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 2nlv_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXDKLVKYQE LVKKLLTNYA SDDVSDQDVE VQLILDTERN HYQWXNVGWQ DATA SEQUENCE GLNRIYRCVI HFDIKDGKIW LQQNLTDRNP AEELVXXGVP REDIVLGLQA DATA SEQUENCE PYKRQYTDYG VA 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 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.854 174.900 -0.077 0.000 0.946 0 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 3 K N 1.164 121.441 120.400 -0.205 0.000 2.057 3 K HA -0.049 4.270 4.320 -0.002 0.000 0.206 3 K C 2.155 178.429 176.600 -0.544 0.000 1.050 3 K CA 0.894 56.935 56.287 -0.410 0.000 0.935 3 K CB 0.162 32.421 32.500 -0.401 0.000 0.715 3 K HN -0.021 nan 8.250 nan 0.000 0.439 4 L N 0.832 121.880 121.223 -0.292 0.000 2.017 4 L HA -0.137 4.202 4.340 -0.002 0.000 0.208 4 L C 1.944 178.755 176.870 -0.099 0.000 1.073 4 L CA 1.551 56.290 54.840 -0.168 0.000 0.745 4 L CB -0.489 41.529 42.059 -0.070 0.000 0.894 4 L HN -0.004 nan 8.230 nan 0.000 0.432 5 V N 0.110 119.973 119.914 -0.084 0.000 2.427 5 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 5 V C 2.654 178.726 176.094 -0.038 0.000 1.051 5 V CA 1.956 64.230 62.300 -0.043 0.000 1.048 5 V CB -0.809 30.993 31.823 -0.035 0.000 0.666 5 V HN 0.560 nan 8.190 nan 0.000 0.456 6 K N -0.513 119.847 120.400 -0.067 0.000 2.020 6 K HA -0.238 4.081 4.320 -0.002 0.000 0.212 6 K C 2.276 178.942 176.600 0.109 0.000 1.050 6 K CA 2.135 58.419 56.287 -0.005 0.000 0.929 6 K CB -0.303 32.181 32.500 -0.028 0.000 0.714 6 K HN 0.429 nan 8.250 nan 0.000 0.443 7 Y N 1.541 121.801 120.300 -0.066 0.000 2.200 7 Y HA -0.156 4.392 4.550 -0.002 0.000 0.290 7 Y C 2.437 178.238 175.900 -0.166 0.000 1.137 7 Y CA 0.987 59.027 58.100 -0.100 0.000 1.163 7 Y CB -0.965 37.458 38.460 -0.061 0.000 0.988 7 Y HN 0.259 nan 8.280 nan 0.000 0.518 8 Q N 0.164 119.974 119.800 0.015 0.000 2.045 8 Q HA -0.230 4.109 4.340 -0.002 0.000 0.206 8 Q C 2.076 177.963 176.000 -0.189 0.000 0.991 8 Q CA 2.057 57.774 55.803 -0.143 0.000 0.851 8 Q CB -0.288 28.431 28.738 -0.031 0.000 0.911 8 Q HN 0.578 nan 8.270 nan 0.000 0.418 9 E N 0.398 120.545 120.200 -0.088 0.000 2.106 9 E HA -0.154 4.196 4.350 -0.002 0.000 0.192 9 E C 2.073 178.615 176.600 -0.098 0.000 0.984 9 E CA 0.758 57.111 56.400 -0.079 0.000 0.806 9 E CB -0.058 29.619 29.700 -0.038 0.000 0.750 9 E HN 0.322 nan 8.360 nan 0.000 0.458 10 L N 0.424 121.590 121.223 -0.094 0.000 2.056 10 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 10 L C 2.468 179.211 176.870 -0.212 0.000 1.078 10 L CA 0.666 55.434 54.840 -0.120 0.000 0.749 10 L CB -0.347 41.651 42.059 -0.101 0.000 0.901 10 L HN 0.046 nan 8.230 nan 0.000 0.433 11 V N 0.059 119.776 119.914 -0.327 0.000 2.343 11 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 11 V C 2.445 178.366 176.094 -0.288 0.000 1.051 11 V CA 1.763 63.777 62.300 -0.476 0.000 1.036 11 V CB -0.479 30.958 31.823 -0.643 0.000 0.654 11 V HN 0.420 nan 8.190 nan 0.000 0.451 12 K N 0.114 120.347 120.400 -0.279 0.000 2.097 12 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 12 K C 2.234 178.799 176.600 -0.058 0.000 1.049 12 K CA 1.512 57.719 56.287 -0.133 0.000 0.933 12 K CB -0.194 32.240 32.500 -0.110 0.000 0.717 12 K HN 0.393 nan 8.250 nan 0.000 0.442 13 K N 1.048 121.407 120.400 -0.069 0.000 2.057 13 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 13 K C 2.115 178.713 176.600 -0.004 0.000 1.050 13 K CA 0.901 57.166 56.287 -0.037 0.000 0.935 13 K CB -0.047 32.427 32.500 -0.043 0.000 0.715 13 K HN -0.024 nan 8.250 nan 0.000 0.439 14 L N 1.602 122.828 121.223 0.004 0.000 2.027 14 L HA -0.096 4.244 4.340 -0.002 0.000 0.206 14 L C 2.033 179.047 176.870 0.239 0.000 1.074 14 L CA 1.485 56.389 54.840 0.107 0.000 0.745 14 L CB -0.427 41.669 42.059 0.062 0.000 0.898 14 L HN 0.243 nan 8.230 nan 0.000 0.433 15 L N -1.345 119.998 121.223 0.199 0.000 2.046 15 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 15 L C 2.312 179.233 176.870 0.085 0.000 1.077 15 L CA 1.772 56.751 54.840 0.230 0.000 0.747 15 L CB -0.958 41.243 42.059 0.237 0.000 0.896 15 L HN 0.284 nan 8.230 nan 0.000 0.432 16 T N -0.725 113.843 114.554 0.023 0.000 2.746 16 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 16 T C 1.590 176.234 174.700 -0.093 0.000 1.039 16 T CA 1.719 63.784 62.100 -0.057 0.000 1.142 16 T CB -0.396 68.448 68.868 -0.040 0.000 0.866 16 T HN 0.437 nan 8.240 nan 0.000 0.444 17 N N -0.339 118.335 118.700 -0.043 0.000 2.188 17 N HA -0.048 4.691 4.740 -0.002 0.000 0.184 17 N C 1.599 177.015 175.510 -0.155 0.000 1.018 17 N CA 0.794 53.787 53.050 -0.095 0.000 0.858 17 N CB -0.147 38.288 38.487 -0.087 0.000 0.989 17 N HN 0.369 nan 8.380 nan 0.000 0.426 18 Y N 1.206 121.425 120.300 -0.135 0.000 2.163 18 Y HA -0.090 4.458 4.550 -0.002 0.000 0.288 18 Y C 2.517 178.037 175.900 -0.634 0.000 1.136 18 Y CA 1.235 59.225 58.100 -0.183 0.000 1.147 18 Y CB -0.346 38.144 38.460 0.050 0.000 0.987 18 Y HN 0.052 nan 8.280 nan 0.000 0.509 19 A N -0.399 121.962 122.820 -0.765 0.000 1.972 19 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 19 A C 2.401 179.600 177.584 -0.642 0.000 1.169 19 A CA 1.931 53.139 52.037 -1.381 0.000 0.635 19 A CB -1.136 17.175 19.000 -1.148 0.000 0.810 19 A HN 0.513 nan 8.150 nan 0.000 0.446 20 S N 0.052 115.534 115.700 -0.363 0.000 2.399 20 S HA -0.166 4.303 4.470 -0.002 0.000 0.231 20 S C 1.066 175.570 174.600 -0.160 0.000 1.022 20 S CA 1.470 59.546 58.200 -0.207 0.000 0.983 20 S CB -0.449 62.663 63.200 -0.146 0.000 0.803 20 S HN 0.489 nan 8.310 nan 0.000 0.480 21 D N 1.857 122.154 120.400 -0.172 0.000 2.349 21 D HA 0.163 4.803 4.640 -0.002 0.000 0.224 21 D C 0.115 176.415 176.300 -0.000 0.000 1.029 21 D CA 0.209 54.160 54.000 -0.081 0.000 0.879 21 D CB -0.672 40.085 40.800 -0.072 0.000 0.906 21 D HN 0.655 nan 8.370 nan 0.000 0.528 22 D N -0.358 120.027 120.400 -0.025 0.000 2.506 22 D HA -0.054 4.585 4.640 -0.002 0.000 0.234 22 D C 0.348 176.721 176.300 0.122 0.000 1.143 22 D CA 0.298 54.401 54.000 0.170 0.000 0.871 22 D CB 0.853 41.787 40.800 0.223 0.000 1.190 22 D HN -0.225 nan 8.370 nan 0.000 0.459 23 V N 2.583 122.582 119.914 0.141 0.000 2.838 23 V HA 0.169 4.288 4.120 -0.002 0.000 0.363 23 V C 0.143 176.289 176.094 0.086 0.000 1.324 23 V CA -0.525 61.828 62.300 0.089 0.000 1.220 23 V CB -0.054 31.808 31.823 0.065 0.000 1.328 23 V HN 0.498 nan 8.190 nan 0.000 0.595 24 S N 0.939 116.704 115.700 0.109 0.000 2.600 24 S HA 0.240 4.709 4.470 -0.002 0.000 0.265 24 S C 0.131 174.773 174.600 0.071 0.000 1.325 24 S CA -0.180 58.071 58.200 0.085 0.000 1.002 24 S CB 1.109 64.366 63.200 0.095 0.000 0.921 24 S HN 0.635 nan 8.310 nan 0.000 0.554 25 D N 0.995 121.431 120.400 0.061 0.000 2.346 25 D HA 0.235 4.874 4.640 -0.002 0.000 0.236 25 D C 1.458 177.796 176.300 0.062 0.000 1.259 25 D CA 0.677 54.712 54.000 0.057 0.000 0.898 25 D CB 0.349 41.184 40.800 0.058 0.000 1.178 25 D HN 0.536 nan 8.370 nan 0.000 0.457 26 Q N 1.023 120.857 119.800 0.056 0.000 2.291 26 Q HA -0.121 4.218 4.340 -0.002 0.000 0.206 26 Q C 1.267 177.310 176.000 0.070 0.000 0.976 26 Q CA 1.847 57.685 55.803 0.057 0.000 0.875 26 Q CB -0.452 28.314 28.738 0.047 0.000 0.927 26 Q HN 0.585 nan 8.270 nan 0.000 0.450 27 D N -0.792 119.657 120.400 0.082 0.000 2.349 27 D HA 0.141 4.780 4.640 -0.002 0.000 0.224 27 D C -0.438 175.935 176.300 0.121 0.000 1.029 27 D CA 0.333 54.400 54.000 0.112 0.000 0.879 27 D CB 0.639 41.517 40.800 0.129 0.000 0.906 27 D HN 0.347 nan 8.370 nan 0.000 0.528 28 V N 1.154 121.122 119.914 0.090 0.000 2.444 28 V HA 0.145 4.264 4.120 -0.002 0.000 0.294 28 V C 0.098 176.242 176.094 0.082 0.000 1.022 28 V CA -0.943 61.401 62.300 0.074 0.000 0.850 28 V CB 2.528 34.381 31.823 0.050 0.000 0.992 28 V HN -0.104 nan 8.190 nan 0.000 0.426 29 E N 3.436 123.685 120.200 0.083 0.000 2.259 29 E HA 0.396 4.745 4.350 -0.002 0.000 0.281 29 E C -0.947 175.723 176.600 0.117 0.000 1.027 29 E CA -0.469 55.986 56.400 0.091 0.000 0.838 29 E CB 1.625 31.376 29.700 0.086 0.000 1.066 29 E HN 0.497 nan 8.360 nan 0.000 0.401 30 V N 5.809 125.809 119.914 0.143 0.000 2.389 30 V HA 0.061 4.180 4.120 -0.002 0.000 0.264 30 V C -0.028 176.169 176.094 0.172 0.000 1.049 30 V CA -0.085 62.353 62.300 0.230 0.000 0.932 30 V CB 0.900 32.815 31.823 0.153 0.000 1.011 30 V HN 0.688 nan 8.190 nan 0.000 0.475 31 Q N 5.273 125.206 119.800 0.221 0.000 2.314 31 Q HA 0.533 4.872 4.340 -0.002 0.000 0.259 31 Q C -0.932 175.186 176.000 0.197 0.000 0.951 31 Q CA -0.449 55.446 55.803 0.154 0.000 0.909 31 Q CB 2.344 31.140 28.738 0.097 0.000 1.236 31 Q HN 0.616 nan 8.270 nan 0.000 0.444 32 L N 4.705 125.999 121.223 0.117 0.000 2.262 32 L HA 0.453 4.792 4.340 -0.002 0.000 0.288 32 L C -0.499 176.429 176.870 0.096 0.000 1.035 32 L CA -0.398 54.510 54.840 0.112 0.000 0.820 32 L CB 0.750 42.843 42.059 0.057 0.000 1.204 32 L HN 0.527 nan 8.230 nan 0.000 0.424 33 I N 6.076 126.705 120.570 0.099 0.000 2.371 33 I HA 0.294 4.464 4.170 -0.002 0.000 0.282 33 I C -0.605 175.556 176.117 0.073 0.000 1.031 33 I CA -0.257 61.076 61.300 0.055 0.000 1.180 33 I CB 0.807 38.809 38.000 0.003 0.000 1.336 33 I HN 0.413 nan 8.210 nan 0.000 0.467 34 L N 5.518 126.794 121.223 0.088 0.000 2.353 34 L HA 0.416 4.755 4.340 -0.002 0.000 0.270 34 L C -0.578 176.301 176.870 0.017 0.000 1.003 34 L CA -0.459 54.472 54.840 0.152 0.000 0.862 34 L CB 1.445 43.664 42.059 0.268 0.000 1.221 34 L HN 0.431 nan 8.230 nan 0.000 0.430 35 D N 1.661 121.951 120.400 -0.184 0.000 2.467 35 D HA 0.181 4.820 4.640 -0.002 0.000 0.220 35 D C 0.886 177.023 176.300 -0.273 0.000 1.103 35 D CA -0.265 53.631 54.000 -0.173 0.000 0.886 35 D CB 1.542 42.271 40.800 -0.119 0.000 1.025 35 D HN 0.397 nan 8.370 nan 0.000 0.514 36 T N 2.532 117.062 114.554 -0.040 0.000 2.904 36 T HA -0.089 4.260 4.350 -0.002 0.000 0.267 36 T C 1.499 176.195 174.700 -0.007 0.000 1.059 36 T CA 0.633 62.777 62.100 0.073 0.000 1.137 36 T CB 0.249 69.203 68.868 0.142 0.000 0.879 36 T HN 0.375 nan 8.240 nan 0.000 0.467 37 E N 1.631 121.809 120.200 -0.037 0.000 2.077 37 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 37 E C 2.066 178.614 176.600 -0.086 0.000 0.989 37 E CA 1.053 57.429 56.400 -0.040 0.000 0.800 37 E CB -0.094 29.590 29.700 -0.025 0.000 0.746 37 E HN 0.475 nan 8.360 nan 0.000 0.452 38 R N 0.157 120.564 120.500 -0.155 0.000 2.397 38 R HA 0.147 4.486 4.340 -0.002 0.000 0.241 38 R C -0.059 175.878 176.300 -0.605 0.000 0.914 38 R CA -0.171 55.769 56.100 -0.268 0.000 1.071 38 R CB 0.281 30.512 30.300 -0.115 0.000 1.116 38 R HN 0.005 nan 8.270 nan 0.000 0.524 39 N N 2.242 120.660 118.700 -0.469 0.000 2.708 39 N HA -0.159 4.580 4.740 -0.002 0.000 0.255 39 N C -1.362 173.740 175.510 -0.679 0.000 1.046 39 N CA 1.000 53.787 53.050 -0.439 0.000 0.715 39 N CB -0.920 37.521 38.487 -0.077 0.000 0.895 39 N HN 0.394 nan 8.380 nan 0.000 0.545 40 H N 0.348 119.012 119.070 -0.677 0.000 2.529 40 H HA 0.443 4.998 4.556 -0.002 0.000 0.348 40 H C -0.492 174.418 175.328 -0.696 0.000 1.079 40 H CA -0.069 55.722 56.048 -0.429 0.000 1.198 40 H CB 0.865 30.502 29.762 -0.209 0.000 1.521 40 H HN 0.113 nan 8.280 nan 0.000 0.514 41 Y N 1.329 121.715 120.300 0.145 0.000 2.361 41 Y HA 0.350 4.899 4.550 -0.001 0.000 0.328 41 Y C -0.110 175.806 175.900 0.026 0.000 1.044 41 Y CA -0.670 57.495 58.100 0.109 0.000 1.085 41 Y CB 2.026 40.605 38.460 0.198 0.000 1.194 41 Y HN 0.476 nan 8.280 nan 0.000 0.438 42 Q N 1.757 121.618 119.800 0.101 0.000 2.456 42 Q HA 0.431 4.770 4.340 -0.002 0.000 0.284 42 Q C -1.589 174.520 176.000 0.182 0.000 1.061 42 Q CA -0.895 54.929 55.803 0.035 0.000 0.799 42 Q CB 2.929 31.563 28.738 -0.173 0.000 1.445 42 Q HN 0.666 nan 8.270 nan 0.000 0.411 46 V N 1.337 121.219 119.914 -0.054 0.000 2.524 46 V HA 0.981 5.100 4.120 -0.002 0.000 0.297 46 V C 0.437 176.529 176.094 -0.004 0.000 1.035 46 V CA -0.172 62.114 62.300 -0.023 0.000 0.867 46 V CB 1.018 32.873 31.823 0.054 0.000 1.004 46 V HN 0.997 nan 8.190 nan 0.000 0.426 47 G N 3.615 112.352 108.800 -0.104 0.000 2.512 47 G HA2 0.364 4.323 3.960 -0.002 0.000 0.181 47 G HA3 0.364 4.323 3.960 -0.002 0.000 0.181 47 G C -2.525 172.118 174.900 -0.427 0.000 1.173 47 G CA -0.473 44.581 45.100 -0.077 0.000 0.988 47 G HN 0.483 nan 8.290 nan 0.000 0.485 48 W N 0.467 121.791 121.300 0.041 0.000 3.129 48 W HA 0.703 5.362 4.660 -0.001 0.000 0.333 48 W C -0.446 176.089 176.519 0.027 0.000 1.141 48 W CA -0.503 56.861 57.345 0.032 0.000 1.224 48 W CB 2.190 31.665 29.460 0.026 0.000 1.393 48 W HN 0.423 nan 8.180 nan 0.000 0.499 49 Q N 2.581 122.512 119.800 0.219 0.000 2.456 49 Q HA 0.479 4.818 4.340 -0.002 0.000 0.252 49 Q C 0.704 176.810 176.000 0.177 0.000 1.042 49 Q CA 0.069 55.963 55.803 0.152 0.000 0.766 49 Q CB 1.503 30.288 28.738 0.078 0.000 1.196 49 Q HN 0.778 nan 8.270 nan 0.000 0.504 50 G N 1.592 110.493 108.800 0.167 0.000 2.611 50 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.301 50 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.301 50 G C 0.432 175.458 174.900 0.211 0.000 1.233 50 G CA 0.116 45.298 45.100 0.138 0.000 0.993 50 G HN 0.590 nan 8.290 nan 0.000 0.553 51 L N 1.916 123.249 121.223 0.182 0.000 2.612 51 L HA 0.212 4.551 4.340 -0.002 0.000 0.230 51 L C 0.616 177.722 176.870 0.394 0.000 1.140 51 L CA -0.132 54.852 54.840 0.240 0.000 0.896 51 L CB -0.434 41.692 42.059 0.113 0.000 1.065 51 L HN 0.280 nan 8.230 nan 0.000 0.447 52 N N 1.621 120.511 118.700 0.316 0.000 2.419 52 N HA 0.146 4.885 4.740 -0.002 0.000 0.264 52 N C -0.112 175.398 175.510 -0.000 0.000 1.031 52 N CA -0.418 52.732 53.050 0.166 0.000 0.951 52 N CB 1.397 39.929 38.487 0.074 0.000 1.101 52 N HN -0.018 nan 8.380 nan 0.000 0.488 53 R N 2.781 123.104 120.500 -0.296 0.000 2.401 53 R HA 0.189 4.528 4.340 -0.002 0.000 0.299 53 R C -0.547 175.486 176.300 -0.445 0.000 1.064 53 R CA -0.054 55.529 56.100 -0.861 0.000 1.000 53 R CB 0.054 29.916 30.300 -0.731 0.000 0.973 53 R HN 0.409 nan 8.270 nan 0.000 0.438 54 I N 6.438 126.735 120.570 -0.455 0.000 2.312 54 I HA 0.210 4.379 4.170 -0.002 0.000 0.290 54 I C -0.875 175.147 176.117 -0.158 0.000 1.008 54 I CA -0.456 60.706 61.300 -0.229 0.000 1.226 54 I CB 0.599 38.502 38.000 -0.162 0.000 1.371 54 I HN 0.674 nan 8.210 nan 0.000 0.468 55 Y N 8.057 128.219 120.300 -0.230 0.000 2.441 55 Y HA 0.401 4.950 4.550 -0.001 0.000 0.345 55 Y C -0.660 175.146 175.900 -0.157 0.000 1.129 55 Y CA -0.771 57.216 58.100 -0.188 0.000 1.333 55 Y CB 0.567 38.914 38.460 -0.188 0.000 1.104 55 Y HN 0.663 nan 8.280 nan 0.000 0.551 56 R N 3.493 123.709 120.500 -0.475 0.000 2.533 56 R HA 0.619 4.958 4.340 -0.002 0.000 0.288 56 R C -1.765 174.267 176.300 -0.447 0.000 1.039 56 R CA -0.743 55.130 56.100 -0.379 0.000 0.909 56 R CB 0.792 30.931 30.300 -0.268 0.000 1.195 56 R HN 0.551 nan 8.270 nan 0.000 0.438 57 C N 4.252 123.324 119.300 -0.380 0.000 2.373 57 C HA 0.277 4.736 4.460 -0.002 0.000 0.354 57 C C 1.675 176.440 174.990 -0.375 0.000 1.249 57 C CA -0.370 58.438 59.018 -0.351 0.000 1.784 57 C CB 0.012 27.621 27.740 -0.218 0.000 2.408 57 C HN 0.797 nan 8.230 nan 0.000 0.542 58 V N 6.313 125.890 119.914 -0.562 0.000 2.535 58 V HA 0.125 4.244 4.120 -0.002 0.000 0.246 58 V C 0.801 176.662 176.094 -0.388 0.000 1.045 58 V CA 1.145 63.077 62.300 -0.614 0.000 1.058 58 V CB -0.426 30.659 31.823 -1.231 0.000 0.689 58 V HN 0.849 nan 8.190 nan 0.000 0.461 59 I N -1.117 119.285 120.570 -0.280 0.000 2.722 59 I HA 0.456 4.625 4.170 -0.002 0.000 0.292 59 I C -1.395 174.645 176.117 -0.128 0.000 1.267 59 I CA -0.629 60.525 61.300 -0.243 0.000 1.036 59 I CB 2.245 40.081 38.000 -0.274 0.000 1.281 59 I HN 0.262 nan 8.210 nan 0.000 0.423 60 H N 6.691 125.565 119.070 -0.328 0.000 2.689 60 H HA 0.562 5.117 4.556 -0.002 0.000 0.346 60 H C -1.954 173.217 175.328 -0.262 0.000 1.037 60 H CA -0.653 55.295 56.048 -0.166 0.000 1.234 60 H CB 1.373 31.074 29.762 -0.101 0.000 1.572 60 H HN 0.429 nan 8.280 nan 0.000 0.524 61 F N 3.101 123.328 119.950 0.461 0.000 2.495 61 F HA 0.298 4.824 4.527 -0.002 0.000 0.327 61 F C -0.088 176.035 175.800 0.538 0.000 1.103 61 F CA -0.669 57.565 58.000 0.389 0.000 0.949 61 F CB 1.645 40.797 39.000 0.254 0.000 1.142 61 F HN 0.500 nan 8.300 nan 0.000 0.457 62 D N 2.626 123.393 120.400 0.613 0.000 2.340 62 D HA 0.557 5.196 4.640 -0.002 0.000 0.243 62 D C -0.551 175.985 176.300 0.394 0.000 0.988 62 D CA -0.202 54.070 54.000 0.453 0.000 0.959 62 D CB 2.647 43.607 40.800 0.267 0.000 1.226 62 D HN 0.289 nan 8.370 nan 0.000 0.509 63 I N 0.982 121.718 120.570 0.277 0.000 2.410 63 I HA 0.263 4.432 4.170 -0.002 0.000 0.286 63 I C -0.301 175.877 176.117 0.100 0.000 1.009 63 I CA -0.538 60.908 61.300 0.242 0.000 1.111 63 I CB 1.125 39.286 38.000 0.268 0.000 1.262 63 I HN -0.076 nan 8.210 nan 0.000 0.443 64 K N 5.607 126.069 120.400 0.104 0.000 2.502 64 K HA 0.311 4.630 4.320 -0.002 0.000 0.254 64 K C -0.886 175.777 176.600 0.104 0.000 0.947 64 K CA -0.783 55.488 56.287 -0.027 0.000 0.834 64 K CB 1.506 33.790 32.500 -0.360 0.000 1.112 64 K HN 0.490 nan 8.250 nan 0.000 0.427 65 D N 2.157 122.595 120.400 0.064 0.000 2.751 65 D HA -0.209 4.430 4.640 -0.002 0.000 0.233 65 D C 0.836 177.208 176.300 0.121 0.000 1.149 65 D CA 1.811 55.861 54.000 0.084 0.000 0.682 65 D CB -0.988 39.869 40.800 0.095 0.000 1.068 65 D HN 1.121 nan 8.370 nan 0.000 0.429 66 G N -0.780 108.098 108.800 0.129 0.000 2.184 66 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.264 66 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.264 66 G C 0.333 175.410 174.900 0.295 0.000 0.975 66 G CA 0.888 46.081 45.100 0.155 0.000 0.642 66 G HN 0.493 nan 8.290 nan 0.000 0.536 67 K N -0.161 120.426 120.400 0.312 0.000 2.118 67 K HA 0.660 4.979 4.320 -0.002 0.000 0.254 67 K C 0.190 177.008 176.600 0.364 0.000 0.961 67 K CA -0.915 55.565 56.287 0.321 0.000 0.876 67 K CB 1.636 34.290 32.500 0.257 0.000 1.077 67 K HN 0.175 nan 8.250 nan 0.000 0.440 68 I N 2.129 122.814 120.570 0.191 0.000 2.337 68 I HA 0.109 4.278 4.170 -0.002 0.000 0.291 68 I C -0.724 175.561 176.117 0.279 0.000 1.046 68 I CA -0.455 60.961 61.300 0.193 0.000 1.324 68 I CB 0.287 38.242 38.000 -0.076 0.000 1.409 68 I HN 0.309 nan 8.210 nan 0.000 0.494 69 W N 7.311 128.691 121.300 0.133 0.000 2.316 69 W HA 0.361 5.021 4.660 -0.000 0.000 0.308 69 W C -0.304 176.296 176.519 0.135 0.000 1.106 69 W CA -0.693 56.708 57.345 0.093 0.000 1.262 69 W CB 0.832 30.327 29.460 0.058 0.000 1.233 69 W HN 0.240 nan 8.180 nan 0.000 0.447 70 L N 4.808 126.137 121.223 0.177 0.000 2.325 70 L HA 0.157 4.496 4.340 -0.002 0.000 0.284 70 L C 0.968 177.789 176.870 -0.081 0.000 1.089 70 L CA 0.649 55.470 54.840 -0.033 0.000 0.836 70 L CB 0.667 42.649 42.059 -0.127 0.000 1.184 70 L HN 0.474 nan 8.230 nan 0.000 0.444 71 Q N 2.845 122.552 119.800 -0.155 0.000 2.392 71 Q HA 0.163 4.502 4.340 -0.002 0.000 0.219 71 Q C -0.147 175.738 176.000 -0.190 0.000 0.895 71 Q CA 0.252 55.943 55.803 -0.187 0.000 0.929 71 Q CB 0.958 29.424 28.738 -0.452 0.000 1.077 71 Q HN 0.758 nan 8.270 nan 0.000 0.532 72 Q N 0.519 120.193 119.800 -0.209 0.000 2.352 72 Q HA 0.405 4.744 4.340 -0.002 0.000 0.270 72 Q C -2.005 173.854 176.000 -0.235 0.000 1.006 72 Q CA -0.414 55.283 55.803 -0.177 0.000 0.880 72 Q CB 1.488 30.152 28.738 -0.124 0.000 1.392 72 Q HN -0.025 nan 8.270 nan 0.000 0.401 73 N N 3.807 122.385 118.700 -0.204 0.000 2.629 73 N HA 0.267 5.006 4.740 -0.002 0.000 0.277 73 N C -1.227 174.185 175.510 -0.164 0.000 1.188 73 N CA -0.225 52.695 53.050 -0.216 0.000 0.835 73 N CB 0.836 39.201 38.487 -0.203 0.000 1.420 73 N HN 0.777 nan 8.380 nan 0.000 0.542 74 L N 0.949 122.062 121.223 -0.184 0.000 2.592 74 L HA 0.184 4.523 4.340 -0.002 0.000 0.227 74 L C 1.133 177.940 176.870 -0.104 0.000 1.127 74 L CA 0.175 54.927 54.840 -0.147 0.000 0.884 74 L CB -0.492 41.455 42.059 -0.186 0.000 1.065 74 L HN 0.603 nan 8.230 nan 0.000 0.457 75 T N -3.432 111.072 114.554 -0.084 0.000 2.824 75 T HA 0.123 4.472 4.350 -0.002 0.000 0.277 75 T C 0.594 175.308 174.700 0.024 0.000 0.975 75 T CA -0.468 61.638 62.100 0.010 0.000 0.966 75 T CB 1.293 70.220 68.868 0.099 0.000 1.054 75 T HN 0.192 nan 8.240 nan 0.000 0.533 76 D N -1.122 119.317 120.400 0.064 0.000 2.427 76 D HA 0.151 4.790 4.640 -0.002 0.000 0.224 76 D C 0.591 176.939 176.300 0.080 0.000 1.157 76 D CA -0.456 53.575 54.000 0.053 0.000 0.828 76 D CB -0.051 40.774 40.800 0.042 0.000 0.974 76 D HN 0.398 nan 8.370 nan 0.000 0.498 77 R N -0.151 120.424 120.500 0.124 0.000 2.705 77 R HA 0.415 4.754 4.340 -0.002 0.000 0.246 77 R C -0.201 176.164 176.300 0.109 0.000 1.142 77 R CA -0.836 55.359 56.100 0.159 0.000 1.114 77 R CB 0.425 30.916 30.300 0.318 0.000 1.256 77 R HN -0.057 nan 8.270 nan 0.000 0.536 78 N N 1.656 120.429 118.700 0.123 0.000 2.851 78 N HA 0.177 4.916 4.740 -0.002 0.000 0.248 78 N C -2.104 173.467 175.510 0.101 0.000 1.221 78 N CA -2.053 51.046 53.050 0.081 0.000 0.847 78 N CB 1.037 39.573 38.487 0.081 0.000 1.150 78 N HN 0.210 nan 8.380 nan 0.000 0.507 79 P HA -0.084 nan 4.420 nan 0.000 0.218 79 P C 1.060 178.434 177.300 0.122 0.000 1.148 79 P CA 0.851 64.049 63.100 0.165 0.000 0.822 79 P CB 0.345 32.141 31.700 0.160 0.000 0.784 80 A N 0.518 123.334 122.820 -0.007 0.000 1.877 80 A HA -0.202 4.118 4.320 -0.002 0.000 0.216 80 A C 2.275 179.866 177.584 0.012 0.000 1.186 80 A CA 1.549 53.496 52.037 -0.150 0.000 0.620 80 A CB -1.146 17.468 19.000 -0.644 0.000 0.822 80 A HN 0.046 nan 8.150 nan 0.000 0.443 81 E N 0.070 120.329 120.200 0.099 0.000 2.153 81 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 81 E C 1.905 178.560 176.600 0.092 0.000 0.988 81 E CA 1.265 57.748 56.400 0.140 0.000 0.811 81 E CB -0.321 29.458 29.700 0.132 0.000 0.746 81 E HN 0.787 nan 8.360 nan 0.000 0.466 82 E N 0.368 120.621 120.200 0.089 0.000 2.072 82 E HA -0.106 4.244 4.350 -0.002 0.000 0.191 82 E C 2.297 178.920 176.600 0.038 0.000 0.985 82 E CA 0.591 57.038 56.400 0.078 0.000 0.801 82 E CB -0.105 29.672 29.700 0.129 0.000 0.750 82 E HN 0.181 nan 8.360 nan 0.000 0.452 83 L N 0.892 122.123 121.223 0.014 0.000 2.042 83 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 83 L C 1.388 178.238 176.870 -0.034 0.000 1.076 83 L CA 0.407 55.213 54.840 -0.057 0.000 0.749 83 L CB -0.461 41.515 42.059 -0.137 0.000 0.893 83 L HN -0.022 nan 8.230 nan 0.000 0.432 88 V N 2.767 122.670 119.914 -0.018 0.000 2.455 88 V HA 0.333 4.452 4.120 -0.002 0.000 0.273 88 V C -1.860 174.221 176.094 -0.021 0.000 1.045 88 V CA -1.490 60.761 62.300 -0.081 0.000 0.976 88 V CB 1.247 32.898 31.823 -0.286 0.000 0.993 88 V HN 0.056 nan 8.190 nan 0.000 0.475 89 P HA 0.166 nan 4.420 nan 0.000 0.265 89 P C 0.779 178.099 177.300 0.034 0.000 1.193 89 P CA -0.052 63.070 63.100 0.037 0.000 0.765 89 P CB 0.520 32.259 31.700 0.065 0.000 0.823 90 R N 2.642 123.168 120.500 0.043 0.000 2.117 90 R HA -0.183 4.156 4.340 -0.002 0.000 0.243 90 R C 1.836 178.185 176.300 0.081 0.000 1.143 90 R CA 1.521 57.673 56.100 0.087 0.000 0.968 90 R CB -0.274 29.981 30.300 -0.076 0.000 0.863 90 R HN 0.648 nan 8.270 nan 0.000 0.444 91 E N 0.394 120.610 120.200 0.026 0.000 2.418 91 E HA -0.151 4.198 4.350 -0.002 0.000 0.197 91 E C 0.143 176.758 176.600 0.025 0.000 1.026 91 E CA 1.013 57.422 56.400 0.015 0.000 0.862 91 E CB 0.054 29.757 29.700 0.005 0.000 0.799 91 E HN 0.217 nan 8.360 nan 0.000 0.518 92 D N 0.694 121.115 120.400 0.035 0.000 2.368 92 D HA 0.293 4.932 4.640 -0.002 0.000 0.218 92 D C -0.103 176.173 176.300 -0.039 0.000 1.112 92 D CA -0.031 53.992 54.000 0.038 0.000 0.834 92 D CB 0.322 41.187 40.800 0.108 0.000 0.953 92 D HN 0.223 nan 8.370 nan 0.000 0.505 93 I N 0.782 121.327 120.570 -0.042 0.000 2.378 93 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 93 I C -0.434 175.572 176.117 -0.186 0.000 0.992 93 I CA -0.852 60.383 61.300 -0.108 0.000 1.154 93 I CB 2.366 40.297 38.000 -0.114 0.000 1.315 93 I HN -0.388 nan 8.210 nan 0.000 0.448 94 V N 7.155 126.844 119.914 -0.375 0.000 2.417 94 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 94 V C 0.212 175.992 176.094 -0.523 0.000 1.024 94 V CA -0.656 61.258 62.300 -0.644 0.000 0.861 94 V CB 1.800 32.737 31.823 -1.477 0.000 0.985 94 V HN 0.493 nan 8.190 nan 0.000 0.436 95 L N 4.726 125.718 121.223 -0.385 0.000 2.395 95 L HA 0.248 4.587 4.340 -0.002 0.000 0.268 95 L C 1.816 178.542 176.870 -0.239 0.000 1.223 95 L CA 0.071 54.748 54.840 -0.271 0.000 1.093 95 L CB 0.027 41.971 42.059 -0.191 0.000 1.349 95 L HN 0.904 nan 8.230 nan 0.000 0.427 96 G N 2.750 111.448 108.800 -0.171 0.000 2.448 96 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 96 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 96 G C 1.338 176.241 174.900 0.005 0.000 1.127 96 G CA 0.344 45.469 45.100 0.042 0.000 0.766 96 G HN 0.694 nan 8.290 nan 0.000 0.552 97 L N -1.988 119.201 121.223 -0.057 0.000 2.610 97 L HA 0.348 4.687 4.340 -0.002 0.000 0.232 97 L C 0.491 177.325 176.870 -0.060 0.000 1.149 97 L CA 0.105 54.907 54.840 -0.063 0.000 0.872 97 L CB -0.073 41.930 42.059 -0.093 0.000 0.992 97 L HN 0.122 nan 8.230 nan 0.000 0.447 98 Q N 1.041 120.795 119.800 -0.076 0.000 2.345 98 Q HA 0.675 5.014 4.340 -0.002 0.000 0.268 98 Q C -0.273 175.674 176.000 -0.087 0.000 1.054 98 Q CA -0.645 55.109 55.803 -0.081 0.000 0.835 98 Q CB 2.404 31.079 28.738 -0.104 0.000 1.339 98 Q HN 0.361 nan 8.270 nan 0.000 0.447 99 A N 2.511 125.281 122.820 -0.083 0.000 2.520 99 A HA 0.117 4.436 4.320 -0.002 0.000 0.235 99 A C -1.704 175.813 177.584 -0.111 0.000 1.065 99 A CA -0.836 51.183 52.037 -0.031 0.000 0.764 99 A CB -0.266 18.811 19.000 0.128 0.000 1.002 99 A HN 0.536 nan 8.150 nan 0.000 0.502 100 P HA -0.225 nan 4.420 nan 0.000 0.216 100 P C 1.174 178.456 177.300 -0.030 0.000 1.153 100 P CA 2.124 65.224 63.100 0.000 0.000 0.858 100 P CB -0.210 31.540 31.700 0.084 0.000 0.789 101 Y N -0.077 120.252 120.300 0.047 0.000 2.403 101 Y HA -0.041 4.508 4.550 -0.001 0.000 0.291 101 Y C 1.945 177.927 175.900 0.137 0.000 1.143 101 Y CA 1.146 59.295 58.100 0.082 0.000 1.257 101 Y CB -0.972 37.540 38.460 0.087 0.000 0.984 101 Y HN -0.137 nan 8.280 nan 0.000 0.550 102 K N 0.544 120.441 120.400 -0.839 0.000 2.361 102 K HA 0.083 4.402 4.320 -0.002 0.000 0.196 102 K C 1.981 178.457 176.600 -0.207 0.000 1.039 102 K CA 0.170 56.132 56.287 -0.543 0.000 1.001 102 K CB 0.079 32.155 32.500 -0.708 0.000 0.795 102 K HN 0.298 nan 8.250 nan 0.000 0.495 103 R N 0.741 121.101 120.500 -0.233 0.000 2.096 103 R HA -0.174 4.165 4.340 -0.002 0.000 0.235 103 R C 2.261 178.427 176.300 -0.223 0.000 1.127 103 R CA 1.855 57.835 56.100 -0.201 0.000 0.968 103 R CB -0.190 29.978 30.300 -0.219 0.000 0.861 103 R HN 0.414 nan 8.270 nan 0.000 0.440 104 Q N -0.506 119.080 119.800 -0.356 0.000 2.437 104 Q HA -0.138 4.201 4.340 -0.002 0.000 0.210 104 Q C 0.322 175.968 176.000 -0.591 0.000 0.972 104 Q CA 1.284 56.782 55.803 -0.509 0.000 0.903 104 Q CB 0.101 28.457 28.738 -0.637 0.000 0.967 104 Q HN 0.422 nan 8.270 nan 0.000 0.486 105 Y N 1.256 121.518 120.300 -0.063 0.000 2.531 105 Y HA 0.208 4.756 4.550 -0.003 0.000 0.249 105 Y C 0.916 176.779 175.900 -0.062 0.000 1.168 105 Y CA -0.121 57.948 58.100 -0.052 0.000 1.226 105 Y CB 0.379 38.818 38.460 -0.035 0.000 1.177 105 Y HN 0.178 nan 8.280 nan 0.000 0.527 106 T N -3.322 111.237 114.554 0.008 0.000 2.810 106 T HA 0.100 4.450 4.350 -0.002 0.000 0.277 106 T C 0.863 175.512 174.700 -0.085 0.000 0.973 106 T CA -0.469 61.631 62.100 0.000 0.000 0.949 106 T CB 0.960 69.860 68.868 0.054 0.000 1.075 106 T HN -0.022 nan 8.240 nan 0.000 0.537 107 D N -0.508 119.771 120.400 -0.203 0.000 2.348 107 D HA 0.122 4.761 4.640 -0.002 0.000 0.216 107 D C 0.308 176.184 176.300 -0.707 0.000 0.970 107 D CA 0.934 54.632 54.000 -0.503 0.000 0.889 107 D CB -0.074 40.307 40.800 -0.698 0.000 0.912 107 D HN 0.557 nan 8.370 nan 0.000 0.524 108 Y N -0.035 120.218 120.300 -0.078 0.000 3.288 108 Y HA 0.558 5.108 4.550 0.000 0.000 0.346 108 Y C 1.553 177.383 175.900 -0.118 0.000 1.333 108 Y CA -0.673 57.369 58.100 -0.096 0.000 0.853 108 Y CB -0.167 38.226 38.460 -0.111 0.000 1.155 108 Y HN -0.231 nan 8.280 nan 0.000 0.862 109 G N -0.679 108.144 108.800 0.038 0.000 3.015 109 G HA2 0.590 4.549 3.960 -0.002 0.000 0.281 109 G HA3 0.590 4.549 3.960 -0.002 0.000 0.281 109 G C -1.494 173.316 174.900 -0.151 0.000 1.386 109 G CA -0.410 44.652 45.100 -0.064 0.000 0.959 109 G HN 0.608 nan 8.290 nan 0.000 0.522 110 V N -3.127 116.704 119.914 -0.137 0.000 3.141 110 V HA 0.928 5.047 4.120 -0.002 0.000 0.312 110 V C 0.746 176.793 176.094 -0.079 0.000 1.157 110 V CA -0.492 61.712 62.300 -0.159 0.000 1.041 110 V CB 0.991 32.745 31.823 -0.116 0.000 1.071 110 V HN 1.667 nan 8.190 nan 0.000 0.441 111 A N 0.000 122.824 122.820 0.007 0.000 2.254 111 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 111 A CA 0.000 52.149 52.037 0.186 0.000 0.836 111 A CB 0.000 19.202 19.000 0.336 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486