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 2h2y_1_D DATA FIRST_RESID 22 DATA SEQUENCE NYRIQKELNN FLKNPPINCT IDVHPSNIRI WIVQYVGLEN TIYANEVYKI DATA SEQUENCE KIIFPDNYPL KPPIVYFLQK PPKHTHVYSN GDICLSVLGD DYNPSLSISG DATA SEQUENCE LILSIISMLS SA 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.554 175.510 0.074 0.000 1.280 22 N CA 0.000 53.091 53.050 0.068 0.000 0.885 22 N CB 0.000 38.519 38.487 0.053 0.000 1.341 23 Y N 1.003 121.309 120.300 0.011 0.000 2.286 23 Y HA 0.205 4.756 4.550 0.001 0.000 0.293 23 Y C 2.324 178.236 175.900 0.021 0.000 1.124 23 Y CA 1.592 59.699 58.100 0.011 0.000 1.178 23 Y CB -0.007 38.460 38.460 0.011 0.000 1.010 23 Y HN 0.029 nan 8.280 nan 0.000 0.536 24 R N 1.234 121.710 120.500 -0.039 0.000 2.103 24 R HA -0.221 4.120 4.340 0.001 0.000 0.234 24 R C 2.092 178.325 176.300 -0.112 0.000 1.132 24 R CA 2.728 58.785 56.100 -0.072 0.000 0.925 24 R CB -1.084 29.254 30.300 0.064 0.000 0.842 24 R HN 0.548 nan 8.270 nan 0.000 0.430 25 I N 0.337 120.845 120.570 -0.104 0.000 2.145 25 I HA -0.369 3.802 4.170 0.001 0.000 0.244 25 I C 2.523 178.553 176.117 -0.144 0.000 1.075 25 I CA 1.824 62.935 61.300 -0.316 0.000 1.332 25 I CB -0.514 37.122 38.000 -0.605 0.000 1.033 25 I HN 0.366 nan 8.210 nan 0.000 0.410 26 Q N 1.378 121.078 119.800 -0.167 0.000 2.077 26 Q HA -0.271 4.069 4.340 0.001 0.000 0.206 26 Q C 2.102 178.010 176.000 -0.153 0.000 0.989 26 Q CA 2.080 57.797 55.803 -0.144 0.000 0.853 26 Q CB -0.228 28.410 28.738 -0.167 0.000 0.907 26 Q HN 0.371 nan 8.270 nan 0.000 0.418 27 K N -0.428 119.802 120.400 -0.282 0.000 2.026 27 K HA -0.177 4.144 4.320 0.001 0.000 0.208 27 K C 1.934 178.534 176.600 0.001 0.000 1.048 27 K CA 1.508 57.675 56.287 -0.201 0.000 0.929 27 K CB -0.061 32.250 32.500 -0.315 0.000 0.713 27 K HN 0.126 nan 8.250 nan 0.000 0.439 28 E N 0.782 121.035 120.200 0.087 0.000 2.085 28 E HA -0.213 4.138 4.350 0.001 0.000 0.194 28 E C 1.994 178.856 176.600 0.436 0.000 0.994 28 E CA 1.004 57.582 56.400 0.296 0.000 0.801 28 E CB -0.328 29.585 29.700 0.355 0.000 0.743 28 E HN 0.268 nan 8.360 nan 0.000 0.453 29 L N 1.814 123.239 121.223 0.336 0.000 2.131 29 L HA -0.101 4.240 4.340 0.001 0.000 0.210 29 L C 1.747 178.585 176.870 -0.053 0.000 1.092 29 L CA 1.685 56.481 54.840 -0.072 0.000 0.759 29 L CB -0.563 41.366 42.059 -0.216 0.000 0.903 29 L HN 0.066 nan 8.230 nan 0.000 0.435 30 N N -0.700 118.006 118.700 0.010 0.000 2.290 30 N HA -0.187 4.554 4.740 0.001 0.000 0.179 30 N C 1.663 177.209 175.510 0.060 0.000 1.016 30 N CA 0.816 53.871 53.050 0.009 0.000 0.871 30 N CB -0.136 38.345 38.487 -0.011 0.000 0.987 30 N HN 0.490 nan 8.380 nan 0.000 0.431 31 N N 0.543 119.302 118.700 0.098 0.000 2.244 31 N HA -0.164 4.577 4.740 0.001 0.000 0.183 31 N C 1.732 177.329 175.510 0.145 0.000 1.016 31 N CA 0.640 53.754 53.050 0.106 0.000 0.866 31 N CB -0.325 38.231 38.487 0.116 0.000 0.980 31 N HN 0.250 nan 8.380 nan 0.000 0.430 32 F N 1.444 121.426 119.950 0.053 0.000 2.098 32 F HA 0.015 4.543 4.527 0.002 0.000 0.294 32 F C 2.265 178.055 175.800 -0.017 0.000 1.107 32 F CA 0.824 58.856 58.000 0.053 0.000 1.234 32 F CB -0.272 38.785 39.000 0.094 0.000 1.002 32 F HN -0.058 nan 8.300 nan 0.000 0.472 33 L N 0.249 121.641 121.223 0.282 0.000 2.187 33 L HA -0.221 4.120 4.340 0.001 0.000 0.213 33 L C 2.262 179.148 176.870 0.026 0.000 1.100 33 L CA 0.989 55.911 54.840 0.137 0.000 0.765 33 L CB -0.553 41.533 42.059 0.045 0.000 0.904 33 L HN 0.104 nan 8.230 nan 0.000 0.437 34 K N -0.617 119.792 120.400 0.015 0.000 2.137 34 K HA 0.060 4.381 4.320 0.001 0.000 0.202 34 K C 0.645 177.221 176.600 -0.040 0.000 1.052 34 K CA 0.700 56.982 56.287 -0.009 0.000 0.961 34 K CB -0.028 32.474 32.500 0.004 0.000 0.741 34 K HN 0.173 nan 8.250 nan 0.000 0.452 35 N N 1.087 119.742 118.700 -0.075 0.000 2.750 35 N HA 0.168 4.909 4.740 0.001 0.000 0.253 35 N C -2.812 172.546 175.510 -0.254 0.000 1.408 35 N CA -1.047 51.935 53.050 -0.114 0.000 0.780 35 N CB 2.024 40.471 38.487 -0.066 0.000 1.191 35 N HN -0.013 nan 8.380 nan 0.000 0.511 36 P HA 0.238 nan 4.420 nan 0.000 0.271 36 P C -2.638 174.411 177.300 -0.418 0.000 1.216 36 P CA -0.799 61.903 63.100 -0.663 0.000 0.771 36 P CB 0.243 31.705 31.700 -0.396 0.000 0.864 37 P HA 0.022 nan 4.420 nan 0.000 0.266 37 P C 0.483 177.751 177.300 -0.054 0.000 1.193 37 P CA -0.113 62.887 63.100 -0.167 0.000 0.770 37 P CB 0.119 31.766 31.700 -0.089 0.000 0.836 38 I N 3.154 123.725 120.570 0.003 0.000 3.076 38 I HA -0.233 3.938 4.170 0.001 0.000 0.321 38 I C 0.534 176.748 176.117 0.161 0.000 1.216 38 I CA 0.864 62.203 61.300 0.065 0.000 1.460 38 I CB -0.729 37.320 38.000 0.082 0.000 1.313 38 I HN 0.442 nan 8.210 nan 0.000 0.546 39 N N 3.051 121.824 118.700 0.122 0.000 2.714 39 N HA -0.205 4.535 4.740 0.001 0.000 0.250 39 N C -0.901 174.719 175.510 0.182 0.000 1.117 39 N CA 1.219 54.347 53.050 0.130 0.000 0.719 39 N CB -1.753 36.805 38.487 0.119 0.000 1.081 39 N HN 0.587 nan 8.380 nan 0.000 0.557 40 C N -0.236 119.159 119.300 0.159 0.000 2.435 40 C HA 0.850 5.311 4.460 0.001 0.000 0.333 40 C C 0.832 175.918 174.990 0.160 0.000 1.202 40 C CA -0.519 58.621 59.018 0.203 0.000 1.830 40 C CB 1.677 29.560 27.740 0.238 0.000 2.326 40 C HN 0.500 nan 8.230 nan 0.000 0.507 41 T N 0.043 114.715 114.554 0.197 0.000 2.906 41 T HA 0.773 5.124 4.350 0.001 0.000 0.295 41 T C -0.941 173.874 174.700 0.192 0.000 1.061 41 T CA -0.515 61.682 62.100 0.162 0.000 1.000 41 T CB 1.538 70.460 68.868 0.090 0.000 1.103 41 T HN 0.725 nan 8.240 nan 0.000 0.486 42 I N 0.595 121.247 120.570 0.136 0.000 2.785 42 I HA 0.625 4.796 4.170 0.001 0.000 0.302 42 I C -1.816 174.266 176.117 -0.059 0.000 1.069 42 I CA -0.936 60.367 61.300 0.005 0.000 1.045 42 I CB 2.105 39.999 38.000 -0.177 0.000 1.236 42 I HN 0.826 nan 8.210 nan 0.000 0.429 43 D N 6.318 126.670 120.400 -0.080 0.000 2.473 43 D HA 0.441 5.081 4.640 0.001 0.000 0.253 43 D C -1.170 175.082 176.300 -0.080 0.000 1.233 43 D CA -0.124 53.841 54.000 -0.059 0.000 0.908 43 D CB 2.351 43.146 40.800 -0.008 0.000 1.170 43 D HN 0.193 nan 8.370 nan 0.000 0.558 44 V N 2.926 122.768 119.914 -0.119 0.000 2.577 44 V HA 0.269 4.390 4.120 0.001 0.000 0.303 44 V C -1.146 174.935 176.094 -0.022 0.000 1.042 44 V CA -0.642 61.597 62.300 -0.102 0.000 0.872 44 V CB 1.739 33.367 31.823 -0.327 0.000 0.998 44 V HN 0.708 nan 8.190 nan 0.000 0.423 45 H N 8.096 127.145 119.070 -0.035 0.000 2.800 45 H HA 0.313 4.870 4.556 0.001 0.000 0.291 45 H C -1.931 173.384 175.328 -0.021 0.000 1.076 45 H CA -1.333 54.702 56.048 -0.022 0.000 1.452 45 H CB 2.105 31.866 29.762 -0.001 0.000 1.461 45 H HN 0.513 nan 8.280 nan 0.000 0.488 46 P HA -0.141 nan 4.420 nan 0.000 0.219 46 P C 1.300 178.507 177.300 -0.154 0.000 1.144 46 P CA 1.085 64.051 63.100 -0.224 0.000 0.806 46 P CB 0.393 31.950 31.700 -0.239 0.000 0.771 47 S N -1.690 113.898 115.700 -0.186 0.000 2.406 47 S HA -0.069 4.402 4.470 0.001 0.000 0.228 47 S C 0.975 175.644 174.600 0.115 0.000 1.020 47 S CA 0.572 58.795 58.200 0.039 0.000 0.965 47 S CB -0.618 62.703 63.200 0.201 0.000 0.798 47 S HN 0.266 nan 8.310 nan 0.000 0.488 48 N N 0.506 119.311 118.700 0.175 0.000 2.682 48 N HA 0.323 5.064 4.740 0.001 0.000 0.252 48 N C 0.089 175.682 175.510 0.138 0.000 1.081 48 N CA -0.062 53.070 53.050 0.136 0.000 0.844 48 N CB 0.506 39.075 38.487 0.137 0.000 1.167 48 N HN 0.128 nan 8.380 nan 0.000 0.523 49 I N 2.434 123.067 120.570 0.104 0.000 3.444 49 I HA 0.015 4.186 4.170 0.001 0.000 0.287 49 I C 1.031 177.280 176.117 0.221 0.000 1.302 49 I CA 0.462 61.846 61.300 0.140 0.000 1.368 49 I CB -0.005 38.025 38.000 0.051 0.000 1.048 49 I HN 0.472 nan 8.210 nan 0.000 0.487 50 R N 0.460 121.063 120.500 0.172 0.000 2.356 50 R HA 0.341 4.681 4.340 0.001 0.000 0.234 50 R C -0.285 176.174 176.300 0.265 0.000 0.929 50 R CA 0.209 56.436 56.100 0.212 0.000 1.084 50 R CB 0.386 30.758 30.300 0.120 0.000 1.105 50 R HN 0.273 nan 8.270 nan 0.000 0.515 51 I N 1.093 121.850 120.570 0.312 0.000 2.517 51 I HA 0.225 4.396 4.170 0.001 0.000 0.280 51 I C -1.205 175.149 176.117 0.394 0.000 1.061 51 I CA -0.715 60.719 61.300 0.223 0.000 1.091 51 I CB 1.164 39.239 38.000 0.124 0.000 1.205 51 I HN -0.065 nan 8.210 nan 0.000 0.459 52 W N 6.949 128.213 121.300 -0.059 0.000 2.570 52 W HA 0.554 5.215 4.660 0.001 0.000 0.337 52 W C -0.491 175.933 176.519 -0.159 0.000 1.067 52 W CA -1.094 56.182 57.345 -0.115 0.000 1.229 52 W CB 0.956 30.312 29.460 -0.174 0.000 1.355 52 W HN 0.122 nan 8.180 nan 0.000 0.555 53 I N 2.817 123.441 120.570 0.091 0.000 2.595 53 I HA 0.159 4.330 4.170 0.001 0.000 0.275 53 I C -0.280 175.851 176.117 0.025 0.000 1.092 53 I CA -0.668 60.641 61.300 0.015 0.000 1.145 53 I CB 0.660 38.666 38.000 0.009 0.000 1.276 53 I HN -0.077 nan 8.210 nan 0.000 0.497 54 V N 5.159 125.095 119.914 0.036 0.000 2.614 54 V HA 0.244 4.365 4.120 0.001 0.000 0.291 54 V C 0.326 176.505 176.094 0.140 0.000 1.049 54 V CA -0.328 62.032 62.300 0.100 0.000 1.038 54 V CB 1.417 33.331 31.823 0.150 0.000 0.980 54 V HN 0.670 nan 8.190 nan 0.000 0.481 55 Q N 3.809 123.716 119.800 0.178 0.000 2.348 55 Q HA 0.354 4.695 4.340 0.001 0.000 0.265 55 Q C -1.715 174.440 176.000 0.259 0.000 0.998 55 Q CA -0.685 55.231 55.803 0.188 0.000 0.831 55 Q CB 1.340 30.147 28.738 0.115 0.000 1.251 55 Q HN 0.750 nan 8.270 nan 0.000 0.456 56 Y N 4.051 124.452 120.300 0.169 0.000 2.328 56 Y HA 0.472 5.023 4.550 0.001 0.000 0.337 56 Y C -1.443 174.558 175.900 0.168 0.000 1.008 56 Y CA -0.732 57.472 58.100 0.173 0.000 1.129 56 Y CB 1.147 39.733 38.460 0.210 0.000 1.185 56 Y HN 0.380 nan 8.280 nan 0.000 0.476 57 V N 6.278 125.954 119.914 -0.397 0.000 2.394 57 V HA 0.399 4.520 4.120 0.001 0.000 0.282 57 V C 0.656 176.315 176.094 -0.725 0.000 1.031 57 V CA -0.653 61.403 62.300 -0.406 0.000 0.881 57 V CB 1.155 32.871 31.823 -0.179 0.000 0.982 57 V HN 1.071 nan 8.190 nan 0.000 0.451 58 G N 5.594 114.108 108.800 -0.477 0.000 2.113 58 G HA2 0.013 3.974 3.960 0.001 0.000 0.263 58 G HA3 0.013 3.974 3.960 0.001 0.000 0.263 58 G C 0.014 174.843 174.900 -0.119 0.000 0.954 58 G CA -0.031 44.920 45.100 -0.247 0.000 0.996 58 G HN 0.651 nan 8.290 nan 0.000 0.381 59 L N 1.663 122.896 121.223 0.017 0.000 2.485 59 L HA 0.070 4.410 4.340 0.001 0.000 0.275 59 L C 1.370 178.297 176.870 0.095 0.000 1.207 59 L CA -0.095 54.817 54.840 0.119 0.000 0.855 59 L CB 0.663 42.875 42.059 0.255 0.000 1.114 59 L HN 0.711 nan 8.230 nan 0.000 0.485 60 E N 4.210 124.447 120.200 0.061 0.000 2.437 60 E HA -0.110 4.241 4.350 0.001 0.000 0.263 60 E C 0.002 176.632 176.600 0.051 0.000 1.030 60 E CA 0.179 56.605 56.400 0.043 0.000 0.934 60 E CB 0.189 29.906 29.700 0.029 0.000 0.943 60 E HN 0.710 nan 8.360 nan 0.000 0.444 61 N N 1.234 119.953 118.700 0.032 0.000 2.780 61 N HA -0.188 4.553 4.740 0.001 0.000 0.248 61 N C -1.257 174.272 175.510 0.031 0.000 1.102 61 N CA 0.712 53.776 53.050 0.024 0.000 0.697 61 N CB -1.355 37.147 38.487 0.025 0.000 1.028 61 N HN 0.688 nan 8.380 nan 0.000 0.554 62 T N -3.276 111.299 114.554 0.034 0.000 2.883 62 T HA 0.535 4.886 4.350 0.001 0.000 0.301 62 T C 0.968 175.623 174.700 -0.075 0.000 1.158 62 T CA -0.997 61.123 62.100 0.033 0.000 1.007 62 T CB 1.311 70.280 68.868 0.168 0.000 1.186 62 T HN 0.103 nan 8.240 nan 0.000 0.499 63 I N -0.421 119.991 120.570 -0.264 0.000 3.102 63 I HA -0.074 4.096 4.170 0.001 0.000 0.278 63 I C 0.537 176.264 176.117 -0.650 0.000 1.316 63 I CA 1.182 62.173 61.300 -0.514 0.000 1.425 63 I CB -0.838 36.721 38.000 -0.736 0.000 1.073 63 I HN 0.592 nan 8.210 nan 0.000 0.503 64 Y N 0.921 121.272 120.300 0.086 0.000 2.557 64 Y HA 0.555 5.106 4.550 0.001 0.000 0.247 64 Y C 1.474 177.422 175.900 0.081 0.000 1.164 64 Y CA -0.872 57.310 58.100 0.136 0.000 1.218 64 Y CB -0.367 38.224 38.460 0.218 0.000 1.210 64 Y HN 0.002 nan 8.280 nan 0.000 0.529 65 A N 1.168 124.057 122.820 0.116 0.000 2.608 65 A HA -0.099 4.222 4.320 0.001 0.000 0.239 65 A C 0.847 178.447 177.584 0.026 0.000 1.018 65 A CA 0.781 52.851 52.037 0.056 0.000 0.766 65 A CB -0.614 18.400 19.000 0.023 0.000 0.928 65 A HN 0.729 nan 8.150 nan 0.000 0.512 66 N N -0.059 118.632 118.700 -0.015 0.000 2.708 66 N HA -0.174 4.567 4.740 0.001 0.000 0.249 66 N C -0.738 174.734 175.510 -0.064 0.000 1.097 66 N CA 1.889 54.912 53.050 -0.045 0.000 0.710 66 N CB -1.000 37.468 38.487 -0.032 0.000 1.032 66 N HN 0.854 nan 8.380 nan 0.000 0.551 67 E N -0.251 119.910 120.200 -0.065 0.000 2.165 67 E HA 0.398 4.749 4.350 0.001 0.000 0.266 67 E C -0.355 176.033 176.600 -0.353 0.000 0.889 67 E CA -0.844 55.456 56.400 -0.167 0.000 0.756 67 E CB 1.841 31.540 29.700 -0.002 0.000 1.131 67 E HN -0.054 nan 8.360 nan 0.000 0.411 68 V N 3.930 123.597 119.914 -0.412 0.000 2.614 68 V HA 0.139 4.260 4.120 0.001 0.000 0.291 68 V C -0.718 175.027 176.094 -0.582 0.000 1.049 68 V CA 0.162 62.256 62.300 -0.344 0.000 1.038 68 V CB -0.195 31.513 31.823 -0.191 0.000 0.980 68 V HN 0.558 nan 8.190 nan 0.000 0.481 69 Y N 2.748 123.081 120.300 0.054 0.000 2.504 69 Y HA 0.525 5.076 4.550 0.002 0.000 0.344 69 Y C 0.061 176.088 175.900 0.213 0.000 1.023 69 Y CA -1.161 57.023 58.100 0.139 0.000 1.020 69 Y CB 2.110 40.673 38.460 0.172 0.000 1.282 69 Y HN 0.450 nan 8.280 nan 0.000 0.454 70 K N 3.827 124.460 120.400 0.388 0.000 2.323 70 K HA 0.617 4.938 4.320 0.001 0.000 0.259 70 K C -1.257 175.461 176.600 0.197 0.000 0.947 70 K CA -0.536 55.897 56.287 0.242 0.000 0.819 70 K CB 1.810 34.389 32.500 0.132 0.000 1.109 70 K HN 0.553 nan 8.250 nan 0.000 0.429 71 I N 3.335 123.921 120.570 0.028 0.000 2.330 71 I HA 0.180 4.351 4.170 0.001 0.000 0.286 71 I C -0.021 175.927 176.117 -0.282 0.000 1.025 71 I CA -0.628 60.511 61.300 -0.268 0.000 1.197 71 I CB 1.064 38.848 38.000 -0.360 0.000 1.358 71 I HN 0.343 nan 8.210 nan 0.000 0.467 72 K N 7.735 127.868 120.400 -0.445 0.000 2.310 72 K HA 0.452 4.773 4.320 0.001 0.000 0.290 72 K C -0.713 175.575 176.600 -0.520 0.000 1.077 72 K CA -0.298 55.704 56.287 -0.474 0.000 0.922 72 K CB 0.546 32.643 32.500 -0.673 0.000 1.057 72 K HN 0.561 nan 8.250 nan 0.000 0.479 73 I N 6.582 126.928 120.570 -0.374 0.000 2.336 73 I HA 0.278 4.449 4.170 0.001 0.000 0.292 73 I C -0.163 175.632 176.117 -0.537 0.000 0.991 73 I CA -0.693 60.290 61.300 -0.529 0.000 1.227 73 I CB 1.213 38.790 38.000 -0.706 0.000 1.366 73 I HN 0.470 nan 8.210 nan 0.000 0.466 74 I N 6.327 126.583 120.570 -0.522 0.000 2.410 74 I HA 0.283 4.454 4.170 0.001 0.000 0.286 74 I C -0.783 175.026 176.117 -0.513 0.000 1.009 74 I CA -0.511 60.573 61.300 -0.359 0.000 1.111 74 I CB 1.321 39.245 38.000 -0.127 0.000 1.262 74 I HN 0.347 nan 8.210 nan 0.000 0.443 75 F N 7.349 127.068 119.950 -0.385 0.000 2.434 75 F HA 0.312 4.840 4.527 0.001 0.000 0.358 75 F C -1.743 173.936 175.800 -0.202 0.000 1.136 75 F CA -1.754 55.965 58.000 -0.468 0.000 1.157 75 F CB -0.075 38.571 39.000 -0.590 0.000 1.167 75 F HN 0.233 nan 8.300 nan 0.000 0.539 76 P HA -0.147 nan 4.420 nan 0.000 0.272 76 P C 0.624 177.984 177.300 0.099 0.000 1.239 76 P CA 0.230 63.355 63.100 0.041 0.000 0.807 76 P CB 0.712 32.436 31.700 0.039 0.000 0.951 77 D N -0.597 119.843 120.400 0.067 0.000 2.269 77 D HA -0.096 4.545 4.640 0.001 0.000 0.208 77 D C 0.766 177.116 176.300 0.083 0.000 0.963 77 D CA 1.230 55.271 54.000 0.067 0.000 0.864 77 D CB -0.273 40.551 40.800 0.040 0.000 0.936 77 D HN 0.187 nan 8.370 nan 0.000 0.505 78 N N -0.561 118.192 118.700 0.088 0.000 2.203 78 N HA -0.055 4.686 4.740 0.001 0.000 0.207 78 N C -0.255 175.322 175.510 0.112 0.000 1.130 78 N CA -0.256 52.841 53.050 0.079 0.000 0.861 78 N CB 0.355 38.869 38.487 0.045 0.000 1.005 78 N HN 0.223 nan 8.380 nan 0.000 0.507 79 Y N 4.126 124.452 120.300 0.044 0.000 2.788 79 Y HA 0.018 4.568 4.550 0.001 0.000 0.341 79 Y C -1.219 174.728 175.900 0.079 0.000 1.258 79 Y CA -0.683 57.464 58.100 0.078 0.000 1.503 79 Y CB 0.776 39.322 38.460 0.143 0.000 1.325 79 Y HN 0.057 nan 8.280 nan 0.000 0.614 80 P HA 0.068 nan 4.420 nan 0.000 0.258 80 P C 0.665 177.806 177.300 -0.266 0.000 1.416 80 P CA 0.532 63.019 63.100 -1.023 0.000 0.927 80 P CB 0.177 31.278 31.700 -0.998 0.000 1.444 81 L N -1.140 120.029 121.223 -0.090 0.000 2.068 81 L HA 0.073 4.414 4.340 0.001 0.000 0.204 81 L C 1.490 178.409 176.870 0.083 0.000 1.076 81 L CA 0.966 55.818 54.840 0.020 0.000 0.753 81 L CB -0.427 41.639 42.059 0.012 0.000 0.910 81 L HN -0.088 nan 8.230 nan 0.000 0.439 82 K N 1.561 121.982 120.400 0.035 0.000 2.172 82 K HA 0.271 4.592 4.320 0.001 0.000 0.276 82 K C -2.340 174.183 176.600 -0.129 0.000 1.013 82 K CA -2.220 54.054 56.287 -0.021 0.000 0.913 82 K CB 1.294 33.793 32.500 -0.003 0.000 1.055 82 K HN -0.171 nan 8.250 nan 0.000 0.461 83 P HA 0.118 nan 4.420 nan 0.000 0.269 83 P C -2.598 174.492 177.300 -0.351 0.000 1.215 83 P CA -1.159 61.357 63.100 -0.974 0.000 0.780 83 P CB -0.001 30.877 31.700 -1.369 0.000 0.898 84 P HA 0.154 nan 4.420 nan 0.000 0.274 84 P C -0.143 176.957 177.300 -0.334 0.000 1.237 84 P CA -0.064 62.816 63.100 -0.367 0.000 0.793 84 P CB 0.485 31.760 31.700 -0.708 0.000 0.977 85 I N 2.353 122.740 120.570 -0.306 0.000 2.322 85 I HA 0.133 4.304 4.170 0.001 0.000 0.292 85 I C 0.247 176.253 176.117 -0.185 0.000 1.060 85 I CA -0.475 60.723 61.300 -0.170 0.000 1.309 85 I CB 0.155 38.116 38.000 -0.066 0.000 1.415 85 I HN 0.034 nan 8.210 nan 0.000 0.492 86 V N 9.297 129.122 119.914 -0.148 0.000 2.376 86 V HA 0.450 4.571 4.120 0.001 0.000 0.287 86 V C -0.544 175.486 176.094 -0.107 0.000 1.015 86 V CA -0.692 61.475 62.300 -0.221 0.000 0.834 86 V CB 0.897 32.554 31.823 -0.276 0.000 1.001 86 V HN 0.646 nan 8.190 nan 0.000 0.428 87 Y N 2.268 122.416 120.300 -0.252 0.000 2.588 87 Y HA 0.827 5.378 4.550 0.001 0.000 0.343 87 Y C -1.220 174.553 175.900 -0.213 0.000 1.065 87 Y CA -1.882 56.105 58.100 -0.188 0.000 1.038 87 Y CB 1.271 39.694 38.460 -0.061 0.000 1.297 87 Y HN 0.337 nan 8.280 nan 0.000 0.467 88 F N 2.832 122.831 119.950 0.082 0.000 2.412 88 F HA 0.409 4.936 4.527 0.001 0.000 0.348 88 F C 0.406 176.262 175.800 0.094 0.000 1.102 88 F CA -0.321 57.692 58.000 0.021 0.000 1.196 88 F CB 0.721 39.733 39.000 0.018 0.000 1.144 88 F HN 0.404 nan 8.300 nan 0.000 0.541 89 L N 2.404 123.760 121.223 0.222 0.000 2.475 89 L HA 0.109 4.450 4.340 0.001 0.000 0.250 89 L C 0.533 177.535 176.870 0.220 0.000 1.224 89 L CA -0.915 54.035 54.840 0.183 0.000 0.821 89 L CB 0.197 42.316 42.059 0.098 0.000 1.141 89 L HN 0.435 nan 8.230 nan 0.000 0.494 90 Q N 1.696 121.598 119.800 0.171 0.000 2.304 90 Q HA -0.052 4.289 4.340 0.001 0.000 0.301 90 Q C -0.075 176.007 176.000 0.137 0.000 1.063 90 Q CA 0.591 56.480 55.803 0.143 0.000 0.947 90 Q CB 0.329 29.131 28.738 0.107 0.000 1.201 90 Q HN 0.351 nan 8.270 nan 0.000 0.389 91 K N 0.919 121.398 120.400 0.131 0.000 3.255 91 K HA -0.073 4.248 4.320 0.001 0.000 0.267 91 K C -2.686 174.037 176.600 0.204 0.000 1.195 91 K CA 0.042 56.409 56.287 0.134 0.000 0.805 91 K CB -1.167 31.390 32.500 0.095 0.000 1.325 91 K HN 0.525 nan 8.250 nan 0.000 0.489 92 P HA 0.273 nan 4.420 nan 0.000 0.274 92 P C -2.456 174.748 177.300 -0.159 0.000 1.231 92 P CA -1.027 62.060 63.100 -0.021 0.000 0.790 92 P CB 0.159 31.864 31.700 0.009 0.000 0.951 93 P HA 0.072 nan 4.420 nan 0.000 0.271 93 P C -0.338 176.797 177.300 -0.275 0.000 1.216 93 P CA 0.028 62.676 63.100 -0.753 0.000 0.771 93 P CB 0.376 31.124 31.700 -1.586 0.000 0.864 94 K N 3.450 123.863 120.400 0.021 0.000 2.383 94 K HA 0.198 4.518 4.320 0.001 0.000 0.286 94 K C 0.384 177.071 176.600 0.145 0.000 1.051 94 K CA 0.464 56.797 56.287 0.076 0.000 0.974 94 K CB -0.227 32.334 32.500 0.102 0.000 0.968 94 K HN 0.688 nan 8.250 nan 0.000 0.475 95 H N 0.817 119.853 119.070 -0.056 0.000 3.094 95 H HA 0.074 4.631 4.556 0.001 0.000 0.335 95 H C 0.217 175.493 175.328 -0.085 0.000 1.254 95 H CA -0.221 55.793 56.048 -0.058 0.000 1.240 95 H CB 1.253 30.946 29.762 -0.115 0.000 1.936 95 H HN 0.435 nan 8.280 nan 0.000 0.536 96 T N 1.506 116.102 114.554 0.071 0.000 2.759 96 T HA -0.134 4.217 4.350 0.001 0.000 0.269 96 T C 0.926 175.783 174.700 0.261 0.000 1.042 96 T CA 1.505 63.693 62.100 0.147 0.000 1.140 96 T CB -0.142 68.794 68.868 0.113 0.000 0.864 96 T HN 0.473 nan 8.240 nan 0.000 0.455 97 H N -0.025 119.155 119.070 0.183 0.000 2.524 97 H HA 0.440 4.997 4.556 0.001 0.000 0.280 97 H C -0.273 174.831 175.328 -0.373 0.000 1.018 97 H CA -0.723 55.236 56.048 -0.150 0.000 1.165 97 H CB -0.230 29.479 29.762 -0.089 0.000 1.411 97 H HN 0.147 nan 8.280 nan 0.000 0.569 98 V N 1.347 121.086 119.914 -0.291 0.000 2.482 98 V HA 0.219 4.340 4.120 0.001 0.000 0.295 98 V C -0.804 175.078 176.094 -0.353 0.000 1.026 98 V CA -1.145 60.988 62.300 -0.277 0.000 0.856 98 V CB 1.016 32.734 31.823 -0.175 0.000 1.001 98 V HN 0.046 nan 8.190 nan 0.000 0.424 99 Y N 1.915 122.268 120.300 0.088 0.000 2.335 99 Y HA 0.305 4.856 4.550 0.001 0.000 0.323 99 Y C 1.983 177.920 175.900 0.062 0.000 1.224 99 Y CA -0.015 58.123 58.100 0.064 0.000 1.241 99 Y CB 1.472 39.958 38.460 0.044 0.000 1.235 99 Y HN 0.780 nan 8.280 nan 0.000 0.492 100 S N 0.831 116.657 115.700 0.210 0.000 2.434 100 S HA -0.399 4.072 4.470 0.001 0.000 0.250 100 S C 1.473 176.150 174.600 0.128 0.000 1.102 100 S CA 2.247 60.527 58.200 0.134 0.000 1.104 100 S CB -0.795 62.471 63.200 0.109 0.000 0.957 100 S HN 0.904 nan 8.310 nan 0.000 0.456 101 N N 1.881 120.662 118.700 0.135 0.000 2.300 101 N HA 0.231 4.972 4.740 0.001 0.000 0.179 101 N C 1.439 177.054 175.510 0.176 0.000 1.016 101 N CA 1.335 54.451 53.050 0.110 0.000 0.876 101 N CB -1.030 37.482 38.487 0.042 0.000 0.979 101 N HN 0.914 nan 8.380 nan 0.000 0.432 102 G N -1.152 107.781 108.800 0.222 0.000 2.234 102 G HA2 -0.150 3.811 3.960 0.001 0.000 0.153 102 G HA3 -0.150 3.811 3.960 0.001 0.000 0.153 102 G C -1.079 174.024 174.900 0.338 0.000 1.013 102 G CA -0.244 45.054 45.100 0.331 0.000 0.712 102 G HN 0.303 nan 8.290 nan 0.000 0.491 103 D N 0.717 121.274 120.400 0.261 0.000 2.389 103 D HA 0.352 4.992 4.640 0.001 0.000 0.247 103 D C 0.670 177.104 176.300 0.223 0.000 1.128 103 D CA 0.475 54.614 54.000 0.232 0.000 0.884 103 D CB 1.333 42.266 40.800 0.221 0.000 1.194 103 D HN 0.301 nan 8.370 nan 0.000 0.441 104 I N 1.732 122.385 120.570 0.139 0.000 2.328 104 I HA 0.084 4.254 4.170 0.001 0.000 0.287 104 I C 0.515 176.666 176.117 0.057 0.000 1.012 104 I CA -0.697 60.650 61.300 0.078 0.000 1.195 104 I CB 1.396 39.404 38.000 0.013 0.000 1.350 104 I HN 0.280 nan 8.210 nan 0.000 0.464 105 C N 8.575 127.896 119.300 0.034 0.000 2.485 105 C HA 0.446 4.907 4.460 0.001 0.000 0.408 105 C C -0.181 174.783 174.990 -0.043 0.000 1.034 105 C CA -0.231 58.785 59.018 -0.003 0.000 1.267 105 C CB -1.551 26.147 27.740 -0.071 0.000 1.703 105 C HN 0.591 nan 8.230 nan 0.000 0.530 106 L N 4.689 125.915 121.223 0.004 0.000 2.385 106 L HA 0.436 4.776 4.340 0.001 0.000 0.273 106 L C 1.180 178.065 176.870 0.025 0.000 0.990 106 L CA 0.480 55.338 54.840 0.029 0.000 0.821 106 L CB 1.972 44.045 42.059 0.023 0.000 1.279 106 L HN 0.602 nan 8.230 nan 0.000 0.412 107 S N 2.108 117.830 115.700 0.037 0.000 2.370 107 S HA -0.160 4.311 4.470 0.001 0.000 0.226 107 S C 1.713 176.348 174.600 0.058 0.000 1.033 107 S CA 1.706 59.930 58.200 0.040 0.000 1.011 107 S CB -0.394 62.831 63.200 0.042 0.000 0.852 107 S HN 0.690 nan 8.310 nan 0.000 0.457 108 V N 0.047 120.000 119.914 0.064 0.000 2.809 108 V HA 0.059 4.180 4.120 0.001 0.000 0.256 108 V C 1.760 177.950 176.094 0.160 0.000 1.080 108 V CA 1.216 63.577 62.300 0.102 0.000 1.102 108 V CB -0.995 30.874 31.823 0.077 0.000 0.705 108 V HN 0.394 nan 8.190 nan 0.000 0.475 109 L N 0.395 121.663 121.223 0.074 0.000 2.418 109 L HA 0.370 4.710 4.340 0.001 0.000 0.218 109 L C 1.759 178.617 176.870 -0.020 0.000 1.125 109 L CA 0.823 55.670 54.840 0.012 0.000 0.835 109 L CB -0.423 41.614 42.059 -0.037 0.000 0.953 109 L HN 0.539 nan 8.230 nan 0.000 0.454 110 G N -0.863 107.957 108.800 0.033 0.000 3.341 110 G HA2 0.100 4.061 3.960 0.001 0.000 0.177 110 G HA3 0.100 4.061 3.960 0.001 0.000 0.177 110 G C 0.022 174.968 174.900 0.076 0.000 1.236 110 G CA 0.189 45.302 45.100 0.022 0.000 0.888 110 G HN 0.095 nan 8.290 nan 0.000 0.644 111 D N 0.991 121.422 120.400 0.052 0.000 2.303 111 D HA -0.165 4.476 4.640 0.001 0.000 0.190 111 D C 1.148 177.497 176.300 0.083 0.000 1.011 111 D CA 1.754 55.789 54.000 0.058 0.000 0.860 111 D CB -0.148 40.673 40.800 0.035 0.000 0.961 111 D HN 0.219 nan 8.370 nan 0.000 0.453 112 D N -0.750 119.693 120.400 0.073 0.000 2.370 112 D HA -0.045 4.596 4.640 0.001 0.000 0.256 112 D C -0.095 176.254 176.300 0.082 0.000 1.197 112 D CA 0.177 54.214 54.000 0.061 0.000 0.922 112 D CB -0.756 40.069 40.800 0.043 0.000 0.911 112 D HN 0.340 nan 8.370 nan 0.000 0.517 113 Y N 0.982 121.281 120.300 -0.001 0.000 2.298 113 Y HA 0.350 4.901 4.550 0.002 0.000 0.329 113 Y C 0.142 176.040 175.900 -0.003 0.000 1.293 113 Y CA -0.322 57.778 58.100 -0.001 0.000 1.388 113 Y CB 0.811 39.271 38.460 -0.000 0.000 1.309 113 Y HN -0.211 nan 8.280 nan 0.000 0.544 114 N N 3.623 121.672 118.700 -1.086 0.000 2.666 114 N HA 0.151 4.892 4.740 0.001 0.000 0.260 114 N C -2.579 172.381 175.510 -0.917 0.000 1.077 114 N CA -1.093 51.551 53.050 -0.678 0.000 1.026 114 N CB 2.347 40.645 38.487 -0.316 0.000 1.653 114 N HN 0.280 nan 8.380 nan 0.000 0.533 115 P HA -0.200 nan 4.420 nan 0.000 0.219 115 P C 1.280 178.447 177.300 -0.221 0.000 1.145 115 P CA 1.611 64.551 63.100 -0.267 0.000 0.813 115 P CB 0.294 31.923 31.700 -0.118 0.000 0.771 116 S N -1.323 114.247 115.700 -0.217 0.000 2.402 116 S HA -0.088 4.383 4.470 0.001 0.000 0.229 116 S C 0.934 175.471 174.600 -0.106 0.000 1.021 116 S CA 0.447 58.571 58.200 -0.127 0.000 0.974 116 S CB -1.345 61.791 63.200 -0.106 0.000 0.800 116 S HN 0.078 nan 8.310 nan 0.000 0.484 117 L N 3.672 124.787 121.223 -0.180 0.000 2.513 117 L HA 0.143 4.484 4.340 0.001 0.000 0.272 117 L C 0.926 177.816 176.870 0.033 0.000 1.187 117 L CA -0.423 54.364 54.840 -0.088 0.000 0.895 117 L CB 0.079 42.054 42.059 -0.139 0.000 1.147 117 L HN 0.403 nan 8.230 nan 0.000 0.483 118 S N 3.458 119.199 115.700 0.068 0.000 2.614 118 S HA 0.262 4.733 4.470 0.001 0.000 0.265 118 S C 1.206 175.909 174.600 0.172 0.000 1.303 118 S CA -0.909 57.371 58.200 0.133 0.000 1.000 118 S CB 1.407 64.677 63.200 0.116 0.000 0.935 118 S HN 0.442 nan 8.310 nan 0.000 0.551 119 I N 1.406 122.116 120.570 0.233 0.000 2.500 119 I HA -0.065 4.106 4.170 0.001 0.000 0.252 119 I C 2.474 178.755 176.117 0.274 0.000 1.142 119 I CA 0.878 62.306 61.300 0.214 0.000 1.451 119 I CB -1.950 36.169 38.000 0.199 0.000 1.093 119 I HN 0.689 nan 8.210 nan 0.000 0.430 120 S N 1.196 117.086 115.700 0.317 0.000 2.382 120 S HA -0.102 4.369 4.470 0.001 0.000 0.228 120 S C 2.151 176.823 174.600 0.121 0.000 1.027 120 S CA 1.363 59.706 58.200 0.238 0.000 0.991 120 S CB -0.601 62.669 63.200 0.117 0.000 0.823 120 S HN 0.597 nan 8.310 nan 0.000 0.469 121 G N 1.601 110.462 108.800 0.101 0.000 2.408 121 G HA2 -0.093 3.868 3.960 0.001 0.000 0.217 121 G HA3 -0.093 3.868 3.960 0.001 0.000 0.217 121 G C 1.292 176.220 174.900 0.046 0.000 1.150 121 G CA 0.457 45.592 45.100 0.057 0.000 0.776 121 G HN 0.442 nan 8.290 nan 0.000 0.542 122 L N 0.370 121.630 121.223 0.061 0.000 2.093 122 L HA -0.007 4.334 4.340 0.001 0.000 0.208 122 L C 2.717 179.582 176.870 -0.009 0.000 1.085 122 L CA 0.303 55.159 54.840 0.027 0.000 0.755 122 L CB -0.387 41.685 42.059 0.022 0.000 0.904 122 L HN 0.107 nan 8.230 nan 0.000 0.435 123 I N -0.342 120.242 120.570 0.024 0.000 2.252 123 I HA -0.231 3.940 4.170 0.001 0.000 0.245 123 I C 2.451 178.539 176.117 -0.047 0.000 1.102 123 I CA 1.322 62.622 61.300 0.001 0.000 1.385 123 I CB -0.759 37.323 38.000 0.137 0.000 1.064 123 I HN 0.228 nan 8.210 nan 0.000 0.414 124 L N 0.366 121.579 121.223 -0.016 0.000 2.201 124 L HA -0.117 4.224 4.340 0.001 0.000 0.212 124 L C 2.624 179.469 176.870 -0.042 0.000 1.105 124 L CA 1.419 56.239 54.840 -0.035 0.000 0.775 124 L CB -0.642 41.410 42.059 -0.011 0.000 0.913 124 L HN 0.098 nan 8.230 nan 0.000 0.440 125 S N -0.634 115.048 115.700 -0.030 0.000 2.345 125 S HA -0.071 4.400 4.470 0.001 0.000 0.219 125 S C 1.958 176.526 174.600 -0.054 0.000 1.031 125 S CA 1.226 59.411 58.200 -0.026 0.000 0.984 125 S CB -0.246 62.951 63.200 -0.006 0.000 0.874 125 S HN 0.359 nan 8.310 nan 0.000 0.451 126 I N 1.625 122.147 120.570 -0.080 0.000 2.248 126 I HA -0.227 3.943 4.170 0.001 0.000 0.248 126 I C 1.971 177.993 176.117 -0.158 0.000 1.107 126 I CA 1.227 62.460 61.300 -0.112 0.000 1.373 126 I CB -0.458 37.453 38.000 -0.150 0.000 1.055 126 I HN 0.272 nan 8.210 nan 0.000 0.418 127 I N -0.183 120.260 120.570 -0.211 0.000 2.252 127 I HA -0.269 3.902 4.170 0.001 0.000 0.245 127 I C 2.788 178.840 176.117 -0.109 0.000 1.102 127 I CA 1.380 62.505 61.300 -0.291 0.000 1.385 127 I CB -0.348 37.448 38.000 -0.339 0.000 1.064 127 I HN 0.260 nan 8.210 nan 0.000 0.414 128 S N 1.045 116.710 115.700 -0.059 0.000 2.370 128 S HA -0.266 4.205 4.470 0.001 0.000 0.226 128 S C 2.190 176.793 174.600 0.006 0.000 1.033 128 S CA 1.487 59.682 58.200 -0.008 0.000 1.011 128 S CB -0.301 62.898 63.200 -0.003 0.000 0.852 128 S HN 0.411 nan 8.310 nan 0.000 0.457 129 M N 0.248 119.833 119.600 -0.025 0.000 2.213 129 M HA -0.034 4.447 4.480 0.001 0.000 0.263 129 M C 1.804 178.115 176.300 0.019 0.000 1.062 129 M CA 1.429 56.713 55.300 -0.026 0.000 1.105 129 M CB -0.188 32.355 32.600 -0.095 0.000 1.385 129 M HN 0.417 nan 8.290 nan 0.000 0.417 130 L N -0.111 121.100 121.223 -0.019 0.000 2.049 130 L HA -0.041 4.300 4.340 0.001 0.000 0.203 130 L C 1.373 178.416 176.870 0.288 0.000 1.074 130 L CA 0.567 55.459 54.840 0.086 0.000 0.749 130 L CB -0.545 41.448 42.059 -0.111 0.000 0.907 130 L HN 0.336 nan 8.230 nan 0.000 0.439 131 S N 0.143 115.962 115.700 0.199 0.000 2.560 131 S HA 0.142 4.613 4.470 0.001 0.000 0.323 131 S C 0.098 174.778 174.600 0.133 0.000 1.191 131 S CA -0.282 58.034 58.200 0.194 0.000 1.231 131 S CB 0.149 63.435 63.200 0.144 0.000 1.224 131 S HN 0.243 nan 8.310 nan 0.000 0.545 132 S N 1.920 117.695 115.700 0.126 0.000 2.666 132 S HA 0.482 4.953 4.470 0.001 0.000 0.165 132 S C 0.329 174.932 174.600 0.004 0.000 0.865 132 S CA -0.403 57.831 58.200 0.057 0.000 1.038 132 S CB 0.193 63.425 63.200 0.053 0.000 1.507 132 S HN 1.178 nan 8.310 nan 0.000 0.422 133 A N 0.000 122.809 122.820 -0.019 0.000 2.254 133 A HA 0.000 4.321 4.320 0.001 0.000 0.244 133 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 133 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486