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 3iy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE LMTQIPASLS ASVGETVTIT CRATKNIYSY LAWYQQKQGK SPQVLVHNAK DATA SEQUENCE TLTEGVPSRF SGSGSGTQFS LKINSLQPED FGSYYCQHHY ATPYTFGGGT DATA SEQUENCE KLEIKRA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.948 176.870 0.130 0.000 1.165 1 L CA 0.000 54.909 54.840 0.116 0.000 0.813 1 L CB 0.000 42.118 42.059 0.099 0.000 0.961 2 M N -0.483 119.215 119.600 0.162 0.000 2.520 2 M HA 0.628 5.108 4.480 0.000 0.000 0.283 2 M C -1.513 174.867 176.300 0.134 0.000 1.237 2 M CA 0.018 55.411 55.300 0.155 0.000 0.885 2 M CB 2.644 35.358 32.600 0.190 0.000 1.727 2 M HN 0.419 nan 8.290 nan 0.000 0.468 3 T N 2.235 116.864 114.554 0.125 0.000 2.879 3 T HA 0.529 4.879 4.350 0.000 0.000 0.290 3 T C -1.565 173.215 174.700 0.134 0.000 0.993 3 T CA -0.560 61.608 62.100 0.115 0.000 0.975 3 T CB 1.543 70.465 68.868 0.090 0.000 0.981 3 T HN 0.625 nan 8.240 nan 0.000 0.439 4 Q N 2.974 122.856 119.800 0.136 0.000 2.331 4 Q HA 0.731 5.071 4.340 0.000 0.000 0.267 4 Q C -1.438 174.636 176.000 0.124 0.000 1.006 4 Q CA -0.891 55.009 55.803 0.160 0.000 0.818 4 Q CB 1.370 30.216 28.738 0.180 0.000 1.276 4 Q HN 0.670 nan 8.270 nan 0.000 0.450 5 I N 4.522 125.165 120.570 0.122 0.000 2.619 5 I HA 0.686 4.856 4.170 0.000 0.000 0.292 5 I C -2.851 173.311 176.117 0.076 0.000 1.100 5 I CA -2.253 59.097 61.300 0.083 0.000 1.043 5 I CB 2.326 40.367 38.000 0.067 0.000 1.239 5 I HN 0.495 nan 8.210 nan 0.000 0.420 6 P HA 0.394 nan 4.420 nan 0.000 0.284 6 P C -0.305 177.024 177.300 0.047 0.000 1.287 6 P CA -0.429 62.696 63.100 0.042 0.000 0.824 6 P CB 1.597 33.312 31.700 0.024 0.000 1.180 7 A N 0.347 123.191 122.820 0.041 0.000 1.874 7 A HA 0.060 4.380 4.320 0.000 0.000 0.214 7 A C 1.428 179.034 177.584 0.037 0.000 1.189 7 A CA 1.383 53.445 52.037 0.041 0.000 0.615 7 A CB -0.865 18.157 19.000 0.038 0.000 0.830 7 A HN 0.581 nan 8.150 nan 0.000 0.443 8 S N -1.405 114.315 115.700 0.033 0.000 2.568 8 S HA 0.639 5.109 4.470 0.000 0.000 0.302 8 S C -1.409 173.207 174.600 0.026 0.000 1.082 8 S CA -0.458 57.762 58.200 0.034 0.000 1.009 8 S CB 1.392 64.610 63.200 0.029 0.000 1.069 8 S HN 0.647 nan 8.310 nan 0.000 0.500 9 L N 4.229 125.469 121.223 0.028 0.000 2.563 9 L HA 0.470 4.810 4.340 0.000 0.000 0.259 9 L C -0.463 176.416 176.870 0.014 0.000 1.034 9 L CA -0.123 54.723 54.840 0.011 0.000 0.899 9 L CB 1.261 43.315 42.059 -0.007 0.000 1.159 9 L HN 0.673 nan 8.230 nan 0.000 0.456 10 S N 3.133 118.838 115.700 0.008 0.000 2.499 10 S HA 0.916 5.387 4.470 0.000 0.000 0.275 10 S C 0.060 174.658 174.600 -0.003 0.000 1.257 10 S CA 0.070 58.274 58.200 0.007 0.000 1.050 10 S CB 1.312 64.514 63.200 0.003 0.000 0.937 10 S HN 1.139 nan 8.310 nan 0.000 0.490 11 A N 2.862 125.682 122.820 -0.000 0.000 2.539 11 A HA 0.780 5.100 4.320 0.000 0.000 0.296 11 A C -0.162 177.418 177.584 -0.007 0.000 1.073 11 A CA -0.841 51.190 52.037 -0.010 0.000 0.700 11 A CB 1.570 20.557 19.000 -0.022 0.000 1.296 11 A HN 0.749 nan 8.150 nan 0.000 0.405 12 S N -0.201 115.490 115.700 -0.014 0.000 2.646 12 S HA 0.512 4.982 4.470 0.000 0.000 0.276 12 S C 0.227 174.821 174.600 -0.011 0.000 1.222 12 S CA -0.502 57.691 58.200 -0.012 0.000 1.014 12 S CB 1.373 64.564 63.200 -0.014 0.000 0.991 12 S HN 0.693 nan 8.310 nan 0.000 0.533 13 V N 2.364 122.275 119.914 -0.006 0.000 2.673 13 V HA 0.378 4.498 4.120 0.000 0.000 0.303 13 V C 1.520 177.606 176.094 -0.014 0.000 1.046 13 V CA 1.577 63.875 62.300 -0.003 0.000 1.126 13 V CB 0.104 31.929 31.823 0.004 0.000 0.934 13 V HN 1.270 nan 8.190 nan 0.000 0.487 14 G N 3.574 112.360 108.800 -0.022 0.000 2.284 14 G HA2 -0.192 3.768 3.960 0.000 0.000 0.230 14 G HA3 -0.192 3.768 3.960 0.000 0.000 0.230 14 G C 0.228 175.103 174.900 -0.042 0.000 1.021 14 G CA 0.110 45.192 45.100 -0.030 0.000 0.619 14 G HN 0.625 nan 8.290 nan 0.000 0.510 15 E N 0.851 121.026 120.200 -0.041 0.000 2.428 15 E HA 0.544 4.894 4.350 0.000 0.000 0.257 15 E C 0.686 177.244 176.600 -0.071 0.000 1.197 15 E CA 0.596 56.966 56.400 -0.049 0.000 0.974 15 E CB 0.545 30.220 29.700 -0.042 0.000 0.976 15 E HN 0.318 nan 8.360 nan 0.000 0.463 16 T N -0.571 113.938 114.554 -0.075 0.000 2.925 16 T HA 0.632 4.982 4.350 0.000 0.000 0.285 16 T C -1.047 173.591 174.700 -0.104 0.000 1.021 16 T CA -0.658 61.382 62.100 -0.099 0.000 1.042 16 T CB 0.853 69.668 68.868 -0.088 0.000 1.037 16 T HN 0.131 nan 8.240 nan 0.000 0.481 17 V N 2.526 122.357 119.914 -0.138 0.000 3.114 17 V HA 0.822 4.942 4.120 0.000 0.000 0.308 17 V C -1.157 174.836 176.094 -0.168 0.000 1.168 17 V CA -0.383 61.833 62.300 -0.140 0.000 1.015 17 V CB 2.775 34.512 31.823 -0.142 0.000 1.050 17 V HN 1.100 nan 8.190 nan 0.000 0.433 18 T N 5.849 120.314 114.554 -0.148 0.000 2.928 18 T HA 0.661 5.011 4.350 0.000 0.000 0.296 18 T C -0.968 173.648 174.700 -0.139 0.000 1.000 18 T CA -0.094 61.914 62.100 -0.153 0.000 0.989 18 T CB 1.192 70.001 68.868 -0.098 0.000 1.005 18 T HN 0.508 nan 8.240 nan 0.000 0.442 19 I N 2.334 122.789 120.570 -0.191 0.000 2.465 19 I HA 0.550 4.720 4.170 0.000 0.000 0.291 19 I C 0.083 176.214 176.117 0.022 0.000 1.014 19 I CA -0.524 60.723 61.300 -0.089 0.000 1.093 19 I CB 2.351 40.276 38.000 -0.124 0.000 1.267 19 I HN 0.523 nan 8.210 nan 0.000 0.431 20 T N 3.477 118.137 114.554 0.176 0.000 2.924 20 T HA 0.590 4.940 4.350 0.000 0.000 0.291 20 T C -0.984 173.939 174.700 0.372 0.000 1.045 20 T CA -0.464 61.812 62.100 0.294 0.000 1.015 20 T CB 1.759 70.719 68.868 0.153 0.000 1.103 20 T HN 0.523 nan 8.240 nan 0.000 0.496 21 C N 1.596 121.136 119.300 0.400 0.000 2.898 21 C HA 0.847 5.307 4.460 0.000 0.000 0.304 21 C C -0.298 174.832 174.990 0.234 0.000 1.237 21 C CA -0.984 58.201 59.018 0.278 0.000 1.529 21 C CB 1.753 29.616 27.740 0.205 0.000 2.021 21 C HN 1.099 nan 8.230 nan 0.000 0.474 22 R N 1.562 122.164 120.500 0.169 0.000 2.854 22 R HA 0.943 5.283 4.340 0.000 0.000 0.271 22 R C -0.972 175.401 176.300 0.121 0.000 0.994 22 R CA -0.334 55.842 56.100 0.127 0.000 0.945 22 R CB 1.689 32.032 30.300 0.073 0.000 1.194 22 R HN 0.798 nan 8.270 nan 0.000 0.476 23 A N 0.132 123.008 122.820 0.095 0.000 2.437 23 A HA 0.500 4.820 4.320 0.000 0.000 0.292 23 A C 0.445 178.040 177.584 0.018 0.000 1.173 23 A CA -0.259 51.812 52.037 0.058 0.000 0.785 23 A CB 1.643 20.674 19.000 0.053 0.000 1.351 23 A HN 0.904 nan 8.150 nan 0.000 0.431 24 T N -2.326 112.224 114.554 -0.007 0.000 3.037 24 T HA 0.320 4.670 4.350 0.000 0.000 0.252 24 T C 0.597 175.286 174.700 -0.019 0.000 1.073 24 T CA 0.649 62.745 62.100 -0.006 0.000 1.091 24 T CB -0.165 68.703 68.868 -0.001 0.000 0.935 24 T HN 0.547 nan 8.240 nan 0.000 0.488 25 K N 0.656 121.035 120.400 -0.035 0.000 2.439 25 K HA 0.467 4.787 4.320 0.000 0.000 0.260 25 K C -1.164 175.373 176.600 -0.105 0.000 1.032 25 K CA -1.069 55.194 56.287 -0.041 0.000 0.882 25 K CB 1.133 33.640 32.500 0.012 0.000 1.420 25 K HN -0.101 nan 8.250 nan 0.000 0.455 26 N N 2.088 120.691 118.700 -0.161 0.000 2.497 26 N HA 0.173 4.913 4.740 0.000 0.000 0.271 26 N C 0.250 175.408 175.510 -0.587 0.000 1.142 26 N CA 0.129 53.005 53.050 -0.290 0.000 0.965 26 N CB 0.436 38.736 38.487 -0.312 0.000 1.077 26 N HN 0.524 nan 8.380 nan 0.000 0.462 27 I N -0.851 119.415 120.570 -0.507 0.000 3.813 27 I HA 0.245 4.415 4.170 0.000 0.000 0.323 27 I C -0.296 175.681 176.117 -0.233 0.000 1.536 27 I CA -0.584 60.282 61.300 -0.724 0.000 1.083 27 I CB -0.135 37.723 38.000 -0.237 0.000 1.265 27 I HN 0.266 nan 8.210 nan 0.000 0.507 28 Y N 1.205 121.331 120.300 -0.289 0.000 2.836 28 Y HA -0.430 4.120 4.550 0.000 0.000 0.470 28 Y C 1.394 177.167 175.900 -0.211 0.000 1.156 28 Y CA 1.945 59.867 58.100 -0.298 0.000 2.676 28 Y CB -1.554 36.599 38.460 -0.512 0.000 1.184 28 Y HN 0.373 nan 8.280 nan 0.000 0.622 29 S N -1.172 114.332 115.700 -0.327 0.000 2.902 29 S HA 0.306 4.776 4.470 0.000 0.000 0.250 29 S C -1.470 173.000 174.600 -0.217 0.000 1.046 29 S CA -0.385 57.742 58.200 -0.121 0.000 1.069 29 S CB 0.057 63.231 63.200 -0.042 0.000 0.967 29 S HN 0.325 nan 8.310 nan 0.000 0.530 30 Y N 2.454 122.763 120.300 0.016 0.000 2.691 30 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 30 Y C -0.009 175.823 175.900 -0.114 0.000 1.148 30 Y CA -1.172 56.955 58.100 0.046 0.000 1.430 30 Y CB 0.096 38.666 38.460 0.184 0.000 1.303 30 Y HN 0.171 nan 8.280 nan 0.000 0.499 31 L N 1.839 122.994 121.223 -0.112 0.000 2.549 31 L HA 0.804 5.144 4.340 0.000 0.000 0.259 31 L C -1.120 175.586 176.870 -0.274 0.000 0.934 31 L CA -0.468 54.174 54.840 -0.330 0.000 0.865 31 L CB 1.854 43.400 42.059 -0.856 0.000 1.352 31 L HN 0.454 nan 8.230 nan 0.000 0.410 32 A N 3.214 125.836 122.820 -0.330 0.000 2.437 32 A HA 0.919 5.239 4.320 0.000 0.000 0.292 32 A C -2.280 175.009 177.584 -0.491 0.000 1.173 32 A CA -0.500 51.360 52.037 -0.295 0.000 0.785 32 A CB 1.524 20.397 19.000 -0.212 0.000 1.351 32 A HN 0.652 nan 8.150 nan 0.000 0.431 33 W N -0.667 120.496 121.300 -0.229 0.000 2.839 33 W HA 0.647 5.307 4.660 0.000 0.000 0.334 33 W C -1.487 174.840 176.519 -0.321 0.000 1.064 33 W CA 0.013 57.301 57.345 -0.094 0.000 1.236 33 W CB 1.658 31.136 29.460 0.030 0.000 1.405 33 W HN 0.607 nan 8.180 nan 0.000 0.478 34 Y N 1.412 121.958 120.300 0.409 0.000 2.485 34 Y HA 0.429 4.979 4.550 0.000 0.000 0.345 34 Y C -0.023 175.978 175.900 0.167 0.000 0.998 34 Y CA -1.230 57.017 58.100 0.246 0.000 1.059 34 Y CB 2.252 40.860 38.460 0.246 0.000 1.234 34 Y HN 0.250 nan 8.280 nan 0.000 0.461 35 Q N 2.530 122.387 119.800 0.094 0.000 2.333 35 Q HA 0.278 4.618 4.340 0.000 0.000 0.268 35 Q C -1.410 174.543 176.000 -0.078 0.000 1.007 35 Q CA -0.855 54.807 55.803 -0.235 0.000 0.810 35 Q CB 1.703 30.220 28.738 -0.368 0.000 1.264 35 Q HN 0.775 nan 8.270 nan 0.000 0.452 36 Q N 4.586 124.358 119.800 -0.046 0.000 2.462 36 Q HA 0.263 4.603 4.340 0.000 0.000 0.247 36 Q C -0.944 175.006 176.000 -0.083 0.000 1.044 36 Q CA -0.449 55.349 55.803 -0.008 0.000 0.803 36 Q CB 0.801 29.602 28.738 0.104 0.000 1.190 36 Q HN 0.405 nan 8.270 nan 0.000 0.507 37 K N 2.146 122.464 120.400 -0.136 0.000 2.319 37 K HA -0.009 4.311 4.320 0.000 0.000 0.265 37 K C 0.015 176.539 176.600 -0.127 0.000 1.000 37 K CA -0.075 56.087 56.287 -0.208 0.000 0.943 37 K CB 0.523 32.886 32.500 -0.228 0.000 0.950 37 K HN 0.660 nan 8.250 nan 0.000 0.485 38 Q N -0.122 119.602 119.800 -0.126 0.000 2.330 38 Q HA 0.163 4.503 4.340 0.000 0.000 0.279 38 Q C 0.506 176.504 176.000 -0.003 0.000 1.024 38 Q CA 0.317 56.118 55.803 -0.003 0.000 0.900 38 Q CB 0.284 29.086 28.738 0.106 0.000 1.221 38 Q HN 0.817 nan 8.270 nan 0.000 0.396 39 G N 2.002 110.806 108.800 0.007 0.000 2.160 39 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 39 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 39 G C -0.462 174.429 174.900 -0.016 0.000 1.022 39 G CA 0.450 45.552 45.100 0.002 0.000 0.741 39 G HN 0.625 nan 8.290 nan 0.000 0.508 40 K N -0.858 119.525 120.400 -0.028 0.000 2.499 40 K HA 0.625 4.945 4.320 0.000 0.000 0.277 40 K C 0.013 176.585 176.600 -0.046 0.000 1.025 40 K CA -0.519 55.746 56.287 -0.038 0.000 0.900 40 K CB 1.269 33.741 32.500 -0.047 0.000 1.494 40 K HN 0.148 nan 8.250 nan 0.000 0.442 41 S N 1.367 117.036 115.700 -0.051 0.000 2.614 41 S HA 0.356 4.826 4.470 0.000 0.000 0.265 41 S C -2.372 172.191 174.600 -0.062 0.000 1.303 41 S CA -1.035 57.125 58.200 -0.068 0.000 1.000 41 S CB 0.266 63.428 63.200 -0.062 0.000 0.935 41 S HN 0.301 nan 8.310 nan 0.000 0.551 42 P HA 0.276 nan 4.420 nan 0.000 0.274 42 P C -0.877 176.445 177.300 0.037 0.000 1.246 42 P CA -0.522 62.559 63.100 -0.031 0.000 0.795 42 P CB 0.336 31.958 31.700 -0.130 0.000 1.006 43 Q N -1.063 118.815 119.800 0.131 0.000 2.416 43 Q HA 0.644 4.984 4.340 0.000 0.000 0.281 43 Q C -1.406 174.725 176.000 0.217 0.000 1.067 43 Q CA -1.193 54.690 55.803 0.133 0.000 0.809 43 Q CB 1.497 30.245 28.738 0.016 0.000 1.418 43 Q HN 0.161 nan 8.270 nan 0.000 0.411 44 V N 3.052 123.045 119.914 0.132 0.000 2.649 44 V HA 0.255 4.375 4.120 0.000 0.000 0.292 44 V C -0.121 175.906 176.094 -0.112 0.000 1.055 44 V CA -0.081 62.172 62.300 -0.077 0.000 1.023 44 V CB 0.825 32.636 31.823 -0.019 0.000 0.992 44 V HN 0.906 nan 8.190 nan 0.000 0.480 45 L N 5.193 126.320 121.223 -0.159 0.000 2.666 45 L HA 0.436 4.776 4.340 0.000 0.000 0.184 45 L C -0.223 176.625 176.870 -0.036 0.000 1.092 45 L CA 0.284 55.035 54.840 -0.147 0.000 0.857 45 L CB 0.590 42.522 42.059 -0.211 0.000 1.281 45 L HN 0.414 nan 8.230 nan 0.000 0.489 46 V N 0.433 120.364 119.914 0.029 0.000 2.789 46 V HA 0.457 4.577 4.120 0.000 0.000 0.311 46 V C -1.307 174.819 176.094 0.054 0.000 1.073 46 V CA -0.654 61.682 62.300 0.059 0.000 0.921 46 V CB 1.952 33.869 31.823 0.158 0.000 1.009 46 V HN 0.344 nan 8.190 nan 0.000 0.426 47 H N 2.874 121.944 119.070 0.000 0.000 2.946 47 H HA 0.523 5.079 4.556 0.000 0.000 0.365 47 H C -0.386 174.950 175.328 0.014 0.000 1.197 47 H CA -0.988 55.038 56.048 -0.038 0.000 1.131 47 H CB 1.612 31.327 29.762 -0.078 0.000 1.849 47 H HN 0.571 nan 8.280 nan 0.000 0.555 48 N N 0.032 118.771 118.700 0.065 0.000 2.758 48 N HA -0.240 4.500 4.740 0.000 0.000 0.248 48 N C 1.107 176.615 175.510 -0.004 0.000 1.076 48 N CA 1.404 54.485 53.050 0.052 0.000 0.696 48 N CB -1.374 37.132 38.487 0.032 0.000 0.979 48 N HN 1.005 nan 8.380 nan 0.000 0.550 49 A N -1.040 121.782 122.820 0.004 0.000 1.692 49 A HA -0.407 3.913 4.320 0.000 0.000 0.227 49 A C 1.532 179.195 177.584 0.131 0.000 0.391 49 A CA 2.299 54.384 52.037 0.080 0.000 1.099 49 A CB -1.152 17.934 19.000 0.143 0.000 1.456 49 A HN 0.535 nan 8.150 nan 0.000 0.714 50 K N -1.640 118.785 120.400 0.042 0.000 2.502 50 K HA 0.182 4.502 4.320 0.000 0.000 0.211 50 K C -0.188 176.381 176.600 -0.053 0.000 1.259 50 K CA 0.553 56.858 56.287 0.030 0.000 0.983 50 K CB 0.911 33.431 32.500 0.034 0.000 1.054 50 K HN 0.504 nan 8.250 nan 0.000 0.572 51 T N 2.723 117.172 114.554 -0.176 0.000 2.834 51 T HA 0.205 4.555 4.350 0.000 0.000 0.298 51 T C 0.176 174.693 174.700 -0.304 0.000 0.966 51 T CA -0.022 61.908 62.100 -0.283 0.000 1.141 51 T CB 0.689 69.290 68.868 -0.445 0.000 0.905 51 T HN 0.043 nan 8.240 nan 0.000 0.535 52 L N 3.325 124.480 121.223 -0.113 0.000 2.349 52 L HA 0.242 4.582 4.340 0.000 0.000 0.275 52 L C 1.057 177.953 176.870 0.043 0.000 1.115 52 L CA -0.443 54.383 54.840 -0.023 0.000 0.820 52 L CB 0.709 42.780 42.059 0.019 0.000 1.135 52 L HN 0.635 nan 8.230 nan 0.000 0.445 53 T N 2.091 116.697 114.554 0.087 0.000 2.910 53 T HA 0.044 4.394 4.350 0.000 0.000 0.293 53 T C 0.089 174.830 174.700 0.068 0.000 1.015 53 T CA -0.532 61.657 62.100 0.149 0.000 1.094 53 T CB 0.896 69.837 68.868 0.122 0.000 0.968 53 T HN 0.530 nan 8.240 nan 0.000 0.521 54 E N 0.710 120.947 120.200 0.061 0.000 2.820 54 E HA 0.098 4.448 4.350 0.000 0.000 0.251 54 E C 1.265 177.875 176.600 0.017 0.000 0.944 54 E CA 0.977 57.396 56.400 0.033 0.000 0.955 54 E CB -0.482 29.229 29.700 0.018 0.000 0.904 54 E HN 0.947 nan 8.360 nan 0.000 0.513 55 G N 2.717 111.529 108.800 0.019 0.000 2.234 55 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 55 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 55 G C 0.176 175.085 174.900 0.015 0.000 0.997 55 G CA 0.019 45.127 45.100 0.014 0.000 0.623 55 G HN 0.559 nan 8.290 nan 0.000 0.514 56 V N 4.056 123.976 119.914 0.010 0.000 2.530 56 V HA 0.468 4.588 4.120 0.000 0.000 0.282 56 V C -0.829 175.316 176.094 0.084 0.000 1.048 56 V CA -0.924 61.379 62.300 0.004 0.000 0.997 56 V CB 1.166 32.953 31.823 -0.059 0.000 0.987 56 V HN 0.344 nan 8.190 nan 0.000 0.477 57 P HA 0.180 nan 4.420 nan 0.000 0.277 57 P C 0.489 177.914 177.300 0.209 0.000 1.240 57 P CA -0.412 62.788 63.100 0.168 0.000 0.798 57 P CB 0.943 32.754 31.700 0.185 0.000 0.979 58 S N 1.034 116.802 115.700 0.113 0.000 2.660 58 S HA -0.110 4.361 4.470 0.000 0.000 0.228 58 S C 1.491 176.117 174.600 0.043 0.000 0.966 58 S CA 0.039 58.288 58.200 0.083 0.000 0.940 58 S CB -0.825 62.400 63.200 0.042 0.000 0.773 58 S HN 0.624 nan 8.310 nan 0.000 0.535 59 R N 0.233 120.737 120.500 0.008 0.000 2.280 59 R HA 0.117 4.457 4.340 0.000 0.000 0.207 59 R C -0.531 175.583 176.300 -0.311 0.000 1.043 59 R CA 0.419 56.416 56.100 -0.172 0.000 1.006 59 R CB -0.348 29.803 30.300 -0.249 0.000 0.885 59 R HN 0.390 nan 8.270 nan 0.000 0.467 60 F N 1.583 121.517 119.950 -0.028 0.000 2.421 60 F HA 0.375 4.902 4.527 0.000 0.000 0.337 60 F C 0.096 175.861 175.800 -0.059 0.000 1.105 60 F CA -0.488 57.481 58.000 -0.051 0.000 1.049 60 F CB 1.934 40.923 39.000 -0.019 0.000 1.139 60 F HN 0.033 nan 8.300 nan 0.000 0.479 61 S N 0.692 116.426 115.700 0.056 0.000 2.556 61 S HA 0.909 5.379 4.470 0.000 0.000 0.271 61 S C -0.633 173.948 174.600 -0.031 0.000 1.135 61 S CA -1.032 57.178 58.200 0.016 0.000 0.858 61 S CB 1.720 64.913 63.200 -0.011 0.000 1.114 61 S HN 0.912 nan 8.310 nan 0.000 0.468 62 G N 0.150 108.958 108.800 0.014 0.000 2.533 62 G HA2 0.811 4.771 3.960 0.000 0.000 0.304 62 G HA3 0.811 4.771 3.960 0.000 0.000 0.304 62 G C -0.733 174.236 174.900 0.116 0.000 1.263 62 G CA -0.456 44.679 45.100 0.059 0.000 0.964 62 G HN 1.560 nan 8.290 nan 0.000 0.479 63 S N -1.233 114.581 115.700 0.191 0.000 2.661 63 S HA 0.943 5.413 4.470 0.000 0.000 0.268 63 S C -0.336 174.416 174.600 0.254 0.000 1.162 63 S CA -0.018 58.283 58.200 0.168 0.000 0.817 63 S CB 1.589 64.830 63.200 0.069 0.000 1.141 63 S HN 2.568 nan 8.310 nan 0.000 0.477 64 G N -0.036 108.831 108.800 0.111 0.000 2.337 64 G HA2 0.514 4.474 3.960 0.000 0.000 0.310 64 G HA3 0.514 4.474 3.960 0.000 0.000 0.310 64 G C -1.031 173.674 174.900 -0.325 0.000 1.534 64 G CA -0.072 44.927 45.100 -0.169 0.000 0.982 64 G HN 2.020 nan 8.290 nan 0.000 0.672 65 S N -0.361 115.004 115.700 -0.558 0.000 2.546 65 S HA 0.898 5.368 4.470 0.000 0.000 0.274 65 S C 1.066 175.419 174.600 -0.412 0.000 1.121 65 S CA 0.500 58.490 58.200 -0.350 0.000 0.887 65 S CB 1.647 64.734 63.200 -0.187 0.000 1.094 65 S HN 2.875 nan 8.310 nan 0.000 0.474 66 G N 2.454 111.102 108.800 -0.254 0.000 4.230 66 G HA2 -0.436 3.524 3.960 0.000 0.000 0.340 66 G HA3 -0.436 3.524 3.960 0.000 0.000 0.340 66 G C 1.008 175.799 174.900 -0.180 0.000 1.315 66 G CA 2.013 46.989 45.100 -0.207 0.000 1.033 66 G HN 2.083 nan 8.290 nan 0.000 0.741 67 T N -2.937 111.486 114.554 -0.219 0.000 2.975 67 T HA 0.547 4.897 4.350 0.000 0.000 0.257 67 T C 0.617 175.242 174.700 -0.126 0.000 1.003 67 T CA 1.151 63.195 62.100 -0.093 0.000 0.932 67 T CB 0.776 69.614 68.868 -0.051 0.000 1.087 67 T HN 0.483 nan 8.240 nan 0.000 0.512 68 Q N 0.707 120.212 119.800 -0.492 0.000 2.333 68 Q HA 0.739 5.079 4.340 0.000 0.000 0.267 68 Q C -1.589 174.066 176.000 -0.574 0.000 1.012 68 Q CA -0.803 54.822 55.803 -0.296 0.000 0.824 68 Q CB 1.560 30.203 28.738 -0.157 0.000 1.290 68 Q HN 0.431 nan 8.270 nan 0.000 0.449 69 F N -0.303 119.737 119.950 0.149 0.000 2.576 69 F HA 0.709 5.236 4.527 0.000 0.000 0.313 69 F C 0.118 176.142 175.800 0.373 0.000 1.078 69 F CA -0.681 57.465 58.000 0.242 0.000 0.921 69 F CB 2.352 41.508 39.000 0.259 0.000 1.232 69 F HN 0.219 nan 8.300 nan 0.000 0.459 70 S N 2.143 118.104 115.700 0.435 0.000 2.536 70 S HA 0.683 5.153 4.470 0.000 0.000 0.287 70 S C -1.713 172.809 174.600 -0.131 0.000 1.101 70 S CA -0.560 57.743 58.200 0.171 0.000 0.950 70 S CB 2.130 65.358 63.200 0.046 0.000 1.056 70 S HN 0.516 nan 8.310 nan 0.000 0.481 71 L N 2.944 123.787 121.223 -0.633 0.000 2.317 71 L HA 0.716 5.056 4.340 0.000 0.000 0.281 71 L C -0.591 176.020 176.870 -0.433 0.000 1.024 71 L CA -0.087 54.248 54.840 -0.840 0.000 0.810 71 L CB 1.128 42.281 42.059 -1.509 0.000 1.240 71 L HN 0.657 nan 8.230 nan 0.000 0.427 72 K N 5.171 125.400 120.400 -0.285 0.000 2.378 72 K HA 0.645 4.965 4.320 0.000 0.000 0.252 72 K C -1.650 174.807 176.600 -0.238 0.000 0.931 72 K CA -0.561 55.593 56.287 -0.221 0.000 0.794 72 K CB 1.381 33.790 32.500 -0.151 0.000 1.181 72 K HN 0.712 nan 8.250 nan 0.000 0.425 73 I N 4.756 125.155 120.570 -0.285 0.000 2.382 73 I HA 0.158 4.328 4.170 0.000 0.000 0.286 73 I C 0.741 176.698 176.117 -0.267 0.000 1.002 73 I CA -0.911 60.149 61.300 -0.400 0.000 1.135 73 I CB 1.538 39.258 38.000 -0.466 0.000 1.288 73 I HN 0.737 nan 8.210 nan 0.000 0.448 74 N N 3.412 121.973 118.700 -0.232 0.000 2.171 74 N HA -0.084 4.656 4.740 0.000 0.000 0.184 74 N C 0.109 175.540 175.510 -0.132 0.000 1.021 74 N CA 0.648 53.607 53.050 -0.151 0.000 0.854 74 N CB -0.025 38.392 38.487 -0.116 0.000 0.994 74 N HN 0.432 nan 8.380 nan 0.000 0.426 75 S N 0.524 116.135 115.700 -0.148 0.000 2.707 75 S HA 0.364 4.834 4.470 0.000 0.000 0.312 75 S C -0.872 173.655 174.600 -0.122 0.000 1.116 75 S CA -0.925 57.212 58.200 -0.105 0.000 1.078 75 S CB 1.623 64.778 63.200 -0.076 0.000 0.997 75 S HN 0.308 nan 8.310 nan 0.000 0.477 76 L N 4.037 125.201 121.223 -0.097 0.000 2.367 76 L HA 0.406 4.747 4.340 0.000 0.000 0.275 76 L C -0.070 176.787 176.870 -0.022 0.000 1.129 76 L CA 0.746 55.541 54.840 -0.075 0.000 0.839 76 L CB 0.405 42.437 42.059 -0.047 0.000 1.133 76 L HN 0.538 nan 8.230 nan 0.000 0.453 77 Q N 6.207 126.012 119.800 0.007 0.000 2.306 77 Q HA 0.464 4.804 4.340 0.000 0.000 0.269 77 Q C -1.886 174.174 176.000 0.100 0.000 1.053 77 Q CA -1.787 54.043 55.803 0.045 0.000 0.879 77 Q CB 1.117 29.883 28.738 0.047 0.000 1.344 77 Q HN 0.439 nan 8.270 nan 0.000 0.464 78 P HA -0.195 nan 4.420 nan 0.000 0.216 78 P C 0.715 178.175 177.300 0.267 0.000 1.153 78 P CA 1.590 64.793 63.100 0.171 0.000 0.848 78 P CB 0.179 31.954 31.700 0.126 0.000 0.787 79 E N 0.098 120.404 120.200 0.177 0.000 2.333 79 E HA -0.163 4.187 4.350 0.000 0.000 0.198 79 E C 0.580 177.232 176.600 0.087 0.000 1.007 79 E CA 0.834 57.306 56.400 0.121 0.000 0.845 79 E CB -0.891 28.858 29.700 0.081 0.000 0.766 79 E HN 0.252 nan 8.360 nan 0.000 0.507 80 D N 1.274 121.788 120.400 0.190 0.000 2.352 80 D HA 0.021 4.661 4.640 0.000 0.000 0.232 80 D C 0.416 176.882 176.300 0.276 0.000 1.055 80 D CA 0.102 54.260 54.000 0.263 0.000 0.891 80 D CB -0.480 40.508 40.800 0.313 0.000 0.897 80 D HN 0.316 nan 8.370 nan 0.000 0.529 81 F N 0.542 120.585 119.950 0.155 0.000 2.418 81 F HA 0.560 5.087 4.527 0.000 0.000 0.341 81 F C 0.821 176.683 175.800 0.104 0.000 1.120 81 F CA -0.374 57.712 58.000 0.143 0.000 1.232 81 F CB 0.957 40.011 39.000 0.090 0.000 1.175 81 F HN -0.016 nan 8.300 nan 0.000 0.569 82 G N 1.075 109.980 108.800 0.175 0.000 2.352 82 G HA2 0.322 4.282 3.960 0.000 0.000 0.283 82 G HA3 0.322 4.282 3.960 0.000 0.000 0.283 82 G C -1.782 173.163 174.900 0.075 0.000 1.308 82 G CA -0.509 44.594 45.100 0.005 0.000 0.892 82 G HN 0.951 nan 8.290 nan 0.000 0.504 83 S N -0.802 114.893 115.700 -0.007 0.000 2.451 83 S HA 0.768 5.239 4.470 0.000 0.000 0.301 83 S C -1.034 173.503 174.600 -0.105 0.000 1.116 83 S CA -0.527 57.669 58.200 -0.008 0.000 1.093 83 S CB 0.511 63.675 63.200 -0.060 0.000 1.017 83 S HN 0.522 nan 8.310 nan 0.000 0.482 84 Y N 2.982 123.245 120.300 -0.062 0.000 2.419 84 Y HA 0.577 5.127 4.550 0.000 0.000 0.328 84 Y C -0.577 175.302 175.900 -0.037 0.000 1.162 84 Y CA -0.520 57.639 58.100 0.098 0.000 1.174 84 Y CB 1.096 39.658 38.460 0.170 0.000 1.228 84 Y HN 0.620 nan 8.280 nan 0.000 0.473 85 Y N 0.596 121.185 120.300 0.483 0.000 2.457 85 Y HA 0.481 5.031 4.550 0.000 0.000 0.343 85 Y C -0.178 175.971 175.900 0.414 0.000 0.994 85 Y CA -1.416 56.934 58.100 0.417 0.000 1.031 85 Y CB 1.436 40.115 38.460 0.365 0.000 1.246 85 Y HN 0.804 nan 8.280 nan 0.000 0.449 86 C N 1.407 120.871 119.300 0.272 0.000 2.325 86 C HA 0.875 5.335 4.460 0.000 0.000 0.370 86 C C -0.553 174.407 174.990 -0.051 0.000 1.217 86 C CA -0.549 58.265 59.018 -0.339 0.000 2.254 86 C CB 1.371 28.593 27.740 -0.862 0.000 2.282 86 C HN 0.925 nan 8.230 nan 0.000 0.564 87 Q N 0.522 120.182 119.800 -0.234 0.000 2.320 87 Q HA 0.371 4.711 4.340 0.000 0.000 0.272 87 Q C -1.117 174.752 176.000 -0.219 0.000 1.023 87 Q CA -0.277 55.356 55.803 -0.284 0.000 0.855 87 Q CB 1.547 29.887 28.738 -0.663 0.000 1.367 87 Q HN 1.065 nan 8.270 nan 0.000 0.406 88 H N 1.135 120.128 119.070 -0.127 0.000 2.615 88 H HA 0.262 4.818 4.556 0.000 0.000 0.363 88 H C -0.628 174.765 175.328 0.109 0.000 1.148 88 H CA -0.065 55.967 56.048 -0.026 0.000 1.401 88 H CB 0.810 30.603 29.762 0.052 0.000 1.461 88 H HN 0.647 nan 8.280 nan 0.000 0.588 89 H N 3.361 122.548 119.070 0.196 0.000 2.779 89 H HA 0.068 4.625 4.556 0.000 0.000 0.230 89 H C -1.557 173.945 175.328 0.290 0.000 1.365 89 H CA -0.590 55.520 56.048 0.103 0.000 1.086 89 H CB -0.056 29.601 29.762 -0.175 0.000 2.038 89 H HN 0.712 nan 8.280 nan 0.000 0.558 90 Y N 2.215 122.664 120.300 0.249 0.000 2.402 90 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 90 Y C -0.229 175.725 175.900 0.089 0.000 0.960 90 Y CA 0.357 58.494 58.100 0.063 0.000 1.228 90 Y CB -0.125 38.490 38.460 0.258 0.000 1.120 90 Y HN 0.579 nan 8.280 nan 0.000 0.491 91 A N 2.791 125.397 122.820 -0.356 0.000 2.443 91 A HA -0.051 4.269 4.320 0.000 0.000 0.686 91 A C 0.278 177.698 177.584 -0.275 0.000 0.144 91 A CA 0.550 52.377 52.037 -0.350 0.000 0.033 91 A CB -1.891 16.766 19.000 -0.572 0.000 3.972 91 A HN 1.422 nan 8.150 nan 0.000 0.548 92 T N 0.808 115.111 114.554 -0.418 0.000 2.882 92 T HA 0.709 5.059 4.350 0.000 0.000 0.287 92 T C -1.981 172.517 174.700 -0.337 0.000 1.014 92 T CA -0.684 60.988 62.100 -0.714 0.000 1.049 92 T CB 0.761 69.331 68.868 -0.498 0.000 1.001 92 T HN 0.749 nan 8.240 nan 0.000 0.525 93 P HA 0.375 nan 4.420 nan 0.000 0.282 93 P C -1.149 175.895 177.300 -0.427 0.000 1.259 93 P CA -0.698 62.149 63.100 -0.420 0.000 0.826 93 P CB 0.240 31.858 31.700 -0.137 0.000 1.064 94 Y N -0.274 119.926 120.300 -0.166 0.000 2.316 94 Y HA 0.464 5.014 4.550 0.000 0.000 0.331 94 Y C 0.944 176.542 175.900 -0.503 0.000 1.083 94 Y CA -0.030 57.768 58.100 -0.503 0.000 1.206 94 Y CB 0.387 38.653 38.460 -0.323 0.000 1.195 94 Y HN 0.152 nan 8.280 nan 0.000 0.497 95 T N 3.623 117.771 114.554 -0.676 0.000 2.907 95 T HA 0.592 4.942 4.350 0.000 0.000 0.292 95 T C -1.074 173.513 174.700 -0.188 0.000 1.043 95 T CA -0.761 61.238 62.100 -0.168 0.000 1.003 95 T CB 1.125 70.070 68.868 0.128 0.000 1.084 95 T HN 0.239 nan 8.240 nan 0.000 0.483 96 F N 0.483 120.439 119.950 0.010 0.000 2.523 96 F HA 0.675 5.202 4.527 0.000 0.000 0.329 96 F C 1.095 176.974 175.800 0.132 0.000 1.061 96 F CA -0.462 57.573 58.000 0.058 0.000 0.967 96 F CB 1.397 40.409 39.000 0.021 0.000 1.218 96 F HN 0.713 nan 8.300 nan 0.000 0.480 97 G N -0.088 108.945 108.800 0.389 0.000 2.504 97 G HA2 0.400 4.360 3.960 0.000 0.000 0.288 97 G HA3 0.400 4.360 3.960 0.000 0.000 0.288 97 G C 0.874 175.974 174.900 0.334 0.000 1.182 97 G CA -0.275 45.000 45.100 0.291 0.000 0.894 97 G HN 0.922 nan 8.290 nan 0.000 0.521 98 G N -1.079 107.854 108.800 0.222 0.000 2.509 98 G HA2 0.444 4.404 3.960 0.000 0.000 0.218 98 G HA3 0.444 4.404 3.960 0.000 0.000 0.218 98 G C 0.982 175.953 174.900 0.117 0.000 1.124 98 G CA 1.000 46.213 45.100 0.189 0.000 0.776 98 G HN 1.977 nan 8.290 nan 0.000 0.547 99 G N -2.203 106.604 108.800 0.012 0.000 2.674 99 G HA2 0.227 4.187 3.960 0.000 0.000 0.686 99 G HA3 0.227 4.187 3.960 0.000 0.000 0.686 99 G C -0.670 174.180 174.900 -0.084 0.000 1.195 99 G CA -0.378 44.543 45.100 -0.299 0.000 0.776 99 G HN 0.615 nan 8.290 nan 0.000 0.654 100 T N 1.903 116.425 114.554 -0.053 0.000 2.906 100 T HA 0.474 4.824 4.350 0.000 0.000 0.302 100 T C 0.158 174.909 174.700 0.085 0.000 1.002 100 T CA -0.618 61.509 62.100 0.046 0.000 0.988 100 T CB 1.457 70.377 68.868 0.086 0.000 0.972 100 T HN 0.736 nan 8.240 nan 0.000 0.447 101 K N 3.826 124.268 120.400 0.070 0.000 2.312 101 K HA 0.389 4.709 4.320 0.000 0.000 0.287 101 K C -0.560 176.120 176.600 0.134 0.000 1.062 101 K CA -0.757 55.597 56.287 0.111 0.000 0.934 101 K CB 0.421 32.971 32.500 0.083 0.000 1.027 101 K HN 0.310 nan 8.250 nan 0.000 0.478 102 L N 5.407 126.757 121.223 0.212 0.000 2.264 102 L HA 0.292 4.632 4.340 0.000 0.000 0.289 102 L C -0.845 176.143 176.870 0.195 0.000 1.044 102 L CA 0.001 54.951 54.840 0.183 0.000 0.807 102 L CB 0.845 43.054 42.059 0.251 0.000 1.192 102 L HN 0.764 nan 8.230 nan 0.000 0.425 103 E N 5.425 125.694 120.200 0.115 0.000 2.212 103 E HA 0.465 4.815 4.350 0.000 0.000 0.268 103 E C -1.048 175.578 176.600 0.042 0.000 0.902 103 E CA -0.960 55.487 56.400 0.078 0.000 0.779 103 E CB 1.900 31.622 29.700 0.036 0.000 1.172 103 E HN 0.463 nan 8.360 nan 0.000 0.409 104 I N 2.588 123.161 120.570 0.005 0.000 2.396 104 I HA 0.129 4.299 4.170 0.000 0.000 0.289 104 I C 0.352 176.453 176.117 -0.028 0.000 1.056 104 I CA -0.411 60.886 61.300 -0.005 0.000 1.365 104 I CB 0.630 38.616 38.000 -0.023 0.000 1.407 104 I HN 0.656 nan 8.210 nan 0.000 0.509 105 K N 7.146 127.537 120.400 -0.014 0.000 2.339 105 K HA 0.258 4.579 4.320 0.000 0.000 0.286 105 K C -0.064 176.523 176.600 -0.021 0.000 1.050 105 K CA -0.266 56.010 56.287 -0.018 0.000 0.956 105 K CB 1.020 33.513 32.500 -0.012 0.000 0.990 105 K HN 0.605 nan 8.250 nan 0.000 0.475 106 R N 2.550 123.034 120.500 -0.026 0.000 2.922 106 R HA 0.596 4.936 4.340 0.000 0.000 0.256 106 R C -0.950 175.338 176.300 -0.020 0.000 1.138 106 R CA -0.700 55.385 56.100 -0.025 0.000 0.995 106 R CB 1.347 31.625 30.300 -0.037 0.000 1.226 106 R HN 0.683 nan 8.270 nan 0.000 0.481 107 A N 0.000 122.810 122.820 -0.017 0.000 2.254 107 A HA 0.000 4.320 4.320 0.000 0.000 0.244 107 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 107 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 107 A HN 0.000 nan 8.150 nan 0.000 0.486