0.131 0.000 1.310 35 I CB 0.580 38.625 38.000 0.075 0.000 1.404 35 I HN 0.325 nan 8.210 nan 0.000 0.496 36 H N 7.278 126.369 119.070 0.036 0.000 3.015 36 H HA 0.139 4.696 4.556 0.000 0.000 0.268 36 H C -0.379 174.960 175.328 0.019 0.000 1.113 36 H CA -0.311 55.752 56.048 0.026 0.000 1.479 36 H CB 0.428 30.197 29.762 0.011 0.000 1.493 36 H HN 0.604 nan 8.280 nan 0.000 0.486 37 Q N 4.673 124.461 119.800 -0.020 0.000 2.243 37 Q HA 0.204 4.544 4.340 0.000 0.000 0.252 37 Q C -1.105 174.759 176.000 -0.226 0.000 0.909 37 Q CA -0.651 55.087 55.803 -0.108 0.000 0.922 37 Q CB 1.084 29.815 28.738 -0.013 0.000 1.215 37 Q HN 0.797 nan 8.270 nan 0.000 0.427 38 Q N 2.063 121.723 119.800 -0.234 0.000 2.435 38 Q HA 0.391 4.731 4.340 0.000 0.000 0.282 38 Q C -1.592 174.328 176.000 -0.134 0.000 1.020 38 Q CA -1.049 54.646 55.803 -0.179 0.000 0.820 38 Q CB 1.356 29.944 28.738 -0.251 0.000 1.436 38 Q HN 0.424 nan 8.270 nan 0.000 0.395 39 D N 1.474 121.810 120.400 -0.107 0.000 2.277 39 D HA 0.379 5.019 4.640 0.000 0.000 0.249 39 D C -0.744 175.415 176.300 -0.235 0.000 1.134 39 D CA -0.141 53.732 54.000 -0.212 0.000 0.863 39 D CB 1.927 42.597 40.800 -0.217 0.000 1.143 39 D HN 0.297 nan 8.370 nan 0.000 0.458 40 V N 3.654 123.387 119.914 -0.302 0.000 2.409 40 V HA 0.232 4.352 4.120 0.000 0.000 0.291 40 V C -0.690 175.222 176.094 -0.302 0.000 1.020 40 V CA -0.803 61.385 62.300 -0.187 0.000 0.848 40 V CB 0.781 32.543 31.823 -0.103 0.000 0.990 40 V HN 0.363 nan 8.190 nan 0.000 0.430 41 Y N 4.031 124.357 120.300 0.044 0.000 2.320 41 Y HA 0.647 5.198 4.550 0.000 0.000 0.334 41 Y C 0.315 176.278 175.900 0.105 0.000 1.055 41 Y CA -0.638 57.504 58.100 0.070 0.000 1.143 41 Y CB 1.877 40.378 38.460 0.069 0.000 1.193 41 Y HN 0.550 nan 8.280 nan 0.000 0.477 42 V N 0.755 120.801 119.914 0.220 0.000 3.040 42 V HA 0.610 4.731 4.120 0.000 0.000 0.312 42 V C -1.002 175.238 176.094 0.242 0.000 1.115 42 V CA -1.152 61.259 62.300 0.186 0.000 0.998 42 V CB 1.942 33.810 31.823 0.076 0.000 1.042 42 V HN 0.759 nan 8.190 nan 0.000 0.433 43 Q N 1.453 121.369 119.800 0.193 0.000 2.309 43 Q HA 0.523 4.864 4.340 0.000 0.000 0.264 43 Q C -0.826 175.147 176.000 -0.044 0.000 1.008 43 Q CA -1.033 54.795 55.803 0.041 0.000 0.853 43 Q CB 1.930 30.682 28.738 0.023 0.000 1.314 43 Q HN 0.795 nan 8.270 nan 0.000 0.448 44 I N 4.942 125.430 120.570 -0.137 0.000 2.382 44 I HA -0.015 4.156 4.170 0.000 0.000 0.297 44 I C 0.206 176.282 176.117 -0.069 0.000 1.172 44 I CA 0.485 61.706 61.300 -0.131 0.000 1.825 44 I CB -1.081 36.801 38.000 -0.196 0.000 1.509 44 I HN 0.660 nan 8.210 nan 0.000 0.842 45 D N 3.262 123.649 120.400 -0.022 0.000 2.398 45 D HA 0.045 4.685 4.640 0.000 0.000 0.210 45 D C 0.650 176.963 176.300 0.023 0.000 1.094 45 D CA -0.017 53.983 54.000 -0.001 0.000 0.839 45 D CB 0.546 41.357 40.800 0.018 0.000 0.963 45 D HN 0.282 nan 8.370 nan 0.000 0.506 46 R N 0.664 121.190 120.500 0.043 0.000 2.711 46 R HA 0.343 4.684 4.340 0.000 0.000 0.284 46 R C -0.770 175.587 176.300 0.096 0.000 0.968 46 R CA -0.818 55.312 56.100 0.051 0.000 0.924 46 R CB 1.499 31.822 30.300 0.040 0.000 1.162 46 R HN -0.020 nan 8.270 nan 0.000 0.465 47 D N 0.705 121.138 120.400 0.056 0.000 2.362 47 D HA 0.141 4.781 4.640 0.000 0.000 0.242 47 D C 0.605 176.869 176.300 -0.058 0.000 1.132 47 D CA 0.252 54.283 54.000 0.051 0.000 0.907 47 D CB 1.107 41.913 40.800 0.009 0.000 1.195 47 D HN 0.599 nan 8.370 nan 0.000 0.429 48 G N 0.167 108.817 108.800 -0.250 0.000 2.582 48 G HA2 0.361 4.321 3.960 0.000 0.000 0.283 48 G HA3 0.361 4.321 3.960 0.000 0.000 0.283 48 G C -0.318 174.387 174.900 -0.325 0.000 1.270 48 G CA -0.507 44.198 45.100 -0.658 0.000 0.998 48 G HN 0.368 nan 8.290 nan 0.000 0.499 49 R N -0.899 119.414 120.500 -0.313 0.000 2.343 49 R HA 0.308 4.648 4.340 0.000 0.000 0.320 49 R C -0.787 175.446 176.300 -0.112 0.000 0.956 49 R CA -0.714 55.297 56.100 -0.147 0.000 0.836 49 R CB 0.644 30.873 30.300 -0.118 0.000 1.151 49 R HN 0.731 nan 8.270 nan 0.000 0.450 50 H N 4.164 123.166 119.070 -0.113 0.000 2.848 50 H HA 0.212 4.768 4.556 0.000 0.000 0.317 50 H C -0.869 174.421 175.328 -0.064 0.000 1.046 50 H CA 0.389 56.386 56.048 -0.084 0.000 1.470 50 H CB 0.452 30.178 29.762 -0.060 0.000 1.483 50 H HN 0.389 nan 8.280 nan 0.000 0.548 51 L N 4.342 125.232 121.223 -0.554 0.000 2.333 51 L HA 0.284 4.624 4.340 0.000 0.000 0.280 51 L C 0.110 176.679 176.870 -0.502 0.000 1.004 51 L CA -0.780 53.837 54.840 -0.371 0.000 0.820 51 L CB 1.826 43.724 42.059 -0.269 0.000 1.247 51 L HN 0.532 nan 8.230 nan 0.000 0.416 52 S N 3.700 119.272 115.700 -0.212 0.000 2.562 52 S HA 0.604 5.074 4.470 0.000 0.000 0.275 52 S C -2.119 172.418 174.600 -0.105 0.000 1.281 52 S CA -0.961 57.190 58.200 -0.083 0.000 1.045 52 S CB 0.669 63.900 63.200 0.051 0.000 0.962 52 S HN 0.452 nan 8.310 nan 0.000 0.503 53 P HA 0.429 nan 4.420 nan 0.000 0.297 53 P C 0.465 177.742 177.300 -0.039 0.000 1.319 53 P CA -0.232 62.856 63.100 -0.020 0.000 0.810 53 P CB 0.794 32.488 31.700 -0.010 0.000 0.947 54 G N 2.029 110.852 108.800 0.039 0.000 2.203 54 G HA2 -0.124 3.836 3.960 0.000 0.000 0.263 54 G HA3 -0.124 3.836 3.960 0.000 0.000 0.263 54 G C 0.455 175.337 174.900 -0.030 0.000 1.012 54 G CA 0.052 45.193 45.100 0.068 0.000 0.749 54 G HN 0.956 nan 8.290 nan 0.000 0.512 55 G N -1.600 107.050 108.800 -0.250 0.000 2.441 55 G HA2 0.740 4.700 3.960 0.000 0.000 0.334 55 G HA3 0.740 4.700 3.960 0.000 0.000 0.334 55 G C -0.554 174.169 174.900 -0.295 0.000 1.161 55 G CA 0.224 45.187 45.100 -0.228 0.000 0.935 55 G HN 0.657 nan 8.290 nan 0.000 0.488 56 T N 0.516 115.009 114.554 -0.101 0.000 2.928 56 T HA 0.323 4.673 4.350 0.000 0.000 0.296 56 T C -0.732 173.890 174.700 -0.130 0.000 1.000 56 T CA -0.556 61.444 62.100 -0.166 0.000 0.989 56 T CB 2.014 70.789 68.868 -0.154 0.000 1.005 56 T HN 0.564 nan 8.240 nan 0.000 0.442 57 E N 2.713 122.799 120.200 -0.191 0.000 2.167 57 E HA 0.301 4.651 4.350 0.000 0.000 0.284 57 E C -1.243 175.016 176.600 -0.568 0.000 1.016 57 E CA -0.498 55.787 56.400 -0.191 0.000 0.817 57 E CB 0.625 30.302 29.700 -0.040 0.000 1.080 57 E HN 0.575 nan 8.360 nan 0.000 0.397 58 Y N 2.160 122.141 120.300 -0.533 0.000 2.335 58 Y HA 0.254 4.804 4.550 0.000 0.000 0.338 58 Y C 0.046 175.629 175.900 -0.528 0.000 0.977 58 Y CA -0.617 57.117 58.100 -0.609 0.000 1.114 58 Y CB 2.223 40.069 38.460 -1.023 0.000 1.182 58 Y HN 0.295 nan 8.280 nan 0.000 0.463 59 T N 5.907 120.365 114.554 -0.158 0.000 2.809 59 T HA 0.589 4.939 4.350 0.000 0.000 0.296 59 T C -0.601 174.080 174.700 -0.031 0.000 1.015 59 T CA -0.540 61.503 62.100 -0.095 0.000 0.954 59 T CB 0.054 68.872 68.868 -0.083 0.000 0.950 59 T HN 0.376 nan 8.240 nan 0.000 0.450 60 L N 2.556 123.782 121.223 0.004 0.000 2.370 60 L HA 0.578 4.919 4.340 0.000 0.000 0.266 60 L C -0.577 176.291 176.870 -0.003 0.000 1.002 60 L CA -1.192 53.661 54.840 0.022 0.000 0.818 60 L CB 2.100 44.194 42.059 0.059 0.000 1.325 60 L HN 0.425 nan 8.230 nan 0.000 0.418 61 D N 1.944 122.329 120.400 -0.025 0.000 2.317 61 D HA 0.488 5.128 4.640 0.000 0.000 0.234 61 D C 0.076 176.282 176.300 -0.157 0.000 1.112 61 D CA 0.127 54.069 54.000 -0.098 0.000 0.840 61 D CB 2.143 42.889 40.800 -0.090 0.000 1.078 61 D HN 0.692 nan 8.370 nan 0.000 0.486 62 G N 0.997 109.651 108.800 -0.244 0.000 3.209 62 G HA2 0.643 4.603 3.960 0.000 0.000 0.236 62 G HA3 0.643 4.603 3.960 0.000 0.000 0.236 62 G C -1.479 173.056 174.900 -0.609 0.000 1.329 62 G CA -0.493 44.467 45.100 -0.232 0.000 1.015 62 G HN 0.359 nan 8.290 nan 0.000 0.571 63 Y N -0.096 120.272 120.300 0.113 0.000 2.479 63 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 63 Y C 0.121 176.116 175.900 0.158 0.000 1.055 63 Y CA -1.217 56.948 58.100 0.108 0.000 1.023 63 Y CB 2.048 40.561 38.460 0.089 0.000 1.287 63 Y HN 0.727 nan 8.280 nan 0.000 0.447 64 N N 0.872 119.723 118.700 0.252 0.000 2.379 64 N HA 0.332 5.073 4.740 0.000 0.000 0.260 64 N C 0.991 176.647 175.510 0.243 0.000 1.254 64 N CA 0.053 53.236 53.050 0.221 0.000 0.958 64 N CB 0.597 39.154 38.487 0.118 0.000 1.208 64 N HN 0.740 nan 8.380 nan 0.000 0.532 65 A N -0.024 122.930 122.820 0.223 0.000 1.986 65 A HA -0.188 4.132 4.320 0.000 0.000 0.220 65 A C 1.798 179.418 177.584 0.061 0.000 1.171 65 A CA 2.318 54.438 52.037 0.138 0.000 0.640 65 A CB -1.247 17.830 19.000 0.128 0.000 0.811 65 A HN 0.888 nan 8.150 nan 0.000 0.451 66 S N -1.920 113.826 115.700 0.077 0.000 2.660 66 S HA 0.414 4.885 4.470 0.000 0.000 0.227 66 S C 1.221 175.857 174.600 0.061 0.000 0.948 66 S CA 0.911 59.142 58.200 0.051 0.000 0.948 66 S CB -0.455 62.777 63.200 0.053 0.000 0.779 66 S HN 1.961 nan 8.310 nan 0.000 0.487 67 G N 0.638 109.494 108.800 0.093 0.000 2.148 67 G HA2 -0.290 3.671 3.960 0.000 0.000 0.254 67 G HA3 -0.290 3.671 3.960 0.000 0.000 0.254 67 G C 0.023 175.067 174.900 0.240 0.000 0.981 67 G CA 0.319 45.488 45.100 0.116 0.000 0.670 67 G HN 0.843 nan 8.290 nan 0.000 0.528 68 K N 0.378 120.900 120.400 0.204 0.000 2.326 68 K HA 0.475 4.796 4.320 0.000 0.000 0.275 68 K C 0.876 177.585 176.600 0.182 0.000 1.018 68 K CA -0.104 56.287 56.287 0.173 0.000 0.962 68 K CB 0.420 32.985 32.500 0.108 0.000 0.953 68 K HN 0.472 nan 8.250 nan 0.000 0.475 69 K N 3.060 123.523 120.400 0.105 0.000 2.401 69 K HA 0.126 4.446 4.320 0.000 0.000 0.278 69 K C -0.090 176.441 176.600 -0.116 0.000 1.018 69 K CA 0.058 56.276 56.287 -0.114 0.000 0.981 69 K CB 0.437 32.898 32.500 -0.064 0.000 0.933 69 K HN 0.571 nan 8.250 nan 0.000 0.477 70 E N 2.183 122.258 120.200 -0.208 0.000 2.317 70 E HA 0.182 4.532 4.350 0.000 0.000 0.270 70 E C -1.156 175.368 176.600 -0.127 0.000 0.885 70 E CA -0.684 55.645 56.400 -0.118 0.000 0.760 70 E CB 2.186 31.839 29.700 -0.078 0.000 1.227 70 E HN 0.519 nan 8.360 nan 0.000 0.434 71 E N 1.518 121.677 120.200 -0.070 0.000 2.158 71 E HA 0.414 4.764 4.350 0.000 0.000 0.271 71 E C -0.981 175.609 176.600 -0.015 0.000 0.911 71 E CA -0.791 55.581 56.400 -0.047 0.000 0.767 71 E CB 1.601 31.279 29.700 -0.036 0.000 1.120 71 E HN 0.330 nan 8.360 nan 0.000 0.405 72 V N 1.506 121.428 119.914 0.014 0.000 2.555 72 V HA 0.664 4.784 4.120 0.000 0.000 0.302 72 V C -0.532 175.618 176.094 0.092 0.000 1.038 72 V CA -0.411 61.930 62.300 0.068 0.000 0.887 72 V CB 1.758 33.636 31.823 0.092 0.000 0.991 72 V HN 0.580 nan 8.190 nan 0.000 0.434 73 T N 7.077 121.669 114.554 0.064 0.000 2.792 73 T HA 0.847 5.198 4.350 0.000 0.000 0.280 73 T C -0.776 173.916 174.700 -0.013 0.000 0.990 73 T CA -0.090 61.974 62.100 -0.059 0.000 0.960 73 T CB 0.876 69.666 68.868 -0.130 0.000 0.939 73 T HN 1.039 nan 8.240 nan 0.000 0.439 74 F N 0.786 120.589 119.950 -0.245 0.000 2.711 74 F HA 0.860 5.388 4.527 0.001 0.000 0.313 74 F C -2.140 173.512 175.800 -0.246 0.000 1.141 74 F CA -2.039 55.801 58.000 -0.267 0.000 0.941 74 F CB 0.872 39.831 39.000 -0.069 0.000 1.349 74 F HN 0.291 nan 8.300 nan 0.000 0.464 75 F N 1.570 121.685 119.950 0.275 0.000 2.450 75 F HA 0.858 5.385 4.527 0.000 0.000 0.332 75 F C 0.339 176.371 175.800 0.388 0.000 1.093 75 F CA -0.963 57.141 58.000 0.173 0.000 1.003 75 F CB 1.740 40.813 39.000 0.122 0.000 1.151 75 F HN 0.900 nan 8.300 nan 0.000 0.474 76 A N 0.725 123.851 122.820 0.511 0.000 2.386 76 A HA 0.703 5.023 4.320 0.000 0.000 0.308 76 A C 0.612 178.384 177.584 0.313 0.000 1.128 76 A CA -0.163 52.182 52.037 0.513 0.000 0.789 76 A CB 1.191 20.515 19.000 0.540 0.000 1.325 76 A HN 0.918 nan 8.150 nan 0.000 0.437 77 G N -0.678 108.290 108.800 0.280 0.000 3.159 77 G HA2 0.375 4.335 3.960 0.000 0.000 0.232 77 G HA3 0.375 4.335 3.960 0.000 0.000 0.232 77 G C 0.308 175.305 174.900 0.162 0.000 1.116 77 G CA 0.207 45.407 45.100 0.168 0.000 0.767 77 G HN 0.612 nan 8.290 nan 0.000 0.547 78 K N 0.753 121.279 120.400 0.209 0.000 2.523 78 K HA 0.252 4.572 4.320 0.000 0.000 0.257 78 K C -0.779 175.956 176.600 0.225 0.000 0.932 78 K CA -0.642 55.755 56.287 0.184 0.000 0.812 78 K CB 1.970 34.566 32.500 0.161 0.000 1.326 78 K HN 0.035 nan 8.250 nan 0.000 0.433 79 E N 3.110 123.430 120.200 0.199 0.000 2.529 79 E HA -0.044 4.306 4.350 0.000 0.000 0.259 79 E C -0.281 176.443 176.600 0.207 0.000 0.966 79 E CA 0.318 56.860 56.400 0.237 0.000 0.937 79 E CB 0.458 30.258 29.700 0.167 0.000 0.923 79 E HN 0.316 nan 8.360 nan 0.000 0.468 80 L N 2.346 123.696 121.223 0.212 0.000 2.436 80 L HA 0.270 4.610 4.340 0.000 0.000 0.265 80 L C 1.100 177.993 176.870 0.039 0.000 1.168 80 L CA -0.303 54.569 54.840 0.052 0.000 0.815 80 L CB 0.330 42.277 42.059 -0.187 0.000 1.109 80 L HN 0.560 nan 8.230 nan 0.000 0.462 81 R N 1.912 122.424 120.500 0.019 0.000 2.489 81 R HA 0.134 4.475 4.340 0.000 0.000 0.287 81 R C -0.130 176.154 176.300 -0.026 0.000 1.053 81 R CA -0.514 55.592 56.100 0.011 0.000 1.036 81 R CB -0.215 30.095 30.300 0.016 0.000 0.966 81 R HN 0.509 nan 8.270 nan 0.000 0.432 82 K N 2.183 122.573 120.400 -0.016 0.000 2.448 82 K HA 0.021 4.341 4.320 0.000 0.000 0.278 82 K C 0.024 176.575 176.600 -0.083 0.000 1.009 82 K CA 0.953 57.219 56.287 -0.035 0.000 0.995 82 K CB 0.372 32.865 32.500 -0.013 0.000 0.917 82 K HN 0.890 nan 8.250 nan 0.000 0.481 83 N N 0.000 118.621 118.700 -0.131 0.000 2.863 83 N HA -0.236 4.504 4.740 0.000 0.000 0.245 83 N C -0.773 174.500 175.510 -0.396 0.000 1.001 83 N CA 1.250 54.155 53.050 -0.242 0.000 0.901 83 N CB -1.829 36.552 38.487 -0.176 0.000 1.124 83 N HN 0.645 nan 8.380 nan 0.000 0.582 84 A N -0.251 122.416 122.820 -0.256 0.000 2.466 84 A HA 0.415 4.735 4.320 0.000 0.000 0.238 84 A C -0.116 177.295 177.584 -0.288 0.000 1.074 84 A CA 0.235 52.150 52.037 -0.203 0.000 0.774 84 A CB 0.140 19.101 19.000 -0.066 0.000 1.015 84 A HN 0.202 nan 8.150 nan 0.000 0.498 85 Y N 0.021 120.365 120.300 0.073 0.000 2.360 85 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 85 Y C 0.101 176.048 175.900 0.079 0.000 1.039 85 Y CA -0.422 57.736 58.100 0.097 0.000 1.109 85 Y CB 1.530 40.082 38.460 0.152 0.000 1.201 85 Y HN 0.462 nan 8.280 nan 0.000 0.458 86 L N 3.098 124.445 121.223 0.206 0.000 2.365 86 L HA 0.534 4.874 4.340 0.000 0.000 0.273 86 L C -0.523 176.394 176.870 0.077 0.000 1.000 86 L CA -1.139 53.760 54.840 0.098 0.000 0.819 86 L CB 2.186 44.185 42.059 -0.099 0.000 1.284 86 L HN 0.491 nan 8.230 nan 0.000 0.418 87 K N 2.369 122.780 120.400 0.019 0.000 2.253 87 K HA 0.499 4.819 4.320 0.000 0.000 0.277 87 K C -1.201 175.292 176.600 -0.177 0.000 1.053 87 K CA -0.456 55.687 56.287 -0.240 0.000 0.892 87 K CB 1.165 33.562 32.500 -0.171 0.000 1.102 87 K HN 0.377 nan 8.250 nan 0.000 0.469 88 V N 5.025 124.789 119.914 -0.249 0.000 2.394 88 V HA 0.227 4.348 4.120 0.000 0.000 0.282 88 V C -0.051 175.947 176.094 -0.161 0.000 1.031 88 V CA -0.800 61.404 62.300 -0.159 0.000 0.881 88 V CB 1.265 32.973 31.823 -0.192 0.000 0.982 88 V HN 0.703 nan 8.190 nan 0.000 0.451 89 K N 3.751 124.091 120.400 -0.099 0.000 2.285 89 K HA 0.646 4.966 4.320 0.000 0.000 0.286 89 K C -0.152 176.413 176.600 -0.058 0.000 1.072 89 K CA -0.259 55.974 56.287 -0.089 0.000 0.913 89 K CB 0.843 33.304 32.500 -0.065 0.000 1.067 89 K HN 0.863 nan 8.250 nan 0.000 0.479 90 A N 4.424 127.199 122.820 -0.075 0.000 2.305 90 A HA 0.402 4.723 4.320 0.000 0.000 0.322 90 A C -0.946 176.603 177.584 -0.058 0.000 1.187 90 A CA -0.677 51.329 52.037 -0.052 0.000 0.825 90 A CB 0.864 19.816 19.000 -0.079 0.000 1.164 90 A HN 0.681 nan 8.150 nan 0.000 0.498 91 K N 2.194 122.592 120.400 -0.002 0.000 2.559 91 K HA 0.543 4.863 4.320 0.000 0.000 0.249 91 K C 0.690 177.287 176.600 -0.005 0.000 0.958 91 K CA 0.766 57.057 56.287 0.007 0.000 0.901 91 K CB 0.783 33.319 32.500 0.059 0.000 1.124 91 K HN 1.818 nan 8.250 nan 0.000 0.437 92 G N 3.969 112.744 108.800 -0.042 0.000 2.583 92 G HA2 -0.439 3.521 3.960 0.000 0.000 0.292 92 G HA3 -0.439 3.521 3.960 0.000 0.000 0.292 92 G C 0.380 175.217 174.900 -0.105 0.000 1.203 92 G CA 0.569 45.625 45.100 -0.074 0.000 0.987 92 G HN 0.699 nan 8.290 nan 0.000 0.554 93 K N -0.069 120.206 120.400 -0.210 0.000 2.487 93 K HA 0.324 4.644 4.320 0.000 0.000 0.192 93 K C -0.060 176.507 176.600 -0.056 0.000 1.027 93 K CA 0.383 56.571 56.287 -0.166 0.000 1.054 93 K CB 0.177 32.554 32.500 -0.205 0.000 0.824 93 K HN 0.383 nan 8.250 nan 0.000 0.510 94 Y N 0.955 121.255 120.300 -0.000 0.000 2.361 94 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 94 Y C 0.181 176.081 175.900 -0.001 0.000 1.101 94 Y CA -2.301 55.803 58.100 0.007 0.000 1.137 94 Y CB 1.495 39.965 38.460 0.017 0.000 1.207 94 Y HN -0.300 nan 8.280 nan 0.000 0.463 95 V N 3.786 123.811 119.914 0.185 0.000 2.470 95 V HA 0.036 4.157 4.120 0.000 0.000 0.276 95 V C 0.902 177.051 176.094 0.093 0.000 1.040 95 V CA 0.072 62.435 62.300 0.106 0.000 1.008 95 V CB 1.067 32.956 31.823 0.109 0.000 0.990 95 V HN 0.957 nan 8.190 nan 0.000 0.477 96 E N 3.789 124.024 120.200 0.059 0.000 2.110 96 E HA 0.080 4.431 4.350 0.000 0.000 0.193 96 E C 0.843 177.440 176.600 -0.006 0.000 0.950 96 E CA 0.841 57.259 56.400 0.029 0.000 0.840 96 E CB 0.616 30.328 29.700 0.021 0.000 0.809 96 E HN 0.703 nan 8.360 nan 0.000 0.465 97 T N -1.013 113.527 114.554 -0.024 0.000 2.739 97 T HA 0.462 4.813 4.350 0.000 0.000 0.303 97 T C -2.135 172.537 174.700 -0.046 0.000 1.389 97 T CA -0.646 61.390 62.100 -0.106 0.000 1.001 97 T CB 0.917 69.688 68.868 -0.162 0.000 1.436 97 T HN 0.374 nan 8.240 nan 0.000 0.500 98 W N 1.489 122.676 121.300 -0.189 0.000 3.075 98 W HA 0.789 5.449 4.660 0.001 0.000 0.334 98 W C -1.480 174.946 176.519 -0.154 0.000 1.243 98 W CA -0.992 56.211 57.345 -0.238 0.000 1.170 98 W CB 0.639 29.839 29.460 -0.433 0.000 1.452 98 W HN 0.955 nan 8.180 nan 0.000 0.572 99 E N -0.128 120.209 120.200 0.228 0.000 2.392 99 E HA 0.327 4.678 4.350 0.000 0.000 0.279 99 E C -1.429 175.319 176.600 0.246 0.000 0.964 99 E CA -0.984 55.521 56.400 0.174 0.000 0.777 99 E CB 2.926 32.641 29.700 0.025 0.000 1.249 99 E HN 0.426 nan 8.360 nan 0.000 0.449 100 E N 1.199 121.539 120.200 0.234 0.000 2.373 100 E HA 0.285 4.635 4.350 0.000 0.000 0.267 100 E C -0.563 176.133 176.600 0.159 0.000 1.032 100 E CA -0.539 55.977 56.400 0.192 0.000 0.889 100 E CB 1.174 30.978 29.700 0.172 0.000 0.984 100 E HN 0.426 nan 8.360 nan 0.000 0.425 101 V N 0.483 120.511 119.914 0.189 0.000 3.007 101 V HA 0.515 4.635 4.120 0.000 0.000 0.311 101 V C -0.614 175.599 176.094 0.199 0.000 1.120 101 V CA -1.231 61.172 62.300 0.171 0.000 0.980 101 V CB 1.746 33.680 31.823 0.185 0.000 1.033 101 V HN 0.563 nan 8.190 nan 0.000 0.429 102 K N 1.315 121.800 120.400 0.142 0.000 2.237 102 K HA 0.303 4.623 4.320 0.000 0.000 0.270 102 K C 0.497 177.140 176.600 0.071 0.000 1.015 102 K CA -0.198 56.182 56.287 0.154 0.000 0.949 102 K CB 1.064 33.631 32.500 0.112 0.000 0.976 102 K HN 0.780 nan 8.250 nan 0.000 0.472 103 F N 3.070 122.962 119.950 -0.097 0.000 2.091 103 F HA -0.273 4.254 4.527 0.001 0.000 0.299 103 F C 2.154 177.815 175.800 -0.232 0.000 1.103 103 F CA 2.162 59.944 58.000 -0.364 0.000 1.228 103 F CB -0.003 38.815 39.000 -0.304 0.000 0.984 103 F HN 0.731 nan 8.300 nan 0.000 0.477 104 E N -0.554 119.636 120.200 -0.017 0.000 2.265 104 E HA -0.135 4.215 4.350 0.000 0.000 0.196 104 E C 0.281 176.787 176.600 -0.156 0.000 0.996 104 E CA 0.932 57.281 56.400 -0.086 0.000 0.832 104 E CB -0.551 29.172 29.700 0.038 0.000 0.756 104 E HN 0.364 nan 8.360 nan 0.000 0.491 108 D N -0.394 119.868 120.400 -0.229 0.000 2.126 108 D HA -0.161 4.480 4.640 0.000 0.000 0.190 108 D C 1.597 177.780 176.300 -0.194 0.000 1.001 108 D CA 2.125 56.008 54.000 -0.195 0.000 0.841 108 D CB -0.135 40.591 40.800 -0.123 0.000 0.949 108 D HN 0.290 nan 8.370 nan 0.000 0.446 109 S N -0.767 114.834 115.700 -0.164 0.000 2.400 109 S HA -0.119 4.352 4.470 0.000 0.000 0.232 109 S C 2.135 176.615 174.600 -0.200 0.000 1.025 109 S CA 0.517 58.629 58.200 -0.147 0.000 0.993 109 S CB -0.118 63.026 63.200 -0.093 0.000 0.808 109 S HN 0.096 nan 8.310 nan 0.000 0.478 110 V N 1.617 121.381 119.914 -0.251 0.000 2.323 110 V HA -0.170 3.950 4.120 0.000 0.000 0.244 110 V C 2.386 178.297 176.094 -0.305 0.000 1.041 110 V CA 1.463 63.600 62.300 -0.272 0.000 1.025 110 V CB -0.745 30.831 31.823 -0.412 0.000 0.656 110 V HN 0.456 nan 8.190 nan 0.000 0.451 111 Q N -0.229 119.314 119.800 -0.427 0.000 2.152 111 Q HA -0.238 4.103 4.340 0.000 0.000 0.206 111 Q C 2.530 178.477 176.000 -0.089 0.000 0.985 111 Q CA 2.017 57.546 55.803 -0.456 0.000 0.863 111 Q CB -0.356 27.991 28.738 -0.653 0.000 0.904 111 Q HN 0.592 nan 8.270 nan 0.000 0.422 112 S N 0.244 115.866 115.700 -0.129 0.000 2.348 112 S HA -0.170 4.300 4.470 0.000 0.000 0.221 112 S C 1.718 176.250 174.600 -0.113 0.000 1.033 112 S CA 1.471 59.619 58.200 -0.086 0.000 1.010 112 S CB 0.079 63.213 63.200 -0.109 0.000 0.891 112 S HN 0.142 nan 8.310 nan 0.000 0.442 113 K N 0.735 120.987 120.400 -0.246 0.000 2.103 113 K HA 0.221 4.541 4.320 0.000 0.000 0.204 113 K C 1.677 178.183 176.600 -0.157 0.000 1.052 113 K CA 0.853 56.906 56.287 -0.390 0.000 0.945 113 K CB -0.159 31.665 32.500 -1.128 0.000 0.722 113 K HN 0.344 nan 8.250 nan 0.000 0.443 114 L N 1.224 122.437 121.223 -0.017 0.000 2.607 114 L HA 0.101 4.441 4.340 0.000 0.000 0.228 114 L C 0.644 177.697 176.870 0.305 0.000 1.123 114 L CA -0.312 54.654 54.840 0.210 0.000 0.890 114 L CB -0.227 42.013 42.059 0.303 0.000 1.103 114 L HN 0.143 nan 8.230 nan 0.000 0.468 115 K N 0.000 120.555 120.400 0.258 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.406 56.287 0.197 0.000 0.838 115 K CB 0.000 32.584 32.500 0.141 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543