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 1rnj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLIN SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFXXXX RXXXXFXXXX DATA SEQUENCE RQ 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 0.000 176.264 176.300 -0.060 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 M N 2.303 121.867 119.600 -0.060 0.000 2.535 2 M HA 0.657 5.133 4.480 -0.006 0.000 0.314 2 M C -0.882 175.374 176.300 -0.073 0.000 1.153 2 M CA -0.496 54.760 55.300 -0.074 0.000 0.924 2 M CB 2.698 35.257 32.600 -0.067 0.000 1.710 2 M HN 0.485 nan 8.290 nan 0.000 0.451 3 K N 1.617 121.958 120.400 -0.099 0.000 2.535 3 K HA 0.403 4.720 4.320 -0.006 0.000 0.251 3 K C -1.500 175.025 176.600 -0.125 0.000 0.942 3 K CA -0.715 55.507 56.287 -0.108 0.000 0.798 3 K CB 1.963 34.386 32.500 -0.128 0.000 1.267 3 K HN 0.603 nan 8.250 nan 0.000 0.434 4 K N 3.746 124.090 120.400 -0.094 0.000 2.322 4 K HA 0.321 4.637 4.320 -0.006 0.000 0.283 4 K C -0.405 176.131 176.600 -0.106 0.000 1.042 4 K CA -0.031 56.206 56.287 -0.084 0.000 0.958 4 K CB 0.647 33.116 32.500 -0.053 0.000 0.984 4 K HN 0.433 nan 8.250 nan 0.000 0.473 5 I N 2.929 123.433 120.570 -0.111 0.000 2.466 5 I HA 0.092 4.258 4.170 -0.006 0.000 0.289 5 I C -0.527 175.569 176.117 -0.036 0.000 1.026 5 I CA -0.989 60.248 61.300 -0.104 0.000 1.078 5 I CB 1.912 39.801 38.000 -0.186 0.000 1.249 5 I HN 0.468 nan 8.210 nan 0.000 0.429 6 D N 5.123 125.516 120.400 -0.012 0.000 2.458 6 D HA 0.186 4.822 4.640 -0.006 0.000 0.243 6 D C -0.449 175.888 176.300 0.061 0.000 1.146 6 D CA 0.452 54.470 54.000 0.030 0.000 0.877 6 D CB 1.694 42.528 40.800 0.057 0.000 1.176 6 D HN 0.093 nan 8.370 nan 0.000 0.461 7 V N 2.432 122.378 119.914 0.052 0.000 2.709 7 V HA 0.379 4.496 4.120 -0.006 0.000 0.308 7 V C -0.976 175.146 176.094 0.047 0.000 1.062 7 V CA -0.832 61.504 62.300 0.060 0.000 0.901 7 V CB 2.107 33.965 31.823 0.058 0.000 1.003 7 V HN 0.456 nan 8.190 nan 0.000 0.425 8 K N 6.174 126.600 120.400 0.043 0.000 2.274 8 K HA 0.596 4.912 4.320 -0.006 0.000 0.262 8 K C -0.973 175.646 176.600 0.032 0.000 0.961 8 K CA -0.660 55.644 56.287 0.029 0.000 0.833 8 K CB 1.438 33.947 32.500 0.014 0.000 1.102 8 K HN 0.737 nan 8.250 nan 0.000 0.436 9 I N 6.659 127.247 120.570 0.030 0.000 2.396 9 I HA 0.015 4.182 4.170 -0.006 0.000 0.289 9 I C 0.870 177.005 176.117 0.030 0.000 1.056 9 I CA -0.104 61.218 61.300 0.036 0.000 1.365 9 I CB 0.825 38.845 38.000 0.034 0.000 1.407 9 I HN 0.672 nan 8.210 nan 0.000 0.509 10 L N 4.430 125.675 121.223 0.037 0.000 2.463 10 L HA 0.218 4.554 4.340 -0.006 0.000 0.219 10 L C 0.533 177.426 176.870 0.038 0.000 1.088 10 L CA 0.480 55.339 54.840 0.031 0.000 0.849 10 L CB 0.005 42.082 42.059 0.031 0.000 1.012 10 L HN 0.596 nan 8.230 nan 0.000 0.468 11 D N 0.350 120.783 120.400 0.054 0.000 2.629 11 D HA 0.202 4.838 4.640 -0.006 0.000 0.250 11 D C -2.044 174.284 176.300 0.046 0.000 1.126 11 D CA -1.831 52.206 54.000 0.061 0.000 0.852 11 D CB 2.715 43.578 40.800 0.105 0.000 1.335 11 D HN -0.200 nan 8.370 nan 0.000 0.518 12 P HA -0.002 nan 4.420 nan 0.000 0.234 12 P C 0.925 178.203 177.300 -0.035 0.000 1.167 12 P CA 0.380 63.477 63.100 -0.005 0.000 0.763 12 P CB 0.440 32.131 31.700 -0.014 0.000 0.835 13 R N -0.480 119.984 120.500 -0.059 0.000 2.193 13 R HA 0.077 4.413 4.340 -0.006 0.000 0.213 13 R C 0.603 176.859 176.300 -0.073 0.000 1.055 13 R CA 0.195 56.182 56.100 -0.189 0.000 0.995 13 R CB -0.297 29.717 30.300 -0.476 0.000 0.893 13 R HN 0.065 nan 8.270 nan 0.000 0.459 14 V N 1.003 120.960 119.914 0.071 0.000 2.508 14 V HA 0.206 4.323 4.120 -0.006 0.000 0.281 14 V C 1.242 177.374 176.094 0.064 0.000 1.041 14 V CA 0.995 63.371 62.300 0.128 0.000 1.016 14 V CB 0.866 32.771 31.823 0.136 0.000 0.984 14 V HN 0.709 nan 8.190 nan 0.000 0.478 15 G N 4.100 112.939 108.800 0.066 0.000 2.176 15 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.253 15 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.253 15 G C 0.642 175.551 174.900 0.015 0.000 0.979 15 G CA 0.441 45.563 45.100 0.038 0.000 0.641 15 G HN 0.564 nan 8.290 nan 0.000 0.530 16 K N -0.637 119.760 120.400 -0.006 0.000 4.355 16 K HA 0.332 4.648 4.320 -0.006 0.000 0.265 16 K C 1.736 178.298 176.600 -0.064 0.000 1.289 16 K CA 0.432 56.695 56.287 -0.041 0.000 1.755 16 K CB -0.626 31.832 32.500 -0.070 0.000 2.770 16 K HN 0.045 nan 8.250 nan 0.000 0.626 17 E N 0.752 120.848 120.200 -0.174 0.000 2.160 17 E HA -0.027 4.319 4.350 -0.006 0.000 0.195 17 E C 0.013 176.552 176.600 -0.102 0.000 0.991 17 E CA 1.190 57.441 56.400 -0.247 0.000 0.810 17 E CB -0.058 29.326 29.700 -0.527 0.000 0.742 17 E HN 0.199 nan 8.360 nan 0.000 0.466 18 F N 0.756 120.710 119.950 0.006 0.000 2.311 18 F HA 0.327 4.854 4.527 0.000 0.000 0.371 18 F C -2.113 173.691 175.800 0.007 0.000 1.083 18 F CA -3.188 54.816 58.000 0.007 0.000 1.113 18 F CB 1.242 40.247 39.000 0.009 0.000 1.349 18 F HN -0.262 nan 8.300 nan 0.000 0.470 19 P HA -0.058 nan 4.420 nan 0.000 0.265 19 P C 0.037 177.390 177.300 0.087 0.000 1.187 19 P CA 0.128 63.287 63.100 0.099 0.000 0.766 19 P CB 0.760 32.503 31.700 0.072 0.000 0.820 20 L N 5.204 126.465 121.223 0.063 0.000 2.506 20 L HA 0.064 4.400 4.340 -0.006 0.000 0.281 20 L C -1.654 175.230 176.870 0.024 0.000 1.228 20 L CA -1.309 53.559 54.840 0.047 0.000 0.850 20 L CB -0.440 41.642 42.059 0.039 0.000 1.110 20 L HN 0.306 nan 8.230 nan 0.000 0.496 21 P HA 0.067 nan 4.420 nan 0.000 0.265 21 P C -0.964 176.293 177.300 -0.072 0.000 1.193 21 P CA 0.033 63.110 63.100 -0.039 0.000 0.765 21 P CB 0.592 32.265 31.700 -0.045 0.000 0.823 22 T N -0.294 114.199 114.554 -0.102 0.000 2.864 22 T HA 0.479 4.825 4.350 -0.006 0.000 0.299 22 T C -0.999 173.596 174.700 -0.175 0.000 1.166 22 T CA -0.762 61.275 62.100 -0.105 0.000 1.007 22 T CB 0.677 69.550 68.868 0.009 0.000 1.219 22 T HN 0.091 nan 8.240 nan 0.000 0.506 23 Y N 0.772 121.100 120.300 0.047 0.000 2.336 23 Y HA 0.512 5.058 4.550 -0.005 0.000 0.335 23 Y C 1.714 177.634 175.900 0.033 0.000 1.046 23 Y CA -0.527 57.599 58.100 0.042 0.000 1.198 23 Y CB 0.941 39.425 38.460 0.041 0.000 1.182 23 Y HN 0.960 nan 8.280 nan 0.000 0.502 24 A N 2.490 125.410 122.820 0.167 0.000 1.883 24 A HA -0.100 4.216 4.320 -0.006 0.000 0.217 24 A C 1.204 178.848 177.584 0.100 0.000 1.186 24 A CA 2.032 54.133 52.037 0.107 0.000 0.624 24 A CB -0.694 18.355 19.000 0.080 0.000 0.822 24 A HN 0.716 nan 8.150 nan 0.000 0.444 25 T N -4.618 110.001 114.554 0.108 0.000 2.907 25 T HA 0.460 4.806 4.350 -0.006 0.000 0.290 25 T C 0.888 175.612 174.700 0.041 0.000 1.066 25 T CA 0.222 62.360 62.100 0.064 0.000 1.012 25 T CB 1.428 70.323 68.868 0.045 0.000 1.184 25 T HN 0.545 nan 8.240 nan 0.000 0.522 26 S N -0.388 115.317 115.700 0.009 0.000 2.442 26 S HA 0.062 4.529 4.470 -0.006 0.000 0.236 26 S C 1.778 176.346 174.600 -0.055 0.000 1.007 26 S CA 0.871 59.053 58.200 -0.030 0.000 0.965 26 S CB -0.868 62.318 63.200 -0.023 0.000 0.773 26 S HN 1.180 nan 8.310 nan 0.000 0.504 27 G N 0.407 109.194 108.800 -0.023 0.000 3.277 27 G HA2 0.362 4.318 3.960 -0.006 0.000 0.243 27 G HA3 0.362 4.318 3.960 -0.006 0.000 0.243 27 G C -0.035 174.865 174.900 -0.000 0.000 1.107 27 G CA -0.403 44.684 45.100 -0.022 0.000 0.771 27 G HN 0.450 nan 8.290 nan 0.000 0.544 28 S N 0.454 116.172 115.700 0.030 0.000 2.549 28 S HA 0.438 4.904 4.470 -0.006 0.000 0.279 28 S C 1.401 176.070 174.600 0.114 0.000 1.321 28 S CA 0.109 58.377 58.200 0.113 0.000 1.054 28 S CB 1.794 65.141 63.200 0.245 0.000 0.899 28 S HN 0.379 nan 8.310 nan 0.000 0.497 29 A N 3.040 125.945 122.820 0.142 0.000 1.984 29 A HA 0.435 4.751 4.320 -0.006 0.000 0.214 29 A C 1.118 178.889 177.584 0.311 0.000 1.173 29 A CA 0.618 52.748 52.037 0.155 0.000 0.673 29 A CB -0.298 18.759 19.000 0.094 0.000 0.830 29 A HN 0.811 nan 8.150 nan 0.000 0.453 30 G N -0.944 108.031 108.800 0.292 0.000 2.453 30 G HA2 0.557 4.513 3.960 -0.006 0.000 0.323 30 G HA3 0.557 4.513 3.960 -0.006 0.000 0.323 30 G C -0.985 173.943 174.900 0.047 0.000 1.198 30 G CA -0.655 44.560 45.100 0.191 0.000 0.959 30 G HN 0.179 nan 8.290 nan 0.000 0.482 31 L N 1.178 122.308 121.223 -0.155 0.000 2.295 31 L HA 0.342 4.679 4.340 -0.006 0.000 0.285 31 L C -0.680 176.112 176.870 -0.131 0.000 1.035 31 L CA -0.997 53.654 54.840 -0.314 0.000 0.806 31 L CB 1.738 43.568 42.059 -0.382 0.000 1.214 31 L HN 0.317 nan 8.230 nan 0.000 0.426 32 D N 3.403 123.745 120.400 -0.097 0.000 2.308 32 D HA 0.389 5.025 4.640 -0.006 0.000 0.251 32 D C -0.278 175.994 176.300 -0.047 0.000 1.127 32 D CA 0.064 54.034 54.000 -0.051 0.000 0.876 32 D CB 1.272 42.056 40.800 -0.026 0.000 1.176 32 D HN 0.222 nan 8.370 nan 0.000 0.446 33 L N 2.807 124.006 121.223 -0.039 0.000 2.307 33 L HA 0.461 4.797 4.340 -0.006 0.000 0.282 33 L C 0.819 177.666 176.870 -0.038 0.000 1.051 33 L CA -0.664 54.156 54.840 -0.033 0.000 0.804 33 L CB 1.089 43.130 42.059 -0.031 0.000 1.197 33 L HN 0.093 nan 8.230 nan 0.000 0.431 34 R N 1.720 122.191 120.500 -0.048 0.000 2.604 34 R HA 0.628 4.964 4.340 -0.006 0.000 0.287 34 R C -0.405 175.797 176.300 -0.163 0.000 0.970 34 R CA -0.817 55.226 56.100 -0.095 0.000 0.946 34 R CB 1.778 32.025 30.300 -0.088 0.000 1.127 34 R HN 0.709 nan 8.270 nan 0.000 0.473 35 A N 1.612 124.304 122.820 -0.214 0.000 2.451 35 A HA 0.088 4.404 4.320 -0.006 0.000 0.266 35 A C -0.074 177.213 177.584 -0.495 0.000 1.119 35 A CA -0.272 51.618 52.037 -0.245 0.000 0.786 35 A CB 0.139 19.033 19.000 -0.176 0.000 1.061 35 A HN 0.823 nan 8.150 nan 0.000 0.503 36 C N 6.026 125.119 119.300 -0.345 0.000 2.146 36 C HA 0.673 5.130 4.460 -0.006 0.000 0.338 36 C C -0.366 174.544 174.990 -0.133 0.000 1.074 36 C CA -0.437 58.369 59.018 -0.353 0.000 1.527 36 C CB -2.516 25.203 27.740 -0.036 0.000 1.915 36 C HN 0.709 nan 8.230 nan 0.000 0.453 37 L N 5.612 126.739 121.223 -0.161 0.000 2.388 37 L HA 0.504 4.840 4.340 -0.006 0.000 0.264 37 L C 0.753 177.706 176.870 0.138 0.000 0.998 37 L CA -0.563 54.277 54.840 -0.000 0.000 0.817 37 L CB 1.765 43.796 42.059 -0.047 0.000 1.338 37 L HN 0.439 nan 8.230 nan 0.000 0.414 38 N N 0.157 118.924 118.700 0.112 0.000 2.300 38 N HA 0.025 4.761 4.740 -0.006 0.000 0.179 38 N C -0.511 175.052 175.510 0.089 0.000 1.016 38 N CA 0.860 53.979 53.050 0.115 0.000 0.876 38 N CB 0.301 38.831 38.487 0.072 0.000 0.979 38 N HN 0.592 nan 8.380 nan 0.000 0.432 39 D N -1.109 119.327 120.400 0.059 0.000 2.602 39 D HA 0.320 4.956 4.640 -0.006 0.000 0.236 39 D C -0.797 175.513 176.300 0.016 0.000 1.209 39 D CA -0.587 53.435 54.000 0.036 0.000 0.831 39 D CB 2.256 43.070 40.800 0.024 0.000 1.478 39 D HN -0.032 nan 8.370 nan 0.000 0.438 40 A N 0.540 123.361 122.820 0.001 0.000 2.520 40 A HA 0.340 4.656 4.320 -0.006 0.000 0.235 40 A C -0.030 177.546 177.584 -0.013 0.000 1.065 40 A CA 0.062 52.087 52.037 -0.020 0.000 0.764 40 A CB 0.325 19.299 19.000 -0.043 0.000 1.002 40 A HN 0.273 nan 8.150 nan 0.000 0.502 41 V N 2.448 122.355 119.914 -0.012 0.000 2.409 41 V HA 0.305 4.421 4.120 -0.006 0.000 0.291 41 V C -0.045 176.053 176.094 0.007 0.000 1.020 41 V CA -0.508 61.796 62.300 0.006 0.000 0.848 41 V CB 1.374 33.210 31.823 0.022 0.000 0.990 41 V HN 0.982 nan 8.190 nan 0.000 0.430 42 E N 3.915 124.119 120.200 0.007 0.000 2.152 42 E HA 0.403 4.749 4.350 -0.006 0.000 0.285 42 E C -1.023 175.606 176.600 0.047 0.000 1.043 42 E CA -0.282 56.125 56.400 0.011 0.000 0.839 42 E CB 1.188 30.887 29.700 -0.001 0.000 1.069 42 E HN 0.519 nan 8.360 nan 0.000 0.399 43 L N 4.703 125.978 121.223 0.087 0.000 2.277 43 L HA 0.593 4.930 4.340 -0.006 0.000 0.284 43 L C -0.431 176.498 176.870 0.098 0.000 1.028 43 L CA -0.365 54.538 54.840 0.106 0.000 0.835 43 L CB 0.777 42.923 42.059 0.146 0.000 1.215 43 L HN 0.641 nan 8.230 nan 0.000 0.425 44 A N 6.496 129.360 122.820 0.074 0.000 2.366 44 A HA 0.611 4.927 4.320 -0.006 0.000 0.249 44 A C -2.350 175.271 177.584 0.062 0.000 1.084 44 A CA -1.167 50.907 52.037 0.062 0.000 0.794 44 A CB -0.560 18.471 19.000 0.051 0.000 1.034 44 A HN 0.644 nan 8.150 nan 0.000 0.491 45 P HA 0.207 nan 4.420 nan 0.000 0.261 45 P C 0.995 178.334 177.300 0.065 0.000 1.183 45 P CA 2.039 65.155 63.100 0.027 0.000 0.761 45 P CB 0.483 32.194 31.700 0.018 0.000 0.785 46 G N 1.970 110.822 108.800 0.087 0.000 2.225 46 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.254 46 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.254 46 G C 0.102 175.204 174.900 0.337 0.000 0.988 46 G CA -0.118 45.129 45.100 0.244 0.000 0.625 46 G HN 0.490 nan 8.290 nan 0.000 0.527 47 D N 0.542 121.082 120.400 0.232 0.000 2.348 47 D HA 0.663 5.299 4.640 -0.006 0.000 0.249 47 D C 0.318 176.788 176.300 0.283 0.000 1.110 47 D CA 0.451 54.574 54.000 0.204 0.000 0.967 47 D CB 1.220 42.092 40.800 0.120 0.000 1.139 47 D HN 0.081 nan 8.370 nan 0.000 0.466 48 T N -0.009 114.651 114.554 0.176 0.000 2.876 48 T HA 0.556 4.902 4.350 -0.006 0.000 0.289 48 T C -0.410 174.342 174.700 0.086 0.000 1.014 48 T CA -0.578 61.610 62.100 0.147 0.000 0.986 48 T CB 1.844 70.742 68.868 0.050 0.000 1.021 48 T HN 0.208 nan 8.240 nan 0.000 0.458 49 T N 2.100 116.702 114.554 0.080 0.000 2.909 49 T HA 0.607 4.953 4.350 -0.006 0.000 0.299 49 T C -1.570 173.154 174.700 0.040 0.000 1.073 49 T CA -0.621 61.510 62.100 0.053 0.000 0.999 49 T CB 1.130 70.031 68.868 0.056 0.000 1.098 49 T HN 0.369 nan 8.240 nan 0.000 0.477 50 L N 5.660 126.900 121.223 0.027 0.000 2.260 50 L HA 0.643 4.980 4.340 -0.006 0.000 0.289 50 L C -0.827 176.053 176.870 0.017 0.000 1.057 50 L CA -0.154 54.697 54.840 0.020 0.000 0.811 50 L CB 0.839 42.907 42.059 0.015 0.000 1.184 50 L HN 0.462 nan 8.230 nan 0.000 0.429 51 V N 8.005 127.926 119.914 0.012 0.000 2.370 51 V HA 0.453 4.569 4.120 -0.006 0.000 0.283 51 V C -2.053 174.040 176.094 -0.002 0.000 1.023 51 V CA -1.611 60.690 62.300 0.001 0.000 0.857 51 V CB 1.323 33.142 31.823 -0.007 0.000 0.985 51 V HN 0.695 nan 8.190 nan 0.000 0.443 52 P HA 0.217 nan 4.420 nan 0.000 0.274 52 P C 0.807 178.102 177.300 -0.009 0.000 1.231 52 P CA -0.161 62.944 63.100 0.009 0.000 0.790 52 P CB 0.673 32.385 31.700 0.020 0.000 0.951 53 T N -2.500 112.061 114.554 0.012 0.000 3.037 53 T HA 0.244 4.590 4.350 -0.006 0.000 0.251 53 T C 1.359 176.082 174.700 0.038 0.000 1.079 53 T CA 0.557 62.662 62.100 0.007 0.000 1.067 53 T CB -0.843 68.038 68.868 0.023 0.000 0.948 53 T HN 0.636 nan 8.240 nan 0.000 0.496 54 G N 1.478 110.312 108.800 0.056 0.000 2.148 54 G HA2 -0.121 3.835 3.960 -0.006 0.000 0.254 54 G HA3 -0.121 3.835 3.960 -0.006 0.000 0.254 54 G C -0.185 174.756 174.900 0.070 0.000 0.981 54 G CA 0.487 45.633 45.100 0.078 0.000 0.670 54 G HN 1.150 nan 8.290 nan 0.000 0.528 55 L N -3.698 117.564 121.223 0.064 0.000 2.469 55 L HA 1.047 5.383 4.340 -0.006 0.000 0.256 55 L C -0.328 176.582 176.870 0.067 0.000 1.006 55 L CA -1.019 53.859 54.840 0.062 0.000 0.832 55 L CB 1.507 43.606 42.059 0.067 0.000 1.421 55 L HN 1.180 nan 8.230 nan 0.000 0.410 56 A N 2.093 124.947 122.820 0.057 0.000 2.386 56 A HA 0.926 5.242 4.320 -0.006 0.000 0.311 56 A C -0.540 177.093 177.584 0.083 0.000 1.068 56 A CA -0.573 51.496 52.037 0.054 0.000 0.743 56 A CB 1.149 20.140 19.000 -0.015 0.000 1.258 56 A HN 1.160 nan 8.150 nan 0.000 0.429 57 I N -0.958 119.691 120.570 0.131 0.000 2.910 57 I HA 0.606 4.772 4.170 -0.006 0.000 0.310 57 I C -0.393 175.852 176.117 0.214 0.000 1.043 57 I CA -0.673 60.728 61.300 0.168 0.000 1.053 57 I CB 2.186 40.320 38.000 0.223 0.000 1.242 57 I HN 0.816 nan 8.210 nan 0.000 0.452 58 H N 4.487 123.601 119.070 0.074 0.000 2.953 58 H HA 0.453 5.006 4.556 -0.006 0.000 0.290 58 H C -0.021 175.351 175.328 0.074 0.000 1.113 58 H CA -0.605 55.480 56.048 0.062 0.000 1.454 58 H CB 1.557 31.332 29.762 0.022 0.000 1.525 58 H HN 0.789 nan 8.280 nan 0.000 0.505 59 I N 3.813 124.453 120.570 0.116 0.000 2.226 59 I HA -0.276 3.890 4.170 -0.006 0.000 0.245 59 I C 2.061 178.078 176.117 -0.167 0.000 1.100 59 I CA 1.681 62.998 61.300 0.028 0.000 1.374 59 I CB -0.173 37.929 38.000 0.170 0.000 1.057 59 I HN 0.866 nan 8.210 nan 0.000 0.413 60 A N -0.459 122.190 122.820 -0.285 0.000 3.275 60 A HA -0.322 3.995 4.320 -0.006 0.000 0.241 60 A C 0.982 178.498 177.584 -0.114 0.000 0.607 60 A CA 1.463 53.249 52.037 -0.417 0.000 1.181 60 A CB -1.866 16.697 19.000 -0.729 0.000 1.304 60 A HN 0.484 nan 8.150 nan 0.000 0.682 61 D N 0.683 121.039 120.400 -0.074 0.000 2.316 61 D HA 0.450 5.087 4.640 -0.006 0.000 0.245 61 D C -1.114 175.191 176.300 0.009 0.000 1.171 61 D CA -1.354 52.630 54.000 -0.027 0.000 0.856 61 D CB 1.128 41.912 40.800 -0.027 0.000 1.090 61 D HN 0.288 nan 8.370 nan 0.000 0.476 62 P HA -0.020 nan 4.420 nan 0.000 0.234 62 P C 0.657 177.970 177.300 0.022 0.000 1.167 62 P CA 0.299 63.415 63.100 0.026 0.000 0.763 62 P CB 0.373 32.086 31.700 0.020 0.000 0.835 63 S N -0.774 114.938 115.700 0.018 0.000 2.593 63 S HA 0.174 4.640 4.470 -0.006 0.000 0.217 63 S C 0.741 175.361 174.600 0.034 0.000 0.966 63 S CA 0.140 58.351 58.200 0.019 0.000 0.914 63 S CB -0.207 63.000 63.200 0.011 0.000 0.776 63 S HN 0.137 nan 8.310 nan 0.000 0.523 64 L N 0.744 121.998 121.223 0.051 0.000 2.388 64 L HA 0.799 5.135 4.340 -0.006 0.000 0.264 64 L C -0.565 176.368 176.870 0.106 0.000 0.998 64 L CA -0.641 54.252 54.840 0.088 0.000 0.817 64 L CB 2.049 44.171 42.059 0.106 0.000 1.338 64 L HN 0.091 nan 8.230 nan 0.000 0.414 65 A N 1.656 124.547 122.820 0.117 0.000 2.532 65 A HA 0.970 5.286 4.320 -0.006 0.000 0.290 65 A C -1.331 176.286 177.584 0.055 0.000 1.143 65 A CA -0.350 51.740 52.037 0.088 0.000 0.728 65 A CB 1.941 20.961 19.000 0.034 0.000 1.317 65 A HN 0.739 nan 8.150 nan 0.000 0.414 66 A N 0.260 123.038 122.820 -0.069 0.000 2.356 66 A HA 0.837 5.153 4.320 -0.006 0.000 0.323 66 A C -0.587 176.871 177.584 -0.211 0.000 1.119 66 A CA -0.511 51.333 52.037 -0.321 0.000 0.790 66 A CB 0.880 19.494 19.000 -0.644 0.000 1.273 66 A HN 0.785 nan 8.150 nan 0.000 0.452 67 M N 2.055 121.521 119.600 -0.224 0.000 2.253 67 M HA 0.426 4.902 4.480 -0.006 0.000 0.314 67 M C -0.819 175.394 176.300 -0.144 0.000 1.019 67 M CA 0.104 55.320 55.300 -0.139 0.000 0.932 67 M CB 1.932 34.481 32.600 -0.086 0.000 1.606 67 M HN 0.635 nan 8.290 nan 0.000 0.430 68 M N 4.471 124.004 119.600 -0.111 0.000 2.188 68 M HA 0.614 5.090 4.480 -0.006 0.000 0.357 68 M C -1.043 175.224 176.300 -0.054 0.000 1.204 68 M CA -0.289 54.958 55.300 -0.088 0.000 1.095 68 M CB 1.027 33.581 32.600 -0.077 0.000 1.604 68 M HN 0.605 nan 8.290 nan 0.000 0.464 69 L N 3.331 124.528 121.223 -0.043 0.000 2.350 69 L HA 0.650 4.986 4.340 -0.006 0.000 0.260 69 L C -2.429 174.431 176.870 -0.018 0.000 1.015 69 L CA -2.295 52.532 54.840 -0.023 0.000 0.821 69 L CB 2.096 44.143 42.059 -0.019 0.000 1.370 69 L HN 0.368 nan 8.230 nan 0.000 0.416 70 P HA 0.127 nan 4.420 nan 0.000 0.269 70 P C -0.987 176.305 177.300 -0.013 0.000 1.217 70 P CA -0.248 62.843 63.100 -0.015 0.000 0.783 70 P CB 0.430 32.120 31.700 -0.016 0.000 0.898 71 R N 0.666 121.158 120.500 -0.014 0.000 2.441 71 R HA 0.153 4.489 4.340 -0.006 0.000 0.284 71 R C 1.663 177.967 176.300 0.006 0.000 1.070 71 R CA -0.025 56.075 56.100 -0.001 0.000 1.047 71 R CB 0.420 30.723 30.300 0.005 0.000 1.016 71 R HN 0.560 nan 8.270 nan 0.000 0.477 72 S N 1.617 117.326 115.700 0.014 0.000 2.383 72 S HA -0.118 4.349 4.470 -0.006 0.000 0.227 72 S C 1.926 176.556 174.600 0.050 0.000 1.026 72 S CA 1.047 59.259 58.200 0.020 0.000 0.981 72 S CB -0.320 62.882 63.200 0.004 0.000 0.818 72 S HN 0.783 nan 8.310 nan 0.000 0.472 73 G N 2.118 110.951 108.800 0.055 0.000 2.433 73 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.216 73 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.216 73 G C 1.492 176.451 174.900 0.098 0.000 1.186 73 G CA 0.916 46.068 45.100 0.086 0.000 0.779 73 G HN 0.488 nan 8.290 nan 0.000 0.543 74 L N 0.809 122.086 121.223 0.089 0.000 2.043 74 L HA -0.074 4.263 4.340 -0.006 0.000 0.212 74 L C 3.156 180.004 176.870 -0.037 0.000 1.075 74 L CA 1.260 56.133 54.840 0.055 0.000 0.752 74 L CB -0.665 41.361 42.059 -0.054 0.000 0.891 74 L HN 0.366 nan 8.230 nan 0.000 0.432 75 G N -1.464 107.313 108.800 -0.037 0.000 2.414 75 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.215 75 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.215 75 G C 1.359 176.222 174.900 -0.062 0.000 1.188 75 G CA 0.977 46.036 45.100 -0.068 0.000 0.783 75 G HN 0.417 nan 8.290 nan 0.000 0.537 76 H N 0.701 119.716 119.070 -0.091 0.000 2.326 76 H HA 0.113 4.665 4.556 -0.006 0.000 0.301 76 H C 2.463 177.707 175.328 -0.139 0.000 1.081 76 H CA 1.921 57.910 56.048 -0.098 0.000 1.334 76 H CB 0.025 29.743 29.762 -0.073 0.000 1.385 76 H HN 0.295 nan 8.280 nan 0.000 0.504 77 K N -1.194 119.008 120.400 -0.330 0.000 2.137 77 K HA -0.015 4.301 4.320 -0.006 0.000 0.202 77 K C 1.325 177.562 176.600 -0.604 0.000 1.052 77 K CA 1.012 56.983 56.287 -0.528 0.000 0.961 77 K CB 0.253 32.451 32.500 -0.503 0.000 0.741 77 K HN 0.504 nan 8.250 nan 0.000 0.452 78 H N -1.098 117.873 119.070 -0.165 0.000 2.827 78 H HA 0.155 4.708 4.556 -0.005 0.000 0.269 78 H C 0.878 176.047 175.328 -0.264 0.000 1.031 78 H CA 0.691 56.633 56.048 -0.177 0.000 1.202 78 H CB 1.227 30.869 29.762 -0.201 0.000 1.511 78 H HN 0.400 nan 8.280 nan 0.000 0.517 79 G N 1.998 110.678 108.800 -0.199 0.000 2.225 79 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.267 79 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.267 79 G C 0.024 174.712 174.900 -0.354 0.000 1.024 79 G CA 0.079 45.013 45.100 -0.278 0.000 0.784 79 G HN 0.211 nan 8.290 nan 0.000 0.507 80 I N 1.299 121.663 120.570 -0.343 0.000 2.306 80 I HA 0.485 4.651 4.170 -0.006 0.000 0.288 80 I C 0.982 176.952 176.117 -0.245 0.000 1.036 80 I CA -0.710 60.349 61.300 -0.402 0.000 1.221 80 I CB 0.382 37.959 38.000 -0.705 0.000 1.385 80 I HN 0.261 nan 8.210 nan 0.000 0.472 81 V N 5.532 125.335 119.914 -0.184 0.000 3.204 81 V HA 0.636 4.752 4.120 -0.006 0.000 0.308 81 V C -0.480 175.647 176.094 0.055 0.000 1.324 81 V CA -1.014 61.248 62.300 -0.063 0.000 1.042 81 V CB 2.189 33.972 31.823 -0.067 0.000 1.167 81 V HN 0.335 nan 8.190 nan 0.000 0.478 82 L N 0.619 121.921 121.223 0.132 0.000 2.317 82 L HA 0.618 4.955 4.340 -0.006 0.000 0.281 82 L C 1.629 178.647 176.870 0.248 0.000 1.024 82 L CA -0.024 54.905 54.840 0.147 0.000 0.810 82 L CB 1.624 43.724 42.059 0.068 0.000 1.240 82 L HN 0.936 nan 8.230 nan 0.000 0.427 83 G N 1.448 110.351 108.800 0.172 0.000 2.443 83 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.219 83 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.219 83 G C 0.973 175.812 174.900 -0.103 0.000 1.131 83 G CA 0.503 45.604 45.100 0.002 0.000 0.775 83 G HN 0.785 nan 8.290 nan 0.000 0.547 84 N N 0.586 119.264 118.700 -0.036 0.000 2.322 84 N HA 0.112 4.848 4.740 -0.006 0.000 0.194 84 N C 1.423 176.926 175.510 -0.013 0.000 1.126 84 N CA 0.496 53.517 53.050 -0.049 0.000 0.845 84 N CB 0.308 38.766 38.487 -0.049 0.000 0.976 84 N HN 0.418 nan 8.380 nan 0.000 0.475 85 L N -2.481 118.765 121.223 0.038 0.000 3.370 85 L HA -0.269 4.067 4.340 -0.006 0.000 0.308 85 L C -0.503 176.389 176.870 0.036 0.000 4.222 85 L CA 1.471 56.352 54.840 0.068 0.000 1.163 85 L CB -1.515 40.578 42.059 0.057 0.000 3.373 85 L HN 0.074 nan 8.230 nan 0.000 0.809 86 V N -0.209 119.709 119.914 0.008 0.000 2.686 86 V HA 0.743 4.859 4.120 -0.006 0.000 0.306 86 V C 0.362 176.438 176.094 -0.030 0.000 1.065 86 V CA 0.052 62.345 62.300 -0.011 0.000 0.894 86 V CB 1.638 33.454 31.823 -0.011 0.000 1.004 86 V HN 0.311 nan 8.190 nan 0.000 0.424 87 G N 2.960 111.732 108.800 -0.046 0.000 2.367 87 G HA2 0.627 4.583 3.960 -0.006 0.000 0.314 87 G HA3 0.627 4.583 3.960 -0.006 0.000 0.314 87 G C -1.376 173.474 174.900 -0.082 0.000 1.130 87 G CA -0.442 44.617 45.100 -0.068 0.000 0.864 87 G HN 0.577 nan 8.290 nan 0.000 0.486 88 L N 3.300 124.468 121.223 -0.091 0.000 2.333 88 L HA 0.571 4.907 4.340 -0.006 0.000 0.280 88 L C -0.837 175.961 176.870 -0.120 0.000 1.004 88 L CA -0.912 53.875 54.840 -0.088 0.000 0.820 88 L CB 1.462 43.484 42.059 -0.062 0.000 1.247 88 L HN 0.291 nan 8.230 nan 0.000 0.416 89 I N 4.954 125.460 120.570 -0.107 0.000 2.330 89 I HA 0.355 4.521 4.170 -0.006 0.000 0.289 89 I C -0.035 176.077 176.117 -0.007 0.000 1.001 89 I CA -0.505 60.737 61.300 -0.096 0.000 1.193 89 I CB 0.733 38.700 38.000 -0.055 0.000 1.345 89 I HN 0.592 nan 8.210 nan 0.000 0.461 90 N N 3.507 122.215 118.700 0.013 0.000 2.503 90 N HA 0.061 4.797 4.740 -0.006 0.000 0.267 90 N C 1.335 176.939 175.510 0.156 0.000 1.214 90 N CA 0.005 53.100 53.050 0.076 0.000 0.959 90 N CB 1.329 39.859 38.487 0.072 0.000 1.142 90 N HN 0.618 nan 8.380 nan 0.000 0.455 91 S N 0.067 115.848 115.700 0.136 0.000 2.419 91 S HA -0.187 4.279 4.470 -0.006 0.000 0.233 91 S C 0.819 175.563 174.600 0.240 0.000 1.016 91 S CA 1.276 59.571 58.200 0.159 0.000 0.974 91 S CB -0.163 63.095 63.200 0.098 0.000 0.786 91 S HN 0.706 nan 8.310 nan 0.000 0.492 92 D N -0.816 119.715 120.400 0.219 0.000 2.340 92 D HA 0.055 4.691 4.640 -0.006 0.000 0.217 92 D C 0.106 176.512 176.300 0.176 0.000 1.081 92 D CA -0.641 53.491 54.000 0.220 0.000 0.842 92 D CB -0.864 40.020 40.800 0.140 0.000 0.934 92 D HN 0.610 nan 8.370 nan 0.000 0.511 93 Y N 1.368 121.720 120.300 0.088 0.000 2.377 93 Y HA 0.192 4.738 4.550 -0.006 0.000 0.330 93 Y C 0.876 176.794 175.900 0.029 0.000 1.108 93 Y CA 0.290 58.415 58.100 0.042 0.000 1.308 93 Y CB 0.924 39.412 38.460 0.046 0.000 1.216 93 Y HN -0.167 nan 8.280 nan 0.000 0.518 94 Q N 4.119 123.555 119.800 -0.607 0.000 2.127 94 Q HA 0.234 4.571 4.340 -0.006 0.000 0.222 94 Q C 0.554 176.187 176.000 -0.612 0.000 0.794 94 Q CA -0.148 55.364 55.803 -0.485 0.000 1.010 94 Q CB 1.282 29.786 28.738 -0.390 0.000 1.170 94 Q HN 0.919 nan 8.270 nan 0.000 0.479 95 G N 0.748 108.803 108.800 -1.243 0.000 2.588 95 G HA2 0.104 4.060 3.960 -0.006 0.000 0.281 95 G HA3 0.104 4.060 3.960 -0.006 0.000 0.281 95 G C -0.525 174.213 174.900 -0.271 0.000 1.236 95 G CA -0.347 44.328 45.100 -0.708 0.000 0.969 95 G HN 0.126 nan 8.290 nan 0.000 0.504 96 Q N -0.857 118.936 119.800 -0.013 0.000 2.330 96 Q HA 0.127 4.463 4.340 -0.006 0.000 0.279 96 Q C -0.099 176.046 176.000 0.241 0.000 1.024 96 Q CA -0.119 55.742 55.803 0.096 0.000 0.900 96 Q CB 0.314 29.096 28.738 0.073 0.000 1.221 96 Q HN 0.339 nan 8.270 nan 0.000 0.396 97 L N 4.875 126.217 121.223 0.198 0.000 2.418 97 L HA 0.164 4.500 4.340 -0.006 0.000 0.274 97 L C -0.165 176.758 176.870 0.089 0.000 1.135 97 L CA -0.123 54.816 54.840 0.165 0.000 0.870 97 L CB 0.393 42.520 42.059 0.114 0.000 1.154 97 L HN 0.610 nan 8.230 nan 0.000 0.462 98 M N 5.004 124.639 119.600 0.058 0.000 2.528 98 M HA 0.526 5.002 4.480 -0.006 0.000 0.321 98 M C -0.456 175.844 176.300 0.001 0.000 1.153 98 M CA -0.553 54.765 55.300 0.030 0.000 0.951 98 M CB 2.122 34.741 32.600 0.033 0.000 1.705 98 M HN 0.347 nan 8.290 nan 0.000 0.451 99 I N 0.913 121.483 120.570 0.001 0.000 2.382 99 I HA 0.230 4.396 4.170 -0.006 0.000 0.286 99 I C 0.243 176.364 176.117 0.006 0.000 1.002 99 I CA -0.557 60.740 61.300 -0.004 0.000 1.135 99 I CB 1.835 39.831 38.000 -0.008 0.000 1.288 99 I HN 0.647 nan 8.210 nan 0.000 0.448 100 S N 6.498 122.202 115.700 0.008 0.000 2.411 100 S HA 0.372 4.838 4.470 -0.006 0.000 0.304 100 S C -0.352 174.282 174.600 0.056 0.000 1.098 100 S CA -0.485 57.729 58.200 0.023 0.000 1.068 100 S CB 0.030 63.233 63.200 0.004 0.000 1.032 100 S HN 0.359 nan 8.310 nan 0.000 0.511 101 V N 6.896 126.851 119.914 0.068 0.000 2.383 101 V HA 0.469 4.585 4.120 -0.006 0.000 0.275 101 V C -0.326 175.870 176.094 0.170 0.000 1.036 101 V CA -0.775 61.576 62.300 0.084 0.000 0.889 101 V CB 0.837 32.687 31.823 0.045 0.000 0.985 101 V HN 0.906 nan 8.190 nan 0.000 0.459 102 W N 5.967 127.240 121.300 -0.045 0.000 2.600 102 W HA 0.493 5.149 4.660 -0.007 0.000 0.325 102 W C -0.364 176.121 176.519 -0.057 0.000 1.034 102 W CA -1.385 55.936 57.345 -0.039 0.000 1.226 102 W CB 1.341 30.781 29.460 -0.033 0.000 1.379 102 W HN 0.516 nan 8.180 nan 0.000 0.466 103 N N 5.422 124.009 118.700 -0.189 0.000 2.482 103 N HA 0.075 4.811 4.740 -0.006 0.000 0.242 103 N C 1.090 176.149 175.510 -0.752 0.000 1.100 103 N CA -0.100 52.721 53.050 -0.381 0.000 0.946 103 N CB 0.518 38.936 38.487 -0.115 0.000 1.227 103 N HN 0.694 nan 8.380 nan 0.000 0.508 104 R N 1.658 121.506 120.500 -1.088 0.000 2.310 104 R HA 0.260 4.596 4.340 -0.006 0.000 0.202 104 R C 0.918 176.933 176.300 -0.475 0.000 0.933 104 R CA -0.196 55.214 56.100 -1.151 0.000 1.054 104 R CB 0.149 29.588 30.300 -1.436 0.000 0.985 104 R HN 0.310 nan 8.270 nan 0.000 0.489 105 G N 0.332 108.929 108.800 -0.338 0.000 2.702 105 G HA2 0.185 4.141 3.960 -0.006 0.000 0.254 105 G HA3 0.185 4.141 3.960 -0.006 0.000 0.254 105 G C -0.289 174.547 174.900 -0.106 0.000 1.380 105 G CA -0.607 44.378 45.100 -0.191 0.000 1.042 105 G HN 0.145 nan 8.290 nan 0.000 0.557 106 Q N -0.529 119.231 119.800 -0.068 0.000 2.217 106 Q HA 0.241 4.577 4.340 -0.006 0.000 0.217 106 Q C -0.658 175.337 176.000 -0.008 0.000 0.844 106 Q CA 0.150 55.935 55.803 -0.031 0.000 0.957 106 Q CB 1.061 29.782 28.738 -0.029 0.000 1.127 106 Q HN 0.379 nan 8.270 nan 0.000 0.503 107 D N -0.330 120.071 120.400 0.001 0.000 2.375 107 D HA 0.174 4.810 4.640 -0.006 0.000 0.247 107 D C -0.638 175.704 176.300 0.071 0.000 1.061 107 D CA -0.215 53.808 54.000 0.038 0.000 0.834 107 D CB 1.923 42.759 40.800 0.060 0.000 1.247 107 D HN -0.121 nan 8.370 nan 0.000 0.489 108 S N 1.653 117.393 115.700 0.067 0.000 2.563 108 S HA 0.204 4.670 4.470 -0.006 0.000 0.284 108 S C -0.639 174.049 174.600 0.147 0.000 1.331 108 S CA -0.001 58.251 58.200 0.085 0.000 1.047 108 S CB 0.067 63.294 63.200 0.045 0.000 0.859 108 S HN 0.364 nan 8.310 nan 0.000 0.514 109 F N 2.313 122.247 119.950 -0.027 0.000 2.569 109 F HA 0.421 4.944 4.527 -0.006 0.000 0.312 109 F C -0.366 175.405 175.800 -0.048 0.000 1.109 109 F CA -0.468 57.503 58.000 -0.049 0.000 0.919 109 F CB 1.875 40.838 39.000 -0.061 0.000 1.211 109 F HN 0.448 nan 8.300 nan 0.000 0.446 110 T N 7.082 121.228 114.554 -0.681 0.000 2.733 110 T HA 0.477 4.823 4.350 -0.006 0.000 0.294 110 T C 0.080 174.455 174.700 -0.541 0.000 0.956 110 T CA -0.264 61.564 62.100 -0.453 0.000 0.987 110 T CB 0.269 68.918 68.868 -0.364 0.000 0.920 110 T HN 0.357 nan 8.240 nan 0.000 0.470 111 I N 4.143 124.644 120.570 -0.115 0.000 2.337 111 I HA 0.161 4.327 4.170 -0.006 0.000 0.291 111 I C 0.658 176.741 176.117 -0.056 0.000 1.046 111 I CA -0.591 60.721 61.300 0.020 0.000 1.324 111 I CB 0.507 38.575 38.000 0.113 0.000 1.409 111 I HN 0.340 nan 8.210 nan 0.000 0.494 112 Q N 7.506 127.260 119.800 -0.076 0.000 2.230 112 Q HA 0.395 4.731 4.340 -0.006 0.000 0.248 112 Q C -2.321 173.637 176.000 -0.071 0.000 0.915 112 Q CA -1.985 53.776 55.803 -0.069 0.000 0.900 112 Q CB 1.268 29.961 28.738 -0.075 0.000 1.229 112 Q HN 0.290 nan 8.270 nan 0.000 0.439 113 P HA -0.030 nan 4.420 nan 0.000 0.264 113 P C 0.633 177.847 177.300 -0.144 0.000 1.183 113 P CA 1.054 64.077 63.100 -0.129 0.000 0.763 113 P CB 0.324 32.090 31.700 0.110 0.000 0.807 114 G N 1.600 110.108 108.800 -0.487 0.000 2.205 114 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.261 114 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.261 114 G C 0.243 175.084 174.900 -0.100 0.000 0.980 114 G CA 0.087 45.042 45.100 -0.240 0.000 0.632 114 G HN 0.642 nan 8.290 nan 0.000 0.533 115 E N 0.850 120.992 120.200 -0.096 0.000 2.384 115 E HA 0.367 4.713 4.350 -0.006 0.000 0.266 115 E C 0.659 177.240 176.600 -0.033 0.000 1.012 115 E CA -0.628 55.751 56.400 -0.034 0.000 0.901 115 E CB 0.247 29.941 29.700 -0.010 0.000 0.967 115 E HN 0.385 nan 8.360 nan 0.000 0.435 116 R N 4.829 125.325 120.500 -0.007 0.000 2.357 116 R HA 0.090 4.426 4.340 -0.006 0.000 0.330 116 R C 0.710 177.011 176.300 0.003 0.000 1.102 116 R CA 0.190 56.286 56.100 -0.006 0.000 0.974 116 R CB -0.112 30.190 30.300 0.004 0.000 1.002 116 R HN 0.597 nan 8.270 nan 0.000 0.463 117 I N -1.353 119.211 120.570 -0.010 0.000 4.181 117 I HA 0.428 4.595 4.170 -0.006 0.000 0.331 117 I C 0.514 176.617 176.117 -0.022 0.000 1.312 117 I CA -0.210 61.087 61.300 -0.006 0.000 1.146 117 I CB 0.690 38.691 38.000 0.002 0.000 1.074 117 I HN 0.369 nan 8.210 nan 0.000 0.402 118 A N 1.375 124.181 122.820 -0.023 0.000 2.557 118 A HA 0.787 5.103 4.320 -0.006 0.000 0.292 118 A C -1.569 175.998 177.584 -0.028 0.000 1.139 118 A CA -0.584 51.437 52.037 -0.026 0.000 0.665 118 A CB 1.209 20.193 19.000 -0.027 0.000 1.285 118 A HN 0.359 nan 8.150 nan 0.000 0.433 119 Q N -0.628 119.152 119.800 -0.033 0.000 2.501 119 Q HA 0.827 5.163 4.340 -0.006 0.000 0.288 119 Q C -1.290 174.674 176.000 -0.061 0.000 1.051 119 Q CA -0.788 54.991 55.803 -0.040 0.000 0.788 119 Q CB 2.076 30.801 28.738 -0.021 0.000 1.469 119 Q HN 0.885 nan 8.270 nan 0.000 0.416 120 M N 2.627 122.177 119.600 -0.082 0.000 2.326 120 M HA 0.576 5.052 4.480 -0.006 0.000 0.292 120 M C -1.773 174.435 176.300 -0.153 0.000 1.081 120 M CA -0.852 54.356 55.300 -0.153 0.000 0.919 120 M CB 2.212 34.689 32.600 -0.206 0.000 1.634 120 M HN 0.834 nan 8.290 nan 0.000 0.451 121 I N -0.184 120.270 120.570 -0.193 0.000 2.693 121 I HA 0.637 4.803 4.170 -0.006 0.000 0.303 121 I C -1.739 174.188 176.117 -0.317 0.000 1.025 121 I CA -0.703 60.539 61.300 -0.096 0.000 1.086 121 I CB 1.841 39.842 38.000 0.002 0.000 1.268 121 I HN 0.574 nan 8.210 nan 0.000 0.440 122 F N 4.489 124.488 119.950 0.082 0.000 2.411 122 F HA 0.619 5.141 4.527 -0.007 0.000 0.352 122 F C 0.078 175.903 175.800 0.042 0.000 1.123 122 F CA -0.746 57.290 58.000 0.061 0.000 1.044 122 F CB 2.031 41.075 39.000 0.073 0.000 1.135 122 F HN 0.410 nan 8.300 nan 0.000 0.461 123 V N 1.815 121.817 119.914 0.146 0.000 2.735 123 V HA 0.711 4.828 4.120 -0.006 0.000 0.310 123 V C -2.901 173.243 176.094 0.084 0.000 1.061 123 V CA -3.168 59.186 62.300 0.091 0.000 0.913 123 V CB 1.808 33.657 31.823 0.042 0.000 1.005 123 V HN 0.389 nan 8.190 nan 0.000 0.428 124 P HA 0.327 nan 4.420 nan 0.000 0.268 124 P C -0.411 176.909 177.300 0.034 0.000 1.205 124 P CA 0.145 63.273 63.100 0.046 0.000 0.771 124 P CB 0.911 32.631 31.700 0.032 0.000 0.858 125 V N 0.732 120.664 119.914 0.029 0.000 2.914 125 V HA 0.700 4.817 4.120 -0.006 0.000 0.314 125 V C -0.691 175.410 176.094 0.011 0.000 1.084 125 V CA -1.011 61.301 62.300 0.019 0.000 0.963 125 V CB 2.290 34.125 31.823 0.019 0.000 1.025 125 V HN 0.168 nan 8.190 nan 0.000 0.432 126 V N 2.738 122.654 119.914 0.004 0.000 2.495 126 V HA 0.470 4.586 4.120 -0.006 0.000 0.298 126 V C -0.208 175.875 176.094 -0.017 0.000 1.031 126 V CA -0.416 61.882 62.300 -0.004 0.000 0.871 126 V CB 1.583 33.405 31.823 -0.002 0.000 0.988 126 V HN 1.023 nan 8.190 nan 0.000 0.432 127 Q N 2.894 122.677 119.800 -0.028 0.000 2.322 127 Q HA 0.636 4.972 4.340 -0.006 0.000 0.256 127 Q C 0.000 175.951 176.000 -0.082 0.000 0.960 127 Q CA -0.305 55.465 55.803 -0.055 0.000 0.934 127 Q CB 1.725 30.434 28.738 -0.048 0.000 1.200 127 Q HN 0.904 nan 8.270 nan 0.000 0.435 128 A N 3.285 126.024 122.820 -0.135 0.000 2.363 128 A HA 0.212 4.528 4.320 -0.006 0.000 0.270 128 A C -0.366 177.035 177.584 -0.305 0.000 1.121 128 A CA -0.339 51.586 52.037 -0.186 0.000 0.800 128 A CB 0.563 19.440 19.000 -0.205 0.000 1.052 128 A HN 0.754 nan 8.150 nan 0.000 0.493 129 E N 2.641 122.724 120.200 -0.195 0.000 2.129 129 E HA 0.427 4.773 4.350 -0.006 0.000 0.268 129 E C -1.348 175.221 176.600 -0.053 0.000 0.900 129 E CA -0.341 55.958 56.400 -0.169 0.000 0.755 129 E CB 0.608 30.273 29.700 -0.059 0.000 1.117 129 E HN 0.588 nan 8.360 nan 0.000 0.410 130 F N 3.290 123.257 119.950 0.027 0.000 2.443 130 F HA 0.124 4.647 4.527 -0.006 0.000 0.353 130 F C 0.899 176.720 175.800 0.036 0.000 1.101 130 F CA -0.539 57.482 58.000 0.036 0.000 1.226 130 F CB 0.672 39.694 39.000 0.036 0.000 1.140 130 F HN 0.436 nan 8.300 nan 0.000 0.557 131 N N 4.072 122.931 118.700 0.264 0.000 2.564 131 N HA 0.294 5.031 4.740 -0.006 0.000 0.248 131 N C -1.371 174.211 175.510 0.120 0.000 0.986 131 N CA -0.571 52.570 53.050 0.152 0.000 0.921 131 N CB 0.645 39.207 38.487 0.124 0.000 1.136 131 N HN 0.353 nan 8.380 nan 0.000 0.509 132 L N 3.241 124.514 121.223 0.083 0.000 2.462 132 L HA 0.230 4.566 4.340 -0.006 0.000 0.272 132 L C 0.106 176.984 176.870 0.013 0.000 1.166 132 L CA -0.076 54.783 54.840 0.032 0.000 0.880 132 L CB 0.511 42.580 42.059 0.017 0.000 1.142 132 L HN 0.407 nan 8.230 nan 0.000 0.473 133 V N 0.398 120.298 119.914 -0.023 0.000 2.914 133 V HA 0.598 4.714 4.120 -0.006 0.000 0.314 133 V C 0.614 176.628 176.094 -0.134 0.000 1.084 133 V CA -0.737 61.529 62.300 -0.056 0.000 0.963 133 V CB 1.966 33.776 31.823 -0.021 0.000 1.025 133 V HN 0.620 nan 8.190 nan 0.000 0.432 134 E N 1.092 121.224 120.200 -0.114 0.000 2.107 134 E HA 0.085 4.432 4.350 -0.006 0.000 0.191 134 E C 0.130 176.604 176.600 -0.209 0.000 0.982 134 E CA 1.501 57.820 56.400 -0.135 0.000 0.809 134 E CB 0.189 29.840 29.700 -0.082 0.000 0.756 134 E HN 0.919 nan 8.360 nan 0.000 0.459 135 D N -2.016 118.258 120.400 -0.211 0.000 2.661 135 D HA 0.194 4.830 4.640 -0.006 0.000 0.228 135 D C -0.666 175.527 176.300 -0.179 0.000 1.210 135 D CA -0.547 53.302 54.000 -0.252 0.000 0.826 135 D CB 0.920 41.655 40.800 -0.108 0.000 1.542 135 D HN -0.061 nan 8.370 nan 0.000 0.447 152 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 152 Q HA 0.000 4.336 4.340 -0.006 0.000 0.214 152 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 152 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481