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 2pei_1_B DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAXX LENKELVLRI LTVRENLAEG VLEFLPEXVL SQIKQSNGNH DATA SEQUENCE RRSLLER 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.687 176.600 0.144 0.000 1.382 2 E CA 0.000 56.423 56.400 0.039 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 3 F N 1.488 121.438 119.950 -0.000 0.000 2.171 3 F HA -0.034 4.292 4.527 -0.335 0.000 0.300 3 F C 2.627 178.427 175.800 -0.000 0.000 1.090 3 F CA 1.880 59.880 58.000 -0.000 0.000 1.293 3 F CB 0.309 39.309 39.000 -0.000 0.000 1.013 3 F HN 0.312 nan 8.300 nan 0.000 0.486 4 K N 1.100 121.620 120.400 0.199 0.000 2.025 4 K HA -0.213 3.905 4.320 -0.336 0.000 0.207 4 K C 2.141 178.787 176.600 0.076 0.000 1.049 4 K CA 1.258 57.609 56.287 0.106 0.000 0.933 4 K CB -0.174 32.373 32.500 0.078 0.000 0.714 4 K HN 0.034 nan 8.250 nan 0.000 0.438 5 K N 0.506 120.951 120.400 0.075 0.000 2.147 5 K HA -0.097 4.021 4.320 -0.336 0.000 0.205 5 K C 1.891 178.523 176.600 0.055 0.000 1.049 5 K CA 1.191 57.510 56.287 0.054 0.000 0.936 5 K CB 0.108 32.635 32.500 0.045 0.000 0.722 5 K HN 0.052 nan 8.250 nan 0.000 0.446 6 V N 1.037 120.999 119.914 0.080 0.000 2.283 6 V HA -0.208 3.710 4.120 -0.336 0.000 0.243 6 V C 2.406 178.519 176.094 0.031 0.000 1.039 6 V CA 1.847 64.186 62.300 0.065 0.000 1.016 6 V CB -0.608 31.280 31.823 0.108 0.000 0.650 6 V HN 0.425 nan 8.190 nan 0.000 0.449 7 A N 0.466 123.300 122.820 0.023 0.000 1.873 7 A HA -0.321 3.797 4.320 -0.336 0.000 0.218 7 A C 2.455 180.041 177.584 0.004 0.000 1.193 7 A CA 3.311 55.344 52.037 -0.006 0.000 0.629 7 A CB -0.954 18.037 19.000 -0.015 0.000 0.826 7 A HN 0.536 nan 8.150 nan 0.000 0.447 8 K N -0.328 120.082 120.400 0.017 0.000 2.097 8 K HA -0.122 3.997 4.320 -0.336 0.000 0.206 8 K C 1.841 178.451 176.600 0.016 0.000 1.049 8 K CA 1.918 58.215 56.287 0.017 0.000 0.933 8 K CB -0.688 31.825 32.500 0.021 0.000 0.717 8 K HN 0.754 nan 8.250 nan 0.000 0.442 9 E N -0.499 119.712 120.200 0.018 0.000 2.158 9 E HA -0.056 4.092 4.350 -0.336 0.000 0.191 9 E C 2.224 178.830 176.600 0.010 0.000 0.982 9 E CA 1.311 57.721 56.400 0.016 0.000 0.823 9 E CB 0.149 29.860 29.700 0.017 0.000 0.766 9 E HN 0.595 nan 8.360 nan 0.000 0.468 10 T N 0.509 115.065 114.554 0.004 0.000 2.821 10 T HA -0.095 4.053 4.350 -0.336 0.000 0.267 10 T C 1.910 176.610 174.700 0.001 0.000 1.046 10 T CA 1.018 63.115 62.100 -0.005 0.000 1.139 10 T CB -0.105 68.753 68.868 -0.016 0.000 0.871 10 T HN 0.198 nan 8.240 nan 0.000 0.454 11 A N 1.283 124.106 122.820 0.005 0.000 1.873 11 A HA 0.043 4.161 4.320 -0.336 0.000 0.215 11 A C 2.273 179.870 177.584 0.022 0.000 1.186 11 A CA 0.996 53.039 52.037 0.011 0.000 0.616 11 A CB -0.761 18.243 19.000 0.007 0.000 0.823 11 A HN 0.479 nan 8.150 nan 0.000 0.442 12 I N -0.316 120.268 120.570 0.022 0.000 2.163 12 I HA -0.274 3.694 4.170 -0.336 0.000 0.243 12 I C 2.647 178.786 176.117 0.037 0.000 1.085 12 I CA 1.877 63.194 61.300 0.029 0.000 1.347 12 I CB -0.715 37.300 38.000 0.025 0.000 1.044 12 I HN 0.265 nan 8.210 nan 0.000 0.408 13 T N 1.302 115.874 114.554 0.030 0.000 2.665 13 T HA -0.198 3.950 4.350 -0.336 0.000 0.268 13 T C 1.941 176.685 174.700 0.073 0.000 1.035 13 T CA 1.443 63.565 62.100 0.037 0.000 1.151 13 T CB -0.392 68.480 68.868 0.006 0.000 0.862 13 T HN 0.241 nan 8.240 nan 0.000 0.438 14 L N 0.767 122.026 121.223 0.061 0.000 2.046 14 L HA -0.167 3.971 4.340 -0.336 0.000 0.208 14 L C 2.961 179.906 176.870 0.125 0.000 1.077 14 L CA 1.552 56.451 54.840 0.099 0.000 0.747 14 L CB -0.564 41.529 42.059 0.056 0.000 0.896 14 L HN 0.374 nan 8.230 nan 0.000 0.432 15 Q N -0.754 119.094 119.800 0.080 0.000 2.124 15 Q HA -0.232 3.907 4.340 -0.336 0.000 0.202 15 Q C 2.278 178.322 176.000 0.074 0.000 0.977 15 Q CA 2.053 57.896 55.803 0.066 0.000 0.850 15 Q CB -0.011 28.755 28.738 0.046 0.000 0.901 15 Q HN 0.338 nan 8.270 nan 0.000 0.429 16 S N -0.732 115.019 115.700 0.085 0.000 2.355 16 S HA -0.148 4.120 4.470 -0.336 0.000 0.222 16 S C 1.589 176.259 174.600 0.116 0.000 1.031 16 S CA 0.997 59.245 58.200 0.079 0.000 0.993 16 S CB -0.478 62.765 63.200 0.072 0.000 0.859 16 S HN 0.622 nan 8.310 nan 0.000 0.453 17 Y N 1.809 122.131 120.300 0.036 0.000 2.224 17 Y HA -0.015 4.515 4.550 -0.033 0.000 0.289 17 Y C 1.858 177.834 175.900 0.126 0.000 1.146 17 Y CA 1.346 59.491 58.100 0.075 0.000 1.182 17 Y CB -0.253 38.233 38.460 0.043 0.000 0.983 17 Y HN 0.217 nan 8.280 nan 0.000 0.524 18 L N -1.295 119.990 121.223 0.103 0.000 2.156 18 L HA -0.184 3.954 4.340 -0.336 0.000 0.208 18 L C 2.225 179.071 176.870 -0.041 0.000 1.095 18 L CA 1.488 56.340 54.840 0.021 0.000 0.770 18 L CB -0.669 41.432 42.059 0.070 0.000 0.914 18 L HN 0.163 nan 8.230 nan 0.000 0.439 19 T N -0.994 113.550 114.554 -0.016 0.000 2.720 19 T HA -0.292 3.856 4.350 -0.336 0.000 0.268 19 T C 1.650 176.290 174.700 -0.101 0.000 1.037 19 T CA 1.787 63.861 62.100 -0.043 0.000 1.144 19 T CB -0.433 68.419 68.868 -0.028 0.000 0.864 19 T HN 0.392 nan 8.240 nan 0.000 0.444 20 Y N 1.766 121.922 120.300 -0.239 0.000 2.181 20 Y HA -0.151 4.217 4.550 -0.302 0.000 0.288 20 Y C 2.621 178.356 175.900 -0.274 0.000 1.146 20 Y CA 1.386 59.316 58.100 -0.283 0.000 1.164 20 Y CB -0.433 37.831 38.460 -0.327 0.000 0.982 20 Y HN 0.017 nan 8.280 nan 0.000 0.515 21 Q N 0.717 120.229 119.800 -0.478 0.000 2.124 21 Q HA -0.095 4.043 4.340 -0.336 0.000 0.202 21 Q C 2.371 178.183 176.000 -0.313 0.000 0.977 21 Q CA 1.826 57.355 55.803 -0.456 0.000 0.850 21 Q CB -0.678 27.898 28.738 -0.269 0.000 0.901 21 Q HN 0.619 nan 8.270 nan 0.000 0.429 22 A N -0.984 121.708 122.820 -0.214 0.000 1.929 22 A HA -0.087 4.031 4.320 -0.336 0.000 0.216 22 A C 2.220 179.724 177.584 -0.135 0.000 1.176 22 A CA 1.392 53.350 52.037 -0.131 0.000 0.628 22 A CB -0.610 18.345 19.000 -0.075 0.000 0.816 22 A HN 0.231 nan 8.150 nan 0.000 0.444 23 V N 0.108 119.920 119.914 -0.169 0.000 2.343 23 V HA -0.262 3.656 4.120 -0.336 0.000 0.247 23 V C 3.292 179.288 176.094 -0.163 0.000 1.051 23 V CA 2.479 64.708 62.300 -0.118 0.000 1.036 23 V CB -1.556 30.215 31.823 -0.088 0.000 0.654 23 V HN 0.714 nan 8.190 nan 0.000 0.451 24 R N -0.120 120.181 120.500 -0.332 0.000 2.105 24 R HA -0.178 3.960 4.340 -0.336 0.000 0.239 24 R C 2.126 178.330 176.300 -0.160 0.000 1.135 24 R CA 2.165 58.091 56.100 -0.291 0.000 0.967 24 R CB -1.192 28.835 30.300 -0.455 0.000 0.861 24 R HN 0.468 nan 8.270 nan 0.000 0.442 25 L N 0.185 121.320 121.223 -0.147 0.000 2.095 25 L HA 0.218 4.356 4.340 -0.336 0.000 0.204 25 L C 2.320 179.156 176.870 -0.056 0.000 1.080 25 L CA 1.366 56.153 54.840 -0.088 0.000 0.759 25 L CB -0.383 41.627 42.059 -0.081 0.000 0.914 25 L HN 0.399 nan 8.230 nan 0.000 0.439 26 I N -1.187 119.352 120.570 -0.053 0.000 2.614 26 I HA -0.227 3.742 4.170 -0.336 0.000 0.258 26 I C 2.436 178.544 176.117 -0.015 0.000 1.189 26 I CA 0.955 62.238 61.300 -0.029 0.000 1.462 26 I CB -0.201 37.787 38.000 -0.021 0.000 1.092 26 I HN 0.246 nan 8.210 nan 0.000 0.442 27 S N -0.026 115.661 115.700 -0.020 0.000 2.362 27 S HA -0.152 4.116 4.470 -0.336 0.000 0.221 27 S C 1.927 176.526 174.600 -0.001 0.000 1.032 27 S CA 1.057 59.258 58.200 0.001 0.000 0.973 27 S CB 0.024 63.222 63.200 -0.002 0.000 0.849 27 S HN 0.384 nan 8.310 nan 0.000 0.465 28 Q N 0.787 120.577 119.800 -0.016 0.000 2.014 28 Q HA -0.236 3.902 4.340 -0.336 0.000 0.207 28 Q C 2.381 178.377 176.000 -0.007 0.000 0.993 28 Q CA 2.192 57.989 55.803 -0.010 0.000 0.850 28 Q CB -0.245 28.483 28.738 -0.017 0.000 0.916 28 Q HN 0.545 nan 8.270 nan 0.000 0.417 29 Q N 0.032 119.824 119.800 -0.012 0.000 2.062 29 Q HA -0.199 3.939 4.340 -0.336 0.000 0.209 29 Q C 2.061 178.057 176.000 -0.006 0.000 0.996 29 Q CA 1.547 57.344 55.803 -0.011 0.000 0.859 29 Q CB -0.203 28.526 28.738 -0.015 0.000 0.920 29 Q HN 0.384 nan 8.270 nan 0.000 0.415 30 L N 0.292 121.513 121.223 -0.003 0.000 2.275 30 L HA -0.147 3.992 4.340 -0.336 0.000 0.215 30 L C 2.497 179.374 176.870 0.011 0.000 1.119 30 L CA 1.086 55.927 54.840 0.002 0.000 0.790 30 L CB -0.424 41.641 42.059 0.011 0.000 0.919 30 L HN 0.330 nan 8.230 nan 0.000 0.443 31 S N -0.584 115.124 115.700 0.013 0.000 2.436 31 S HA -0.116 4.152 4.470 -0.336 0.000 0.228 31 S C 1.985 176.592 174.600 0.011 0.000 1.014 31 S CA 0.946 59.156 58.200 0.018 0.000 0.950 31 S CB -0.247 62.964 63.200 0.020 0.000 0.784 31 S HN 0.471 nan 8.310 nan 0.000 0.504 32 E N 1.247 121.450 120.200 0.005 0.000 2.358 32 E HA 0.038 4.186 4.350 -0.336 0.000 0.195 32 E C 1.933 178.533 176.600 0.000 0.000 1.010 32 E CA 1.340 57.742 56.400 0.002 0.000 0.856 32 E CB -1.018 28.682 29.700 -0.000 0.000 0.795 32 E HN 0.938 nan 8.360 nan 0.000 0.504 33 T N -4.254 110.299 114.554 -0.002 0.000 3.057 33 T HA 0.139 4.287 4.350 -0.336 0.000 0.254 33 T C 0.676 175.371 174.700 -0.008 0.000 0.965 33 T CA 0.557 62.654 62.100 -0.006 0.000 0.978 33 T CB 0.319 69.181 68.868 -0.011 0.000 1.169 33 T HN 0.177 nan 8.240 nan 0.000 0.489 34 N N 1.785 120.481 118.700 -0.006 0.000 2.673 34 N HA 0.343 4.881 4.740 -0.336 0.000 0.265 34 N C -2.533 172.982 175.510 0.008 0.000 1.709 34 N CA -1.798 51.247 53.050 -0.008 0.000 0.792 34 N CB 1.470 39.942 38.487 -0.025 0.000 1.286 34 N HN 0.061 nan 8.380 nan 0.000 0.506 35 P HA -0.058 nan 4.420 nan 0.000 0.222 35 P C 1.348 178.678 177.300 0.050 0.000 1.142 35 P CA 0.846 63.966 63.100 0.033 0.000 0.788 35 P CB 0.152 31.869 31.700 0.028 0.000 0.767 36 G N 0.793 109.617 108.800 0.039 0.000 2.552 36 G HA2 -0.268 3.491 3.960 -0.336 0.000 0.216 36 G HA3 -0.268 3.491 3.960 -0.336 0.000 0.216 36 G C 1.536 176.494 174.900 0.096 0.000 1.240 36 G CA 0.453 45.587 45.100 0.055 0.000 0.796 36 G HN 0.249 nan 8.290 nan 0.000 0.568 37 Q N 0.439 120.261 119.800 0.037 0.000 2.443 37 Q HA -0.041 4.098 4.340 -0.336 0.000 0.213 37 Q C 2.778 178.869 176.000 0.153 0.000 0.982 37 Q CA 0.878 56.701 55.803 0.034 0.000 0.894 37 Q CB -0.172 28.505 28.738 -0.101 0.000 0.947 37 Q HN 0.503 nan 8.270 nan 0.000 0.480 38 A N 1.345 124.238 122.820 0.121 0.000 1.831 38 A HA -0.078 4.040 4.320 -0.336 0.000 0.213 38 A C 2.542 180.224 177.584 0.163 0.000 1.223 38 A CA 1.388 53.501 52.037 0.128 0.000 0.604 38 A CB -1.333 17.712 19.000 0.075 0.000 0.878 38 A HN 0.313 nan 8.150 nan 0.000 0.450 39 I N -1.860 118.791 120.570 0.135 0.000 2.181 39 I HA -0.309 3.660 4.170 -0.336 0.000 0.247 39 I C 2.465 178.684 176.117 0.169 0.000 1.081 39 I CA 2.812 64.186 61.300 0.123 0.000 1.340 39 I CB -2.062 35.997 38.000 0.099 0.000 1.036 39 I HN 0.766 nan 8.210 nan 0.000 0.417 40 W N 0.237 121.561 121.300 0.039 0.000 2.317 40 W HA -0.208 4.250 4.660 -0.338 0.000 0.318 40 W C 2.219 178.791 176.519 0.089 0.000 1.227 40 W CA 2.762 60.139 57.345 0.054 0.000 1.269 40 W CB -0.375 29.105 29.460 0.032 0.000 1.155 40 W HN 0.390 nan 8.180 nan 0.000 0.484 41 L N 1.087 122.592 121.223 0.470 0.000 2.093 41 L HA 0.068 4.206 4.340 -0.336 0.000 0.208 41 L C 2.449 179.430 176.870 0.185 0.000 1.085 41 L CA 2.570 57.630 54.840 0.365 0.000 0.755 41 L CB -1.454 40.812 42.059 0.344 0.000 0.904 41 L HN 0.100 nan 8.230 nan 0.000 0.435 42 G N -1.239 107.642 108.800 0.134 0.000 2.442 42 G HA2 -0.323 3.435 3.960 -0.336 0.000 0.219 42 G HA3 -0.323 3.435 3.960 -0.336 0.000 0.219 42 G C 1.422 176.341 174.900 0.031 0.000 1.141 42 G CA 1.098 46.251 45.100 0.089 0.000 0.763 42 G HN 0.540 nan 8.290 nan 0.000 0.554 43 E N 0.225 120.399 120.200 -0.044 0.000 2.158 43 E HA 0.070 4.218 4.350 -0.336 0.000 0.191 43 E C 1.987 178.460 176.600 -0.212 0.000 0.982 43 E CA 0.809 57.125 56.400 -0.139 0.000 0.823 43 E CB -0.568 29.015 29.700 -0.196 0.000 0.766 43 E HN 0.542 nan 8.360 nan 0.000 0.468 44 F N 1.048 120.742 119.950 -0.428 0.000 2.259 44 F HA -0.006 4.316 4.527 -0.341 0.000 0.298 44 F C 2.470 178.196 175.800 -0.124 0.000 1.088 44 F CA 1.605 59.357 58.000 -0.414 0.000 1.358 44 F CB 0.200 38.807 39.000 -0.655 0.000 1.040 44 F HN 0.156 nan 8.300 nan 0.000 0.505 45 S N 0.421 116.249 115.700 0.214 0.000 2.447 45 S HA -0.139 4.129 4.470 -0.336 0.000 0.233 45 S C 2.205 176.850 174.600 0.077 0.000 1.006 45 S CA 1.215 59.599 58.200 0.307 0.000 0.957 45 S CB -0.500 62.901 63.200 0.335 0.000 0.773 45 S HN 0.552 nan 8.310 nan 0.000 0.507 46 K N 2.370 122.740 120.400 -0.050 0.000 1.973 46 K HA -0.035 4.083 4.320 -0.336 0.000 0.210 46 K C 1.785 178.254 176.600 -0.219 0.000 1.045 46 K CA 1.410 57.635 56.287 -0.104 0.000 0.937 46 K CB -1.064 31.369 32.500 -0.111 0.000 0.721 46 K HN 0.536 nan 8.250 nan 0.000 0.438 47 R N 0.048 120.309 120.500 -0.398 0.000 2.355 47 R HA -0.035 4.103 4.340 -0.336 0.000 0.219 47 R C -0.207 175.479 176.300 -1.024 0.000 1.107 47 R CA 0.718 56.411 56.100 -0.678 0.000 1.021 47 R CB -0.294 29.509 30.300 -0.828 0.000 0.852 47 R HN 0.584 nan 8.270 nan 0.000 0.475 48 H N 0.088 118.984 119.070 -0.289 0.000 2.966 48 H HA 0.248 4.601 4.556 -0.339 0.000 0.347 48 H C -2.634 172.756 175.328 0.103 0.000 1.048 48 H CA -2.703 53.249 56.048 -0.160 0.000 1.295 48 H CB 2.158 31.691 29.762 -0.382 0.000 1.744 48 H HN -0.092 nan 8.280 nan 0.000 0.513 49 P HA 0.074 nan 4.420 nan 0.000 0.282 49 P C 1.030 178.461 177.300 0.218 0.000 1.262 49 P CA -0.403 62.798 63.100 0.170 0.000 0.773 49 P CB 1.406 33.161 31.700 0.092 0.000 0.879 50 I N 3.617 124.237 120.570 0.084 0.000 2.454 50 I HA -0.268 3.701 4.170 -0.336 0.000 0.254 50 I C 1.920 177.996 176.117 -0.069 0.000 1.156 50 I CA 1.734 62.909 61.300 -0.208 0.000 1.433 50 I CB -0.380 37.458 38.000 -0.270 0.000 1.082 50 I HN 0.232 nan 8.210 nan 0.000 0.432 51 Q N 0.828 120.626 119.800 -0.004 0.000 2.234 51 Q HA -0.105 4.033 4.340 -0.336 0.000 0.206 51 Q C 0.593 176.613 176.000 0.034 0.000 0.980 51 Q CA 1.097 56.905 55.803 0.009 0.000 0.869 51 Q CB -0.243 28.499 28.738 0.007 0.000 0.912 51 Q HN 0.486 nan 8.270 nan 0.000 0.436 52 E N 0.377 120.614 120.200 0.063 0.000 2.028 52 E HA 0.063 4.212 4.350 -0.336 0.000 0.275 52 E C 0.575 177.242 176.600 0.111 0.000 1.171 52 E CA 0.164 56.614 56.400 0.083 0.000 1.186 52 E CB 0.458 30.216 29.700 0.097 0.000 1.256 52 E HN 0.317 nan 8.360 nan 0.000 0.474 53 S N 1.462 117.207 115.700 0.075 0.000 2.359 53 S HA -0.214 4.054 4.470 -0.336 0.000 0.224 53 S C 1.295 175.981 174.600 0.144 0.000 1.035 53 S CA 1.136 59.384 58.200 0.080 0.000 1.018 53 S CB -0.003 63.218 63.200 0.036 0.000 0.876 53 S HN 0.225 nan 8.310 nan 0.000 0.448 54 D N 1.667 122.130 120.400 0.104 0.000 2.178 54 D HA 0.012 4.450 4.640 -0.336 0.000 0.201 54 D C 1.955 178.319 176.300 0.108 0.000 0.980 54 D CA 0.965 55.023 54.000 0.096 0.000 0.842 54 D CB -0.316 40.523 40.800 0.065 0.000 0.948 54 D HN 0.426 nan 8.370 nan 0.000 0.472 55 L N -0.573 120.720 121.223 0.116 0.000 2.179 55 L HA -0.119 4.020 4.340 -0.336 0.000 0.208 55 L C 2.366 179.306 176.870 0.116 0.000 1.096 55 L CA 0.501 55.398 54.840 0.094 0.000 0.779 55 L CB -0.370 41.739 42.059 0.082 0.000 0.922 55 L HN 0.036 nan 8.230 nan 0.000 0.443 56 Y N 0.876 121.214 120.300 0.063 0.000 2.145 56 Y HA -0.246 4.112 4.550 -0.320 0.000 0.286 56 Y C 2.294 178.289 175.900 0.159 0.000 1.145 56 Y CA 1.617 59.802 58.100 0.141 0.000 1.148 56 Y CB 0.018 38.591 38.460 0.187 0.000 0.981 56 Y HN -0.001 nan 8.280 nan 0.000 0.507 57 L N -0.234 121.164 121.223 0.292 0.000 2.044 57 L HA -0.151 3.987 4.340 -0.336 0.000 0.205 57 L C 2.342 179.245 176.870 0.055 0.000 1.075 57 L CA 1.530 56.463 54.840 0.156 0.000 0.747 57 L CB -0.615 41.534 42.059 0.150 0.000 0.903 57 L HN 0.134 nan 8.230 nan 0.000 0.435 58 E N 0.485 120.719 120.200 0.057 0.000 2.130 58 E HA -0.164 3.984 4.350 -0.336 0.000 0.196 58 E C 1.132 177.734 176.600 0.004 0.000 0.998 58 E CA 0.859 57.274 56.400 0.025 0.000 0.806 58 E CB -0.072 29.644 29.700 0.027 0.000 0.738 58 E HN 0.510 nan 8.360 nan 0.000 0.459 63 E N -0.053 120.204 120.200 0.095 0.000 2.251 63 E HA 0.166 4.315 4.350 -0.336 0.000 0.194 63 E C 0.225 176.831 176.600 0.011 0.000 0.964 63 E CA 0.465 56.950 56.400 0.141 0.000 0.868 63 E CB 0.547 30.471 29.700 0.374 0.000 0.828 63 E HN 0.167 nan 8.360 nan 0.000 0.481 64 N N 0.475 119.129 118.700 -0.077 0.000 2.824 64 N HA 0.078 4.616 4.740 -0.336 0.000 0.224 64 N C -0.275 175.137 175.510 -0.163 0.000 1.418 64 N CA 0.019 52.942 53.050 -0.212 0.000 0.743 64 N CB 0.479 38.686 38.487 -0.467 0.000 1.395 64 N HN -0.160 nan 8.380 nan 0.000 0.548 65 K N 0.281 120.614 120.400 -0.112 0.000 2.097 65 K HA -0.050 4.069 4.320 -0.336 0.000 0.206 65 K C 1.187 177.736 176.600 -0.085 0.000 1.049 65 K CA 1.136 57.373 56.287 -0.082 0.000 0.933 65 K CB 0.337 32.802 32.500 -0.058 0.000 0.717 65 K HN 0.476 nan 8.250 nan 0.000 0.442 66 E N 0.578 120.716 120.200 -0.103 0.000 2.058 66 E HA -0.212 3.936 4.350 -0.336 0.000 0.194 66 E C 1.969 178.515 176.600 -0.091 0.000 0.997 66 E CA 1.021 57.366 56.400 -0.092 0.000 0.801 66 E CB -0.078 29.560 29.700 -0.104 0.000 0.746 66 E HN 0.122 nan 8.360 nan 0.000 0.450 67 L N 0.583 121.732 121.223 -0.124 0.000 2.201 67 L HA -0.131 4.007 4.340 -0.336 0.000 0.212 67 L C 2.168 178.997 176.870 -0.069 0.000 1.105 67 L CA 0.965 55.741 54.840 -0.107 0.000 0.775 67 L CB -0.084 41.880 42.059 -0.159 0.000 0.913 67 L HN -0.068 nan 8.230 nan 0.000 0.440 68 V N -0.494 119.377 119.914 -0.073 0.000 2.261 68 V HA -0.323 3.595 4.120 -0.336 0.000 0.246 68 V C 2.447 178.530 176.094 -0.019 0.000 1.047 68 V CA 2.096 64.375 62.300 -0.036 0.000 1.015 68 V CB -0.584 31.217 31.823 -0.037 0.000 0.642 68 V HN 0.388 nan 8.190 nan 0.000 0.446 69 L N -0.723 120.483 121.223 -0.029 0.000 2.127 69 L HA -0.167 3.971 4.340 -0.336 0.000 0.211 69 L C 2.841 179.700 176.870 -0.019 0.000 1.089 69 L CA 1.313 56.140 54.840 -0.021 0.000 0.757 69 L CB -0.645 41.398 42.059 -0.026 0.000 0.899 69 L HN 0.235 nan 8.230 nan 0.000 0.434 70 R N 0.220 120.704 120.500 -0.026 0.000 2.075 70 R HA -0.058 4.080 4.340 -0.336 0.000 0.232 70 R C 2.211 178.503 176.300 -0.013 0.000 1.126 70 R CA 1.341 57.427 56.100 -0.023 0.000 0.963 70 R CB -0.563 29.718 30.300 -0.031 0.000 0.858 70 R HN 0.388 nan 8.270 nan 0.000 0.435 71 I N 0.947 121.515 120.570 -0.004 0.000 2.226 71 I HA -0.284 3.684 4.170 -0.336 0.000 0.245 71 I C 2.199 178.320 176.117 0.007 0.000 1.100 71 I CA 1.168 62.473 61.300 0.008 0.000 1.374 71 I CB -0.250 37.775 38.000 0.041 0.000 1.057 71 I HN 0.066 nan 8.210 nan 0.000 0.413 72 L N -0.315 120.914 121.223 0.009 0.000 2.141 72 L HA -0.174 3.964 4.340 -0.336 0.000 0.209 72 L C 2.526 179.397 176.870 0.002 0.000 1.094 72 L CA 1.314 56.160 54.840 0.009 0.000 0.763 72 L CB -0.998 41.066 42.059 0.009 0.000 0.908 72 L HN 0.237 nan 8.230 nan 0.000 0.437 73 T N -0.634 113.918 114.554 -0.003 0.000 2.770 73 T HA -0.103 4.045 4.350 -0.336 0.000 0.263 73 T C 2.048 176.745 174.700 -0.006 0.000 1.039 73 T CA 1.083 63.180 62.100 -0.005 0.000 1.142 73 T CB -0.104 68.758 68.868 -0.009 0.000 0.868 73 T HN 0.020 nan 8.240 nan 0.000 0.435 74 V N 2.898 122.806 119.914 -0.010 0.000 2.343 74 V HA -0.206 3.712 4.120 -0.336 0.000 0.247 74 V C 2.735 178.821 176.094 -0.013 0.000 1.051 74 V CA 2.021 64.312 62.300 -0.014 0.000 1.036 74 V CB -0.695 31.115 31.823 -0.023 0.000 0.654 74 V HN 0.533 nan 8.190 nan 0.000 0.451 75 R N 0.936 121.429 120.500 -0.012 0.000 2.105 75 R HA -0.241 3.898 4.340 -0.336 0.000 0.239 75 R C 2.118 178.419 176.300 0.002 0.000 1.135 75 R CA 2.244 58.339 56.100 -0.008 0.000 0.967 75 R CB -0.635 29.662 30.300 -0.004 0.000 0.861 75 R HN 0.627 nan 8.270 nan 0.000 0.442 76 E N 0.686 120.888 120.200 0.003 0.000 2.150 76 E HA -0.154 3.995 4.350 -0.336 0.000 0.193 76 E C 1.341 177.944 176.600 0.004 0.000 0.985 76 E CA 1.024 57.426 56.400 0.004 0.000 0.814 76 E CB 0.061 29.763 29.700 0.003 0.000 0.752 76 E HN 0.404 nan 8.360 nan 0.000 0.466 77 N N 0.574 119.276 118.700 0.003 0.000 2.142 77 N HA -0.125 4.413 4.740 -0.336 0.000 0.186 77 N C 1.969 177.487 175.510 0.013 0.000 1.023 77 N CA 0.862 53.916 53.050 0.006 0.000 0.852 77 N CB -0.197 38.291 38.487 0.003 0.000 0.998 77 N HN 0.247 nan 8.380 nan 0.000 0.424 78 L N 0.719 121.950 121.223 0.012 0.000 2.017 78 L HA -0.102 4.036 4.340 -0.336 0.000 0.208 78 L C 2.471 179.361 176.870 0.033 0.000 1.073 78 L CA 1.126 55.981 54.840 0.024 0.000 0.745 78 L CB -0.591 41.477 42.059 0.015 0.000 0.894 78 L HN 0.094 nan 8.230 nan 0.000 0.432 79 A N -0.138 122.696 122.820 0.024 0.000 1.892 79 A HA -0.231 3.888 4.320 -0.336 0.000 0.218 79 A C 2.183 179.771 177.584 0.007 0.000 1.188 79 A CA 1.753 53.803 52.037 0.022 0.000 0.631 79 A CB -0.467 18.543 19.000 0.016 0.000 0.822 79 A HN 0.421 nan 8.150 nan 0.000 0.447 80 E N -0.910 119.291 120.200 0.001 0.000 2.268 80 E HA -0.101 4.047 4.350 -0.336 0.000 0.195 80 E C 1.994 178.587 176.600 -0.011 0.000 0.995 80 E CA 0.931 57.323 56.400 -0.014 0.000 0.836 80 E CB -0.280 29.414 29.700 -0.010 0.000 0.763 80 E HN 0.636 nan 8.360 nan 0.000 0.491 81 G N 0.230 109.045 108.800 0.024 0.000 2.539 81 G HA2 -0.022 3.736 3.960 -0.336 0.000 0.215 81 G HA3 -0.022 3.736 3.960 -0.336 0.000 0.215 81 G C 1.586 176.561 174.900 0.126 0.000 1.141 81 G CA 0.103 45.244 45.100 0.070 0.000 0.806 81 G HN 0.114 nan 8.290 nan 0.000 0.533 82 V N -0.252 119.718 119.914 0.093 0.000 2.996 82 V HA 0.182 4.100 4.120 -0.336 0.000 0.235 82 V C 2.433 178.581 176.094 0.091 0.000 1.205 82 V CA 0.108 62.502 62.300 0.157 0.000 1.225 82 V CB 0.250 32.148 31.823 0.125 0.000 0.995 82 V HN 0.147 nan 8.190 nan 0.000 0.484 83 L N 1.494 122.727 121.223 0.017 0.000 2.013 83 L HA -0.201 3.937 4.340 -0.336 0.000 0.212 83 L C 2.780 179.606 176.870 -0.074 0.000 1.073 83 L CA 2.833 57.666 54.840 -0.012 0.000 0.753 83 L CB -1.222 40.823 42.059 -0.023 0.000 0.890 83 L HN 0.569 nan 8.230 nan 0.000 0.432 84 E N -1.658 118.417 120.200 -0.208 0.000 2.409 84 E HA -0.172 3.976 4.350 -0.336 0.000 0.198 84 E C 1.924 178.336 176.600 -0.313 0.000 1.024 84 E CA 1.118 57.341 56.400 -0.295 0.000 0.861 84 E CB -1.060 28.403 29.700 -0.396 0.000 0.788 84 E HN 0.579 nan 8.360 nan 0.000 0.521 85 F N -0.797 119.154 119.950 0.001 0.000 2.789 85 F HA 0.169 4.490 4.527 -0.342 0.000 0.300 85 F C 1.786 177.584 175.800 -0.003 0.000 1.132 85 F CA -0.397 57.603 58.000 -0.000 0.000 1.404 85 F CB 0.518 39.520 39.000 0.004 0.000 1.114 85 F HN 0.150 nan 8.300 nan 0.000 0.584 86 L N 0.819 122.119 121.223 0.128 0.000 2.072 86 L HA -0.012 4.127 4.340 -0.336 0.000 0.205 86 L C -0.370 176.527 176.870 0.045 0.000 1.079 86 L CA 1.697 56.584 54.840 0.078 0.000 0.752 86 L CB -2.016 40.068 42.059 0.043 0.000 0.906 86 L HN -0.062 nan 8.230 nan 0.000 0.436 87 P HA -0.106 nan 4.420 nan 0.000 0.215 87 P C 0.401 177.712 177.300 0.019 0.000 1.157 87 P CA 0.811 63.916 63.100 0.008 0.000 0.863 87 P CB 0.062 31.758 31.700 -0.007 0.000 0.787 91 L N 1.548 122.765 121.223 -0.010 0.000 2.083 91 L HA -0.039 4.099 4.340 -0.336 0.000 0.209 91 L C 2.477 179.339 176.870 -0.013 0.000 1.083 91 L CA 3.042 57.874 54.840 -0.014 0.000 0.752 91 L CB -0.429 41.623 42.059 -0.013 0.000 0.899 91 L HN 0.551 nan 8.230 nan 0.000 0.433 92 S N -1.491 114.204 115.700 -0.009 0.000 2.357 92 S HA -0.218 4.051 4.470 -0.336 0.000 0.221 92 S C 1.962 176.549 174.600 -0.020 0.000 1.031 92 S CA 1.118 59.311 58.200 -0.012 0.000 0.982 92 S CB -0.411 62.785 63.200 -0.007 0.000 0.853 92 S HN 0.627 nan 8.310 nan 0.000 0.458 93 Q N 0.272 120.059 119.800 -0.021 0.000 2.135 93 Q HA -0.011 4.128 4.340 -0.336 0.000 0.204 93 Q C 2.142 178.117 176.000 -0.042 0.000 0.981 93 Q CA 1.884 57.669 55.803 -0.030 0.000 0.856 93 Q CB -0.328 28.395 28.738 -0.025 0.000 0.902 93 Q HN 0.643 nan 8.270 nan 0.000 0.425 94 I N 0.310 120.859 120.570 -0.035 0.000 2.315 94 I HA -0.274 3.695 4.170 -0.336 0.000 0.248 94 I C 2.040 178.130 176.117 -0.046 0.000 1.117 94 I CA 1.046 62.323 61.300 -0.039 0.000 1.404 94 I CB -0.062 37.923 38.000 -0.025 0.000 1.071 94 I HN 0.134 nan 8.210 nan 0.000 0.419 95 K N 0.121 120.500 120.400 -0.036 0.000 2.057 95 K HA -0.239 3.879 4.320 -0.336 0.000 0.207 95 K C 2.132 178.702 176.600 -0.050 0.000 1.049 95 K CA 1.322 57.588 56.287 -0.034 0.000 0.931 95 K CB -0.206 32.280 32.500 -0.023 0.000 0.714 95 K HN 0.362 nan 8.250 nan 0.000 0.440 96 Q N 0.419 120.187 119.800 -0.054 0.000 2.084 96 Q HA -0.152 3.986 4.340 -0.336 0.000 0.202 96 Q C 2.285 178.219 176.000 -0.111 0.000 0.978 96 Q CA 1.549 57.313 55.803 -0.064 0.000 0.844 96 Q CB 0.028 28.735 28.738 -0.052 0.000 0.898 96 Q HN 0.186 nan 8.270 nan 0.000 0.426 97 S N 0.244 115.857 115.700 -0.145 0.000 2.345 97 S HA -0.149 4.119 4.470 -0.336 0.000 0.220 97 S C 1.604 175.984 174.600 -0.367 0.000 1.031 97 S CA 1.387 59.416 58.200 -0.285 0.000 0.996 97 S CB -0.212 62.851 63.200 -0.227 0.000 0.882 97 S HN 0.407 nan 8.310 nan 0.000 0.445 98 N N 1.310 119.901 118.700 -0.182 0.000 2.061 98 N HA -0.076 4.462 4.740 -0.336 0.000 0.193 98 N C 1.825 177.293 175.510 -0.070 0.000 1.030 98 N CA 1.535 54.529 53.050 -0.093 0.000 0.856 98 N CB -1.277 37.188 38.487 -0.035 0.000 1.023 98 N HN 0.539 nan 8.380 nan 0.000 0.424 99 G N 0.838 109.595 108.800 -0.071 0.000 2.418 99 G HA2 -0.244 3.514 3.960 -0.336 0.000 0.217 99 G HA3 -0.244 3.514 3.960 -0.336 0.000 0.217 99 G C 1.539 176.417 174.900 -0.037 0.000 1.158 99 G CA 0.673 45.749 45.100 -0.041 0.000 0.771 99 G HN 0.290 nan 8.290 nan 0.000 0.545 100 N N 0.394 119.042 118.700 -0.087 0.000 2.142 100 N HA -0.065 4.473 4.740 -0.336 0.000 0.186 100 N C 1.889 177.436 175.510 0.061 0.000 1.023 100 N CA 1.025 54.051 53.050 -0.041 0.000 0.852 100 N CB -0.477 37.962 38.487 -0.080 0.000 0.998 100 N HN 0.316 nan 8.380 nan 0.000 0.424 101 H N 0.601 119.670 119.070 -0.000 0.000 2.395 101 H HA 0.150 4.502 4.556 -0.340 0.000 0.299 101 H C 2.037 177.365 175.328 0.000 0.000 1.070 101 H CA 0.742 56.789 56.048 -0.000 0.000 1.356 101 H CB -0.044 29.718 29.762 -0.001 0.000 1.401 101 H HN 0.157 nan 8.280 nan 0.000 0.524 102 R N 0.311 120.882 120.500 0.119 0.000 2.096 102 R HA -0.063 4.075 4.340 -0.336 0.000 0.235 102 R C 2.482 178.810 176.300 0.047 0.000 1.127 102 R CA 1.116 57.255 56.100 0.064 0.000 0.968 102 R CB 0.054 30.376 30.300 0.037 0.000 0.861 102 R HN 0.191 nan 8.270 nan 0.000 0.440 103 R N -0.638 119.889 120.500 0.044 0.000 2.057 103 R HA -0.057 4.081 4.340 -0.336 0.000 0.229 103 R C 2.383 178.704 176.300 0.035 0.000 1.136 103 R CA 1.540 57.659 56.100 0.031 0.000 0.952 103 R CB -0.324 29.990 30.300 0.024 0.000 0.848 103 R HN 0.085 nan 8.270 nan 0.000 0.430 104 S N 0.208 115.939 115.700 0.052 0.000 2.440 104 S HA -0.111 4.158 4.470 -0.336 0.000 0.238 104 S C 1.590 176.206 174.600 0.027 0.000 1.010 104 S CA 0.914 59.140 58.200 0.043 0.000 0.972 104 S CB -0.022 63.218 63.200 0.066 0.000 0.774 104 S HN 0.152 nan 8.310 nan 0.000 0.501 105 L N 0.488 121.729 121.223 0.029 0.000 2.316 105 L HA 0.476 4.614 4.340 -0.336 0.000 0.207 105 L C 0.821 177.699 176.870 0.014 0.000 1.070 105 L CA 1.206 56.056 54.840 0.016 0.000 0.820 105 L CB -0.226 41.845 42.059 0.020 0.000 0.992 105 L HN 0.315 nan 8.230 nan 0.000 0.466 106 L N -0.096 121.138 121.223 0.017 0.000 3.073 106 L HA 0.241 4.380 4.340 -0.336 0.000 0.242 106 L C 1.049 177.926 176.870 0.012 0.000 1.317 106 L CA 0.081 54.929 54.840 0.013 0.000 1.081 106 L CB -0.164 41.903 42.059 0.014 0.000 1.456 106 L HN 0.312 nan 8.230 nan 0.000 0.525 107 E N -1.332 118.875 120.200 0.011 0.000 2.555 107 E HA 0.182 4.330 4.350 -0.336 0.000 0.209 107 E C 1.171 177.775 176.600 0.007 0.000 0.847 107 E CA -0.148 56.257 56.400 0.009 0.000 1.438 107 E CB 0.379 30.085 29.700 0.011 0.000 1.420 107 E HN 0.270 nan 8.360 nan 0.000 0.755 108 R N 0.000 120.504 120.500 0.007 0.000 2.786 108 R HA 0.000 4.138 4.340 -0.336 0.000 0.208 108 R CA 0.000 56.102 56.100 0.004 0.000 0.921 108 R CB 0.000 30.301 30.300 0.002 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535