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 1zps_1_B DATA FIRST_RESID 4 DATA SEQUENCE SKGDVNILLN FRHNINGEDL IIAVAQDHET GEVLMVAYMN REALRRTLET DATA SEQUENCE GTAHYWSTSR GKLWLKGESS GHVQRVKDVL VDCDGDAVVL KVEQEGGACH DATA SEQUENCE TGYRSCFYRS IDGDELKVRE DAVKVFDP 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 5 K N 0.891 121.287 120.400 -0.007 0.000 2.063 5 K HA -0.076 4.240 4.320 -0.007 0.000 0.208 5 K C 2.057 178.655 176.600 -0.004 0.000 1.048 5 K CA 1.493 57.777 56.287 -0.005 0.000 0.928 5 K CB -0.527 31.968 32.500 -0.008 0.000 0.713 5 K HN 0.717 nan 8.250 nan 0.000 0.442 6 G N 1.736 110.530 108.800 -0.011 0.000 2.470 6 G HA2 -0.232 3.723 3.960 -0.007 0.000 0.220 6 G HA3 -0.232 3.723 3.960 -0.007 0.000 0.220 6 G C 0.921 175.820 174.900 -0.002 0.000 1.121 6 G CA 0.798 45.891 45.100 -0.013 0.000 0.766 6 G HN 0.234 nan 8.290 nan 0.000 0.553 7 D N 0.362 120.761 120.400 -0.002 0.000 2.350 7 D HA -0.058 4.578 4.640 -0.007 0.000 0.216 7 D C 2.471 178.783 176.300 0.019 0.000 0.968 7 D CA 0.261 54.263 54.000 0.003 0.000 0.894 7 D CB 0.157 40.956 40.800 -0.002 0.000 0.909 7 D HN 0.229 nan 8.370 nan 0.000 0.520 8 V N 2.998 122.926 119.914 0.023 0.000 2.867 8 V HA -0.234 3.882 4.120 -0.007 0.000 0.260 8 V C 2.309 178.441 176.094 0.062 0.000 1.099 8 V CA 1.275 63.594 62.300 0.032 0.000 1.122 8 V CB -0.837 31.001 31.823 0.025 0.000 0.708 8 V HN 0.382 nan 8.190 nan 0.000 0.490 9 N N 1.179 119.929 118.700 0.084 0.000 2.258 9 N HA -0.249 4.487 4.740 -0.007 0.000 0.187 9 N C 1.902 177.533 175.510 0.201 0.000 1.012 9 N CA 1.850 55.006 53.050 0.177 0.000 0.870 9 N CB -0.377 38.200 38.487 0.150 0.000 0.977 9 N HN 0.564 nan 8.380 nan 0.000 0.434 10 I N 0.589 121.220 120.570 0.103 0.000 2.567 10 I HA -0.133 4.032 4.170 -0.007 0.000 0.257 10 I C 1.823 177.992 176.117 0.087 0.000 1.184 10 I CA 0.625 61.976 61.300 0.086 0.000 1.451 10 I CB 0.098 38.122 38.000 0.039 0.000 1.089 10 I HN 0.105 nan 8.210 nan 0.000 0.441 11 L N 0.209 121.476 121.223 0.072 0.000 2.418 11 L HA 0.024 4.360 4.340 -0.007 0.000 0.218 11 L C 0.494 177.384 176.870 0.034 0.000 1.125 11 L CA 0.030 54.896 54.840 0.043 0.000 0.835 11 L CB -0.242 41.833 42.059 0.026 0.000 0.953 11 L HN 0.146 nan 8.230 nan 0.000 0.454 12 L N -0.416 120.840 121.223 0.055 0.000 2.399 12 L HA 0.180 4.515 4.340 -0.007 0.000 0.265 12 L C -0.124 176.718 176.870 -0.047 0.000 1.089 12 L CA 0.244 55.051 54.840 -0.056 0.000 0.802 12 L CB 0.824 42.765 42.059 -0.197 0.000 1.180 12 L HN -0.010 nan 8.230 nan 0.000 0.454 13 N N 1.285 119.882 118.700 -0.172 0.000 2.558 13 N HA 0.332 5.068 4.740 -0.007 0.000 0.242 13 N C -1.270 174.118 175.510 -0.202 0.000 0.979 13 N CA -0.225 52.770 53.050 -0.091 0.000 0.931 13 N CB 0.483 38.927 38.487 -0.072 0.000 1.122 13 N HN 0.340 nan 8.380 nan 0.000 0.508 14 F N 2.220 122.156 119.950 -0.023 0.000 2.626 14 F HA 0.182 4.705 4.527 -0.007 0.000 0.353 14 F C 1.546 177.302 175.800 -0.074 0.000 1.230 14 F CA -0.568 57.425 58.000 -0.013 0.000 1.298 14 F CB 0.019 39.005 39.000 -0.023 0.000 1.670 14 F HN 0.415 nan 8.300 nan 0.000 0.633 15 R N -0.707 119.730 120.500 -0.104 0.000 2.427 15 R HA 0.196 4.532 4.340 -0.007 0.000 0.262 15 R C -0.803 175.332 176.300 -0.276 0.000 0.943 15 R CA -0.282 55.705 56.100 -0.189 0.000 1.081 15 R CB -0.456 29.709 30.300 -0.225 0.000 1.166 15 R HN 0.383 nan 8.270 nan 0.000 0.534 16 H N 0.949 120.046 119.070 0.045 0.000 2.641 16 H HA 0.232 4.785 4.556 -0.005 0.000 0.295 16 H C -0.787 174.520 175.328 -0.035 0.000 1.070 16 H CA -0.711 55.354 56.048 0.029 0.000 1.257 16 H CB 0.770 30.588 29.762 0.094 0.000 1.393 16 H HN 0.073 nan 8.280 nan 0.000 0.464 17 N N 4.281 123.004 118.700 0.038 0.000 2.422 17 N HA 0.196 4.931 4.740 -0.007 0.000 0.266 17 N C -0.972 174.519 175.510 -0.031 0.000 1.007 17 N CA -0.267 52.773 53.050 -0.016 0.000 0.941 17 N CB 0.700 39.178 38.487 -0.015 0.000 1.115 17 N HN 0.592 nan 8.380 nan 0.000 0.492 18 I N 3.388 123.916 120.570 -0.071 0.000 2.448 18 I HA 0.162 4.328 4.170 -0.007 0.000 0.281 18 I C -0.050 176.080 176.117 0.023 0.000 1.027 18 I CA -0.633 60.639 61.300 -0.047 0.000 1.111 18 I CB 0.838 38.757 38.000 -0.136 0.000 1.236 18 I HN 0.508 nan 8.210 nan 0.000 0.452 19 N N 5.137 123.858 118.700 0.035 0.000 2.735 19 N HA -0.197 4.538 4.740 -0.007 0.000 0.248 19 N C 0.906 176.449 175.510 0.055 0.000 1.083 19 N CA 1.226 54.312 53.050 0.060 0.000 0.703 19 N CB -0.898 37.650 38.487 0.102 0.000 1.005 19 N HN 1.160 nan 8.380 nan 0.000 0.550 20 G N -1.090 107.717 108.800 0.012 0.000 2.217 20 G HA2 -0.327 3.628 3.960 -0.007 0.000 0.246 20 G HA3 -0.327 3.628 3.960 -0.007 0.000 0.246 20 G C -0.157 174.700 174.900 -0.070 0.000 0.990 20 G CA 0.568 45.662 45.100 -0.011 0.000 0.627 20 G HN 0.553 nan 8.290 nan 0.000 0.522 21 E N 1.825 121.955 120.200 -0.118 0.000 2.156 21 E HA 0.496 4.842 4.350 -0.007 0.000 0.279 21 E C -0.611 175.835 176.600 -0.256 0.000 0.965 21 E CA -0.691 55.518 56.400 -0.319 0.000 0.789 21 E CB 0.578 29.860 29.700 -0.697 0.000 1.098 21 E HN 0.226 nan 8.360 nan 0.000 0.397 22 D N 4.623 124.893 120.400 -0.217 0.000 2.312 22 D HA 0.254 4.890 4.640 -0.007 0.000 0.252 22 D C -0.194 176.117 176.300 0.019 0.000 1.150 22 D CA 0.167 54.127 54.000 -0.068 0.000 0.870 22 D CB 0.696 41.477 40.800 -0.030 0.000 1.153 22 D HN 0.336 nan 8.370 nan 0.000 0.457 23 L N 1.587 122.903 121.223 0.155 0.000 2.359 23 L HA 0.584 4.919 4.340 -0.007 0.000 0.256 23 L C 0.005 177.137 176.870 0.437 0.000 1.026 23 L CA -1.189 53.841 54.840 0.316 0.000 0.828 23 L CB 1.935 44.079 42.059 0.141 0.000 1.406 23 L HN 0.267 nan 8.230 nan 0.000 0.413 24 I N -1.298 119.498 120.570 0.378 0.000 2.797 24 I HA 0.590 4.756 4.170 -0.007 0.000 0.307 24 I C -0.747 175.524 176.117 0.256 0.000 1.033 24 I CA -0.862 60.568 61.300 0.218 0.000 1.071 24 I CB 2.082 39.965 38.000 -0.194 0.000 1.255 24 I HN 0.367 nan 8.210 nan 0.000 0.445 25 I N 3.404 124.014 120.570 0.066 0.000 2.395 25 I HA 0.552 4.718 4.170 -0.007 0.000 0.289 25 I C 0.269 176.373 176.117 -0.021 0.000 1.023 25 I CA -0.250 60.996 61.300 -0.091 0.000 1.350 25 I CB 1.545 39.406 38.000 -0.233 0.000 1.409 25 I HN 0.783 nan 8.210 nan 0.000 0.507 26 A N 6.550 129.368 122.820 -0.003 0.000 2.343 26 A HA 0.744 5.060 4.320 -0.007 0.000 0.316 26 A C -0.867 176.747 177.584 0.050 0.000 1.104 26 A CA -0.488 51.601 52.037 0.086 0.000 0.768 26 A CB 1.346 20.502 19.000 0.260 0.000 1.213 26 A HN 0.431 nan 8.150 nan 0.000 0.456 27 V N 2.051 121.996 119.914 0.052 0.000 2.384 27 V HA 0.632 4.748 4.120 -0.007 0.000 0.287 27 V C 0.548 176.690 176.094 0.081 0.000 1.020 27 V CA -0.408 61.915 62.300 0.038 0.000 0.850 27 V CB 1.284 33.104 31.823 -0.005 0.000 0.987 27 V HN 1.142 nan 8.190 nan 0.000 0.436 28 A N 4.771 127.654 122.820 0.105 0.000 2.289 28 A HA 0.705 5.021 4.320 -0.007 0.000 0.298 28 A C -0.276 177.363 177.584 0.092 0.000 1.208 28 A CA -0.354 51.762 52.037 0.132 0.000 0.845 28 A CB 0.762 19.871 19.000 0.182 0.000 1.125 28 A HN 0.845 nan 8.150 nan 0.000 0.517 29 Q N 2.244 122.091 119.800 0.079 0.000 2.347 29 Q HA 0.221 4.556 4.340 -0.007 0.000 0.271 29 Q C -1.281 174.758 176.000 0.066 0.000 1.064 29 Q CA -0.754 55.081 55.803 0.053 0.000 0.800 29 Q CB 1.699 30.453 28.738 0.027 0.000 1.304 29 Q HN 0.789 nan 8.270 nan 0.000 0.438 30 D N 2.149 122.574 120.400 0.042 0.000 2.434 30 D HA -0.078 4.557 4.640 -0.007 0.000 0.252 30 D C 0.898 177.197 176.300 -0.001 0.000 1.185 30 D CA 0.521 54.529 54.000 0.013 0.000 0.886 30 D CB 0.752 41.535 40.800 -0.029 0.000 1.148 30 D HN 0.804 nan 8.370 nan 0.000 0.483 31 H N 2.601 121.684 119.070 0.022 0.000 2.489 31 H HA -0.105 4.447 4.556 -0.007 0.000 0.293 31 H C 1.430 176.765 175.328 0.012 0.000 1.066 31 H CA 1.968 58.026 56.048 0.016 0.000 1.305 31 H CB 0.128 29.900 29.762 0.016 0.000 1.386 31 H HN 0.621 nan 8.280 nan 0.000 0.551 32 E N 0.269 120.161 120.200 -0.513 0.000 2.206 32 E HA -0.054 4.292 4.350 -0.007 0.000 0.195 32 E C 1.943 178.461 176.600 -0.136 0.000 0.935 32 E CA 0.807 57.027 56.400 -0.300 0.000 0.875 32 E CB -0.215 29.248 29.700 -0.394 0.000 0.841 32 E HN 0.471 nan 8.360 nan 0.000 0.477 33 T N -2.720 111.757 114.554 -0.128 0.000 3.054 33 T HA 0.280 4.625 4.350 -0.007 0.000 0.259 33 T C 1.716 176.391 174.700 -0.042 0.000 1.092 33 T CA 0.732 62.793 62.100 -0.066 0.000 1.121 33 T CB 0.246 69.083 68.868 -0.052 0.000 0.912 33 T HN 0.495 nan 8.240 nan 0.000 0.489 34 G N 1.326 110.104 108.800 -0.038 0.000 2.179 34 G HA2 -0.291 3.664 3.960 -0.007 0.000 0.260 34 G HA3 -0.291 3.664 3.960 -0.007 0.000 0.260 34 G C -0.128 174.756 174.900 -0.025 0.000 0.977 34 G CA 0.316 45.402 45.100 -0.023 0.000 0.641 34 G HN 0.919 nan 8.290 nan 0.000 0.533 35 E N 0.610 120.798 120.200 -0.020 0.000 2.376 35 E HA 0.381 4.727 4.350 -0.007 0.000 0.266 35 E C 0.468 177.062 176.600 -0.010 0.000 1.009 35 E CA -0.510 55.881 56.400 -0.016 0.000 0.902 35 E CB 0.694 30.399 29.700 0.008 0.000 0.972 35 E HN 0.137 nan 8.360 nan 0.000 0.439 36 V N 7.232 127.115 119.914 -0.053 0.000 2.439 36 V HA -0.025 4.090 4.120 -0.007 0.000 0.271 36 V C 1.231 177.368 176.094 0.070 0.000 1.040 36 V CA 0.213 62.475 62.300 -0.063 0.000 1.002 36 V CB 0.729 32.392 31.823 -0.266 0.000 1.000 36 V HN 0.781 nan 8.190 nan 0.000 0.477 37 L N 4.997 126.299 121.223 0.132 0.000 2.202 37 L HA 0.291 4.626 4.340 -0.007 0.000 0.205 37 L C 0.641 177.670 176.870 0.266 0.000 1.083 37 L CA 0.901 55.858 54.840 0.195 0.000 0.790 37 L CB -0.068 42.076 42.059 0.141 0.000 0.942 37 L HN 0.763 nan 8.230 nan 0.000 0.452 38 M N -2.805 116.954 119.600 0.266 0.000 2.853 38 M HA 0.499 4.974 4.480 -0.007 0.000 0.273 38 M C -1.851 174.552 176.300 0.171 0.000 1.128 38 M CA -0.734 54.703 55.300 0.229 0.000 0.814 38 M CB 2.570 35.195 32.600 0.041 0.000 1.667 38 M HN -0.366 nan 8.290 nan 0.000 0.519 39 V N 1.212 121.187 119.914 0.102 0.000 2.656 39 V HA 1.034 5.149 4.120 -0.007 0.000 0.307 39 V C -0.414 175.594 176.094 -0.144 0.000 1.051 39 V CA 0.173 62.472 62.300 -0.001 0.000 0.893 39 V CB 1.436 33.302 31.823 0.070 0.000 0.999 39 V HN 1.161 nan 8.190 nan 0.000 0.426 40 A N 3.592 126.280 122.820 -0.220 0.000 2.557 40 A HA 0.895 5.211 4.320 -0.007 0.000 0.292 40 A C -2.101 175.399 177.584 -0.140 0.000 1.139 40 A CA -0.513 51.401 52.037 -0.206 0.000 0.665 40 A CB 1.222 19.990 19.000 -0.387 0.000 1.285 40 A HN 0.587 nan 8.150 nan 0.000 0.433 41 Y N -0.547 119.891 120.300 0.230 0.000 2.534 41 Y HA 0.799 5.346 4.550 -0.006 0.000 0.329 41 Y C 0.478 176.630 175.900 0.420 0.000 1.154 41 Y CA -0.469 57.808 58.100 0.296 0.000 1.192 41 Y CB 1.775 40.435 38.460 0.333 0.000 1.275 41 Y HN 0.575 nan 8.280 nan 0.000 0.491 42 M N 2.432 122.369 119.600 0.561 0.000 2.378 42 M HA 0.294 4.769 4.480 -0.007 0.000 0.289 42 M C -1.088 175.473 176.300 0.436 0.000 1.136 42 M CA -0.957 54.627 55.300 0.473 0.000 0.917 42 M CB 2.086 34.903 32.600 0.361 0.000 1.669 42 M HN 0.767 nan 8.290 nan 0.000 0.461 43 N N 1.945 120.810 118.700 0.275 0.000 2.538 43 N HA 0.403 5.139 4.740 -0.007 0.000 0.292 43 N C 0.417 175.853 175.510 -0.124 0.000 1.262 43 N CA -0.645 52.397 53.050 -0.013 0.000 0.976 43 N CB 0.692 38.950 38.487 -0.382 0.000 1.161 43 N HN 0.701 nan 8.380 nan 0.000 0.598 44 R N -0.337 119.756 120.500 -0.677 0.000 2.083 44 R HA -0.208 4.127 4.340 -0.007 0.000 0.237 44 R C 1.489 177.626 176.300 -0.271 0.000 1.137 44 R CA 1.934 57.535 56.100 -0.830 0.000 0.951 44 R CB -0.261 29.535 30.300 -0.840 0.000 0.851 44 R HN 0.734 nan 8.270 nan 0.000 0.434 45 E N 0.161 120.255 120.200 -0.176 0.000 2.110 45 E HA -0.139 4.206 4.350 -0.007 0.000 0.193 45 E C 1.658 178.233 176.600 -0.041 0.000 0.988 45 E CA 1.660 58.013 56.400 -0.079 0.000 0.804 45 E CB -0.207 29.478 29.700 -0.025 0.000 0.745 45 E HN 0.459 nan 8.360 nan 0.000 0.458 46 A N 0.318 123.162 122.820 0.040 0.000 1.902 46 A HA -0.136 4.180 4.320 -0.007 0.000 0.217 46 A C 2.175 179.758 177.584 -0.002 0.000 1.181 46 A CA 1.530 53.604 52.037 0.061 0.000 0.623 46 A CB -0.763 18.352 19.000 0.192 0.000 0.818 46 A HN 0.387 nan 8.150 nan 0.000 0.443 47 L N -0.209 121.058 121.223 0.073 0.000 2.027 47 L HA -0.071 4.265 4.340 -0.007 0.000 0.206 47 L C 2.415 179.287 176.870 0.003 0.000 1.074 47 L CA 2.325 57.216 54.840 0.086 0.000 0.745 47 L CB -0.678 41.537 42.059 0.259 0.000 0.898 47 L HN 0.450 nan 8.230 nan 0.000 0.433 48 R N -0.560 119.927 120.500 -0.022 0.000 2.091 48 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 48 R C 2.404 178.631 176.300 -0.122 0.000 1.136 48 R CA 1.800 57.866 56.100 -0.057 0.000 0.959 48 R CB -0.159 30.100 30.300 -0.068 0.000 0.856 48 R HN 0.388 nan 8.270 nan 0.000 0.437 49 R N -0.901 119.465 120.500 -0.225 0.000 2.115 49 R HA -0.038 4.298 4.340 -0.007 0.000 0.230 49 R C 2.200 178.253 176.300 -0.411 0.000 1.111 49 R CA 1.646 57.497 56.100 -0.416 0.000 0.976 49 R CB -0.236 29.606 30.300 -0.764 0.000 0.870 49 R HN 0.250 nan 8.270 nan 0.000 0.445 50 T N 1.733 116.127 114.554 -0.267 0.000 2.746 50 T HA -0.058 4.287 4.350 -0.007 0.000 0.267 50 T C 1.869 176.542 174.700 -0.044 0.000 1.039 50 T CA 1.011 63.073 62.100 -0.065 0.000 1.142 50 T CB -0.076 68.762 68.868 -0.050 0.000 0.866 50 T HN 0.134 nan 8.240 nan 0.000 0.444 51 L N 0.619 121.812 121.223 -0.051 0.000 2.141 51 L HA -0.026 4.310 4.340 -0.007 0.000 0.209 51 L C 2.742 179.592 176.870 -0.033 0.000 1.094 51 L CA 1.264 56.087 54.840 -0.028 0.000 0.763 51 L CB -0.480 41.570 42.059 -0.016 0.000 0.908 51 L HN 0.363 nan 8.230 nan 0.000 0.437 52 E N 0.315 120.482 120.200 -0.055 0.000 2.047 52 E HA -0.210 4.135 4.350 -0.007 0.000 0.191 52 E C 2.011 178.595 176.600 -0.027 0.000 0.987 52 E CA 1.922 58.294 56.400 -0.046 0.000 0.799 52 E CB 0.146 29.807 29.700 -0.066 0.000 0.752 52 E HN 0.493 nan 8.360 nan 0.000 0.449 53 T N -3.758 110.784 114.554 -0.020 0.000 3.051 53 T HA 0.246 4.591 4.350 -0.007 0.000 0.255 53 T C 1.470 176.185 174.700 0.025 0.000 1.085 53 T CA 0.615 62.728 62.100 0.022 0.000 1.109 53 T CB 0.482 69.402 68.868 0.087 0.000 0.921 53 T HN 0.356 nan 8.240 nan 0.000 0.488 54 G N 1.773 110.583 108.800 0.017 0.000 2.143 54 G HA2 -0.189 3.766 3.960 -0.007 0.000 0.248 54 G HA3 -0.189 3.766 3.960 -0.007 0.000 0.248 54 G C 0.158 175.067 174.900 0.016 0.000 0.991 54 G CA 0.412 45.517 45.100 0.008 0.000 0.689 54 G HN 1.300 nan 8.290 nan 0.000 0.522 55 T N -2.496 112.085 114.554 0.044 0.000 2.861 55 T HA 0.825 5.171 4.350 -0.007 0.000 0.287 55 T C 0.105 174.809 174.700 0.007 0.000 1.003 55 T CA 0.291 62.399 62.100 0.014 0.000 0.977 55 T CB 2.174 71.043 68.868 0.001 0.000 0.996 55 T HN 1.756 nan 8.240 nan 0.000 0.448 56 A N 2.625 125.372 122.820 -0.122 0.000 2.491 56 A HA 0.490 4.806 4.320 -0.007 0.000 0.261 56 A C -0.393 176.850 177.584 -0.569 0.000 1.101 56 A CA -0.024 51.822 52.037 -0.319 0.000 0.772 56 A CB -0.645 18.155 19.000 -0.333 0.000 1.043 56 A HN 0.933 nan 8.150 nan 0.000 0.501 57 H N 0.625 119.293 119.070 -0.670 0.000 2.538 57 H HA 0.643 5.194 4.556 -0.008 0.000 0.353 57 H C -1.197 173.663 175.328 -0.780 0.000 1.109 57 H CA -0.037 55.656 56.048 -0.591 0.000 1.192 57 H CB 1.146 30.751 29.762 -0.260 0.000 1.555 57 H HN 0.655 nan 8.280 nan 0.000 0.518 58 Y N -0.221 119.866 120.300 -0.355 0.000 2.662 58 Y HA 0.250 4.798 4.550 -0.003 0.000 0.335 58 Y C -0.693 175.286 175.900 0.132 0.000 1.066 58 Y CA -1.229 56.738 58.100 -0.222 0.000 1.116 58 Y CB 1.678 39.769 38.460 -0.614 0.000 1.308 58 Y HN 0.591 nan 8.280 nan 0.000 0.502 59 W N 1.830 123.372 121.300 0.402 0.000 2.417 59 W HA 0.519 5.173 4.660 -0.010 0.000 0.315 59 W C -1.027 175.835 176.519 0.571 0.000 1.045 59 W CA -0.851 56.753 57.345 0.432 0.000 1.221 59 W CB 1.997 31.641 29.460 0.306 0.000 1.309 59 W HN 0.421 nan 8.180 nan 0.000 0.453 60 S N 3.633 119.296 115.700 -0.062 0.000 2.439 60 S HA 0.116 4.581 4.470 -0.007 0.000 0.282 60 S C 1.430 175.742 174.600 -0.480 0.000 1.170 60 S CA 0.254 58.374 58.200 -0.133 0.000 1.054 60 S CB 0.979 64.003 63.200 -0.294 0.000 0.956 60 S HN 0.557 nan 8.310 nan 0.000 0.490 61 T N 1.989 116.499 114.554 -0.073 0.000 2.904 61 T HA -0.107 4.239 4.350 -0.007 0.000 0.267 61 T C 1.974 176.661 174.700 -0.022 0.000 1.059 61 T CA 1.307 63.444 62.100 0.061 0.000 1.137 61 T CB -0.551 68.436 68.868 0.197 0.000 0.879 61 T HN 0.660 nan 8.240 nan 0.000 0.467 62 S N 1.291 116.951 115.700 -0.067 0.000 2.395 62 S HA 0.074 4.540 4.470 -0.007 0.000 0.225 62 S C 2.197 176.718 174.600 -0.131 0.000 1.027 62 S CA 0.353 58.507 58.200 -0.078 0.000 0.965 62 S CB -0.418 62.733 63.200 -0.082 0.000 0.812 62 S HN 0.498 nan 8.310 nan 0.000 0.482 63 R N 1.031 121.402 120.500 -0.216 0.000 2.276 63 R HA 0.253 4.588 4.340 -0.007 0.000 0.196 63 R C 1.169 177.312 176.300 -0.262 0.000 0.961 63 R CA 0.619 56.580 56.100 -0.233 0.000 1.024 63 R CB -0.442 29.684 30.300 -0.290 0.000 0.940 63 R HN 0.578 nan 8.270 nan 0.000 0.480 64 G N 1.881 110.461 108.800 -0.366 0.000 2.295 64 G HA2 -0.345 3.611 3.960 -0.007 0.000 0.287 64 G HA3 -0.345 3.611 3.960 -0.007 0.000 0.287 64 G C -0.629 173.878 174.900 -0.655 0.000 1.055 64 G CA 1.145 46.002 45.100 -0.406 0.000 0.922 64 G HN 0.519 nan 8.290 nan 0.000 0.503 65 K N -1.910 117.848 120.400 -1.069 0.000 2.625 65 K HA 0.649 4.965 4.320 -0.007 0.000 0.284 65 K C -0.283 176.079 176.600 -0.397 0.000 0.984 65 K CA -1.222 54.681 56.287 -0.640 0.000 0.865 65 K CB 0.858 33.257 32.500 -0.169 0.000 1.468 65 K HN 0.894 nan 8.250 nan 0.000 0.407 66 L N -0.548 120.757 121.223 0.135 0.000 2.418 66 L HA 0.787 5.123 4.340 -0.007 0.000 0.265 66 L C -0.571 176.525 176.870 0.376 0.000 1.143 66 L CA 0.365 55.425 54.840 0.367 0.000 0.809 66 L CB 0.164 42.479 42.059 0.426 0.000 1.124 66 L HN 0.855 nan 8.230 nan 0.000 0.456 67 W N 3.140 124.520 121.300 0.133 0.000 3.217 67 W HA 0.636 5.289 4.660 -0.011 0.000 0.323 67 W C -2.151 174.399 176.519 0.051 0.000 1.216 67 W CA -1.526 55.868 57.345 0.082 0.000 1.194 67 W CB 0.901 30.384 29.460 0.039 0.000 1.397 67 W HN 0.803 nan 8.180 nan 0.000 0.537 68 L N 4.295 125.439 121.223 -0.131 0.000 2.313 68 L HA 0.390 4.725 4.340 -0.007 0.000 0.282 68 L C 0.372 177.049 176.870 -0.322 0.000 1.092 68 L CA -0.377 54.172 54.840 -0.486 0.000 0.831 68 L CB 0.439 42.281 42.059 -0.363 0.000 1.159 68 L HN 0.498 nan 8.230 nan 0.000 0.442 69 K N 4.469 124.613 120.400 -0.428 0.000 2.436 69 K HA 0.441 4.756 4.320 -0.007 0.000 0.282 69 K C 0.900 177.544 176.600 0.073 0.000 1.044 69 K CA 1.113 57.380 56.287 -0.034 0.000 1.028 69 K CB 0.025 32.576 32.500 0.085 0.000 0.919 69 K HN 0.890 nan 8.250 nan 0.000 0.474 70 G N 3.192 112.111 108.800 0.198 0.000 2.159 70 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.227 70 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.227 70 G C 0.724 175.656 174.900 0.052 0.000 0.986 70 G CA 0.530 45.689 45.100 0.099 0.000 0.651 70 G HN 0.776 nan 8.290 nan 0.000 0.523 71 E N 0.204 120.477 120.200 0.121 0.000 2.147 71 E HA -0.127 4.218 4.350 -0.007 0.000 0.199 71 E C 2.090 178.710 176.600 0.033 0.000 1.005 71 E CA 2.008 58.462 56.400 0.090 0.000 0.810 71 E CB -0.323 29.488 29.700 0.185 0.000 0.736 71 E HN 0.460 nan 8.360 nan 0.000 0.460 72 S N -0.047 115.661 115.700 0.013 0.000 2.545 72 S HA 0.005 4.470 4.470 -0.007 0.000 0.232 72 S C 1.969 176.497 174.600 -0.119 0.000 1.070 72 S CA 0.288 58.462 58.200 -0.042 0.000 0.923 72 S CB 0.548 63.724 63.200 -0.040 0.000 0.806 72 S HN 0.452 nan 8.310 nan 0.000 0.506 73 S N 0.856 116.439 115.700 -0.195 0.000 2.478 73 S HA 0.359 4.825 4.470 -0.007 0.000 0.222 73 S C 1.676 175.975 174.600 -0.502 0.000 1.008 73 S CA 0.780 58.696 58.200 -0.473 0.000 0.928 73 S CB -0.118 62.607 63.200 -0.792 0.000 0.781 73 S HN 0.815 nan 8.310 nan 0.000 0.518 74 G N 1.134 109.797 108.800 -0.229 0.000 2.176 74 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.253 74 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.253 74 G C -0.006 174.914 174.900 0.033 0.000 0.979 74 G CA 0.310 45.354 45.100 -0.092 0.000 0.641 74 G HN 0.750 nan 8.290 nan 0.000 0.530 75 H N 0.832 119.874 119.070 -0.047 0.000 2.768 75 H HA 0.395 4.947 4.556 -0.008 0.000 0.219 75 H C 1.282 176.625 175.328 0.025 0.000 1.898 75 H CA -0.344 55.690 56.048 -0.024 0.000 1.313 75 H CB -0.047 29.690 29.762 -0.041 0.000 1.701 75 H HN 0.542 nan 8.280 nan 0.000 0.534 76 V N -0.001 119.985 119.914 0.119 0.000 3.185 76 V HA 0.111 4.227 4.120 -0.007 0.000 0.305 76 V C 0.155 176.291 176.094 0.070 0.000 1.090 76 V CA -0.701 61.636 62.300 0.063 0.000 1.107 76 V CB 1.355 33.189 31.823 0.019 0.000 1.061 76 V HN 0.525 nan 8.190 nan 0.000 0.480 77 Q N 1.841 121.668 119.800 0.045 0.000 2.339 77 Q HA 0.473 4.809 4.340 -0.007 0.000 0.268 77 Q C -0.901 175.117 176.000 0.029 0.000 1.027 77 Q CA -0.443 55.396 55.803 0.059 0.000 0.759 77 Q CB 1.985 30.776 28.738 0.090 0.000 1.244 77 Q HN 0.715 nan 8.270 nan 0.000 0.464 78 R N 1.479 122.002 120.500 0.037 0.000 2.248 78 R HA 0.235 4.570 4.340 -0.007 0.000 0.328 78 R C -0.393 175.915 176.300 0.014 0.000 1.067 78 R CA -0.384 55.727 56.100 0.018 0.000 0.924 78 R CB 0.612 30.921 30.300 0.015 0.000 1.013 78 R HN 0.287 nan 8.270 nan 0.000 0.454 79 V N 5.029 124.944 119.914 0.002 0.000 2.470 79 V HA 0.017 4.133 4.120 -0.007 0.000 0.276 79 V C 1.034 177.112 176.094 -0.026 0.000 1.040 79 V CA 0.172 62.471 62.300 -0.001 0.000 1.008 79 V CB 1.063 32.884 31.823 -0.003 0.000 0.990 79 V HN 0.713 nan 8.190 nan 0.000 0.477 80 K N 2.075 122.451 120.400 -0.040 0.000 2.335 80 K HA 0.281 4.597 4.320 -0.007 0.000 0.195 80 K C 0.189 176.763 176.600 -0.043 0.000 1.058 80 K CA 0.307 56.545 56.287 -0.081 0.000 0.988 80 K CB 0.465 32.850 32.500 -0.191 0.000 0.880 80 K HN 0.710 nan 8.250 nan 0.000 0.513 81 D N -0.552 119.840 120.400 -0.014 0.000 2.717 81 D HA 0.210 4.845 4.640 -0.007 0.000 0.223 81 D C -1.589 174.717 176.300 0.009 0.000 1.240 81 D CA -0.426 53.572 54.000 -0.002 0.000 0.801 81 D CB 2.473 43.276 40.800 0.005 0.000 1.556 81 D HN -0.329 nan 8.370 nan 0.000 0.462 82 V N 3.174 123.092 119.914 0.007 0.000 2.380 82 V HA 0.386 4.501 4.120 -0.007 0.000 0.286 82 V C -0.301 175.798 176.094 0.008 0.000 1.015 82 V CA -0.640 61.667 62.300 0.011 0.000 0.834 82 V CB 1.144 32.972 31.823 0.009 0.000 1.009 82 V HN 0.368 nan 8.190 nan 0.000 0.428 83 L N 5.515 126.744 121.223 0.010 0.000 2.334 83 L HA 0.628 4.963 4.340 -0.007 0.000 0.277 83 L C 0.033 176.903 176.870 0.000 0.000 1.075 83 L CA -0.016 54.827 54.840 0.005 0.000 0.804 83 L CB 1.593 43.656 42.059 0.005 0.000 1.174 83 L HN 0.361 nan 8.230 nan 0.000 0.438 84 V N 0.966 120.877 119.914 -0.005 0.000 2.628 84 V HA 0.350 4.466 4.120 -0.007 0.000 0.306 84 V C -0.198 175.889 176.094 -0.012 0.000 1.045 84 V CA -0.965 61.328 62.300 -0.012 0.000 0.905 84 V CB 1.867 33.680 31.823 -0.016 0.000 0.997 84 V HN 0.671 nan 8.190 nan 0.000 0.436 85 D N 1.638 122.030 120.400 -0.015 0.000 2.378 85 D HA 0.012 4.647 4.640 -0.007 0.000 0.238 85 D C 1.376 177.670 176.300 -0.010 0.000 1.180 85 D CA 0.062 54.056 54.000 -0.009 0.000 0.895 85 D CB 1.345 42.143 40.800 -0.003 0.000 1.192 85 D HN 0.827 nan 8.370 nan 0.000 0.438 86 C N 0.937 120.233 119.300 -0.006 0.000 2.411 86 C HA -0.104 4.352 4.460 -0.007 0.000 0.279 86 C C 1.347 176.332 174.990 -0.009 0.000 1.288 86 C CA 0.902 59.916 59.018 -0.006 0.000 1.764 86 C CB -0.753 26.985 27.740 -0.004 0.000 1.974 86 C HN 0.654 nan 8.230 nan 0.000 0.498 87 D N -0.154 120.240 120.400 -0.009 0.000 2.363 87 D HA 0.241 4.877 4.640 -0.007 0.000 0.214 87 D C 1.598 177.881 176.300 -0.030 0.000 1.093 87 D CA 0.510 54.501 54.000 -0.015 0.000 0.837 87 D CB -0.744 40.050 40.800 -0.010 0.000 0.948 87 D HN 0.806 nan 8.370 nan 0.000 0.507 88 G N 2.269 111.049 108.800 -0.033 0.000 2.203 88 G HA2 -0.305 3.650 3.960 -0.007 0.000 0.263 88 G HA3 -0.305 3.650 3.960 -0.007 0.000 0.263 88 G C 0.273 175.108 174.900 -0.108 0.000 1.012 88 G CA 0.632 45.695 45.100 -0.061 0.000 0.749 88 G HN 0.568 nan 8.290 nan 0.000 0.512 89 D N -0.908 119.455 120.400 -0.062 0.000 2.462 89 D HA 0.603 5.238 4.640 -0.007 0.000 0.221 89 D C 0.631 176.969 176.300 0.063 0.000 1.173 89 D CA 0.534 54.508 54.000 -0.042 0.000 0.831 89 D CB 0.131 40.929 40.800 -0.003 0.000 1.001 89 D HN 1.270 nan 8.370 nan 0.000 0.499 90 A N -0.207 122.609 122.820 -0.007 0.000 2.604 90 A HA 0.680 4.996 4.320 -0.007 0.000 0.295 90 A C -1.127 176.445 177.584 -0.020 0.000 1.067 90 A CA -0.421 51.615 52.037 -0.003 0.000 0.683 90 A CB 1.659 20.662 19.000 0.006 0.000 1.281 90 A HN 0.494 nan 8.150 nan 0.000 0.407 91 V N -1.643 118.268 119.914 -0.005 0.000 3.114 91 V HA 0.926 5.042 4.120 -0.007 0.000 0.308 91 V C -0.998 175.108 176.094 0.019 0.000 1.168 91 V CA -0.866 61.437 62.300 0.004 0.000 1.015 91 V CB 1.538 33.368 31.823 0.012 0.000 1.050 91 V HN 1.026 nan 8.190 nan 0.000 0.433 92 V N 3.402 123.328 119.914 0.019 0.000 2.448 92 V HA 0.507 4.623 4.120 -0.007 0.000 0.295 92 V C -0.315 175.802 176.094 0.039 0.000 1.025 92 V CA -0.425 61.891 62.300 0.027 0.000 0.859 92 V CB 1.499 33.330 31.823 0.012 0.000 0.988 92 V HN 0.784 nan 8.190 nan 0.000 0.431 93 L N 5.706 126.966 121.223 0.062 0.000 2.265 93 L HA 0.532 4.867 4.340 -0.007 0.000 0.289 93 L C 0.049 176.962 176.870 0.071 0.000 1.033 93 L CA -0.780 54.098 54.840 0.063 0.000 0.814 93 L CB 1.142 43.251 42.059 0.083 0.000 1.203 93 L HN 0.422 nan 8.230 nan 0.000 0.423 94 K N 4.302 124.739 120.400 0.062 0.000 2.316 94 K HA 0.432 4.747 4.320 -0.007 0.000 0.289 94 K C -0.239 176.424 176.600 0.104 0.000 1.070 94 K CA -0.145 56.197 56.287 0.091 0.000 0.928 94 K CB 1.690 34.241 32.500 0.085 0.000 1.039 94 K HN 0.482 nan 8.250 nan 0.000 0.480 95 V N -0.893 119.109 119.914 0.148 0.000 3.141 95 V HA 0.499 4.615 4.120 -0.007 0.000 0.312 95 V C -0.519 175.733 176.094 0.262 0.000 1.157 95 V CA -1.087 61.303 62.300 0.149 0.000 1.041 95 V CB 2.273 34.165 31.823 0.116 0.000 1.071 95 V HN 0.731 nan 8.190 nan 0.000 0.441 96 E N 1.455 121.785 120.200 0.217 0.000 2.092 96 E HA 0.413 4.758 4.350 -0.007 0.000 0.271 96 E C -0.880 175.797 176.600 0.128 0.000 0.919 96 E CA -0.651 55.895 56.400 0.243 0.000 0.760 96 E CB 1.585 31.392 29.700 0.178 0.000 1.106 96 E HN 0.790 nan 8.360 nan 0.000 0.408 97 Q N 3.672 123.533 119.800 0.102 0.000 2.296 97 Q HA 0.126 4.462 4.340 -0.007 0.000 0.257 97 Q C -0.963 175.064 176.000 0.046 0.000 0.942 97 Q CA -0.334 55.516 55.803 0.077 0.000 0.939 97 Q CB 1.000 29.783 28.738 0.075 0.000 1.198 97 Q HN 0.365 nan 8.270 nan 0.000 0.429 98 E N 3.075 123.302 120.200 0.045 0.000 2.259 98 E HA 0.406 4.751 4.350 -0.007 0.000 0.281 98 E C 0.593 177.135 176.600 -0.095 0.000 1.027 98 E CA 0.834 57.244 56.400 0.017 0.000 0.838 98 E CB 1.107 30.843 29.700 0.061 0.000 1.066 98 E HN 0.896 nan 8.360 nan 0.000 0.401 99 G N 3.242 111.928 108.800 -0.190 0.000 2.591 99 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.298 99 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.298 99 G C 0.362 175.091 174.900 -0.286 0.000 1.195 99 G CA -0.149 44.652 45.100 -0.498 0.000 0.989 99 G HN 0.806 nan 8.290 nan 0.000 0.551 100 G N -1.695 106.908 108.800 -0.328 0.000 2.481 100 G HA2 0.769 4.724 3.960 -0.007 0.000 0.315 100 G HA3 0.769 4.724 3.960 -0.007 0.000 0.315 100 G C 0.600 175.630 174.900 0.216 0.000 1.231 100 G CA 0.890 46.069 45.100 0.131 0.000 0.968 100 G HN 1.773 nan 8.290 nan 0.000 0.482 101 A N -0.075 122.863 122.820 0.197 0.000 2.067 101 A HA 0.225 4.540 4.320 -0.007 0.000 0.217 101 A C 1.262 178.973 177.584 0.213 0.000 1.156 101 A CA 0.714 52.873 52.037 0.204 0.000 0.683 101 A CB -0.461 18.635 19.000 0.159 0.000 0.808 101 A HN 0.761 nan 8.150 nan 0.000 0.455 102 C N 0.192 119.611 119.300 0.198 0.000 2.358 102 C HA 0.556 5.012 4.460 -0.007 0.000 0.342 102 C C 1.771 176.857 174.990 0.159 0.000 1.234 102 C CA -0.383 58.676 59.018 0.069 0.000 1.969 102 C CB 0.268 28.019 27.740 0.018 0.000 2.346 102 C HN 0.786 nan 8.230 nan 0.000 0.525 103 H N 1.688 120.915 119.070 0.263 0.000 2.545 103 H HA -0.044 4.508 4.556 -0.007 0.000 0.282 103 H C 1.606 177.023 175.328 0.149 0.000 1.020 103 H CA 1.761 57.982 56.048 0.289 0.000 1.243 103 H CB -0.791 29.071 29.762 0.167 0.000 1.377 103 H HN 0.688 nan 8.280 nan 0.000 0.581 104 T N -4.129 110.439 114.554 0.023 0.000 3.035 104 T HA 0.206 4.551 4.350 -0.007 0.000 0.268 104 T C 1.957 176.442 174.700 -0.358 0.000 1.109 104 T CA 0.798 62.889 62.100 -0.016 0.000 1.119 104 T CB -0.344 68.515 68.868 -0.014 0.000 0.900 104 T HN 0.741 nan 8.240 nan 0.000 0.503 105 G N -0.336 108.048 108.800 -0.693 0.000 2.284 105 G HA2 -0.155 3.801 3.960 -0.007 0.000 0.201 105 G HA3 -0.155 3.801 3.960 -0.007 0.000 0.201 105 G C -0.101 174.254 174.900 -0.908 0.000 0.998 105 G CA -0.362 43.812 45.100 -1.543 0.000 0.651 105 G HN 0.557 nan 8.290 nan 0.000 0.489 106 Y N 0.839 120.856 120.300 -0.472 0.000 2.379 106 Y HA 0.473 5.025 4.550 0.003 0.000 0.337 106 Y C 1.944 177.795 175.900 -0.082 0.000 1.238 106 Y CA 0.505 58.447 58.100 -0.263 0.000 1.405 106 Y CB 0.638 38.936 38.460 -0.270 0.000 1.310 106 Y HN 0.131 nan 8.280 nan 0.000 0.569 107 R N 0.607 121.183 120.500 0.126 0.000 2.096 107 R HA -0.085 4.250 4.340 -0.007 0.000 0.235 107 R C 0.292 176.686 176.300 0.157 0.000 1.127 107 R CA 1.256 57.428 56.100 0.120 0.000 0.968 107 R CB 0.017 30.371 30.300 0.089 0.000 0.861 107 R HN 0.541 nan 8.270 nan 0.000 0.440 108 S N -1.862 113.960 115.700 0.203 0.000 2.536 108 S HA 0.206 4.671 4.470 -0.007 0.000 0.298 108 S C 0.805 175.530 174.600 0.209 0.000 1.083 108 S CA -1.148 57.178 58.200 0.210 0.000 0.995 108 S CB 1.746 65.080 63.200 0.224 0.000 1.058 108 S HN 0.346 nan 8.310 nan 0.000 0.488 109 C N 2.896 122.249 119.300 0.089 0.000 2.432 109 C HA 0.124 4.579 4.460 -0.007 0.000 0.280 109 C C 0.953 175.710 174.990 -0.388 0.000 1.353 109 C CA 0.107 59.033 59.018 -0.154 0.000 1.766 109 C CB -1.549 25.953 27.740 -0.396 0.000 1.924 109 C HN 0.783 nan 8.230 nan 0.000 0.509 110 F N 1.377 121.276 119.950 -0.084 0.000 2.669 110 F HA 0.190 4.697 4.527 -0.033 0.000 0.353 110 F C 1.110 176.817 175.800 -0.155 0.000 1.192 110 F CA -0.582 57.315 58.000 -0.170 0.000 1.317 110 F CB -0.913 38.026 39.000 -0.102 0.000 1.652 110 F HN 0.422 nan 8.300 nan 0.000 0.608 111 Y N -1.302 118.906 120.300 -0.153 0.000 2.468 111 Y HA 0.473 5.029 4.550 0.010 0.000 0.268 111 Y C 0.349 176.092 175.900 -0.262 0.000 1.177 111 Y CA -0.940 56.984 58.100 -0.294 0.000 1.265 111 Y CB -0.212 37.764 38.460 -0.807 0.000 1.103 111 Y HN 0.024 nan 8.280 nan 0.000 0.522 112 R N 0.754 121.037 120.500 -0.361 0.000 2.854 112 R HA 0.702 5.037 4.340 -0.007 0.000 0.271 112 R C -0.838 175.393 176.300 -0.115 0.000 0.994 112 R CA -0.545 55.417 56.100 -0.231 0.000 0.945 112 R CB 2.055 32.146 30.300 -0.349 0.000 1.194 112 R HN 0.305 nan 8.270 nan 0.000 0.476 113 S N 0.555 116.215 115.700 -0.067 0.000 2.564 113 S HA 0.500 4.966 4.470 -0.007 0.000 0.274 113 S C -0.263 174.318 174.600 -0.033 0.000 1.124 113 S CA -0.933 57.245 58.200 -0.036 0.000 0.869 113 S CB 1.090 64.278 63.200 -0.019 0.000 1.105 113 S HN 0.473 nan 8.310 nan 0.000 0.472 114 I N 2.327 122.882 120.570 -0.024 0.000 2.505 114 I HA 0.186 4.351 4.170 -0.007 0.000 0.287 114 I C -0.149 175.959 176.117 -0.016 0.000 1.104 114 I CA 0.351 61.638 61.300 -0.021 0.000 1.387 114 I CB 0.230 38.221 38.000 -0.017 0.000 1.404 114 I HN 0.666 nan 8.210 nan 0.000 0.528 115 D N 6.245 126.636 120.400 -0.014 0.000 2.446 115 D HA 0.340 4.976 4.640 -0.007 0.000 0.251 115 D C 0.613 176.909 176.300 -0.008 0.000 1.137 115 D CA 0.431 54.425 54.000 -0.010 0.000 0.890 115 D CB 1.178 41.973 40.800 -0.008 0.000 1.071 115 D HN 0.807 nan 8.370 nan 0.000 0.528 116 G N 5.118 113.913 108.800 -0.007 0.000 2.889 116 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.308 116 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.308 116 G C 0.449 175.345 174.900 -0.007 0.000 1.248 116 G CA 0.528 45.625 45.100 -0.006 0.000 0.982 116 G HN 0.536 nan 8.290 nan 0.000 0.571 117 D N 2.410 122.806 120.400 -0.006 0.000 2.513 117 D HA 0.376 5.011 4.640 -0.007 0.000 0.222 117 D C 0.656 176.951 176.300 -0.008 0.000 1.210 117 D CA 0.408 54.404 54.000 -0.007 0.000 0.825 117 D CB 0.735 41.532 40.800 -0.005 0.000 1.037 117 D HN 0.673 nan 8.370 nan 0.000 0.506 118 E N -0.030 120.164 120.200 -0.010 0.000 2.410 118 E HA 0.560 4.905 4.350 -0.007 0.000 0.269 118 E C -0.639 175.950 176.600 -0.018 0.000 0.937 118 E CA -0.883 55.510 56.400 -0.012 0.000 0.793 118 E CB 2.476 32.172 29.700 -0.008 0.000 1.314 118 E HN -0.121 nan 8.360 nan 0.000 0.447 119 L N 1.990 123.199 121.223 -0.023 0.000 2.294 119 L HA 0.469 4.804 4.340 -0.007 0.000 0.283 119 L C -0.502 176.350 176.870 -0.030 0.000 1.015 119 L CA -0.513 54.305 54.840 -0.037 0.000 0.831 119 L CB 0.863 42.888 42.059 -0.057 0.000 1.217 119 L HN 0.269 nan 8.230 nan 0.000 0.420 120 K N 2.232 122.616 120.400 -0.025 0.000 2.267 120 K HA 0.554 4.869 4.320 -0.007 0.000 0.246 120 K C -0.804 175.792 176.600 -0.006 0.000 0.954 120 K CA -0.965 55.317 56.287 -0.008 0.000 0.824 120 K CB 2.967 35.467 32.500 0.001 0.000 1.167 120 K HN 0.153 nan 8.250 nan 0.000 0.431 121 V N 3.302 123.231 119.914 0.024 0.000 2.529 121 V HA 0.036 4.151 4.120 -0.007 0.000 0.292 121 V C 0.628 176.743 176.094 0.034 0.000 1.028 121 V CA -0.115 62.212 62.300 0.046 0.000 1.074 121 V CB 0.031 31.898 31.823 0.073 0.000 0.958 121 V HN 0.619 nan 8.190 nan 0.000 0.481 122 R N 3.783 124.300 120.500 0.028 0.000 2.623 122 R HA 0.044 4.380 4.340 -0.007 0.000 0.271 122 R C 1.304 177.636 176.300 0.054 0.000 1.043 122 R CA -0.040 56.080 56.100 0.034 0.000 1.083 122 R CB 0.575 30.895 30.300 0.034 0.000 0.974 122 R HN 0.915 nan 8.270 nan 0.000 0.436 123 E N 1.088 121.314 120.200 0.043 0.000 2.427 123 E HA -0.138 4.207 4.350 -0.007 0.000 0.196 123 E C 0.068 176.697 176.600 0.049 0.000 1.028 123 E CA 0.993 57.420 56.400 0.045 0.000 0.864 123 E CB 0.083 29.800 29.700 0.030 0.000 0.813 123 E HN 0.619 nan 8.360 nan 0.000 0.514 124 D N 1.009 121.439 120.400 0.051 0.000 2.363 124 D HA 0.177 4.812 4.640 -0.007 0.000 0.214 124 D C 0.391 176.735 176.300 0.074 0.000 1.093 124 D CA -0.256 53.774 54.000 0.049 0.000 0.837 124 D CB 0.132 40.952 40.800 0.034 0.000 0.948 124 D HN 0.240 nan 8.370 nan 0.000 0.507 125 A N 0.212 123.099 122.820 0.112 0.000 2.386 125 A HA 0.513 4.829 4.320 -0.007 0.000 0.248 125 A C -0.103 177.601 177.584 0.200 0.000 1.082 125 A CA -0.418 51.730 52.037 0.184 0.000 0.789 125 A CB 0.810 19.939 19.000 0.215 0.000 1.025 125 A HN 0.096 nan 8.150 nan 0.000 0.490 126 V N 2.483 122.515 119.914 0.198 0.000 2.407 126 V HA 0.287 4.403 4.120 -0.007 0.000 0.291 126 V C 0.206 176.227 176.094 -0.121 0.000 1.018 126 V CA -0.641 61.685 62.300 0.044 0.000 0.842 126 V CB 1.414 33.250 31.823 0.021 0.000 0.996 126 V HN 0.908 nan 8.190 nan 0.000 0.426 127 K N 3.764 123.924 120.400 -0.400 0.000 2.183 127 K HA 0.303 4.618 4.320 -0.007 0.000 0.272 127 K C 0.764 177.135 176.600 -0.381 0.000 1.113 127 K CA -0.250 55.591 56.287 -0.744 0.000 0.949 127 K CB 0.946 32.889 32.500 -0.927 0.000 1.365 127 K HN 0.563 nan 8.250 nan 0.000 0.420 128 V N 5.034 124.794 119.914 -0.257 0.000 2.490 128 V HA -0.119 3.996 4.120 -0.007 0.000 0.250 128 V C 0.576 176.704 176.094 0.056 0.000 1.061 128 V CA 1.383 63.649 62.300 -0.056 0.000 1.064 128 V CB -1.048 30.809 31.823 0.057 0.000 0.670 128 V HN 0.709 nan 8.190 nan 0.000 0.461 129 F N -2.643 117.229 119.950 -0.131 0.000 2.686 129 F HA 0.688 5.212 4.527 -0.006 0.000 0.311 129 F C -1.242 174.510 175.800 -0.079 0.000 1.128 129 F CA -1.563 56.397 58.000 -0.068 0.000 0.946 129 F CB 1.395 40.404 39.000 0.015 0.000 1.336 129 F HN -0.261 nan 8.300 nan 0.000 0.457 130 D N 3.318 123.770 120.400 0.087 0.000 2.349 130 D HA 0.372 5.007 4.640 -0.007 0.000 0.232 130 D C -2.182 174.214 176.300 0.160 0.000 1.071 130 D CA -1.334 52.652 54.000 -0.022 0.000 0.832 130 D CB 1.781 42.570 40.800 -0.018 0.000 1.086 130 D HN 0.582 nan 8.370 nan 0.000 0.504 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.224 63.100 0.207 0.000 0.800 131 P CB 0.000 31.790 31.700 0.150 0.000 0.726