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 2p7q_1_E DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEQRLKR Y 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 1.114 121.676 120.570 -0.012 0.000 2.496 2 I HA 0.172 4.333 4.170 -0.015 0.000 0.285 2 I C 1.021 177.133 176.117 -0.008 0.000 1.080 2 I CA 0.491 61.783 61.300 -0.014 0.000 1.404 2 I CB 0.883 38.869 38.000 -0.024 0.000 1.403 2 I HN 0.728 nan 8.210 nan 0.000 0.539 3 S N 3.708 119.408 115.700 -0.001 0.000 2.395 3 S HA 0.269 4.730 4.470 -0.015 0.000 0.225 3 S C 0.917 175.520 174.600 0.004 0.000 1.027 3 S CA 0.745 58.948 58.200 0.005 0.000 0.965 3 S CB 0.312 63.521 63.200 0.015 0.000 0.812 3 S HN 0.984 nan 8.310 nan 0.000 0.482 4 G N 0.338 109.138 108.800 -0.000 0.000 2.336 4 G HA2 0.361 4.312 3.960 -0.015 0.000 0.286 4 G HA3 0.361 4.312 3.960 -0.015 0.000 0.286 4 G C -1.977 172.916 174.900 -0.013 0.000 1.269 4 G CA -1.001 44.096 45.100 -0.005 0.000 0.873 4 G HN 0.166 nan 8.290 nan 0.000 0.494 5 L N 1.242 122.455 121.223 -0.016 0.000 2.416 5 L HA 0.604 4.936 4.340 -0.015 0.000 0.272 5 L C 1.726 178.597 176.870 0.002 0.000 1.161 5 L CA 1.202 56.019 54.840 -0.039 0.000 0.845 5 L CB 1.493 43.522 42.059 -0.050 0.000 1.119 5 L HN 0.727 nan 8.230 nan 0.000 0.464 6 S N 3.885 119.560 115.700 -0.042 0.000 2.398 6 S HA 0.143 4.604 4.470 -0.015 0.000 0.220 6 S C 0.078 174.718 174.600 0.066 0.000 1.046 6 S CA 0.736 58.968 58.200 0.054 0.000 0.953 6 S CB -0.128 63.078 63.200 0.009 0.000 0.856 6 S HN 0.911 nan 8.310 nan 0.000 0.506 7 H N -1.698 117.192 119.070 -0.299 0.000 2.919 7 H HA 0.353 4.900 4.556 -0.014 0.000 0.270 7 H C -1.830 173.247 175.328 -0.418 0.000 1.412 7 H CA -0.853 54.887 56.048 -0.514 0.000 1.261 7 H CB -0.258 28.631 29.762 -1.455 0.000 1.850 7 H HN 0.269 nan 8.280 nan 0.000 0.478 8 I N 1.459 121.847 120.570 -0.304 0.000 2.530 8 I HA 0.358 4.519 4.170 -0.015 0.000 0.297 8 I C -0.306 175.725 176.117 -0.144 0.000 1.011 8 I CA -0.563 60.582 61.300 -0.258 0.000 1.107 8 I CB 2.278 40.178 38.000 -0.166 0.000 1.285 8 I HN 0.551 nan 8.210 nan 0.000 0.436 9 T N 6.753 121.235 114.554 -0.120 0.000 2.809 9 T HA 0.596 4.937 4.350 -0.015 0.000 0.284 9 T C -0.399 174.283 174.700 -0.029 0.000 0.992 9 T CA -0.447 61.632 62.100 -0.034 0.000 0.957 9 T CB 0.892 69.764 68.868 0.007 0.000 0.942 9 T HN 0.243 nan 8.240 nan 0.000 0.439 10 L N 3.699 124.909 121.223 -0.021 0.000 2.334 10 L HA 0.655 4.986 4.340 -0.015 0.000 0.273 10 L C -0.502 176.403 176.870 0.058 0.000 1.013 10 L CA -1.334 53.456 54.840 -0.083 0.000 0.816 10 L CB 1.422 43.252 42.059 -0.382 0.000 1.278 10 L HN 0.360 nan 8.230 nan 0.000 0.431 11 I N 3.268 123.941 120.570 0.171 0.000 2.377 11 I HA 0.519 4.680 4.170 -0.015 0.000 0.293 11 I C -0.041 176.251 176.117 0.293 0.000 0.987 11 I CA -0.600 60.822 61.300 0.203 0.000 1.185 11 I CB 1.718 39.817 38.000 0.165 0.000 1.341 11 I HN 0.326 nan 8.210 nan 0.000 0.455 12 V N 3.217 123.269 119.914 0.231 0.000 3.007 12 V HA 0.542 4.654 4.120 -0.015 0.000 0.311 12 V C 0.736 176.930 176.094 0.166 0.000 1.120 12 V CA -0.900 61.542 62.300 0.237 0.000 0.980 12 V CB 2.482 34.460 31.823 0.258 0.000 1.033 12 V HN 0.792 nan 8.190 nan 0.000 0.429 13 K N 0.693 121.177 120.400 0.141 0.000 2.031 13 K HA -0.028 4.283 4.320 -0.015 0.000 0.205 13 K C 0.491 177.144 176.600 0.087 0.000 1.049 13 K CA 1.691 58.036 56.287 0.096 0.000 0.939 13 K CB 0.140 32.682 32.500 0.071 0.000 0.717 13 K HN 0.936 nan 8.250 nan 0.000 0.438 14 D N 0.958 121.415 120.400 0.094 0.000 2.454 14 D HA 0.002 4.633 4.640 -0.015 0.000 0.247 14 D C 0.728 177.099 176.300 0.119 0.000 1.129 14 D CA -0.253 53.792 54.000 0.076 0.000 0.877 14 D CB 1.514 42.326 40.800 0.020 0.000 1.082 14 D HN 0.029 nan 8.370 nan 0.000 0.537 15 L N 5.338 126.640 121.223 0.131 0.000 2.079 15 L HA -0.137 4.194 4.340 -0.015 0.000 0.210 15 L C 1.499 178.477 176.870 0.180 0.000 1.081 15 L CA 1.762 56.706 54.840 0.172 0.000 0.752 15 L CB -0.625 41.534 42.059 0.166 0.000 0.896 15 L HN 0.368 nan 8.230 nan 0.000 0.433 16 N N -0.005 118.775 118.700 0.133 0.000 2.084 16 N HA -0.179 4.552 4.740 -0.015 0.000 0.190 16 N C 1.799 177.390 175.510 0.135 0.000 1.030 16 N CA 1.479 54.605 53.050 0.126 0.000 0.849 16 N CB -0.210 38.326 38.487 0.081 0.000 1.012 16 N HN 0.436 nan 8.380 nan 0.000 0.423 17 K N 0.201 120.656 120.400 0.092 0.000 2.032 17 K HA -0.046 4.265 4.320 -0.015 0.000 0.209 17 K C 1.981 178.754 176.600 0.288 0.000 1.048 17 K CA 1.499 57.825 56.287 0.066 0.000 0.927 17 K CB -0.211 32.187 32.500 -0.171 0.000 0.712 17 K HN 0.185 nan 8.250 nan 0.000 0.441 18 T N 0.544 115.294 114.554 0.327 0.000 2.788 18 T HA -0.116 4.225 4.350 -0.015 0.000 0.268 18 T C 1.905 176.816 174.700 0.352 0.000 1.044 18 T CA 1.671 64.028 62.100 0.427 0.000 1.139 18 T CB -0.352 68.712 68.868 0.327 0.000 0.867 18 T HN 0.266 nan 8.240 nan 0.000 0.454 19 T N 2.172 116.881 114.554 0.259 0.000 2.684 19 T HA -0.088 4.253 4.350 -0.015 0.000 0.267 19 T C 2.421 177.235 174.700 0.190 0.000 1.036 19 T CA 1.299 63.524 62.100 0.208 0.000 1.148 19 T CB -0.636 68.426 68.868 0.323 0.000 0.863 19 T HN 0.448 nan 8.240 nan 0.000 0.436 20 A N 0.841 123.797 122.820 0.227 0.000 1.978 20 A HA -0.071 4.240 4.320 -0.015 0.000 0.220 20 A C 1.994 179.712 177.584 0.224 0.000 1.170 20 A CA 1.468 53.624 52.037 0.198 0.000 0.636 20 A CB -0.916 18.197 19.000 0.189 0.000 0.810 20 A HN 0.503 nan 8.150 nan 0.000 0.448 21 F N 0.541 120.588 119.950 0.162 0.000 2.060 21 F HA -0.108 4.410 4.527 -0.014 0.000 0.295 21 F C 1.912 177.741 175.800 0.049 0.000 1.120 21 F CA 1.773 59.849 58.000 0.127 0.000 1.205 21 F CB -0.479 38.627 39.000 0.176 0.000 0.986 21 F HN 0.137 nan 8.300 nan 0.000 0.470 22 L N -0.050 121.156 121.223 -0.027 0.000 2.042 22 L HA -0.257 4.074 4.340 -0.015 0.000 0.210 22 L C 2.534 179.331 176.870 -0.122 0.000 1.076 22 L CA 1.653 56.397 54.840 -0.160 0.000 0.749 22 L CB -0.873 40.953 42.059 -0.388 0.000 0.893 22 L HN 0.275 nan 8.230 nan 0.000 0.432 23 Q N -0.255 119.509 119.800 -0.059 0.000 2.046 23 Q HA -0.175 4.156 4.340 -0.015 0.000 0.200 23 Q C 2.013 177.982 176.000 -0.050 0.000 0.975 23 Q CA 1.677 57.483 55.803 0.005 0.000 0.836 23 Q CB -0.160 28.629 28.738 0.085 0.000 0.896 23 Q HN 0.544 nan 8.270 nan 0.000 0.428 24 N N 0.101 118.756 118.700 -0.075 0.000 2.025 24 N HA -0.188 4.543 4.740 -0.015 0.000 0.194 24 N C 1.733 177.111 175.510 -0.220 0.000 1.044 24 N CA 1.225 54.207 53.050 -0.113 0.000 0.851 24 N CB -0.034 38.408 38.487 -0.074 0.000 1.036 24 N HN 0.119 nan 8.380 nan 0.000 0.422 25 I N -0.528 119.802 120.570 -0.399 0.000 2.585 25 I HA -0.010 4.152 4.170 -0.015 0.000 0.254 25 I C 0.644 176.407 176.117 -0.590 0.000 1.129 25 I CA 1.166 62.115 61.300 -0.586 0.000 1.455 25 I CB 0.104 37.519 38.000 -0.975 0.000 1.111 25 I HN 0.056 nan 8.210 nan 0.000 0.433 26 F N 0.757 120.506 119.950 -0.335 0.000 2.727 26 F HA 0.235 4.753 4.527 -0.016 0.000 0.302 26 F C 0.723 176.410 175.800 -0.189 0.000 1.097 26 F CA -0.166 57.648 58.000 -0.311 0.000 1.330 26 F CB -0.478 38.228 39.000 -0.490 0.000 1.084 26 F HN 0.021 nan 8.300 nan 0.000 0.578 27 N N 0.297 118.991 118.700 -0.010 0.000 2.725 27 N HA -0.205 4.527 4.740 -0.015 0.000 0.249 27 N C 0.019 175.565 175.510 0.060 0.000 1.103 27 N CA 0.502 53.560 53.050 0.015 0.000 0.707 27 N CB -1.291 37.206 38.487 0.016 0.000 1.043 27 N HN 0.288 nan 8.380 nan 0.000 0.553 28 A N 0.288 123.150 122.820 0.070 0.000 2.546 28 A HA 0.133 4.444 4.320 -0.015 0.000 0.243 28 A C 0.653 178.395 177.584 0.264 0.000 1.063 28 A CA 0.343 52.465 52.037 0.142 0.000 0.757 28 A CB 0.262 19.267 19.000 0.009 0.000 0.991 28 A HN 0.332 nan 8.150 nan 0.000 0.503 29 E N 2.280 122.654 120.200 0.290 0.000 2.073 29 E HA 0.188 4.530 4.350 -0.015 0.000 0.269 29 E C -0.252 176.480 176.600 0.220 0.000 0.917 29 E CA -0.308 56.223 56.400 0.217 0.000 0.757 29 E CB 0.503 30.280 29.700 0.129 0.000 1.111 29 E HN 0.764 nan 8.360 nan 0.000 0.410 30 E N 4.831 125.104 120.200 0.122 0.000 2.344 30 E HA 0.039 4.380 4.350 -0.015 0.000 0.270 30 E C 0.678 177.186 176.600 -0.154 0.000 1.021 30 E CA 0.071 56.297 56.400 -0.289 0.000 0.887 30 E CB 0.546 30.074 29.700 -0.287 0.000 0.997 30 E HN 0.717 nan 8.360 nan 0.000 0.429 31 I N 1.841 122.319 120.570 -0.154 0.000 4.338 31 I HA 0.370 4.532 4.170 -0.015 0.000 0.329 31 I C -0.909 175.214 176.117 0.010 0.000 1.378 31 I CA -0.594 60.682 61.300 -0.040 0.000 1.170 31 I CB 0.574 38.577 38.000 0.004 0.000 1.206 31 I HN 0.435 nan 8.210 nan 0.000 0.432 32 Y N 0.742 120.899 120.300 -0.239 0.000 2.521 32 Y HA 0.663 5.204 4.550 -0.015 0.000 0.328 32 Y C -1.451 174.212 175.900 -0.394 0.000 1.151 32 Y CA -0.677 57.225 58.100 -0.331 0.000 1.054 32 Y CB 1.824 39.986 38.460 -0.498 0.000 1.338 32 Y HN 0.051 nan 8.280 nan 0.000 0.453 33 S N 3.074 118.115 115.700 -1.098 0.000 2.579 33 S HA 0.929 5.391 4.470 -0.015 0.000 0.272 33 S C -1.424 172.650 174.600 -0.877 0.000 1.141 33 S CA 0.268 58.033 58.200 -0.725 0.000 0.843 33 S CB 1.378 64.351 63.200 -0.378 0.000 1.122 33 S HN 1.534 nan 8.310 nan 0.000 0.468 34 S N 1.266 116.705 115.700 -0.436 0.000 2.663 34 S HA 0.797 5.258 4.470 -0.015 0.000 0.264 34 S C -0.255 174.301 174.600 -0.074 0.000 1.112 34 S CA -0.028 58.020 58.200 -0.254 0.000 0.823 34 S CB 0.328 63.406 63.200 -0.203 0.000 1.111 34 S HN 2.473 nan 8.310 nan 0.000 0.476 35 G N 0.085 108.885 108.800 -0.001 0.000 2.484 35 G HA2 0.404 4.355 3.960 -0.015 0.000 0.685 35 G HA3 0.404 4.355 3.960 -0.015 0.000 0.685 35 G C -1.609 173.326 174.900 0.058 0.000 1.294 35 G CA 0.085 45.213 45.100 0.046 0.000 0.879 35 G HN 1.697 nan 8.290 nan 0.000 0.646 36 D N -0.461 119.994 120.400 0.091 0.000 2.251 36 D HA 0.615 5.246 4.640 -0.015 0.000 0.210 36 D C 0.956 177.328 176.300 0.120 0.000 1.304 36 D CA 0.968 55.031 54.000 0.105 0.000 0.912 36 D CB 0.474 41.360 40.800 0.144 0.000 1.553 36 D HN 1.009 nan 8.370 nan 0.000 0.526 37 K N 1.324 121.773 120.400 0.081 0.000 2.113 37 K HA -0.165 4.146 4.320 -0.015 0.000 0.208 37 K C 1.824 178.478 176.600 0.091 0.000 1.047 37 K CA 2.475 58.806 56.287 0.073 0.000 0.928 37 K CB -1.488 31.043 32.500 0.052 0.000 0.716 37 K HN 0.676 nan 8.250 nan 0.000 0.446 38 T N -2.821 111.792 114.554 0.098 0.000 2.881 38 T HA -0.032 4.309 4.350 -0.015 0.000 0.270 38 T C 1.455 176.276 174.700 0.202 0.000 1.068 38 T CA 1.212 63.376 62.100 0.106 0.000 1.131 38 T CB -0.255 68.652 68.868 0.064 0.000 0.871 38 T HN 0.334 nan 8.240 nan 0.000 0.479 39 F N 1.629 121.584 119.950 0.009 0.000 2.664 39 F HA 0.519 5.038 4.527 -0.015 0.000 0.303 39 F C 0.914 176.723 175.800 0.015 0.000 1.092 39 F CA -1.610 56.397 58.000 0.011 0.000 1.305 39 F CB -0.461 38.544 39.000 0.009 0.000 1.054 39 F HN 0.155 nan 8.300 nan 0.000 0.565 40 S N 1.356 117.113 115.700 0.095 0.000 3.628 40 S HA -0.198 4.263 4.470 -0.015 0.000 0.373 40 S C -0.241 174.329 174.600 -0.050 0.000 0.968 40 S CA 0.377 58.579 58.200 0.003 0.000 1.215 40 S CB -1.751 61.431 63.200 -0.030 0.000 0.912 40 S HN 0.289 nan 8.310 nan 0.000 0.495 41 L N 1.597 122.824 121.223 0.006 0.000 2.319 41 L HA 0.371 4.702 4.340 -0.015 0.000 0.281 41 L C 0.570 177.467 176.870 0.044 0.000 1.005 41 L CA -0.514 54.328 54.840 0.003 0.000 0.828 41 L CB 1.818 43.901 42.059 0.040 0.000 1.227 41 L HN 0.149 nan 8.230 nan 0.000 0.415 42 S N 2.914 118.640 115.700 0.043 0.000 2.558 42 S HA 0.074 4.535 4.470 -0.015 0.000 0.293 42 S C 0.133 174.780 174.600 0.079 0.000 1.292 42 S CA -0.179 58.059 58.200 0.063 0.000 1.063 42 S CB 0.307 63.549 63.200 0.070 0.000 0.831 42 S HN 0.392 nan 8.310 nan 0.000 0.499 43 K N 2.679 123.128 120.400 0.081 0.000 2.202 43 K HA 0.308 4.619 4.320 -0.015 0.000 0.264 43 K C 0.275 176.945 176.600 0.117 0.000 1.010 43 K CA -0.325 56.010 56.287 0.081 0.000 0.940 43 K CB 0.485 33.030 32.500 0.075 0.000 0.983 43 K HN 0.816 nan 8.250 nan 0.000 0.475 44 E N 0.617 120.885 120.200 0.113 0.000 2.401 44 E HA 0.401 4.742 4.350 -0.015 0.000 0.280 44 E C -1.515 175.171 176.600 0.144 0.000 1.039 44 E CA -1.119 55.396 56.400 0.192 0.000 0.814 44 E CB 1.789 31.644 29.700 0.258 0.000 1.275 44 E HN 0.351 nan 8.360 nan 0.000 0.448 45 K N 1.476 122.052 120.400 0.293 0.000 2.508 45 K HA 0.483 4.795 4.320 -0.015 0.000 0.260 45 K C -1.336 175.588 176.600 0.540 0.000 0.949 45 K CA -0.733 55.659 56.287 0.176 0.000 0.834 45 K CB 2.095 34.668 32.500 0.122 0.000 1.365 45 K HN 0.430 nan 8.250 nan 0.000 0.437 46 F N 1.722 121.668 119.950 -0.007 0.000 2.495 46 F HA 0.556 5.074 4.527 -0.015 0.000 0.327 46 F C -0.351 175.328 175.800 -0.201 0.000 1.103 46 F CA -1.090 57.012 58.000 0.170 0.000 0.949 46 F CB 1.295 40.447 39.000 0.252 0.000 1.142 46 F HN 0.312 nan 8.300 nan 0.000 0.457 47 F N 1.873 122.081 119.950 0.430 0.000 2.629 47 F HA 0.617 5.136 4.527 -0.014 0.000 0.316 47 F C -0.817 175.122 175.800 0.231 0.000 1.081 47 F CA -1.022 57.133 58.000 0.258 0.000 0.954 47 F CB 1.797 40.907 39.000 0.183 0.000 1.337 47 F HN 0.124 nan 8.300 nan 0.000 0.474 48 L N 2.892 124.324 121.223 0.348 0.000 2.349 48 L HA 0.592 4.923 4.340 -0.015 0.000 0.278 48 L C -1.187 175.792 176.870 0.182 0.000 0.996 48 L CA -0.400 54.580 54.840 0.233 0.000 0.825 48 L CB 1.757 43.903 42.059 0.145 0.000 1.243 48 L HN 0.487 nan 8.230 nan 0.000 0.412 49 I N 3.970 124.628 120.570 0.146 0.000 2.448 49 I HA 0.354 4.515 4.170 -0.015 0.000 0.281 49 I C 0.620 176.799 176.117 0.104 0.000 1.027 49 I CA -0.537 60.793 61.300 0.050 0.000 1.111 49 I CB 1.769 39.686 38.000 -0.138 0.000 1.236 49 I HN 0.814 nan 8.210 nan 0.000 0.452 50 A N 4.618 127.492 122.820 0.091 0.000 2.739 50 A HA -0.084 4.228 4.320 -0.015 0.000 0.296 50 A C 1.477 179.135 177.584 0.123 0.000 1.488 50 A CA 0.990 53.095 52.037 0.112 0.000 0.746 50 A CB -1.815 17.275 19.000 0.151 0.000 1.047 50 A HN 1.839 nan 8.150 nan 0.000 0.477 51 G N -2.927 105.940 108.800 0.112 0.000 2.212 51 G HA2 -0.113 3.838 3.960 -0.015 0.000 0.266 51 G HA3 -0.113 3.838 3.960 -0.015 0.000 0.266 51 G C 0.219 175.205 174.900 0.144 0.000 0.978 51 G CA 0.847 46.013 45.100 0.109 0.000 0.632 51 G HN 2.003 nan 8.290 nan 0.000 0.537 52 L N 0.483 121.813 121.223 0.177 0.000 2.305 52 L HA 0.692 5.024 4.340 -0.015 0.000 0.281 52 L C 0.206 177.247 176.870 0.284 0.000 1.085 52 L CA -1.246 53.719 54.840 0.209 0.000 0.813 52 L CB 0.481 42.678 42.059 0.230 0.000 1.157 52 L HN 0.242 nan 8.230 nan 0.000 0.436 53 W N 8.062 129.404 121.300 0.070 0.000 2.342 53 W HA 0.442 5.094 4.660 -0.013 0.000 0.310 53 W C -1.320 175.240 176.519 0.070 0.000 1.128 53 W CA -1.190 56.186 57.345 0.052 0.000 1.322 53 W CB 0.253 29.708 29.460 -0.008 0.000 1.251 53 W HN 0.195 nan 8.180 nan 0.000 0.439 54 I N 7.414 128.217 120.570 0.388 0.000 2.493 54 I HA 0.257 4.418 4.170 -0.015 0.000 0.298 54 I C -0.093 176.187 176.117 0.272 0.000 0.998 54 I CA -1.187 60.233 61.300 0.200 0.000 1.137 54 I CB 0.769 38.900 38.000 0.219 0.000 1.310 54 I HN 0.462 nan 8.210 nan 0.000 0.445 55 C N 7.673 127.031 119.300 0.097 0.000 2.340 55 C HA 0.672 5.123 4.460 -0.015 0.000 0.323 55 C C -0.620 174.541 174.990 0.285 0.000 1.260 55 C CA -0.438 58.715 59.018 0.224 0.000 1.464 55 C CB 0.124 27.799 27.740 -0.108 0.000 2.156 55 C HN 0.564 nan 8.230 nan 0.000 0.476 56 I N 6.910 127.743 120.570 0.438 0.000 2.378 56 I HA 0.435 4.597 4.170 -0.015 0.000 0.291 56 I C -0.067 176.238 176.117 0.314 0.000 0.992 56 I CA -0.307 61.189 61.300 0.326 0.000 1.154 56 I CB 1.408 39.621 38.000 0.355 0.000 1.315 56 I HN 0.789 nan 8.210 nan 0.000 0.448 57 M N 5.562 125.301 119.600 0.232 0.000 2.321 57 M HA 0.372 4.843 4.480 -0.015 0.000 0.315 57 M C -0.409 175.992 176.300 0.169 0.000 1.052 57 M CA -0.529 54.892 55.300 0.202 0.000 0.936 57 M CB 2.144 34.850 32.600 0.177 0.000 1.639 57 M HN 0.577 nan 8.290 nan 0.000 0.433 58 E N 3.028 123.318 120.200 0.151 0.000 2.259 58 E HA 0.594 4.935 4.350 -0.015 0.000 0.281 58 E C -0.610 176.053 176.600 0.105 0.000 1.037 58 E CA -0.091 56.386 56.400 0.128 0.000 0.854 58 E CB 0.956 30.724 29.700 0.113 0.000 1.051 58 E HN 0.876 nan 8.360 nan 0.000 0.409 59 G N 2.819 111.678 108.800 0.099 0.000 2.550 59 G HA2 0.103 4.054 3.960 -0.015 0.000 0.293 59 G HA3 0.103 4.054 3.960 -0.015 0.000 0.293 59 G C -0.997 173.945 174.900 0.070 0.000 1.402 59 G CA -0.624 44.523 45.100 0.078 0.000 0.784 59 G HN 0.503 nan 8.290 nan 0.000 0.482 60 D N 0.727 121.159 120.400 0.054 0.000 2.722 60 D HA 0.301 4.932 4.640 -0.015 0.000 0.239 60 D C 0.077 176.400 176.300 0.039 0.000 1.249 60 D CA 0.239 54.265 54.000 0.044 0.000 0.830 60 D CB 0.878 41.697 40.800 0.033 0.000 1.025 60 D HN 0.102 nan 8.370 nan 0.000 0.486 61 S N 0.952 116.681 115.700 0.048 0.000 2.448 61 S HA 0.336 4.797 4.470 -0.015 0.000 0.320 61 S C -0.502 174.117 174.600 0.032 0.000 1.071 61 S CA -0.584 57.639 58.200 0.038 0.000 1.113 61 S CB 0.834 64.061 63.200 0.045 0.000 0.972 61 S HN 0.194 nan 8.310 nan 0.000 0.465 62 L N 4.748 125.977 121.223 0.010 0.000 2.287 62 L HA 0.595 4.927 4.340 -0.015 0.000 0.287 62 L C -0.276 176.575 176.870 -0.032 0.000 1.022 62 L CA -0.283 54.548 54.840 -0.016 0.000 0.814 62 L CB 1.558 43.608 42.059 -0.015 0.000 1.217 62 L HN 0.524 nan 8.230 nan 0.000 0.420 63 Q N 3.208 122.969 119.800 -0.064 0.000 2.230 63 Q HA 0.308 4.639 4.340 -0.015 0.000 0.248 63 Q C -0.528 175.436 176.000 -0.061 0.000 0.915 63 Q CA -0.383 55.386 55.803 -0.057 0.000 0.900 63 Q CB 1.052 29.748 28.738 -0.069 0.000 1.229 63 Q HN 0.646 nan 8.270 nan 0.000 0.439 64 E N 3.246 123.425 120.200 -0.036 0.000 2.409 64 E HA 0.077 4.418 4.350 -0.015 0.000 0.257 64 E C -0.790 175.797 176.600 -0.021 0.000 1.150 64 E CA -0.163 56.218 56.400 -0.031 0.000 0.942 64 E CB 0.521 30.210 29.700 -0.018 0.000 0.979 64 E HN 0.558 nan 8.360 nan 0.000 0.447 65 R N 0.571 121.063 120.500 -0.013 0.000 2.401 65 R HA 0.191 4.522 4.340 -0.015 0.000 0.299 65 R C 0.293 176.638 176.300 0.074 0.000 1.064 65 R CA 0.454 56.581 56.100 0.045 0.000 1.000 65 R CB 0.579 30.890 30.300 0.019 0.000 0.973 65 R HN 0.812 nan 8.270 nan 0.000 0.438 66 T N -1.391 113.228 114.554 0.108 0.000 2.626 66 T HA 0.133 4.474 4.350 -0.015 0.000 0.279 66 T C -0.221 174.584 174.700 0.175 0.000 0.983 66 T CA -0.625 61.541 62.100 0.110 0.000 1.059 66 T CB 0.627 69.537 68.868 0.070 0.000 1.396 66 T HN 0.522 nan 8.240 nan 0.000 0.519 67 Y N 0.861 121.167 120.300 0.009 0.000 2.458 67 Y HA 0.428 4.972 4.550 -0.009 0.000 0.256 67 Y C 0.521 176.497 175.900 0.126 0.000 1.159 67 Y CA -1.448 56.657 58.100 0.007 0.000 1.261 67 Y CB -0.492 37.954 38.460 -0.023 0.000 1.119 67 Y HN 0.492 nan 8.280 nan 0.000 0.524 68 N N 2.852 121.565 118.700 0.023 0.000 2.458 68 N HA 0.042 4.773 4.740 -0.015 0.000 0.258 68 N C -0.511 174.970 175.510 -0.049 0.000 1.219 68 N CA 0.881 53.888 53.050 -0.072 0.000 0.902 68 N CB 0.245 38.696 38.487 -0.060 0.000 1.076 68 N HN 0.488 nan 8.380 nan 0.000 0.455 69 H N -0.511 118.380 119.070 -0.299 0.000 3.003 69 H HA 0.435 4.982 4.556 -0.015 0.000 0.327 69 H C -1.270 173.864 175.328 -0.322 0.000 1.353 69 H CA -0.707 55.152 56.048 -0.316 0.000 1.142 69 H CB 0.684 30.281 29.762 -0.274 0.000 1.864 69 H HN 0.260 nan 8.280 nan 0.000 0.529 70 I N 1.198 121.569 120.570 -0.333 0.000 2.493 70 I HA 0.650 4.811 4.170 -0.015 0.000 0.298 70 I C -0.045 175.901 176.117 -0.285 0.000 0.998 70 I CA -0.910 60.158 61.300 -0.386 0.000 1.137 70 I CB 1.823 39.607 38.000 -0.360 0.000 1.310 70 I HN 0.764 nan 8.210 nan 0.000 0.445 71 A N 5.625 128.212 122.820 -0.389 0.000 2.386 71 A HA 0.850 5.161 4.320 -0.015 0.000 0.311 71 A C -1.343 175.999 177.584 -0.403 0.000 1.068 71 A CA -0.355 51.537 52.037 -0.242 0.000 0.743 71 A CB 0.970 19.886 19.000 -0.139 0.000 1.258 71 A HN 0.534 nan 8.150 nan 0.000 0.429 72 F N 0.234 120.213 119.950 0.049 0.000 2.522 72 F HA 0.525 5.043 4.527 -0.015 0.000 0.324 72 F C 0.478 176.289 175.800 0.017 0.000 1.077 72 F CA -0.514 57.510 58.000 0.041 0.000 0.944 72 F CB 2.229 41.281 39.000 0.087 0.000 1.175 72 F HN 0.601 nan 8.300 nan 0.000 0.468 73 Q N 4.121 124.040 119.800 0.198 0.000 2.295 73 Q HA 0.530 4.861 4.340 -0.015 0.000 0.259 73 Q C -0.870 175.162 176.000 0.053 0.000 0.976 73 Q CA -0.018 55.837 55.803 0.088 0.000 0.923 73 Q CB 0.602 29.379 28.738 0.066 0.000 1.185 73 Q HN 0.589 nan 8.270 nan 0.000 0.410 74 I N -0.605 119.958 120.570 -0.012 0.000 3.516 74 I HA 0.612 4.773 4.170 -0.015 0.000 0.302 74 I C -0.757 175.351 176.117 -0.016 0.000 1.143 74 I CA -1.296 59.995 61.300 -0.015 0.000 1.003 74 I CB 1.767 39.713 38.000 -0.090 0.000 1.347 74 I HN 0.286 nan 8.210 nan 0.000 0.486 75 Q N 0.651 120.465 119.800 0.023 0.000 2.248 75 Q HA 0.425 4.756 4.340 -0.015 0.000 0.263 75 Q C 0.735 176.742 176.000 0.012 0.000 1.007 75 Q CA -0.656 55.154 55.803 0.010 0.000 0.877 75 Q CB 1.882 30.638 28.738 0.029 0.000 1.315 75 Q HN 0.827 nan 8.270 nan 0.000 0.454 76 S N 1.250 116.948 115.700 -0.004 0.000 2.387 76 S HA -0.212 4.249 4.470 -0.015 0.000 0.230 76 S C 1.173 175.788 174.600 0.024 0.000 1.035 76 S CA 1.917 60.120 58.200 0.004 0.000 1.014 76 S CB 0.014 63.214 63.200 0.001 0.000 0.836 76 S HN 0.558 nan 8.310 nan 0.000 0.466 77 E N 1.273 121.488 120.200 0.025 0.000 2.427 77 E HA -0.029 4.313 4.350 -0.015 0.000 0.196 77 E C 1.624 178.247 176.600 0.039 0.000 1.028 77 E CA 0.604 57.019 56.400 0.026 0.000 0.864 77 E CB -0.165 29.546 29.700 0.017 0.000 0.813 77 E HN 0.635 nan 8.360 nan 0.000 0.514 78 E N 0.234 120.477 120.200 0.072 0.000 2.447 78 E HA -0.000 4.341 4.350 -0.015 0.000 0.195 78 E C 1.691 178.393 176.600 0.171 0.000 1.028 78 E CA 0.140 56.614 56.400 0.122 0.000 0.876 78 E CB 0.268 30.108 29.700 0.233 0.000 0.885 78 E HN 0.054 nan 8.360 nan 0.000 0.500 79 V N 2.578 122.564 119.914 0.120 0.000 2.250 79 V HA -0.335 3.776 4.120 -0.015 0.000 0.250 79 V C 1.881 178.030 176.094 0.092 0.000 1.060 79 V CA 2.232 64.598 62.300 0.110 0.000 1.030 79 V CB -0.443 31.423 31.823 0.071 0.000 0.643 79 V HN 0.294 nan 8.190 nan 0.000 0.445 80 D N -0.549 119.882 120.400 0.052 0.000 2.144 80 D HA -0.157 4.474 4.640 -0.015 0.000 0.199 80 D C 2.180 178.478 176.300 -0.004 0.000 0.984 80 D CA 1.339 55.353 54.000 0.024 0.000 0.834 80 D CB -0.103 40.704 40.800 0.011 0.000 0.955 80 D HN 0.616 nan 8.370 nan 0.000 0.465 81 E N -0.094 120.090 120.200 -0.026 0.000 2.107 81 E HA -0.143 4.198 4.350 -0.015 0.000 0.191 81 E C 2.028 178.525 176.600 -0.173 0.000 0.982 81 E CA 0.582 56.912 56.400 -0.117 0.000 0.809 81 E CB -0.167 29.425 29.700 -0.180 0.000 0.756 81 E HN 0.431 nan 8.360 nan 0.000 0.459 82 Y N 1.369 121.610 120.300 -0.098 0.000 2.263 82 Y HA -0.153 4.388 4.550 -0.014 0.000 0.292 82 Y C 2.740 178.534 175.900 -0.177 0.000 1.130 82 Y CA 1.397 59.403 58.100 -0.156 0.000 1.179 82 Y CB -0.161 38.214 38.460 -0.143 0.000 0.998 82 Y HN -0.001 nan 8.280 nan 0.000 0.532 83 T N -0.426 114.149 114.554 0.036 0.000 2.684 83 T HA -0.255 4.087 4.350 -0.015 0.000 0.267 83 T C 1.670 176.338 174.700 -0.053 0.000 1.036 83 T CA 1.757 63.850 62.100 -0.011 0.000 1.148 83 T CB -0.271 68.608 68.868 0.018 0.000 0.863 83 T HN 0.226 nan 8.240 nan 0.000 0.436 84 E N 1.196 121.362 120.200 -0.057 0.000 2.038 84 E HA -0.097 4.244 4.350 -0.015 0.000 0.195 84 E C 2.383 178.922 176.600 -0.102 0.000 1.000 84 E CA 1.308 57.666 56.400 -0.070 0.000 0.803 84 E CB -0.125 29.530 29.700 -0.074 0.000 0.750 84 E HN 0.374 nan 8.360 nan 0.000 0.448 85 R N -0.184 120.226 120.500 -0.150 0.000 2.105 85 R HA -0.105 4.226 4.340 -0.015 0.000 0.239 85 R C 2.470 178.656 176.300 -0.190 0.000 1.135 85 R CA 1.618 57.606 56.100 -0.187 0.000 0.967 85 R CB -0.417 29.719 30.300 -0.274 0.000 0.861 85 R HN 0.321 nan 8.270 nan 0.000 0.442 86 I N 0.633 121.074 120.570 -0.216 0.000 2.286 86 I HA -0.213 3.948 4.170 -0.015 0.000 0.245 86 I C 2.062 178.106 176.117 -0.121 0.000 1.104 86 I CA 1.160 62.300 61.300 -0.266 0.000 1.397 86 I CB -0.241 37.496 38.000 -0.438 0.000 1.072 86 I HN 0.089 nan 8.210 nan 0.000 0.417 87 K N 1.314 121.669 120.400 -0.075 0.000 2.063 87 K HA -0.177 4.135 4.320 -0.015 0.000 0.208 87 K C 2.307 178.902 176.600 -0.008 0.000 1.048 87 K CA 1.576 57.850 56.287 -0.021 0.000 0.928 87 K CB -0.334 32.159 32.500 -0.012 0.000 0.713 87 K HN 0.307 nan 8.250 nan 0.000 0.442 88 A N 1.464 124.266 122.820 -0.029 0.000 1.948 88 A HA -0.191 4.120 4.320 -0.015 0.000 0.220 88 A C 2.097 179.692 177.584 0.018 0.000 1.177 88 A CA 1.462 53.490 52.037 -0.014 0.000 0.636 88 A CB -0.672 18.304 19.000 -0.040 0.000 0.815 88 A HN 0.217 nan 8.150 nan 0.000 0.449 89 L N -1.578 119.658 121.223 0.022 0.000 2.275 89 L HA 0.042 4.373 4.340 -0.015 0.000 0.215 89 L C 1.823 178.782 176.870 0.147 0.000 1.119 89 L CA 0.787 55.687 54.840 0.101 0.000 0.790 89 L CB -0.287 41.847 42.059 0.124 0.000 0.919 89 L HN 0.649 nan 8.230 nan 0.000 0.443 90 G N 0.209 109.072 108.800 0.105 0.000 2.147 90 G HA2 -0.243 3.708 3.960 -0.015 0.000 0.244 90 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.244 90 G C 0.273 175.268 174.900 0.159 0.000 1.005 90 G CA 0.233 45.406 45.100 0.121 0.000 0.713 90 G HN 0.289 nan 8.290 nan 0.000 0.515 91 V N -2.200 117.808 119.914 0.156 0.000 2.686 91 V HA 0.732 4.843 4.120 -0.015 0.000 0.295 91 V C 0.774 176.985 176.094 0.194 0.000 1.057 91 V CA -0.726 61.673 62.300 0.164 0.000 1.012 91 V CB 1.809 33.720 31.823 0.147 0.000 1.006 91 V HN 0.469 nan 8.190 nan 0.000 0.477 92 E N 3.430 123.765 120.200 0.224 0.000 2.480 92 E HA 0.186 4.528 4.350 -0.015 0.000 0.258 92 E C -0.621 176.188 176.600 0.349 0.000 0.984 92 E CA 0.011 56.565 56.400 0.256 0.000 0.930 92 E CB 0.426 30.270 29.700 0.239 0.000 0.936 92 E HN 0.737 nan 8.360 nan 0.000 0.466 93 M N 4.234 123.992 119.600 0.264 0.000 2.383 93 M HA 0.336 4.808 4.480 -0.015 0.000 0.325 93 M C -0.239 176.196 176.300 0.225 0.000 1.092 93 M CA -1.047 54.416 55.300 0.270 0.000 0.961 93 M CB 1.905 34.620 32.600 0.192 0.000 1.672 93 M HN 0.215 nan 8.290 nan 0.000 0.438 94 K N 2.274 122.811 120.400 0.227 0.000 2.202 94 K HA 0.465 4.777 4.320 -0.015 0.000 0.264 94 K C -2.286 174.387 176.600 0.122 0.000 1.010 94 K CA -1.286 55.091 56.287 0.151 0.000 0.940 94 K CB 0.148 32.700 32.500 0.088 0.000 0.983 94 K HN 0.359 nan 8.250 nan 0.000 0.475 95 P HA 0.044 nan 4.420 nan 0.000 0.274 95 P C -0.273 177.063 177.300 0.059 0.000 1.260 95 P CA -0.453 62.682 63.100 0.059 0.000 0.793 95 P CB 0.428 32.147 31.700 0.031 0.000 1.048 96 E N 0.827 121.062 120.200 0.059 0.000 2.437 96 E HA -0.029 4.312 4.350 -0.015 0.000 0.263 96 E C -0.244 176.375 176.600 0.031 0.000 1.030 96 E CA -0.081 56.359 56.400 0.067 0.000 0.934 96 E CB 0.476 30.211 29.700 0.059 0.000 0.943 96 E HN 0.199 nan 8.360 nan 0.000 0.444 97 R N 3.698 124.223 120.500 0.042 0.000 2.474 97 R HA 0.363 4.694 4.340 -0.015 0.000 0.295 97 R C -2.311 173.993 176.300 0.008 0.000 0.980 97 R CA -1.789 54.305 56.100 -0.011 0.000 0.934 97 R CB 1.027 31.308 30.300 -0.032 0.000 1.101 97 R HN 0.387 nan 8.270 nan 0.000 0.469 98 P HA 0.096 nan 4.420 nan 0.000 0.268 98 P C -1.298 176.009 177.300 0.011 0.000 1.204 98 P CA -0.006 63.091 63.100 -0.004 0.000 0.768 98 P CB 0.655 32.342 31.700 -0.023 0.000 0.842 99 R N 1.043 121.559 120.500 0.026 0.000 2.855 99 R HA 0.720 5.051 4.340 -0.015 0.000 0.266 99 R C -0.314 176.007 176.300 0.034 0.000 1.034 99 R CA -0.955 55.169 56.100 0.039 0.000 0.944 99 R CB 0.789 31.128 30.300 0.064 0.000 1.219 99 R HN 0.220 nan 8.270 nan 0.000 0.474 100 V N -1.719 118.217 119.914 0.037 0.000 6.042 100 V HA 0.499 4.610 4.120 -0.015 0.000 0.274 100 V C -0.594 175.523 176.094 0.037 0.000 1.560 100 V CA -0.613 61.706 62.300 0.031 0.000 0.633 100 V CB 0.453 32.293 31.823 0.027 0.000 1.429 100 V HN 0.658 nan 8.190 nan 0.000 0.386 101 Q N -0.155 119.666 119.800 0.035 0.000 2.337 101 Q HA 0.634 4.965 4.340 -0.015 0.000 0.270 101 Q C 0.346 176.370 176.000 0.040 0.000 1.043 101 Q CA 0.217 56.042 55.803 0.036 0.000 0.794 101 Q CB 1.166 29.920 28.738 0.028 0.000 1.281 101 Q HN 1.436 nan 8.270 nan 0.000 0.446 102 G N 2.363 111.191 108.800 0.047 0.000 2.307 102 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.210 102 G HA3 -0.215 3.736 3.960 -0.015 0.000 0.210 102 G C -0.204 174.741 174.900 0.075 0.000 1.005 102 G CA 0.161 45.291 45.100 0.050 0.000 0.634 102 G HN 0.559 nan 8.290 nan 0.000 0.496 103 E N 1.114 121.369 120.200 0.091 0.000 2.174 103 E HA 0.608 4.949 4.350 -0.015 0.000 0.282 103 E C 0.861 177.566 176.600 0.175 0.000 0.992 103 E CA -0.380 56.110 56.400 0.150 0.000 0.803 103 E CB 1.511 31.282 29.700 0.118 0.000 1.090 103 E HN 0.511 nan 8.360 nan 0.000 0.396 104 G N 3.001 111.946 108.800 0.241 0.000 2.553 104 G HA2 0.183 4.134 3.960 -0.015 0.000 0.278 104 G HA3 0.183 4.134 3.960 -0.015 0.000 0.278 104 G C -0.103 174.929 174.900 0.221 0.000 1.349 104 G CA -0.870 44.320 45.100 0.150 0.000 1.037 104 G HN 0.516 nan 8.290 nan 0.000 0.508 105 R N -1.314 119.269 120.500 0.139 0.000 2.649 105 R HA 0.566 4.897 4.340 -0.015 0.000 0.270 105 R C -0.374 176.064 176.300 0.230 0.000 1.105 105 R CA -0.045 56.150 56.100 0.158 0.000 1.193 105 R CB 0.804 31.165 30.300 0.101 0.000 1.120 105 R HN 0.406 nan 8.270 nan 0.000 0.561 106 S N -0.251 115.577 115.700 0.212 0.000 2.596 106 S HA 0.524 4.986 4.470 -0.015 0.000 0.270 106 S C -1.123 173.572 174.600 0.158 0.000 1.155 106 S CA -0.711 57.601 58.200 0.187 0.000 0.827 106 S CB 1.592 64.895 63.200 0.173 0.000 1.130 106 S HN 0.379 nan 8.310 nan 0.000 0.467 107 I N 2.244 122.870 120.570 0.095 0.000 2.468 107 I HA 0.384 4.545 4.170 -0.015 0.000 0.285 107 I C -1.617 174.621 176.117 0.201 0.000 1.039 107 I CA -0.464 60.952 61.300 0.193 0.000 1.074 107 I CB 1.252 39.362 38.000 0.184 0.000 1.228 107 I HN 0.545 nan 8.210 nan 0.000 0.436 108 Y N 6.794 127.228 120.300 0.223 0.000 2.342 108 Y HA 0.686 5.231 4.550 -0.008 0.000 0.334 108 Y C -0.147 175.902 175.900 0.248 0.000 1.067 108 Y CA -0.476 57.689 58.100 0.108 0.000 1.128 108 Y CB 1.549 39.982 38.460 -0.046 0.000 1.200 108 Y HN 0.459 nan 8.280 nan 0.000 0.464 109 F N -0.409 119.619 119.950 0.130 0.000 2.741 109 F HA 0.665 5.183 4.527 -0.015 0.000 0.311 109 F C -2.275 173.585 175.800 0.100 0.000 1.149 109 F CA -1.986 56.089 58.000 0.125 0.000 0.930 109 F CB 1.066 40.179 39.000 0.189 0.000 1.312 109 F HN 0.256 nan 8.300 nan 0.000 0.450 110 Y N 0.849 121.371 120.300 0.369 0.000 2.567 110 Y HA 0.451 4.990 4.550 -0.018 0.000 0.333 110 Y C 0.248 176.233 175.900 0.141 0.000 1.106 110 Y CA -0.435 57.801 58.100 0.227 0.000 1.157 110 Y CB 1.131 39.651 38.460 0.099 0.000 1.277 110 Y HN 0.768 nan 8.280 nan 0.000 0.490 111 D N -0.374 120.101 120.400 0.124 0.000 2.350 111 D HA 0.118 4.749 4.640 -0.015 0.000 0.272 111 D C 0.004 175.920 176.300 -0.639 0.000 1.204 111 D CA 0.144 53.679 54.000 -0.776 0.000 1.124 111 D CB -0.149 40.383 40.800 -0.446 0.000 1.189 111 D HN 0.438 nan 8.370 nan 0.000 0.556 112 F N -1.095 118.786 119.950 -0.114 0.000 2.682 112 F HA 0.332 4.850 4.527 -0.015 0.000 0.308 112 F C 0.557 176.357 175.800 0.000 0.000 1.093 112 F CA -0.460 57.514 58.000 -0.043 0.000 1.244 112 F CB 0.709 39.679 39.000 -0.050 0.000 1.052 112 F HN -0.050 nan 8.300 nan 0.000 0.573 113 D N 0.544 121.042 120.400 0.164 0.000 2.891 113 D HA 0.077 4.709 4.640 -0.015 0.000 0.332 113 D C -0.300 175.891 176.300 -0.182 0.000 1.369 113 D CA 0.033 54.063 54.000 0.049 0.000 0.827 113 D CB -0.026 40.870 40.800 0.160 0.000 1.141 113 D HN 0.018 nan 8.370 nan 0.000 0.464 114 N N 1.123 119.774 118.700 -0.082 0.000 2.708 114 N HA -0.198 4.533 4.740 -0.015 0.000 0.249 114 N C -0.716 174.762 175.510 -0.053 0.000 1.097 114 N CA 0.912 53.922 53.050 -0.067 0.000 0.710 114 N CB -1.851 36.558 38.487 -0.130 0.000 1.032 114 N HN 0.584 nan 8.380 nan 0.000 0.551 115 H N -0.050 119.107 119.070 0.146 0.000 2.552 115 H HA 0.436 4.985 4.556 -0.013 0.000 0.311 115 H C 0.357 175.602 175.328 -0.138 0.000 1.071 115 H CA -0.727 55.287 56.048 -0.057 0.000 1.307 115 H CB 1.077 30.767 29.762 -0.120 0.000 1.416 115 H HN 0.120 nan 8.280 nan 0.000 0.464 116 L N 4.514 125.624 121.223 -0.189 0.000 2.290 116 L HA 0.364 4.695 4.340 -0.015 0.000 0.284 116 L C -1.443 175.102 176.870 -0.542 0.000 1.078 116 L CA 0.108 54.703 54.840 -0.408 0.000 0.815 116 L CB -0.217 41.630 42.059 -0.353 0.000 1.162 116 L HN 0.434 nan 8.230 nan 0.000 0.435 117 F N 3.135 122.844 119.950 -0.402 0.000 2.556 117 F HA 0.595 5.114 4.527 -0.013 0.000 0.327 117 F C 0.023 175.451 175.800 -0.620 0.000 1.059 117 F CA -0.534 57.185 58.000 -0.469 0.000 0.953 117 F CB 1.769 40.398 39.000 -0.618 0.000 1.227 117 F HN 0.502 nan 8.300 nan 0.000 0.478 118 E N 2.256 122.364 120.200 -0.154 0.000 2.292 118 E HA 0.487 4.828 4.350 -0.015 0.000 0.272 118 E C -2.035 174.587 176.600 0.038 0.000 0.881 118 E CA -0.604 55.600 56.400 -0.327 0.000 0.754 118 E CB 1.679 30.987 29.700 -0.654 0.000 1.201 118 E HN 0.635 nan 8.360 nan 0.000 0.425 119 L N 4.490 125.759 121.223 0.078 0.000 2.295 119 L HA 0.343 4.674 4.340 -0.015 0.000 0.281 119 L C -0.694 176.215 176.870 0.064 0.000 1.018 119 L CA -0.869 54.032 54.840 0.101 0.000 0.841 119 L CB 0.885 42.931 42.059 -0.022 0.000 1.218 119 L HN 0.581 nan 8.230 nan 0.000 0.424 120 H N 2.809 121.861 119.070 -0.029 0.000 2.488 120 H HA 0.410 4.958 4.556 -0.013 0.000 0.322 120 H C 0.316 175.645 175.328 0.002 0.000 1.078 120 H CA -0.513 55.521 56.048 -0.023 0.000 1.260 120 H CB 1.989 31.736 29.762 -0.025 0.000 1.425 120 H HN 0.595 nan 8.280 nan 0.000 0.471 121 A N 3.808 126.410 122.820 -0.363 0.000 2.337 121 A HA 0.359 4.670 4.320 -0.015 0.000 0.227 121 A C 0.983 178.281 177.584 -0.476 0.000 1.259 121 A CA 0.419 52.267 52.037 -0.316 0.000 0.870 121 A CB -0.396 18.539 19.000 -0.108 0.000 0.927 121 A HN 0.730 nan 8.150 nan 0.000 0.497 122 G N -1.074 107.038 108.800 -1.147 0.000 2.537 122 G HA2 0.530 4.481 3.960 -0.015 0.000 0.308 122 G HA3 0.530 4.481 3.960 -0.015 0.000 0.308 122 G C -0.241 174.510 174.900 -0.248 0.000 1.237 122 G CA 0.157 44.940 45.100 -0.528 0.000 0.968 122 G HN 0.388 nan 8.290 nan 0.000 0.481 123 T N -1.382 113.162 114.554 -0.016 0.000 2.950 123 T HA 0.388 4.729 4.350 -0.015 0.000 0.288 123 T C 1.128 175.882 174.700 0.091 0.000 1.035 123 T CA -0.654 61.472 62.100 0.044 0.000 1.028 123 T CB 1.602 70.479 68.868 0.014 0.000 1.109 123 T HN 0.383 nan 8.240 nan 0.000 0.514 124 L N 0.522 121.787 121.223 0.070 0.000 2.353 124 L HA 0.047 4.378 4.340 -0.015 0.000 0.220 124 L C 2.194 179.087 176.870 0.040 0.000 1.133 124 L CA 1.627 56.498 54.840 0.053 0.000 0.798 124 L CB -1.046 41.029 42.059 0.027 0.000 0.922 124 L HN 0.671 nan 8.230 nan 0.000 0.445 125 E N -0.167 120.053 120.200 0.034 0.000 1.999 125 E HA -0.240 4.101 4.350 -0.015 0.000 0.194 125 E C 2.063 178.680 176.600 0.029 0.000 0.995 125 E CA 1.511 57.926 56.400 0.025 0.000 0.825 125 E CB -0.687 29.024 29.700 0.018 0.000 0.777 125 E HN 0.556 nan 8.360 nan 0.000 0.459 126 Q N 0.544 120.363 119.800 0.031 0.000 2.156 126 Q HA -0.218 4.113 4.340 -0.015 0.000 0.211 126 Q C 2.273 178.298 176.000 0.043 0.000 0.995 126 Q CA 2.156 57.979 55.803 0.033 0.000 0.877 126 Q CB -0.269 28.489 28.738 0.033 0.000 0.920 126 Q HN 0.151 nan 8.270 nan 0.000 0.416 127 R N 0.443 120.978 120.500 0.057 0.000 2.070 127 R HA -0.097 4.234 4.340 -0.015 0.000 0.232 127 R C 1.788 178.110 176.300 0.037 0.000 1.138 127 R CA 1.326 57.460 56.100 0.057 0.000 0.936 127 R CB -0.178 30.164 30.300 0.070 0.000 0.839 127 R HN 0.256 nan 8.270 nan 0.000 0.429 128 L N 0.619 121.860 121.223 0.030 0.000 2.610 128 L HA 0.008 4.339 4.340 -0.015 0.000 0.232 128 L C 2.755 179.636 176.870 0.018 0.000 1.149 128 L CA 0.765 55.617 54.840 0.020 0.000 0.872 128 L CB -0.427 41.641 42.059 0.015 0.000 0.992 128 L HN 0.343 nan 8.230 nan 0.000 0.447 129 K N 0.551 120.964 120.400 0.020 0.000 2.025 129 K HA -0.139 4.172 4.320 -0.015 0.000 0.207 129 K C 2.109 178.719 176.600 0.016 0.000 1.049 129 K CA 0.895 57.192 56.287 0.017 0.000 0.933 129 K CB -0.462 32.048 32.500 0.018 0.000 0.714 129 K HN 0.226 nan 8.250 nan 0.000 0.438 130 R N -0.908 119.603 120.500 0.018 0.000 2.147 130 R HA -0.114 4.217 4.340 -0.015 0.000 0.225 130 R C 2.213 178.521 176.300 0.013 0.000 1.120 130 R CA 1.961 58.071 56.100 0.017 0.000 0.891 130 R CB -1.569 28.743 30.300 0.020 0.000 0.822 130 R HN 0.627 nan 8.270 nan 0.000 0.433 131 Y N 0.000 120.308 120.300 0.014 0.000 2.660 131 Y HA 0.000 4.541 4.550 -0.015 0.000 0.201 131 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 131 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758