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 3l5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.332 177.300 0.053 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 2 M N 2.394 122.066 119.600 0.120 0.000 2.213 2 M HA 0.656 5.137 4.480 0.001 0.000 0.286 2 M C -2.049 174.403 176.300 0.254 0.000 1.008 2 M CA -0.640 54.752 55.300 0.153 0.000 0.937 2 M CB 1.566 34.226 32.600 0.100 0.000 1.600 2 M HN 0.393 nan 8.290 nan 0.000 0.450 3 F N 6.793 126.778 119.950 0.059 0.000 2.467 3 F HA 0.689 5.217 4.527 0.001 0.000 0.336 3 F C -1.567 174.271 175.800 0.062 0.000 1.123 3 F CA -0.870 57.157 58.000 0.045 0.000 0.964 3 F CB 1.068 40.058 39.000 -0.017 0.000 1.136 3 F HN 0.392 nan 8.300 nan 0.000 0.447 4 I N 7.215 127.360 120.570 -0.708 0.000 2.465 4 I HA 0.417 4.588 4.170 0.001 0.000 0.291 4 I C -0.942 174.656 176.117 -0.865 0.000 1.014 4 I CA -0.989 59.966 61.300 -0.575 0.000 1.093 4 I CB 1.422 39.258 38.000 -0.273 0.000 1.267 4 I HN 0.261 nan 8.210 nan 0.000 0.431 5 V N 6.427 125.995 119.914 -0.577 0.000 2.378 5 V HA 0.412 4.533 4.120 0.001 0.000 0.288 5 V C -0.077 175.906 176.094 -0.185 0.000 1.016 5 V CA -0.739 61.370 62.300 -0.318 0.000 0.840 5 V CB 1.706 33.505 31.823 -0.040 0.000 0.994 5 V HN 0.651 nan 8.190 nan 0.000 0.431 6 N N 2.776 121.397 118.700 -0.131 0.000 2.408 6 N HA 0.555 5.296 4.740 0.001 0.000 0.280 6 N C -0.506 174.992 175.510 -0.019 0.000 1.002 6 N CA -0.177 52.824 53.050 -0.082 0.000 0.907 6 N CB 2.437 40.880 38.487 -0.074 0.000 1.161 6 N HN 0.664 nan 8.380 nan 0.000 0.488 7 T N 0.018 114.568 114.554 -0.008 0.000 2.868 7 T HA 0.198 4.548 4.350 0.001 0.000 0.306 7 T C 0.379 175.081 174.700 0.002 0.000 1.224 7 T CA -0.703 61.401 62.100 0.007 0.000 1.012 7 T CB 0.817 69.691 68.868 0.010 0.000 1.221 7 T HN 0.555 nan 8.240 nan 0.000 0.499 8 N N 1.948 120.650 118.700 0.004 0.000 2.398 8 N HA 0.053 4.794 4.740 0.001 0.000 0.188 8 N C 0.459 175.964 175.510 -0.008 0.000 1.122 8 N CA 0.017 53.068 53.050 0.001 0.000 0.866 8 N CB -0.414 38.078 38.487 0.007 0.000 0.970 8 N HN 0.325 nan 8.380 nan 0.000 0.462 9 V N 3.293 123.197 119.914 -0.017 0.000 2.694 9 V HA 0.087 4.208 4.120 0.001 0.000 0.306 9 V C -1.765 174.314 176.094 -0.025 0.000 1.054 9 V CA -0.952 61.331 62.300 -0.029 0.000 1.161 9 V CB 0.440 32.233 31.823 -0.049 0.000 0.916 9 V HN 0.232 nan 8.190 nan 0.000 0.490 10 P HA 0.091 nan 4.420 nan 0.000 0.272 10 P C 0.524 177.811 177.300 -0.022 0.000 1.223 10 P CA -0.299 62.790 63.100 -0.018 0.000 0.784 10 P CB 0.728 32.417 31.700 -0.017 0.000 0.923 11 R N 2.379 122.874 120.500 -0.009 0.000 2.127 11 R HA -0.152 4.189 4.340 0.001 0.000 0.238 11 R C 1.935 178.228 176.300 -0.012 0.000 1.134 11 R CA 1.810 57.908 56.100 -0.003 0.000 0.975 11 R CB -0.800 29.507 30.300 0.011 0.000 0.865 11 R HN 0.543 nan 8.270 nan 0.000 0.447 12 A N -0.250 122.562 122.820 -0.014 0.000 2.067 12 A HA -0.040 4.280 4.320 0.001 0.000 0.219 12 A C 1.893 179.458 177.584 -0.033 0.000 1.158 12 A CA 1.403 53.430 52.037 -0.016 0.000 0.661 12 A CB -0.111 18.882 19.000 -0.012 0.000 0.801 12 A HN 0.359 nan 8.150 nan 0.000 0.452 13 S N -0.536 115.135 115.700 -0.048 0.000 2.603 13 S HA 0.122 4.592 4.470 0.001 0.000 0.220 13 S C 0.427 174.954 174.600 -0.123 0.000 0.967 13 S CA -0.026 58.130 58.200 -0.074 0.000 0.920 13 S CB -0.131 63.025 63.200 -0.074 0.000 0.773 13 S HN 0.239 nan 8.310 nan 0.000 0.529 14 V N 5.319 125.165 119.914 -0.114 0.000 2.408 14 V HA 0.224 4.345 4.120 0.001 0.000 0.267 14 V C -1.885 174.149 176.094 -0.100 0.000 1.047 14 V CA -1.855 60.340 62.300 -0.175 0.000 0.937 14 V CB 0.362 32.136 31.823 -0.081 0.000 0.999 14 V HN 0.213 nan 8.190 nan 0.000 0.472 15 P HA 0.225 nan 4.420 nan 0.000 0.278 15 P C -0.555 176.776 177.300 0.052 0.000 1.238 15 P CA -0.597 62.485 63.100 -0.030 0.000 0.794 15 P CB 0.730 32.408 31.700 -0.038 0.000 0.955 16 D N 0.945 121.374 120.400 0.049 0.000 2.533 16 D HA 0.209 4.849 4.640 0.001 0.000 0.236 16 D C 1.631 177.988 176.300 0.095 0.000 1.137 16 D CA 2.003 56.044 54.000 0.067 0.000 0.867 16 D CB -0.079 40.748 40.800 0.044 0.000 1.170 16 D HN 0.733 nan 8.370 nan 0.000 0.474 17 G N 1.771 110.638 108.800 0.112 0.000 2.194 17 G HA2 -0.350 3.611 3.960 0.001 0.000 0.236 17 G HA3 -0.350 3.611 3.960 0.001 0.000 0.236 17 G C 0.883 175.881 174.900 0.164 0.000 0.987 17 G CA 0.169 45.336 45.100 0.111 0.000 0.635 17 G HN 0.462 nan 8.290 nan 0.000 0.520 18 F N 1.424 121.393 119.950 0.032 0.000 2.102 18 F HA 0.196 4.724 4.527 0.001 0.000 0.298 18 F C 2.532 178.363 175.800 0.052 0.000 1.105 18 F CA 2.067 60.091 58.000 0.041 0.000 1.239 18 F CB -0.398 38.630 39.000 0.047 0.000 0.991 18 F HN 0.199 nan 8.300 nan 0.000 0.474 19 L N -0.929 120.313 121.223 0.032 0.000 2.083 19 L HA -0.230 4.111 4.340 0.001 0.000 0.209 19 L C 2.460 179.287 176.870 -0.071 0.000 1.083 19 L CA 1.451 56.252 54.840 -0.064 0.000 0.752 19 L CB -0.874 41.206 42.059 0.034 0.000 0.899 19 L HN 0.075 nan 8.230 nan 0.000 0.433 20 S N -0.745 114.943 115.700 -0.020 0.000 2.387 20 S HA -0.192 4.278 4.470 0.001 0.000 0.226 20 S C 1.859 176.434 174.600 -0.041 0.000 1.026 20 S CA 1.066 59.255 58.200 -0.017 0.000 0.972 20 S CB -0.059 63.148 63.200 0.010 0.000 0.814 20 S HN 0.418 nan 8.310 nan 0.000 0.477 21 E N 1.113 121.284 120.200 -0.048 0.000 2.072 21 E HA -0.096 4.255 4.350 0.001 0.000 0.191 21 E C 1.918 178.443 176.600 -0.125 0.000 0.985 21 E CA 0.765 57.132 56.400 -0.055 0.000 0.801 21 E CB -0.122 29.575 29.700 -0.004 0.000 0.750 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 L N 0.347 121.431 121.223 -0.231 0.000 2.017 22 L HA -0.175 4.166 4.340 0.001 0.000 0.208 22 L C 2.663 179.435 176.870 -0.164 0.000 1.073 22 L CA 1.597 56.277 54.840 -0.267 0.000 0.745 22 L CB -0.596 41.254 42.059 -0.348 0.000 0.894 22 L HN 0.206 nan 8.230 nan 0.000 0.432 23 T N -0.891 113.600 114.554 -0.106 0.000 2.684 23 T HA -0.258 4.092 4.350 0.001 0.000 0.267 23 T C 1.905 176.572 174.700 -0.055 0.000 1.036 23 T CA 1.490 63.555 62.100 -0.059 0.000 1.148 23 T CB -0.188 68.661 68.868 -0.031 0.000 0.863 23 T HN 0.388 nan 8.240 nan 0.000 0.436 24 Q N 0.106 119.874 119.800 -0.052 0.000 2.083 24 Q HA -0.042 4.299 4.340 0.001 0.000 0.198 24 Q C 2.701 178.675 176.000 -0.043 0.000 0.969 24 Q CA 0.811 56.593 55.803 -0.036 0.000 0.838 24 Q CB -0.040 28.684 28.738 -0.023 0.000 0.900 24 Q HN 0.383 nan 8.270 nan 0.000 0.436 25 Q N 0.374 120.136 119.800 -0.063 0.000 2.172 25 Q HA -0.037 4.303 4.340 0.001 0.000 0.200 25 Q C 2.086 178.041 176.000 -0.076 0.000 0.964 25 Q CA 0.930 56.697 55.803 -0.061 0.000 0.855 25 Q CB -0.014 28.682 28.738 -0.070 0.000 0.918 25 Q HN 0.405 nan 8.270 nan 0.000 0.444 26 L N -0.018 121.134 121.223 -0.118 0.000 2.156 26 L HA -0.071 4.270 4.340 0.001 0.000 0.208 26 L C 2.330 179.147 176.870 -0.089 0.000 1.095 26 L CA 0.780 55.533 54.840 -0.145 0.000 0.770 26 L CB -0.487 41.457 42.059 -0.192 0.000 0.914 26 L HN 0.093 nan 8.230 nan 0.000 0.439 27 A N -0.556 122.230 122.820 -0.057 0.000 1.877 27 A HA -0.216 4.105 4.320 0.001 0.000 0.216 27 A C 2.256 179.829 177.584 -0.018 0.000 1.186 27 A CA 1.253 53.272 52.037 -0.030 0.000 0.620 27 A CB -0.362 18.629 19.000 -0.015 0.000 0.822 27 A HN 0.349 nan 8.150 nan 0.000 0.443 28 Q N -0.447 119.344 119.800 -0.014 0.000 2.030 28 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 28 Q C 2.457 178.469 176.000 0.021 0.000 0.986 28 Q CA 1.895 57.698 55.803 0.000 0.000 0.843 28 Q CB -0.831 27.906 28.738 -0.002 0.000 0.904 28 Q HN 0.650 nan 8.270 nan 0.000 0.420 29 A N 0.733 123.576 122.820 0.037 0.000 1.969 29 A HA -0.124 4.197 4.320 0.001 0.000 0.218 29 A C 2.202 179.910 177.584 0.207 0.000 1.169 29 A CA 2.095 54.209 52.037 0.130 0.000 0.635 29 A CB -0.568 18.546 19.000 0.190 0.000 0.810 29 A HN 0.546 nan 8.150 nan 0.000 0.445 30 T N -5.033 109.578 114.554 0.095 0.000 3.057 30 T HA 0.392 4.743 4.350 0.001 0.000 0.254 30 T C 1.433 176.154 174.700 0.035 0.000 1.094 30 T CA 1.122 63.273 62.100 0.086 0.000 1.088 30 T CB 0.083 68.922 68.868 -0.048 0.000 0.934 30 T HN 1.675 nan 8.240 nan 0.000 0.497 31 G N 1.802 110.611 108.800 0.014 0.000 2.143 31 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 31 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 31 G C -0.090 174.793 174.900 -0.029 0.000 0.991 31 G CA 0.242 45.338 45.100 -0.005 0.000 0.689 31 G HN 0.676 nan 8.290 nan 0.000 0.522 32 K N 0.831 121.207 120.400 -0.039 0.000 2.118 32 K HA 0.509 4.830 4.320 0.001 0.000 0.254 32 K C -2.427 174.160 176.600 -0.021 0.000 0.961 32 K CA -1.935 54.314 56.287 -0.063 0.000 0.876 32 K CB 1.985 34.423 32.500 -0.103 0.000 1.077 32 K HN 0.053 nan 8.250 nan 0.000 0.440 33 P HA 0.074 nan 4.420 nan 0.000 0.269 33 P C -2.302 175.052 177.300 0.089 0.000 1.209 33 P CA -1.223 61.917 63.100 0.067 0.000 0.776 33 P CB 0.168 31.948 31.700 0.133 0.000 0.876 34 P HA -0.134 nan 4.420 nan 0.000 0.222 34 P C 1.608 178.927 177.300 0.031 0.000 1.147 34 P CA 1.288 64.407 63.100 0.031 0.000 0.790 34 P CB -0.044 31.665 31.700 0.015 0.000 0.780 35 Q N -1.651 118.175 119.800 0.043 0.000 2.369 35 Q HA -0.134 4.207 4.340 0.001 0.000 0.206 35 Q C 0.796 176.693 176.000 -0.172 0.000 0.963 35 Q CA 1.081 56.851 55.803 -0.055 0.000 0.894 35 Q CB -0.182 28.507 28.738 -0.082 0.000 0.965 35 Q HN 0.305 nan 8.270 nan 0.000 0.475 36 Y N -0.573 119.689 120.300 -0.063 0.000 2.458 36 Y HA 0.192 4.743 4.550 0.001 0.000 0.256 36 Y C 0.076 175.921 175.900 -0.092 0.000 1.159 36 Y CA -0.599 57.431 58.100 -0.116 0.000 1.261 36 Y CB 0.917 39.263 38.460 -0.190 0.000 1.119 36 Y HN 0.029 nan 8.280 nan 0.000 0.524 37 I N 1.391 121.996 120.570 0.058 0.000 2.352 37 I HA 0.300 4.470 4.170 0.001 0.000 0.290 37 I C 0.401 176.536 176.117 0.031 0.000 1.036 37 I CA -0.576 60.743 61.300 0.031 0.000 1.336 37 I CB 0.265 38.270 38.000 0.009 0.000 1.407 37 I HN -0.024 nan 8.210 nan 0.000 0.497 38 A N 7.113 129.962 122.820 0.049 0.000 2.330 38 A HA 0.787 5.108 4.320 0.001 0.000 0.327 38 A C -0.586 177.056 177.584 0.097 0.000 1.155 38 A CA -0.462 51.610 52.037 0.059 0.000 0.803 38 A CB 1.380 20.415 19.000 0.058 0.000 1.208 38 A HN 0.451 nan 8.150 nan 0.000 0.477 39 V N 2.393 122.364 119.914 0.095 0.000 2.789 39 V HA 0.503 4.624 4.120 0.001 0.000 0.311 39 V C -0.645 175.545 176.094 0.161 0.000 1.073 39 V CA -0.463 61.924 62.300 0.145 0.000 0.921 39 V CB 2.006 33.894 31.823 0.108 0.000 1.009 39 V HN 1.024 nan 8.190 nan 0.000 0.426 40 H N 2.422 121.504 119.070 0.021 0.000 3.096 40 H HA 0.709 5.266 4.556 0.002 0.000 0.335 40 H C -2.049 173.272 175.328 -0.011 0.000 0.990 40 H CA -0.504 55.543 56.048 -0.002 0.000 1.393 40 H CB 2.052 31.798 29.762 -0.026 0.000 1.742 40 H HN 0.464 nan 8.280 nan 0.000 0.501 41 V N 6.292 126.335 119.914 0.215 0.000 2.409 41 V HA 0.237 4.358 4.120 0.001 0.000 0.291 41 V C -0.378 175.754 176.094 0.064 0.000 1.020 41 V CA -0.720 61.644 62.300 0.107 0.000 0.848 41 V CB 1.618 33.592 31.823 0.251 0.000 0.990 41 V HN 0.532 nan 8.190 nan 0.000 0.430 42 V N 7.728 127.606 119.914 -0.060 0.000 2.289 42 V HA 0.372 4.492 4.120 0.001 0.000 0.272 42 V C -2.075 174.013 176.094 -0.010 0.000 1.026 42 V CA -1.386 60.887 62.300 -0.046 0.000 0.807 42 V CB 1.354 33.087 31.823 -0.149 0.000 1.044 42 V HN 0.703 nan 8.190 nan 0.000 0.443 43 P HA 0.348 nan 4.420 nan 0.000 0.282 43 P C -0.220 177.084 177.300 0.007 0.000 1.287 43 P CA -0.040 63.067 63.100 0.011 0.000 0.792 43 P CB 0.753 32.462 31.700 0.015 0.000 1.163 44 D N -2.750 117.651 120.400 0.002 0.000 2.945 44 D HA -0.111 4.530 4.640 0.001 0.000 0.225 44 D C -0.123 176.180 176.300 0.004 0.000 1.158 44 D CA 1.032 55.034 54.000 0.003 0.000 0.805 44 D CB -0.881 39.923 40.800 0.007 0.000 1.098 44 D HN 0.390 nan 8.370 nan 0.000 0.426 45 Q N 0.017 119.819 119.800 0.003 0.000 2.299 45 Q HA 0.387 4.728 4.340 0.001 0.000 0.246 45 Q C 0.362 176.367 176.000 0.008 0.000 0.935 45 Q CA -0.642 55.164 55.803 0.005 0.000 0.887 45 Q CB 1.280 30.019 28.738 0.001 0.000 1.223 45 Q HN 0.243 nan 8.270 nan 0.000 0.439 46 L N 4.746 125.974 121.223 0.009 0.000 2.312 46 L HA 0.303 4.644 4.340 0.001 0.000 0.287 46 L C -0.563 176.317 176.870 0.016 0.000 1.091 46 L CA 0.543 55.390 54.840 0.012 0.000 0.846 46 L CB -0.458 41.606 42.059 0.010 0.000 1.219 46 L HN 0.622 nan 8.230 nan 0.000 0.439 47 M N 3.638 123.252 119.600 0.023 0.000 2.622 47 M HA 0.960 5.441 4.480 0.001 0.000 0.276 47 M C -1.359 174.968 176.300 0.044 0.000 1.265 47 M CA -0.775 54.545 55.300 0.033 0.000 0.850 47 M CB 1.966 34.591 32.600 0.043 0.000 1.720 47 M HN 0.351 nan 8.290 nan 0.000 0.465 48 A N 1.063 123.915 122.820 0.053 0.000 2.498 48 A HA 0.923 5.244 4.320 0.001 0.000 0.298 48 A C -2.201 175.452 177.584 0.114 0.000 1.075 48 A CA -0.538 51.543 52.037 0.073 0.000 0.714 48 A CB 1.895 20.922 19.000 0.044 0.000 1.299 48 A HN 0.823 nan 8.150 nan 0.000 0.407 49 F N 1.111 121.043 119.950 -0.029 0.000 2.539 49 F HA 0.549 5.078 4.527 0.004 0.000 0.328 49 F C 0.958 176.732 175.800 -0.042 0.000 1.148 49 F CA 0.262 58.230 58.000 -0.053 0.000 0.940 49 F CB 1.793 40.728 39.000 -0.109 0.000 1.194 49 F HN 1.501 nan 8.300 nan 0.000 0.438 50 G N 3.167 112.009 108.800 0.070 0.000 2.179 50 G HA2 0.024 3.985 3.960 0.001 0.000 0.257 50 G HA3 0.024 3.985 3.960 0.001 0.000 0.257 50 G C 1.127 176.069 174.900 0.069 0.000 1.010 50 G CA 0.691 45.851 45.100 0.100 0.000 0.736 50 G HN 2.227 nan 8.290 nan 0.000 0.513 51 G N -1.903 106.924 108.800 0.046 0.000 2.179 51 G HA2 0.056 4.017 3.960 0.001 0.000 0.260 51 G HA3 0.056 4.017 3.960 0.001 0.000 0.260 51 G C 0.527 175.453 174.900 0.043 0.000 0.977 51 G CA 1.505 46.626 45.100 0.035 0.000 0.641 51 G HN 2.303 nan 8.290 nan 0.000 0.533 52 S N -0.383 115.356 115.700 0.065 0.000 2.501 52 S HA 0.684 5.155 4.470 0.001 0.000 0.301 52 S C 1.184 175.816 174.600 0.052 0.000 1.096 52 S CA 0.737 58.967 58.200 0.050 0.000 1.063 52 S CB 1.708 64.934 63.200 0.044 0.000 1.042 52 S HN 1.348 nan 8.310 nan 0.000 0.494 53 S N 2.347 118.065 115.700 0.031 0.000 2.614 53 S HA 0.278 4.749 4.470 0.001 0.000 0.230 53 S C 0.196 174.802 174.600 0.011 0.000 0.952 53 S CA -0.530 57.685 58.200 0.025 0.000 0.949 53 S CB -0.441 62.769 63.200 0.017 0.000 0.786 53 S HN 0.802 nan 8.310 nan 0.000 0.478 54 E N 2.524 122.726 120.200 0.003 0.000 2.442 54 E HA 0.145 4.496 4.350 0.001 0.000 0.260 54 E C -2.493 174.090 176.600 -0.028 0.000 1.148 54 E CA -1.710 54.679 56.400 -0.018 0.000 0.976 54 E CB -0.095 29.587 29.700 -0.030 0.000 0.967 54 E HN 0.221 nan 8.360 nan 0.000 0.454 55 P HA -0.093 nan 4.420 nan 0.000 0.264 55 P C -0.769 176.484 177.300 -0.078 0.000 1.183 55 P CA 0.258 63.328 63.100 -0.049 0.000 0.763 55 P CB 0.233 31.900 31.700 -0.054 0.000 0.807 56 C N 0.935 120.201 119.300 -0.056 0.000 3.321 56 C HA 0.940 5.401 4.460 0.001 0.000 0.329 56 C C -1.184 173.798 174.990 -0.013 0.000 1.394 56 C CA -1.030 57.938 59.018 -0.083 0.000 1.291 56 C CB 1.202 28.929 27.740 -0.021 0.000 1.606 56 C HN 0.665 nan 8.230 nan 0.000 0.463 57 A N 0.984 123.809 122.820 0.007 0.000 2.486 57 A HA 0.853 5.174 4.320 0.001 0.000 0.300 57 A C -1.503 176.148 177.584 0.111 0.000 1.048 57 A CA -0.501 51.569 52.037 0.054 0.000 0.696 57 A CB 1.067 20.102 19.000 0.057 0.000 1.278 57 A HN 1.109 nan 8.150 nan 0.000 0.405 58 L N 1.553 122.833 121.223 0.094 0.000 2.349 58 L HA 0.579 4.920 4.340 0.001 0.000 0.278 58 L C -0.798 176.085 176.870 0.021 0.000 0.996 58 L CA -0.498 54.412 54.840 0.116 0.000 0.825 58 L CB 1.507 43.633 42.059 0.113 0.000 1.243 58 L HN 0.789 nan 8.230 nan 0.000 0.412 59 C N 0.940 120.248 119.300 0.014 0.000 2.913 59 C HA 0.890 5.351 4.460 0.001 0.000 0.322 59 C C 0.094 175.018 174.990 -0.111 0.000 1.292 59 C CA -0.778 58.166 59.018 -0.123 0.000 1.649 59 C CB 2.051 29.755 27.740 -0.061 0.000 2.139 59 C HN 0.860 nan 8.230 nan 0.000 0.475 60 S N 0.395 115.987 115.700 -0.180 0.000 2.546 60 S HA 0.809 5.279 4.470 0.001 0.000 0.274 60 S C -1.533 173.082 174.600 0.025 0.000 1.121 60 S CA -0.582 57.583 58.200 -0.057 0.000 0.887 60 S CB 1.560 64.844 63.200 0.141 0.000 1.094 60 S HN 0.788 nan 8.310 nan 0.000 0.474 61 L N 2.160 123.391 121.223 0.013 0.000 2.376 61 L HA 0.646 4.987 4.340 0.001 0.000 0.275 61 L C -1.657 175.286 176.870 0.121 0.000 0.987 61 L CA -0.197 54.751 54.840 0.180 0.000 0.828 61 L CB 1.200 43.375 42.059 0.193 0.000 1.249 61 L HN 0.945 nan 8.230 nan 0.000 0.409 62 H N 2.527 121.719 119.070 0.203 0.000 2.459 62 H HA 0.785 5.341 4.556 0.001 0.000 0.332 62 H C -0.682 174.704 175.328 0.097 0.000 1.094 62 H CA -0.261 55.901 56.048 0.189 0.000 1.224 62 H CB 1.800 31.626 29.762 0.108 0.000 1.449 62 H HN 0.571 nan 8.280 nan 0.000 0.484 63 S N 2.440 118.249 115.700 0.181 0.000 2.536 63 S HA 0.395 4.866 4.470 0.001 0.000 0.271 63 S C -0.726 173.897 174.600 0.038 0.000 1.134 63 S CA -0.802 57.437 58.200 0.065 0.000 0.897 63 S CB 0.670 63.891 63.200 0.035 0.000 1.094 63 S HN 0.569 nan 8.310 nan 0.000 0.473 64 I N 4.787 125.326 120.570 -0.051 0.000 2.372 64 I HA 0.408 4.578 4.170 0.001 0.000 0.298 64 I C 1.210 177.297 176.117 -0.050 0.000 1.137 64 I CA 0.672 61.934 61.300 -0.064 0.000 1.314 64 I CB -0.707 37.190 38.000 -0.173 0.000 1.444 64 I HN 1.000 nan 8.210 nan 0.000 0.541 65 G N 5.772 114.570 108.800 -0.003 0.000 2.741 65 G HA2 -0.256 3.705 3.960 0.001 0.000 0.222 65 G HA3 -0.256 3.705 3.960 0.001 0.000 0.222 65 G C 0.356 175.270 174.900 0.024 0.000 1.364 65 G CA -0.492 44.610 45.100 0.002 0.000 0.866 65 G HN 0.596 nan 8.290 nan 0.000 0.555 66 K N -2.239 118.177 120.400 0.027 0.000 3.130 66 K HA -0.177 4.144 4.320 0.001 0.000 0.282 66 K C 0.465 177.148 176.600 0.138 0.000 1.145 66 K CA 1.729 58.060 56.287 0.073 0.000 0.831 66 K CB -1.664 30.895 32.500 0.098 0.000 1.226 66 K HN 0.888 nan 8.250 nan 0.000 0.478 67 I N 0.242 120.857 120.570 0.075 0.000 2.433 67 I HA 0.680 4.851 4.170 0.001 0.000 0.292 67 I C 1.027 177.125 176.117 -0.033 0.000 1.001 67 I CA -0.075 61.261 61.300 0.060 0.000 1.119 67 I CB 1.578 39.626 38.000 0.080 0.000 1.289 67 I HN 0.276 nan 8.210 nan 0.000 0.438 68 G N 3.145 111.877 108.800 -0.114 0.000 2.342 68 G HA2 0.404 4.365 3.960 0.001 0.000 0.297 68 G HA3 0.404 4.365 3.960 0.001 0.000 0.297 68 G C 0.402 175.197 174.900 -0.175 0.000 1.313 68 G CA -0.085 44.943 45.100 -0.120 0.000 0.830 68 G HN 0.694 nan 8.290 nan 0.000 0.506 69 G N 0.173 108.894 108.800 -0.131 0.000 2.628 69 G HA2 0.127 4.088 3.960 0.001 0.000 0.217 69 G HA3 0.127 4.088 3.960 0.001 0.000 0.217 69 G C 2.053 176.851 174.900 -0.170 0.000 1.240 69 G CA 2.948 47.970 45.100 -0.129 0.000 0.792 69 G HN 1.685 nan 8.290 nan 0.000 0.593 70 A N -0.168 122.553 122.820 -0.165 0.000 1.929 70 A HA 0.001 4.322 4.320 0.001 0.000 0.216 70 A C 2.376 179.789 177.584 -0.285 0.000 1.176 70 A CA 1.911 53.840 52.037 -0.180 0.000 0.628 70 A CB -0.400 18.516 19.000 -0.140 0.000 0.816 70 A HN 0.502 nan 8.150 nan 0.000 0.444 71 Q N -0.225 119.359 119.800 -0.359 0.000 2.084 71 Q HA -0.171 4.169 4.340 0.001 0.000 0.202 71 Q C 1.751 177.158 176.000 -0.988 0.000 0.978 71 Q CA 1.535 56.953 55.803 -0.641 0.000 0.844 71 Q CB -0.219 28.199 28.738 -0.533 0.000 0.898 71 Q HN 0.612 nan 8.270 nan 0.000 0.426 72 N N 0.438 118.725 118.700 -0.688 0.000 2.188 72 N HA -0.088 4.653 4.740 0.001 0.000 0.184 72 N C 1.500 176.749 175.510 -0.435 0.000 1.018 72 N CA 0.951 53.546 53.050 -0.758 0.000 0.858 72 N CB -0.118 37.912 38.487 -0.762 0.000 0.989 72 N HN 0.183 nan 8.380 nan 0.000 0.426 73 R N 0.059 120.384 120.500 -0.291 0.000 2.096 73 R HA -0.004 4.337 4.340 0.001 0.000 0.235 73 R C 2.219 178.441 176.300 -0.129 0.000 1.127 73 R CA 1.063 57.076 56.100 -0.144 0.000 0.968 73 R CB -0.332 29.899 30.300 -0.114 0.000 0.861 73 R HN 0.144 nan 8.270 nan 0.000 0.440 74 S N -0.113 115.445 115.700 -0.236 0.000 2.355 74 S HA -0.140 4.331 4.470 0.001 0.000 0.222 74 S C 1.725 176.290 174.600 -0.059 0.000 1.031 74 S CA 1.021 59.113 58.200 -0.179 0.000 0.993 74 S CB -0.179 62.861 63.200 -0.266 0.000 0.859 74 S HN 0.276 nan 8.310 nan 0.000 0.453 75 Y N 2.101 122.363 120.300 -0.064 0.000 2.165 75 Y HA -0.030 4.520 4.550 0.001 0.000 0.286 75 Y C 3.036 178.987 175.900 0.085 0.000 1.155 75 Y CA 0.901 59.004 58.100 0.004 0.000 1.164 75 Y CB -1.244 37.243 38.460 0.044 0.000 0.978 75 Y HN 0.242 nan 8.280 nan 0.000 0.513 76 S N -0.407 115.452 115.700 0.267 0.000 2.383 76 S HA -0.167 4.304 4.470 0.001 0.000 0.227 76 S C 2.049 176.730 174.600 0.135 0.000 1.026 76 S CA 1.252 59.599 58.200 0.246 0.000 0.981 76 S CB -0.157 63.183 63.200 0.233 0.000 0.818 76 S HN 0.426 nan 8.310 nan 0.000 0.472 77 K N 0.888 121.338 120.400 0.082 0.000 2.057 77 K HA -0.063 4.258 4.320 0.001 0.000 0.206 77 K C 2.172 178.802 176.600 0.050 0.000 1.050 77 K CA 0.991 57.308 56.287 0.050 0.000 0.935 77 K CB -0.257 32.255 32.500 0.020 0.000 0.715 77 K HN 0.239 nan 8.250 nan 0.000 0.439 78 L N 1.486 122.743 121.223 0.057 0.000 1.994 78 L HA -0.147 4.194 4.340 0.001 0.000 0.208 78 L C 1.907 178.793 176.870 0.027 0.000 1.071 78 L CA 1.670 56.533 54.840 0.039 0.000 0.745 78 L CB -0.466 41.620 42.059 0.046 0.000 0.892 78 L HN 0.215 nan 8.230 nan 0.000 0.431 79 L N -1.476 119.767 121.223 0.034 0.000 2.072 79 L HA -0.209 4.131 4.340 0.001 0.000 0.205 79 L C 2.612 179.530 176.870 0.081 0.000 1.079 79 L CA 1.156 56.001 54.840 0.008 0.000 0.752 79 L CB -0.733 41.314 42.059 -0.019 0.000 0.906 79 L HN 0.382 nan 8.230 nan 0.000 0.436 80 C N 0.136 119.491 119.300 0.091 0.000 2.425 80 C HA -0.101 4.360 4.460 0.001 0.000 0.277 80 C C 2.906 177.931 174.990 0.059 0.000 1.280 80 C CA 0.876 59.941 59.018 0.078 0.000 1.744 80 C CB -1.532 26.247 27.740 0.065 0.000 1.989 80 C HN 0.706 nan 8.230 nan 0.000 0.491 81 G N 0.324 109.155 108.800 0.052 0.000 2.418 81 G HA2 -0.168 3.793 3.960 0.001 0.000 0.217 81 G HA3 -0.168 3.793 3.960 0.001 0.000 0.217 81 G C 1.567 176.503 174.900 0.059 0.000 1.158 81 G CA 0.617 45.742 45.100 0.042 0.000 0.771 81 G HN 0.524 nan 8.290 nan 0.000 0.545 82 L N -0.144 121.127 121.223 0.080 0.000 2.056 82 L HA 0.019 4.360 4.340 0.001 0.000 0.207 82 L C 2.903 179.884 176.870 0.185 0.000 1.078 82 L CA 0.575 55.497 54.840 0.137 0.000 0.749 82 L CB -0.360 41.781 42.059 0.136 0.000 0.901 82 L HN 0.187 nan 8.230 nan 0.000 0.433 83 L N -0.619 120.706 121.223 0.171 0.000 2.093 83 L HA -0.165 4.176 4.340 0.001 0.000 0.208 83 L C 2.837 179.734 176.870 0.046 0.000 1.085 83 L CA 1.007 55.932 54.840 0.142 0.000 0.755 83 L CB -0.729 41.416 42.059 0.142 0.000 0.904 83 L HN 0.232 nan 8.230 nan 0.000 0.435 84 A N -0.099 122.742 122.820 0.035 0.000 1.873 84 A HA -0.235 4.086 4.320 0.001 0.000 0.215 84 A C 2.294 179.877 177.584 -0.001 0.000 1.186 84 A CA 1.746 53.785 52.037 0.003 0.000 0.616 84 A CB -0.432 18.569 19.000 0.002 0.000 0.823 84 A HN 0.450 nan 8.150 nan 0.000 0.442 85 E N -0.937 119.274 120.200 0.019 0.000 2.046 85 E HA -0.177 4.174 4.350 0.001 0.000 0.190 85 E C 2.149 178.746 176.600 -0.005 0.000 0.982 85 E CA 0.839 57.247 56.400 0.014 0.000 0.800 85 E CB 0.012 29.733 29.700 0.034 0.000 0.756 85 E HN 0.324 nan 8.360 nan 0.000 0.449 86 R N -0.195 120.301 120.500 -0.007 0.000 2.112 86 R HA 0.122 4.463 4.340 0.001 0.000 0.216 86 R C 2.053 178.233 176.300 -0.200 0.000 1.080 86 R CA 0.622 56.666 56.100 -0.094 0.000 0.996 86 R CB -0.081 30.159 30.300 -0.100 0.000 0.902 86 R HN 0.290 nan 8.270 nan 0.000 0.449 87 L N -0.069 121.049 121.223 -0.174 0.000 2.766 87 L HA 0.327 4.668 4.340 0.001 0.000 0.242 87 L C -0.008 176.805 176.870 -0.095 0.000 1.136 87 L CA -0.214 54.521 54.840 -0.175 0.000 0.933 87 L CB 0.256 42.202 42.059 -0.189 0.000 1.241 87 L HN 0.029 nan 8.230 nan 0.000 0.522 88 R N 0.819 121.279 120.500 -0.067 0.000 3.525 88 R HA -0.144 4.196 4.340 0.001 0.000 0.276 88 R C -0.365 175.904 176.300 -0.053 0.000 1.116 88 R CA 0.505 56.574 56.100 -0.051 0.000 0.745 88 R CB -2.038 28.232 30.300 -0.051 0.000 1.185 88 R HN 0.318 nan 8.270 nan 0.000 0.454 89 I N 0.211 120.751 120.570 -0.050 0.000 2.359 89 I HA 0.122 4.292 4.170 0.001 0.000 0.294 89 I C 1.026 177.101 176.117 -0.071 0.000 0.987 89 I CA -0.395 60.868 61.300 -0.063 0.000 1.225 89 I CB 1.808 39.777 38.000 -0.051 0.000 1.366 89 I HN 0.030 nan 8.210 nan 0.000 0.466 90 S N 6.911 122.549 115.700 -0.103 0.000 2.549 90 S HA 0.180 4.650 4.470 0.001 0.000 0.283 90 S C -1.480 173.041 174.600 -0.132 0.000 1.320 90 S CA -1.101 57.033 58.200 -0.109 0.000 1.058 90 S CB 0.913 64.036 63.200 -0.128 0.000 0.882 90 S HN 0.366 nan 8.310 nan 0.000 0.498 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 0.609 177.837 177.300 -0.121 0.000 1.148 91 P CA 1.042 64.101 63.100 -0.069 0.000 0.822 91 P CB -0.041 31.644 31.700 -0.026 0.000 0.784 92 D N -1.514 118.790 120.400 -0.160 0.000 2.336 92 D HA -0.066 4.574 4.640 0.001 0.000 0.229 92 D C 0.934 176.925 176.300 -0.515 0.000 1.061 92 D CA 0.323 54.202 54.000 -0.203 0.000 0.875 92 D CB -0.545 40.185 40.800 -0.117 0.000 0.904 92 D HN 0.165 nan 8.370 nan 0.000 0.525 93 R N 0.012 120.120 120.500 -0.653 0.000 2.652 93 R HA 0.326 4.667 4.340 0.001 0.000 0.372 93 R C -0.788 174.986 176.300 -0.876 0.000 1.104 93 R CA -0.257 55.065 56.100 -1.296 0.000 1.072 93 R CB 1.422 31.234 30.300 -0.813 0.000 1.367 93 R HN -0.009 nan 8.270 nan 0.000 0.577 94 V N 1.246 120.878 119.914 -0.469 0.000 2.540 94 V HA 0.379 4.499 4.120 0.001 0.000 0.302 94 V C -0.998 175.146 176.094 0.082 0.000 1.035 94 V CA -0.850 61.386 62.300 -0.108 0.000 0.873 94 V CB 1.819 33.639 31.823 -0.005 0.000 0.992 94 V HN 0.078 nan 8.190 nan 0.000 0.428 95 Y N 4.351 124.786 120.300 0.225 0.000 2.393 95 Y HA 0.684 5.234 4.550 -0.001 0.000 0.341 95 Y C -0.006 175.928 175.900 0.057 0.000 0.988 95 Y CA -1.656 56.541 58.100 0.162 0.000 1.078 95 Y CB 1.917 40.470 38.460 0.156 0.000 1.203 95 Y HN 0.432 nan 8.280 nan 0.000 0.453 96 I N 4.170 124.840 120.570 0.167 0.000 2.439 96 I HA 0.296 4.467 4.170 0.001 0.000 0.285 96 I C -0.745 175.182 176.117 -0.317 0.000 1.021 96 I CA -0.781 60.465 61.300 -0.090 0.000 1.091 96 I CB 1.317 39.231 38.000 -0.144 0.000 1.242 96 I HN 0.473 nan 8.210 nan 0.000 0.439 97 N N 5.811 124.315 118.700 -0.325 0.000 2.419 97 N HA 0.306 5.046 4.740 0.001 0.000 0.264 97 N C -1.185 173.903 175.510 -0.704 0.000 1.031 97 N CA -0.223 52.557 53.050 -0.450 0.000 0.951 97 N CB 1.063 39.366 38.487 -0.307 0.000 1.101 97 N HN 0.335 nan 8.380 nan 0.000 0.488 98 Y N 1.821 121.867 120.300 -0.424 0.000 2.320 98 Y HA 0.315 4.865 4.550 0.001 0.000 0.334 98 Y C -0.378 175.149 175.900 -0.621 0.000 1.055 98 Y CA -0.479 57.417 58.100 -0.340 0.000 1.143 98 Y CB 0.774 39.170 38.460 -0.107 0.000 1.193 98 Y HN 0.367 nan 8.280 nan 0.000 0.477 99 Y N 1.355 121.625 120.300 -0.050 0.000 2.331 99 Y HA 0.235 4.785 4.550 0.001 0.000 0.334 99 Y C -0.413 175.509 175.900 0.037 0.000 0.960 99 Y CA -1.446 56.618 58.100 -0.060 0.000 1.130 99 Y CB 1.347 39.672 38.460 -0.225 0.000 1.164 99 Y HN 0.494 nan 8.280 nan 0.000 0.458 100 D N 4.379 124.880 120.400 0.168 0.000 2.411 100 D HA 0.188 4.829 4.640 0.001 0.000 0.225 100 D C -0.566 175.817 176.300 0.137 0.000 1.156 100 D CA -0.186 53.890 54.000 0.127 0.000 0.874 100 D CB 0.518 41.365 40.800 0.078 0.000 1.034 100 D HN 0.315 nan 8.370 nan 0.000 0.502 101 M N 2.677 122.360 119.600 0.138 0.000 2.216 101 M HA 0.183 4.664 4.480 0.001 0.000 0.356 101 M C 0.535 176.883 176.300 0.080 0.000 1.205 101 M CA -0.570 54.806 55.300 0.127 0.000 1.122 101 M CB 0.735 33.418 32.600 0.138 0.000 1.571 101 M HN 0.302 nan 8.290 nan 0.000 0.464 102 N N 1.484 120.232 118.700 0.081 0.000 2.513 102 N HA 0.186 4.927 4.740 0.001 0.000 0.268 102 N C 0.609 176.169 175.510 0.084 0.000 1.180 102 N CA 0.226 53.316 53.050 0.068 0.000 0.948 102 N CB 1.312 39.838 38.487 0.065 0.000 1.083 102 N HN 0.733 nan 8.380 nan 0.000 0.455 103 A N 3.963 126.832 122.820 0.081 0.000 2.024 103 A HA -0.112 4.209 4.320 0.001 0.000 0.220 103 A C 1.998 179.689 177.584 0.177 0.000 1.164 103 A CA 1.897 54.016 52.037 0.137 0.000 0.643 103 A CB -0.653 18.425 19.000 0.130 0.000 0.806 103 A HN 0.791 nan 8.150 nan 0.000 0.451 104 A N -0.223 122.668 122.820 0.119 0.000 2.067 104 A HA -0.101 4.220 4.320 0.001 0.000 0.219 104 A C 1.520 179.163 177.584 0.098 0.000 1.158 104 A CA 1.326 53.424 52.037 0.101 0.000 0.661 104 A CB -0.581 18.461 19.000 0.071 0.000 0.801 104 A HN 0.703 nan 8.150 nan 0.000 0.452 105 N N -0.827 117.935 118.700 0.103 0.000 2.276 105 N HA 0.249 4.990 4.740 0.001 0.000 0.212 105 N C -1.088 174.490 175.510 0.113 0.000 1.127 105 N CA -0.198 52.906 53.050 0.090 0.000 0.834 105 N CB 0.953 39.485 38.487 0.076 0.000 1.014 105 N HN 0.158 nan 8.380 nan 0.000 0.491 106 V N 0.749 120.769 119.914 0.176 0.000 2.407 106 V HA 0.520 4.640 4.120 0.001 0.000 0.291 106 V C 0.488 176.739 176.094 0.263 0.000 1.018 106 V CA -1.013 61.434 62.300 0.245 0.000 0.842 106 V CB 1.408 33.445 31.823 0.356 0.000 0.996 106 V HN 0.088 nan 8.190 nan 0.000 0.426 107 G N 3.114 112.022 108.800 0.179 0.000 2.377 107 G HA2 0.571 4.532 3.960 0.001 0.000 0.299 107 G HA3 0.571 4.532 3.960 0.001 0.000 0.299 107 G C -1.588 173.431 174.900 0.197 0.000 1.150 107 G CA -0.394 44.778 45.100 0.121 0.000 0.847 107 G HN 0.836 nan 8.290 nan 0.000 0.501 108 W N 2.316 123.514 121.300 -0.170 0.000 3.818 108 W HA 0.401 5.062 4.660 0.001 0.000 0.283 108 W C -0.096 176.304 176.519 -0.198 0.000 1.265 108 W CA -0.870 56.364 57.345 -0.184 0.000 1.226 108 W CB 0.501 29.773 29.460 -0.314 0.000 1.281 108 W HN 0.809 nan 8.180 nan 0.000 0.539 109 N N 5.249 123.459 118.700 -0.816 0.000 2.738 109 N HA -0.295 4.446 4.740 0.001 0.000 0.249 109 N C 0.236 175.461 175.510 -0.476 0.000 1.047 109 N CA 1.318 53.827 53.050 -0.903 0.000 0.707 109 N CB -0.745 36.743 38.487 -1.664 0.000 0.937 109 N HN 0.784 nan 8.380 nan 0.000 0.545 110 N N -1.818 116.710 118.700 -0.288 0.000 2.936 110 N HA -0.172 4.569 4.740 0.001 0.000 0.236 110 N C -0.362 175.063 175.510 -0.140 0.000 0.930 110 N CA 1.531 54.473 53.050 -0.180 0.000 0.966 110 N CB -1.159 37.225 38.487 -0.172 0.000 1.090 110 N HN 0.613 nan 8.380 nan 0.000 0.592 111 S N -1.738 113.869 115.700 -0.155 0.000 2.998 111 S HA 0.751 5.221 4.470 0.001 0.000 0.321 111 S C -0.441 174.115 174.600 -0.073 0.000 1.171 111 S CA 0.369 58.511 58.200 -0.096 0.000 0.882 111 S CB 1.470 64.613 63.200 -0.094 0.000 1.301 111 S HN 0.341 nan 8.310 nan 0.000 0.629 112 T N -1.046 113.483 114.554 -0.042 0.000 2.910 112 T HA 0.627 4.978 4.350 0.001 0.000 0.287 112 T C 0.045 174.729 174.700 -0.026 0.000 1.050 112 T CA -0.425 61.670 62.100 -0.008 0.000 1.011 112 T CB 0.516 69.425 68.868 0.067 0.000 1.195 112 T HN 0.342 nan 8.240 nan 0.000 0.540 113 F N 0.976 121.008 119.950 0.137 0.000 2.780 113 F HA 0.450 4.977 4.527 0.001 0.000 0.299 113 F C 1.966 177.808 175.800 0.070 0.000 1.146 113 F CA 0.106 58.173 58.000 0.112 0.000 1.428 113 F CB -0.648 38.388 39.000 0.060 0.000 1.115 113 F HN 0.810 nan 8.300 nan 0.000 0.583 114 A N 0.000 122.940 122.820 0.201 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.115 52.037 0.129 0.000 0.836 114 A CB 0.000 19.056 19.000 0.094 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486