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 3b7c_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTDDIVQLLK GQEEAWNRGD LDAYXQGYWQ NEQLXLISNG KFRNGWDETL DATA SEQUENCE AAYKKNYPDK ESLGELKFTI KEIKXLSNYA AXVVGRWDLK RLKDTPTGVF DATA SEQUENCE TLLVEKIDDR WVITXDHSSD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.053 177.300 -0.411 0.000 1.155 2 P CA 0.000 62.957 63.100 -0.239 0.000 0.800 2 P CB 0.000 31.557 31.700 -0.238 0.000 0.726 3 T N -1.560 112.831 114.554 -0.272 0.000 2.867 3 T HA -0.127 4.223 4.350 0.001 0.000 0.268 3 T C 1.392 175.978 174.700 -0.189 0.000 1.057 3 T CA 1.710 63.661 62.100 -0.248 0.000 1.136 3 T CB -0.432 68.341 68.868 -0.159 0.000 0.874 3 T HN 0.004 nan 8.240 nan 0.000 0.466 4 D N 1.734 122.054 120.400 -0.133 0.000 2.117 4 D HA -0.067 4.574 4.640 0.001 0.000 0.198 4 D C 1.870 178.122 176.300 -0.080 0.000 0.982 4 D CA 1.119 55.070 54.000 -0.081 0.000 0.828 4 D CB -0.359 40.415 40.800 -0.044 0.000 0.967 4 D HN 0.395 nan 8.370 nan 0.000 0.464 5 D N 0.420 120.758 120.400 -0.104 0.000 2.144 5 D HA -0.064 4.577 4.640 0.001 0.000 0.200 5 D C 2.273 178.500 176.300 -0.121 0.000 0.978 5 D CA 0.351 54.318 54.000 -0.056 0.000 0.833 5 D CB -0.129 40.710 40.800 0.064 0.000 0.961 5 D HN 0.292 nan 8.370 nan 0.000 0.470 6 I N 0.286 120.683 120.570 -0.288 0.000 2.286 6 I HA -0.187 3.983 4.170 0.001 0.000 0.245 6 I C 2.368 178.406 176.117 -0.132 0.000 1.104 6 I CA 0.406 61.548 61.300 -0.263 0.000 1.397 6 I CB -0.022 37.732 38.000 -0.411 0.000 1.072 6 I HN -0.136 nan 8.210 nan 0.000 0.417 7 V N 0.606 120.456 119.914 -0.108 0.000 2.287 7 V HA -0.323 3.797 4.120 0.001 0.000 0.248 7 V C 2.489 178.575 176.094 -0.014 0.000 1.053 7 V CA 2.110 64.383 62.300 -0.045 0.000 1.027 7 V CB -0.656 31.147 31.823 -0.034 0.000 0.646 7 V HN 0.446 nan 8.190 nan 0.000 0.447 8 Q N 0.057 119.848 119.800 -0.015 0.000 2.124 8 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 8 Q C 2.036 178.046 176.000 0.017 0.000 0.977 8 Q CA 1.812 57.621 55.803 0.011 0.000 0.850 8 Q CB -0.625 28.122 28.738 0.016 0.000 0.901 8 Q HN 0.643 nan 8.270 nan 0.000 0.429 9 L N -0.578 120.645 121.223 0.001 0.000 1.990 9 L HA -0.227 4.114 4.340 0.001 0.000 0.213 9 L C 2.074 178.928 176.870 -0.027 0.000 1.072 9 L CA 1.631 56.465 54.840 -0.011 0.000 0.755 9 L CB -0.266 41.778 42.059 -0.025 0.000 0.889 9 L HN 0.354 nan 8.230 nan 0.000 0.432 10 L N -0.404 120.798 121.223 -0.034 0.000 2.093 10 L HA -0.225 4.115 4.340 0.001 0.000 0.208 10 L C 2.666 179.638 176.870 0.170 0.000 1.085 10 L CA 1.366 56.214 54.840 0.013 0.000 0.755 10 L CB -0.508 41.510 42.059 -0.068 0.000 0.904 10 L HN 0.312 nan 8.230 nan 0.000 0.435 11 K N 0.408 120.873 120.400 0.109 0.000 2.057 11 K HA -0.148 4.172 4.320 0.001 0.000 0.207 11 K C 2.072 178.727 176.600 0.092 0.000 1.049 11 K CA 1.444 57.792 56.287 0.102 0.000 0.931 11 K CB -0.325 32.214 32.500 0.065 0.000 0.714 11 K HN 0.300 nan 8.250 nan 0.000 0.440 12 G N 0.625 109.469 108.800 0.073 0.000 2.442 12 G HA2 -0.281 3.680 3.960 0.001 0.000 0.219 12 G HA3 -0.281 3.680 3.960 0.001 0.000 0.219 12 G C 1.325 176.289 174.900 0.106 0.000 1.141 12 G CA 0.638 45.781 45.100 0.073 0.000 0.763 12 G HN 0.396 nan 8.290 nan 0.000 0.554 13 Q N -0.033 119.834 119.800 0.112 0.000 2.046 13 Q HA -0.095 4.246 4.340 0.001 0.000 0.200 13 Q C 2.542 178.731 176.000 0.315 0.000 0.975 13 Q CA 1.304 57.227 55.803 0.199 0.000 0.836 13 Q CB -0.160 28.610 28.738 0.054 0.000 0.896 13 Q HN 0.616 nan 8.270 nan 0.000 0.428 14 E N 0.835 121.140 120.200 0.174 0.000 2.070 14 E HA -0.236 4.114 4.350 0.001 0.000 0.197 14 E C 1.919 178.574 176.600 0.091 0.000 1.004 14 E CA 1.354 57.759 56.400 0.008 0.000 0.805 14 E CB -0.032 29.637 29.700 -0.052 0.000 0.744 14 E HN 0.384 nan 8.360 nan 0.000 0.451 15 E N 0.340 120.599 120.200 0.098 0.000 2.077 15 E HA -0.173 4.177 4.350 0.001 0.000 0.193 15 E C 2.064 178.723 176.600 0.099 0.000 0.989 15 E CA 0.877 57.326 56.400 0.081 0.000 0.800 15 E CB -0.106 29.633 29.700 0.065 0.000 0.746 15 E HN 0.240 nan 8.360 nan 0.000 0.452 16 A N 1.732 124.641 122.820 0.148 0.000 1.873 16 A HA -0.185 4.136 4.320 0.001 0.000 0.215 16 A C 1.940 179.596 177.584 0.121 0.000 1.186 16 A CA 1.014 53.137 52.037 0.144 0.000 0.616 16 A CB -1.018 18.105 19.000 0.206 0.000 0.823 16 A HN 0.546 nan 8.150 nan 0.000 0.442 17 W N 1.409 122.679 121.300 -0.051 0.000 2.335 17 W HA -0.195 4.464 4.660 -0.001 0.000 0.311 17 W C 1.182 177.581 176.519 -0.200 0.000 1.213 17 W CA 2.115 59.307 57.345 -0.255 0.000 1.274 17 W CB -0.433 28.792 29.460 -0.392 0.000 1.148 17 W HN 0.382 nan 8.180 nan 0.000 0.498 18 N N 0.488 119.272 118.700 0.140 0.000 2.512 18 N HA -0.138 4.602 4.740 0.001 0.000 0.183 18 N C 1.714 177.208 175.510 -0.027 0.000 1.073 18 N CA 1.465 54.549 53.050 0.056 0.000 0.911 18 N CB -0.456 38.072 38.487 0.069 0.000 0.964 18 N HN 0.498 nan 8.380 nan 0.000 0.447 19 R N -0.814 119.662 120.500 -0.040 0.000 2.362 19 R HA 0.275 4.615 4.340 0.001 0.000 0.227 19 R C 0.669 176.903 176.300 -0.111 0.000 0.905 19 R CA 0.560 56.625 56.100 -0.057 0.000 1.067 19 R CB 0.016 30.303 30.300 -0.022 0.000 1.078 19 R HN -0.068 nan 8.270 nan 0.000 0.516 20 G N 1.455 110.132 108.800 -0.204 0.000 2.149 20 G HA2 -0.248 3.712 3.960 0.001 0.000 0.235 20 G HA3 -0.248 3.712 3.960 0.001 0.000 0.235 20 G C -0.733 174.033 174.900 -0.224 0.000 1.018 20 G CA 0.266 45.194 45.100 -0.288 0.000 0.728 20 G HN 0.484 nan 8.290 nan 0.000 0.508 21 D N 0.289 120.593 120.400 -0.160 0.000 2.493 21 D HA 0.448 5.088 4.640 0.001 0.000 0.235 21 D C 1.735 178.002 176.300 -0.055 0.000 1.117 21 D CA -0.626 53.329 54.000 -0.076 0.000 0.930 21 D CB 0.183 40.978 40.800 -0.009 0.000 1.010 21 D HN 0.176 nan 8.370 nan 0.000 0.514 22 L N 2.011 123.166 121.223 -0.112 0.000 2.141 22 L HA -0.098 4.243 4.340 0.001 0.000 0.209 22 L C 1.658 178.558 176.870 0.050 0.000 1.094 22 L CA 0.801 55.586 54.840 -0.091 0.000 0.763 22 L CB 0.059 42.025 42.059 -0.156 0.000 0.908 22 L HN 0.330 nan 8.230 nan 0.000 0.437 23 D N 0.205 120.637 120.400 0.052 0.000 2.117 23 D HA -0.162 4.478 4.640 0.001 0.000 0.198 23 D C 2.191 178.594 176.300 0.173 0.000 0.982 23 D CA 1.526 55.595 54.000 0.114 0.000 0.828 23 D CB 0.113 40.979 40.800 0.110 0.000 0.967 23 D HN 0.341 nan 8.370 nan 0.000 0.464 24 A N 0.504 123.410 122.820 0.143 0.000 1.930 24 A HA -0.141 4.180 4.320 0.001 0.000 0.217 24 A C 1.317 179.014 177.584 0.189 0.000 1.175 24 A CA 0.567 52.696 52.037 0.152 0.000 0.627 24 A CB -0.768 18.299 19.000 0.113 0.000 0.815 24 A HN 0.260 nan 8.150 nan 0.000 0.443 28 G N -0.051 108.746 108.800 -0.006 0.000 2.509 28 G HA2 -0.085 3.876 3.960 0.001 0.000 0.218 28 G HA3 -0.085 3.876 3.960 0.001 0.000 0.218 28 G C 0.239 175.044 174.900 -0.159 0.000 1.124 28 G CA 0.697 45.688 45.100 -0.181 0.000 0.776 28 G HN 0.061 nan 8.290 nan 0.000 0.547 29 Y N -1.777 118.644 120.300 0.201 0.000 2.361 29 Y HA 0.440 4.991 4.550 0.001 0.000 0.332 29 Y C -0.132 176.048 175.900 0.467 0.000 1.101 29 Y CA -2.171 56.125 58.100 0.326 0.000 1.137 29 Y CB 0.794 39.456 38.460 0.337 0.000 1.207 29 Y HN 0.115 nan 8.280 nan 0.000 0.463 30 W N 4.737 126.252 121.300 0.357 0.000 2.417 30 W HA 0.055 4.715 4.660 0.000 0.000 0.332 30 W C 0.103 176.706 176.519 0.141 0.000 1.413 30 W CA -0.719 56.738 57.345 0.186 0.000 1.299 30 W CB 0.277 29.827 29.460 0.149 0.000 1.304 30 W HN 0.497 nan 8.180 nan 0.000 0.565 31 Q N 6.316 125.986 119.800 -0.216 0.000 2.553 31 Q HA 0.091 4.432 4.340 0.001 0.000 0.221 31 Q C -0.664 174.921 176.000 -0.692 0.000 1.219 31 Q CA 0.127 55.459 55.803 -0.786 0.000 0.955 31 Q CB -0.395 27.708 28.738 -1.059 0.000 1.399 31 Q HN 0.512 nan 8.270 nan 0.000 0.551 32 N N 1.467 119.761 118.700 -0.677 0.000 2.504 32 N HA 0.027 4.767 4.740 0.001 0.000 0.268 32 N C 0.016 175.250 175.510 -0.460 0.000 1.184 32 N CA -0.295 52.265 53.050 -0.817 0.000 0.875 32 N CB 1.677 39.019 38.487 -1.909 0.000 1.630 32 N HN 0.330 nan 8.380 nan 0.000 0.486 33 E N 0.572 120.590 120.200 -0.304 0.000 2.171 33 E HA -0.145 4.205 4.350 0.001 0.000 0.197 33 E C 0.263 176.774 176.600 -0.148 0.000 0.997 33 E CA 1.454 57.759 56.400 -0.157 0.000 0.810 33 E CB 0.242 29.877 29.700 -0.108 0.000 0.738 33 E HN 0.529 nan 8.360 nan 0.000 0.467 34 Q N 0.457 120.111 119.800 -0.245 0.000 2.212 34 Q HA 0.118 4.459 4.340 0.001 0.000 0.213 34 Q C 0.872 176.891 176.000 0.031 0.000 0.874 34 Q CA -0.331 55.422 55.803 -0.083 0.000 0.965 34 Q CB -0.341 28.405 28.738 0.014 0.000 1.074 34 Q HN 0.172 nan 8.270 nan 0.000 0.473 38 I N 1.329 121.927 120.570 0.046 0.000 2.466 38 I HA 0.648 4.818 4.170 0.001 0.000 0.289 38 I C 0.637 176.724 176.117 -0.050 0.000 1.026 38 I CA -0.056 61.159 61.300 -0.140 0.000 1.078 38 I CB 2.129 39.901 38.000 -0.380 0.000 1.249 38 I HN 0.719 nan 8.210 nan 0.000 0.429 39 S N 3.271 118.908 115.700 -0.106 0.000 2.623 39 S HA 0.464 4.935 4.470 0.001 0.000 0.287 39 S C 0.981 175.611 174.600 0.050 0.000 1.123 39 S CA -0.497 57.714 58.200 0.018 0.000 1.016 39 S CB 0.386 63.568 63.200 -0.030 0.000 1.233 39 S HN 0.530 nan 8.310 nan 0.000 0.512 40 N N 1.405 120.152 118.700 0.078 0.000 2.021 40 N HA -0.043 4.697 4.740 0.001 0.000 0.198 40 N C 1.397 176.909 175.510 0.003 0.000 1.041 40 N CA 2.107 55.206 53.050 0.082 0.000 0.862 40 N CB -0.898 37.628 38.487 0.065 0.000 1.048 40 N HN 0.856 nan 8.380 nan 0.000 0.427 41 G N -2.592 106.164 108.800 -0.074 0.000 3.443 41 G HA2 0.463 4.423 3.960 0.001 0.000 0.252 41 G HA3 0.463 4.423 3.960 0.001 0.000 0.252 41 G C 0.034 174.803 174.900 -0.219 0.000 1.015 41 G CA 0.497 45.528 45.100 -0.115 0.000 0.891 41 G HN 0.621 nan 8.290 nan 0.000 0.510 42 K N -0.001 120.211 120.400 -0.312 0.000 2.512 42 K HA 0.792 5.112 4.320 0.001 0.000 0.263 42 K C -1.714 174.557 176.600 -0.547 0.000 0.966 42 K CA -0.914 55.167 56.287 -0.343 0.000 0.851 42 K CB 1.458 33.874 32.500 -0.139 0.000 1.395 42 K HN 0.038 nan 8.250 nan 0.000 0.440 43 F N 0.700 120.627 119.950 -0.038 0.000 2.422 43 F HA 0.803 5.330 4.527 0.001 0.000 0.333 43 F C 0.886 176.666 175.800 -0.034 0.000 1.095 43 F CA -0.635 57.341 58.000 -0.040 0.000 1.038 43 F CB 2.505 41.486 39.000 -0.032 0.000 1.156 43 F HN 0.440 nan 8.300 nan 0.000 0.483 44 R N 0.962 121.553 120.500 0.152 0.000 2.771 44 R HA 0.616 4.957 4.340 0.001 0.000 0.274 44 R C -1.084 175.256 176.300 0.066 0.000 0.987 44 R CA -1.510 54.631 56.100 0.069 0.000 0.908 44 R CB 2.273 32.570 30.300 -0.005 0.000 1.213 44 R HN 0.888 nan 8.270 nan 0.000 0.468 45 N N -0.323 118.397 118.700 0.034 0.000 2.284 45 N HA 0.696 5.437 4.740 0.001 0.000 0.289 45 N C -0.232 175.279 175.510 0.001 0.000 1.179 45 N CA 0.035 53.100 53.050 0.026 0.000 0.774 45 N CB 2.570 41.072 38.487 0.024 0.000 1.548 45 N HN 1.085 nan 8.380 nan 0.000 0.473 46 G N 0.069 108.871 108.800 0.003 0.000 2.784 46 G HA2 -0.217 3.743 3.960 0.001 0.000 0.686 46 G HA3 -0.217 3.743 3.960 0.001 0.000 0.686 46 G C -0.319 174.617 174.900 0.059 0.000 1.156 46 G CA -0.191 44.918 45.100 0.015 0.000 0.757 46 G HN 0.796 nan 8.290 nan 0.000 0.642 47 W N 1.244 122.481 121.300 -0.105 0.000 2.407 47 W HA 0.047 4.708 4.660 0.000 0.000 0.305 47 W C 2.007 178.511 176.519 -0.026 0.000 1.196 47 W CA 2.085 59.392 57.345 -0.064 0.000 1.311 47 W CB 0.199 29.621 29.460 -0.065 0.000 1.135 47 W HN 0.660 nan 8.180 nan 0.000 0.514 48 D N 0.500 121.114 120.400 0.357 0.000 2.104 48 D HA -0.217 4.423 4.640 0.001 0.000 0.194 48 D C 1.749 178.060 176.300 0.019 0.000 0.994 48 D CA 1.990 56.116 54.000 0.210 0.000 0.830 48 D CB -0.525 40.389 40.800 0.190 0.000 0.959 48 D HN 0.287 nan 8.370 nan 0.000 0.452 49 E N -0.093 120.112 120.200 0.008 0.000 2.110 49 E HA -0.103 4.247 4.350 0.001 0.000 0.193 49 E C 2.146 178.694 176.600 -0.087 0.000 0.988 49 E CA 1.266 57.646 56.400 -0.033 0.000 0.804 49 E CB -0.254 29.429 29.700 -0.027 0.000 0.745 49 E HN 0.176 nan 8.360 nan 0.000 0.458 50 T N 1.043 115.518 114.554 -0.130 0.000 2.777 50 T HA -0.112 4.238 4.350 0.001 0.000 0.266 50 T C 1.724 176.352 174.700 -0.120 0.000 1.040 50 T CA 0.857 62.843 62.100 -0.189 0.000 1.141 50 T CB -0.278 68.433 68.868 -0.261 0.000 0.868 50 T HN 0.033 nan 8.240 nan 0.000 0.444 51 L N 1.721 122.817 121.223 -0.212 0.000 2.042 51 L HA 0.028 4.368 4.340 0.001 0.000 0.210 51 L C 2.598 179.454 176.870 -0.023 0.000 1.076 51 L CA 1.940 56.691 54.840 -0.148 0.000 0.749 51 L CB -1.174 40.653 42.059 -0.387 0.000 0.893 51 L HN 0.232 nan 8.230 nan 0.000 0.432 52 A N -0.595 122.195 122.820 -0.049 0.000 1.902 52 A HA -0.110 4.210 4.320 0.001 0.000 0.217 52 A C 2.458 180.027 177.584 -0.024 0.000 1.181 52 A CA 1.906 53.930 52.037 -0.022 0.000 0.623 52 A CB -1.159 17.828 19.000 -0.023 0.000 0.818 52 A HN 0.589 nan 8.150 nan 0.000 0.443 53 A N -1.401 121.379 122.820 -0.066 0.000 1.877 53 A HA -0.082 4.238 4.320 0.001 0.000 0.216 53 A C 2.088 179.623 177.584 -0.082 0.000 1.186 53 A CA 1.612 53.577 52.037 -0.120 0.000 0.620 53 A CB -0.819 18.055 19.000 -0.209 0.000 0.822 53 A HN 0.556 nan 8.150 nan 0.000 0.443 54 Y N 0.291 120.605 120.300 0.024 0.000 2.224 54 Y HA -0.149 4.402 4.550 0.001 0.000 0.289 54 Y C 2.415 178.368 175.900 0.089 0.000 1.146 54 Y CA 1.752 59.927 58.100 0.124 0.000 1.182 54 Y CB -0.201 38.325 38.460 0.110 0.000 0.983 54 Y HN 0.268 nan 8.280 nan 0.000 0.524 55 K N -0.297 120.201 120.400 0.164 0.000 2.097 55 K HA -0.202 4.119 4.320 0.001 0.000 0.205 55 K C 2.071 178.687 176.600 0.028 0.000 1.050 55 K CA 1.439 57.771 56.287 0.075 0.000 0.938 55 K CB -0.110 32.411 32.500 0.034 0.000 0.718 55 K HN -0.006 nan 8.250 nan 0.000 0.442 56 K N 1.251 121.649 120.400 -0.004 0.000 2.155 56 K HA -0.026 4.294 4.320 0.001 0.000 0.203 56 K C 1.468 178.004 176.600 -0.107 0.000 1.052 56 K CA 1.233 57.490 56.287 -0.049 0.000 0.948 56 K CB 0.049 32.514 32.500 -0.058 0.000 0.728 56 K HN 0.125 nan 8.250 nan 0.000 0.448 57 N N -0.876 117.730 118.700 -0.157 0.000 2.415 57 N HA -0.055 4.685 4.740 0.001 0.000 0.176 57 N C -0.426 174.685 175.510 -0.665 0.000 1.042 57 N CA 0.671 53.474 53.050 -0.413 0.000 0.902 57 N CB 0.382 38.551 38.487 -0.530 0.000 0.986 57 N HN 0.145 nan 8.380 nan 0.000 0.447 58 Y N 0.100 120.390 120.300 -0.016 0.000 2.511 58 Y HA 0.325 4.876 4.550 0.002 0.000 0.356 58 Y C -1.797 174.058 175.900 -0.076 0.000 1.002 58 Y CA -1.870 56.193 58.100 -0.062 0.000 1.127 58 Y CB 1.147 39.531 38.460 -0.127 0.000 1.137 58 Y HN -0.013 nan 8.280 nan 0.000 0.652 59 P HA -0.099 nan 4.420 nan 0.000 0.219 59 P C -0.261 177.036 177.300 -0.005 0.000 1.146 59 P CA 1.409 64.507 63.100 -0.004 0.000 0.808 59 P CB 0.551 32.238 31.700 -0.021 0.000 0.779 60 D N -1.043 119.359 120.400 0.004 0.000 2.308 60 D HA 0.244 4.885 4.640 0.001 0.000 0.242 60 D C 1.374 177.650 176.300 -0.039 0.000 1.059 60 D CA -0.316 53.675 54.000 -0.015 0.000 0.830 60 D CB 1.627 42.422 40.800 -0.008 0.000 1.161 60 D HN -0.128 nan 8.370 nan 0.000 0.494 61 K N 2.184 122.534 120.400 -0.082 0.000 2.152 61 K HA -0.204 4.117 4.320 0.001 0.000 0.206 61 K C 1.560 178.065 176.600 -0.159 0.000 1.048 61 K CA 1.532 57.725 56.287 -0.156 0.000 0.933 61 K CB -0.612 31.801 32.500 -0.146 0.000 0.721 61 K HN 0.421 nan 8.250 nan 0.000 0.447 62 E N 0.837 120.985 120.200 -0.087 0.000 2.338 62 E HA -0.098 4.253 4.350 0.001 0.000 0.197 62 E C 2.221 178.795 176.600 -0.044 0.000 1.007 62 E CA 1.396 57.757 56.400 -0.065 0.000 0.849 62 E CB 0.007 29.686 29.700 -0.034 0.000 0.774 62 E HN 0.782 nan 8.360 nan 0.000 0.506 63 S N -0.102 115.588 115.700 -0.016 0.000 2.522 63 S HA 0.015 4.485 4.470 0.001 0.000 0.227 63 S C 1.831 176.469 174.600 0.063 0.000 0.986 63 S CA 0.133 58.380 58.200 0.078 0.000 0.929 63 S CB -0.215 63.083 63.200 0.162 0.000 0.769 63 S HN 0.161 nan 8.310 nan 0.000 0.529 64 L N 1.516 122.604 121.223 -0.225 0.000 2.046 64 L HA 0.135 4.475 4.340 0.001 0.000 0.208 64 L C 1.730 178.551 176.870 -0.080 0.000 1.077 64 L CA 0.944 55.426 54.840 -0.595 0.000 0.747 64 L CB -1.515 39.800 42.059 -1.241 0.000 0.896 64 L HN 0.686 nan 8.230 nan 0.000 0.432 65 G N 0.144 108.932 108.800 -0.020 0.000 2.796 65 G HA2 -0.281 3.679 3.960 0.001 0.000 0.571 65 G HA3 -0.281 3.679 3.960 0.001 0.000 0.571 65 G C -0.557 174.450 174.900 0.178 0.000 1.370 65 G CA -0.324 44.837 45.100 0.102 0.000 0.856 65 G HN 0.253 nan 8.290 nan 0.000 0.538 66 E N -0.939 119.336 120.200 0.124 0.000 2.146 66 E HA 0.600 4.950 4.350 0.001 0.000 0.282 66 E C -0.281 176.343 176.600 0.040 0.000 0.989 66 E CA -0.782 55.675 56.400 0.096 0.000 0.799 66 E CB 1.190 30.916 29.700 0.044 0.000 1.088 66 E HN 0.829 nan 8.360 nan 0.000 0.397 67 L N 4.590 125.788 121.223 -0.042 0.000 2.295 67 L HA 0.593 4.933 4.340 0.001 0.000 0.285 67 L C -1.216 175.465 176.870 -0.315 0.000 1.035 67 L CA -0.429 54.219 54.840 -0.321 0.000 0.806 67 L CB 1.106 42.700 42.059 -0.774 0.000 1.214 67 L HN 0.460 nan 8.230 nan 0.000 0.426 68 K N 3.694 123.913 120.400 -0.302 0.000 2.482 68 K HA 0.605 4.925 4.320 0.001 0.000 0.251 68 K C -1.754 174.745 176.600 -0.169 0.000 0.936 68 K CA -0.256 55.893 56.287 -0.229 0.000 0.791 68 K CB 0.995 33.460 32.500 -0.058 0.000 1.213 68 K HN 0.297 nan 8.250 nan 0.000 0.428 69 F N 1.361 121.366 119.950 0.092 0.000 2.422 69 F HA 0.450 4.977 4.527 0.001 0.000 0.333 69 F C 0.279 176.174 175.800 0.159 0.000 1.095 69 F CA -0.605 57.506 58.000 0.185 0.000 1.038 69 F CB 2.221 41.307 39.000 0.145 0.000 1.156 69 F HN 0.296 nan 8.300 nan 0.000 0.483 70 T N 4.551 119.336 114.554 0.384 0.000 2.842 70 T HA 0.499 4.849 4.350 0.001 0.000 0.308 70 T C -0.014 174.779 174.700 0.155 0.000 1.041 70 T CA -0.392 61.826 62.100 0.196 0.000 0.964 70 T CB 0.239 69.165 68.868 0.097 0.000 0.972 70 T HN 0.283 nan 8.240 nan 0.000 0.460 71 I N 3.394 124.046 120.570 0.136 0.000 2.471 71 I HA 0.205 4.375 4.170 0.001 0.000 0.286 71 I C 1.560 177.663 176.117 -0.023 0.000 1.079 71 I CA -0.182 61.158 61.300 0.066 0.000 1.398 71 I CB 1.128 39.176 38.000 0.079 0.000 1.403 71 I HN 0.582 nan 8.210 nan 0.000 0.530 72 K N 5.185 125.526 120.400 -0.099 0.000 2.128 72 K HA 0.130 4.450 4.320 0.001 0.000 0.202 72 K C 0.411 176.964 176.600 -0.078 0.000 1.050 72 K CA 0.780 57.011 56.287 -0.095 0.000 0.966 72 K CB 0.497 32.914 32.500 -0.138 0.000 0.759 72 K HN 0.691 nan 8.250 nan 0.000 0.454 73 E N 0.177 120.324 120.200 -0.088 0.000 2.363 73 E HA 0.279 4.629 4.350 0.001 0.000 0.281 73 E C -1.661 174.901 176.600 -0.064 0.000 0.953 73 E CA -0.566 55.793 56.400 -0.069 0.000 0.778 73 E CB 1.512 31.172 29.700 -0.068 0.000 1.220 73 E HN 0.098 nan 8.360 nan 0.000 0.431 74 I N 3.772 124.304 120.570 -0.063 0.000 2.406 74 I HA 0.431 4.602 4.170 0.001 0.000 0.290 74 I C -0.023 176.049 176.117 -0.075 0.000 0.999 74 I CA -0.603 60.652 61.300 -0.076 0.000 1.124 74 I CB 1.661 39.598 38.000 -0.105 0.000 1.289 74 I HN 0.377 nan 8.210 nan 0.000 0.441 78 S N -2.010 113.735 115.700 0.075 0.000 2.727 78 S HA 0.388 4.858 4.470 0.001 0.000 0.278 78 S C -0.217 174.387 174.600 0.007 0.000 1.186 78 S CA -0.621 57.622 58.200 0.071 0.000 0.836 78 S CB 1.180 64.478 63.200 0.163 0.000 1.186 78 S HN 0.017 nan 8.310 nan 0.000 0.499 79 N N -0.195 118.393 118.700 -0.186 0.000 2.573 79 N HA 0.049 4.789 4.740 0.001 0.000 0.187 79 N C -0.066 175.048 175.510 -0.659 0.000 1.107 79 N CA 1.054 53.810 53.050 -0.490 0.000 0.918 79 N CB -0.498 37.531 38.487 -0.763 0.000 0.966 79 N HN 0.637 nan 8.380 nan 0.000 0.448 80 Y N -1.285 119.097 120.300 0.138 0.000 2.527 80 Y HA 0.560 5.111 4.550 0.001 0.000 0.247 80 Y C 0.460 176.406 175.900 0.076 0.000 1.138 80 Y CA -0.586 57.488 58.100 -0.043 0.000 1.228 80 Y CB 0.613 39.010 38.460 -0.104 0.000 1.252 80 Y HN -0.112 nan 8.280 nan 0.000 0.531 81 A N 0.323 123.381 122.820 0.397 0.000 2.540 81 A HA 0.907 5.227 4.320 0.001 0.000 0.297 81 A C -1.057 176.674 177.584 0.244 0.000 1.056 81 A CA -0.040 52.195 52.037 0.329 0.000 0.700 81 A CB 0.760 19.864 19.000 0.172 0.000 1.280 81 A HN 0.203 nan 8.150 nan 0.000 0.398 85 V N 0.977 120.820 119.914 -0.118 0.000 2.864 85 V HA 1.175 5.295 4.120 0.001 0.000 0.314 85 V C 0.171 175.885 176.094 -0.632 0.000 1.073 85 V CA 0.281 62.366 62.300 -0.358 0.000 0.956 85 V CB 1.721 33.402 31.823 -0.237 0.000 1.023 85 V HN 1.853 nan 8.190 nan 0.000 0.435 86 G N 2.142 110.262 108.800 -1.134 0.000 2.342 86 G HA2 0.570 4.530 3.960 0.001 0.000 0.297 86 G HA3 0.570 4.530 3.960 0.001 0.000 0.297 86 G C -1.779 172.657 174.900 -0.773 0.000 1.313 86 G CA -0.808 43.705 45.100 -0.978 0.000 0.830 86 G HN 1.043 nan 8.290 nan 0.000 0.506 87 R N -0.249 120.125 120.500 -0.210 0.000 2.711 87 R HA 0.667 5.007 4.340 0.001 0.000 0.284 87 R C -0.615 175.931 176.300 0.409 0.000 0.968 87 R CA -0.959 55.137 56.100 -0.008 0.000 0.924 87 R CB 1.293 31.543 30.300 -0.084 0.000 1.162 87 R HN 0.761 nan 8.270 nan 0.000 0.465 88 W N 2.810 124.331 121.300 0.369 0.000 2.627 88 W HA 0.568 5.228 4.660 0.000 0.000 0.339 88 W C -1.443 175.153 176.519 0.128 0.000 1.058 88 W CA -0.910 56.642 57.345 0.344 0.000 1.223 88 W CB 1.049 30.743 29.460 0.390 0.000 1.389 88 W HN 0.389 nan 8.180 nan 0.000 0.541 89 D N 2.392 122.977 120.400 0.307 0.000 2.879 89 D HA 0.553 5.194 4.640 0.001 0.000 0.236 89 D C -1.175 175.238 176.300 0.187 0.000 1.171 89 D CA -0.585 53.510 54.000 0.159 0.000 0.868 89 D CB 3.237 44.059 40.800 0.036 0.000 1.598 89 D HN 0.244 nan 8.370 nan 0.000 0.497 90 L N 1.159 122.514 121.223 0.219 0.000 2.385 90 L HA 0.318 4.658 4.340 0.001 0.000 0.273 90 L C -0.196 176.744 176.870 0.117 0.000 0.990 90 L CA -0.748 54.183 54.840 0.152 0.000 0.821 90 L CB 2.104 44.289 42.059 0.209 0.000 1.279 90 L HN -0.076 nan 8.230 nan 0.000 0.412 91 K N 3.248 123.698 120.400 0.084 0.000 2.240 91 K HA 0.638 4.959 4.320 0.001 0.000 0.271 91 K C -0.344 176.305 176.600 0.082 0.000 1.018 91 K CA -0.572 55.757 56.287 0.070 0.000 0.874 91 K CB 1.605 34.132 32.500 0.045 0.000 1.098 91 K HN 0.616 nan 8.250 nan 0.000 0.458 92 R N 0.975 121.525 120.500 0.083 0.000 3.076 92 R HA 0.474 4.814 4.340 0.001 0.000 0.239 92 R C 1.146 177.482 176.300 0.060 0.000 1.392 92 R CA -1.005 55.144 56.100 0.082 0.000 1.044 92 R CB 0.128 30.495 30.300 0.112 0.000 1.389 92 R HN 0.320 nan 8.270 nan 0.000 0.498 93 L N 1.108 122.364 121.223 0.055 0.000 2.056 93 L HA -0.054 4.287 4.340 0.001 0.000 0.207 93 L C 0.870 177.762 176.870 0.037 0.000 1.078 93 L CA 2.082 56.946 54.840 0.040 0.000 0.749 93 L CB -0.010 42.070 42.059 0.035 0.000 0.901 93 L HN 0.496 nan 8.230 nan 0.000 0.433 94 K N -0.942 119.484 120.400 0.043 0.000 2.483 94 K HA 0.219 4.540 4.320 0.001 0.000 0.206 94 K C -0.956 175.669 176.600 0.041 0.000 1.086 94 K CA 0.175 56.484 56.287 0.037 0.000 1.052 94 K CB 0.771 33.291 32.500 0.033 0.000 0.904 94 K HN 0.401 nan 8.250 nan 0.000 0.557 95 D N -0.640 119.791 120.400 0.052 0.000 2.692 95 D HA 0.039 4.679 4.640 0.001 0.000 0.290 95 D C -0.699 175.639 176.300 0.065 0.000 1.281 95 D CA -0.502 53.531 54.000 0.055 0.000 0.804 95 D CB 0.879 41.716 40.800 0.063 0.000 1.331 95 D HN -0.101 nan 8.370 nan 0.000 0.432 96 T N -2.458 112.132 114.554 0.061 0.000 3.418 96 T HA 0.529 4.879 4.350 0.001 0.000 0.315 96 T C -2.811 171.929 174.700 0.067 0.000 1.447 96 T CA -1.266 60.872 62.100 0.063 0.000 1.641 96 T CB 0.342 69.230 68.868 0.034 0.000 0.904 96 T HN 0.141 nan 8.240 nan 0.000 0.640 97 P HA 0.342 nan 4.420 nan 0.000 0.266 97 P C -0.026 177.293 177.300 0.031 0.000 1.195 97 P CA 0.261 63.457 63.100 0.161 0.000 0.768 97 P CB 0.719 32.638 31.700 0.365 0.000 0.838 98 T N 0.543 114.929 114.554 -0.279 0.000 2.903 98 T HA 0.759 5.110 4.350 0.001 0.000 0.299 98 T C -0.475 173.490 174.700 -1.225 0.000 1.093 98 T CA -0.314 61.341 62.100 -0.741 0.000 1.002 98 T CB 1.246 69.887 68.868 -0.378 0.000 1.127 98 T HN 0.531 nan 8.240 nan 0.000 0.488 99 G N 0.755 108.469 108.800 -1.810 0.000 2.490 99 G HA2 0.607 4.567 3.960 0.001 0.000 0.308 99 G HA3 0.607 4.567 3.960 0.001 0.000 0.308 99 G C -1.172 173.199 174.900 -0.882 0.000 1.286 99 G CA 0.065 44.435 45.100 -1.216 0.000 0.825 99 G HN 1.363 nan 8.290 nan 0.000 0.479 100 V N -1.744 118.050 119.914 -0.200 0.000 2.960 100 V HA 0.970 5.090 4.120 0.001 0.000 0.315 100 V C -0.664 175.651 176.094 0.368 0.000 1.087 100 V CA -1.133 61.164 62.300 -0.005 0.000 0.982 100 V CB 1.274 33.035 31.823 -0.102 0.000 1.039 100 V HN 1.519 nan 8.190 nan 0.000 0.437 101 F N 0.086 120.153 119.950 0.195 0.000 2.588 101 F HA 0.943 5.469 4.527 -0.001 0.000 0.310 101 F C -0.397 175.428 175.800 0.041 0.000 1.082 101 F CA -0.443 57.648 58.000 0.152 0.000 0.929 101 F CB 1.779 40.886 39.000 0.178 0.000 1.254 101 F HN 0.804 nan 8.300 nan 0.000 0.455 102 T N 1.865 116.560 114.554 0.236 0.000 2.881 102 T HA 0.792 5.142 4.350 0.001 0.000 0.290 102 T C -1.170 173.697 174.700 0.278 0.000 1.000 102 T CA -0.695 61.501 62.100 0.161 0.000 0.978 102 T CB 1.356 70.252 68.868 0.046 0.000 0.997 102 T HN 0.849 nan 8.240 nan 0.000 0.443 103 L N 2.893 124.268 121.223 0.253 0.000 2.354 103 L HA 0.705 5.046 4.340 0.001 0.000 0.269 103 L C -0.939 176.016 176.870 0.141 0.000 1.005 103 L CA -1.441 53.518 54.840 0.199 0.000 0.819 103 L CB 2.014 44.161 42.059 0.146 0.000 1.311 103 L HN 0.529 nan 8.230 nan 0.000 0.423 104 L N 2.978 124.284 121.223 0.139 0.000 2.295 104 L HA 0.687 5.027 4.340 0.001 0.000 0.285 104 L C -0.756 176.185 176.870 0.119 0.000 1.035 104 L CA -0.184 54.725 54.840 0.116 0.000 0.806 104 L CB 1.723 43.849 42.059 0.111 0.000 1.214 104 L HN 0.316 nan 8.230 nan 0.000 0.426 105 V N 4.600 124.592 119.914 0.131 0.000 2.531 105 V HA 0.588 4.709 4.120 0.001 0.000 0.301 105 V C -0.500 175.796 176.094 0.337 0.000 1.034 105 V CA -0.707 61.709 62.300 0.193 0.000 0.865 105 V CB 1.646 33.560 31.823 0.151 0.000 0.995 105 V HN 0.805 nan 8.190 nan 0.000 0.424 106 E N 2.364 122.704 120.200 0.233 0.000 2.288 106 E HA 0.447 4.798 4.350 0.001 0.000 0.268 106 E C -1.052 175.382 176.600 -0.278 0.000 0.885 106 E CA -1.020 55.406 56.400 0.043 0.000 0.767 106 E CB 3.020 32.629 29.700 -0.152 0.000 1.220 106 E HN 0.463 nan 8.360 nan 0.000 0.427 107 K N 3.025 123.004 120.400 -0.701 0.000 2.250 107 K HA 0.341 4.662 4.320 0.001 0.000 0.280 107 K C -0.954 175.379 176.600 -0.444 0.000 1.098 107 K CA -0.096 55.613 56.287 -0.963 0.000 0.916 107 K CB 0.173 31.874 32.500 -1.332 0.000 1.209 107 K HN 0.429 nan 8.250 nan 0.000 0.461 108 I N 3.920 124.281 120.570 -0.348 0.000 2.418 108 I HA 0.099 4.270 4.170 0.001 0.000 0.287 108 I C -0.447 175.581 176.117 -0.148 0.000 1.008 108 I CA -0.639 60.523 61.300 -0.230 0.000 1.104 108 I CB 1.794 39.639 38.000 -0.259 0.000 1.264 108 I HN 0.672 nan 8.210 nan 0.000 0.438 109 D N 4.517 124.851 120.400 -0.110 0.000 2.723 109 D HA -0.210 4.430 4.640 0.001 0.000 0.236 109 D C 0.065 176.312 176.300 -0.088 0.000 1.138 109 D CA 0.885 54.841 54.000 -0.073 0.000 0.676 109 D CB -0.922 39.856 40.800 -0.037 0.000 1.069 109 D HN 0.768 nan 8.370 nan 0.000 0.430 110 D N -0.979 119.345 120.400 -0.127 0.000 2.882 110 D HA -0.244 4.396 4.640 0.001 0.000 0.229 110 D C 0.360 176.575 176.300 -0.141 0.000 1.167 110 D CA 1.351 55.271 54.000 -0.134 0.000 0.759 110 D CB -0.314 40.447 40.800 -0.065 0.000 1.088 110 D HN 0.569 nan 8.370 nan 0.000 0.425 111 R N -0.805 119.585 120.500 -0.184 0.000 2.686 111 R HA 0.408 4.749 4.340 0.001 0.000 0.283 111 R C -1.009 175.155 176.300 -0.226 0.000 0.978 111 R CA -0.666 55.359 56.100 -0.124 0.000 0.897 111 R CB 1.070 31.355 30.300 -0.025 0.000 1.192 111 R HN -0.105 nan 8.270 nan 0.000 0.457 112 W N 4.481 125.775 121.300 -0.010 0.000 2.304 112 W HA 0.331 4.993 4.660 0.002 0.000 0.313 112 W C -0.105 176.403 176.519 -0.019 0.000 1.323 112 W CA -0.100 57.231 57.345 -0.023 0.000 1.223 112 W CB 1.247 30.689 29.460 -0.030 0.000 1.237 112 W HN 0.234 nan 8.180 nan 0.000 0.535 113 V N 2.076 122.091 119.914 0.168 0.000 2.876 113 V HA 0.551 4.672 4.120 0.001 0.000 0.312 113 V C -0.407 175.770 176.094 0.138 0.000 1.085 113 V CA -1.745 60.636 62.300 0.136 0.000 0.945 113 V CB 1.635 33.552 31.823 0.156 0.000 1.017 113 V HN 0.391 nan 8.190 nan 0.000 0.428 114 I N 4.228 124.867 120.570 0.116 0.000 2.505 114 I HA 0.352 4.522 4.170 0.001 0.000 0.287 114 I C 1.137 177.448 176.117 0.323 0.000 1.104 114 I CA 0.609 61.999 61.300 0.150 0.000 1.387 114 I CB 0.952 38.956 38.000 0.007 0.000 1.404 114 I HN 1.021 nan 8.210 nan 0.000 0.528 118 H N 2.379 121.559 119.070 0.183 0.000 2.641 118 H HA 0.580 5.137 4.556 0.001 0.000 0.295 118 H C -0.982 174.469 175.328 0.204 0.000 1.070 118 H CA -0.314 55.829 56.048 0.160 0.000 1.257 118 H CB 0.836 30.684 29.762 0.143 0.000 1.393 118 H HN 0.031 nan 8.280 nan 0.000 0.464 119 S N 2.954 118.890 115.700 0.394 0.000 2.473 119 S HA 0.399 4.869 4.470 0.001 0.000 0.307 119 S C -0.959 173.847 174.600 0.343 0.000 1.094 119 S CA -0.719 57.686 58.200 0.342 0.000 1.070 119 S CB 1.566 64.872 63.200 0.176 0.000 1.019 119 S HN 0.806 nan 8.310 nan 0.000 0.480 120 S N 1.760 117.689 115.700 0.383 0.000 2.651 120 S HA 0.869 5.339 4.470 0.001 0.000 0.279 120 S C -1.680 173.139 174.600 0.365 0.000 1.148 120 S CA -1.028 57.356 58.200 0.308 0.000 0.837 120 S CB 1.679 64.971 63.200 0.154 0.000 1.138 120 S HN 0.681 nan 8.310 nan 0.000 0.478 121 D N 0.000 120.556 120.400 0.260 0.000 6.856 121 D HA 0.000 4.640 4.640 0.001 0.000 0.175 121 D CA 0.000 54.095 54.000 0.158 0.000 0.868 121 D CB 0.000 40.956 40.800 0.260 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683