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 2b66_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGXRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 4.135 124.552 120.400 0.029 0.000 2.083 2 K HA 0.480 4.800 4.320 0.000 0.000 0.246 2 K C -1.318 175.356 176.600 0.122 0.000 1.160 2 K CA -0.141 56.187 56.287 0.067 0.000 1.060 2 K CB -0.026 32.507 32.500 0.055 0.000 1.417 2 K HN 0.572 nan 8.250 nan 0.000 0.329 3 V N 6.302 126.308 119.914 0.153 0.000 2.389 3 V HA 0.113 4.233 4.120 0.000 0.000 0.264 3 V C 1.038 177.374 176.094 0.403 0.000 1.049 3 V CA -0.260 62.198 62.300 0.262 0.000 0.932 3 V CB 0.874 32.776 31.823 0.132 0.000 1.011 3 V HN 0.710 nan 8.190 nan 0.000 0.475 4 I N 7.348 128.113 120.570 0.324 0.000 3.780 4 I HA 0.144 4.314 4.170 0.000 0.000 0.312 4 I C 0.657 176.449 176.117 -0.542 0.000 1.377 4 I CA -0.015 61.250 61.300 -0.059 0.000 1.224 4 I CB -0.883 36.900 38.000 -0.362 0.000 1.110 4 I HN 0.808 nan 8.210 nan 0.000 0.418 5 F N -0.489 119.611 119.950 0.251 0.000 1.389 5 F HA -0.325 4.202 4.527 0.000 0.000 0.070 5 F C 0.545 176.420 175.800 0.125 0.000 0.145 5 F CA 0.443 58.563 58.000 0.200 0.000 0.295 5 F CB -0.464 38.593 39.000 0.096 0.000 0.715 5 F HN 0.050 nan 8.300 nan 0.000 0.664 6 L N -0.418 120.932 121.223 0.212 0.000 5.779 6 L HA 0.140 4.480 4.340 0.000 0.000 0.585 6 L C 0.159 177.101 176.870 0.119 0.000 0.604 6 L CA 1.137 56.013 54.840 0.060 0.000 2.463 6 L CB -0.655 41.380 42.059 -0.040 0.000 1.850 6 L HN 1.144 nan 8.230 nan 0.000 0.564 7 K N -0.424 120.079 120.400 0.172 0.000 2.958 7 K HA 0.077 4.397 4.320 0.000 0.000 0.299 7 K C -0.258 176.412 176.600 0.117 0.000 2.901 7 K CA 0.442 56.804 56.287 0.124 0.000 1.550 7 K CB -0.090 32.469 32.500 0.098 0.000 3.146 7 K HN -0.047 nan 8.250 nan 0.000 0.326 8 D N 0.406 120.869 120.400 0.106 0.000 1.905 8 D HA 0.165 4.805 4.640 0.000 0.000 0.296 8 D C 0.190 176.536 176.300 0.076 0.000 1.073 8 D CA 2.013 56.060 54.000 0.079 0.000 0.957 8 D CB 0.307 41.146 40.800 0.065 0.000 1.165 8 D HN 0.207 nan 8.370 nan 0.000 0.422 9 V N -0.495 119.455 119.914 0.060 0.000 5.287 9 V HA -0.229 3.891 4.120 0.000 0.000 0.298 9 V C 0.544 176.657 176.094 0.032 0.000 0.368 9 V CA 1.333 63.660 62.300 0.046 0.000 0.757 9 V CB -2.034 29.815 31.823 0.043 0.000 0.626 9 V HN 0.848 nan 8.190 nan 0.000 1.445 10 K N -3.204 117.217 120.400 0.034 0.000 2.726 10 K HA 0.106 4.426 4.320 0.000 0.000 0.229 10 K C 0.711 177.327 176.600 0.028 0.000 1.527 10 K CA 0.793 57.096 56.287 0.026 0.000 1.173 10 K CB -1.097 31.414 32.500 0.019 0.000 1.867 10 K HN 1.568 nan 8.250 nan 0.000 0.611 11 G N 0.419 109.241 108.800 0.036 0.000 3.307 11 G HA2 0.215 4.175 3.960 0.000 0.000 0.147 11 G HA3 0.215 4.175 3.960 0.000 0.000 0.147 11 G C -0.358 174.571 174.900 0.050 0.000 1.183 11 G CA 0.284 45.406 45.100 0.037 0.000 1.485 11 G HN -0.030 nan 8.290 nan 0.000 0.726 12 K N 0.516 120.947 120.400 0.052 0.000 2.544 12 K HA 0.215 4.535 4.320 0.000 0.000 0.213 12 K C 1.367 178.014 176.600 0.079 0.000 1.392 12 K CA 0.656 56.982 56.287 0.065 0.000 0.980 12 K CB 0.487 33.018 32.500 0.052 0.000 1.177 12 K HN 0.625 nan 8.250 nan 0.000 0.570 13 G N 3.940 112.778 108.800 0.063 0.000 2.554 13 G HA2 -0.223 3.737 3.960 0.000 0.000 0.302 13 G HA3 -0.223 3.737 3.960 0.000 0.000 0.302 13 G C -0.024 174.943 174.900 0.111 0.000 0.537 13 G CA 0.405 45.543 45.100 0.063 0.000 1.710 13 G HN 0.220 nan 8.290 nan 0.000 0.372 14 K N 0.985 121.473 120.400 0.147 0.000 3.277 14 K HA 0.095 4.415 4.320 0.000 0.000 0.280 14 K C -0.057 176.734 176.600 0.318 0.000 1.182 14 K CA 0.127 56.575 56.287 0.267 0.000 1.219 14 K CB 0.150 32.749 32.500 0.165 0.000 1.373 14 K HN 0.286 nan 8.250 nan 0.000 0.392 15 K N 0.194 120.706 120.400 0.187 0.000 2.540 15 K HA 0.243 4.563 4.320 0.000 0.000 0.218 15 K C 0.464 177.004 176.600 -0.101 0.000 1.017 15 K CA -0.543 55.801 56.287 0.095 0.000 1.029 15 K CB 1.102 33.623 32.500 0.036 0.000 1.348 15 K HN 0.266 nan 8.250 nan 0.000 0.508 16 G N 1.707 110.436 108.800 -0.120 0.000 2.258 16 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 16 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 16 G C -0.508 173.692 174.900 -1.166 0.000 1.021 16 G CA 0.006 44.783 45.100 -0.539 0.000 0.798 16 G HN 0.619 nan 8.290 nan 0.000 0.507 17 E N 0.092 119.160 120.200 -1.886 0.000 2.069 17 E HA 0.318 4.668 4.350 0.000 0.000 0.254 17 E C 0.679 176.745 176.600 -0.889 0.000 1.088 17 E CA -0.557 55.235 56.400 -1.014 0.000 1.017 17 E CB 0.764 30.247 29.700 -0.361 0.000 1.226 17 E HN 0.608 nan 8.360 nan 0.000 0.458 18 I N 1.654 121.880 120.570 -0.575 0.000 2.396 18 I HA 0.180 4.350 4.170 0.000 0.000 0.289 18 I C -0.682 175.449 176.117 0.024 0.000 1.056 18 I CA -0.054 61.288 61.300 0.070 0.000 1.365 18 I CB 0.325 38.407 38.000 0.136 0.000 1.407 18 I HN 0.027 nan 8.210 nan 0.000 0.509 19 K N 5.933 126.385 120.400 0.087 0.000 2.541 19 K HA 0.279 4.599 4.320 0.000 0.000 0.250 19 K C -0.858 175.759 176.600 0.028 0.000 0.950 19 K CA -0.680 55.627 56.287 0.034 0.000 0.805 19 K CB 1.518 34.033 32.500 0.025 0.000 1.166 19 K HN 0.599 nan 8.250 nan 0.000 0.430 20 N N 2.963 121.667 118.700 0.007 0.000 2.797 20 N HA -0.065 4.675 4.740 0.000 0.000 0.317 20 N C 1.278 176.771 175.510 -0.029 0.000 1.198 20 N CA 0.138 53.178 53.050 -0.016 0.000 1.176 20 N CB -0.321 38.151 38.487 -0.025 0.000 1.446 20 N HN 0.287 nan 8.380 nan 0.000 0.523 21 V N 0.425 120.318 119.914 -0.036 0.000 2.380 21 V HA -0.207 3.913 4.120 0.000 0.000 0.251 21 V C 1.026 177.100 176.094 -0.034 0.000 1.063 21 V CA 1.446 63.725 62.300 -0.036 0.000 1.055 21 V CB -1.431 30.306 31.823 -0.144 0.000 0.657 21 V HN 0.794 nan 8.190 nan 0.000 0.455 22 A N -0.623 122.116 122.820 -0.136 0.000 2.435 22 A HA 0.088 4.408 4.320 0.000 0.000 0.686 22 A C 0.017 177.323 177.584 -0.463 0.000 0.138 22 A CA -0.424 51.412 52.037 -0.336 0.000 0.024 22 A CB -1.566 17.173 19.000 -0.435 0.000 3.974 22 A HN 0.596 nan 8.150 nan 0.000 0.548 23 D N 0.424 120.565 120.400 -0.432 0.000 4.246 23 D HA -0.085 4.555 4.640 0.000 0.000 0.282 23 D C 1.729 178.091 176.300 0.103 0.000 2.340 23 D CA 2.631 56.497 54.000 -0.224 0.000 0.956 23 D CB -0.741 39.881 40.800 -0.296 0.000 1.058 23 D HN 1.982 nan 8.370 nan 0.000 1.192 24 G N -1.036 107.942 108.800 0.297 0.000 2.728 24 G HA2 -0.392 3.568 3.960 0.000 0.000 0.224 24 G HA3 -0.392 3.568 3.960 0.000 0.000 0.224 24 G C 1.142 176.378 174.900 0.560 0.000 1.123 24 G CA 2.105 47.406 45.100 0.335 0.000 0.755 24 G HN 0.644 nan 8.290 nan 0.000 0.622 25 Y N 0.686 121.285 120.300 0.498 0.000 1.681 25 Y HA -0.276 4.274 4.550 0.000 0.000 0.166 25 Y C 3.214 178.377 175.900 -1.229 0.000 0.885 25 Y CA 0.611 59.644 58.100 1.555 0.000 0.810 25 Y CB -1.085 37.844 38.460 0.783 0.000 0.765 25 Y HN 0.255 nan 8.280 nan 0.000 0.630 26 A N 0.434 122.993 122.820 -0.435 0.000 2.042 26 A HA -0.311 4.009 4.320 0.000 0.000 0.222 26 A C 1.912 178.876 177.584 -1.033 0.000 1.167 26 A CA 2.078 53.547 52.037 -0.947 0.000 0.649 26 A CB -1.063 17.725 19.000 -0.353 0.000 0.809 26 A HN 0.700 nan 8.150 nan 0.000 0.457 27 N N 0.915 119.246 118.700 -0.615 0.000 2.004 27 N HA -0.208 4.532 4.740 0.000 0.000 0.196 27 N C 1.724 177.015 175.510 -0.366 0.000 1.064 27 N CA 2.085 54.937 53.050 -0.332 0.000 0.855 27 N CB -0.549 37.887 38.487 -0.085 0.000 1.056 27 N HN 0.508 nan 8.380 nan 0.000 0.423 28 N N 0.098 118.641 118.700 -0.262 0.000 2.106 28 N HA -0.122 4.618 4.740 0.000 0.000 0.188 28 N C 1.782 177.286 175.510 -0.010 0.000 1.029 28 N CA 1.550 54.592 53.050 -0.014 0.000 0.848 28 N CB -0.455 38.158 38.487 0.211 0.000 1.007 28 N HN 0.355 nan 8.380 nan 0.000 0.423 29 F N 0.041 119.975 119.950 -0.027 0.000 2.407 29 F HA 0.226 4.753 4.527 0.000 0.000 0.299 29 F C 2.168 177.929 175.800 -0.065 0.000 1.097 29 F CA 0.228 58.207 58.000 -0.035 0.000 1.422 29 F CB -0.792 38.187 39.000 -0.034 0.000 1.067 29 F HN -0.056 nan 8.300 nan 0.000 0.539 30 L N -1.732 119.249 121.223 -0.403 0.000 2.221 30 L HA 0.084 4.424 4.340 0.000 0.000 0.202 30 L C 1.740 178.479 176.870 -0.218 0.000 1.074 30 L CA 0.642 55.225 54.840 -0.429 0.000 0.795 30 L CB -0.336 41.184 42.059 -0.898 0.000 0.960 30 L HN 0.037 nan 8.230 nan 0.000 0.458 31 F N -0.755 119.133 119.950 -0.102 0.000 2.637 31 F HA 0.165 4.692 4.527 0.000 0.000 0.284 31 F C 2.224 177.999 175.800 -0.043 0.000 1.105 31 F CA -0.340 57.619 58.000 -0.068 0.000 1.356 31 F CB -0.475 38.475 39.000 -0.084 0.000 1.096 31 F HN -0.231 nan 8.300 nan 0.000 0.616 32 K N 1.018 121.493 120.400 0.125 0.000 2.059 32 K HA -0.244 4.076 4.320 0.000 0.000 0.212 32 K C 1.851 178.501 176.600 0.084 0.000 1.050 32 K CA 1.584 57.921 56.287 0.083 0.000 0.927 32 K CB -0.800 31.739 32.500 0.064 0.000 0.714 32 K HN 0.434 nan 8.250 nan 0.000 0.447 33 Q N -0.759 119.094 119.800 0.088 0.000 2.135 33 Q HA -0.076 4.264 4.340 0.000 0.000 0.204 33 Q C 0.402 176.458 176.000 0.094 0.000 0.981 33 Q CA 1.066 56.920 55.803 0.085 0.000 0.856 33 Q CB -0.002 28.784 28.738 0.081 0.000 0.902 33 Q HN 0.539 nan 8.270 nan 0.000 0.425 34 G N 0.246 109.131 108.800 0.143 0.000 2.780 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.364 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.364 34 G C -0.433 174.549 174.900 0.136 0.000 1.045 34 G CA -0.462 44.704 45.100 0.111 0.000 1.202 34 G HN 0.195 nan 8.290 nan 0.000 0.534 35 L N -0.027 121.336 121.223 0.232 0.000 2.679 35 L HA 0.585 4.925 4.340 0.000 0.000 0.314 35 L C 0.516 177.501 176.870 0.193 0.000 1.303 35 L CA 0.135 55.122 54.840 0.245 0.000 0.677 35 L CB -0.407 41.830 42.059 0.297 0.000 1.040 35 L HN 2.318 nan 8.230 nan 0.000 0.531 36 A N -0.533 122.058 122.820 -0.382 0.000 5.692 36 A HA 0.407 4.727 4.320 0.000 0.000 0.254 36 A C -1.567 175.030 177.584 -1.646 0.000 2.453 36 A CA -0.121 51.387 52.037 -0.882 0.000 0.662 36 A CB -0.666 17.991 19.000 -0.573 0.000 1.176 36 A HN 0.128 nan 8.150 nan 0.000 0.339 37 I N -1.038 118.663 120.570 -1.450 0.000 3.437 37 I HA 0.490 4.660 4.170 0.000 0.000 0.319 37 I C -0.357 175.530 176.117 -0.384 0.000 1.259 37 I CA -0.283 60.425 61.300 -0.986 0.000 0.927 37 I CB 1.220 38.930 38.000 -0.484 0.000 1.322 37 I HN 0.805 nan 8.210 nan 0.000 0.473 38 E N 0.387 120.506 120.200 -0.136 0.000 2.248 38 E HA 0.604 4.954 4.350 0.000 0.000 0.272 38 E C 0.648 177.228 176.600 -0.034 0.000 1.008 38 E CA 0.040 56.440 56.400 0.000 0.000 0.856 38 E CB 1.303 31.027 29.700 0.041 0.000 1.120 38 E HN 0.677 nan 8.360 nan 0.000 0.397 39 A N 2.513 125.337 122.820 0.006 0.000 1.670 39 A HA -0.361 3.959 4.320 0.000 0.000 0.312 39 A C 0.996 178.565 177.584 -0.025 0.000 3.495 39 A CA 2.464 54.502 52.037 0.003 0.000 0.917 39 A CB -2.103 16.905 19.000 0.014 0.000 0.783 39 A HN 0.811 nan 8.150 nan 0.000 0.530 40 T N 0.344 114.881 114.554 -0.027 0.000 1.821 40 T HA -0.072 4.278 4.350 0.000 0.000 0.600 40 T C -1.104 173.577 174.700 -0.032 0.000 0.922 40 T CA 0.611 62.690 62.100 -0.035 0.000 3.215 40 T CB -0.787 68.047 68.868 -0.056 0.000 1.808 40 T HN 0.539 nan 8.240 nan 0.000 0.359 41 P HA -0.339 nan 4.420 nan 0.000 0.222 41 P C 1.659 178.947 177.300 -0.021 0.000 1.159 41 P CA 2.099 65.191 63.100 -0.014 0.000 0.920 41 P CB -0.161 31.533 31.700 -0.011 0.000 0.793 42 A N -0.363 122.441 122.820 -0.027 0.000 1.906 42 A HA -0.380 3.940 4.320 0.000 0.000 0.222 42 A C 2.046 179.606 177.584 -0.040 0.000 1.282 42 A CA 3.004 55.021 52.037 -0.033 0.000 0.675 42 A CB -1.888 17.088 19.000 -0.040 0.000 0.838 42 A HN 0.389 nan 8.150 nan 0.000 0.469 43 N N -0.085 118.582 118.700 -0.056 0.000 2.081 43 N HA -0.019 4.721 4.740 0.000 0.000 0.191 43 N C 1.559 177.042 175.510 -0.044 0.000 1.053 43 N CA 1.193 54.200 53.050 -0.072 0.000 0.846 43 N CB -0.439 37.977 38.487 -0.119 0.000 1.032 43 N HN 0.391 nan 8.380 nan 0.000 0.431 44 L N 1.053 122.259 121.223 -0.029 0.000 2.525 44 L HA -0.258 4.082 4.340 0.000 0.000 0.223 44 L C 2.060 178.933 176.870 0.005 0.000 1.128 44 L CA 1.307 56.150 54.840 0.005 0.000 0.790 44 L CB -0.422 41.645 42.059 0.012 0.000 0.902 44 L HN 0.285 nan 8.230 nan 0.000 0.445 45 K N -1.068 119.326 120.400 -0.010 0.000 2.244 45 K HA 0.100 4.420 4.320 0.000 0.000 0.200 45 K C 2.290 178.882 176.600 -0.013 0.000 1.052 45 K CA 0.711 56.994 56.287 -0.008 0.000 0.980 45 K CB 0.035 32.527 32.500 -0.012 0.000 0.838 45 K HN 0.231 nan 8.250 nan 0.000 0.481 46 A N 2.100 124.902 122.820 -0.030 0.000 1.892 46 A HA -0.204 4.116 4.320 0.000 0.000 0.218 46 A C 2.166 179.734 177.584 -0.027 0.000 1.188 46 A CA 1.890 53.903 52.037 -0.041 0.000 0.631 46 A CB -0.748 18.208 19.000 -0.073 0.000 0.822 46 A HN 0.269 nan 8.150 nan 0.000 0.447 47 L N -1.526 119.686 121.223 -0.018 0.000 2.046 47 L HA -0.035 4.305 4.340 0.000 0.000 0.208 47 L C 2.003 178.897 176.870 0.040 0.000 1.077 47 L CA 2.575 57.431 54.840 0.027 0.000 0.747 47 L CB -1.369 40.747 42.059 0.094 0.000 0.896 47 L HN 0.279 nan 8.230 nan 0.000 0.432 48 E N 0.326 120.545 120.200 0.031 0.000 2.274 48 E HA 0.033 4.383 4.350 0.000 0.000 0.194 48 E C 2.178 178.788 176.600 0.016 0.000 0.996 48 E CA 1.093 57.509 56.400 0.027 0.000 0.840 48 E CB -0.224 29.490 29.700 0.023 0.000 0.772 48 E HN 0.568 nan 8.360 nan 0.000 0.491 49 A N 0.254 123.079 122.820 0.008 0.000 1.930 49 A HA -0.179 4.141 4.320 0.000 0.000 0.217 49 A C 2.120 179.707 177.584 0.005 0.000 1.175 49 A CA 1.647 53.686 52.037 0.003 0.000 0.627 49 A CB -0.398 18.599 19.000 -0.005 0.000 0.815 49 A HN 0.349 nan 8.150 nan 0.000 0.443 50 Q N -0.886 118.918 119.800 0.006 0.000 2.384 50 Q HA 0.109 4.449 4.340 0.000 0.000 0.207 50 Q C 1.499 177.510 176.000 0.018 0.000 0.904 50 Q CA 0.385 56.193 55.803 0.008 0.000 0.933 50 Q CB 0.071 28.811 28.738 0.003 0.000 1.077 50 Q HN 0.597 nan 8.270 nan 0.000 0.522 51 K N -0.097 120.318 120.400 0.025 0.000 2.296 51 K HA -0.075 4.245 4.320 0.000 0.000 0.200 51 K C 1.791 178.403 176.600 0.021 0.000 1.048 51 K CA 1.065 57.369 56.287 0.029 0.000 0.966 51 K CB 0.262 32.784 32.500 0.037 0.000 0.754 51 K HN 0.337 nan 8.250 nan 0.000 0.466 52 Q N 0.283 120.093 119.800 0.016 0.000 2.163 52 Q HA -0.034 4.306 4.340 0.000 0.000 0.198 52 Q C 1.672 177.678 176.000 0.011 0.000 0.954 52 Q CA 0.633 56.443 55.803 0.012 0.000 0.851 52 Q CB 0.178 28.922 28.738 0.010 0.000 0.928 52 Q HN 0.031 nan 8.270 nan 0.000 0.459 53 K N 1.207 121.613 120.400 0.010 0.000 2.002 53 K HA -0.132 4.188 4.320 0.000 0.000 0.209 53 K C 1.850 178.457 176.600 0.012 0.000 1.048 53 K CA 1.084 57.376 56.287 0.008 0.000 0.930 53 K CB -0.323 32.181 32.500 0.006 0.000 0.714 53 K HN 0.191 nan 8.250 nan 0.000 0.438 54 E N 1.495 121.704 120.200 0.015 0.000 2.171 54 E HA -0.203 4.147 4.350 0.000 0.000 0.197 54 E C 1.991 178.602 176.600 0.019 0.000 0.997 54 E CA 1.153 57.564 56.400 0.018 0.000 0.810 54 E CB -0.119 29.593 29.700 0.021 0.000 0.738 54 E HN 0.495 nan 8.360 nan 0.000 0.467 55 Q N -0.260 119.550 119.800 0.016 0.000 2.297 55 Q HA -0.003 4.337 4.340 0.000 0.000 0.204 55 Q C 2.141 178.150 176.000 0.014 0.000 0.962 55 Q CA 0.564 56.376 55.803 0.016 0.000 0.879 55 Q CB 0.024 28.770 28.738 0.013 0.000 0.947 55 Q HN 0.136 nan 8.270 nan 0.000 0.462 56 R N 0.208 120.715 120.500 0.012 0.000 2.127 56 R HA -0.036 4.304 4.340 0.000 0.000 0.217 56 R C 1.743 178.049 176.300 0.010 0.000 1.074 56 R CA 0.725 56.830 56.100 0.009 0.000 0.991 56 R CB 0.220 30.523 30.300 0.006 0.000 0.895 56 R HN 0.138 nan 8.270 nan 0.000 0.450 57 Q N -0.350 119.459 119.800 0.015 0.000 2.436 57 Q HA 0.043 4.383 4.340 0.000 0.000 0.209 57 Q C 1.369 177.388 176.000 0.032 0.000 0.965 57 Q CA 1.175 56.989 55.803 0.020 0.000 0.910 57 Q CB 0.337 29.087 28.738 0.021 0.000 0.980 57 Q HN 0.304 nan 8.270 nan 0.000 0.491 58 A N -0.443 122.398 122.820 0.035 0.000 1.909 58 A HA 0.319 4.639 4.320 0.000 0.000 0.210 58 A C 2.076 179.690 177.584 0.049 0.000 1.273 58 A CA 0.744 52.815 52.037 0.056 0.000 0.654 58 A CB -0.875 18.155 19.000 0.050 0.000 0.945 58 A HN 0.301 nan 8.150 nan 0.000 0.471 59 A N 0.103 122.940 122.820 0.028 0.000 1.933 59 A HA -0.180 4.140 4.320 0.000 0.000 0.218 59 A C 1.970 179.549 177.584 -0.008 0.000 1.175 59 A CA 1.902 53.947 52.037 0.014 0.000 0.628 59 A CB -0.574 18.432 19.000 0.010 0.000 0.814 59 A HN 0.688 nan 8.150 nan 0.000 0.444 60 E N -0.151 120.043 120.200 -0.009 0.000 1.997 60 E HA -0.272 4.078 4.350 0.000 0.000 0.201 60 E C 1.731 178.297 176.600 -0.057 0.000 1.011 60 E CA 1.586 57.972 56.400 -0.024 0.000 0.847 60 E CB -0.276 29.416 29.700 -0.013 0.000 0.787 60 E HN 0.450 nan 8.360 nan 0.000 0.472 61 E N 0.309 120.479 120.200 -0.049 0.000 2.401 61 E HA -0.186 4.164 4.350 0.000 0.000 0.204 61 E C 1.836 178.244 176.600 -0.321 0.000 1.036 61 E CA 0.717 57.050 56.400 -0.113 0.000 0.856 61 E CB -0.162 29.545 29.700 0.012 0.000 0.770 61 E HN 0.376 nan 8.360 nan 0.000 0.527 62 L N -1.189 119.933 121.223 -0.169 0.000 2.131 62 L HA -0.005 4.335 4.340 0.000 0.000 0.206 62 L C 2.120 178.897 176.870 -0.155 0.000 1.087 62 L CA 0.960 55.699 54.840 -0.168 0.000 0.767 62 L CB -0.284 41.764 42.059 -0.017 0.000 0.917 62 L HN 0.124 nan 8.230 nan 0.000 0.441 63 A N -0.683 122.074 122.820 -0.104 0.000 2.169 63 A HA -0.069 4.251 4.320 0.000 0.000 0.212 63 A C 1.811 179.341 177.584 -0.089 0.000 1.153 63 A CA 0.781 52.773 52.037 -0.075 0.000 0.756 63 A CB -0.467 18.506 19.000 -0.045 0.000 0.813 63 A HN 0.451 nan 8.150 nan 0.000 0.471 64 N N -0.534 118.086 118.700 -0.133 0.000 2.405 64 N HA 0.101 4.841 4.740 0.000 0.000 0.175 64 N C 1.188 176.608 175.510 -0.150 0.000 1.051 64 N CA 0.659 53.637 53.050 -0.119 0.000 0.899 64 N CB 0.171 38.597 38.487 -0.103 0.000 1.000 64 N HN 0.429 nan 8.380 nan 0.000 0.451 65 A N 0.362 123.027 122.820 -0.259 0.000 2.423 65 A HA 0.201 4.521 4.320 0.000 0.000 0.246 65 A C 1.301 178.822 177.584 -0.106 0.000 1.278 65 A CA 0.014 51.921 52.037 -0.217 0.000 0.903 65 A CB 0.241 18.968 19.000 -0.455 0.000 0.997 65 A HN 0.060 nan 8.150 nan 0.000 0.510 66 K N -0.717 119.628 120.400 -0.090 0.000 2.450 66 K HA 0.123 4.443 4.320 0.000 0.000 0.206 66 K C 1.104 177.686 176.600 -0.030 0.000 1.148 66 K CA -0.057 56.203 56.287 -0.044 0.000 1.014 66 K CB 0.430 32.906 32.500 -0.040 0.000 0.966 66 K HN 0.057 nan 8.250 nan 0.000 0.566 67 K N 1.315 121.693 120.400 -0.036 0.000 2.029 67 K HA 0.097 4.417 4.320 0.000 0.000 0.205 67 K C 1.980 178.571 176.600 -0.015 0.000 1.042 67 K CA 0.765 57.038 56.287 -0.023 0.000 0.949 67 K CB -0.496 31.990 32.500 -0.024 0.000 0.740 67 K HN 0.036 nan 8.250 nan 0.000 0.442 68 L N 1.901 123.114 121.223 -0.018 0.000 2.127 68 L HA -0.201 4.139 4.340 0.000 0.000 0.211 68 L C 2.668 179.534 176.870 -0.007 0.000 1.089 68 L CA 1.291 56.124 54.840 -0.010 0.000 0.757 68 L CB -0.479 41.574 42.059 -0.011 0.000 0.899 68 L HN 0.340 nan 8.230 nan 0.000 0.434 69 K N 0.976 121.370 120.400 -0.010 0.000 1.981 69 K HA -0.313 4.007 4.320 0.000 0.000 0.228 69 K C 1.975 178.576 176.600 0.000 0.000 1.050 69 K CA 2.612 58.897 56.287 -0.002 0.000 1.001 69 K CB -0.178 32.320 32.500 -0.003 0.000 0.738 69 K HN 0.334 nan 8.250 nan 0.000 0.447 70 E N 0.788 120.989 120.200 0.000 0.000 2.047 70 E HA -0.215 4.135 4.350 0.000 0.000 0.191 70 E C 2.001 178.604 176.600 0.006 0.000 0.987 70 E CA 1.940 58.342 56.400 0.004 0.000 0.799 70 E CB -0.649 29.053 29.700 0.003 0.000 0.752 70 E HN 0.561 nan 8.360 nan 0.000 0.449 71 Q N 0.242 120.044 119.800 0.005 0.000 2.248 71 Q HA -0.096 4.244 4.340 0.000 0.000 0.208 71 Q C 2.267 178.272 176.000 0.008 0.000 0.984 71 Q CA 1.766 57.574 55.803 0.009 0.000 0.875 71 Q CB -0.317 28.427 28.738 0.009 0.000 0.910 71 Q HN 0.414 nan 8.270 nan 0.000 0.433 72 L N -0.424 120.799 121.223 0.001 0.000 2.253 72 L HA 0.006 4.346 4.340 0.000 0.000 0.205 72 L C 1.406 178.270 176.870 -0.009 0.000 1.078 72 L CA 0.595 55.429 54.840 -0.010 0.000 0.805 72 L CB -0.169 41.882 42.059 -0.014 0.000 0.963 72 L HN 0.071 nan 8.230 nan 0.000 0.459 73 E N 0.437 120.637 120.200 0.000 0.000 2.494 73 E HA -0.036 4.314 4.350 0.000 0.000 0.193 73 E C 1.423 178.031 176.600 0.013 0.000 1.074 73 E CA 0.173 56.576 56.400 0.005 0.000 0.867 73 E CB 0.266 29.971 29.700 0.008 0.000 0.924 73 E HN 0.387 nan 8.360 nan 0.000 0.502 74 K N -0.221 120.188 120.400 0.015 0.000 2.286 74 K HA 0.122 4.442 4.320 0.000 0.000 0.203 74 K C 0.748 177.370 176.600 0.036 0.000 1.078 74 K CA -0.183 56.119 56.287 0.025 0.000 0.957 74 K CB 0.518 33.032 32.500 0.023 0.000 1.018 74 K HN 0.025 nan 8.250 nan 0.000 0.484 75 L N 1.785 123.028 121.223 0.033 0.000 2.490 75 L HA 0.140 4.480 4.340 0.000 0.000 0.245 75 L C 0.887 177.785 176.870 0.047 0.000 1.185 75 L CA 0.678 55.550 54.840 0.053 0.000 0.813 75 L CB 1.077 43.176 42.059 0.066 0.000 1.233 75 L HN 0.321 nan 8.230 nan 0.000 0.489 76 T N -1.251 113.359 114.554 0.092 0.000 2.793 76 T HA 0.438 4.788 4.350 0.000 0.000 0.299 76 T C -0.152 174.504 174.700 -0.072 0.000 1.038 76 T CA -0.576 61.606 62.100 0.137 0.000 0.948 76 T CB 0.969 70.079 68.868 0.403 0.000 1.231 76 T HN 0.306 nan 8.240 nan 0.000 0.538 77 V N 1.770 121.575 119.914 -0.180 0.000 2.658 77 V HA 0.347 4.467 4.120 0.000 0.000 0.259 77 V C 0.046 175.641 176.094 -0.832 0.000 0.933 77 V CA -0.724 61.329 62.300 -0.412 0.000 0.871 77 V CB 0.836 32.496 31.823 -0.271 0.000 1.062 77 V HN 1.281 nan 8.190 nan 0.000 0.479 78 T N 1.657 115.784 114.554 -0.710 0.000 2.767 78 T HA 0.836 5.186 4.350 0.000 0.000 0.288 78 T C -0.622 173.945 174.700 -0.223 0.000 0.963 78 T CA -0.479 61.200 62.100 -0.703 0.000 1.019 78 T CB 1.464 70.350 68.868 0.030 0.000 0.923 78 T HN 0.279 nan 8.240 nan 0.000 0.468 79 I N 3.148 123.605 120.570 -0.188 0.000 2.700 79 I HA 0.332 4.502 4.170 0.000 0.000 0.272 79 I C -2.952 173.136 176.117 -0.048 0.000 1.293 79 I CA -2.221 59.030 61.300 -0.081 0.000 0.989 79 I CB 1.422 39.372 38.000 -0.083 0.000 1.301 79 I HN 0.351 nan 8.210 nan 0.000 0.525 80 P HA 0.461 nan 4.420 nan 0.000 0.266 80 P C 0.300 177.605 177.300 0.009 0.000 1.586 80 P CA 0.024 63.126 63.100 0.004 0.000 1.088 80 P CB 0.946 32.660 31.700 0.023 0.000 1.584 81 A N 4.289 127.112 122.820 0.005 0.000 2.768 81 A HA 0.411 4.731 4.320 0.000 0.000 0.239 81 A C 0.538 178.143 177.584 0.036 0.000 1.794 81 A CA -0.039 52.011 52.037 0.021 0.000 0.853 81 A CB 0.294 19.307 19.000 0.021 0.000 1.725 81 A HN 0.271 nan 8.150 nan 0.000 0.648 82 K N -2.044 118.396 120.400 0.067 0.000 2.267 82 K HA 0.708 5.028 4.320 0.000 0.000 0.236 82 K C -0.345 176.281 176.600 0.043 0.000 1.030 82 K CA 0.138 56.487 56.287 0.104 0.000 0.930 82 K CB 1.797 34.417 32.500 0.200 0.000 1.182 82 K HN 1.045 nan 8.250 nan 0.000 0.474 83 A N -0.907 121.916 122.820 0.005 0.000 2.396 83 A HA 0.441 4.761 4.320 0.000 0.000 0.291 83 A C -0.106 177.290 177.584 -0.314 0.000 1.021 83 A CA -0.076 51.731 52.037 -0.384 0.000 0.563 83 A CB -0.197 18.648 19.000 -0.258 0.000 1.507 83 A HN 0.700 nan 8.150 nan 0.000 0.646 84 G N -1.512 107.061 108.800 -0.379 0.000 2.710 84 G HA2 0.497 4.457 3.960 0.000 0.000 0.215 84 G HA3 0.497 4.457 3.960 0.000 0.000 0.215 84 G C 0.264 175.116 174.900 -0.080 0.000 1.345 84 G CA 1.058 46.064 45.100 -0.156 0.000 0.812 84 G HN 0.743 nan 8.290 nan 0.000 0.606 85 E N -0.809 119.334 120.200 -0.094 0.000 3.068 85 E HA 0.325 4.675 4.350 0.000 0.000 0.156 85 E C 0.061 176.630 176.600 -0.052 0.000 0.914 85 E CA -0.052 56.317 56.400 -0.050 0.000 1.393 85 E CB 1.399 31.084 29.700 -0.025 0.000 1.016 85 E HN 0.452 nan 8.360 nan 0.000 0.434 89 L N 0.676 121.772 121.223 -0.212 0.000 2.456 89 L HA 0.063 4.403 4.340 0.000 0.000 0.266 89 L C 1.080 177.764 176.870 -0.310 0.000 1.258 89 L CA 0.678 55.377 54.840 -0.235 0.000 0.823 89 L CB 0.067 42.077 42.059 -0.082 0.000 1.100 89 L HN 0.574 nan 8.230 nan 0.000 0.531 90 F N -0.633 119.317 119.950 0.001 0.000 2.582 90 F HA 0.172 4.699 4.527 0.000 0.000 0.290 90 F C 1.549 177.348 175.800 -0.000 0.000 1.115 90 F CA 0.230 58.230 58.000 0.001 0.000 1.445 90 F CB 0.232 39.232 39.000 0.001 0.000 1.126 90 F HN 0.481 nan 8.300 nan 0.000 0.574 91 G N 0.447 109.339 108.800 0.154 0.000 4.487 91 G HA2 0.389 4.349 3.960 0.000 0.000 0.339 91 G HA3 0.389 4.349 3.960 0.000 0.000 0.339 91 G C 0.162 175.086 174.900 0.040 0.000 1.482 91 G CA 0.054 45.205 45.100 0.085 0.000 1.069 91 G HN 0.189 nan 8.290 nan 0.000 0.515 92 S N 0.622 116.335 115.700 0.021 0.000 4.228 92 S HA -0.287 4.183 4.470 0.000 0.000 0.448 92 S C 0.612 175.209 174.600 -0.004 0.000 1.527 92 S CA 1.366 59.566 58.200 -0.001 0.000 2.784 92 S CB -0.660 62.541 63.200 0.001 0.000 1.734 92 S HN 1.852 nan 8.310 nan 0.000 0.489 93 I N -3.153 117.412 120.570 -0.009 0.000 2.622 93 I HA 0.566 4.736 4.170 0.000 0.000 0.283 93 I C -0.635 175.474 176.117 -0.013 0.000 1.202 93 I CA -0.444 60.847 61.300 -0.013 0.000 1.075 93 I CB 1.875 39.860 38.000 -0.024 0.000 1.274 93 I HN 0.715 nan 8.210 nan 0.000 0.450 94 T N 2.929 117.478 114.554 -0.010 0.000 2.907 94 T HA 0.219 4.569 4.350 0.000 0.000 0.284 94 T C 1.060 175.752 174.700 -0.014 0.000 1.004 94 T CA 0.343 62.437 62.100 -0.009 0.000 1.063 94 T CB 1.823 70.689 68.868 -0.004 0.000 0.992 94 T HN 0.777 nan 8.240 nan 0.000 0.483 95 S N 3.022 118.714 115.700 -0.014 0.000 2.528 95 S HA -0.089 4.381 4.470 0.000 0.000 0.244 95 S C 1.797 176.390 174.600 -0.012 0.000 0.982 95 S CA 1.586 59.776 58.200 -0.016 0.000 0.953 95 S CB -0.431 62.761 63.200 -0.014 0.000 0.754 95 S HN 0.756 nan 8.310 nan 0.000 0.529 96 K N 0.739 121.134 120.400 -0.009 0.000 1.973 96 K HA -0.120 4.200 4.320 0.000 0.000 0.210 96 K C 2.083 178.679 176.600 -0.006 0.000 1.045 96 K CA 1.673 57.957 56.287 -0.005 0.000 0.937 96 K CB -0.433 32.066 32.500 -0.002 0.000 0.721 96 K HN 0.450 nan 8.250 nan 0.000 0.438 97 Q N 0.827 120.623 119.800 -0.007 0.000 2.449 97 Q HA -0.138 4.202 4.340 0.000 0.000 0.214 97 Q C 1.815 177.807 176.000 -0.014 0.000 0.986 97 Q CA 0.887 56.686 55.803 -0.008 0.000 0.893 97 Q CB -0.290 28.443 28.738 -0.008 0.000 0.940 97 Q HN 0.413 nan 8.270 nan 0.000 0.477 98 I N 0.713 121.272 120.570 -0.018 0.000 2.222 98 I HA -0.363 3.808 4.170 0.000 0.000 0.178 98 I C 2.199 178.305 176.117 -0.017 0.000 1.004 98 I CA 0.757 62.043 61.300 -0.024 0.000 1.334 98 I CB -0.789 37.197 38.000 -0.023 0.000 1.097 98 I HN 0.288 nan 8.210 nan 0.000 0.406 99 A N 0.461 123.273 122.820 -0.013 0.000 2.428 99 A HA -0.421 3.899 4.320 0.000 0.000 0.232 99 A C 1.825 179.409 177.584 0.000 0.000 1.624 99 A CA 3.023 55.056 52.037 -0.006 0.000 0.985 99 A CB -1.576 17.423 19.000 -0.002 0.000 0.733 99 A HN 0.703 nan 8.150 nan 0.000 0.525 100 E N -1.637 118.564 120.200 0.002 0.000 2.786 100 E HA -0.359 3.991 4.350 0.000 0.000 0.237 100 E C 1.971 178.577 176.600 0.010 0.000 0.950 100 E CA 1.966 58.369 56.400 0.005 0.000 1.380 100 E CB -0.956 28.745 29.700 0.003 0.000 1.351 100 E HN 0.578 nan 8.360 nan 0.000 0.484 101 S N 0.290 115.996 115.700 0.010 0.000 2.172 101 S HA -0.138 4.332 4.470 0.000 0.000 0.183 101 S C 1.805 176.433 174.600 0.046 0.000 1.393 101 S CA 0.766 58.981 58.200 0.025 0.000 2.441 101 S CB -0.543 62.668 63.200 0.019 0.000 0.372 101 S HN 0.435 nan 8.310 nan 0.000 0.349 102 L N 1.238 122.501 121.223 0.066 0.000 2.443 102 L HA -0.361 3.979 4.340 0.000 0.000 0.228 102 L C 1.605 178.534 176.870 0.099 0.000 1.137 102 L CA 2.243 57.142 54.840 0.098 0.000 0.859 102 L CB -2.010 40.028 42.059 -0.036 0.000 0.949 102 L HN 0.480 nan 8.230 nan 0.000 0.449 103 Q N -0.152 119.675 119.800 0.045 0.000 0.806 103 Q HA -0.116 4.224 4.340 0.000 0.000 0.842 103 Q C 2.131 178.155 176.000 0.038 0.000 0.883 103 Q CA 1.446 57.270 55.803 0.036 0.000 0.881 103 Q CB -0.680 28.069 28.738 0.018 0.000 0.933 103 Q HN 0.675 nan 8.270 nan 0.000 0.215 104 A N 0.654 123.488 122.820 0.023 0.000 2.030 104 A HA -0.405 3.915 4.320 0.000 0.000 0.266 104 A C 1.787 179.380 177.584 0.016 0.000 2.529 104 A CA 2.751 54.797 52.037 0.015 0.000 0.955 104 A CB -1.605 17.402 19.000 0.011 0.000 0.765 104 A HN 0.639 nan 8.150 nan 0.000 0.502 105 Q N -2.311 117.500 119.800 0.018 0.000 0.806 105 Q HA -0.192 4.148 4.340 0.000 0.000 0.842 105 Q C 1.764 177.771 176.000 0.012 0.000 0.883 105 Q CA 1.629 57.430 55.803 -0.003 0.000 0.881 105 Q CB -0.429 28.308 28.738 -0.003 0.000 0.933 105 Q HN 0.796 nan 8.270 nan 0.000 0.215 106 H N -0.954 118.110 119.070 -0.010 0.000 2.456 106 H HA -0.281 4.276 4.556 0.000 0.000 0.288 106 H C 1.174 176.499 175.328 -0.005 0.000 1.130 106 H CA 1.774 57.818 56.048 -0.007 0.000 1.173 106 H CB -0.277 29.477 29.762 -0.012 0.000 1.350 106 H HN 0.632 nan 8.280 nan 0.000 0.498 107 G N -0.943 107.917 108.800 0.100 0.000 1.676 107 G HA2 -0.215 3.745 3.960 0.000 0.000 0.199 107 G HA3 -0.215 3.745 3.960 0.000 0.000 0.199 107 G C -0.298 174.627 174.900 0.041 0.000 1.990 107 G CA -0.210 44.922 45.100 0.053 0.000 1.393 107 G HN 0.368 nan 8.290 nan 0.000 0.449 108 L N 3.395 124.641 121.223 0.039 0.000 2.499 108 L HA 0.374 4.714 4.340 0.000 0.000 0.273 108 L C 1.176 178.056 176.870 0.016 0.000 1.195 108 L CA -0.678 54.175 54.840 0.022 0.000 0.882 108 L CB 0.402 42.471 42.059 0.017 0.000 1.133 108 L HN 0.569 nan 8.230 nan 0.000 0.483 109 K N 6.001 126.408 120.400 0.012 0.000 2.489 109 K HA 0.191 4.511 4.320 0.000 0.000 0.278 109 K C -1.091 175.513 176.600 0.007 0.000 1.000 109 K CA -0.094 56.199 56.287 0.009 0.000 1.012 109 K CB 1.220 33.724 32.500 0.008 0.000 0.903 109 K HN 0.687 nan 8.250 nan 0.000 0.485 110 L N 1.427 122.653 121.223 0.005 0.000 2.506 110 L HA 0.210 4.550 4.340 0.000 0.000 0.257 110 L C -0.358 176.514 176.870 0.004 0.000 0.964 110 L CA -0.838 54.004 54.840 0.004 0.000 0.836 110 L CB 2.243 44.302 42.059 -0.000 0.000 1.384 110 L HN 0.728 nan 8.230 nan 0.000 0.410 111 D N 1.424 121.828 120.400 0.007 0.000 2.126 111 D HA 0.062 4.702 4.640 0.000 0.000 0.240 111 D C 0.233 176.534 176.300 0.001 0.000 1.316 111 D CA 0.607 54.611 54.000 0.006 0.000 0.945 111 D CB 0.592 41.398 40.800 0.010 0.000 1.301 111 D HN 0.536 nan 8.370 nan 0.000 0.537 112 K N -0.374 120.027 120.400 0.001 0.000 2.618 112 K HA 0.143 4.463 4.320 0.000 0.000 0.205 112 K C 0.918 177.517 176.600 -0.002 0.000 1.445 112 K CA -0.129 56.157 56.287 -0.002 0.000 1.034 112 K CB 0.258 32.756 32.500 -0.002 0.000 1.209 112 K HN 0.170 nan 8.250 nan 0.000 0.627 113 R N 1.309 121.809 120.500 0.000 0.000 2.254 113 R HA 0.196 4.536 4.340 0.000 0.000 0.195 113 R C 1.038 177.338 176.300 -0.001 0.000 0.957 113 R CA 0.098 56.198 56.100 -0.001 0.000 1.024 113 R CB 0.106 30.406 30.300 0.001 0.000 0.952 113 R HN 0.088 nan 8.270 nan 0.000 0.484 114 K N 1.549 121.949 120.400 -0.000 0.000 2.353 114 K HA 0.079 4.399 4.320 0.000 0.000 0.191 114 K C 1.077 177.675 176.600 -0.003 0.000 1.102 114 K CA -0.252 56.035 56.287 -0.000 0.000 1.131 114 K CB -0.609 31.893 32.500 0.004 0.000 1.566 114 K HN -0.056 nan 8.250 nan 0.000 0.490 115 I N 2.367 122.935 120.570 -0.004 0.000 2.749 115 I HA -0.272 3.898 4.170 0.000 0.000 0.127 115 I C -0.215 175.899 176.117 -0.006 0.000 0.884 115 I CA 0.650 61.946 61.300 -0.007 0.000 2.784 115 I CB -0.631 37.361 38.000 -0.012 0.000 0.569 115 I HN 0.362 nan 8.210 nan 0.000 0.352 116 E N 7.502 127.699 120.200 -0.005 0.000 1.865 116 E HA 0.375 4.725 4.350 0.000 0.000 0.269 116 E C -0.598 175.999 176.600 -0.005 0.000 1.177 116 E CA -0.164 56.233 56.400 -0.004 0.000 0.932 116 E CB 0.404 30.102 29.700 -0.003 0.000 1.066 116 E HN 0.346 nan 8.360 nan 0.000 0.405 117 L N 2.227 123.447 121.223 -0.005 0.000 2.298 117 L HA 0.320 4.660 4.340 0.000 0.000 0.284 117 L C 1.174 178.042 176.870 -0.004 0.000 1.013 117 L CA -0.457 54.379 54.840 -0.006 0.000 0.824 117 L CB 1.413 43.468 42.059 -0.007 0.000 1.221 117 L HN 0.563 nan 8.230 nan 0.000 0.418 118 A N 3.033 125.851 122.820 -0.003 0.000 1.865 118 A HA -0.126 4.194 4.320 0.000 0.000 0.217 118 A C 0.702 178.284 177.584 -0.002 0.000 1.191 118 A CA 2.036 54.071 52.037 -0.002 0.000 0.623 118 A CB -0.164 18.835 19.000 -0.002 0.000 0.826 118 A HN 0.848 nan 8.150 nan 0.000 0.444 119 D N -3.311 117.087 120.400 -0.003 0.000 3.236 119 D HA 0.441 5.081 4.640 0.000 0.000 0.325 119 D C -0.634 175.663 176.300 -0.005 0.000 1.352 119 D CA 0.142 54.140 54.000 -0.003 0.000 0.979 119 D CB 0.522 41.321 40.800 -0.002 0.000 1.410 119 D HN 0.375 nan 8.370 nan 0.000 0.588 120 A N 0.914 123.731 122.820 -0.004 0.000 2.666 120 A HA 0.484 4.804 4.320 0.000 0.000 0.312 120 A C 0.812 178.391 177.584 -0.008 0.000 1.471 120 A CA -0.477 51.556 52.037 -0.006 0.000 1.134 120 A CB -1.256 17.742 19.000 -0.002 0.000 1.129 120 A HN 0.402 nan 8.150 nan 0.000 0.539 121 I N 0.913 121.476 120.570 -0.011 0.000 1.986 121 I HA -0.165 4.005 4.170 0.000 0.000 0.152 121 I C 2.112 178.218 176.117 -0.018 0.000 1.459 121 I CA 1.613 62.904 61.300 -0.014 0.000 0.615 121 I CB -0.200 37.791 38.000 -0.016 0.000 1.899 121 I HN 0.885 nan 8.210 nan 0.000 1.154 122 R N -2.925 117.561 120.500 -0.025 0.000 1.507 122 R HA 0.001 4.341 4.340 0.000 0.000 0.044 122 R C 1.283 177.557 176.300 -0.042 0.000 0.803 122 R CA 0.627 56.706 56.100 -0.036 0.000 3.420 122 R CB -1.330 28.948 30.300 -0.037 0.000 0.729 122 R HN 0.545 nan 8.270 nan 0.000 0.578 123 A N 2.381 125.183 122.820 -0.029 0.000 2.309 123 A HA 0.061 4.381 4.320 0.000 0.000 0.210 123 A C 0.931 178.504 177.584 -0.019 0.000 1.216 123 A CA 1.279 53.302 52.037 -0.023 0.000 0.731 123 A CB -0.798 18.197 19.000 -0.007 0.000 0.762 123 A HN 0.419 nan 8.150 nan 0.000 0.497 124 L N -4.134 117.072 121.223 -0.029 0.000 0.631 124 L HA -0.010 4.330 4.340 0.000 0.000 0.356 124 L C 0.771 177.636 176.870 -0.009 0.000 1.053 124 L CA 1.708 56.532 54.840 -0.027 0.000 1.222 124 L CB -1.082 40.959 42.059 -0.031 0.000 0.053 124 L HN 2.302 nan 8.230 nan 0.000 0.105 125 G N 0.267 109.057 108.800 -0.017 0.000 2.564 125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 125 G C -0.421 174.453 174.900 -0.043 0.000 1.242 125 G CA 0.423 45.518 45.100 -0.008 0.000 0.951 125 G HN 1.529 nan 8.290 nan 0.000 0.564 126 Y N 2.009 122.348 120.300 0.065 0.000 2.531 126 Y HA 0.493 5.043 4.550 0.000 0.000 0.347 126 Y C 0.875 176.794 175.900 0.031 0.000 1.024 126 Y CA 1.070 59.207 58.100 0.063 0.000 1.306 126 Y CB 1.007 39.495 38.460 0.047 0.000 1.149 126 Y HN 0.516 nan 8.280 nan 0.000 0.527 127 T N 3.767 118.393 114.554 0.120 0.000 3.422 127 T HA 0.082 4.432 4.350 0.000 0.000 0.327 127 T C -0.734 173.993 174.700 0.045 0.000 0.840 127 T CA -1.301 60.842 62.100 0.072 0.000 1.126 127 T CB -0.186 68.703 68.868 0.035 0.000 1.008 127 T HN 0.597 nan 8.240 nan 0.000 0.485 128 N N 1.471 120.207 118.700 0.061 0.000 2.344 128 N HA 0.234 4.974 4.740 0.000 0.000 0.236 128 N C -0.537 174.982 175.510 0.016 0.000 1.279 128 N CA -0.297 52.777 53.050 0.040 0.000 0.882 128 N CB 0.543 39.059 38.487 0.049 0.000 1.110 128 N HN 0.286 nan 8.380 nan 0.000 0.436 129 V N 0.953 120.870 119.914 0.004 0.000 2.462 129 V HA 0.304 4.424 4.120 0.000 0.000 0.288 129 V C -2.366 173.726 176.094 -0.003 0.000 1.020 129 V CA -1.359 60.939 62.300 -0.004 0.000 0.857 129 V CB 1.682 33.496 31.823 -0.015 0.000 1.013 129 V HN 0.728 nan 8.190 nan 0.000 0.431 130 P HA 0.045 nan 4.420 nan 0.000 0.262 130 P C -0.151 177.148 177.300 -0.001 0.000 1.455 130 P CA 0.345 63.446 63.100 0.001 0.000 1.217 130 P CB 0.388 32.090 31.700 0.003 0.000 1.625 131 V N 5.273 125.186 119.914 -0.003 0.000 2.408 131 V HA 0.075 4.195 4.120 0.000 0.000 0.267 131 V C 1.051 177.147 176.094 0.003 0.000 1.047 131 V CA -0.352 61.946 62.300 -0.004 0.000 0.937 131 V CB 0.210 32.027 31.823 -0.010 0.000 0.999 131 V HN 0.330 nan 8.190 nan 0.000 0.472 132 K N 5.783 126.185 120.400 0.003 0.000 2.294 132 K HA 0.253 4.573 4.320 0.000 0.000 0.288 132 K C 0.337 176.947 176.600 0.016 0.000 1.072 132 K CA -0.047 56.244 56.287 0.006 0.000 0.960 132 K CB 0.431 32.930 32.500 -0.002 0.000 1.043 132 K HN 0.536 nan 8.250 nan 0.000 0.455 133 L N 0.879 122.122 121.223 0.033 0.000 2.121 133 L HA 0.062 4.402 4.340 0.000 0.000 0.200 133 L C 0.794 177.729 176.870 0.108 0.000 1.132 133 L CA 0.527 55.401 54.840 0.057 0.000 0.782 133 L CB -0.170 41.922 42.059 0.055 0.000 0.940 133 L HN 0.581 nan 8.230 nan 0.000 0.458 134 H N 0.086 119.155 119.070 -0.003 0.000 2.457 134 H HA 0.216 4.772 4.556 0.000 0.000 0.335 134 H C -1.883 173.444 175.328 -0.001 0.000 1.115 134 H CA -2.308 53.739 56.048 -0.001 0.000 1.219 134 H CB 1.626 31.388 29.762 -0.001 0.000 1.471 134 H HN -0.196 nan 8.280 nan 0.000 0.491 135 P HA -0.280 nan 4.420 nan 0.000 0.225 135 P C 0.066 177.266 177.300 -0.166 0.000 1.154 135 P CA 1.940 64.854 63.100 -0.311 0.000 0.885 135 P CB 0.467 31.904 31.700 -0.439 0.000 0.785 136 E N -2.062 118.058 120.200 -0.134 0.000 2.364 136 E HA 0.091 4.441 4.350 0.000 0.000 0.203 136 E C 0.490 177.099 176.600 0.014 0.000 0.888 136 E CA 0.067 56.446 56.400 -0.034 0.000 0.989 136 E CB -0.101 29.595 29.700 -0.006 0.000 0.985 136 E HN 0.160 nan 8.360 nan 0.000 0.499 137 V N -0.199 119.752 119.914 0.061 0.000 2.540 137 V HA 0.790 4.910 4.120 0.000 0.000 0.302 137 V C 0.069 176.212 176.094 0.081 0.000 1.035 137 V CA -0.238 62.105 62.300 0.071 0.000 0.873 137 V CB 1.465 33.339 31.823 0.085 0.000 0.992 137 V HN 0.233 nan 8.190 nan 0.000 0.428 138 T N 1.333 115.916 114.554 0.047 0.000 2.412 138 T HA 0.917 5.267 4.350 0.000 0.000 0.202 138 T C 0.284 175.001 174.700 0.028 0.000 0.848 138 T CA -0.337 61.787 62.100 0.040 0.000 1.196 138 T CB 1.295 70.176 68.868 0.022 0.000 2.323 138 T HN 2.201 nan 8.240 nan 0.000 0.482 139 A N 1.000 123.830 122.820 0.016 0.000 2.599 139 A HA 0.546 4.866 4.320 0.000 0.000 0.300 139 A C -0.279 177.307 177.584 0.003 0.000 1.151 139 A CA -0.636 51.406 52.037 0.009 0.000 0.883 139 A CB 0.208 19.211 19.000 0.004 0.000 1.480 139 A HN 0.586 nan 8.150 nan 0.000 0.401 140 T N 4.134 118.692 114.554 0.006 0.000 3.781 140 T HA 0.237 4.587 4.350 0.000 0.000 0.286 140 T C 0.532 175.237 174.700 0.008 0.000 1.277 140 T CA 0.198 62.302 62.100 0.006 0.000 1.136 140 T CB -0.672 68.201 68.868 0.009 0.000 1.202 140 T HN 0.601 nan 8.240 nan 0.000 0.884 141 L N 2.679 123.901 121.223 -0.000 0.000 2.479 141 L HA 0.532 4.872 4.340 0.000 0.000 0.249 141 L C 0.435 177.310 176.870 0.009 0.000 1.178 141 L CA -0.508 54.331 54.840 -0.002 0.000 0.811 141 L CB 0.771 42.815 42.059 -0.026 0.000 1.187 141 L HN 0.434 nan 8.230 nan 0.000 0.480 142 K N 1.116 121.529 120.400 0.023 0.000 2.118 142 K HA 0.583 4.903 4.320 0.000 0.000 0.267 142 K C -1.339 175.256 176.600 -0.009 0.000 0.991 142 K CA -0.829 55.494 56.287 0.059 0.000 0.916 142 K CB 1.668 34.256 32.500 0.148 0.000 1.041 142 K HN 0.334 nan 8.250 nan 0.000 0.455 143 V N 3.647 123.546 119.914 -0.026 0.000 2.462 143 V HA 0.123 4.243 4.120 0.000 0.000 0.288 143 V C -0.799 175.168 176.094 -0.211 0.000 1.020 143 V CA -0.819 61.391 62.300 -0.151 0.000 0.857 143 V CB 1.002 32.757 31.823 -0.112 0.000 1.013 143 V HN 0.966 nan 8.190 nan 0.000 0.431 144 H N 4.590 123.453 119.070 -0.345 0.000 2.673 144 H HA 0.682 5.238 4.556 0.000 0.000 0.293 144 H C -0.562 174.589 175.328 -0.295 0.000 1.065 144 H CA -0.598 55.111 56.048 -0.566 0.000 1.236 144 H CB 1.230 30.297 29.762 -1.158 0.000 1.389 144 H HN 0.306 nan 8.280 nan 0.000 0.481 145 V N 3.025 122.844 119.914 -0.157 0.000 4.410 145 V HA 0.348 4.468 4.120 0.000 0.000 0.268 145 V C 0.858 176.934 176.094 -0.030 0.000 1.081 145 V CA 0.264 62.506 62.300 -0.097 0.000 0.733 145 V CB 0.987 32.765 31.823 -0.075 0.000 1.170 145 V HN 1.053 nan 8.190 nan 0.000 0.374 146 T N -0.752 113.789 114.554 -0.021 0.000 3.137 146 T HA -0.034 4.316 4.350 0.000 0.000 0.396 146 T C -0.859 173.841 174.700 -0.001 0.000 1.675 146 T CA -0.513 61.586 62.100 -0.002 0.000 0.999 146 T CB -0.125 68.756 68.868 0.022 0.000 1.779 146 T HN 0.731 nan 8.240 nan 0.000 0.485 147 E N 2.904 123.102 120.200 -0.003 0.000 2.545 147 E HA 0.078 4.428 4.350 0.000 0.000 0.271 147 E C 1.231 177.846 176.600 0.025 0.000 1.508 147 E CA -0.006 56.399 56.400 0.007 0.000 1.774 147 E CB -0.004 29.690 29.700 -0.010 0.000 1.460 147 E HN 0.665 nan 8.360 nan 0.000 0.449 148 Q N 0.653 120.468 119.800 0.024 0.000 2.337 148 Q HA -0.360 3.980 4.340 0.000 0.000 0.214 148 Q C 0.276 176.295 176.000 0.031 0.000 1.024 148 Q CA 2.071 57.890 55.803 0.028 0.000 1.017 148 Q CB -1.240 27.515 28.738 0.027 0.000 1.005 148 Q HN 0.441 nan 8.270 nan 0.000 0.445 149 K N 0.000 120.422 120.400 0.037 0.000 2.780 149 K HA 0.000 4.320 4.320 0.000 0.000 0.191 149 K CA 0.000 56.316 56.287 0.047 0.000 0.838 149 K CB 0.000 32.522 32.500 0.037 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543