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 2qal_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.339 175.510 -0.285 0.000 1.280 3 N CA 0.000 52.950 53.050 -0.167 0.000 0.885 3 N CB 0.000 38.412 38.487 -0.124 0.000 1.341 4 Q N -0.080 119.527 119.800 -0.322 0.000 2.230 4 Q HA 0.413 4.753 4.340 -0.000 0.000 0.253 4 Q C -1.351 174.449 176.000 -0.334 0.000 0.919 4 Q CA -0.570 55.121 55.803 -0.186 0.000 0.908 4 Q CB 0.848 29.522 28.738 -0.107 0.000 1.245 4 Q HN 0.458 nan 8.270 nan 0.000 0.437 5 Y N 1.245 121.646 120.300 0.169 0.000 2.602 5 Y HA 0.464 5.014 4.550 -0.000 0.000 0.342 5 Y C -1.139 174.983 175.900 0.371 0.000 1.029 5 Y CA -0.923 57.309 58.100 0.220 0.000 1.080 5 Y CB 1.496 40.041 38.460 0.143 0.000 1.284 5 Y HN 0.615 nan 8.280 nan 0.000 0.485 6 Y N -0.170 120.329 120.300 0.331 0.000 2.477 6 Y HA 0.811 5.361 4.550 -0.000 0.000 0.347 6 Y C -0.768 175.145 175.900 0.021 0.000 0.981 6 Y CA -1.090 57.101 58.100 0.153 0.000 1.033 6 Y CB 2.213 40.773 38.460 0.168 0.000 1.245 6 Y HN 0.703 nan 8.280 nan 0.000 0.455 7 G N 3.016 111.150 108.800 -1.110 0.000 2.723 7 G HA2 0.405 4.365 3.960 -0.000 0.000 0.295 7 G HA3 0.405 4.365 3.960 -0.000 0.000 0.295 7 G C 0.060 174.299 174.900 -1.102 0.000 1.464 7 G CA -0.170 44.401 45.100 -0.883 0.000 1.012 7 G HN 0.895 nan 8.290 nan 0.000 0.522 8 T N 0.733 114.831 114.554 -0.760 0.000 2.536 8 T HA 0.422 4.772 4.350 -0.000 0.000 0.236 8 T C 1.430 176.011 174.700 -0.199 0.000 1.227 8 T CA 1.002 62.896 62.100 -0.343 0.000 1.505 8 T CB -0.842 67.994 68.868 -0.053 0.000 0.969 8 T HN 2.374 nan 8.240 nan 0.000 0.390 9 G N 1.927 110.698 108.800 -0.048 0.000 3.153 9 G HA2 0.155 4.115 3.960 -0.000 0.000 0.686 9 G HA3 0.155 4.115 3.960 -0.000 0.000 0.686 9 G C -0.482 174.499 174.900 0.135 0.000 0.995 9 G CA -0.356 44.836 45.100 0.153 0.000 0.783 9 G HN 1.142 nan 8.290 nan 0.000 0.551 10 R N 0.741 121.333 120.500 0.154 0.000 2.664 10 R HA 0.827 5.167 4.340 -0.000 0.000 0.260 10 R C -0.613 175.663 176.300 -0.040 0.000 1.062 10 R CA -1.089 55.034 56.100 0.039 0.000 0.902 10 R CB 1.330 31.656 30.300 0.043 0.000 1.258 10 R HN 1.559 nan 8.270 nan 0.000 0.465 11 R N 0.647 121.126 120.500 -0.035 0.000 2.604 11 R HA 0.393 4.733 4.340 -0.000 0.000 0.261 11 R C -1.261 175.022 176.300 -0.028 0.000 1.080 11 R CA -1.232 54.834 56.100 -0.057 0.000 0.917 11 R CB 1.462 31.707 30.300 -0.090 0.000 1.252 11 R HN 0.739 nan 8.270 nan 0.000 0.456 12 K N 2.338 122.722 120.400 -0.026 0.000 3.244 12 K HA -0.235 4.085 4.320 -0.000 0.000 0.270 12 K C -0.311 176.287 176.600 -0.004 0.000 1.016 12 K CA 1.075 57.353 56.287 -0.015 0.000 0.754 12 K CB -1.640 30.850 32.500 -0.017 0.000 1.326 12 K HN 1.348 nan 8.250 nan 0.000 0.465 13 S N -2.401 113.299 115.700 -0.001 0.000 3.587 13 S HA -0.240 4.230 4.470 -0.000 0.000 0.337 13 S C -0.118 174.491 174.600 0.016 0.000 1.119 13 S CA 1.175 59.379 58.200 0.008 0.000 0.976 13 S CB -1.206 61.999 63.200 0.008 0.000 0.922 13 S HN 0.618 nan 8.310 nan 0.000 0.503 14 S N 0.856 116.566 115.700 0.016 0.000 2.532 14 S HA 0.713 5.183 4.470 -0.000 0.000 0.318 14 S C 0.136 174.754 174.600 0.031 0.000 1.083 14 S CA 0.080 58.297 58.200 0.030 0.000 1.131 14 S CB 0.811 64.032 63.200 0.035 0.000 0.973 14 S HN 1.373 nan 8.310 nan 0.000 0.468 15 A N 3.913 126.752 122.820 0.032 0.000 2.320 15 A HA 0.802 5.122 4.320 -0.000 0.000 0.287 15 A C 0.285 177.881 177.584 0.020 0.000 1.181 15 A CA -0.341 51.713 52.037 0.029 0.000 0.831 15 A CB 0.366 19.384 19.000 0.029 0.000 1.102 15 A HN 1.075 nan 8.150 nan 0.000 0.513 16 A N 3.244 126.068 122.820 0.006 0.000 2.413 16 A HA 0.852 5.172 4.320 -0.000 0.000 0.307 16 A C -0.295 177.242 177.584 -0.078 0.000 1.087 16 A CA -0.843 51.175 52.037 -0.032 0.000 0.750 16 A CB 1.277 20.263 19.000 -0.022 0.000 1.296 16 A HN 0.817 nan 8.150 nan 0.000 0.423 17 R N 1.075 121.494 120.500 -0.135 0.000 2.483 17 R HA 0.557 4.897 4.340 -0.000 0.000 0.303 17 R C -1.517 174.559 176.300 -0.374 0.000 0.987 17 R CA -0.538 55.445 56.100 -0.195 0.000 0.881 17 R CB 1.945 32.211 30.300 -0.057 0.000 1.177 17 R HN 0.437 nan 8.270 nan 0.000 0.451 18 V N 2.982 122.577 119.914 -0.531 0.000 2.667 18 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 18 V C -0.706 175.129 176.094 -0.430 0.000 1.048 18 V CA -0.710 61.353 62.300 -0.395 0.000 0.928 18 V CB 1.721 33.380 31.823 -0.274 0.000 1.004 18 V HN 0.537 nan 8.190 nan 0.000 0.444 19 F N 3.194 123.198 119.950 0.091 0.000 2.691 19 F HA 0.520 5.047 4.527 -0.000 0.000 0.371 19 F C -0.109 175.771 175.800 0.134 0.000 1.159 19 F CA -0.946 57.162 58.000 0.179 0.000 1.174 19 F CB 0.981 40.138 39.000 0.263 0.000 1.419 19 F HN 0.204 nan 8.300 nan 0.000 0.514 20 I N 3.347 124.092 120.570 0.292 0.000 2.664 20 I HA 0.015 4.185 4.170 -0.000 0.000 0.284 20 I C 0.159 176.428 176.117 0.254 0.000 1.154 20 I CA 0.370 61.785 61.300 0.192 0.000 1.402 20 I CB 0.038 38.094 38.000 0.094 0.000 1.395 20 I HN 0.386 nan 8.210 nan 0.000 0.545 21 K N 8.893 129.371 120.400 0.130 0.000 2.482 21 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 21 K C -2.768 173.834 176.600 0.002 0.000 0.936 21 K CA -1.834 54.505 56.287 0.087 0.000 0.791 21 K CB 2.251 34.791 32.500 0.066 0.000 1.213 21 K HN 0.162 nan 8.250 nan 0.000 0.428 22 P HA 0.190 nan 4.420 nan 0.000 0.271 22 P C -0.574 176.709 177.300 -0.029 0.000 1.216 22 P CA 0.223 63.286 63.100 -0.061 0.000 0.771 22 P CB 0.915 32.585 31.700 -0.050 0.000 0.864 23 G N 3.545 112.328 108.800 -0.028 0.000 2.163 23 G HA2 0.067 4.027 3.960 -0.000 0.000 0.191 23 G HA3 0.067 4.027 3.960 -0.000 0.000 0.191 23 G C 0.327 175.221 174.900 -0.010 0.000 1.517 23 G CA -0.120 44.972 45.100 -0.014 0.000 1.024 23 G HN 0.710 nan 8.290 nan 0.000 0.664 24 N N 0.636 119.332 118.700 -0.006 0.000 1.405 24 N HA -0.284 4.456 4.740 -0.000 0.000 0.142 24 N C 1.214 176.723 175.510 -0.002 0.000 0.378 24 N CA 2.774 55.824 53.050 -0.002 0.000 1.141 24 N CB -0.925 37.562 38.487 0.001 0.000 1.420 24 N HN 2.322 nan 8.380 nan 0.000 0.427 25 G N 0.424 109.225 108.800 0.002 0.000 5.515 25 G HA2 0.249 4.209 3.960 -0.000 0.000 0.198 25 G HA3 0.249 4.209 3.960 -0.000 0.000 0.198 25 G C -0.471 174.435 174.900 0.011 0.000 0.858 25 G CA -0.377 44.725 45.100 0.004 0.000 0.634 25 G HN 0.531 nan 8.290 nan 0.000 0.290 26 K N 0.286 120.695 120.400 0.014 0.000 2.219 26 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 26 K C -0.382 176.236 176.600 0.030 0.000 1.008 26 K CA 0.110 56.409 56.287 0.021 0.000 0.928 26 K CB 1.284 33.797 32.500 0.021 0.000 0.983 26 K HN 0.187 nan 8.250 nan 0.000 0.484 27 I N 1.866 122.455 120.570 0.031 0.000 2.563 27 I HA 0.104 4.274 4.170 -0.000 0.000 0.281 27 I C -1.248 174.880 176.117 0.018 0.000 1.110 27 I CA -0.717 60.600 61.300 0.028 0.000 1.073 27 I CB 1.848 39.859 38.000 0.018 0.000 1.215 27 I HN 0.149 nan 8.210 nan 0.000 0.460 28 V N 6.907 126.847 119.914 0.043 0.000 2.326 28 V HA 0.469 4.589 4.120 -0.000 0.000 0.281 28 V C 0.166 176.216 176.094 -0.072 0.000 1.015 28 V CA -0.370 61.944 62.300 0.024 0.000 0.823 28 V CB 1.642 33.542 31.823 0.128 0.000 1.009 28 V HN 0.466 nan 8.190 nan 0.000 0.436 29 I N 3.777 124.222 120.570 -0.207 0.000 2.385 29 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 29 I C 0.961 176.785 176.117 -0.489 0.000 0.988 29 I CA -0.354 60.716 61.300 -0.383 0.000 1.265 29 I CB 0.772 38.465 38.000 -0.511 0.000 1.388 29 I HN 0.726 nan 8.210 nan 0.000 0.480 30 N N 5.229 123.647 118.700 -0.470 0.000 2.707 30 N HA -0.263 4.477 4.740 -0.000 0.000 0.253 30 N C 0.414 175.788 175.510 -0.226 0.000 0.998 30 N CA 0.681 53.505 53.050 -0.378 0.000 0.751 30 N CB -0.577 37.614 38.487 -0.493 0.000 0.920 30 N HN 0.732 nan 8.380 nan 0.000 0.539 31 Q N -2.119 117.614 119.800 -0.112 0.000 2.481 31 Q HA -0.293 4.047 4.340 -0.000 0.000 0.258 31 Q C -0.825 175.164 176.000 -0.020 0.000 0.961 31 Q CA 1.368 57.193 55.803 0.036 0.000 1.121 31 Q CB -0.295 28.473 28.738 0.050 0.000 1.503 31 Q HN 0.551 nan 8.270 nan 0.000 0.544 32 R N -0.488 119.953 120.500 -0.099 0.000 2.855 32 R HA 0.509 4.849 4.340 -0.000 0.000 0.266 32 R C -0.676 175.573 176.300 -0.085 0.000 1.034 32 R CA -0.108 55.941 56.100 -0.085 0.000 0.944 32 R CB 1.748 31.984 30.300 -0.108 0.000 1.219 32 R HN 0.126 nan 8.270 nan 0.000 0.474 33 S N 0.696 116.372 115.700 -0.039 0.000 2.572 33 S HA -0.003 4.467 4.470 -0.000 0.000 0.279 33 S C 1.302 175.877 174.600 -0.042 0.000 1.341 33 S CA -0.486 57.700 58.200 -0.023 0.000 1.043 33 S CB 0.622 63.824 63.200 0.004 0.000 0.887 33 S HN 0.541 nan 8.310 nan 0.000 0.516 34 L N 3.962 125.168 121.223 -0.028 0.000 2.043 34 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 34 L C 1.917 178.804 176.870 0.029 0.000 1.075 34 L CA 2.161 56.988 54.840 -0.021 0.000 0.752 34 L CB -0.930 41.143 42.059 0.023 0.000 0.891 34 L HN 0.785 nan 8.230 nan 0.000 0.432 35 E N -0.834 119.394 120.200 0.047 0.000 2.299 35 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 35 E C 1.921 178.562 176.600 0.069 0.000 0.998 35 E CA 0.425 56.869 56.400 0.073 0.000 0.851 35 E CB -0.167 29.568 29.700 0.057 0.000 0.795 35 E HN 0.465 nan 8.360 nan 0.000 0.492 36 Q N -1.255 118.576 119.800 0.052 0.000 2.431 36 Q HA 0.034 4.374 4.340 -0.000 0.000 0.210 36 Q C 0.209 176.283 176.000 0.123 0.000 0.958 36 Q CA 0.547 56.388 55.803 0.063 0.000 0.957 36 Q CB 0.094 28.858 28.738 0.042 0.000 1.007 36 Q HN 0.327 nan 8.270 nan 0.000 0.511 37 Y N -2.737 117.482 120.300 -0.134 0.000 2.844 37 Y HA 0.246 4.796 4.550 -0.000 0.000 0.256 37 Y C 0.432 176.270 175.900 -0.104 0.000 1.134 37 Y CA -0.017 57.920 58.100 -0.271 0.000 1.209 37 Y CB 0.811 38.904 38.460 -0.610 0.000 1.418 37 Y HN 0.071 nan 8.280 nan 0.000 0.459 38 F N 0.033 120.053 119.950 0.117 0.000 2.729 38 F HA 0.377 4.904 4.527 -0.000 0.000 0.315 38 F C 1.296 177.112 175.800 0.027 0.000 1.102 38 F CA -0.390 57.631 58.000 0.035 0.000 1.204 38 F CB 0.500 39.533 39.000 0.056 0.000 1.052 38 F HN 0.010 nan 8.300 nan 0.000 0.551 39 G N 0.800 109.712 108.800 0.187 0.000 2.321 39 G HA2 0.070 4.030 3.960 -0.000 0.000 0.237 39 G HA3 0.070 4.030 3.960 -0.000 0.000 0.237 39 G C 0.673 175.625 174.900 0.086 0.000 1.282 39 G CA 0.022 45.191 45.100 0.114 0.000 0.886 39 G HN 0.554 nan 8.290 nan 0.000 0.528 40 R N 0.146 120.685 120.500 0.066 0.000 3.758 40 R HA -0.171 4.169 4.340 -0.000 0.000 0.299 40 R C -0.122 176.200 176.300 0.037 0.000 1.182 40 R CA 1.664 57.790 56.100 0.043 0.000 0.809 40 R CB -1.363 28.957 30.300 0.034 0.000 1.249 40 R HN 0.798 nan 8.270 nan 0.000 0.497 41 E N -1.763 118.466 120.200 0.047 0.000 2.343 41 E HA 0.106 4.456 4.350 -0.000 0.000 0.270 41 E C 0.109 176.704 176.600 -0.008 0.000 0.895 41 E CA -0.361 56.050 56.400 0.018 0.000 0.767 41 E CB 1.716 31.434 29.700 0.031 0.000 1.248 41 E HN 0.056 nan 8.360 nan 0.000 0.440 42 T N 0.557 115.087 114.554 -0.040 0.000 3.320 42 T HA -0.026 4.324 4.350 -0.000 0.000 0.262 42 T C 0.992 175.628 174.700 -0.106 0.000 1.187 42 T CA 1.260 63.327 62.100 -0.055 0.000 1.038 42 T CB -0.321 68.514 68.868 -0.054 0.000 0.939 42 T HN 0.507 nan 8.240 nan 0.000 0.550 43 A N 2.023 124.748 122.820 -0.158 0.000 1.901 43 A HA 0.163 4.483 4.320 -0.000 0.000 0.210 43 A C 2.142 179.621 177.584 -0.175 0.000 1.208 43 A CA 0.485 52.309 52.037 -0.355 0.000 0.644 43 A CB -0.301 18.182 19.000 -0.862 0.000 0.863 43 A HN 0.669 nan 8.150 nan 0.000 0.454 44 R N 0.383 120.921 120.500 0.063 0.000 2.395 44 R HA -0.061 4.279 4.340 -0.000 0.000 0.202 44 R C 1.092 177.442 176.300 0.083 0.000 1.088 44 R CA 1.193 57.408 56.100 0.193 0.000 1.090 44 R CB -0.485 29.946 30.300 0.217 0.000 0.876 44 R HN 0.513 nan 8.270 nan 0.000 0.477 45 M N 0.442 120.054 119.600 0.019 0.000 2.557 45 M HA 0.002 4.482 4.480 -0.000 0.000 0.262 45 M C 2.379 178.672 176.300 -0.012 0.000 1.168 45 M CA 0.983 56.287 55.300 0.006 0.000 1.194 45 M CB -1.340 31.257 32.600 -0.005 0.000 1.311 45 M HN 0.116 nan 8.290 nan 0.000 0.489 46 V N 1.118 121.010 119.914 -0.037 0.000 2.392 46 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 46 V C 2.628 178.681 176.094 -0.067 0.000 1.059 46 V CA 2.033 64.297 62.300 -0.060 0.000 1.051 46 V CB -2.052 29.725 31.823 -0.076 0.000 0.658 46 V HN 0.336 nan 8.190 nan 0.000 0.455 47 V N 0.197 120.107 119.914 -0.008 0.000 2.392 47 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 47 V C 2.686 178.763 176.094 -0.028 0.000 1.059 47 V CA 2.428 64.735 62.300 0.013 0.000 1.051 47 V CB -1.317 30.572 31.823 0.110 0.000 0.658 47 V HN 0.521 nan 8.190 nan 0.000 0.455 48 R N -0.252 120.238 120.500 -0.016 0.000 2.240 48 R HA 0.086 4.426 4.340 -0.000 0.000 0.203 48 R C 2.401 178.671 176.300 -0.050 0.000 1.011 48 R CA 0.577 56.663 56.100 -0.022 0.000 1.007 48 R CB -0.372 29.930 30.300 0.004 0.000 0.911 48 R HN 0.610 nan 8.270 nan 0.000 0.468 49 Q N 1.077 120.827 119.800 -0.083 0.000 2.047 49 Q HA -0.184 4.156 4.340 -0.000 0.000 0.211 49 Q C -0.696 175.215 176.000 -0.149 0.000 1.005 49 Q CA 2.104 57.843 55.803 -0.107 0.000 0.866 49 Q CB -0.889 27.735 28.738 -0.189 0.000 0.938 49 Q HN 0.310 nan 8.270 nan 0.000 0.414 50 P HA -0.151 nan 4.420 nan 0.000 0.220 50 P C 1.122 178.386 177.300 -0.060 0.000 1.148 50 P CA 1.266 64.235 63.100 -0.219 0.000 0.803 50 P CB -0.019 31.517 31.700 -0.273 0.000 0.782 51 L N -0.019 121.172 121.223 -0.053 0.000 2.084 51 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 51 L C 2.608 179.483 176.870 0.008 0.000 1.074 51 L CA 1.153 55.983 54.840 -0.016 0.000 0.757 51 L CB -1.217 40.831 42.059 -0.018 0.000 0.918 51 L HN -0.147 nan 8.230 nan 0.000 0.444 52 E N 0.565 120.771 120.200 0.009 0.000 2.331 52 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 52 E C 2.043 178.670 176.600 0.045 0.000 1.008 52 E CA 0.827 57.243 56.400 0.026 0.000 0.843 52 E CB -0.079 29.636 29.700 0.026 0.000 0.761 52 E HN 0.367 nan 8.360 nan 0.000 0.507 53 L N 0.757 122.017 121.223 0.061 0.000 2.446 53 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 53 L C 1.184 178.097 176.870 0.072 0.000 1.116 53 L CA 0.963 55.859 54.840 0.094 0.000 0.844 53 L CB 0.338 42.506 42.059 0.181 0.000 0.970 53 L HN -0.039 nan 8.230 nan 0.000 0.457 54 V N -2.276 117.671 119.914 0.055 0.000 2.864 54 V HA 0.413 4.533 4.120 -0.000 0.000 0.378 54 V C -1.225 174.894 176.094 0.041 0.000 1.346 54 V CA -1.136 61.194 62.300 0.049 0.000 1.328 54 V CB -0.009 31.848 31.823 0.056 0.000 1.361 54 V HN 0.331 nan 8.190 nan 0.000 0.641 55 D N 0.277 120.697 120.400 0.034 0.000 10.695 55 D HA -0.057 4.583 4.640 -0.000 0.000 0.330 55 D C -0.704 175.608 176.300 0.020 0.000 3.085 55 D CA 0.956 54.972 54.000 0.027 0.000 2.708 55 D CB -0.116 40.703 40.800 0.031 0.000 1.181 55 D HN 0.570 nan 8.370 nan 0.000 0.923 56 M N 0.373 119.981 119.600 0.014 0.000 3.767 56 M HA 0.451 4.931 4.480 -0.000 0.000 0.327 56 M C 0.391 176.696 176.300 0.008 0.000 1.529 56 M CA -0.140 55.164 55.300 0.007 0.000 0.871 56 M CB 0.913 33.516 32.600 0.004 0.000 2.008 56 M HN 0.705 nan 8.290 nan 0.000 0.485 57 V N -0.090 119.828 119.914 0.007 0.000 0.417 57 V HA -0.295 3.825 4.120 -0.000 0.000 0.090 57 V C 0.652 176.750 176.094 0.007 0.000 2.688 57 V CA 2.385 64.691 62.300 0.009 0.000 3.781 57 V CB -1.654 30.176 31.823 0.011 0.000 1.055 57 V HN 0.908 nan 8.190 nan 0.000 1.103 58 E N -1.216 118.989 120.200 0.007 0.000 2.887 58 E HA 0.282 4.632 4.350 -0.000 0.000 0.206 58 E C 1.035 177.639 176.600 0.006 0.000 0.983 58 E CA -0.145 56.259 56.400 0.007 0.000 1.141 58 E CB 1.085 30.791 29.700 0.010 0.000 1.061 58 E HN 0.628 nan 8.360 nan 0.000 0.468 59 K N 0.694 121.094 120.400 0.000 0.000 2.309 59 K HA 0.300 4.620 4.320 -0.000 0.000 0.210 59 K C 0.817 177.398 176.600 -0.032 0.000 1.114 59 K CA 0.709 56.992 56.287 -0.006 0.000 0.912 59 K CB 0.692 33.190 32.500 -0.003 0.000 1.198 59 K HN 0.192 nan 8.250 nan 0.000 0.471 60 L N -0.950 120.252 121.223 -0.035 0.000 3.079 60 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 60 L C -2.454 174.405 176.870 -0.019 0.000 1.026 60 L CA -1.302 53.511 54.840 -0.045 0.000 0.963 60 L CB 1.488 43.485 42.059 -0.103 0.000 1.526 60 L HN -0.060 nan 8.230 nan 0.000 0.397 61 D N 1.110 121.508 120.400 -0.004 0.000 2.646 61 D HA 0.703 5.343 4.640 -0.000 0.000 0.245 61 D C -0.935 175.400 176.300 0.059 0.000 1.099 61 D CA -0.446 53.568 54.000 0.023 0.000 0.849 61 D CB 2.102 42.916 40.800 0.022 0.000 1.448 61 D HN 0.571 nan 8.370 nan 0.000 0.489 62 L N 0.395 121.669 121.223 0.084 0.000 2.303 62 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 62 L C -0.773 176.241 176.870 0.239 0.000 1.011 62 L CA -1.139 53.793 54.840 0.153 0.000 0.818 62 L CB 0.272 42.389 42.059 0.096 0.000 1.326 62 L HN 0.528 nan 8.230 nan 0.000 0.435 63 Y N 1.979 122.394 120.300 0.191 0.000 2.417 63 Y HA 0.577 5.127 4.550 -0.000 0.000 0.336 63 Y C -0.399 175.604 175.900 0.171 0.000 0.961 63 Y CA -1.264 56.963 58.100 0.212 0.000 1.215 63 Y CB 0.638 39.299 38.460 0.335 0.000 1.120 63 Y HN 0.413 nan 8.280 nan 0.000 0.499 64 I N 4.820 125.269 120.570 -0.202 0.000 2.396 64 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 64 I C 0.084 175.904 176.117 -0.496 0.000 0.999 64 I CA 0.073 61.191 61.300 -0.302 0.000 1.310 64 I CB 1.526 39.399 38.000 -0.211 0.000 1.404 64 I HN 0.529 nan 8.210 nan 0.000 0.496 65 T N 5.092 119.422 114.554 -0.373 0.000 3.160 65 T HA 0.332 4.682 4.350 -0.000 0.000 0.346 65 T C -0.709 173.884 174.700 -0.179 0.000 1.027 65 T CA -0.316 61.597 62.100 -0.312 0.000 1.287 65 T CB 0.721 69.431 68.868 -0.262 0.000 0.997 65 T HN 0.372 nan 8.240 nan 0.000 0.518 66 V N 3.537 123.354 119.914 -0.162 0.000 2.732 66 V HA 0.974 5.094 4.120 -0.000 0.000 0.310 66 V C -1.421 174.664 176.094 -0.016 0.000 1.053 66 V CA -0.525 61.737 62.300 -0.063 0.000 0.957 66 V CB 1.728 33.545 31.823 -0.010 0.000 1.018 66 V HN 0.889 nan 8.190 nan 0.000 0.452 67 K N 2.983 123.398 120.400 0.025 0.000 2.607 67 K HA 0.807 5.127 4.320 -0.000 0.000 0.287 67 K C -0.465 176.165 176.600 0.049 0.000 0.996 67 K CA -0.012 56.301 56.287 0.045 0.000 0.876 67 K CB 0.842 33.356 32.500 0.024 0.000 1.496 67 K HN 1.991 nan 8.250 nan 0.000 0.415 68 G N -0.275 108.555 108.800 0.051 0.000 2.977 68 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 68 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 68 G C 0.455 175.383 174.900 0.046 0.000 1.088 68 G CA 0.223 45.348 45.100 0.041 0.000 0.845 68 G HN 2.182 nan 8.290 nan 0.000 0.565 69 G N 0.584 109.406 108.800 0.038 0.000 2.545 69 G HA2 0.608 4.568 3.960 -0.000 0.000 0.211 69 G HA3 0.608 4.568 3.960 -0.000 0.000 0.211 69 G C 1.037 175.957 174.900 0.034 0.000 1.167 69 G CA 1.037 46.157 45.100 0.034 0.000 1.151 69 G HN 2.944 nan 8.290 nan 0.000 0.581 70 G N -1.931 106.892 108.800 0.039 0.000 2.706 70 G HA2 0.664 4.624 3.960 -0.000 0.000 0.307 70 G HA3 0.664 4.624 3.960 -0.000 0.000 0.307 70 G C 0.709 175.634 174.900 0.041 0.000 1.307 70 G CA 0.403 45.520 45.100 0.028 0.000 0.790 70 G HN 0.983 nan 8.290 nan 0.000 0.503 71 I N 1.221 121.792 120.570 0.002 0.000 2.045 71 I HA -0.154 4.016 4.170 -0.000 0.000 0.233 71 I C 3.214 179.249 176.117 -0.136 0.000 1.048 71 I CA 2.722 64.004 61.300 -0.031 0.000 1.313 71 I CB -0.682 37.268 38.000 -0.085 0.000 1.043 71 I HN 0.553 nan 8.210 nan 0.000 0.393 72 S N 0.556 116.171 115.700 -0.141 0.000 2.400 72 S HA -0.133 4.337 4.470 -0.000 0.000 0.232 72 S C 2.197 176.743 174.600 -0.090 0.000 1.025 72 S CA 1.090 59.198 58.200 -0.154 0.000 0.993 72 S CB -1.596 61.541 63.200 -0.105 0.000 0.808 72 S HN 0.514 nan 8.310 nan 0.000 0.478 73 G N 1.069 109.848 108.800 -0.035 0.000 2.453 73 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 73 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 73 G C 1.465 176.392 174.900 0.045 0.000 1.201 73 G CA 0.928 46.029 45.100 0.002 0.000 0.784 73 G HN 0.502 nan 8.290 nan 0.000 0.545 74 Q N 0.496 120.369 119.800 0.122 0.000 1.985 74 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 74 Q C 2.956 179.109 176.000 0.255 0.000 0.996 74 Q CA 2.247 58.205 55.803 0.258 0.000 0.851 74 Q CB -0.768 28.290 28.738 0.534 0.000 0.921 74 Q HN 0.420 nan 8.270 nan 0.000 0.418 75 A N -0.014 122.909 122.820 0.172 0.000 1.869 75 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 75 A C 2.304 179.895 177.584 0.011 0.000 1.203 75 A CA 2.252 54.294 52.037 0.009 0.000 0.638 75 A CB -1.700 16.997 19.000 -0.506 0.000 0.831 75 A HN 0.555 nan 8.150 nan 0.000 0.450 76 G N -0.971 107.807 108.800 -0.037 0.000 2.440 76 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.218 76 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.218 76 G C 1.770 176.673 174.900 0.005 0.000 1.154 76 G CA 1.822 46.905 45.100 -0.028 0.000 0.767 76 G HN 0.931 nan 8.290 nan 0.000 0.552 77 A N 1.068 123.903 122.820 0.027 0.000 1.851 77 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 77 A C 2.415 180.033 177.584 0.057 0.000 1.195 77 A CA 1.553 53.617 52.037 0.044 0.000 0.622 77 A CB -0.507 18.521 19.000 0.047 0.000 0.831 77 A HN 0.379 nan 8.150 nan 0.000 0.444 78 I N -0.945 119.656 120.570 0.052 0.000 2.151 78 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 78 I C 2.722 178.830 176.117 -0.015 0.000 1.080 78 I CA 1.930 63.239 61.300 0.015 0.000 1.339 78 I CB -0.452 37.584 38.000 0.060 0.000 1.039 78 I HN 0.362 nan 8.210 nan 0.000 0.409 79 R N -0.059 120.435 120.500 -0.010 0.000 2.117 79 R HA -0.273 4.066 4.340 -0.000 0.000 0.243 79 R C 2.410 178.676 176.300 -0.058 0.000 1.143 79 R CA 1.999 58.053 56.100 -0.077 0.000 0.968 79 R CB -0.373 29.859 30.300 -0.112 0.000 0.863 79 R HN 0.435 nan 8.270 nan 0.000 0.444 80 H N -0.875 118.133 119.070 -0.102 0.000 2.299 80 H HA 0.010 4.566 4.556 -0.000 0.000 0.302 80 H C 1.880 177.145 175.328 -0.106 0.000 1.078 80 H CA 2.024 58.023 56.048 -0.081 0.000 1.323 80 H CB -0.697 29.036 29.762 -0.049 0.000 1.381 80 H HN 0.312 nan 8.280 nan 0.000 0.498 81 G N 0.810 109.537 108.800 -0.123 0.000 2.476 81 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 81 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 81 G C 1.821 176.565 174.900 -0.259 0.000 1.164 81 G CA 1.355 46.297 45.100 -0.263 0.000 0.768 81 G HN 0.451 nan 8.290 nan 0.000 0.560 82 I N 0.167 120.627 120.570 -0.183 0.000 2.039 82 I HA -0.236 3.934 4.170 -0.000 0.000 0.233 82 I C 2.956 178.986 176.117 -0.145 0.000 1.040 82 I CA 1.883 63.095 61.300 -0.148 0.000 1.308 82 I CB -0.910 37.019 38.000 -0.119 0.000 1.035 82 I HN 0.236 nan 8.210 nan 0.000 0.392 83 T N 0.829 115.294 114.554 -0.149 0.000 2.760 83 T HA -0.215 4.134 4.350 -0.000 0.000 0.269 83 T C 2.067 176.697 174.700 -0.117 0.000 1.047 83 T CA 1.547 63.582 62.100 -0.107 0.000 1.139 83 T CB -0.145 68.675 68.868 -0.079 0.000 0.855 83 T HN 0.193 nan 8.240 nan 0.000 0.471 84 R N 0.425 120.799 120.500 -0.210 0.000 2.061 84 R HA 0.067 4.407 4.340 -0.000 0.000 0.230 84 R C 2.847 179.064 176.300 -0.139 0.000 1.140 84 R CA 1.449 57.413 56.100 -0.226 0.000 0.940 84 R CB -1.174 28.912 30.300 -0.358 0.000 0.839 84 R HN 0.493 nan 8.270 nan 0.000 0.429 85 A N 1.350 124.078 122.820 -0.153 0.000 1.978 85 A HA -0.162 4.157 4.320 -0.000 0.000 0.220 85 A C 2.171 179.722 177.584 -0.054 0.000 1.170 85 A CA 1.138 53.132 52.037 -0.071 0.000 0.636 85 A CB -0.494 18.464 19.000 -0.071 0.000 0.810 85 A HN 0.130 nan 8.150 nan 0.000 0.448 86 L N -0.737 120.442 121.223 -0.073 0.000 2.051 86 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 86 L C 2.613 179.456 176.870 -0.046 0.000 1.076 86 L CA 2.255 57.064 54.840 -0.052 0.000 0.758 86 L CB -0.663 41.382 42.059 -0.024 0.000 0.890 86 L HN 0.577 nan 8.230 nan 0.000 0.433 87 M N -0.815 118.763 119.600 -0.037 0.000 2.195 87 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 87 M C 1.994 178.285 176.300 -0.015 0.000 1.066 87 M CA 1.810 57.095 55.300 -0.025 0.000 1.089 87 M CB -0.277 32.315 32.600 -0.014 0.000 1.377 87 M HN 0.404 nan 8.290 nan 0.000 0.411 88 E N -0.782 119.425 120.200 0.012 0.000 2.051 88 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 88 E C 1.832 178.450 176.600 0.030 0.000 0.991 88 E CA 1.646 58.114 56.400 0.114 0.000 0.799 88 E CB -0.580 29.318 29.700 0.330 0.000 0.748 88 E HN 0.638 nan 8.360 nan 0.000 0.449 89 Y N 1.313 121.291 120.300 -0.536 0.000 2.352 89 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 89 Y C -0.027 175.739 175.900 -0.223 0.000 1.136 89 Y CA 1.233 58.911 58.100 -0.703 0.000 1.227 89 Y CB 0.490 38.374 38.460 -0.959 0.000 0.991 89 Y HN -0.152 nan 8.280 nan 0.000 0.545 90 D N -0.360 119.875 120.400 -0.276 0.000 2.333 90 D HA 0.070 4.710 4.640 -0.000 0.000 0.225 90 D C -0.125 176.104 176.300 -0.119 0.000 1.345 90 D CA -0.178 53.660 54.000 -0.270 0.000 0.971 90 D CB 0.483 41.065 40.800 -0.363 0.000 1.451 90 D HN 0.067 nan 8.370 nan 0.000 0.561 91 E N 1.268 121.421 120.200 -0.078 0.000 2.516 91 E HA -0.002 4.348 4.350 -0.000 0.000 0.199 91 E C 0.692 177.271 176.600 -0.035 0.000 1.069 91 E CA 0.353 56.730 56.400 -0.038 0.000 0.876 91 E CB 0.489 30.178 29.700 -0.018 0.000 0.843 91 E HN 0.326 nan 8.360 nan 0.000 0.530 92 S N 0.177 115.846 115.700 -0.052 0.000 2.387 92 S HA -0.082 4.388 4.470 -0.000 0.000 0.221 92 S C 1.722 176.306 174.600 -0.026 0.000 1.041 92 S CA 0.345 58.522 58.200 -0.039 0.000 0.959 92 S CB 0.040 63.211 63.200 -0.049 0.000 0.843 92 S HN 0.242 nan 8.310 nan 0.000 0.488 93 L N 1.116 122.321 121.223 -0.029 0.000 2.447 93 L HA 0.110 4.450 4.340 -0.000 0.000 0.225 93 L C 1.904 178.782 176.870 0.014 0.000 1.148 93 L CA 1.159 55.996 54.840 -0.004 0.000 0.808 93 L CB -0.957 41.104 42.059 0.003 0.000 0.928 93 L HN -0.005 nan 8.230 nan 0.000 0.448 94 R N 0.543 121.047 120.500 0.006 0.000 2.082 94 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 94 R C 2.524 178.833 176.300 0.016 0.000 1.136 94 R CA 1.603 57.713 56.100 0.018 0.000 0.935 94 R CB -1.183 29.122 30.300 0.007 0.000 0.842 94 R HN 0.619 nan 8.270 nan 0.000 0.430 95 S N 0.774 116.475 115.700 0.002 0.000 2.399 95 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 95 S C 1.631 176.222 174.600 -0.015 0.000 1.063 95 S CA 1.782 59.977 58.200 -0.007 0.000 1.070 95 S CB -0.005 63.189 63.200 -0.010 0.000 0.904 95 S HN 0.292 nan 8.310 nan 0.000 0.456 96 E N 1.146 121.343 120.200 -0.005 0.000 2.051 96 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 96 E C 2.286 178.873 176.600 -0.022 0.000 0.979 96 E CA 0.858 57.250 56.400 -0.014 0.000 0.803 96 E CB -0.763 28.942 29.700 0.009 0.000 0.761 96 E HN 0.559 nan 8.360 nan 0.000 0.451 97 L N 0.645 121.902 121.223 0.056 0.000 2.012 97 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 97 L C 2.845 179.711 176.870 -0.007 0.000 1.073 97 L CA 1.635 56.584 54.840 0.180 0.000 0.748 97 L CB -0.576 41.633 42.059 0.250 0.000 0.891 97 L HN 0.094 nan 8.230 nan 0.000 0.431 98 R N 1.196 121.693 120.500 -0.005 0.000 2.081 98 R HA -0.208 4.132 4.340 -0.000 0.000 0.235 98 R C 2.382 178.602 176.300 -0.133 0.000 1.131 98 R CA 1.660 57.736 56.100 -0.039 0.000 0.960 98 R CB -0.187 30.109 30.300 -0.005 0.000 0.856 98 R HN 0.222 nan 8.270 nan 0.000 0.436 99 K N -0.056 120.265 120.400 -0.132 0.000 2.286 99 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 99 K C 0.906 177.360 176.600 -0.243 0.000 1.045 99 K CA 1.547 57.747 56.287 -0.144 0.000 0.935 99 K CB -0.060 32.378 32.500 -0.103 0.000 0.737 99 K HN 0.307 nan 8.250 nan 0.000 0.460 100 A N 0.431 122.978 122.820 -0.454 0.000 2.460 100 A HA 0.324 4.644 4.320 -0.000 0.000 0.258 100 A C 0.578 177.643 177.584 -0.866 0.000 1.300 100 A CA 0.257 51.858 52.037 -0.725 0.000 0.913 100 A CB -0.060 18.292 19.000 -1.080 0.000 1.031 100 A HN 0.405 nan 8.150 nan 0.000 0.512 101 G N -0.775 107.751 108.800 -0.456 0.000 2.367 101 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.295 101 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.295 101 G C 0.212 175.123 174.900 0.018 0.000 1.019 101 G CA 0.624 45.610 45.100 -0.189 0.000 1.224 101 G HN 0.538 nan 8.290 nan 0.000 0.510 102 F N -0.894 119.078 119.950 0.037 0.000 2.463 102 F HA 0.046 4.573 4.527 -0.000 0.000 0.271 102 F C 2.576 178.454 175.800 0.132 0.000 0.888 102 F CA 0.231 58.272 58.000 0.068 0.000 1.149 102 F CB -0.350 38.676 39.000 0.044 0.000 1.071 102 F HN 0.305 nan 8.300 nan 0.000 0.802 103 V N 0.024 120.113 119.914 0.293 0.000 2.453 103 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 103 V C 1.253 177.519 176.094 0.286 0.000 1.068 103 V CA 1.542 63.969 62.300 0.212 0.000 1.070 103 V CB -2.036 29.854 31.823 0.110 0.000 0.664 103 V HN 0.438 nan 8.190 nan 0.000 0.461 104 T N -0.201 114.468 114.554 0.191 0.000 2.795 104 T HA 0.261 4.610 4.350 -0.000 0.000 0.314 104 T C 0.138 174.863 174.700 0.042 0.000 1.069 104 T CA -0.474 61.694 62.100 0.113 0.000 1.071 104 T CB 0.929 69.828 68.868 0.051 0.000 0.988 104 T HN 0.573 nan 8.240 nan 0.000 0.543 105 R N 1.371 121.840 120.500 -0.053 0.000 2.439 105 R HA 0.215 4.555 4.340 -0.000 0.000 0.310 105 R C -1.258 174.966 176.300 -0.126 0.000 0.955 105 R CA -0.658 55.307 56.100 -0.226 0.000 0.853 105 R CB 1.163 31.365 30.300 -0.162 0.000 1.171 105 R HN 0.743 nan 8.270 nan 0.000 0.449 106 D N 3.442 123.760 120.400 -0.137 0.000 2.380 106 D HA 0.024 4.664 4.640 -0.000 0.000 0.270 106 D C 0.939 177.203 176.300 -0.060 0.000 1.363 106 D CA 0.320 54.275 54.000 -0.076 0.000 1.057 106 D CB 0.790 41.549 40.800 -0.068 0.000 1.096 106 D HN 0.557 nan 8.370 nan 0.000 0.524 107 A N 4.588 127.383 122.820 -0.041 0.000 2.248 107 A HA -0.135 4.185 4.320 -0.000 0.000 0.210 107 A C 0.944 178.514 177.584 -0.023 0.000 1.174 107 A CA 0.285 52.305 52.037 -0.028 0.000 0.750 107 A CB -0.134 18.855 19.000 -0.018 0.000 0.780 107 A HN 0.424 nan 8.150 nan 0.000 0.478 108 R N 0.456 120.941 120.500 -0.025 0.000 2.484 108 R HA 0.268 4.608 4.340 -0.000 0.000 0.293 108 R C -0.424 175.864 176.300 -0.019 0.000 1.023 108 R CA 0.234 56.322 56.100 -0.020 0.000 1.037 108 R CB 0.203 30.490 30.300 -0.021 0.000 0.951 108 R HN 0.255 nan 8.270 nan 0.000 0.418 109 Q N 1.828 121.620 119.800 -0.014 0.000 2.353 109 Q HA 0.179 4.519 4.340 -0.000 0.000 0.275 109 Q C -0.971 175.024 176.000 -0.009 0.000 1.029 109 Q CA -0.885 54.911 55.803 -0.012 0.000 0.848 109 Q CB 2.596 31.328 28.738 -0.009 0.000 1.390 109 Q HN 0.450 nan 8.270 nan 0.000 0.401 110 V N 2.813 122.723 119.914 -0.008 0.000 2.752 110 V HA -0.131 3.989 4.120 -0.000 0.000 0.306 110 V C 0.512 176.603 176.094 -0.004 0.000 1.099 110 V CA 1.082 63.379 62.300 -0.006 0.000 1.240 110 V CB 0.325 32.145 31.823 -0.005 0.000 0.887 110 V HN 0.620 nan 8.190 nan 0.000 0.499 111 E N 4.234 124.432 120.200 -0.004 0.000 2.249 111 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 111 E C 0.105 176.704 176.600 -0.002 0.000 1.016 111 E CA -0.704 55.694 56.400 -0.003 0.000 0.830 111 E CB 0.844 30.542 29.700 -0.003 0.000 1.081 111 E HN 0.680 nan 8.360 nan 0.000 0.395 112 R N 2.349 122.849 120.500 -0.001 0.000 2.570 112 R HA 0.030 4.370 4.340 -0.000 0.000 0.277 112 R C 0.077 176.377 176.300 -0.000 0.000 1.039 112 R CA -0.215 55.884 56.100 -0.000 0.000 1.065 112 R CB 0.454 30.754 30.300 0.000 0.000 0.964 112 R HN 0.239 nan 8.270 nan 0.000 0.428 113 K N 3.874 124.275 120.400 0.000 0.000 2.351 113 K HA -0.007 4.313 4.320 -0.000 0.000 0.287 113 K C -0.641 175.960 176.600 0.001 0.000 1.068 113 K CA 0.027 56.314 56.287 0.001 0.000 0.998 113 K CB 0.428 32.929 32.500 0.001 0.000 0.968 113 K HN 0.517 nan 8.250 nan 0.000 0.464 114 K N 1.951 122.351 120.400 0.000 0.000 2.276 114 K HA 0.032 4.352 4.320 -0.000 0.000 0.259 114 K C 0.097 176.697 176.600 0.001 0.000 1.001 114 K CA -0.525 55.762 56.287 -0.000 0.000 0.927 114 K CB 1.030 33.529 32.500 -0.001 0.000 0.969 114 K HN 0.350 nan 8.250 nan 0.000 0.490 115 V N 1.471 121.385 119.914 0.000 0.000 2.775 115 V HA 0.324 4.444 4.120 -0.000 0.000 0.299 115 V C 1.159 177.253 176.094 0.001 0.000 1.062 115 V CA 1.639 63.940 62.300 0.001 0.000 1.063 115 V CB 0.444 32.267 31.823 0.000 0.000 0.994 115 V HN 1.029 nan 8.190 nan 0.000 0.483 116 G N 4.293 113.094 108.800 0.002 0.000 2.579 116 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.222 116 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.222 116 G C 0.271 175.174 174.900 0.005 0.000 1.201 116 G CA 0.318 45.420 45.100 0.003 0.000 0.710 116 G HN 0.824 nan 8.290 nan 0.000 0.516 117 L N -0.512 120.713 121.223 0.004 0.000 2.598 117 L HA 0.521 4.861 4.340 -0.000 0.000 0.202 117 L C 2.081 178.956 176.870 0.008 0.000 1.190 117 L CA 0.059 54.903 54.840 0.006 0.000 0.869 117 L CB 0.076 42.137 42.059 0.004 0.000 1.529 117 L HN 0.245 nan 8.230 nan 0.000 0.520 118 R N -0.236 120.269 120.500 0.009 0.000 2.469 118 R HA 0.158 4.498 4.340 -0.000 0.000 0.250 118 R C 0.124 176.427 176.300 0.006 0.000 0.909 118 R CA 0.266 56.371 56.100 0.008 0.000 1.050 118 R CB 0.745 31.051 30.300 0.011 0.000 1.256 118 R HN 0.534 nan 8.270 nan 0.000 0.550 119 K N -0.267 120.136 120.400 0.005 0.000 3.438 119 K HA 0.117 4.437 4.320 -0.000 0.000 0.171 119 K C -0.476 176.125 176.600 0.002 0.000 1.154 119 K CA 0.665 56.954 56.287 0.003 0.000 0.728 119 K CB 0.318 32.819 32.500 0.003 0.000 0.956 119 K HN 0.098 nan 8.250 nan 0.000 0.529 120 A N 0.734 123.555 122.820 0.002 0.000 4.414 120 A HA -0.293 4.027 4.320 -0.000 0.000 0.259 120 A C 1.188 178.772 177.584 0.000 0.000 0.774 120 A CA 2.028 54.065 52.037 0.000 0.000 1.184 120 A CB -0.759 18.241 19.000 -0.001 0.000 1.070 120 A HN 0.632 nan 8.150 nan 0.000 0.747 121 R N -2.595 117.906 120.500 0.001 0.000 3.001 121 R HA 0.116 4.456 4.340 -0.000 0.000 0.160 121 R C 0.789 177.091 176.300 0.005 0.000 0.830 121 R CA 0.282 56.383 56.100 0.002 0.000 1.363 121 R CB -0.173 30.128 30.300 0.001 0.000 1.669 121 R HN 0.510 nan 8.270 nan 0.000 0.553 122 R N 3.226 123.730 120.500 0.006 0.000 2.561 122 R HA -0.015 4.325 4.340 -0.000 0.000 0.347 122 R C -0.402 175.906 176.300 0.014 0.000 0.916 122 R CA 0.492 56.598 56.100 0.010 0.000 1.063 122 R CB 0.107 30.413 30.300 0.009 0.000 0.916 122 R HN -0.094 nan 8.270 nan 0.000 0.410 123 R N 6.652 127.163 120.500 0.018 0.000 2.202 123 R HA 0.226 4.566 4.340 -0.000 0.000 0.334 123 R C -1.958 174.366 176.300 0.040 0.000 1.036 123 R CA -1.770 54.345 56.100 0.024 0.000 0.878 123 R CB 1.089 31.402 30.300 0.021 0.000 1.067 123 R HN 0.637 nan 8.270 nan 0.000 0.457 124 P HA -0.060 nan 4.420 nan 0.000 0.264 124 P C -0.486 176.865 177.300 0.086 0.000 1.193 124 P CA -0.049 63.081 63.100 0.050 0.000 0.763 124 P CB 0.528 32.253 31.700 0.041 0.000 0.810 125 Q N 2.372 122.220 119.800 0.080 0.000 2.349 125 Q HA 0.003 4.343 4.340 -0.000 0.000 0.287 125 Q C 0.170 176.257 176.000 0.145 0.000 1.044 125 Q CA 0.064 55.934 55.803 0.111 0.000 0.918 125 Q CB -0.014 28.744 28.738 0.032 0.000 1.242 125 Q HN 0.607 nan 8.270 nan 0.000 0.405 126 F N 0.998 120.947 119.950 -0.001 0.000 2.678 126 F HA 0.109 4.636 4.527 -0.000 0.000 0.291 126 F C 1.404 177.203 175.800 -0.001 0.000 1.123 126 F CA 0.176 58.175 58.000 -0.001 0.000 1.395 126 F CB 0.071 39.071 39.000 -0.001 0.000 1.121 126 F HN 0.924 nan 8.300 nan 0.000 0.592 127 S N 0.878 116.018 115.700 -0.934 0.000 4.158 127 S HA -0.482 3.988 4.470 -0.000 0.000 0.537 127 S C 0.622 174.647 174.600 -0.958 0.000 1.791 127 S CA 1.377 59.093 58.200 -0.805 0.000 4.169 127 S CB -1.927 61.070 63.200 -0.338 0.000 0.780 127 S HN 0.621 nan 8.310 nan 0.000 0.454 128 K N 4.707 124.805 120.400 -0.502 0.000 2.402 128 K HA 0.273 4.593 4.320 -0.000 0.000 0.279 128 K C 0.360 176.891 176.600 -0.115 0.000 1.082 128 K CA 0.508 56.649 56.287 -0.244 0.000 1.080 128 K CB 0.159 32.609 32.500 -0.083 0.000 0.899 128 K HN 0.585 nan 8.250 nan 0.000 0.469 129 R N 0.000 120.495 120.500 -0.008 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.284 56.100 0.307 0.000 0.921 129 R CB 0.000 30.505 30.300 0.342 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535