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 1fwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 2.415 122.605 120.200 -0.017 0.000 2.210 2 E HA -0.142 4.208 4.350 0.000 0.000 0.201 2 E C -0.995 175.596 176.600 -0.015 0.000 1.339 2 E CA 0.545 56.937 56.400 -0.014 0.000 0.699 2 E CB -1.532 28.161 29.700 -0.012 0.000 1.126 2 E HN 0.484 nan 8.360 nan 0.000 0.355 3 L N 0.803 122.016 121.223 -0.017 0.000 2.410 3 L HA 0.223 4.563 4.340 0.000 0.000 0.273 3 L C 1.366 178.228 176.870 -0.013 0.000 1.152 3 L CA -0.019 54.810 54.840 -0.018 0.000 0.855 3 L CB 0.378 42.424 42.059 -0.022 0.000 1.129 3 L HN 0.275 nan 8.230 nan 0.000 0.463 4 T N -0.094 114.454 114.554 -0.011 0.000 2.816 4 T HA 0.251 4.601 4.350 0.000 0.000 0.282 4 T C -1.844 172.853 174.700 -0.005 0.000 0.993 4 T CA -1.736 60.360 62.100 -0.007 0.000 0.994 4 T CB 1.243 70.108 68.868 -0.005 0.000 1.025 4 T HN 0.315 nan 8.240 nan 0.000 0.529 5 P HA -0.142 nan 4.420 nan 0.000 0.216 5 P C 1.750 179.052 177.300 0.002 0.000 1.150 5 P CA 1.127 64.228 63.100 0.001 0.000 0.837 5 P CB -0.041 31.661 31.700 0.003 0.000 0.786 6 R N 0.182 120.683 120.500 0.002 0.000 2.115 6 R HA -0.091 4.249 4.340 0.000 0.000 0.230 6 R C 1.737 178.037 176.300 -0.000 0.000 1.111 6 R CA 1.436 57.538 56.100 0.004 0.000 0.976 6 R CB -1.076 29.227 30.300 0.006 0.000 0.870 6 R HN 0.219 nan 8.270 nan 0.000 0.445 7 E N 1.198 121.394 120.200 -0.007 0.000 2.072 7 E HA -0.082 4.268 4.350 0.000 0.000 0.190 7 E C 1.878 178.468 176.600 -0.016 0.000 0.982 7 E CA 1.123 57.512 56.400 -0.018 0.000 0.803 7 E CB 0.115 29.799 29.700 -0.026 0.000 0.755 7 E HN 0.378 nan 8.360 nan 0.000 0.453 8 K N 0.620 121.014 120.400 -0.010 0.000 2.097 8 K HA -0.151 4.170 4.320 0.000 0.000 0.205 8 K C 1.777 178.381 176.600 0.007 0.000 1.050 8 K CA 1.246 57.531 56.287 -0.005 0.000 0.938 8 K CB -0.022 32.477 32.500 -0.003 0.000 0.718 8 K HN 0.011 nan 8.250 nan 0.000 0.442 9 D N 1.045 121.451 120.400 0.009 0.000 2.117 9 D HA -0.123 4.517 4.640 0.000 0.000 0.197 9 D C 1.586 177.902 176.300 0.025 0.000 0.987 9 D CA 1.138 55.148 54.000 0.017 0.000 0.829 9 D CB 0.229 41.038 40.800 0.015 0.000 0.961 9 D HN -0.069 nan 8.370 nan 0.000 0.460 10 K N 0.020 120.433 120.400 0.022 0.000 2.283 10 K HA -0.020 4.300 4.320 0.000 0.000 0.202 10 K C 2.164 178.803 176.600 0.065 0.000 1.048 10 K CA 0.196 56.505 56.287 0.036 0.000 0.948 10 K CB -0.199 32.311 32.500 0.017 0.000 0.742 10 K HN 0.333 nan 8.250 nan 0.000 0.458 11 L N 0.614 121.863 121.223 0.044 0.000 2.275 11 L HA -0.084 4.256 4.340 0.000 0.000 0.215 11 L C 2.358 179.305 176.870 0.128 0.000 1.119 11 L CA 0.392 55.276 54.840 0.073 0.000 0.790 11 L CB -0.301 41.770 42.059 0.019 0.000 0.919 11 L HN 0.100 nan 8.230 nan 0.000 0.443 12 L N -0.665 120.606 121.223 0.080 0.000 2.044 12 L HA -0.208 4.132 4.340 0.000 0.000 0.205 12 L C 2.422 179.334 176.870 0.069 0.000 1.075 12 L CA 1.036 55.915 54.840 0.065 0.000 0.747 12 L CB -0.050 42.033 42.059 0.040 0.000 0.903 12 L HN 0.166 nan 8.230 nan 0.000 0.435 13 L N -0.630 120.637 121.223 0.073 0.000 2.017 13 L HA -0.233 4.107 4.340 0.000 0.000 0.208 13 L C 2.269 179.184 176.870 0.076 0.000 1.073 13 L CA 1.916 56.791 54.840 0.058 0.000 0.745 13 L CB -0.953 41.139 42.059 0.054 0.000 0.894 13 L HN 0.353 nan 8.230 nan 0.000 0.432 14 F N 0.118 120.060 119.950 -0.012 0.000 2.091 14 F HA -0.283 4.244 4.527 0.000 0.000 0.299 14 F C 2.276 178.071 175.800 -0.008 0.000 1.103 14 F CA 2.416 60.409 58.000 -0.011 0.000 1.228 14 F CB -0.757 38.235 39.000 -0.014 0.000 0.984 14 F HN 0.117 nan 8.300 nan 0.000 0.477 15 T N 0.565 115.166 114.554 0.078 0.000 2.788 15 T HA -0.133 4.217 4.350 0.000 0.000 0.268 15 T C 2.206 176.856 174.700 -0.083 0.000 1.044 15 T CA 1.275 63.367 62.100 -0.013 0.000 1.139 15 T CB -0.846 68.074 68.868 0.086 0.000 0.867 15 T HN 0.388 nan 8.240 nan 0.000 0.454 16 A N 1.400 124.189 122.820 -0.052 0.000 1.972 16 A HA 0.168 4.488 4.320 0.000 0.000 0.219 16 A C 2.602 180.126 177.584 -0.099 0.000 1.169 16 A CA 1.726 53.728 52.037 -0.058 0.000 0.635 16 A CB -0.947 18.029 19.000 -0.039 0.000 0.810 16 A HN 0.514 nan 8.150 nan 0.000 0.446 17 A N -0.427 122.306 122.820 -0.145 0.000 1.968 17 A HA 0.082 4.402 4.320 0.000 0.000 0.217 17 A C 2.101 179.559 177.584 -0.210 0.000 1.169 17 A CA 1.181 53.116 52.037 -0.170 0.000 0.638 17 A CB -0.480 18.410 19.000 -0.183 0.000 0.812 17 A HN 0.460 nan 8.150 nan 0.000 0.446 18 L N -0.424 120.624 121.223 -0.292 0.000 2.083 18 L HA -0.165 4.175 4.340 0.000 0.000 0.209 18 L C 2.505 179.295 176.870 -0.133 0.000 1.083 18 L CA 1.016 55.708 54.840 -0.246 0.000 0.752 18 L CB -0.545 41.360 42.059 -0.257 0.000 0.899 18 L HN 0.259 nan 8.230 nan 0.000 0.433 19 V N 0.072 119.921 119.914 -0.107 0.000 2.261 19 V HA -0.297 3.823 4.120 0.000 0.000 0.246 19 V C 2.753 178.810 176.094 -0.062 0.000 1.047 19 V CA 1.920 64.180 62.300 -0.067 0.000 1.015 19 V CB -0.978 30.814 31.823 -0.051 0.000 0.642 19 V HN 0.485 nan 8.190 nan 0.000 0.446 20 A N -0.547 122.230 122.820 -0.072 0.000 1.933 20 A HA -0.268 4.052 4.320 0.000 0.000 0.218 20 A C 2.301 179.849 177.584 -0.061 0.000 1.175 20 A CA 1.944 53.944 52.037 -0.063 0.000 0.628 20 A CB -0.544 18.413 19.000 -0.071 0.000 0.814 20 A HN 0.631 nan 8.150 nan 0.000 0.444 21 E N -0.322 119.833 120.200 -0.075 0.000 2.110 21 E HA -0.221 4.129 4.350 0.000 0.000 0.193 21 E C 2.259 178.830 176.600 -0.050 0.000 0.988 21 E CA 1.143 57.504 56.400 -0.065 0.000 0.804 21 E CB -0.081 29.568 29.700 -0.085 0.000 0.745 21 E HN 0.608 nan 8.360 nan 0.000 0.458 22 R N -0.156 120.314 120.500 -0.050 0.000 2.075 22 R HA -0.032 4.308 4.340 0.000 0.000 0.232 22 R C 2.580 178.862 176.300 -0.029 0.000 1.126 22 R CA 1.353 57.432 56.100 -0.036 0.000 0.963 22 R CB -0.100 30.179 30.300 -0.035 0.000 0.858 22 R HN 0.085 nan 8.270 nan 0.000 0.435 23 R N 0.313 120.794 120.500 -0.031 0.000 2.096 23 R HA -0.125 4.215 4.340 0.000 0.000 0.235 23 R C 2.240 178.526 176.300 -0.023 0.000 1.127 23 R CA 1.005 57.090 56.100 -0.024 0.000 0.968 23 R CB -0.408 29.878 30.300 -0.024 0.000 0.861 23 R HN 0.113 nan 8.270 nan 0.000 0.440 24 L N 0.799 122.005 121.223 -0.029 0.000 2.046 24 L HA -0.082 4.258 4.340 0.000 0.000 0.208 24 L C 2.218 179.075 176.870 -0.023 0.000 1.077 24 L CA 1.927 56.750 54.840 -0.028 0.000 0.747 24 L CB -0.625 41.413 42.059 -0.035 0.000 0.896 24 L HN 0.122 nan 8.230 nan 0.000 0.432 25 A N -0.561 122.245 122.820 -0.022 0.000 1.972 25 A HA -0.194 4.126 4.320 0.000 0.000 0.219 25 A C 2.347 179.923 177.584 -0.014 0.000 1.169 25 A CA 1.544 53.570 52.037 -0.018 0.000 0.635 25 A CB -0.569 18.421 19.000 -0.017 0.000 0.810 25 A HN 0.518 nan 8.150 nan 0.000 0.446 26 R N -1.516 118.976 120.500 -0.014 0.000 2.280 26 R HA 0.079 4.419 4.340 0.000 0.000 0.207 26 R C 1.209 177.503 176.300 -0.010 0.000 1.043 26 R CA 0.665 56.759 56.100 -0.011 0.000 1.006 26 R CB -0.177 30.117 30.300 -0.011 0.000 0.885 26 R HN 0.764 nan 8.270 nan 0.000 0.467 27 G N 0.916 109.709 108.800 -0.012 0.000 2.131 27 G HA2 -0.214 3.746 3.960 0.000 0.000 0.201 27 G HA3 -0.214 3.746 3.960 0.000 0.000 0.201 27 G C -0.026 174.868 174.900 -0.010 0.000 1.000 27 G CA -0.408 44.686 45.100 -0.010 0.000 0.680 27 G HN 0.111 nan 8.290 nan 0.000 0.514 28 L N -0.180 121.036 121.223 -0.011 0.000 2.399 28 L HA 0.490 4.830 4.340 0.000 0.000 0.266 28 L C 0.890 177.754 176.870 -0.010 0.000 1.114 28 L CA -0.695 54.139 54.840 -0.009 0.000 0.804 28 L CB 0.975 43.028 42.059 -0.009 0.000 1.146 28 L HN -0.009 nan 8.230 nan 0.000 0.451 29 K N 2.678 123.074 120.400 -0.007 0.000 2.276 29 K HA 0.393 4.713 4.320 0.000 0.000 0.285 29 K C -0.694 175.903 176.600 -0.004 0.000 1.062 29 K CA -0.385 55.899 56.287 -0.006 0.000 0.918 29 K CB 0.833 33.332 32.500 -0.001 0.000 1.055 29 K HN 0.392 nan 8.250 nan 0.000 0.477 30 L N 3.494 124.712 121.223 -0.009 0.000 2.461 30 L HA -0.014 4.326 4.340 0.000 0.000 0.272 30 L C 0.939 177.813 176.870 0.006 0.000 1.197 30 L CA -0.339 54.495 54.840 -0.010 0.000 0.836 30 L CB -0.084 41.960 42.059 -0.026 0.000 1.105 30 L HN 0.753 nan 8.230 nan 0.000 0.477 31 N N 0.917 119.625 118.700 0.013 0.000 2.514 31 N HA -0.020 4.720 4.740 0.000 0.000 0.299 31 N C 0.664 176.217 175.510 0.071 0.000 1.292 31 N CA -0.283 52.796 53.050 0.049 0.000 0.963 31 N CB -0.029 38.490 38.487 0.054 0.000 1.124 31 N HN 0.561 nan 8.380 nan 0.000 0.580 32 Y N 0.412 120.706 120.300 -0.010 0.000 2.070 32 Y HA 0.038 4.588 4.550 0.000 0.000 0.279 32 Y C -0.885 175.009 175.900 -0.009 0.000 1.134 32 Y CA 2.235 60.330 58.100 -0.009 0.000 1.113 32 Y CB -1.354 37.102 38.460 -0.006 0.000 0.981 32 Y HN 0.463 nan 8.280 nan 0.000 0.487 33 P HA -0.185 nan 4.420 nan 0.000 0.215 33 P C 0.902 178.092 177.300 -0.183 0.000 1.153 33 P CA 2.215 65.178 63.100 -0.228 0.000 0.853 33 P CB -0.065 31.620 31.700 -0.025 0.000 0.788 34 E N 0.094 120.233 120.200 -0.102 0.000 2.058 34 E HA -0.123 4.227 4.350 0.000 0.000 0.194 34 E C 2.384 178.920 176.600 -0.107 0.000 0.997 34 E CA 1.490 57.839 56.400 -0.085 0.000 0.801 34 E CB -0.472 29.197 29.700 -0.051 0.000 0.746 34 E HN 0.208 nan 8.360 nan 0.000 0.450 35 S N 0.279 115.908 115.700 -0.120 0.000 2.356 35 S HA -0.145 4.325 4.470 0.000 0.000 0.223 35 S C 2.203 176.714 174.600 -0.147 0.000 1.032 35 S CA 1.042 59.172 58.200 -0.117 0.000 1.005 35 S CB -0.203 62.941 63.200 -0.093 0.000 0.867 35 S HN 0.061 nan 8.310 nan 0.000 0.449 36 V N 1.972 121.742 119.914 -0.241 0.000 2.332 36 V HA -0.222 3.898 4.120 0.000 0.000 0.248 36 V C 2.605 178.618 176.094 -0.136 0.000 1.055 36 V CA 1.746 63.911 62.300 -0.225 0.000 1.038 36 V CB -1.200 30.401 31.823 -0.371 0.000 0.651 36 V HN 0.543 nan 8.190 nan 0.000 0.450 37 A N -0.431 122.311 122.820 -0.131 0.000 1.902 37 A HA -0.186 4.134 4.320 0.000 0.000 0.217 37 A C 2.161 179.709 177.584 -0.059 0.000 1.181 37 A CA 2.043 54.030 52.037 -0.083 0.000 0.623 37 A CB -0.545 18.404 19.000 -0.085 0.000 0.818 37 A HN 0.439 nan 8.150 nan 0.000 0.443 38 L N 0.021 121.205 121.223 -0.067 0.000 2.027 38 L HA -0.090 4.250 4.340 0.000 0.000 0.206 38 L C 2.291 179.161 176.870 -0.000 0.000 1.074 38 L CA 1.783 56.596 54.840 -0.045 0.000 0.745 38 L CB -0.378 41.642 42.059 -0.064 0.000 0.898 38 L HN 0.448 nan 8.230 nan 0.000 0.433 39 I N -1.513 119.044 120.570 -0.021 0.000 2.315 39 I HA -0.264 3.906 4.170 0.000 0.000 0.248 39 I C 2.373 178.554 176.117 0.106 0.000 1.117 39 I CA 1.143 62.453 61.300 0.017 0.000 1.404 39 I CB -0.472 37.508 38.000 -0.033 0.000 1.071 39 I HN 0.185 nan 8.210 nan 0.000 0.419 40 S N 0.909 116.637 115.700 0.046 0.000 2.356 40 S HA -0.158 4.312 4.470 0.000 0.000 0.223 40 S C 2.284 176.926 174.600 0.070 0.000 1.032 40 S CA 1.437 59.666 58.200 0.048 0.000 1.005 40 S CB -0.369 62.837 63.200 0.009 0.000 0.867 40 S HN 0.544 nan 8.310 nan 0.000 0.449 41 A N 0.658 123.518 122.820 0.065 0.000 1.972 41 A HA -0.051 4.269 4.320 0.000 0.000 0.219 41 A C 1.875 179.518 177.584 0.099 0.000 1.169 41 A CA 1.258 53.339 52.037 0.073 0.000 0.635 41 A CB -0.767 18.249 19.000 0.026 0.000 0.810 41 A HN 0.539 nan 8.150 nan 0.000 0.446 42 F N 0.558 120.498 119.950 -0.016 0.000 2.146 42 F HA -0.109 4.418 4.527 0.000 0.000 0.298 42 F C 1.840 177.634 175.800 -0.011 0.000 1.096 42 F CA 1.636 59.629 58.000 -0.011 0.000 1.275 42 F CB -0.178 38.814 39.000 -0.013 0.000 1.008 42 F HN 0.172 nan 8.300 nan 0.000 0.480 43 I N 0.109 120.687 120.570 0.013 0.000 2.226 43 I HA -0.339 3.831 4.170 0.000 0.000 0.245 43 I C 2.420 178.434 176.117 -0.172 0.000 1.100 43 I CA 1.415 62.663 61.300 -0.088 0.000 1.374 43 I CB -0.445 37.593 38.000 0.065 0.000 1.057 43 I HN 0.208 nan 8.210 nan 0.000 0.413 44 M N -0.160 119.377 119.600 -0.105 0.000 2.159 44 M HA -0.190 4.290 4.480 0.000 0.000 0.263 44 M C 2.075 178.255 176.300 -0.199 0.000 1.063 44 M CA 1.510 56.731 55.300 -0.133 0.000 1.110 44 M CB -0.447 32.129 32.600 -0.041 0.000 1.374 44 M HN 0.170 nan 8.290 nan 0.000 0.411 45 E N 0.125 120.211 120.200 -0.191 0.000 2.152 45 E HA -0.043 4.307 4.350 0.000 0.000 0.192 45 E C 2.159 178.585 176.600 -0.290 0.000 0.983 45 E CA 1.217 57.497 56.400 -0.200 0.000 0.818 45 E CB -0.555 29.058 29.700 -0.145 0.000 0.758 45 E HN 0.574 nan 8.360 nan 0.000 0.467 46 G N 1.406 109.964 108.800 -0.405 0.000 2.440 46 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 46 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 46 G C 1.731 176.422 174.900 -0.350 0.000 1.154 46 G CA 1.236 46.108 45.100 -0.379 0.000 0.767 46 G HN 0.393 nan 8.290 nan 0.000 0.552 47 A N 0.585 123.081 122.820 -0.539 0.000 1.930 47 A HA 0.059 4.379 4.320 0.000 0.000 0.217 47 A C 2.325 179.602 177.584 -0.512 0.000 1.175 47 A CA 1.960 53.433 52.037 -0.940 0.000 0.627 47 A CB -0.342 17.712 19.000 -1.577 0.000 0.815 47 A HN 0.300 nan 8.150 nan 0.000 0.443 48 R N 0.552 120.847 120.500 -0.341 0.000 2.115 48 R HA -0.094 4.246 4.340 0.000 0.000 0.230 48 R C 0.896 177.104 176.300 -0.154 0.000 1.111 48 R CA 1.799 57.774 56.100 -0.208 0.000 0.976 48 R CB -0.556 29.649 30.300 -0.158 0.000 0.870 48 R HN 0.440 nan 8.270 nan 0.000 0.445 49 D N -1.164 119.139 120.400 -0.161 0.000 2.317 49 D HA 0.090 4.730 4.640 0.000 0.000 0.211 49 D C 0.865 177.120 176.300 -0.075 0.000 0.966 49 D CA 1.389 55.326 54.000 -0.105 0.000 0.876 49 D CB 0.213 40.949 40.800 -0.107 0.000 0.927 49 D HN 0.465 nan 8.370 nan 0.000 0.519 50 G N 0.800 109.545 108.800 -0.090 0.000 2.144 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 50 G C 0.220 175.151 174.900 0.051 0.000 0.988 50 G CA -0.307 44.788 45.100 -0.009 0.000 0.659 50 G HN 0.247 nan 8.290 nan 0.000 0.522 51 K N 1.280 121.696 120.400 0.026 0.000 2.295 51 K HA 0.451 4.771 4.320 0.000 0.000 0.270 51 K C 1.279 178.021 176.600 0.237 0.000 1.011 51 K CA 0.415 56.752 56.287 0.083 0.000 0.953 51 K CB 0.826 33.345 32.500 0.030 0.000 0.956 51 K HN 0.517 nan 8.250 nan 0.000 0.477 52 S N 0.424 116.228 115.700 0.174 0.000 2.600 52 S HA 0.031 4.501 4.470 0.000 0.000 0.265 52 S C 1.431 176.121 174.600 0.149 0.000 1.325 52 S CA -0.907 57.379 58.200 0.144 0.000 1.002 52 S CB 1.097 64.330 63.200 0.056 0.000 0.921 52 S HN 0.339 nan 8.310 nan 0.000 0.554 53 V N 1.966 121.848 119.914 -0.054 0.000 2.343 53 V HA -0.181 3.939 4.120 0.000 0.000 0.247 53 V C 2.964 179.069 176.094 0.019 0.000 1.051 53 V CA 2.377 64.627 62.300 -0.083 0.000 1.036 53 V CB -1.763 29.902 31.823 -0.263 0.000 0.654 53 V HN 1.031 nan 8.190 nan 0.000 0.451 54 A N -0.310 122.515 122.820 0.008 0.000 1.908 54 A HA -0.235 4.085 4.320 0.000 0.000 0.218 54 A C 2.478 180.100 177.584 0.063 0.000 1.181 54 A CA 2.451 54.507 52.037 0.032 0.000 0.627 54 A CB -0.741 18.272 19.000 0.021 0.000 0.818 54 A HN 0.540 nan 8.150 nan 0.000 0.445 55 S N -0.030 115.716 115.700 0.075 0.000 2.368 55 S HA -0.084 4.386 4.470 0.000 0.000 0.225 55 S C 1.812 176.483 174.600 0.119 0.000 1.030 55 S CA 1.469 59.725 58.200 0.093 0.000 0.999 55 S CB -0.488 62.765 63.200 0.088 0.000 0.844 55 S HN 0.502 nan 8.310 nan 0.000 0.459 56 L N 0.927 122.228 121.223 0.130 0.000 2.131 56 L HA -0.076 4.264 4.340 0.000 0.000 0.210 56 L C 2.486 179.440 176.870 0.140 0.000 1.092 56 L CA 1.007 55.937 54.840 0.149 0.000 0.759 56 L CB -0.575 41.579 42.059 0.159 0.000 0.903 56 L HN 0.335 nan 8.230 nan 0.000 0.435 57 M N -0.675 118.987 119.600 0.104 0.000 2.202 57 M HA -0.230 4.250 4.480 0.000 0.000 0.262 57 M C 2.142 178.484 176.300 0.070 0.000 1.063 57 M CA 1.584 56.930 55.300 0.077 0.000 1.097 57 M CB -0.217 32.427 32.600 0.073 0.000 1.382 57 M HN 0.177 nan 8.290 nan 0.000 0.413 58 E N 0.653 120.906 120.200 0.089 0.000 2.075 58 E HA -0.079 4.271 4.350 0.000 0.000 0.190 58 E C 1.603 178.262 176.600 0.098 0.000 0.969 58 E CA 1.169 57.620 56.400 0.085 0.000 0.815 58 E CB -0.006 29.767 29.700 0.122 0.000 0.776 58 E HN 0.417 nan 8.360 nan 0.000 0.457 59 E N -0.154 120.161 120.200 0.192 0.000 2.160 59 E HA -0.130 4.220 4.350 0.000 0.000 0.195 59 E C 1.933 178.639 176.600 0.177 0.000 0.991 59 E CA 0.888 57.456 56.400 0.281 0.000 0.810 59 E CB -0.299 29.628 29.700 0.378 0.000 0.742 59 E HN 0.434 nan 8.360 nan 0.000 0.466 60 G N 1.210 110.114 108.800 0.173 0.000 2.479 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 60 G C 1.383 176.212 174.900 -0.119 0.000 1.115 60 G CA 0.227 45.374 45.100 0.078 0.000 0.757 60 G HN 0.154 nan 8.290 nan 0.000 0.560 61 R N -0.250 120.106 120.500 -0.241 0.000 2.320 61 R HA 0.131 4.471 4.340 0.000 0.000 0.211 61 R C 0.436 176.408 176.300 -0.546 0.000 0.931 61 R CA 0.210 56.078 56.100 -0.387 0.000 1.071 61 R CB 0.116 30.154 30.300 -0.437 0.000 1.025 61 R HN 0.367 nan 8.270 nan 0.000 0.495 62 H N -0.930 118.088 119.070 -0.086 0.000 2.662 62 H HA 0.167 4.723 4.556 0.000 0.000 0.268 62 H C 1.324 176.537 175.328 -0.192 0.000 1.152 62 H CA -0.169 55.816 56.048 -0.104 0.000 1.072 62 H CB 0.789 30.513 29.762 -0.063 0.000 1.660 62 H HN -0.071 nan 8.280 nan 0.000 0.584 63 V N 0.212 119.997 119.914 -0.215 0.000 2.446 63 V HA 0.038 4.158 4.120 0.000 0.000 0.244 63 V C 0.945 176.938 176.094 -0.169 0.000 1.039 63 V CA 1.097 63.206 62.300 -0.318 0.000 1.045 63 V CB 0.325 31.866 31.823 -0.471 0.000 0.681 63 V HN 0.104 nan 8.190 nan 0.000 0.459 64 L N 0.133 121.284 121.223 -0.120 0.000 2.401 64 L HA 0.541 4.881 4.340 0.000 0.000 0.266 64 L C -0.161 176.682 176.870 -0.045 0.000 0.991 64 L CA -0.300 54.495 54.840 -0.075 0.000 0.818 64 L CB 2.431 44.446 42.059 -0.073 0.000 1.321 64 L HN 0.208 nan 8.230 nan 0.000 0.413 65 T N -2.401 112.137 114.554 -0.026 0.000 2.952 65 T HA 0.339 4.689 4.350 0.000 0.000 0.286 65 T C 0.840 175.535 174.700 -0.009 0.000 1.024 65 T CA -0.768 61.327 62.100 -0.009 0.000 1.029 65 T CB 1.859 70.728 68.868 0.001 0.000 1.094 65 T HN 0.654 nan 8.240 nan 0.000 0.515 66 R N 0.605 121.104 120.500 -0.001 0.000 2.159 66 R HA -0.120 4.220 4.340 0.000 0.000 0.237 66 R C 1.974 178.275 176.300 0.000 0.000 1.131 66 R CA 1.794 57.894 56.100 0.001 0.000 0.982 66 R CB -0.155 30.148 30.300 0.005 0.000 0.868 66 R HN 0.869 nan 8.270 nan 0.000 0.453 67 E N -0.261 119.938 120.200 -0.001 0.000 2.481 67 E HA -0.155 4.195 4.350 0.000 0.000 0.195 67 E C 0.730 177.327 176.600 -0.005 0.000 1.047 67 E CA 0.606 57.004 56.400 -0.002 0.000 0.867 67 E CB 0.175 29.874 29.700 -0.002 0.000 0.858 67 E HN 0.519 nan 8.360 nan 0.000 0.513 68 Q N 0.975 120.770 119.800 -0.009 0.000 2.247 68 Q HA 0.164 4.504 4.340 0.000 0.000 0.204 68 Q C 0.383 176.376 176.000 -0.012 0.000 0.872 68 Q CA -0.040 55.755 55.803 -0.014 0.000 0.951 68 Q CB 1.383 30.108 28.738 -0.022 0.000 1.099 68 Q HN 0.240 nan 8.270 nan 0.000 0.501 69 V N -3.628 116.283 119.914 -0.006 0.000 3.040 69 V HA 0.521 4.641 4.120 0.000 0.000 0.312 69 V C -0.205 175.894 176.094 0.008 0.000 1.115 69 V CA -1.368 60.932 62.300 0.000 0.000 0.998 69 V CB 1.801 33.625 31.823 0.002 0.000 1.042 69 V HN 0.026 nan 8.190 nan 0.000 0.433 70 M N 1.755 121.363 119.600 0.014 0.000 2.240 70 M HA 0.252 4.732 4.480 0.000 0.000 0.317 70 M C 0.521 176.832 176.300 0.018 0.000 1.087 70 M CA 0.342 55.652 55.300 0.016 0.000 1.176 70 M CB 0.184 32.797 32.600 0.022 0.000 1.439 70 M HN 0.958 nan 8.290 nan 0.000 0.452 71 E N 0.311 120.519 120.200 0.013 0.000 2.414 71 E HA 0.155 4.505 4.350 0.000 0.000 0.263 71 E C 0.934 177.543 176.600 0.013 0.000 1.000 71 E CA 0.884 57.291 56.400 0.011 0.000 0.914 71 E CB 0.335 30.038 29.700 0.006 0.000 0.948 71 E HN 0.786 nan 8.360 nan 0.000 0.444 72 G N 2.704 111.512 108.800 0.013 0.000 2.299 72 G HA2 -0.352 3.608 3.960 0.000 0.000 0.237 72 G HA3 -0.352 3.608 3.960 0.000 0.000 0.237 72 G C 0.991 175.906 174.900 0.026 0.000 1.027 72 G CA 0.236 45.342 45.100 0.011 0.000 0.619 72 G HN 0.499 nan 8.290 nan 0.000 0.513 73 V N 2.463 122.403 119.914 0.044 0.000 2.252 73 V HA -0.172 3.948 4.120 0.000 0.000 0.249 73 V C 0.799 176.942 176.094 0.082 0.000 1.056 73 V CA 3.091 65.442 62.300 0.084 0.000 1.022 73 V CB -1.336 30.537 31.823 0.083 0.000 0.641 73 V HN 0.439 nan 8.190 nan 0.000 0.445 74 P HA -0.159 nan 4.420 nan 0.000 0.216 74 P C 1.435 178.761 177.300 0.044 0.000 1.150 74 P CA 1.390 64.513 63.100 0.039 0.000 0.843 74 P CB -0.013 31.701 31.700 0.023 0.000 0.787 75 E N -1.577 118.644 120.200 0.036 0.000 2.274 75 E HA -0.027 4.323 4.350 0.000 0.000 0.194 75 E C 1.805 178.425 176.600 0.034 0.000 0.996 75 E CA 0.941 57.358 56.400 0.028 0.000 0.840 75 E CB -0.724 28.984 29.700 0.014 0.000 0.772 75 E HN 0.290 nan 8.360 nan 0.000 0.491 76 M N -0.278 119.352 119.600 0.049 0.000 2.562 76 M HA 0.085 4.565 4.480 0.000 0.000 0.257 76 M C 0.089 176.481 176.300 0.154 0.000 1.099 76 M CA 0.742 56.067 55.300 0.043 0.000 1.099 76 M CB 0.411 33.005 32.600 -0.010 0.000 1.427 76 M HN -0.056 nan 8.290 nan 0.000 0.489 77 I N 1.591 122.251 120.570 0.150 0.000 2.697 77 I HA 0.154 4.324 4.170 0.000 0.000 0.279 77 I C -1.581 174.581 176.117 0.075 0.000 1.171 77 I CA -1.383 59.999 61.300 0.138 0.000 1.135 77 I CB 0.698 38.761 38.000 0.104 0.000 1.445 77 I HN -0.073 nan 8.210 nan 0.000 0.541 78 P HA -0.086 nan 4.420 nan 0.000 0.220 78 P C -0.423 176.915 177.300 0.064 0.000 1.148 78 P CA 1.325 64.464 63.100 0.064 0.000 0.803 78 P CB -0.010 31.729 31.700 0.064 0.000 0.782 79 D N -2.220 118.200 120.400 0.034 0.000 2.694 79 D HA 0.480 5.120 4.640 0.000 0.000 0.260 79 D C -1.212 175.065 176.300 -0.037 0.000 1.250 79 D CA -0.758 53.224 54.000 -0.030 0.000 0.763 79 D CB 0.342 41.087 40.800 -0.093 0.000 1.311 79 D HN -0.159 nan 8.370 nan 0.000 0.420 80 I N 0.172 120.698 120.570 -0.074 0.000 2.533 80 I HA 0.341 4.511 4.170 0.000 0.000 0.290 80 I C -0.981 175.102 176.117 -0.057 0.000 1.056 80 I CA -0.607 60.663 61.300 -0.050 0.000 1.057 80 I CB 1.945 39.921 38.000 -0.040 0.000 1.240 80 I HN 0.293 nan 8.210 nan 0.000 0.423 81 Q N 5.033 124.813 119.800 -0.033 0.000 2.375 81 Q HA 0.806 5.146 4.340 0.000 0.000 0.271 81 Q C -1.419 174.584 176.000 0.005 0.000 1.074 81 Q CA -0.786 55.005 55.803 -0.021 0.000 0.808 81 Q CB 3.703 32.429 28.738 -0.021 0.000 1.327 81 Q HN 0.437 nan 8.270 nan 0.000 0.441 82 V N 1.138 121.066 119.914 0.024 0.000 3.098 82 V HA 0.378 4.498 4.120 0.000 0.000 0.294 82 V C -1.843 174.291 176.094 0.066 0.000 1.351 82 V CA -0.406 61.916 62.300 0.038 0.000 0.999 82 V CB 2.499 34.344 31.823 0.036 0.000 1.104 82 V HN 0.836 nan 8.190 nan 0.000 0.438 83 E N 3.128 123.369 120.200 0.067 0.000 2.244 83 E HA 0.876 5.226 4.350 0.000 0.000 0.266 83 E C -0.637 176.018 176.600 0.091 0.000 0.914 83 E CA -0.537 55.926 56.400 0.104 0.000 0.794 83 E CB 2.348 32.095 29.700 0.077 0.000 1.210 83 E HN 1.123 nan 8.360 nan 0.000 0.414 84 A N 0.996 123.901 122.820 0.142 0.000 2.609 84 A HA 0.506 4.826 4.320 0.000 0.000 0.291 84 A C -0.927 176.705 177.584 0.080 0.000 1.096 84 A CA -0.766 51.286 52.037 0.025 0.000 0.684 84 A CB 1.684 20.602 19.000 -0.136 0.000 1.282 84 A HN 0.429 nan 8.150 nan 0.000 0.412 85 T N 2.000 116.547 114.554 -0.012 0.000 2.738 85 T HA 0.459 4.809 4.350 0.000 0.000 0.294 85 T C -0.358 174.333 174.700 -0.015 0.000 0.914 85 T CA 0.687 62.811 62.100 0.040 0.000 1.052 85 T CB -0.985 67.886 68.868 0.004 0.000 0.897 85 T HN 0.310 nan 8.240 nan 0.000 0.522 86 F N 3.357 123.295 119.950 -0.020 0.000 2.368 86 F HA 0.294 4.821 4.527 0.000 0.000 0.308 86 F C -1.019 174.771 175.800 -0.018 0.000 1.198 86 F CA -2.359 55.629 58.000 -0.021 0.000 1.130 86 F CB 0.378 39.367 39.000 -0.017 0.000 1.300 86 F HN 0.354 nan 8.300 nan 0.000 0.537 87 P HA -0.161 nan 4.420 nan 0.000 0.218 87 P C 0.063 177.413 177.300 0.084 0.000 1.148 87 P CA 1.454 64.607 63.100 0.088 0.000 0.822 87 P CB -0.019 31.725 31.700 0.074 0.000 0.784 88 D N -1.401 119.065 120.400 0.110 0.000 2.722 88 D HA 0.298 4.938 4.640 0.000 0.000 0.239 88 D C 0.880 177.216 176.300 0.061 0.000 1.249 88 D CA -0.237 53.799 54.000 0.061 0.000 0.830 88 D CB -0.527 40.290 40.800 0.027 0.000 1.025 88 D HN 0.129 nan 8.370 nan 0.000 0.486 89 G N 0.014 108.868 108.800 0.089 0.000 2.685 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.387 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.387 89 G C -0.491 174.490 174.900 0.135 0.000 1.324 89 G CA -0.529 44.619 45.100 0.080 0.000 0.878 89 G HN 0.249 nan 8.290 nan 0.000 0.527 90 S N 1.387 117.148 115.700 0.102 0.000 2.531 90 S HA 0.550 5.021 4.470 0.000 0.000 0.279 90 S C 0.274 174.930 174.600 0.093 0.000 1.305 90 S CA -0.079 58.200 58.200 0.132 0.000 1.058 90 S CB 1.038 64.285 63.200 0.077 0.000 0.899 90 S HN 0.646 nan 8.310 nan 0.000 0.493 91 K N 1.418 121.903 120.400 0.142 0.000 2.482 91 K HA 0.489 4.809 4.320 0.000 0.000 0.257 91 K C -1.088 175.537 176.600 0.041 0.000 0.969 91 K CA -0.897 55.352 56.287 -0.063 0.000 0.842 91 K CB 1.951 34.130 32.500 -0.536 0.000 1.359 91 K HN 0.456 nan 8.250 nan 0.000 0.441 92 L N 0.870 122.080 121.223 -0.022 0.000 2.295 92 L HA 0.487 4.827 4.340 0.000 0.000 0.285 92 L C -1.166 175.710 176.870 0.010 0.000 1.035 92 L CA -0.459 54.394 54.840 0.022 0.000 0.806 92 L CB 1.607 43.669 42.059 0.005 0.000 1.214 92 L HN 0.290 nan 8.230 nan 0.000 0.426 93 V N 4.094 124.043 119.914 0.058 0.000 2.409 93 V HA 0.520 4.640 4.120 0.000 0.000 0.291 93 V C -0.098 175.998 176.094 0.003 0.000 1.020 93 V CA -0.396 61.935 62.300 0.052 0.000 0.848 93 V CB 1.646 33.549 31.823 0.134 0.000 0.990 93 V HN 0.888 nan 8.190 nan 0.000 0.430 94 T N 4.536 119.062 114.554 -0.047 0.000 2.779 94 T HA 0.542 4.892 4.350 0.000 0.000 0.280 94 T C -0.325 174.241 174.700 -0.223 0.000 0.987 94 T CA -0.382 61.622 62.100 -0.161 0.000 0.966 94 T CB 1.552 70.284 68.868 -0.227 0.000 0.933 94 T HN 0.330 nan 8.240 nan 0.000 0.442 95 V N 5.304 125.088 119.914 -0.217 0.000 2.334 95 V HA 0.292 4.412 4.120 0.000 0.000 0.281 95 V C 0.033 175.995 176.094 -0.219 0.000 1.016 95 V CA -0.948 61.263 62.300 -0.147 0.000 0.832 95 V CB 0.501 32.294 31.823 -0.051 0.000 0.999 95 V HN 0.841 nan 8.190 nan 0.000 0.439 96 H N 4.930 123.999 119.070 -0.002 0.000 2.548 96 H HA 0.267 4.823 4.556 0.000 0.000 0.331 96 H C 0.468 175.786 175.328 -0.016 0.000 1.093 96 H CA -0.306 55.740 56.048 -0.004 0.000 1.367 96 H CB 0.836 30.597 29.762 -0.001 0.000 1.455 96 H HN 0.662 nan 8.280 nan 0.000 0.519 97 N N 2.512 121.272 118.700 0.100 0.000 2.686 97 N HA -0.148 4.592 4.740 0.000 0.000 0.261 97 N C -1.648 173.863 175.510 0.001 0.000 1.001 97 N CA 0.273 53.350 53.050 0.046 0.000 0.764 97 N CB -0.589 37.926 38.487 0.046 0.000 0.898 97 N HN 0.591 nan 8.380 nan 0.000 0.544 98 P HA -0.109 nan 4.420 nan 0.000 0.218 98 P C 0.627 177.886 177.300 -0.069 0.000 1.149 98 P CA 1.106 64.169 63.100 -0.062 0.000 0.817 98 P CB 0.444 32.111 31.700 -0.056 0.000 0.785 99 I N 1.417 121.965 120.570 -0.036 0.000 2.354 99 I HA 0.361 4.531 4.170 0.000 0.000 0.292 99 I C 0.630 176.740 176.117 -0.012 0.000 0.989 99 I CA -1.030 60.253 61.300 -0.028 0.000 1.188 99 I CB 1.359 39.350 38.000 -0.016 0.000 1.342 99 I HN -0.130 nan 8.210 nan 0.000 0.457 100 I N 0.000 120.565 120.570 -0.009 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.303 61.300 0.005 0.000 1.566 100 I CB 0.000 38.005 38.000 0.009 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494