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 2d6k_1_B DATA FIRST_RESID 6 DATA SEQUENCE AQSPYINPII PFTGPIQGGL QEGLQVTLQG TTKSFAQRFV VNFQNSFNGN DATA SEQUENCE DIAFHFNPRF EEGGYVVCNT KQNGQWGPEE RKMQMPFQKG MPFELCFLVQ DATA SEQUENCE RSEFKVMVNK KFFVQYQHRV PYHLVDTIAV SGCLKLSFIT FQT 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.598 177.584 0.023 0.000 1.274 6 A CA 0.000 52.078 52.037 0.068 0.000 0.836 6 A CB 0.000 19.077 19.000 0.129 0.000 0.831 7 Q N 0.680 120.487 119.800 0.013 0.000 2.528 7 Q HA 0.731 5.092 4.340 0.034 0.000 0.289 7 Q C -0.496 175.501 176.000 -0.005 0.000 1.091 7 Q CA -0.184 55.573 55.803 -0.078 0.000 0.797 7 Q CB 1.722 30.293 28.738 -0.279 0.000 1.466 7 Q HN 0.686 nan 8.270 nan 0.000 0.436 8 S N 0.450 116.117 115.700 -0.055 0.000 2.580 8 S HA 0.493 4.984 4.470 0.034 0.000 0.274 8 S C -2.314 172.280 174.600 -0.010 0.000 1.329 8 S CA -0.973 57.212 58.200 -0.026 0.000 1.036 8 S CB 0.231 63.399 63.200 -0.053 0.000 0.919 8 S HN 0.528 nan 8.310 nan 0.000 0.515 9 P HA 0.219 nan 4.420 nan 0.000 0.272 9 P C -1.010 176.286 177.300 -0.007 0.000 1.223 9 P CA -0.254 62.897 63.100 0.085 0.000 0.784 9 P CB 0.098 31.811 31.700 0.021 0.000 0.923 10 Y N 0.949 121.381 120.300 0.221 0.000 2.304 10 Y HA 0.404 4.974 4.550 0.034 0.000 0.328 10 Y C 0.704 176.670 175.900 0.111 0.000 1.123 10 Y CA -0.024 58.145 58.100 0.115 0.000 1.218 10 Y CB 0.500 38.951 38.460 -0.015 0.000 1.207 10 Y HN 0.112 nan 8.280 nan 0.000 0.495 11 I N 3.388 124.092 120.570 0.223 0.000 2.436 11 I HA 0.215 4.405 4.170 0.034 0.000 0.289 11 I C -0.616 175.502 176.117 0.001 0.000 1.010 11 I CA -1.047 60.364 61.300 0.184 0.000 1.098 11 I CB 1.439 39.583 38.000 0.241 0.000 1.266 11 I HN 0.674 nan 8.210 nan 0.000 0.434 12 N N 4.162 122.772 118.700 -0.150 0.000 2.700 12 N HA -0.138 4.623 4.740 0.034 0.000 0.265 12 N C -2.319 173.099 175.510 -0.154 0.000 0.975 12 N CA 0.186 53.121 53.050 -0.191 0.000 0.800 12 N CB -1.273 37.117 38.487 -0.161 0.000 0.908 12 N HN 0.417 nan 8.380 nan 0.000 0.551 13 P HA 0.110 nan 4.420 nan 0.000 0.268 13 P C 0.736 177.911 177.300 -0.207 0.000 1.205 13 P CA 0.064 62.966 63.100 -0.331 0.000 0.771 13 P CB 0.768 31.911 31.700 -0.929 0.000 0.858 14 I N 3.718 124.253 120.570 -0.058 0.000 2.396 14 I HA 0.115 4.305 4.170 0.034 0.000 0.289 14 I C 0.749 176.898 176.117 0.053 0.000 1.056 14 I CA -0.518 60.781 61.300 -0.002 0.000 1.365 14 I CB 0.318 38.339 38.000 0.034 0.000 1.407 14 I HN 0.097 nan 8.210 nan 0.000 0.509 15 I N 8.618 129.195 120.570 0.012 0.000 2.395 15 I HA 0.253 4.443 4.170 0.034 0.000 0.289 15 I C -1.627 174.509 176.117 0.032 0.000 1.023 15 I CA -2.542 58.780 61.300 0.038 0.000 1.350 15 I CB 0.129 38.123 38.000 -0.011 0.000 1.409 15 I HN 0.374 nan 8.210 nan 0.000 0.507 16 P HA 0.269 nan 4.420 nan 0.000 0.276 16 P C -1.015 176.348 177.300 0.104 0.000 1.235 16 P CA -0.082 63.054 63.100 0.060 0.000 0.772 16 P CB 0.740 32.455 31.700 0.026 0.000 0.871 17 F N 2.088 121.997 119.950 -0.070 0.000 2.546 17 F HA 0.600 5.148 4.527 0.035 0.000 0.320 17 F C -0.864 174.864 175.800 -0.120 0.000 1.076 17 F CA -0.141 57.798 58.000 -0.101 0.000 0.928 17 F CB 2.216 41.139 39.000 -0.129 0.000 1.189 17 F HN 0.224 nan 8.300 nan 0.000 0.465 18 T N 3.577 117.379 114.554 -1.254 0.000 3.011 18 T HA 0.688 5.059 4.350 0.034 0.000 0.303 18 T C -0.605 173.340 174.700 -1.259 0.000 0.997 18 T CA -0.762 60.727 62.100 -1.019 0.000 1.007 18 T CB 1.278 69.869 68.868 -0.463 0.000 1.017 18 T HN 0.977 nan 8.240 nan 0.000 0.443 19 G N 3.053 111.253 108.800 -1.000 0.000 2.659 19 G HA2 0.787 4.768 3.960 0.034 0.000 0.296 19 G HA3 0.787 4.768 3.960 0.034 0.000 0.296 19 G C -3.199 171.668 174.900 -0.055 0.000 1.369 19 G CA -1.738 43.077 45.100 -0.474 0.000 0.937 19 G HN 0.424 nan 8.290 nan 0.000 0.485 20 P HA 0.291 nan 4.420 nan 0.000 0.271 20 P C -0.456 176.953 177.300 0.180 0.000 1.218 20 P CA -0.130 63.035 63.100 0.108 0.000 0.780 20 P CB 1.413 33.160 31.700 0.078 0.000 0.901 21 I N 2.052 122.695 120.570 0.123 0.000 2.330 21 I HA 0.185 4.376 4.170 0.034 0.000 0.286 21 I C 0.831 176.943 176.117 -0.009 0.000 1.025 21 I CA -0.626 60.706 61.300 0.053 0.000 1.197 21 I CB 0.772 38.906 38.000 0.223 0.000 1.358 21 I HN 0.258 nan 8.210 nan 0.000 0.467 22 Q N 4.199 123.927 119.800 -0.121 0.000 2.255 22 Q HA 0.246 4.606 4.340 0.034 0.000 0.280 22 Q C 1.202 177.194 176.000 -0.014 0.000 1.068 22 Q CA 1.586 57.351 55.803 -0.063 0.000 0.911 22 Q CB 0.608 29.281 28.738 -0.109 0.000 1.157 22 Q HN 0.904 nan 8.270 nan 0.000 0.380 23 G N 2.250 111.071 108.800 0.035 0.000 2.205 23 G HA2 -0.218 3.763 3.960 0.034 0.000 0.261 23 G HA3 -0.218 3.763 3.960 0.034 0.000 0.261 23 G C 0.562 175.525 174.900 0.105 0.000 0.980 23 G CA -0.065 45.073 45.100 0.063 0.000 0.632 23 G HN 1.526 nan 8.290 nan 0.000 0.533 24 G N -0.992 107.881 108.800 0.121 0.000 2.741 24 G HA2 0.015 3.996 3.960 0.034 0.000 0.222 24 G HA3 0.015 3.996 3.960 0.034 0.000 0.222 24 G C 0.012 175.036 174.900 0.207 0.000 1.364 24 G CA -0.231 44.974 45.100 0.175 0.000 0.866 24 G HN 1.252 nan 8.290 nan 0.000 0.555 25 L N 1.065 122.445 121.223 0.261 0.000 2.436 25 L HA 0.556 4.917 4.340 0.034 0.000 0.265 25 L C 0.993 178.040 176.870 0.294 0.000 1.168 25 L CA 0.020 55.023 54.840 0.271 0.000 0.815 25 L CB 1.029 43.260 42.059 0.286 0.000 1.109 25 L HN 0.945 nan 8.230 nan 0.000 0.462 26 Q N 0.748 120.656 119.800 0.179 0.000 2.511 26 Q HA 0.366 4.726 4.340 0.034 0.000 0.289 26 Q C -1.205 174.761 176.000 -0.056 0.000 1.021 26 Q CA -0.997 54.907 55.803 0.169 0.000 0.785 26 Q CB 1.951 30.778 28.738 0.149 0.000 1.472 26 Q HN 0.533 nan 8.270 nan 0.000 0.411 27 E N -0.120 120.027 120.200 -0.090 0.000 2.366 27 E HA 0.320 4.690 4.350 0.034 0.000 0.266 27 E C 0.491 177.056 176.600 -0.059 0.000 1.015 27 E CA 1.165 57.461 56.400 -0.173 0.000 0.906 27 E CB -0.172 29.469 29.700 -0.098 0.000 0.979 27 E HN 0.894 nan 8.360 nan 0.000 0.443 28 G N 3.535 112.300 108.800 -0.059 0.000 2.194 28 G HA2 -0.275 3.706 3.960 0.034 0.000 0.236 28 G HA3 -0.275 3.706 3.960 0.034 0.000 0.236 28 G C -0.037 174.885 174.900 0.038 0.000 0.987 28 G CA 0.016 45.115 45.100 -0.002 0.000 0.635 28 G HN 0.576 nan 8.290 nan 0.000 0.520 29 L N 2.155 123.408 121.223 0.049 0.000 2.462 29 L HA 0.479 4.840 4.340 0.034 0.000 0.272 29 L C 0.559 177.520 176.870 0.152 0.000 1.166 29 L CA 0.212 55.126 54.840 0.123 0.000 0.880 29 L CB 0.475 42.633 42.059 0.165 0.000 1.142 29 L HN 0.401 nan 8.230 nan 0.000 0.473 30 Q N 5.029 124.933 119.800 0.173 0.000 2.333 30 Q HA 0.493 4.853 4.340 0.034 0.000 0.265 30 Q C -1.153 174.970 176.000 0.204 0.000 0.989 30 Q CA -0.887 55.026 55.803 0.183 0.000 0.842 30 Q CB 2.170 30.985 28.738 0.129 0.000 1.262 30 Q HN 0.446 nan 8.270 nan 0.000 0.451 31 V N 2.670 122.744 119.914 0.266 0.000 2.370 31 V HA 0.371 4.512 4.120 0.034 0.000 0.283 31 V C -0.190 176.026 176.094 0.204 0.000 1.023 31 V CA -0.356 62.056 62.300 0.187 0.000 0.857 31 V CB 1.552 33.615 31.823 0.399 0.000 0.985 31 V HN 0.785 nan 8.190 nan 0.000 0.443 32 T N 6.433 121.011 114.554 0.040 0.000 2.807 32 T HA 0.707 5.078 4.350 0.034 0.000 0.279 32 T C -0.654 174.102 174.700 0.093 0.000 0.993 32 T CA -0.417 61.734 62.100 0.084 0.000 0.970 32 T CB 1.460 70.355 68.868 0.046 0.000 0.950 32 T HN 0.242 nan 8.240 nan 0.000 0.441 33 L N 3.419 124.744 121.223 0.171 0.000 2.319 33 L HA 0.522 4.882 4.340 0.034 0.000 0.281 33 L C -0.120 176.840 176.870 0.150 0.000 1.005 33 L CA -0.518 54.436 54.840 0.189 0.000 0.828 33 L CB 1.701 43.947 42.059 0.313 0.000 1.227 33 L HN 0.540 nan 8.230 nan 0.000 0.415 34 Q N 2.317 122.129 119.800 0.019 0.000 2.347 34 Q HA 0.782 5.143 4.340 0.034 0.000 0.262 34 Q C -0.336 175.401 176.000 -0.438 0.000 0.980 34 Q CA -0.138 55.576 55.803 -0.149 0.000 0.867 34 Q CB 1.666 30.420 28.738 0.027 0.000 1.242 34 Q HN 0.738 nan 8.270 nan 0.000 0.453 35 G N 1.212 109.406 108.800 -1.011 0.000 2.731 35 G HA2 0.656 4.637 3.960 0.034 0.000 0.309 35 G HA3 0.656 4.637 3.960 0.034 0.000 0.309 35 G C -1.326 172.893 174.900 -1.136 0.000 1.273 35 G CA -0.612 43.861 45.100 -1.044 0.000 0.798 35 G HN 0.454 nan 8.290 nan 0.000 0.509 36 T N 0.622 114.803 114.554 -0.621 0.000 2.991 36 T HA 0.548 4.919 4.350 0.034 0.000 0.303 36 T C -0.482 174.196 174.700 -0.037 0.000 1.015 36 T CA -0.263 61.690 62.100 -0.246 0.000 1.007 36 T CB 1.524 70.268 68.868 -0.208 0.000 1.034 36 T HN 0.541 nan 8.240 nan 0.000 0.446 37 T N 4.268 118.886 114.554 0.107 0.000 2.870 37 T HA 0.212 4.582 4.350 0.034 0.000 0.300 37 T C 0.596 175.217 174.700 -0.132 0.000 0.989 37 T CA -0.317 61.770 62.100 -0.021 0.000 1.139 37 T CB 0.354 69.258 68.868 0.060 0.000 0.920 37 T HN 0.353 nan 8.240 nan 0.000 0.537 38 K N 2.122 122.422 120.400 -0.167 0.000 2.485 38 K HA 0.049 4.389 4.320 0.034 0.000 0.277 38 K C 1.493 177.922 176.600 -0.285 0.000 0.990 38 K CA -0.180 55.999 56.287 -0.179 0.000 0.994 38 K CB 0.360 32.786 32.500 -0.122 0.000 0.906 38 K HN 0.492 nan 8.250 nan 0.000 0.488 39 S N 1.698 117.188 115.700 -0.351 0.000 2.387 39 S HA -0.136 4.355 4.470 0.034 0.000 0.230 39 S C 0.495 174.486 174.600 -1.014 0.000 1.035 39 S CA 1.395 59.184 58.200 -0.685 0.000 1.014 39 S CB -0.062 62.674 63.200 -0.774 0.000 0.836 39 S HN 0.431 nan 8.310 nan 0.000 0.466 40 F N 1.130 120.997 119.950 -0.138 0.000 2.893 40 F HA 0.515 5.062 4.527 0.034 0.000 0.340 40 F C 0.453 176.150 175.800 -0.172 0.000 1.300 40 F CA -1.058 56.856 58.000 -0.143 0.000 1.227 40 F CB -0.349 38.599 39.000 -0.088 0.000 1.044 40 F HN -0.017 nan 8.300 nan 0.000 0.512 41 A N 0.687 123.361 122.820 -0.244 0.000 2.545 41 A HA 0.072 4.413 4.320 0.034 0.000 0.253 41 A C 1.363 178.861 177.584 -0.143 0.000 1.074 41 A CA 0.170 52.059 52.037 -0.247 0.000 0.760 41 A CB 0.362 19.084 19.000 -0.464 0.000 1.005 41 A HN 0.618 nan 8.150 nan 0.000 0.506 42 Q N 1.458 121.292 119.800 0.058 0.000 2.084 42 Q HA 0.071 4.431 4.340 0.034 0.000 0.194 42 Q C 0.398 176.544 176.000 0.243 0.000 0.969 42 Q CA 0.993 56.880 55.803 0.140 0.000 0.829 42 Q CB 0.235 29.018 28.738 0.075 0.000 0.904 42 Q HN 0.806 nan 8.270 nan 0.000 0.464 43 R N -0.843 119.761 120.500 0.173 0.000 2.739 43 R HA 0.428 4.789 4.340 0.034 0.000 0.271 43 R C -1.392 175.005 176.300 0.162 0.000 1.010 43 R CA -0.488 55.652 56.100 0.066 0.000 0.897 43 R CB 1.852 32.120 30.300 -0.053 0.000 1.236 43 R HN 0.019 nan 8.270 nan 0.000 0.466 44 F N -1.696 118.176 119.950 -0.129 0.000 2.715 44 F HA 0.822 5.370 4.527 0.035 0.000 0.318 44 F C -1.576 174.099 175.800 -0.209 0.000 1.141 44 F CA -1.126 56.786 58.000 -0.145 0.000 0.950 44 F CB 1.293 40.212 39.000 -0.135 0.000 1.374 44 F HN 0.108 nan 8.300 nan 0.000 0.477 45 V N 2.076 122.039 119.914 0.080 0.000 2.623 45 V HA 0.538 4.679 4.120 0.034 0.000 0.304 45 V C -1.109 175.015 176.094 0.049 0.000 1.054 45 V CA -0.769 61.490 62.300 -0.067 0.000 0.882 45 V CB 1.699 33.524 31.823 0.004 0.000 1.002 45 V HN 0.775 nan 8.190 nan 0.000 0.424 46 V N 4.704 124.613 119.914 -0.008 0.000 2.357 46 V HA 0.511 4.652 4.120 0.034 0.000 0.284 46 V C -0.275 175.624 176.094 -0.326 0.000 1.018 46 V CA -0.661 61.573 62.300 -0.110 0.000 0.841 46 V CB 1.608 33.434 31.823 0.004 0.000 0.991 46 V HN 0.823 nan 8.190 nan 0.000 0.437 47 N N 3.768 122.271 118.700 -0.327 0.000 2.400 47 N HA 0.557 5.318 4.740 0.034 0.000 0.288 47 N C -1.060 174.168 175.510 -0.469 0.000 1.024 47 N CA -0.303 52.600 53.050 -0.245 0.000 0.894 47 N CB 1.679 40.144 38.487 -0.037 0.000 1.173 47 N HN 0.444 nan 8.380 nan 0.000 0.487 48 F N 1.914 121.785 119.950 -0.132 0.000 2.361 48 F HA 0.308 4.854 4.527 0.031 0.000 0.364 48 F C 0.913 176.762 175.800 0.083 0.000 1.120 48 F CA -0.679 57.321 58.000 0.001 0.000 1.102 48 F CB 0.963 40.004 39.000 0.069 0.000 1.183 48 F HN 0.238 nan 8.300 nan 0.000 0.476 49 Q N 1.357 121.259 119.800 0.170 0.000 2.445 49 Q HA 0.498 4.859 4.340 0.034 0.000 0.281 49 Q C -1.398 174.668 176.000 0.110 0.000 1.101 49 Q CA -1.322 54.551 55.803 0.116 0.000 0.833 49 Q CB 2.228 30.982 28.738 0.026 0.000 1.416 49 Q HN 0.411 nan 8.270 nan 0.000 0.451 50 N N 0.192 118.936 118.700 0.074 0.000 2.511 50 N HA 0.066 4.827 4.740 0.034 0.000 0.249 50 N C 0.281 175.783 175.510 -0.013 0.000 0.971 50 N CA -0.137 52.955 53.050 0.071 0.000 0.938 50 N CB 1.565 40.117 38.487 0.108 0.000 1.131 50 N HN 0.731 nan 8.380 nan 0.000 0.505 51 S N 2.784 118.402 115.700 -0.136 0.000 2.440 51 S HA -0.143 4.348 4.470 0.034 0.000 0.240 51 S C 1.356 175.759 174.600 -0.328 0.000 1.014 51 S CA 0.789 58.822 58.200 -0.279 0.000 0.980 51 S CB -0.673 62.298 63.200 -0.381 0.000 0.775 51 S HN 0.515 nan 8.310 nan 0.000 0.499 52 F N 2.158 122.108 119.950 -0.001 0.000 2.367 52 F HA 0.212 4.756 4.527 0.029 0.000 0.298 52 F C 1.216 177.010 175.800 -0.010 0.000 1.094 52 F CA 0.268 58.266 58.000 -0.004 0.000 1.409 52 F CB -0.183 38.818 39.000 0.001 0.000 1.064 52 F HN 0.231 nan 8.300 nan 0.000 0.528 53 N N 0.539 119.310 118.700 0.119 0.000 2.990 53 N HA 0.156 4.917 4.740 0.034 0.000 0.288 53 N C 1.393 176.902 175.510 -0.002 0.000 1.624 53 N CA 0.445 53.524 53.050 0.049 0.000 0.961 53 N CB 0.660 39.173 38.487 0.043 0.000 1.259 53 N HN 0.218 nan 8.380 nan 0.000 0.489 54 G N 3.234 112.019 108.800 -0.024 0.000 2.913 54 G HA2 -0.445 3.535 3.960 0.034 0.000 0.269 54 G HA3 -0.445 3.535 3.960 0.034 0.000 0.269 54 G C 1.116 175.981 174.900 -0.058 0.000 1.091 54 G CA 1.948 47.017 45.100 -0.052 0.000 0.753 54 G HN 0.680 nan 8.290 nan 0.000 0.776 55 N N 0.333 118.994 118.700 -0.065 0.000 2.461 55 N HA 0.079 4.839 4.740 0.034 0.000 0.188 55 N C -0.155 175.275 175.510 -0.132 0.000 1.134 55 N CA 0.644 53.641 53.050 -0.089 0.000 0.878 55 N CB 0.083 38.518 38.487 -0.087 0.000 0.972 55 N HN 0.241 nan 8.380 nan 0.000 0.456 56 D N 0.636 120.971 120.400 -0.108 0.000 2.372 56 D HA 0.243 4.903 4.640 0.034 0.000 0.243 56 D C -0.265 175.983 176.300 -0.086 0.000 1.121 56 D CA 0.211 54.136 54.000 -0.125 0.000 0.898 56 D CB 1.249 42.011 40.800 -0.063 0.000 1.202 56 D HN 0.203 nan 8.370 nan 0.000 0.428 57 I N 1.298 121.808 120.570 -0.101 0.000 2.447 57 I HA 0.263 4.454 4.170 0.034 0.000 0.287 57 I C 0.903 177.107 176.117 0.146 0.000 1.023 57 I CA -0.648 60.666 61.300 0.024 0.000 1.083 57 I CB 2.084 40.091 38.000 0.012 0.000 1.245 57 I HN 0.383 nan 8.210 nan 0.000 0.434 58 A N 6.198 129.169 122.820 0.252 0.000 1.929 58 A HA 0.053 4.393 4.320 0.034 0.000 0.216 58 A C 0.424 178.335 177.584 0.546 0.000 1.176 58 A CA 1.440 53.698 52.037 0.369 0.000 0.628 58 A CB 0.183 19.427 19.000 0.407 0.000 0.816 58 A HN 0.547 nan 8.150 nan 0.000 0.444 59 F N -0.283 119.829 119.950 0.269 0.000 2.653 59 F HA 0.506 5.051 4.527 0.030 0.000 0.327 59 F C -1.272 174.608 175.800 0.132 0.000 1.195 59 F CA -1.857 56.201 58.000 0.097 0.000 0.993 59 F CB 0.772 39.582 39.000 -0.316 0.000 1.259 59 F HN 0.212 nan 8.300 nan 0.000 0.478 60 H N 6.541 125.605 119.070 -0.010 0.000 2.551 60 H HA 0.521 5.097 4.556 0.035 0.000 0.321 60 H C -1.974 173.169 175.328 -0.310 0.000 1.028 60 H CA -0.661 55.331 56.048 -0.094 0.000 1.215 60 H CB 1.008 30.934 29.762 0.274 0.000 1.414 60 H HN 0.502 nan 8.280 nan 0.000 0.480 61 F N 5.476 124.912 119.950 -0.857 0.000 2.449 61 F HA 0.369 4.915 4.527 0.031 0.000 0.342 61 F C -1.095 174.310 175.800 -0.657 0.000 1.127 61 F CA -0.737 56.867 58.000 -0.660 0.000 0.975 61 F CB 1.012 39.707 39.000 -0.508 0.000 1.146 61 F HN 0.689 nan 8.300 nan 0.000 0.444 62 N N 7.247 125.277 118.700 -1.117 0.000 2.710 62 N HA 0.400 5.161 4.740 0.034 0.000 0.244 62 N C -3.223 171.696 175.510 -0.986 0.000 1.321 62 N CA -1.856 50.611 53.050 -0.971 0.000 0.758 62 N CB 1.328 39.279 38.487 -0.894 0.000 1.284 62 N HN 0.083 nan 8.380 nan 0.000 0.530 63 P HA 0.151 nan 4.420 nan 0.000 0.267 63 P C -0.869 175.842 177.300 -0.982 0.000 1.205 63 P CA 0.298 62.727 63.100 -1.118 0.000 0.765 63 P CB 0.465 31.349 31.700 -1.359 0.000 0.828 64 R N 2.961 122.885 120.500 -0.959 0.000 2.476 64 R HA 0.378 4.739 4.340 0.034 0.000 0.305 64 R C -0.679 175.208 176.300 -0.688 0.000 0.965 64 R CA -0.547 55.093 56.100 -0.767 0.000 0.867 64 R CB 0.984 30.740 30.300 -0.907 0.000 1.176 64 R HN 0.373 nan 8.270 nan 0.000 0.447 65 F N 2.639 122.446 119.950 -0.238 0.000 2.573 65 F HA 0.245 4.793 4.527 0.036 0.000 0.349 65 F C 0.143 175.906 175.800 -0.063 0.000 1.213 65 F CA -0.015 57.918 58.000 -0.111 0.000 1.300 65 F CB 0.315 39.284 39.000 -0.052 0.000 1.661 65 F HN 0.305 nan 8.300 nan 0.000 0.616 66 E N 0.142 120.364 120.200 0.036 0.000 2.352 66 E HA 0.244 4.615 4.350 0.034 0.000 0.280 66 E C -0.425 176.278 176.600 0.172 0.000 0.930 66 E CA -0.983 55.472 56.400 0.093 0.000 0.765 66 E CB 1.671 31.410 29.700 0.065 0.000 1.219 66 E HN 0.369 nan 8.360 nan 0.000 0.434 67 E N 0.543 120.829 120.200 0.144 0.000 2.586 67 E HA -0.324 4.047 4.350 0.034 0.000 0.259 67 E C 0.601 177.275 176.600 0.124 0.000 1.107 67 E CA 0.592 57.068 56.400 0.126 0.000 0.754 67 E CB -1.518 28.257 29.700 0.124 0.000 1.335 67 E HN 1.062 nan 8.360 nan 0.000 0.411 68 G N -1.099 107.770 108.800 0.115 0.000 2.201 68 G HA2 0.019 3.999 3.960 0.034 0.000 0.212 68 G HA3 0.019 3.999 3.960 0.034 0.000 0.212 68 G C 0.559 175.516 174.900 0.096 0.000 0.994 68 G CA 0.234 45.390 45.100 0.093 0.000 0.644 68 G HN 1.485 nan 8.290 nan 0.000 0.508 69 G N -0.754 108.108 108.800 0.105 0.000 3.307 69 G HA2 0.464 4.444 3.960 0.034 0.000 0.686 69 G HA3 0.464 4.444 3.960 0.034 0.000 0.686 69 G C -0.366 174.572 174.900 0.065 0.000 0.983 69 G CA 0.253 45.340 45.100 -0.021 0.000 0.804 69 G HN 2.216 nan 8.290 nan 0.000 0.531 70 Y N -1.296 118.892 120.300 -0.188 0.000 2.705 70 Y HA 0.808 5.378 4.550 0.032 0.000 0.332 70 Y C -0.613 175.153 175.900 -0.225 0.000 1.221 70 Y CA -1.666 56.347 58.100 -0.144 0.000 1.059 70 Y CB 1.178 39.580 38.460 -0.097 0.000 1.298 70 Y HN 0.766 nan 8.280 nan 0.000 0.459 71 V N 2.259 122.150 119.914 -0.037 0.000 2.487 71 V HA 0.500 4.640 4.120 0.034 0.000 0.298 71 V C -0.698 175.320 176.094 -0.127 0.000 1.028 71 V CA -0.918 61.227 62.300 -0.259 0.000 0.860 71 V CB 1.463 33.201 31.823 -0.142 0.000 0.991 71 V HN 0.706 nan 8.190 nan 0.000 0.427 72 V N 3.706 123.449 119.914 -0.286 0.000 2.407 72 V HA 0.340 4.481 4.120 0.034 0.000 0.278 72 V C -0.024 175.949 176.094 -0.202 0.000 1.037 72 V CA -0.235 61.975 62.300 -0.150 0.000 0.900 72 V CB 1.334 33.074 31.823 -0.138 0.000 0.983 72 V HN 1.012 nan 8.190 nan 0.000 0.459 73 C N 5.424 124.715 119.300 -0.015 0.000 2.351 73 C HA 0.771 5.252 4.460 0.034 0.000 0.326 73 C C 0.274 175.322 174.990 0.096 0.000 1.272 73 C CA -0.553 58.475 59.018 0.016 0.000 1.650 73 C CB 0.801 28.604 27.740 0.105 0.000 2.257 73 C HN 0.962 nan 8.230 nan 0.000 0.505 74 N N 0.210 118.991 118.700 0.135 0.000 3.106 74 N HA 0.579 5.339 4.740 0.034 0.000 0.253 74 N C -1.514 174.347 175.510 0.585 0.000 1.506 74 N CA -0.200 53.101 53.050 0.417 0.000 0.876 74 N CB 2.136 40.842 38.487 0.364 0.000 1.452 74 N HN 0.588 nan 8.380 nan 0.000 0.542 75 T N 0.683 115.615 114.554 0.630 0.000 2.893 75 T HA 0.438 4.809 4.350 0.034 0.000 0.293 75 T C -1.036 173.814 174.700 0.250 0.000 1.027 75 T CA -0.568 61.817 62.100 0.475 0.000 0.988 75 T CB 1.535 70.669 68.868 0.443 0.000 1.043 75 T HN 0.378 nan 8.240 nan 0.000 0.461 76 K N 2.513 122.837 120.400 -0.127 0.000 2.358 76 K HA 0.475 4.816 4.320 0.034 0.000 0.260 76 K C -0.934 175.526 176.600 -0.232 0.000 0.956 76 K CA -0.532 55.451 56.287 -0.507 0.000 0.834 76 K CB 0.908 32.685 32.500 -1.205 0.000 1.102 76 K HN 0.559 nan 8.250 nan 0.000 0.431 77 Q N 2.506 122.212 119.800 -0.157 0.000 2.372 77 Q HA 0.265 4.625 4.340 0.034 0.000 0.273 77 Q C -0.615 175.332 176.000 -0.088 0.000 1.078 77 Q CA -0.929 54.826 55.803 -0.080 0.000 0.806 77 Q CB 1.859 30.590 28.738 -0.012 0.000 1.332 77 Q HN 0.738 nan 8.270 nan 0.000 0.435 78 N N 0.641 119.301 118.700 -0.067 0.000 2.696 78 N HA -0.263 4.497 4.740 0.034 0.000 0.249 78 N C 0.527 175.986 175.510 -0.085 0.000 1.090 78 N CA 1.233 54.248 53.050 -0.058 0.000 0.716 78 N CB -1.268 37.200 38.487 -0.032 0.000 1.020 78 N HN 1.142 nan 8.380 nan 0.000 0.548 79 G N -0.656 108.059 108.800 -0.142 0.000 2.153 79 G HA2 -0.356 3.625 3.960 0.034 0.000 0.252 79 G HA3 -0.356 3.625 3.960 0.034 0.000 0.252 79 G C -0.238 174.538 174.900 -0.208 0.000 0.994 79 G CA 0.742 45.733 45.100 -0.181 0.000 0.698 79 G HN 0.642 nan 8.290 nan 0.000 0.521 80 Q N -0.995 118.681 119.800 -0.207 0.000 2.330 80 Q HA 0.507 4.867 4.340 0.034 0.000 0.269 80 Q C -0.398 175.518 176.000 -0.141 0.000 1.022 80 Q CA -1.077 54.652 55.803 -0.125 0.000 0.796 80 Q CB 1.107 29.825 28.738 -0.033 0.000 1.271 80 Q HN 0.352 nan 8.270 nan 0.000 0.450 81 W N 1.829 123.133 121.300 0.007 0.000 2.190 81 W HA 0.384 5.070 4.660 0.042 0.000 0.330 81 W C 1.012 177.557 176.519 0.043 0.000 1.299 81 W CA -0.236 57.118 57.345 0.014 0.000 1.215 81 W CB 0.774 30.229 29.460 -0.008 0.000 1.147 81 W HN 0.725 nan 8.180 nan 0.000 0.563 82 G N 2.796 111.812 108.800 0.361 0.000 2.531 82 G HA2 0.498 4.479 3.960 0.034 0.000 0.281 82 G HA3 0.498 4.479 3.960 0.034 0.000 0.281 82 G C -2.490 172.549 174.900 0.232 0.000 1.382 82 G CA -1.246 44.002 45.100 0.246 0.000 1.045 82 G HN 0.256 nan 8.290 nan 0.000 0.533 83 P HA 0.176 nan 4.420 nan 0.000 0.276 83 P C -0.448 176.952 177.300 0.166 0.000 1.243 83 P CA 0.059 63.243 63.100 0.141 0.000 0.768 83 P CB 1.099 32.862 31.700 0.106 0.000 0.856 84 E N 2.365 122.639 120.200 0.124 0.000 2.373 84 E HA 0.097 4.468 4.350 0.034 0.000 0.267 84 E C -0.161 176.518 176.600 0.130 0.000 1.032 84 E CA -0.032 56.441 56.400 0.122 0.000 0.889 84 E CB 0.640 30.369 29.700 0.049 0.000 0.984 84 E HN 0.441 nan 8.360 nan 0.000 0.425 85 E N 2.522 122.828 120.200 0.178 0.000 2.133 85 E HA 0.263 4.634 4.350 0.034 0.000 0.274 85 E C -0.656 176.011 176.600 0.111 0.000 0.930 85 E CA -0.416 56.077 56.400 0.155 0.000 0.770 85 E CB 1.353 31.198 29.700 0.241 0.000 1.104 85 E HN 0.146 nan 8.360 nan 0.000 0.403 86 R N 2.616 123.154 120.500 0.064 0.000 2.343 86 R HA 0.278 4.639 4.340 0.034 0.000 0.320 86 R C -0.553 175.768 176.300 0.035 0.000 0.956 86 R CA -0.982 55.156 56.100 0.063 0.000 0.836 86 R CB 1.303 31.606 30.300 0.004 0.000 1.151 86 R HN 0.125 nan 8.270 nan 0.000 0.450 87 K N 3.390 123.818 120.400 0.046 0.000 2.234 87 K HA 0.220 4.561 4.320 0.034 0.000 0.277 87 K C -0.196 176.464 176.600 0.101 0.000 1.038 87 K CA -0.205 56.079 56.287 -0.005 0.000 0.888 87 K CB 0.795 33.181 32.500 -0.191 0.000 1.091 87 K HN 0.396 nan 8.250 nan 0.000 0.467 88 M N 4.561 124.195 119.600 0.057 0.000 3.396 88 M HA 0.247 4.748 4.480 0.034 0.000 0.255 88 M C -0.803 175.555 176.300 0.098 0.000 1.398 88 M CA 0.269 55.614 55.300 0.076 0.000 1.554 88 M CB -0.827 31.768 32.600 -0.008 0.000 1.070 88 M HN 0.640 nan 8.290 nan 0.000 0.587 89 Q N 2.057 121.949 119.800 0.154 0.000 2.468 89 Q HA 0.428 4.789 4.340 0.034 0.000 0.263 89 Q C -1.995 174.061 176.000 0.093 0.000 0.979 89 Q CA -0.513 55.377 55.803 0.143 0.000 0.932 89 Q CB 2.464 31.330 28.738 0.213 0.000 1.462 89 Q HN 0.458 nan 8.270 nan 0.000 0.403 90 M N 5.790 125.372 119.600 -0.031 0.000 2.043 90 M HA 0.448 4.948 4.480 0.034 0.000 0.322 90 M C -2.233 173.929 176.300 -0.231 0.000 0.962 90 M CA -1.990 53.204 55.300 -0.177 0.000 0.927 90 M CB 1.234 33.739 32.600 -0.159 0.000 1.466 90 M HN 0.457 nan 8.290 nan 0.000 0.412 91 P HA 0.148 nan 4.420 nan 0.000 0.251 91 P C -0.725 176.222 177.300 -0.588 0.000 1.223 91 P CA 0.385 63.114 63.100 -0.618 0.000 0.796 91 P CB -0.012 31.036 31.700 -1.085 0.000 1.068 92 F N 1.072 120.916 119.950 -0.177 0.000 2.410 92 F HA 0.340 4.887 4.527 0.033 0.000 0.349 92 F C 1.021 176.932 175.800 0.185 0.000 1.117 92 F CA -0.716 57.297 58.000 0.022 0.000 1.104 92 F CB 0.963 40.020 39.000 0.094 0.000 1.122 92 F HN -0.264 nan 8.300 nan 0.000 0.483 93 Q N 3.779 123.756 119.800 0.295 0.000 2.261 93 Q HA 0.284 4.644 4.340 0.034 0.000 0.252 93 Q C -0.395 175.690 176.000 0.142 0.000 0.915 93 Q CA -0.996 54.932 55.803 0.207 0.000 0.915 93 Q CB 1.565 30.363 28.738 0.099 0.000 1.204 93 Q HN 0.583 nan 8.270 nan 0.000 0.421 94 K N 0.127 120.504 120.400 -0.038 0.000 2.319 94 K HA 0.342 4.683 4.320 0.034 0.000 0.265 94 K C 0.885 177.363 176.600 -0.204 0.000 1.000 94 K CA 0.103 56.228 56.287 -0.270 0.000 0.943 94 K CB 0.211 32.345 32.500 -0.610 0.000 0.950 94 K HN 0.842 nan 8.250 nan 0.000 0.485 95 G N 0.868 109.532 108.800 -0.226 0.000 2.220 95 G HA2 -0.254 3.726 3.960 0.034 0.000 0.269 95 G HA3 -0.254 3.726 3.960 0.034 0.000 0.269 95 G C 0.045 174.888 174.900 -0.096 0.000 0.977 95 G CA 0.359 45.344 45.100 -0.191 0.000 0.634 95 G HN 0.475 nan 8.290 nan 0.000 0.539 96 M N 1.410 120.995 119.600 -0.025 0.000 2.478 96 M HA 0.415 4.915 4.480 0.034 0.000 0.327 96 M C -2.031 174.310 176.300 0.068 0.000 1.187 96 M CA -2.451 52.863 55.300 0.023 0.000 1.022 96 M CB 1.043 33.676 32.600 0.055 0.000 1.629 96 M HN -0.029 nan 8.290 nan 0.000 0.461 97 P HA 0.392 nan 4.420 nan 0.000 0.274 97 P C -1.309 176.054 177.300 0.105 0.000 1.246 97 P CA -0.053 63.016 63.100 -0.051 0.000 0.795 97 P CB 0.404 32.049 31.700 -0.091 0.000 1.006 98 F N -2.870 117.110 119.950 0.051 0.000 2.619 98 F HA 0.550 5.098 4.527 0.035 0.000 0.308 98 F C -0.869 174.977 175.800 0.077 0.000 1.097 98 F CA -1.432 56.630 58.000 0.103 0.000 0.953 98 F CB 1.581 40.762 39.000 0.301 0.000 1.287 98 F HN 0.227 nan 8.300 nan 0.000 0.446 99 E N 3.031 123.406 120.200 0.291 0.000 2.070 99 E HA 0.427 4.797 4.350 0.034 0.000 0.261 99 E C -1.828 174.925 176.600 0.255 0.000 0.926 99 E CA -0.893 55.637 56.400 0.216 0.000 0.760 99 E CB 1.136 30.894 29.700 0.096 0.000 1.133 99 E HN 0.726 nan 8.360 nan 0.000 0.420 100 L N 5.432 126.879 121.223 0.374 0.000 2.264 100 L HA 0.388 4.748 4.340 0.034 0.000 0.289 100 L C -1.450 175.393 176.870 -0.046 0.000 1.044 100 L CA -0.447 54.483 54.840 0.150 0.000 0.807 100 L CB 1.139 43.364 42.059 0.276 0.000 1.192 100 L HN 0.623 nan 8.230 nan 0.000 0.425 101 C N 5.825 124.975 119.300 -0.249 0.000 2.346 101 C HA 0.578 5.058 4.460 0.034 0.000 0.326 101 C C -0.804 174.014 174.990 -0.287 0.000 1.224 101 C CA -0.695 58.235 59.018 -0.146 0.000 1.408 101 C CB -0.086 27.633 27.740 -0.034 0.000 2.089 101 C HN 0.678 nan 8.230 nan 0.000 0.456 102 F N 5.725 125.766 119.950 0.150 0.000 2.388 102 F HA 0.531 5.080 4.527 0.037 0.000 0.358 102 F C 0.026 175.944 175.800 0.196 0.000 1.122 102 F CA -0.698 57.426 58.000 0.207 0.000 1.056 102 F CB 1.079 40.255 39.000 0.293 0.000 1.155 102 F HN 0.286 nan 8.300 nan 0.000 0.461 103 L N 5.420 126.834 121.223 0.318 0.000 2.265 103 L HA 0.536 4.896 4.340 0.034 0.000 0.289 103 L C -0.692 176.254 176.870 0.127 0.000 1.033 103 L CA -0.625 54.333 54.840 0.196 0.000 0.814 103 L CB 1.040 43.176 42.059 0.129 0.000 1.203 103 L HN 0.324 nan 8.230 nan 0.000 0.423 104 V N 6.421 126.356 119.914 0.034 0.000 2.439 104 V HA 0.302 4.443 4.120 0.034 0.000 0.271 104 V C 0.387 176.350 176.094 -0.218 0.000 1.040 104 V CA -0.224 61.959 62.300 -0.195 0.000 1.002 104 V CB 0.452 32.128 31.823 -0.245 0.000 1.000 104 V HN 0.808 nan 8.190 nan 0.000 0.477 105 Q N 3.327 122.989 119.800 -0.231 0.000 2.418 105 Q HA 0.481 4.842 4.340 0.034 0.000 0.276 105 Q C 1.053 176.960 176.000 -0.155 0.000 1.081 105 Q CA -1.010 54.695 55.803 -0.163 0.000 0.864 105 Q CB 1.891 30.575 28.738 -0.091 0.000 1.384 105 Q HN 0.473 nan 8.270 nan 0.000 0.467 106 R N 0.409 120.861 120.500 -0.080 0.000 2.096 106 R HA -0.153 4.208 4.340 0.034 0.000 0.240 106 R C 1.492 177.877 176.300 0.142 0.000 1.139 106 R CA 2.442 58.550 56.100 0.013 0.000 0.952 106 R CB -0.135 30.184 30.300 0.031 0.000 0.854 106 R HN 0.719 nan 8.270 nan 0.000 0.436 107 S N -0.611 115.139 115.700 0.084 0.000 2.559 107 S HA 0.096 4.587 4.470 0.034 0.000 0.226 107 S C -0.082 174.441 174.600 -0.129 0.000 1.000 107 S CA -0.578 57.683 58.200 0.101 0.000 0.948 107 S CB 0.495 63.709 63.200 0.023 0.000 0.870 107 S HN 0.402 nan 8.310 nan 0.000 0.497 108 E N 0.199 120.164 120.200 -0.392 0.000 2.409 108 E HA 0.349 4.720 4.350 0.034 0.000 0.280 108 E C -1.818 174.409 176.600 -0.622 0.000 1.079 108 E CA -0.844 55.136 56.400 -0.701 0.000 0.840 108 E CB -0.035 29.503 29.700 -0.269 0.000 1.309 108 E HN 0.097 nan 8.360 nan 0.000 0.447 109 F N 1.129 120.801 119.950 -0.462 0.000 2.427 109 F HA 0.367 4.908 4.527 0.024 0.000 0.352 109 F C 1.017 176.823 175.800 0.011 0.000 1.100 109 F CA -0.152 57.762 58.000 -0.142 0.000 1.191 109 F CB 1.181 40.065 39.000 -0.193 0.000 1.128 109 F HN 0.291 nan 8.300 nan 0.000 0.533 110 K N 3.056 123.621 120.400 0.275 0.000 2.235 110 K HA 0.628 4.969 4.320 0.034 0.000 0.266 110 K C -1.619 175.150 176.600 0.282 0.000 0.980 110 K CA -0.538 55.923 56.287 0.290 0.000 0.849 110 K CB 1.192 33.820 32.500 0.215 0.000 1.098 110 K HN 0.464 nan 8.250 nan 0.000 0.445 111 V N 6.031 126.079 119.914 0.224 0.000 2.347 111 V HA 0.396 4.537 4.120 0.034 0.000 0.280 111 V C -0.280 175.796 176.094 -0.029 0.000 1.021 111 V CA -0.725 61.574 62.300 -0.001 0.000 0.847 111 V CB 1.284 33.111 31.823 0.006 0.000 0.990 111 V HN 0.791 nan 8.190 nan 0.000 0.444 112 M N 5.375 124.931 119.600 -0.073 0.000 2.294 112 M HA 0.609 5.109 4.480 0.034 0.000 0.335 112 M C -0.949 175.282 176.300 -0.115 0.000 1.079 112 M CA -0.637 54.645 55.300 -0.031 0.000 0.982 112 M CB 1.749 34.369 32.600 0.034 0.000 1.651 112 M HN 0.299 nan 8.290 nan 0.000 0.437 113 V N 4.007 123.841 119.914 -0.134 0.000 2.444 113 V HA 0.319 4.459 4.120 0.034 0.000 0.294 113 V C 0.212 176.216 176.094 -0.150 0.000 1.022 113 V CA -0.777 61.377 62.300 -0.243 0.000 0.850 113 V CB 1.557 33.018 31.823 -0.603 0.000 0.992 113 V HN 0.968 nan 8.190 nan 0.000 0.426 114 N N 4.873 123.534 118.700 -0.065 0.000 2.714 114 N HA -0.203 4.558 4.740 0.034 0.000 0.252 114 N C 0.689 176.193 175.510 -0.010 0.000 1.014 114 N CA 1.070 54.109 53.050 -0.017 0.000 0.735 114 N CB -0.602 37.864 38.487 -0.034 0.000 0.924 114 N HN 0.903 nan 8.380 nan 0.000 0.540 115 K N -3.946 116.456 120.400 0.004 0.000 3.553 115 K HA -0.182 4.159 4.320 0.034 0.000 0.303 115 K C -0.322 176.301 176.600 0.038 0.000 1.327 115 K CA 1.190 57.492 56.287 0.024 0.000 0.983 115 K CB -0.764 31.751 32.500 0.024 0.000 1.275 115 K HN 0.320 nan 8.250 nan 0.000 0.453 116 K N 0.725 121.142 120.400 0.028 0.000 2.182 116 K HA 0.325 4.666 4.320 0.034 0.000 0.262 116 K C -0.012 176.650 176.600 0.103 0.000 0.957 116 K CA -0.974 55.353 56.287 0.066 0.000 0.842 116 K CB 0.470 32.993 32.500 0.038 0.000 1.099 116 K HN 0.009 nan 8.250 nan 0.000 0.438 117 F N 3.148 123.123 119.950 0.042 0.000 2.612 117 F HA -0.068 4.479 4.527 0.032 0.000 0.389 117 F C 0.618 176.492 175.800 0.123 0.000 1.055 117 F CA 0.134 58.170 58.000 0.059 0.000 1.232 117 F CB 0.213 39.231 39.000 0.030 0.000 1.044 117 F HN 0.588 nan 8.300 nan 0.000 0.560 118 F N 6.360 125.738 119.950 -0.954 0.000 2.536 118 F HA 0.383 4.931 4.527 0.034 0.000 0.278 118 F C -0.286 174.939 175.800 -0.959 0.000 0.945 118 F CA 1.006 58.543 58.000 -0.772 0.000 1.244 118 F CB 0.114 38.890 39.000 -0.374 0.000 1.118 118 F HN 0.245 nan 8.300 nan 0.000 0.725 119 V N -0.733 118.551 119.914 -1.050 0.000 3.216 119 V HA 0.503 4.643 4.120 0.034 0.000 0.302 119 V C -1.160 174.931 176.094 -0.005 0.000 1.286 119 V CA -1.116 60.825 62.300 -0.598 0.000 1.048 119 V CB 1.391 33.029 31.823 -0.309 0.000 1.081 119 V HN 0.182 nan 8.190 nan 0.000 0.442 120 Q N 0.456 120.406 119.800 0.251 0.000 2.241 120 Q HA 0.675 5.036 4.340 0.034 0.000 0.262 120 Q C -1.944 174.181 176.000 0.208 0.000 1.014 120 Q CA -0.736 55.222 55.803 0.258 0.000 0.885 120 Q CB 2.647 31.511 28.738 0.210 0.000 1.311 120 Q HN 0.822 nan 8.270 nan 0.000 0.461 121 Y N 0.999 121.272 120.300 -0.045 0.000 2.317 121 Y HA 0.141 4.708 4.550 0.030 0.000 0.325 121 Y C -1.002 174.780 175.900 -0.197 0.000 1.066 121 Y CA -0.569 57.437 58.100 -0.156 0.000 1.203 121 Y CB 1.278 39.436 38.460 -0.502 0.000 1.127 121 Y HN 0.576 nan 8.280 nan 0.000 0.451 122 Q N 5.165 124.686 119.800 -0.466 0.000 2.330 122 Q HA 0.083 4.443 4.340 0.034 0.000 0.279 122 Q C -0.388 175.320 176.000 -0.488 0.000 1.024 122 Q CA -0.170 55.377 55.803 -0.426 0.000 0.900 122 Q CB 0.511 29.093 28.738 -0.260 0.000 1.221 122 Q HN 0.631 nan 8.270 nan 0.000 0.396 123 H N 4.015 123.009 119.070 -0.126 0.000 3.034 123 H HA -0.021 4.551 4.556 0.027 0.000 0.324 123 H C 0.420 175.733 175.328 -0.026 0.000 1.015 123 H CA 0.761 56.807 56.048 -0.004 0.000 1.429 123 H CB 0.680 30.473 29.762 0.051 0.000 1.429 123 H HN 0.672 nan 8.280 nan 0.000 0.585 124 R N 1.763 122.362 120.500 0.164 0.000 2.287 124 R HA 0.127 4.488 4.340 0.034 0.000 0.197 124 R C 0.450 176.831 176.300 0.135 0.000 0.900 124 R CA 0.258 56.426 56.100 0.114 0.000 1.052 124 R CB 0.779 31.151 30.300 0.120 0.000 1.117 124 R HN 0.399 nan 8.270 nan 0.000 0.568 125 V N -0.353 119.667 119.914 0.178 0.000 2.815 125 V HA 0.565 4.706 4.120 0.034 0.000 0.314 125 V C -2.730 173.409 176.094 0.075 0.000 1.064 125 V CA -3.151 59.217 62.300 0.113 0.000 0.952 125 V CB 1.776 33.662 31.823 0.106 0.000 1.020 125 V HN -0.135 nan 8.190 nan 0.000 0.439 126 P HA 0.113 nan 4.420 nan 0.000 0.264 126 P C 0.033 177.211 177.300 -0.203 0.000 1.193 126 P CA 0.208 63.243 63.100 -0.109 0.000 0.763 126 P CB -0.030 31.641 31.700 -0.049 0.000 0.810 127 Y N 2.329 122.475 120.300 -0.257 0.000 2.403 127 Y HA -0.212 4.359 4.550 0.035 0.000 0.291 127 Y C 2.091 177.933 175.900 -0.097 0.000 1.143 127 Y CA 1.479 59.413 58.100 -0.277 0.000 1.257 127 Y CB -1.719 36.336 38.460 -0.675 0.000 0.984 127 Y HN 0.531 nan 8.280 nan 0.000 0.550 128 H N -0.601 118.208 119.070 -0.434 0.000 2.521 128 H HA 0.008 4.585 4.556 0.035 0.000 0.286 128 H C 1.384 176.710 175.328 -0.003 0.000 1.034 128 H CA 1.442 57.366 56.048 -0.206 0.000 1.278 128 H CB -0.773 28.797 29.762 -0.320 0.000 1.386 128 H HN 0.443 nan 8.280 nan 0.000 0.567 129 L N 0.676 121.574 121.223 -0.543 0.000 2.362 129 L HA 0.026 4.387 4.340 0.034 0.000 0.219 129 L C 0.218 177.114 176.870 0.042 0.000 1.134 129 L CA -0.058 54.617 54.840 -0.274 0.000 0.807 129 L CB 0.103 42.017 42.059 -0.243 0.000 0.927 129 L HN 0.162 nan 8.230 nan 0.000 0.447 130 V N 1.655 121.644 119.914 0.126 0.000 2.427 130 V HA 0.019 4.159 4.120 0.034 0.000 0.268 130 V C 0.288 176.521 176.094 0.231 0.000 1.046 130 V CA 0.092 62.534 62.300 0.236 0.000 0.970 130 V CB 0.929 32.979 31.823 0.378 0.000 1.001 130 V HN 0.360 nan 8.190 nan 0.000 0.476 131 D N 1.656 122.168 120.400 0.187 0.000 2.527 131 D HA 0.115 4.776 4.640 0.034 0.000 0.224 131 D C 0.232 176.603 176.300 0.118 0.000 1.217 131 D CA -0.123 53.969 54.000 0.154 0.000 0.819 131 D CB 0.731 41.606 40.800 0.125 0.000 1.061 131 D HN 0.437 nan 8.370 nan 0.000 0.515 132 T N 0.957 115.589 114.554 0.130 0.000 2.971 132 T HA 0.448 4.818 4.350 0.034 0.000 0.304 132 T C -0.875 173.850 174.700 0.041 0.000 1.038 132 T CA -0.596 61.535 62.100 0.051 0.000 1.007 132 T CB 2.004 70.851 68.868 -0.036 0.000 1.055 132 T HN 0.150 nan 8.240 nan 0.000 0.451 133 I N 2.972 123.535 120.570 -0.013 0.000 2.377 133 I HA 0.762 4.952 4.170 0.034 0.000 0.293 133 I C -0.559 175.428 176.117 -0.217 0.000 0.987 133 I CA -0.634 60.554 61.300 -0.187 0.000 1.185 133 I CB 0.655 38.608 38.000 -0.079 0.000 1.341 133 I HN 0.752 nan 8.210 nan 0.000 0.455 134 A N 7.278 129.944 122.820 -0.257 0.000 2.330 134 A HA 0.754 5.094 4.320 0.034 0.000 0.313 134 A C -1.416 176.114 177.584 -0.090 0.000 1.124 134 A CA -0.473 51.458 52.037 -0.177 0.000 0.774 134 A CB 1.509 20.418 19.000 -0.152 0.000 1.198 134 A HN 0.467 nan 8.150 nan 0.000 0.465 135 V N 2.442 122.379 119.914 0.040 0.000 2.531 135 V HA 0.759 4.899 4.120 0.034 0.000 0.301 135 V C 0.176 176.320 176.094 0.083 0.000 1.034 135 V CA -0.063 62.284 62.300 0.078 0.000 0.865 135 V CB 1.240 33.135 31.823 0.119 0.000 0.995 135 V HN 1.231 nan 8.190 nan 0.000 0.424 136 S N 2.988 118.735 115.700 0.077 0.000 2.685 136 S HA 1.021 5.512 4.470 0.034 0.000 0.282 136 S C -0.026 174.631 174.600 0.095 0.000 1.159 136 S CA 0.112 58.353 58.200 0.069 0.000 0.833 136 S CB 1.943 65.174 63.200 0.053 0.000 1.151 136 S HN 2.366 nan 8.310 nan 0.000 0.485 137 G N -0.393 108.451 108.800 0.072 0.000 2.587 137 G HA2 -0.164 3.816 3.960 0.034 0.000 0.212 137 G HA3 -0.164 3.816 3.960 0.034 0.000 0.212 137 G C -0.173 174.763 174.900 0.059 0.000 1.327 137 G CA -0.455 44.700 45.100 0.091 0.000 0.898 137 G HN 1.705 nan 8.290 nan 0.000 0.551 138 C N 1.700 121.051 119.300 0.085 0.000 2.756 138 C HA 0.590 5.071 4.460 0.034 0.000 0.504 138 C C 0.841 175.770 174.990 -0.101 0.000 1.028 138 C CA 0.591 59.615 59.018 0.009 0.000 1.167 138 C CB -2.931 24.827 27.740 0.031 0.000 1.444 138 C HN 0.951 nan 8.230 nan 0.000 0.577 139 L N 0.081 121.214 121.223 -0.151 0.000 2.720 139 L HA 0.850 5.211 4.340 0.034 0.000 0.261 139 L C -1.203 175.570 176.870 -0.163 0.000 1.046 139 L CA -0.940 53.765 54.840 -0.225 0.000 0.886 139 L CB 1.911 43.691 42.059 -0.464 0.000 1.493 139 L HN 0.211 nan 8.230 nan 0.000 0.407 140 K N 1.072 121.368 120.400 -0.173 0.000 2.395 140 K HA 0.860 5.201 4.320 0.034 0.000 0.247 140 K C -1.882 174.581 176.600 -0.228 0.000 0.973 140 K CA -0.638 55.544 56.287 -0.174 0.000 0.828 140 K CB 2.265 34.668 32.500 -0.161 0.000 1.272 140 K HN 0.752 nan 8.250 nan 0.000 0.439 141 L N 2.479 123.562 121.223 -0.234 0.000 2.409 141 L HA 0.329 4.690 4.340 0.034 0.000 0.272 141 L C 0.520 177.194 176.870 -0.327 0.000 0.980 141 L CA -0.624 54.050 54.840 -0.275 0.000 0.826 141 L CB 2.376 44.303 42.059 -0.219 0.000 1.268 141 L HN 1.103 nan 8.230 nan 0.000 0.407 142 S N 1.954 117.395 115.700 -0.432 0.000 2.406 142 S HA 0.221 4.712 4.470 0.034 0.000 0.224 142 S C 0.251 174.348 174.600 -0.840 0.000 1.030 142 S CA 0.436 58.224 58.200 -0.688 0.000 0.958 142 S CB 0.111 62.806 63.200 -0.842 0.000 0.811 142 S HN 0.311 nan 8.310 nan 0.000 0.489 143 F N 0.365 120.243 119.950 -0.120 0.000 2.599 143 F HA 0.657 5.204 4.527 0.034 0.000 0.311 143 F C -0.658 175.096 175.800 -0.077 0.000 1.076 143 F CA -1.773 56.180 58.000 -0.079 0.000 0.937 143 F CB 1.655 40.620 39.000 -0.059 0.000 1.282 143 F HN -0.064 nan 8.300 nan 0.000 0.460 144 I N 1.965 122.653 120.570 0.197 0.000 2.468 144 I HA 0.385 4.576 4.170 0.034 0.000 0.284 144 I C -0.480 175.606 176.117 -0.052 0.000 1.038 144 I CA -0.485 60.844 61.300 0.048 0.000 1.083 144 I CB 1.978 40.025 38.000 0.079 0.000 1.223 144 I HN 0.682 nan 8.210 nan 0.000 0.443 145 T N 1.816 116.254 114.554 -0.194 0.000 2.952 145 T HA 0.740 5.111 4.350 0.034 0.000 0.286 145 T C -0.673 173.729 174.700 -0.496 0.000 1.024 145 T CA -0.645 61.335 62.100 -0.200 0.000 1.029 145 T CB 1.667 70.484 68.868 -0.084 0.000 1.094 145 T HN 0.180 nan 8.240 nan 0.000 0.515 146 F N 1.457 121.469 119.950 0.103 0.000 2.579 146 F HA 0.492 5.039 4.527 0.032 0.000 0.325 146 F C 0.151 175.998 175.800 0.077 0.000 1.162 146 F CA -0.854 57.218 58.000 0.120 0.000 0.946 146 F CB 2.071 41.147 39.000 0.126 0.000 1.211 146 F HN 0.765 nan 8.300 nan 0.000 0.447 147 Q N 1.046 120.977 119.800 0.217 0.000 2.683 147 Q HA 0.726 5.087 4.340 0.034 0.000 0.302 147 Q C -1.465 174.615 176.000 0.133 0.000 1.042 147 Q CA -0.843 55.049 55.803 0.149 0.000 0.773 147 Q CB 2.464 31.256 28.738 0.090 0.000 1.508 147 Q HN 0.484 nan 8.270 nan 0.000 0.459 148 T N 0.000 114.611 114.554 0.095 0.000 3.816 148 T HA 0.000 4.371 4.350 0.034 0.000 0.228 148 T CA 0.000 62.146 62.100 0.077 0.000 1.349 148 T CB 0.000 68.908 68.868 0.067 0.000 0.612 148 T HN 0.000 nan 8.240 nan 0.000 0.658