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 2raq_1_F DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.585 177.584 0.002 0.000 1.274 3 A CA 0.000 52.038 52.037 0.003 0.000 0.836 3 A CB 0.000 19.001 19.000 0.002 0.000 0.831 4 K N 0.297 120.700 120.400 0.004 0.000 2.532 4 K HA 0.814 5.134 4.320 0.000 0.000 0.265 4 K C 0.459 177.063 176.600 0.005 0.000 0.948 4 K CA 0.271 56.560 56.287 0.004 0.000 0.842 4 K CB 1.615 34.118 32.500 0.004 0.000 1.392 4 K HN 2.040 nan 8.250 nan 0.000 0.436 5 G N 1.308 110.110 108.800 0.004 0.000 2.593 5 G HA2 -0.223 3.737 3.960 0.000 0.000 0.237 5 G HA3 -0.223 3.737 3.960 0.000 0.000 0.237 5 G C -0.776 174.126 174.900 0.002 0.000 1.312 5 G CA -0.323 44.779 45.100 0.005 0.000 0.896 5 G HN 0.680 nan 8.290 nan 0.000 0.574 6 L N 1.134 122.360 121.223 0.006 0.000 2.654 6 L HA 0.201 4.541 4.340 0.000 0.000 0.271 6 L C 1.748 178.624 176.870 0.010 0.000 1.169 6 L CA 0.816 55.658 54.840 0.003 0.000 0.947 6 L CB -0.154 41.913 42.059 0.014 0.000 1.232 6 L HN 0.601 nan 8.230 nan 0.000 0.486 7 I N 0.938 121.510 120.570 0.003 0.000 3.927 7 I HA 0.381 4.551 4.170 0.000 0.000 0.332 7 I C 0.296 176.417 176.117 0.007 0.000 1.485 7 I CA -0.400 60.904 61.300 0.007 0.000 1.131 7 I CB 0.322 38.324 38.000 0.003 0.000 1.092 7 I HN 0.630 nan 8.210 nan 0.000 0.410 8 R N 1.609 122.113 120.500 0.007 0.000 3.971 8 R HA 0.551 4.891 4.340 0.000 0.000 0.243 8 R C -2.397 173.906 176.300 0.005 0.000 1.054 8 R CA -0.330 55.775 56.100 0.008 0.000 1.243 8 R CB 0.767 31.068 30.300 0.002 0.000 1.244 8 R HN 0.351 nan 8.270 nan 0.000 0.547 9 I N 5.056 125.638 120.570 0.020 0.000 2.512 9 I HA 0.366 4.536 4.170 0.000 0.000 0.287 9 I C -0.672 175.465 176.117 0.034 0.000 1.069 9 I CA -1.231 60.082 61.300 0.022 0.000 1.056 9 I CB 2.384 40.420 38.000 0.060 0.000 1.229 9 I HN 0.260 nan 8.210 nan 0.000 0.429 10 V N 6.721 126.647 119.914 0.020 0.000 2.318 10 V HA 0.429 4.549 4.120 0.000 0.000 0.271 10 V C -0.297 175.818 176.094 0.035 0.000 1.030 10 V CA -0.584 61.730 62.300 0.023 0.000 0.844 10 V CB 0.762 32.591 31.823 0.010 0.000 1.015 10 V HN 0.425 nan 8.190 nan 0.000 0.460 11 L N 2.943 124.197 121.223 0.050 0.000 2.346 11 L HA 0.712 5.052 4.340 0.000 0.000 0.276 11 L C -0.108 176.782 176.870 0.033 0.000 1.006 11 L CA -0.688 54.189 54.840 0.062 0.000 0.817 11 L CB 1.362 43.489 42.059 0.114 0.000 1.272 11 L HN 0.648 nan 8.230 nan 0.000 0.421 12 D N 4.632 125.054 120.400 0.036 0.000 2.232 12 D HA 0.513 5.153 4.640 0.000 0.000 0.242 12 D C -0.829 175.470 176.300 -0.002 0.000 1.093 12 D CA -0.264 53.745 54.000 0.016 0.000 0.845 12 D CB 1.847 42.666 40.800 0.032 0.000 1.124 12 D HN 0.708 nan 8.370 nan 0.000 0.467 13 I N 0.194 120.720 120.570 -0.075 0.000 2.827 13 I HA 0.480 4.650 4.170 0.000 0.000 0.298 13 I C -2.179 173.791 176.117 -0.245 0.000 1.235 13 I CA -1.159 60.035 61.300 -0.177 0.000 1.021 13 I CB 2.029 39.958 38.000 -0.119 0.000 1.259 13 I HN 0.319 nan 8.210 nan 0.000 0.427 14 L N 5.893 126.872 121.223 -0.407 0.000 2.282 14 L HA 0.589 4.929 4.340 0.000 0.000 0.288 14 L C -0.466 176.278 176.870 -0.211 0.000 1.033 14 L CA 0.225 54.878 54.840 -0.312 0.000 0.807 14 L CB 0.961 42.770 42.059 -0.417 0.000 1.209 14 L HN 0.819 nan 8.230 nan 0.000 0.423 15 K N 5.090 125.393 120.400 -0.162 0.000 2.469 15 K HA 0.719 5.039 4.320 0.000 0.000 0.254 15 K C -2.933 173.610 176.600 -0.095 0.000 0.939 15 K CA -1.975 54.260 56.287 -0.086 0.000 0.812 15 K CB 1.598 34.047 32.500 -0.084 0.000 1.301 15 K HN 0.198 nan 8.250 nan 0.000 0.433 16 P HA -0.062 nan 4.420 nan 0.000 0.269 16 P C 0.267 177.552 177.300 -0.026 0.000 1.215 16 P CA 0.034 63.120 63.100 -0.024 0.000 0.780 16 P CB 0.321 32.052 31.700 0.052 0.000 0.898 17 H N -0.096 118.984 119.070 0.016 0.000 2.278 17 H HA -0.197 4.359 4.556 0.000 0.000 0.287 17 H C 0.470 175.818 175.328 0.034 0.000 1.107 17 H CA 1.834 57.890 56.048 0.013 0.000 1.192 17 H CB -0.251 29.518 29.762 0.011 0.000 1.346 17 H HN 0.530 nan 8.280 nan 0.000 0.478 18 E N 1.410 121.719 120.200 0.182 0.000 2.283 18 E HA 0.199 4.549 4.350 0.000 0.000 0.271 18 E C -2.180 174.510 176.600 0.151 0.000 1.031 18 E CA -2.032 54.450 56.400 0.136 0.000 0.868 18 E CB 0.985 30.748 29.700 0.104 0.000 1.094 18 E HN 0.135 nan 8.360 nan 0.000 0.401 19 P HA 0.053 nan 4.420 nan 0.000 0.272 19 P C 0.075 177.468 177.300 0.155 0.000 1.223 19 P CA -0.134 63.044 63.100 0.131 0.000 0.784 19 P CB 0.635 32.380 31.700 0.076 0.000 0.923 20 I N 1.994 122.624 120.570 0.100 0.000 3.332 20 I HA -0.168 4.002 4.170 0.000 0.000 0.280 20 I C 2.153 178.320 176.117 0.083 0.000 1.285 20 I CA 0.328 61.674 61.300 0.076 0.000 1.347 20 I CB 0.418 38.450 38.000 0.053 0.000 1.353 20 I HN 0.401 nan 8.210 nan 0.000 0.611 21 I N 3.451 124.036 120.570 0.025 0.000 2.500 21 I HA 0.044 4.215 4.170 0.000 0.000 0.252 21 I C -1.123 175.006 176.117 0.020 0.000 1.142 21 I CA 0.377 61.660 61.300 -0.029 0.000 1.451 21 I CB -0.871 37.074 38.000 -0.091 0.000 1.093 21 I HN 0.482 nan 8.210 nan 0.000 0.430 22 P HA 0.037 nan 4.420 nan 0.000 0.249 22 P C 0.967 178.297 177.300 0.050 0.000 1.241 22 P CA 0.623 63.745 63.100 0.037 0.000 0.781 22 P CB 0.065 31.781 31.700 0.026 0.000 1.088 23 E N -0.496 119.735 120.200 0.052 0.000 2.016 23 E HA -0.139 4.211 4.350 0.000 0.000 0.190 23 E C 1.856 178.415 176.600 -0.068 0.000 0.985 23 E CA 1.315 57.706 56.400 -0.015 0.000 0.802 23 E CB -1.037 28.599 29.700 -0.108 0.000 0.762 23 E HN 0.316 nan 8.360 nan 0.000 0.448 24 Y N 1.559 121.680 120.300 -0.299 0.000 2.114 24 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 24 Y C 2.523 178.397 175.900 -0.044 0.000 1.165 24 Y CA 1.317 59.257 58.100 -0.267 0.000 1.148 24 Y CB -0.919 37.403 38.460 -0.230 0.000 0.972 24 Y HN 0.058 nan 8.280 nan 0.000 0.504 25 A N -0.088 122.823 122.820 0.151 0.000 1.873 25 A HA -0.299 4.021 4.320 0.000 0.000 0.218 25 A C 2.183 179.820 177.584 0.089 0.000 1.193 25 A CA 2.271 54.365 52.037 0.095 0.000 0.629 25 A CB -0.767 18.267 19.000 0.056 0.000 0.826 25 A HN 0.348 nan 8.150 nan 0.000 0.447 26 K N -1.392 119.059 120.400 0.084 0.000 1.987 26 K HA -0.204 4.116 4.320 0.000 0.000 0.216 26 K C 1.881 178.545 176.600 0.106 0.000 1.051 26 K CA 2.134 58.470 56.287 0.081 0.000 0.942 26 K CB -0.742 31.810 32.500 0.086 0.000 0.722 26 K HN 0.543 nan 8.250 nan 0.000 0.444 27 Y N 0.671 120.978 120.300 0.012 0.000 2.069 27 Y HA -0.273 4.277 4.550 0.000 0.000 0.278 27 Y C 1.758 177.688 175.900 0.049 0.000 1.175 27 Y CA 2.046 60.175 58.100 0.048 0.000 1.134 27 Y CB -0.222 38.285 38.460 0.078 0.000 0.965 27 Y HN 0.048 nan 8.280 nan 0.000 0.498 28 L N -0.153 121.168 121.223 0.163 0.000 2.141 28 L HA -0.203 4.137 4.340 0.000 0.000 0.209 28 L C 2.699 179.566 176.870 -0.004 0.000 1.094 28 L CA 1.353 56.247 54.840 0.090 0.000 0.763 28 L CB -0.703 41.462 42.059 0.176 0.000 0.908 28 L HN 0.373 nan 8.230 nan 0.000 0.437 29 S N -0.364 115.340 115.700 0.006 0.000 2.383 29 S HA -0.193 4.277 4.470 0.000 0.000 0.229 29 S C 1.479 176.049 174.600 -0.050 0.000 1.030 29 S CA 1.138 59.332 58.200 -0.010 0.000 1.002 29 S CB -0.445 62.757 63.200 0.004 0.000 0.829 29 S HN 0.484 nan 8.310 nan 0.000 0.467 30 E N 1.378 121.516 120.200 -0.104 0.000 2.485 30 E HA 0.216 4.566 4.350 0.000 0.000 0.194 30 E C 0.295 176.793 176.600 -0.169 0.000 1.098 30 E CA -0.022 56.297 56.400 -0.135 0.000 0.878 30 E CB -0.235 29.366 29.700 -0.165 0.000 0.939 30 E HN 0.522 nan 8.360 nan 0.000 0.503 31 L N 0.945 122.081 121.223 -0.146 0.000 2.416 31 L HA 0.285 4.625 4.340 0.000 0.000 0.262 31 L C 1.033 177.869 176.870 -0.057 0.000 1.093 31 L CA -0.620 54.151 54.840 -0.115 0.000 0.801 31 L CB 0.940 42.950 42.059 -0.081 0.000 1.191 31 L HN -0.021 nan 8.230 nan 0.000 0.459 32 R N 0.050 120.527 120.500 -0.038 0.000 2.734 32 R HA 0.094 4.434 4.340 0.000 0.000 0.266 32 R C 1.023 177.319 176.300 -0.005 0.000 1.044 32 R CA 1.021 57.110 56.100 -0.019 0.000 1.128 32 R CB 0.312 30.605 30.300 -0.011 0.000 1.010 32 R HN 0.884 nan 8.270 nan 0.000 0.461 33 G N 1.796 110.595 108.800 -0.002 0.000 2.284 33 G HA2 -0.303 3.657 3.960 0.000 0.000 0.268 33 G HA3 -0.303 3.657 3.960 0.000 0.000 0.268 33 G C 0.111 175.014 174.900 0.005 0.000 0.980 33 G CA 0.559 45.661 45.100 0.004 0.000 0.631 33 G HN 0.496 nan 8.290 nan 0.000 0.548 34 V N 1.386 121.301 119.914 0.001 0.000 2.381 34 V HA 0.197 4.317 4.120 0.000 0.000 0.257 34 V C 1.457 177.552 176.094 0.003 0.000 1.057 34 V CA 0.831 63.135 62.300 0.006 0.000 1.013 34 V CB 0.991 32.816 31.823 0.003 0.000 1.069 34 V HN 0.543 nan 8.190 nan 0.000 0.484 35 E N 3.430 123.634 120.200 0.007 0.000 2.152 35 E HA 0.153 4.503 4.350 0.000 0.000 0.192 35 E C 1.027 177.631 176.600 0.007 0.000 0.983 35 E CA 0.878 57.281 56.400 0.005 0.000 0.818 35 E CB 0.308 30.011 29.700 0.006 0.000 0.758 35 E HN 0.830 nan 8.360 nan 0.000 0.467 36 G N -0.596 108.211 108.800 0.011 0.000 2.601 36 G HA2 0.443 4.403 3.960 0.000 0.000 0.291 36 G HA3 0.443 4.403 3.960 0.000 0.000 0.291 36 G C -1.847 173.065 174.900 0.019 0.000 1.456 36 G CA -0.577 44.531 45.100 0.013 0.000 0.804 36 G HN -0.035 nan 8.290 nan 0.000 0.499 37 V N 1.471 121.397 119.914 0.021 0.000 2.655 37 V HA 0.509 4.629 4.120 0.000 0.000 0.301 37 V C -1.066 175.040 176.094 0.019 0.000 1.082 37 V CA -1.078 61.238 62.300 0.027 0.000 0.899 37 V CB 1.888 33.736 31.823 0.041 0.000 1.014 37 V HN 0.806 nan 8.190 nan 0.000 0.429 38 N N 5.976 124.683 118.700 0.013 0.000 2.400 38 N HA 0.565 5.305 4.740 0.000 0.000 0.288 38 N C -1.221 174.285 175.510 -0.007 0.000 1.024 38 N CA -0.353 52.699 53.050 0.003 0.000 0.894 38 N CB 1.709 40.196 38.487 0.000 0.000 1.173 38 N HN 0.636 nan 8.380 nan 0.000 0.487 39 I N 2.580 123.139 120.570 -0.020 0.000 2.476 39 I HA 0.116 4.286 4.170 0.000 0.000 0.281 39 I C 0.515 176.603 176.117 -0.048 0.000 1.040 39 I CA -0.700 60.572 61.300 -0.047 0.000 1.094 39 I CB 1.673 39.627 38.000 -0.075 0.000 1.219 39 I HN 0.475 nan 8.210 nan 0.000 0.450 40 T N 4.372 118.899 114.554 -0.044 0.000 2.934 40 T HA 0.589 4.939 4.350 0.000 0.000 0.283 40 T C -0.104 174.562 174.700 -0.057 0.000 1.005 40 T CA -0.560 61.516 62.100 -0.041 0.000 1.041 40 T CB 2.175 71.027 68.868 -0.027 0.000 1.042 40 T HN 0.409 nan 8.240 nan 0.000 0.505 44 I N 2.286 122.845 120.570 -0.018 0.000 2.586 44 I HA 0.389 4.559 4.170 0.000 0.000 0.288 44 I C -1.777 174.349 176.117 0.014 0.000 1.147 44 I CA -0.298 60.990 61.300 -0.019 0.000 1.047 44 I CB 1.273 39.279 38.000 0.009 0.000 1.244 44 I HN 0.477 nan 8.210 nan 0.000 0.429 45 D N 5.901 126.302 120.400 0.002 0.000 2.592 45 D HA 0.368 5.008 4.640 0.000 0.000 0.259 45 D C 0.673 177.039 176.300 0.110 0.000 1.144 45 D CA -0.746 53.276 54.000 0.037 0.000 1.080 45 D CB 0.980 41.789 40.800 0.015 0.000 1.225 45 D HN 0.541 nan 8.370 nan 0.000 0.619 46 K N 0.150 120.613 120.400 0.104 0.000 1.985 46 K HA -0.140 4.180 4.320 0.000 0.000 0.210 46 K C 1.229 177.979 176.600 0.250 0.000 1.047 46 K CA 1.057 57.427 56.287 0.138 0.000 0.932 46 K CB -0.084 32.458 32.500 0.071 0.000 0.716 46 K HN 0.127 nan 8.250 nan 0.000 0.439 47 E N 0.726 121.022 120.200 0.160 0.000 2.158 47 E HA 0.017 4.367 4.350 0.000 0.000 0.191 47 E C 0.438 177.099 176.600 0.101 0.000 0.982 47 E CA 0.706 57.199 56.400 0.155 0.000 0.823 47 E CB 0.329 30.072 29.700 0.073 0.000 0.766 47 E HN 0.418 nan 8.360 nan 0.000 0.468 48 T N -1.123 113.378 114.554 -0.088 0.000 2.816 48 T HA 0.417 4.767 4.350 0.000 0.000 0.299 48 T C -1.849 172.637 174.700 -0.356 0.000 1.230 48 T CA -0.712 61.229 62.100 -0.266 0.000 1.007 48 T CB 1.712 70.525 68.868 -0.091 0.000 1.289 48 T HN -0.057 nan 8.240 nan 0.000 0.508 49 E N 1.792 121.810 120.200 -0.304 0.000 2.274 49 E HA 0.445 4.795 4.350 0.000 0.000 0.269 49 E C -1.617 174.882 176.600 -0.168 0.000 0.891 49 E CA -0.749 55.501 56.400 -0.249 0.000 0.784 49 E CB 1.104 30.621 29.700 -0.306 0.000 1.225 49 E HN 0.493 nan 8.360 nan 0.000 0.412 50 N N 5.460 124.091 118.700 -0.116 0.000 2.424 50 N HA 0.331 5.071 4.740 0.000 0.000 0.271 50 N C -0.958 174.492 175.510 -0.099 0.000 0.985 50 N CA -0.594 52.401 53.050 -0.093 0.000 0.921 50 N CB 0.861 39.327 38.487 -0.034 0.000 1.149 50 N HN 0.585 nan 8.380 nan 0.000 0.492 51 I N -0.192 120.302 120.570 -0.126 0.000 3.042 51 I HA 0.588 4.758 4.170 0.000 0.000 0.310 51 I C -1.241 174.816 176.117 -0.100 0.000 1.117 51 I CA -0.826 60.401 61.300 -0.122 0.000 1.003 51 I CB 2.048 39.941 38.000 -0.177 0.000 1.228 51 I HN 0.437 nan 8.210 nan 0.000 0.443 52 K N 3.014 123.369 120.400 -0.076 0.000 2.182 52 K HA 0.653 4.974 4.320 0.000 0.000 0.262 52 K C -1.772 174.798 176.600 -0.049 0.000 0.957 52 K CA -0.582 55.675 56.287 -0.049 0.000 0.842 52 K CB 2.040 34.523 32.500 -0.028 0.000 1.099 52 K HN 0.592 nan 8.250 nan 0.000 0.438 53 V N 3.944 123.841 119.914 -0.028 0.000 2.304 53 V HA 0.183 4.303 4.120 0.000 0.000 0.278 53 V C -0.541 175.562 176.094 0.015 0.000 1.018 53 V CA -0.661 61.633 62.300 -0.011 0.000 0.814 53 V CB 1.431 33.253 31.823 -0.002 0.000 1.021 53 V HN 0.809 nan 8.190 nan 0.000 0.440 54 T N 6.582 121.143 114.554 0.010 0.000 2.806 54 T HA 0.671 5.021 4.350 0.000 0.000 0.290 54 T C -0.326 174.389 174.700 0.025 0.000 0.966 54 T CA -0.004 62.105 62.100 0.016 0.000 1.060 54 T CB 1.356 70.229 68.868 0.008 0.000 0.927 54 T HN 0.520 nan 8.240 nan 0.000 0.485 55 I N 2.471 123.061 120.570 0.032 0.000 2.686 55 I HA 0.517 4.687 4.170 0.000 0.000 0.295 55 I C -1.124 175.012 176.117 0.031 0.000 1.114 55 I CA -0.699 60.624 61.300 0.038 0.000 1.038 55 I CB 2.201 40.236 38.000 0.058 0.000 1.238 55 I HN 0.585 nan 8.210 nan 0.000 0.420 56 Q N 4.989 124.804 119.800 0.025 0.000 2.389 56 Q HA 0.782 5.122 4.340 0.000 0.000 0.277 56 Q C -0.875 175.135 176.000 0.018 0.000 1.082 56 Q CA -0.262 55.552 55.803 0.018 0.000 0.810 56 Q CB 2.497 31.243 28.738 0.013 0.000 1.374 56 Q HN 0.950 nan 8.270 nan 0.000 0.422 57 G N 2.108 110.917 108.800 0.015 0.000 2.609 57 G HA2 0.124 4.084 3.960 0.000 0.000 0.082 57 G HA3 0.124 4.084 3.960 0.000 0.000 0.082 57 G C -1.603 173.304 174.900 0.012 0.000 1.075 57 G CA -0.404 44.704 45.100 0.013 0.000 1.172 57 G HN 0.644 nan 8.290 nan 0.000 0.532 58 N N 0.291 118.999 118.700 0.013 0.000 2.600 58 N HA 0.331 5.071 4.740 0.000 0.000 0.272 58 N C -1.446 174.072 175.510 0.014 0.000 1.095 58 N CA -0.310 52.747 53.050 0.011 0.000 0.993 58 N CB 1.523 40.014 38.487 0.008 0.000 1.603 58 N HN 0.584 nan 8.380 nan 0.000 0.526 59 D N 3.001 123.410 120.400 0.015 0.000 2.980 59 D HA -0.184 4.456 4.640 0.000 0.000 0.218 59 D C -0.729 175.588 176.300 0.029 0.000 1.225 59 D CA 0.878 54.890 54.000 0.020 0.000 0.804 59 D CB -0.431 40.379 40.800 0.016 0.000 0.906 59 D HN 0.440 nan 8.370 nan 0.000 0.396 60 L N 1.643 122.889 121.223 0.038 0.000 2.395 60 L HA 0.236 4.576 4.340 0.000 0.000 0.269 60 L C 1.193 178.110 176.870 0.079 0.000 1.133 60 L CA -0.405 54.467 54.840 0.054 0.000 0.812 60 L CB 0.684 42.780 42.059 0.062 0.000 1.125 60 L HN 0.096 nan 8.230 nan 0.000 0.452 61 D N 1.426 121.874 120.400 0.080 0.000 2.365 61 D HA 0.011 4.651 4.640 0.000 0.000 0.237 61 D C 0.567 176.958 176.300 0.152 0.000 1.190 61 D CA -0.154 53.903 54.000 0.095 0.000 0.867 61 D CB 0.889 41.721 40.800 0.053 0.000 1.050 61 D HN 0.368 nan 8.370 nan 0.000 0.491 62 F N 3.565 123.528 119.950 0.021 0.000 2.269 62 F HA -0.153 4.374 4.527 0.000 0.000 0.301 62 F C 1.167 176.986 175.800 0.031 0.000 1.082 62 F CA 1.329 59.344 58.000 0.025 0.000 1.360 62 F CB 0.266 39.279 39.000 0.022 0.000 1.041 62 F HN 0.316 nan 8.300 nan 0.000 0.512 63 D N -0.663 119.690 120.400 -0.078 0.000 2.216 63 D HA -0.070 4.570 4.640 0.000 0.000 0.208 63 D C 2.106 178.340 176.300 -0.110 0.000 0.960 63 D CA 0.822 54.719 54.000 -0.171 0.000 0.861 63 D CB -0.446 40.318 40.800 -0.061 0.000 0.985 63 D HN 0.325 nan 8.370 nan 0.000 0.493 64 E N 0.494 120.671 120.200 -0.037 0.000 2.033 64 E HA -0.173 4.177 4.350 0.000 0.000 0.199 64 E C 2.117 178.715 176.600 -0.004 0.000 1.011 64 E CA 0.868 57.263 56.400 -0.008 0.000 0.815 64 E CB -0.117 29.591 29.700 0.013 0.000 0.755 64 E HN 0.252 nan 8.360 nan 0.000 0.451 65 I N 0.243 120.812 120.570 -0.001 0.000 2.099 65 I HA -0.322 3.848 4.170 0.000 0.000 0.239 65 I C 2.789 178.892 176.117 -0.024 0.000 1.066 65 I CA 1.466 62.785 61.300 0.032 0.000 1.324 65 I CB -0.639 37.408 38.000 0.078 0.000 1.037 65 I HN 0.226 nan 8.210 nan 0.000 0.401 66 T N 0.620 115.059 114.554 -0.191 0.000 2.597 66 T HA -0.275 4.075 4.350 0.000 0.000 0.267 66 T C 2.080 176.719 174.700 -0.101 0.000 1.053 66 T CA 1.968 63.924 62.100 -0.240 0.000 1.165 66 T CB -0.174 68.371 68.868 -0.538 0.000 0.863 66 T HN 0.254 nan 8.240 nan 0.000 0.427 67 R N 0.445 120.890 120.500 -0.090 0.000 2.080 67 R HA -0.073 4.267 4.340 0.000 0.000 0.236 67 R C 2.830 179.139 176.300 0.015 0.000 1.137 67 R CA 1.458 57.536 56.100 -0.037 0.000 0.943 67 R CB -0.780 29.500 30.300 -0.034 0.000 0.846 67 R HN 0.487 nan 8.270 nan 0.000 0.431 68 A N 1.499 124.363 122.820 0.073 0.000 1.892 68 A HA -0.210 4.110 4.320 0.000 0.000 0.218 68 A C 2.199 179.868 177.584 0.141 0.000 1.188 68 A CA 1.617 53.769 52.037 0.192 0.000 0.631 68 A CB -0.675 18.532 19.000 0.344 0.000 0.822 68 A HN 0.233 nan 8.150 nan 0.000 0.447 69 I N -0.435 120.216 120.570 0.135 0.000 2.179 69 I HA -0.264 3.906 4.170 0.000 0.000 0.242 69 I C 2.506 178.685 176.117 0.104 0.000 1.088 69 I CA 1.708 63.101 61.300 0.156 0.000 1.357 69 I CB -0.684 37.405 38.000 0.148 0.000 1.051 69 I HN 0.463 nan 8.210 nan 0.000 0.409 70 E N 0.942 121.168 120.200 0.044 0.000 2.110 70 E HA -0.171 4.179 4.350 0.000 0.000 0.193 70 E C 2.261 178.852 176.600 -0.016 0.000 0.988 70 E CA 1.707 58.116 56.400 0.014 0.000 0.804 70 E CB -0.191 29.503 29.700 -0.010 0.000 0.745 70 E HN 0.503 nan 8.360 nan 0.000 0.458 71 S N 0.651 116.317 115.700 -0.056 0.000 2.400 71 S HA -0.172 4.298 4.470 0.000 0.000 0.232 71 S C 1.496 175.944 174.600 -0.254 0.000 1.025 71 S CA 1.041 59.144 58.200 -0.161 0.000 0.993 71 S CB -0.370 62.696 63.200 -0.223 0.000 0.808 71 S HN 0.332 nan 8.310 nan 0.000 0.478 72 Y N 1.576 121.719 120.300 -0.262 0.000 2.470 72 Y HA 0.355 4.905 4.550 0.000 0.000 0.284 72 Y C 1.649 177.464 175.900 -0.140 0.000 1.188 72 Y CA -0.079 57.831 58.100 -0.317 0.000 1.269 72 Y CB -0.090 37.981 38.460 -0.648 0.000 1.094 72 Y HN 0.387 nan 8.280 nan 0.000 0.518 73 G N 0.071 108.898 108.800 0.044 0.000 2.143 73 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 73 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 73 G C 0.624 175.575 174.900 0.084 0.000 0.991 73 G CA -0.001 45.130 45.100 0.052 0.000 0.689 73 G HN 0.695 nan 8.290 nan 0.000 0.522 74 G N -0.985 107.889 108.800 0.123 0.000 2.547 74 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 74 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 74 G C 0.080 174.998 174.900 0.031 0.000 1.211 74 G CA 0.538 45.708 45.100 0.117 0.000 0.950 74 G HN 1.686 nan 8.290 nan 0.000 0.504 75 S N -0.367 115.310 115.700 -0.037 0.000 2.653 75 S HA 0.266 4.736 4.470 0.000 0.000 0.268 75 S C -0.540 173.978 174.600 -0.136 0.000 1.153 75 S CA -0.748 57.412 58.200 -0.066 0.000 1.036 75 S CB 0.402 63.564 63.200 -0.063 0.000 1.103 75 S HN 0.532 nan 8.310 nan 0.000 0.466 76 I N 6.109 126.665 120.570 -0.024 0.000 2.574 76 I HA 0.107 4.278 4.170 0.000 0.000 0.291 76 I C 1.242 177.438 176.117 0.131 0.000 1.131 76 I CA -0.192 61.125 61.300 0.029 0.000 1.352 76 I CB 0.222 38.267 38.000 0.075 0.000 1.431 76 I HN 0.762 nan 8.210 nan 0.000 0.543 77 H N 3.439 122.527 119.070 0.031 0.000 2.428 77 H HA 0.055 4.611 4.556 0.000 0.000 0.296 77 H C 0.788 176.136 175.328 0.033 0.000 1.062 77 H CA 0.600 56.663 56.048 0.024 0.000 1.350 77 H CB 0.222 29.991 29.762 0.010 0.000 1.403 77 H HN 0.697 nan 8.280 nan 0.000 0.533 78 S N -1.669 114.128 115.700 0.162 0.000 2.645 78 S HA 0.340 4.810 4.470 0.000 0.000 0.268 78 S C -1.356 173.302 174.600 0.097 0.000 1.110 78 S CA -1.051 57.217 58.200 0.112 0.000 0.823 78 S CB 1.360 64.607 63.200 0.079 0.000 1.091 78 S HN -0.139 nan 8.310 nan 0.000 0.466 79 V N 2.357 122.316 119.914 0.074 0.000 2.328 79 V HA 0.429 4.549 4.120 0.000 0.000 0.278 79 V C -0.344 175.756 176.094 0.011 0.000 1.021 79 V CA -0.364 61.962 62.300 0.044 0.000 0.838 79 V CB 1.216 33.039 31.823 0.001 0.000 0.999 79 V HN 0.969 nan 8.190 nan 0.000 0.447 80 D N 2.842 123.249 120.400 0.012 0.000 2.355 80 D HA 0.157 4.797 4.640 0.000 0.000 0.206 80 D C 0.643 176.938 176.300 -0.008 0.000 1.010 80 D CA 0.628 54.630 54.000 0.004 0.000 0.875 80 D CB 1.066 41.872 40.800 0.010 0.000 0.966 80 D HN 0.691 nan 8.370 nan 0.000 0.512 81 E N -0.375 119.816 120.200 -0.015 0.000 2.413 81 E HA 0.497 4.847 4.350 0.000 0.000 0.277 81 E C -1.804 174.773 176.600 -0.039 0.000 0.958 81 E CA -0.661 55.725 56.400 -0.023 0.000 0.779 81 E CB 2.610 32.302 29.700 -0.013 0.000 1.278 81 E HN -0.325 nan 8.360 nan 0.000 0.456 82 V N 2.336 122.223 119.914 -0.045 0.000 2.777 82 V HA 0.408 4.528 4.120 0.000 0.000 0.306 82 V C -0.996 175.075 176.094 -0.037 0.000 1.112 82 V CA -0.795 61.472 62.300 -0.055 0.000 0.917 82 V CB 1.918 33.686 31.823 -0.091 0.000 1.018 82 V HN 0.490 nan 8.190 nan 0.000 0.426 83 V N 3.036 122.934 119.914 -0.028 0.000 2.495 83 V HA 0.943 5.063 4.120 0.000 0.000 0.298 83 V C 0.122 176.204 176.094 -0.020 0.000 1.031 83 V CA -0.430 61.857 62.300 -0.020 0.000 0.871 83 V CB 1.735 33.551 31.823 -0.012 0.000 0.988 83 V HN 1.073 nan 8.190 nan 0.000 0.432 84 A N 3.024 125.833 122.820 -0.019 0.000 2.393 84 A HA 1.043 5.363 4.320 0.000 0.000 0.306 84 A C 0.148 177.726 177.584 -0.010 0.000 1.050 84 A CA 0.117 52.145 52.037 -0.015 0.000 0.724 84 A CB 1.768 20.755 19.000 -0.021 0.000 1.248 84 A HN 2.002 nan 8.150 nan 0.000 0.424 85 G N 0.728 109.525 108.800 -0.006 0.000 2.270 85 G HA2 0.054 4.014 3.960 0.000 0.000 0.268 85 G HA3 0.054 4.014 3.960 0.000 0.000 0.268 85 G C 0.447 175.346 174.900 -0.002 0.000 1.312 85 G CA 0.076 45.173 45.100 -0.004 0.000 1.050 85 G HN 0.979 nan 8.290 nan 0.000 0.474 86 R N -0.174 120.325 120.500 -0.002 0.000 2.223 86 R HA 0.307 4.647 4.340 0.000 0.000 0.198 86 R C 1.244 177.543 176.300 -0.001 0.000 0.984 86 R CA 1.786 57.885 56.100 -0.001 0.000 1.018 86 R CB -0.073 30.227 30.300 -0.001 0.000 0.945 86 R HN 0.834 nan 8.270 nan 0.000 0.479 90 E N 2.400 122.597 120.200 -0.005 0.000 2.392 90 E HA 0.251 4.601 4.350 0.000 0.000 0.256 90 E C 0.171 176.768 176.600 -0.006 0.000 1.145 90 E CA -0.366 56.031 56.400 -0.005 0.000 0.929 90 E CB 1.263 30.960 29.700 -0.004 0.000 0.998 90 E HN 0.831 nan 8.360 nan 0.000 0.442 91 E N 1.226 121.423 120.200 -0.006 0.000 2.289 91 E HA 0.196 4.546 4.350 0.000 0.000 0.278 91 E C -0.391 176.206 176.600 -0.005 0.000 1.032 91 E CA -0.560 55.836 56.400 -0.007 0.000 0.854 91 E CB 0.933 30.629 29.700 -0.007 0.000 1.046 91 E HN 0.278 nan 8.360 nan 0.000 0.409 92 V N 2.075 121.986 119.914 -0.005 0.000 2.607 92 V HA 0.431 4.551 4.120 0.000 0.000 0.289 92 V C 0.282 176.374 176.094 -0.004 0.000 1.053 92 V CA -0.410 61.887 62.300 -0.005 0.000 0.996 92 V CB 0.972 32.792 31.823 -0.004 0.000 0.995 92 V HN 0.751 nan 8.190 nan 0.000 0.476 93 T N 1.207 115.758 114.554 -0.004 0.000 2.929 93 T HA 0.746 5.096 4.350 0.000 0.000 0.284 93 T C -0.082 174.616 174.700 -0.003 0.000 1.014 93 T CA -0.171 61.927 62.100 -0.004 0.000 1.051 93 T CB 1.670 70.536 68.868 -0.003 0.000 1.028 93 T HN 1.299 nan 8.240 nan 0.000 0.485 94 T N 0.782 115.334 114.554 -0.003 0.000 2.830 94 T HA 0.578 4.928 4.350 0.000 0.000 0.322 94 T C -2.359 172.339 174.700 -0.003 0.000 1.501 94 T CA -0.973 61.126 62.100 -0.003 0.000 1.036 94 T CB 0.327 69.193 68.868 -0.003 0.000 1.379 94 T HN 0.870 nan 8.240 nan 0.000 0.493 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 95 P CB 0.000 31.699 31.700 -0.002 0.000 0.726