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 2uy7_1_H DATA FIRST_RESID 8 DATA SEQUENCE QGKVTFNNTV VDAPcSISQK SADQSIDFGQ LSKSFLEAGG VSKPMDLDIE DATA SEQUENCE LVNcDITAFK GXXGAKKGTV KLAFTGPIVN GHSDELDTNG GTGTAIVVQG DATA SEQUENCE AGKNVVFDGS EGDANTLKDG ENVLHYTAVV KKSSAVGAAV TEGAFSAVAN DATA SEQUENCE FNLTYQ 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 8 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 8 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 9 G N 1.059 109.858 108.800 -0.000 0.000 2.524 9 G HA2 0.556 4.516 3.960 0.000 0.000 0.306 9 G HA3 0.556 4.516 3.960 0.000 0.000 0.306 9 G C -0.282 174.636 174.900 0.029 0.000 1.420 9 G CA 0.499 45.606 45.100 0.011 0.000 1.086 9 G HN 0.766 nan 8.290 nan 0.000 0.591 10 K N 1.912 122.336 120.400 0.041 0.000 3.157 10 K HA 0.111 4.431 4.320 0.000 0.000 0.227 10 K C 1.702 178.340 176.600 0.064 0.000 2.067 10 K CA 0.719 57.037 56.287 0.052 0.000 1.439 10 K CB -0.005 32.511 32.500 0.028 0.000 2.372 10 K HN 0.451 nan 8.250 nan 0.000 0.557 11 V N 2.332 122.274 119.914 0.046 0.000 2.295 11 V HA -0.053 4.067 4.120 0.000 0.000 0.246 11 V C 0.437 176.572 176.094 0.068 0.000 1.049 11 V CA 1.971 64.297 62.300 0.045 0.000 1.024 11 V CB -0.112 31.728 31.823 0.028 0.000 0.648 11 V HN 0.418 nan 8.190 nan 0.000 0.447 12 T N 0.858 115.456 114.554 0.072 0.000 2.837 12 T HA 0.407 4.757 4.350 0.000 0.000 0.285 12 T C -0.932 173.856 174.700 0.146 0.000 0.984 12 T CA -0.068 62.085 62.100 0.089 0.000 1.049 12 T CB 1.241 70.135 68.868 0.045 0.000 0.947 12 T HN 0.249 nan 8.240 nan 0.000 0.472 13 F N 3.067 123.015 119.950 -0.003 0.000 2.470 13 F HA 0.585 5.112 4.527 0.000 0.000 0.329 13 F C 0.675 176.474 175.800 -0.002 0.000 1.072 13 F CA -0.537 57.462 58.000 -0.002 0.000 0.989 13 F CB 1.485 40.484 39.000 -0.002 0.000 1.193 13 F HN 0.774 nan 8.300 nan 0.000 0.481 14 N N 0.275 118.423 118.700 -0.920 0.000 2.572 14 N HA 0.100 4.840 4.740 0.000 0.000 0.336 14 N C -0.821 174.244 175.510 -0.741 0.000 0.585 14 N CA -0.163 52.534 53.050 -0.590 0.000 1.330 14 N CB 0.296 38.623 38.487 -0.267 0.000 1.836 14 N HN 0.358 nan 8.380 nan 0.000 1.694 15 N N -0.215 118.121 118.700 -0.605 0.000 2.127 15 N HA 0.073 4.813 4.740 0.000 0.000 0.229 15 N C -1.149 174.203 175.510 -0.264 0.000 1.374 15 N CA 0.419 53.237 53.050 -0.387 0.000 0.763 15 N CB 1.365 39.730 38.487 -0.203 0.000 1.269 15 N HN 0.524 nan 8.380 nan 0.000 0.516 16 T N -0.277 114.098 114.554 -0.299 0.000 2.752 16 T HA 0.498 4.848 4.350 0.000 0.000 0.295 16 T C 0.132 174.814 174.700 -0.031 0.000 0.923 16 T CA -0.229 61.796 62.100 -0.126 0.000 1.112 16 T CB 1.120 69.935 68.868 -0.088 0.000 0.884 16 T HN -0.157 nan 8.240 nan 0.000 0.525 17 V N 4.461 124.369 119.914 -0.011 0.000 2.532 17 V HA 0.389 4.509 4.120 0.000 0.000 0.294 17 V C -0.070 176.029 176.094 0.008 0.000 1.036 17 V CA -0.949 61.364 62.300 0.021 0.000 0.876 17 V CB 1.682 33.521 31.823 0.027 0.000 1.012 17 V HN 0.903 nan 8.190 nan 0.000 0.432 18 V N 2.110 122.031 119.914 0.011 0.000 2.966 18 V HA 0.488 4.608 4.120 0.000 0.000 0.317 18 V C -0.019 176.077 176.094 0.004 0.000 1.070 18 V CA -0.632 61.669 62.300 0.002 0.000 1.008 18 V CB 2.159 33.978 31.823 -0.006 0.000 1.070 18 V HN 0.893 nan 8.190 nan 0.000 0.457 19 D N 1.279 121.681 120.400 0.002 0.000 2.372 19 D HA 0.494 5.134 4.640 0.000 0.000 0.243 19 D C -0.097 176.198 176.300 -0.008 0.000 1.121 19 D CA 0.252 54.258 54.000 0.011 0.000 0.898 19 D CB 1.458 42.271 40.800 0.022 0.000 1.202 19 D HN 0.845 nan 8.370 nan 0.000 0.428 20 A N 3.535 126.358 122.820 0.005 0.000 2.340 20 A HA 0.699 5.019 4.320 0.000 0.000 0.331 20 A C -2.438 175.132 177.584 -0.023 0.000 1.140 20 A CA -1.296 50.728 52.037 -0.022 0.000 0.801 20 A CB 0.977 19.979 19.000 0.003 0.000 1.234 20 A HN 0.499 nan 8.150 nan 0.000 0.469 21 P HA 0.401 nan 4.420 nan 0.000 0.274 21 P C -0.529 176.834 177.300 0.106 0.000 1.256 21 P CA -0.514 62.473 63.100 -0.188 0.000 0.795 21 P CB 0.401 31.814 31.700 -0.477 0.000 1.038 22 c N -0.054 118.734 118.600 0.312 0.000 2.595 22 c HA 0.530 5.100 4.570 0.000 0.000 0.384 22 c C 0.930 175.133 174.090 0.189 0.000 1.289 22 c CA 0.130 56.620 56.329 0.269 0.000 2.372 22 c CB 0.251 42.989 42.510 0.378 0.000 2.593 22 c HN 0.528 nan 8.230 nan 0.000 0.639 23 S N 0.856 116.639 115.700 0.139 0.000 2.521 23 S HA 0.762 5.232 4.470 0.000 0.000 0.295 23 S C -0.651 174.006 174.600 0.095 0.000 1.098 23 S CA -0.673 57.589 58.200 0.104 0.000 0.999 23 S CB 0.487 63.727 63.200 0.066 0.000 1.034 23 S HN 0.637 nan 8.310 nan 0.000 0.483 24 I N 2.137 122.761 120.570 0.091 0.000 2.707 24 I HA 0.936 5.106 4.170 0.000 0.000 0.309 24 I C -0.399 175.730 176.117 0.019 0.000 1.001 24 I CA -0.599 60.729 61.300 0.047 0.000 1.129 24 I CB 2.116 40.135 38.000 0.031 0.000 1.308 24 I HN 0.678 nan 8.210 nan 0.000 0.466 25 S N 2.408 118.104 115.700 -0.007 0.000 2.588 25 S HA 0.598 5.068 4.470 0.000 0.000 0.269 25 S C -1.124 173.464 174.600 -0.020 0.000 1.157 25 S CA -0.933 57.263 58.200 -0.007 0.000 0.824 25 S CB 1.978 65.179 63.200 0.000 0.000 1.126 25 S HN 0.848 nan 8.310 nan 0.000 0.464 26 Q N -0.338 119.452 119.800 -0.016 0.000 2.683 26 Q HA 0.629 4.969 4.340 0.000 0.000 0.302 26 Q C 0.983 176.975 176.000 -0.014 0.000 1.042 26 Q CA -0.772 55.020 55.803 -0.018 0.000 0.773 26 Q CB 1.158 29.883 28.738 -0.023 0.000 1.508 26 Q HN 0.774 nan 8.270 nan 0.000 0.459 27 K N 0.337 120.728 120.400 -0.014 0.000 2.063 27 K HA -0.008 4.312 4.320 0.000 0.000 0.208 27 K C 1.188 177.778 176.600 -0.016 0.000 1.048 27 K CA 1.936 58.215 56.287 -0.014 0.000 0.928 27 K CB -1.297 31.194 32.500 -0.015 0.000 0.713 27 K HN 0.714 nan 8.250 nan 0.000 0.442 28 S N 0.198 115.886 115.700 -0.021 0.000 2.528 28 S HA 0.589 5.059 4.470 0.000 0.000 0.277 28 S C 1.428 176.020 174.600 -0.014 0.000 1.297 28 S CA -0.007 58.181 58.200 -0.021 0.000 1.052 28 S CB 0.658 63.841 63.200 -0.029 0.000 0.917 28 S HN 0.959 nan 8.310 nan 0.000 0.492 29 A N 1.993 124.806 122.820 -0.011 0.000 2.121 29 A HA 0.031 4.351 4.320 0.000 0.000 0.218 29 A C 1.351 178.933 177.584 -0.003 0.000 1.154 29 A CA 1.539 53.573 52.037 -0.005 0.000 0.679 29 A CB -0.244 18.753 19.000 -0.005 0.000 0.795 29 A HN 0.823 nan 8.150 nan 0.000 0.458 30 D N -1.040 119.357 120.400 -0.005 0.000 2.388 30 D HA 0.056 4.696 4.640 0.000 0.000 0.221 30 D C -0.028 176.273 176.300 0.002 0.000 1.133 30 D CA -0.110 53.889 54.000 -0.001 0.000 0.831 30 D CB -0.896 39.901 40.800 -0.003 0.000 0.962 30 D HN 0.456 nan 8.370 nan 0.000 0.502 31 Q N 0.147 119.946 119.800 -0.002 0.000 2.443 31 Q HA -0.195 4.145 4.340 0.000 0.000 0.337 31 Q C -0.552 175.447 176.000 -0.001 0.000 1.401 31 Q CA 0.907 56.709 55.803 -0.002 0.000 0.943 31 Q CB -1.948 26.795 28.738 0.009 0.000 1.177 31 Q HN 0.627 nan 8.270 nan 0.000 0.394 32 S N -0.379 115.311 115.700 -0.017 0.000 2.661 32 S HA 0.913 5.383 4.470 0.000 0.000 0.285 32 S C -0.351 174.209 174.600 -0.067 0.000 1.138 32 S CA -0.960 57.224 58.200 -0.026 0.000 0.855 32 S CB 2.415 65.600 63.200 -0.024 0.000 1.136 32 S HN 0.520 nan 8.310 nan 0.000 0.484 33 I N -0.767 119.734 120.570 -0.115 0.000 2.534 33 I HA 0.622 4.792 4.170 0.000 0.000 0.288 33 I C -1.579 174.352 176.117 -0.311 0.000 1.077 33 I CA -0.672 60.497 61.300 -0.218 0.000 1.051 33 I CB 1.795 39.617 38.000 -0.296 0.000 1.234 33 I HN 0.594 nan 8.210 nan 0.000 0.425 34 D N 4.324 124.573 120.400 -0.252 0.000 2.277 34 D HA 0.363 5.003 4.640 0.000 0.000 0.249 34 D C -0.014 176.144 176.300 -0.236 0.000 1.134 34 D CA -0.124 53.760 54.000 -0.194 0.000 0.863 34 D CB 0.932 41.671 40.800 -0.102 0.000 1.143 34 D HN 0.492 nan 8.370 nan 0.000 0.458 35 F N 2.414 122.350 119.950 -0.023 0.000 2.743 35 F HA 0.275 4.802 4.527 0.000 0.000 0.297 35 F C 1.804 177.618 175.800 0.022 0.000 1.131 35 F CA 0.680 58.704 58.000 0.040 0.000 1.426 35 F CB -0.000 39.091 39.000 0.151 0.000 1.116 35 F HN 0.659 nan 8.300 nan 0.000 0.583 36 G N 0.507 109.379 108.800 0.121 0.000 2.796 36 G HA2 -0.204 3.756 3.960 0.000 0.000 0.226 36 G HA3 -0.204 3.756 3.960 0.000 0.000 0.226 36 G C -0.703 174.250 174.900 0.088 0.000 1.381 36 G CA -1.066 44.077 45.100 0.070 0.000 0.867 36 G HN 0.031 nan 8.290 nan 0.000 0.552 37 Q N -0.811 119.024 119.800 0.057 0.000 2.392 37 Q HA 0.556 4.896 4.340 0.000 0.000 0.262 37 Q C 0.525 176.580 176.000 0.092 0.000 1.003 37 Q CA 0.356 56.196 55.803 0.062 0.000 0.888 37 Q CB 0.810 29.569 28.738 0.035 0.000 1.260 37 Q HN 0.564 nan 8.270 nan 0.000 0.435 38 L N 0.469 121.760 121.223 0.113 0.000 2.408 38 L HA 0.331 4.671 4.340 0.000 0.000 0.268 38 L C 0.088 177.025 176.870 0.112 0.000 0.986 38 L CA -0.852 54.066 54.840 0.129 0.000 0.820 38 L CB 2.131 44.301 42.059 0.185 0.000 1.303 38 L HN 0.484 nan 8.230 nan 0.000 0.411 39 S N 1.574 117.339 115.700 0.109 0.000 2.429 39 S HA 0.199 4.669 4.470 0.000 0.000 0.292 39 S C 1.110 175.812 174.600 0.169 0.000 1.183 39 S CA 0.318 58.588 58.200 0.116 0.000 1.088 39 S CB 0.850 64.095 63.200 0.076 0.000 1.018 39 S HN 0.723 nan 8.310 nan 0.000 0.511 40 K N 3.864 124.328 120.400 0.106 0.000 2.057 40 K HA 0.032 4.352 4.320 0.000 0.000 0.207 40 K C 1.891 178.540 176.600 0.080 0.000 1.049 40 K CA 1.895 58.227 56.287 0.075 0.000 0.931 40 K CB -1.643 30.886 32.500 0.048 0.000 0.714 40 K HN 1.004 nan 8.250 nan 0.000 0.440 41 S N -1.034 114.723 115.700 0.095 0.000 3.033 41 S HA 0.500 4.970 4.470 0.000 0.000 0.258 41 S C 0.745 175.454 174.600 0.181 0.000 1.207 41 S CA 0.475 58.732 58.200 0.094 0.000 1.248 41 S CB -0.643 62.600 63.200 0.071 0.000 0.932 41 S HN 0.625 nan 8.310 nan 0.000 0.472 42 F N -1.151 118.792 119.950 -0.012 0.000 1.827 42 F HA 0.185 4.712 4.527 0.000 0.000 0.264 42 F C 1.948 177.734 175.800 -0.024 0.000 1.109 42 F CA 0.749 58.741 58.000 -0.013 0.000 1.264 42 F CB -0.235 38.761 39.000 -0.007 0.000 1.648 42 F HN 0.101 nan 8.300 nan 0.000 0.513 43 L N 0.840 121.983 121.223 -0.133 0.000 2.127 43 L HA -0.048 4.292 4.340 0.000 0.000 0.211 43 L C 2.065 178.795 176.870 -0.233 0.000 1.089 43 L CA 2.863 57.544 54.840 -0.264 0.000 0.757 43 L CB -1.828 40.180 42.059 -0.086 0.000 0.899 43 L HN 0.476 nan 8.230 nan 0.000 0.434 44 E N 0.198 120.316 120.200 -0.138 0.000 2.150 44 E HA -0.013 4.337 4.350 0.000 0.000 0.193 44 E C 2.065 178.587 176.600 -0.130 0.000 0.985 44 E CA 1.395 57.730 56.400 -0.109 0.000 0.814 44 E CB -0.371 29.296 29.700 -0.055 0.000 0.752 44 E HN 0.682 nan 8.360 nan 0.000 0.466 45 A N -0.806 121.917 122.820 -0.162 0.000 2.238 45 A HA 0.385 4.705 4.320 0.000 0.000 0.208 45 A C 1.700 179.160 177.584 -0.208 0.000 1.177 45 A CA 0.902 52.848 52.037 -0.152 0.000 0.804 45 A CB -0.560 18.374 19.000 -0.111 0.000 0.823 45 A HN 0.495 nan 8.150 nan 0.000 0.482 46 G N -2.158 106.478 108.800 -0.274 0.000 2.179 46 G HA2 -0.018 3.942 3.960 0.000 0.000 0.220 46 G HA3 -0.018 3.942 3.960 0.000 0.000 0.220 46 G C 0.730 175.404 174.900 -0.377 0.000 0.990 46 G CA 0.087 45.031 45.100 -0.260 0.000 0.646 46 G HN 1.355 nan 8.290 nan 0.000 0.517 47 G N -0.749 107.614 108.800 -0.728 0.000 2.594 47 G HA2 0.578 4.538 3.960 0.000 0.000 0.243 47 G HA3 0.578 4.538 3.960 0.000 0.000 0.243 47 G C -0.220 174.326 174.900 -0.589 0.000 1.229 47 G CA 0.454 44.888 45.100 -1.109 0.000 0.843 47 G HN 1.065 nan 8.290 nan 0.000 0.578 48 V N 0.782 120.608 119.914 -0.147 0.000 2.656 48 V HA 0.432 4.552 4.120 0.000 0.000 0.307 48 V C 0.603 176.832 176.094 0.225 0.000 1.051 48 V CA -0.665 61.649 62.300 0.023 0.000 0.893 48 V CB 1.577 33.397 31.823 -0.005 0.000 0.999 48 V HN 1.153 nan 8.190 nan 0.000 0.426 49 S N 3.286 119.093 115.700 0.178 0.000 2.587 49 S HA 0.482 4.952 4.470 0.000 0.000 0.260 49 S C 0.346 175.051 174.600 0.175 0.000 1.353 49 S CA 0.173 58.492 58.200 0.198 0.000 0.995 49 S CB 0.405 63.695 63.200 0.151 0.000 0.912 49 S HN 1.248 nan 8.310 nan 0.000 0.568 50 K N 1.797 122.297 120.400 0.167 0.000 2.448 50 K HA 0.345 4.665 4.320 0.000 0.000 0.278 50 K C -2.183 174.523 176.600 0.178 0.000 1.009 50 K CA -1.502 54.869 56.287 0.140 0.000 0.995 50 K CB -1.282 31.281 32.500 0.106 0.000 0.917 50 K HN 0.768 nan 8.250 nan 0.000 0.481 51 P HA 0.157 nan 4.420 nan 0.000 0.271 51 P C -0.862 176.507 177.300 0.116 0.000 1.226 51 P CA -0.197 62.989 63.100 0.143 0.000 0.765 51 P CB 0.651 32.413 31.700 0.102 0.000 0.835 52 M N 2.404 122.071 119.600 0.111 0.000 2.300 52 M HA 0.257 4.737 4.480 0.000 0.000 0.348 52 M C -0.054 176.239 176.300 -0.012 0.000 1.151 52 M CA -0.566 54.730 55.300 -0.006 0.000 1.046 52 M CB 0.670 33.144 32.600 -0.209 0.000 1.647 52 M HN 0.247 nan 8.290 nan 0.000 0.451 53 D N 2.675 123.076 120.400 0.002 0.000 2.417 53 D HA 0.219 4.859 4.640 0.000 0.000 0.250 53 D C -0.348 175.941 176.300 -0.020 0.000 1.166 53 D CA 0.238 54.256 54.000 0.030 0.000 0.881 53 D CB 0.785 41.661 40.800 0.125 0.000 1.164 53 D HN 0.423 nan 8.370 nan 0.000 0.467 54 L N 3.321 124.521 121.223 -0.040 0.000 2.445 54 L HA 0.248 4.588 4.340 0.000 0.000 0.252 54 L C -1.112 175.789 176.870 0.051 0.000 1.105 54 L CA -0.679 54.159 54.840 -0.003 0.000 0.943 54 L CB 0.324 42.391 42.059 0.013 0.000 1.277 54 L HN 0.283 nan 8.230 nan 0.000 0.465 55 D N 5.233 125.668 120.400 0.059 0.000 2.249 55 D HA 0.375 5.015 4.640 0.000 0.000 0.246 55 D C -0.083 176.234 176.300 0.028 0.000 1.114 55 D CA 0.089 54.143 54.000 0.090 0.000 0.854 55 D CB 2.437 43.300 40.800 0.104 0.000 1.132 55 D HN 0.372 nan 8.370 nan 0.000 0.461 56 I N 1.781 122.360 120.570 0.015 0.000 2.382 56 I HA 0.125 4.295 4.170 0.000 0.000 0.285 56 I C 0.466 176.541 176.117 -0.070 0.000 1.007 56 I CA -0.660 60.590 61.300 -0.084 0.000 1.142 56 I CB 1.539 39.385 38.000 -0.257 0.000 1.289 56 I HN 0.206 nan 8.210 nan 0.000 0.453 57 E N 7.373 127.541 120.200 -0.052 0.000 2.289 57 E HA 0.406 4.756 4.350 0.000 0.000 0.278 57 E C -1.236 175.340 176.600 -0.040 0.000 1.032 57 E CA -0.559 55.816 56.400 -0.042 0.000 0.854 57 E CB 1.042 30.728 29.700 -0.023 0.000 1.046 57 E HN 0.541 nan 8.360 nan 0.000 0.409 58 L N 5.202 126.392 121.223 -0.054 0.000 2.265 58 L HA 0.403 4.743 4.340 0.000 0.000 0.289 58 L C -0.641 176.230 176.870 0.003 0.000 1.033 58 L CA -0.862 53.960 54.840 -0.029 0.000 0.814 58 L CB 1.202 43.180 42.059 -0.135 0.000 1.203 58 L HN 0.380 nan 8.230 nan 0.000 0.423 59 V N 2.420 122.357 119.914 0.038 0.000 3.019 59 V HA 0.481 4.601 4.120 0.000 0.000 0.317 59 V C 0.472 176.604 176.094 0.063 0.000 1.094 59 V CA -0.605 61.719 62.300 0.040 0.000 1.000 59 V CB 1.747 33.588 31.823 0.030 0.000 1.060 59 V HN 0.903 nan 8.190 nan 0.000 0.443 60 N N -1.085 117.647 118.700 0.053 0.000 2.946 60 N HA -0.189 4.551 4.740 0.000 0.000 0.223 60 N C 0.213 175.769 175.510 0.077 0.000 0.850 60 N CA 1.714 54.798 53.050 0.057 0.000 1.057 60 N CB -1.208 37.309 38.487 0.051 0.000 1.020 60 N HN 1.000 nan 8.380 nan 0.000 0.616 61 c N -0.779 117.887 118.600 0.111 0.000 2.407 61 c HA 0.636 5.206 4.570 0.000 0.000 0.366 61 c C 0.572 174.753 174.090 0.151 0.000 1.213 61 c CA -1.412 55.010 56.329 0.156 0.000 2.011 61 c CB 1.817 44.485 42.510 0.263 0.000 2.306 61 c HN 0.319 nan 8.230 nan 0.000 0.527 62 D N 0.654 121.155 120.400 0.168 0.000 2.374 62 D HA 0.250 4.891 4.640 0.000 0.000 0.240 62 D C 1.378 177.808 176.300 0.217 0.000 1.229 62 D CA 0.289 54.378 54.000 0.148 0.000 0.895 62 D CB 1.053 41.925 40.800 0.121 0.000 1.046 62 D HN 0.740 nan 8.370 nan 0.000 0.498 63 I N 3.010 123.682 120.570 0.170 0.000 2.423 63 I HA -0.270 3.900 4.170 0.000 0.000 0.254 63 I C 2.474 178.746 176.117 0.259 0.000 1.151 63 I CA 2.214 63.620 61.300 0.176 0.000 1.421 63 I CB -1.682 36.336 38.000 0.029 0.000 1.079 63 I HN 0.704 nan 8.210 nan 0.000 0.431 64 T N -0.868 113.792 114.554 0.177 0.000 2.720 64 T HA -0.149 4.201 4.350 0.000 0.000 0.268 64 T C 2.194 176.999 174.700 0.175 0.000 1.037 64 T CA 1.957 64.145 62.100 0.147 0.000 1.144 64 T CB -1.136 67.787 68.868 0.090 0.000 0.864 64 T HN 1.500 nan 8.240 nan 0.000 0.444 65 A N 0.348 123.269 122.820 0.169 0.000 2.214 65 A HA 0.053 4.373 4.320 0.000 0.000 0.221 65 A C 1.784 179.334 177.584 -0.056 0.000 1.167 65 A CA 1.423 53.482 52.037 0.037 0.000 0.670 65 A CB -1.026 17.957 19.000 -0.028 0.000 0.797 65 A HN 0.593 nan 8.150 nan 0.000 0.477 66 F N -1.208 118.745 119.950 0.006 0.000 2.135 66 F HA 0.374 4.901 4.527 0.000 0.000 0.280 66 F C 2.010 177.816 175.800 0.008 0.000 1.109 66 F CA 1.897 59.900 58.000 0.005 0.000 1.163 66 F CB 0.054 39.073 39.000 0.031 0.000 1.062 66 F HN 0.179 nan 8.300 nan 0.000 0.496 67 K N 0.092 120.640 120.400 0.247 0.000 3.477 67 K HA 0.542 4.862 4.320 0.000 0.000 0.127 67 K C -0.195 176.463 176.600 0.097 0.000 0.937 67 K CA 0.251 56.615 56.287 0.129 0.000 0.929 67 K CB -0.501 32.065 32.500 0.109 0.000 0.648 67 K HN 0.654 nan 8.250 nan 0.000 0.373 72 A N 0.089 122.933 122.820 0.040 0.000 2.420 72 A HA 0.829 5.149 4.320 0.000 0.000 0.291 72 A C 1.572 179.169 177.584 0.021 0.000 1.228 72 A CA 1.324 53.380 52.037 0.032 0.000 0.933 72 A CB 0.345 19.370 19.000 0.042 0.000 1.428 72 A HN 1.206 nan 8.150 nan 0.000 0.493 73 K N -0.900 119.510 120.400 0.016 0.000 1.979 73 K HA 0.356 4.676 4.320 0.000 0.000 0.213 73 K C 1.532 178.134 176.600 0.003 0.000 1.036 73 K CA 2.313 58.605 56.287 0.009 0.000 0.954 73 K CB -1.397 31.107 32.500 0.007 0.000 0.743 73 K HN 1.301 nan 8.250 nan 0.000 0.443 74 K N -0.891 119.509 120.400 -0.001 0.000 2.642 74 K HA 0.680 5.000 4.320 0.000 0.000 0.273 74 K C 0.614 177.200 176.600 -0.022 0.000 1.029 74 K CA -0.188 56.091 56.287 -0.012 0.000 1.071 74 K CB 0.587 33.078 32.500 -0.014 0.000 1.451 74 K HN 1.382 nan 8.250 nan 0.000 0.559 75 G N -0.604 108.170 108.800 -0.044 0.000 2.682 75 G HA2 0.413 4.373 3.960 0.000 0.000 0.300 75 G HA3 0.413 4.373 3.960 0.000 0.000 0.300 75 G C 0.160 174.993 174.900 -0.112 0.000 1.396 75 G CA 0.613 45.665 45.100 -0.081 0.000 1.104 75 G HN 1.120 nan 8.290 nan 0.000 0.587 76 T N -1.673 112.799 114.554 -0.137 0.000 3.086 76 T HA 0.381 4.731 4.350 0.000 0.000 0.250 76 T C 0.292 174.843 174.700 -0.248 0.000 1.074 76 T CA 0.012 62.031 62.100 -0.136 0.000 0.988 76 T CB 0.360 69.185 68.868 -0.071 0.000 0.988 76 T HN 0.576 nan 8.240 nan 0.000 0.530 77 V N 0.880 120.557 119.914 -0.395 0.000 2.525 77 V HA 0.744 4.864 4.120 0.000 0.000 0.299 77 V C 0.006 175.780 176.094 -0.533 0.000 1.034 77 V CA -1.337 60.580 62.300 -0.638 0.000 0.863 77 V CB 1.237 32.435 31.823 -1.041 0.000 0.999 77 V HN 0.508 nan 8.190 nan 0.000 0.423 78 K N 4.002 124.145 120.400 -0.428 0.000 2.172 78 K HA 0.875 5.195 4.320 0.000 0.000 0.276 78 K C -0.914 175.489 176.600 -0.328 0.000 1.013 78 K CA -0.420 55.690 56.287 -0.294 0.000 0.913 78 K CB 1.671 34.049 32.500 -0.204 0.000 1.055 78 K HN 0.799 nan 8.250 nan 0.000 0.461 79 L N 0.998 122.082 121.223 -0.232 0.000 2.346 79 L HA 0.892 5.232 4.340 0.000 0.000 0.274 79 L C -0.389 176.350 176.870 -0.219 0.000 1.007 79 L CA -0.593 54.083 54.840 -0.273 0.000 0.818 79 L CB 1.986 44.021 42.059 -0.039 0.000 1.284 79 L HN 0.994 nan 8.230 nan 0.000 0.424 80 A N 3.367 125.958 122.820 -0.381 0.000 2.594 80 A HA 0.659 4.979 4.320 0.000 0.000 0.296 80 A C -1.910 175.482 177.584 -0.321 0.000 1.056 80 A CA -0.455 51.462 52.037 -0.200 0.000 0.693 80 A CB 0.953 19.880 19.000 -0.122 0.000 1.278 80 A HN 0.526 nan 8.150 nan 0.000 0.408 81 F N 0.646 120.529 119.950 -0.111 0.000 2.458 81 F HA 0.778 5.305 4.527 0.000 0.000 0.330 81 F C 0.797 176.617 175.800 0.033 0.000 1.082 81 F CA 0.067 58.036 58.000 -0.050 0.000 0.995 81 F CB 2.712 41.559 39.000 -0.255 0.000 1.170 81 F HN 0.485 nan 8.300 nan 0.000 0.478 82 T N 0.885 115.644 114.554 0.342 0.000 2.933 82 T HA 0.796 5.146 4.350 0.000 0.000 0.305 82 T C -0.518 174.390 174.700 0.347 0.000 1.092 82 T CA -0.972 61.304 62.100 0.293 0.000 1.008 82 T CB 1.931 70.883 68.868 0.140 0.000 1.102 82 T HN 0.999 nan 8.240 nan 0.000 0.469 83 G N 2.211 111.176 108.800 0.275 0.000 2.368 83 G HA2 0.576 4.536 3.960 0.000 0.000 0.293 83 G HA3 0.576 4.536 3.960 0.000 0.000 0.293 83 G C -3.280 171.653 174.900 0.055 0.000 1.467 83 G CA -0.955 44.226 45.100 0.135 0.000 0.804 83 G HN 0.530 nan 8.290 nan 0.000 0.535 84 P HA 0.206 nan 4.420 nan 0.000 0.264 84 P C 0.045 177.316 177.300 -0.049 0.000 1.229 84 P CA 0.112 63.204 63.100 -0.014 0.000 0.780 84 P CB 0.950 32.638 31.700 -0.021 0.000 0.808 85 I N 3.953 124.524 120.570 0.001 0.000 2.612 85 I HA 0.190 4.360 4.170 0.000 0.000 0.295 85 I C -0.315 175.806 176.117 0.007 0.000 1.011 85 I CA -0.876 60.432 61.300 0.014 0.000 1.326 85 I CB 1.509 39.553 38.000 0.074 0.000 1.427 85 I HN 0.006 nan 8.210 nan 0.000 0.537 86 V N 6.545 126.471 119.914 0.019 0.000 2.607 86 V HA 0.137 4.257 4.120 0.000 0.000 0.289 86 V C 0.304 176.439 176.094 0.068 0.000 1.053 86 V CA -0.815 61.504 62.300 0.031 0.000 0.996 86 V CB 1.013 32.853 31.823 0.029 0.000 0.995 86 V HN 0.736 nan 8.190 nan 0.000 0.476 87 N N 3.646 122.375 118.700 0.047 0.000 2.236 87 N HA -0.059 4.681 4.740 0.000 0.000 0.274 87 N C 1.254 176.766 175.510 0.003 0.000 1.339 87 N CA 1.328 54.394 53.050 0.027 0.000 0.845 87 N CB 0.398 38.897 38.487 0.019 0.000 1.091 87 N HN 1.200 nan 8.380 nan 0.000 0.489 88 G N 2.058 110.818 108.800 -0.066 0.000 2.225 88 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 88 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 88 G C -0.275 174.346 174.900 -0.465 0.000 1.024 88 G CA 0.175 45.144 45.100 -0.218 0.000 0.784 88 G HN 0.851 nan 8.290 nan 0.000 0.507 89 H N -0.392 118.687 119.070 0.015 0.000 2.661 89 H HA 0.256 4.812 4.556 0.000 0.000 0.243 89 H C 1.266 176.626 175.328 0.054 0.000 1.410 89 H CA 0.148 56.210 56.048 0.023 0.000 1.509 89 H CB 0.553 30.317 29.762 0.003 0.000 1.761 89 H HN 0.378 nan 8.280 nan 0.000 0.576 90 S N -0.101 115.686 115.700 0.146 0.000 2.547 90 S HA -0.133 4.337 4.470 0.000 0.000 0.235 90 S C 1.126 175.890 174.600 0.274 0.000 0.980 90 S CA 0.971 59.278 58.200 0.178 0.000 0.941 90 S CB 0.049 63.319 63.200 0.117 0.000 0.763 90 S HN 0.586 nan 8.310 nan 0.000 0.532 91 D N 0.438 120.983 120.400 0.243 0.000 2.369 91 D HA 0.085 4.725 4.640 0.000 0.000 0.211 91 D C -0.113 176.349 176.300 0.270 0.000 1.077 91 D CA -0.148 54.008 54.000 0.260 0.000 0.842 91 D CB -0.103 40.783 40.800 0.144 0.000 0.947 91 D HN 0.457 nan 8.370 nan 0.000 0.509 92 E N 0.760 121.068 120.200 0.180 0.000 2.141 92 E HA 0.279 4.629 4.350 0.000 0.000 0.259 92 E C -1.106 175.414 176.600 -0.134 0.000 0.883 92 E CA -0.937 55.467 56.400 0.007 0.000 0.744 92 E CB 2.043 31.717 29.700 -0.044 0.000 1.150 92 E HN 0.045 nan 8.360 nan 0.000 0.420 93 L N 3.499 124.490 121.223 -0.386 0.000 2.331 93 L HA 0.181 4.521 4.340 0.000 0.000 0.278 93 L C -0.005 176.678 176.870 -0.312 0.000 1.106 93 L CA 0.115 54.596 54.840 -0.598 0.000 0.824 93 L CB 0.643 42.103 42.059 -0.999 0.000 1.142 93 L HN 0.411 nan 8.230 nan 0.000 0.443 94 D N 2.078 122.347 120.400 -0.219 0.000 2.341 94 D HA 0.228 4.868 4.640 0.000 0.000 0.245 94 D C -0.236 175.986 176.300 -0.129 0.000 1.106 94 D CA 0.135 54.046 54.000 -0.149 0.000 0.905 94 D CB 1.210 41.956 40.800 -0.091 0.000 1.202 94 D HN 0.728 nan 8.370 nan 0.000 0.426 95 T N 0.283 114.766 114.554 -0.118 0.000 2.937 95 T HA 0.464 4.814 4.350 0.000 0.000 0.283 95 T C 0.143 174.847 174.700 0.006 0.000 1.012 95 T CA -0.949 61.120 62.100 -0.051 0.000 0.997 95 T CB 1.188 69.982 68.868 -0.123 0.000 1.136 95 T HN 0.252 nan 8.240 nan 0.000 0.551 96 N N -0.604 118.145 118.700 0.081 0.000 2.472 96 N HA 0.559 5.299 4.740 0.000 0.000 0.289 96 N C 0.957 176.526 175.510 0.099 0.000 1.156 96 N CA 0.312 53.405 53.050 0.073 0.000 0.940 96 N CB 1.405 39.936 38.487 0.073 0.000 1.200 96 N HN 1.255 nan 8.380 nan 0.000 0.511 97 G N -0.490 108.349 108.800 0.064 0.000 2.144 97 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 97 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 97 G C 0.787 175.714 174.900 0.045 0.000 0.988 97 G CA 0.470 45.609 45.100 0.065 0.000 0.659 97 G HN 1.154 nan 8.290 nan 0.000 0.522 98 G N -0.604 108.211 108.800 0.025 0.000 2.280 98 G HA2 -0.193 3.767 3.960 0.000 0.000 0.282 98 G HA3 -0.193 3.767 3.960 0.000 0.000 0.282 98 G C 1.298 176.197 174.900 -0.002 0.000 1.000 98 G CA 2.100 47.203 45.100 0.005 0.000 0.751 98 G HN 1.954 nan 8.290 nan 0.000 0.515 99 T N -0.377 114.182 114.554 0.008 0.000 3.139 99 T HA 0.283 4.633 4.350 0.000 0.000 0.267 99 T C 2.348 177.014 174.700 -0.057 0.000 1.164 99 T CA 1.973 64.072 62.100 -0.002 0.000 1.075 99 T CB -0.773 68.122 68.868 0.045 0.000 0.904 99 T HN 2.138 nan 8.240 nan 0.000 0.540 100 G N 1.144 109.901 108.800 -0.072 0.000 2.196 100 G HA2 -0.320 3.640 3.960 0.000 0.000 0.268 100 G HA3 -0.320 3.640 3.960 0.000 0.000 0.268 100 G C 0.435 175.246 174.900 -0.149 0.000 0.975 100 G CA 1.092 46.137 45.100 -0.093 0.000 0.648 100 G HN 1.027 nan 8.290 nan 0.000 0.538 101 T N -2.133 112.289 114.554 -0.220 0.000 2.824 101 T HA 0.871 5.221 4.350 0.000 0.000 0.277 101 T C 0.210 174.706 174.700 -0.341 0.000 0.975 101 T CA 0.530 62.432 62.100 -0.331 0.000 0.966 101 T CB 2.240 70.776 68.868 -0.553 0.000 1.054 101 T HN 1.856 nan 8.240 nan 0.000 0.533 102 A N 0.158 122.753 122.820 -0.375 0.000 2.594 102 A HA 0.762 5.082 4.320 0.000 0.000 0.291 102 A C -1.168 176.207 177.584 -0.348 0.000 1.105 102 A CA -1.087 50.761 52.037 -0.316 0.000 0.694 102 A CB 1.254 20.115 19.000 -0.231 0.000 1.291 102 A HN 0.874 nan 8.150 nan 0.000 0.410 103 I N 0.820 121.222 120.570 -0.280 0.000 2.509 103 I HA 0.516 4.686 4.170 0.000 0.000 0.293 103 I C -1.047 175.008 176.117 -0.104 0.000 1.020 103 I CA -0.961 60.212 61.300 -0.212 0.000 1.088 103 I CB 2.101 40.014 38.000 -0.145 0.000 1.267 103 I HN 0.319 nan 8.210 nan 0.000 0.430 104 V N 6.808 126.709 119.914 -0.021 0.000 2.487 104 V HA 0.415 4.535 4.120 0.000 0.000 0.298 104 V C -0.268 175.891 176.094 0.108 0.000 1.028 104 V CA -0.665 61.675 62.300 0.066 0.000 0.860 104 V CB 2.164 34.000 31.823 0.022 0.000 0.991 104 V HN 0.378 nan 8.190 nan 0.000 0.427 105 V N 4.228 124.229 119.914 0.146 0.000 2.459 105 V HA 0.763 4.883 4.120 0.000 0.000 0.295 105 V C 0.307 176.412 176.094 0.018 0.000 1.029 105 V CA -0.331 62.006 62.300 0.063 0.000 0.874 105 V CB 1.463 33.259 31.823 -0.044 0.000 0.985 105 V HN 1.011 nan 8.190 nan 0.000 0.438 106 Q N 2.051 121.880 119.800 0.049 0.000 2.316 106 Q HA 0.743 5.083 4.340 0.000 0.000 0.264 106 Q C 0.051 176.096 176.000 0.075 0.000 0.987 106 Q CA -0.304 55.527 55.803 0.046 0.000 0.852 106 Q CB 2.068 30.825 28.738 0.033 0.000 1.287 106 Q HN 1.219 nan 8.270 nan 0.000 0.448 107 G N 0.051 108.892 108.800 0.069 0.000 2.605 107 G HA2 0.693 4.654 3.960 0.000 0.000 0.304 107 G HA3 0.693 4.654 3.960 0.000 0.000 0.304 107 G C 0.464 175.318 174.900 -0.076 0.000 1.333 107 G CA 0.234 45.298 45.100 -0.061 0.000 0.973 107 G HN 2.212 nan 8.290 nan 0.000 0.507 108 A N 1.179 123.941 122.820 -0.097 0.000 2.667 108 A HA 0.256 4.576 4.320 0.000 0.000 0.298 108 A C 2.127 179.705 177.584 -0.009 0.000 1.483 108 A CA 1.880 53.892 52.037 -0.041 0.000 0.738 108 A CB -1.257 17.716 19.000 -0.045 0.000 1.067 108 A HN 2.958 nan 8.150 nan 0.000 0.451 109 G N -2.009 106.792 108.800 0.001 0.000 3.329 109 G HA2 0.172 4.132 3.960 0.000 0.000 0.220 109 G HA3 0.172 4.132 3.960 0.000 0.000 0.220 109 G C 1.171 176.079 174.900 0.013 0.000 1.358 109 G CA 1.646 46.752 45.100 0.011 0.000 0.856 109 G HN 2.478 nan 8.290 nan 0.000 0.551 110 K N 0.754 121.162 120.400 0.013 0.000 2.319 110 K HA 0.575 4.895 4.320 0.000 0.000 0.265 110 K C 0.245 176.856 176.600 0.017 0.000 1.000 110 K CA 0.435 56.732 56.287 0.017 0.000 0.943 110 K CB -0.007 32.505 32.500 0.020 0.000 0.950 110 K HN 0.621 nan 8.250 nan 0.000 0.485 111 N N 0.126 118.834 118.700 0.013 0.000 2.518 111 N HA 0.299 5.039 4.740 0.000 0.000 0.283 111 N C -0.526 174.962 175.510 -0.037 0.000 1.119 111 N CA -0.588 52.464 53.050 0.005 0.000 0.983 111 N CB 1.584 40.085 38.487 0.023 0.000 1.139 111 N HN 0.405 nan 8.380 nan 0.000 0.465 112 V N 2.180 122.024 119.914 -0.117 0.000 2.637 112 V HA 0.150 4.270 4.120 0.000 0.000 0.296 112 V C 0.301 176.167 176.094 -0.380 0.000 1.046 112 V CA -0.343 61.761 62.300 -0.328 0.000 1.066 112 V CB 1.187 32.572 31.823 -0.731 0.000 0.968 112 V HN 0.291 nan 8.190 nan 0.000 0.483 113 V N 5.294 125.001 119.914 -0.345 0.000 2.532 113 V HA 0.399 4.519 4.120 0.000 0.000 0.295 113 V C -0.111 175.767 176.094 -0.360 0.000 1.041 113 V CA -0.235 61.949 62.300 -0.194 0.000 0.926 113 V CB 1.617 33.412 31.823 -0.046 0.000 0.992 113 V HN 0.774 nan 8.190 nan 0.000 0.457 114 F N 1.734 121.726 119.950 0.071 0.000 2.850 114 F HA 0.244 4.771 4.527 0.000 0.000 0.306 114 F C 0.821 176.669 175.800 0.080 0.000 1.162 114 F CA -0.680 57.379 58.000 0.099 0.000 1.327 114 F CB 0.110 39.158 39.000 0.080 0.000 0.953 114 F HN 0.676 nan 8.300 nan 0.000 0.507 115 D N -1.954 118.538 120.400 0.153 0.000 2.463 115 D HA 0.306 4.946 4.640 0.000 0.000 0.224 115 D C 1.726 178.066 176.300 0.067 0.000 1.174 115 D CA 0.195 54.259 54.000 0.107 0.000 0.829 115 D CB 0.274 41.120 40.800 0.077 0.000 0.993 115 D HN 0.221 nan 8.370 nan 0.000 0.497 116 G N 0.501 109.341 108.800 0.065 0.000 2.212 116 G HA2 -0.346 3.614 3.960 0.000 0.000 0.266 116 G HA3 -0.346 3.614 3.960 0.000 0.000 0.266 116 G C 0.596 175.497 174.900 0.001 0.000 0.978 116 G CA 0.433 45.547 45.100 0.024 0.000 0.632 116 G HN 0.898 nan 8.290 nan 0.000 0.537 117 S N 0.227 115.933 115.700 0.010 0.000 2.573 117 S HA 0.421 4.891 4.470 0.000 0.000 0.277 117 S C 0.412 175.011 174.600 -0.003 0.000 1.346 117 S CA 0.481 58.682 58.200 0.001 0.000 1.034 117 S CB 1.621 64.825 63.200 0.007 0.000 0.879 117 S HN 1.049 nan 8.310 nan 0.000 0.528 118 E N 1.170 121.363 120.200 -0.011 0.000 2.502 118 E HA 0.370 4.720 4.350 0.000 0.000 0.261 118 E C 0.301 176.914 176.600 0.023 0.000 0.974 118 E CA 0.712 57.105 56.400 -0.011 0.000 0.936 118 E CB -0.098 29.590 29.700 -0.020 0.000 0.926 118 E HN 0.837 nan 8.360 nan 0.000 0.459 119 G N 2.186 111.018 108.800 0.054 0.000 2.432 119 G HA2 0.471 4.431 3.960 0.000 0.000 0.331 119 G HA3 0.471 4.431 3.960 0.000 0.000 0.331 119 G C -0.633 174.346 174.900 0.132 0.000 1.170 119 G CA -0.280 44.892 45.100 0.120 0.000 0.943 119 G HN 0.754 nan 8.290 nan 0.000 0.483 120 D N 0.026 120.506 120.400 0.133 0.000 2.422 120 D HA 0.437 5.077 4.640 0.000 0.000 0.283 120 D C 0.889 177.285 176.300 0.160 0.000 1.428 120 D CA 0.372 54.439 54.000 0.113 0.000 1.117 120 D CB 0.098 40.947 40.800 0.081 0.000 1.120 120 D HN 0.944 nan 8.370 nan 0.000 0.543 121 A N 2.798 125.709 122.820 0.151 0.000 3.037 121 A HA 0.434 4.754 4.320 0.000 0.000 0.272 121 A C 1.222 178.914 177.584 0.180 0.000 1.723 121 A CA 0.115 52.284 52.037 0.220 0.000 1.413 121 A CB -0.293 18.817 19.000 0.183 0.000 1.112 121 A HN 0.786 nan 8.150 nan 0.000 0.606 122 N N -0.693 118.085 118.700 0.130 0.000 1.862 122 N HA -0.158 4.582 4.740 0.000 0.000 0.235 122 N C 0.893 176.415 175.510 0.021 0.000 1.398 122 N CA 0.926 54.022 53.050 0.076 0.000 0.779 122 N CB -0.946 37.573 38.487 0.053 0.000 1.086 122 N HN 0.342 nan 8.380 nan 0.000 0.490 123 T N 0.206 114.748 114.554 -0.021 0.000 3.070 123 T HA -0.062 4.288 4.350 0.000 0.000 0.270 123 T C 0.948 175.586 174.700 -0.103 0.000 1.175 123 T CA 0.146 62.166 62.100 -0.133 0.000 1.073 123 T CB -0.591 68.031 68.868 -0.410 0.000 0.840 123 T HN 0.320 nan 8.240 nan 0.000 0.576 124 L N 2.885 124.083 121.223 -0.041 0.000 2.536 124 L HA 0.160 4.500 4.340 0.000 0.000 0.282 124 L C 0.655 177.507 176.870 -0.031 0.000 1.147 124 L CA -0.800 54.016 54.840 -0.041 0.000 0.936 124 L CB 0.063 42.094 42.059 -0.046 0.000 1.279 124 L HN 0.284 nan 8.230 nan 0.000 0.461 125 K N 3.793 124.174 120.400 -0.032 0.000 2.319 125 K HA -0.015 4.305 4.320 0.000 0.000 0.277 125 K C 0.027 176.606 176.600 -0.034 0.000 1.111 125 K CA -0.388 55.876 56.287 -0.038 0.000 1.093 125 K CB 0.100 32.562 32.500 -0.064 0.000 0.910 125 K HN 0.518 nan 8.250 nan 0.000 0.452 126 D N 2.182 122.568 120.400 -0.024 0.000 2.341 126 D HA -0.076 4.564 4.640 0.000 0.000 0.233 126 D C 1.267 177.555 176.300 -0.021 0.000 1.270 126 D CA 2.255 56.245 54.000 -0.017 0.000 0.883 126 D CB 0.499 41.294 40.800 -0.007 0.000 1.207 126 D HN 0.819 nan 8.370 nan 0.000 0.471 127 G N 0.691 109.483 108.800 -0.014 0.000 2.195 127 G HA2 -0.229 3.731 3.960 0.000 0.000 0.246 127 G HA3 -0.229 3.731 3.960 0.000 0.000 0.246 127 G C 0.264 175.154 174.900 -0.017 0.000 0.984 127 G CA 1.029 46.120 45.100 -0.014 0.000 0.633 127 G HN 0.779 nan 8.290 nan 0.000 0.525 128 E N -1.168 119.019 120.200 -0.022 0.000 2.394 128 E HA 0.490 4.840 4.350 0.000 0.000 0.266 128 E C -0.507 176.071 176.600 -0.036 0.000 1.065 128 E CA -0.431 55.954 56.400 -0.025 0.000 0.885 128 E CB 0.110 29.793 29.700 -0.029 0.000 1.659 128 E HN 0.288 nan 8.360 nan 0.000 0.462 129 N N 0.221 118.895 118.700 -0.043 0.000 2.541 129 N HA 0.203 4.943 4.740 0.000 0.000 0.297 129 N C -1.077 174.383 175.510 -0.082 0.000 1.503 129 N CA -0.217 52.791 53.050 -0.071 0.000 0.919 129 N CB 1.014 39.467 38.487 -0.056 0.000 1.305 129 N HN 0.195 nan 8.380 nan 0.000 0.501 130 V N 1.056 120.932 119.914 -0.063 0.000 2.487 130 V HA 0.407 4.527 4.120 0.000 0.000 0.298 130 V C 0.202 176.279 176.094 -0.028 0.000 1.028 130 V CA -0.849 61.426 62.300 -0.042 0.000 0.860 130 V CB 2.232 34.047 31.823 -0.014 0.000 0.991 130 V HN 0.201 nan 8.190 nan 0.000 0.427 131 L N 4.273 125.488 121.223 -0.012 0.000 2.290 131 L HA 0.437 4.777 4.340 0.000 0.000 0.284 131 L C -0.224 176.683 176.870 0.061 0.000 1.078 131 L CA -0.344 54.508 54.840 0.019 0.000 0.815 131 L CB 0.496 42.648 42.059 0.154 0.000 1.162 131 L HN 0.687 nan 8.230 nan 0.000 0.435 132 H N 3.180 122.148 119.070 -0.169 0.000 2.504 132 H HA 0.476 5.032 4.556 0.000 0.000 0.322 132 H C -1.388 173.761 175.328 -0.298 0.000 1.055 132 H CA -0.212 55.756 56.048 -0.134 0.000 1.231 132 H CB 0.598 30.296 29.762 -0.106 0.000 1.417 132 H HN 0.315 nan 8.280 nan 0.000 0.472 133 Y N 1.849 121.851 120.300 -0.496 0.000 2.662 133 Y HA 0.528 5.078 4.550 0.000 0.000 0.335 133 Y C 0.051 175.673 175.900 -0.463 0.000 1.066 133 Y CA -0.862 57.018 58.100 -0.367 0.000 1.116 133 Y CB 2.455 40.811 38.460 -0.174 0.000 1.308 133 Y HN 0.523 nan 8.280 nan 0.000 0.502 134 T N 1.198 115.719 114.554 -0.055 0.000 2.916 134 T HA 0.802 5.152 4.350 0.000 0.000 0.298 134 T C -1.457 173.279 174.700 0.060 0.000 1.031 134 T CA -0.631 61.449 62.100 -0.033 0.000 0.993 134 T CB 1.124 69.981 68.868 -0.019 0.000 1.045 134 T HN 0.735 nan 8.240 nan 0.000 0.454 135 A N 2.338 125.224 122.820 0.111 0.000 2.435 135 A HA 0.945 5.265 4.320 0.000 0.000 0.304 135 A C -0.702 177.092 177.584 0.351 0.000 1.064 135 A CA -0.737 51.431 52.037 0.217 0.000 0.727 135 A CB 1.318 20.488 19.000 0.283 0.000 1.284 135 A HN 1.100 nan 8.150 nan 0.000 0.415 136 V N -0.930 119.138 119.914 0.256 0.000 3.159 136 V HA 0.899 5.019 4.120 0.000 0.000 0.308 136 V C -0.776 175.242 176.094 -0.125 0.000 1.190 136 V CA -0.833 61.567 62.300 0.168 0.000 1.037 136 V CB 1.381 33.260 31.823 0.094 0.000 1.060 136 V HN 0.823 nan 8.190 nan 0.000 0.437 137 V N 2.463 122.208 119.914 -0.282 0.000 2.581 137 V HA 0.800 4.921 4.120 0.000 0.000 0.303 137 V C -0.103 175.842 176.094 -0.249 0.000 1.041 137 V CA -0.343 61.696 62.300 -0.436 0.000 0.907 137 V CB 1.492 32.940 31.823 -0.625 0.000 0.994 137 V HN 1.262 nan 8.190 nan 0.000 0.442 138 K N 2.346 122.581 120.400 -0.275 0.000 2.579 138 K HA 0.523 4.844 4.320 0.000 0.000 0.284 138 K C -1.028 175.430 176.600 -0.236 0.000 0.990 138 K CA -1.083 55.074 56.287 -0.216 0.000 0.880 138 K CB 2.102 34.496 32.500 -0.176 0.000 1.488 138 K HN 0.424 nan 8.250 nan 0.000 0.425 139 K N 1.332 121.607 120.400 -0.208 0.000 2.489 139 K HA -0.008 4.312 4.320 0.000 0.000 0.278 139 K C -0.196 176.291 176.600 -0.188 0.000 1.000 139 K CA 0.130 56.304 56.287 -0.187 0.000 1.012 139 K CB 0.662 33.065 32.500 -0.160 0.000 0.903 139 K HN 0.624 nan 8.250 nan 0.000 0.485 140 S N 2.283 117.877 115.700 -0.177 0.000 2.537 140 S HA -0.036 4.434 4.470 0.000 0.000 0.286 140 S C 0.595 175.102 174.600 -0.156 0.000 1.299 140 S CA -0.082 58.018 58.200 -0.167 0.000 1.067 140 S CB 0.260 63.381 63.200 -0.132 0.000 0.864 140 S HN 0.651 nan 8.310 nan 0.000 0.494 141 S N 4.057 119.628 115.700 -0.214 0.000 2.767 141 S HA 0.463 4.933 4.470 0.000 0.000 0.253 141 S C 0.301 174.853 174.600 -0.080 0.000 1.082 141 S CA -0.356 57.715 58.200 -0.215 0.000 1.148 141 S CB -0.474 62.465 63.200 -0.436 0.000 0.808 141 S HN 0.890 nan 8.310 nan 0.000 0.466 142 A N 1.673 124.470 122.820 -0.039 0.000 2.309 142 A HA 0.608 4.928 4.320 0.000 0.000 0.298 142 A C 0.618 178.207 177.584 0.009 0.000 1.165 142 A CA -0.679 51.372 52.037 0.023 0.000 0.821 142 A CB 0.381 19.382 19.000 0.002 0.000 1.102 142 A HN 1.347 nan 8.150 nan 0.000 0.500 143 V N 1.440 121.369 119.914 0.025 0.000 2.611 143 V HA 0.363 4.483 4.120 0.000 0.000 0.296 143 V C 0.896 176.988 176.094 -0.004 0.000 1.006 143 V CA 0.227 62.533 62.300 0.010 0.000 1.194 143 V CB -1.140 30.689 31.823 0.011 0.000 0.871 143 V HN 2.525 nan 8.190 nan 0.000 0.470 144 G N 2.751 111.544 108.800 -0.011 0.000 2.438 144 G HA2 0.287 4.247 3.960 0.000 0.000 0.272 144 G HA3 0.287 4.247 3.960 0.000 0.000 0.272 144 G C 0.033 174.920 174.900 -0.021 0.000 0.991 144 G CA 0.187 45.278 45.100 -0.016 0.000 1.348 144 G HN 2.524 nan 8.290 nan 0.000 0.483 145 A N 0.534 123.335 122.820 -0.031 0.000 2.435 145 A HA 1.126 5.446 4.320 0.000 0.000 0.304 145 A C 0.128 177.686 177.584 -0.044 0.000 1.064 145 A CA 0.161 52.174 52.037 -0.039 0.000 0.727 145 A CB 1.989 20.959 19.000 -0.051 0.000 1.284 145 A HN 2.382 nan 8.150 nan 0.000 0.415 146 A N 0.885 123.680 122.820 -0.042 0.000 2.356 146 A HA 0.611 4.931 4.320 0.000 0.000 0.310 146 A C -0.648 176.909 177.584 -0.046 0.000 1.075 146 A CA -0.442 51.571 52.037 -0.041 0.000 0.746 146 A CB 1.174 20.158 19.000 -0.027 0.000 1.221 146 A HN 1.255 nan 8.150 nan 0.000 0.443 147 V N 3.560 123.443 119.914 -0.052 0.000 2.302 147 V HA 0.100 4.220 4.120 0.000 0.000 0.244 147 V C 1.072 177.151 176.094 -0.024 0.000 1.160 147 V CA 0.860 63.128 62.300 -0.052 0.000 1.127 147 V CB -0.463 31.321 31.823 -0.064 0.000 1.253 147 V HN 0.920 nan 8.190 nan 0.000 0.496 148 T N 0.625 115.168 114.554 -0.017 0.000 3.855 148 T HA 0.259 4.609 4.350 0.000 0.000 0.306 148 T C 0.315 175.025 174.700 0.016 0.000 1.575 148 T CA -0.566 61.535 62.100 0.001 0.000 1.214 148 T CB -0.048 68.820 68.868 -0.000 0.000 1.262 148 T HN 0.484 nan 8.240 nan 0.000 0.883 149 E N 0.884 121.099 120.200 0.026 0.000 2.492 149 E HA 0.280 4.630 4.350 0.000 0.000 0.266 149 E C 1.192 177.829 176.600 0.062 0.000 1.187 149 E CA 1.481 57.916 56.400 0.058 0.000 1.036 149 E CB 0.473 30.215 29.700 0.069 0.000 0.994 149 E HN 0.764 nan 8.360 nan 0.000 0.468 150 G N -0.631 108.220 108.800 0.084 0.000 4.203 150 G HA2 0.288 4.248 3.960 0.000 0.000 0.197 150 G HA3 0.288 4.248 3.960 0.000 0.000 0.197 150 G C -0.635 174.302 174.900 0.061 0.000 1.112 150 G CA 0.505 45.641 45.100 0.060 0.000 0.856 150 G HN 0.940 nan 8.290 nan 0.000 0.317 151 A N -0.853 122.021 122.820 0.090 0.000 2.596 151 A HA 0.734 5.054 4.320 0.000 0.000 0.305 151 A C -1.131 176.524 177.584 0.118 0.000 1.032 151 A CA 0.080 52.143 52.037 0.042 0.000 0.776 151 A CB 0.129 19.127 19.000 -0.003 0.000 1.253 151 A HN 1.990 nan 8.150 nan 0.000 0.402 152 F N 0.034 119.992 119.950 0.013 0.000 2.715 152 F HA 0.944 5.471 4.527 0.000 0.000 0.318 152 F C -0.281 175.535 175.800 0.028 0.000 1.141 152 F CA -0.307 57.696 58.000 0.005 0.000 0.950 152 F CB 1.394 40.379 39.000 -0.025 0.000 1.374 152 F HN 1.604 nan 8.300 nan 0.000 0.477 153 S N 0.715 116.608 115.700 0.322 0.000 2.597 153 S HA 0.911 5.381 4.470 0.000 0.000 0.274 153 S C -1.524 173.213 174.600 0.229 0.000 1.132 153 S CA -0.255 58.068 58.200 0.205 0.000 0.835 153 S CB 0.944 64.171 63.200 0.045 0.000 1.092 153 S HN 2.290 nan 8.310 nan 0.000 0.457 154 A N 0.564 123.494 122.820 0.184 0.000 2.612 154 A HA 0.828 5.148 4.320 0.000 0.000 0.293 154 A C -1.564 176.077 177.584 0.094 0.000 1.075 154 A CA -0.765 51.338 52.037 0.110 0.000 0.680 154 A CB 1.466 20.508 19.000 0.071 0.000 1.279 154 A HN 1.560 nan 8.150 nan 0.000 0.411 155 V N 0.492 120.446 119.914 0.067 0.000 2.540 155 V HA 0.779 4.899 4.120 0.000 0.000 0.302 155 V C 0.293 176.446 176.094 0.097 0.000 1.035 155 V CA -0.112 62.238 62.300 0.083 0.000 0.873 155 V CB 1.408 33.274 31.823 0.071 0.000 0.992 155 V HN 1.578 nan 8.190 nan 0.000 0.428 156 A N 3.879 126.794 122.820 0.159 0.000 2.350 156 A HA 0.761 5.081 4.320 0.000 0.000 0.324 156 A C -0.452 177.288 177.584 0.259 0.000 1.118 156 A CA -0.744 51.450 52.037 0.261 0.000 0.783 156 A CB 0.931 20.191 19.000 0.433 0.000 1.236 156 A HN 0.716 nan 8.150 nan 0.000 0.457 157 N N 1.042 119.888 118.700 0.244 0.000 2.434 157 N HA 0.323 5.063 4.740 0.000 0.000 0.272 157 N C -1.558 174.020 175.510 0.112 0.000 1.040 157 N CA 0.095 53.240 53.050 0.158 0.000 0.956 157 N CB 1.164 39.710 38.487 0.099 0.000 1.108 157 N HN 0.551 nan 8.380 nan 0.000 0.481 158 F N 3.374 123.245 119.950 -0.130 0.000 2.335 158 F HA 0.318 4.845 4.527 0.000 0.000 0.365 158 F C -0.194 175.471 175.800 -0.224 0.000 1.122 158 F CA -0.982 56.791 58.000 -0.379 0.000 1.151 158 F CB 0.139 38.946 39.000 -0.322 0.000 1.282 158 F HN 0.237 nan 8.300 nan 0.000 0.513 159 N N 7.996 126.319 118.700 -0.629 0.000 2.419 159 N HA 0.313 5.053 4.740 0.000 0.000 0.264 159 N C -1.051 174.105 175.510 -0.589 0.000 1.031 159 N CA -0.263 52.517 53.050 -0.449 0.000 0.951 159 N CB 1.980 40.307 38.487 -0.266 0.000 1.101 159 N HN 0.581 nan 8.380 nan 0.000 0.488 160 L N 2.305 123.304 121.223 -0.374 0.000 2.316 160 L HA 0.336 4.676 4.340 0.000 0.000 0.280 160 L C -0.087 176.664 176.870 -0.198 0.000 1.006 160 L CA -0.466 54.167 54.840 -0.345 0.000 0.836 160 L CB 1.454 43.422 42.059 -0.151 0.000 1.221 160 L HN 0.310 nan 8.230 nan 0.000 0.418 161 T N 1.819 116.191 114.554 -0.304 0.000 2.771 161 T HA 0.535 4.885 4.350 0.000 0.000 0.281 161 T C -0.754 173.771 174.700 -0.292 0.000 0.982 161 T CA -0.370 61.639 62.100 -0.151 0.000 0.978 161 T CB 0.796 69.589 68.868 -0.125 0.000 0.930 161 T HN 0.100 nan 8.240 nan 0.000 0.447 162 Y N 2.294 122.534 120.300 -0.099 0.000 2.420 162 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 162 Y C 0.833 176.689 175.900 -0.072 0.000 1.094 162 Y CA -1.087 56.958 58.100 -0.093 0.000 1.126 162 Y CB 1.267 39.685 38.460 -0.070 0.000 1.217 162 Y HN 0.580 nan 8.280 nan 0.000 0.462 163 Q N 0.000 119.828 119.800 0.047 0.000 2.315 163 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 163 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 163 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481