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 1kyo_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 V N 0.829 120.598 119.914 -0.242 0.000 2.567 2 V HA 0.596 4.716 4.120 -0.000 0.000 0.289 2 V C -0.348 175.554 176.094 -0.321 0.000 1.049 2 V CA -0.464 61.625 62.300 -0.350 0.000 0.969 2 V CB 1.146 32.529 31.823 -0.734 0.000 0.995 2 V HN 0.418 nan 8.190 nan 0.000 0.471 3 K N 3.935 124.255 120.400 -0.135 0.000 2.464 3 K HA 0.680 5.000 4.320 -0.000 0.000 0.253 3 K C -1.727 174.881 176.600 0.012 0.000 0.933 3 K CA -0.671 55.586 56.287 -0.051 0.000 0.801 3 K CB 2.471 34.963 32.500 -0.013 0.000 1.271 3 K HN 0.401 nan 8.250 nan 0.000 0.430 4 L N 2.451 123.706 121.223 0.054 0.000 2.376 4 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 4 L C -0.670 176.249 176.870 0.081 0.000 0.987 4 L CA -0.574 54.317 54.840 0.084 0.000 0.828 4 L CB 1.906 44.044 42.059 0.133 0.000 1.249 4 L HN 0.361 nan 8.230 nan 0.000 0.409 5 Q N 2.437 122.271 119.800 0.057 0.000 2.322 5 Q HA 0.488 4.828 4.340 -0.000 0.000 0.265 5 Q C -1.052 174.988 176.000 0.066 0.000 0.985 5 Q CA -0.303 55.539 55.803 0.065 0.000 0.849 5 Q CB 1.930 30.699 28.738 0.052 0.000 1.274 5 Q HN 0.420 nan 8.270 nan 0.000 0.449 6 E N 1.023 121.282 120.200 0.098 0.000 2.175 6 E HA 0.640 4.990 4.350 -0.000 0.000 0.278 6 E C -0.885 175.775 176.600 0.100 0.000 0.969 6 E CA -0.558 55.920 56.400 0.130 0.000 0.796 6 E CB 1.475 31.288 29.700 0.189 0.000 1.104 6 E HN 0.628 nan 8.360 nan 0.000 0.395 7 S N 1.118 116.875 115.700 0.096 0.000 2.556 7 S HA 0.917 5.387 4.470 -0.000 0.000 0.271 7 S C -0.124 174.492 174.600 0.026 0.000 1.135 7 S CA -0.275 57.956 58.200 0.053 0.000 0.858 7 S CB 2.259 65.487 63.200 0.047 0.000 1.114 7 S HN 0.841 nan 8.310 nan 0.000 0.468 8 G N 0.165 108.958 108.800 -0.011 0.000 2.369 8 G HA2 0.537 4.497 3.960 -0.000 0.000 0.295 8 G HA3 0.537 4.497 3.960 -0.000 0.000 0.295 8 G C -0.338 174.520 174.900 -0.071 0.000 1.298 8 G CA -0.321 44.748 45.100 -0.052 0.000 0.940 8 G HN 1.859 nan 8.290 nan 0.000 0.536 9 A N 0.093 122.851 122.820 -0.102 0.000 2.517 9 A HA 0.476 4.796 4.320 -0.000 0.000 0.284 9 A C 1.653 179.174 177.584 -0.105 0.000 1.195 9 A CA 1.636 53.609 52.037 -0.106 0.000 0.873 9 A CB -0.521 18.399 19.000 -0.132 0.000 1.055 9 A HN 2.302 nan 8.150 nan 0.000 0.538 10 G N 1.478 110.235 108.800 -0.071 0.000 3.026 10 G HA2 0.386 4.345 3.960 -0.000 0.000 0.208 10 G HA3 0.386 4.345 3.960 -0.000 0.000 0.208 10 G C 0.109 174.980 174.900 -0.050 0.000 1.169 10 G CA 0.329 45.395 45.100 -0.056 0.000 0.788 10 G HN 0.851 nan 8.290 nan 0.000 0.533 11 L N 0.530 121.714 121.223 -0.066 0.000 2.676 11 L HA 0.499 4.839 4.340 -0.000 0.000 0.262 11 L C -1.366 175.452 176.870 -0.088 0.000 0.932 11 L CA -0.957 53.847 54.840 -0.059 0.000 0.932 11 L CB 2.064 44.099 42.059 -0.041 0.000 1.355 11 L HN -0.044 nan 8.230 nan 0.000 0.421 12 V N 0.993 120.854 119.914 -0.088 0.000 2.789 12 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 12 V C -0.628 175.410 176.094 -0.094 0.000 1.073 12 V CA -0.744 61.491 62.300 -0.109 0.000 0.921 12 V CB 1.755 33.506 31.823 -0.121 0.000 1.009 12 V HN 0.835 nan 8.190 nan 0.000 0.426 13 Q N 4.616 124.347 119.800 -0.116 0.000 2.293 13 Q HA 0.423 4.763 4.340 -0.000 0.000 0.251 13 Q C -2.365 173.588 176.000 -0.079 0.000 0.930 13 Q CA -1.708 54.036 55.803 -0.098 0.000 0.893 13 Q CB 1.231 29.885 28.738 -0.140 0.000 1.215 13 Q HN 0.635 nan 8.270 nan 0.000 0.425 14 P HA -0.192 nan 4.420 nan 0.000 0.267 14 P C -0.053 177.218 177.300 -0.049 0.000 1.201 14 P CA 0.572 63.646 63.100 -0.044 0.000 0.775 14 P CB 0.853 32.538 31.700 -0.027 0.000 0.854 15 S N -1.023 114.649 115.700 -0.046 0.000 3.482 15 S HA -0.118 4.352 4.470 -0.000 0.000 0.294 15 S C 0.224 174.789 174.600 -0.059 0.000 1.244 15 S CA 0.957 59.129 58.200 -0.046 0.000 0.911 15 S CB -1.103 62.075 63.200 -0.037 0.000 1.070 15 S HN 0.641 nan 8.310 nan 0.000 0.614 16 Q N -0.071 119.686 119.800 -0.072 0.000 2.873 16 Q HA 0.655 4.994 4.340 -0.000 0.000 0.297 16 Q C -0.433 175.509 176.000 -0.096 0.000 1.064 16 Q CA -0.540 55.212 55.803 -0.087 0.000 0.816 16 Q CB 1.765 30.441 28.738 -0.103 0.000 1.481 16 Q HN 0.289 nan 8.270 nan 0.000 0.488 17 S N 0.710 116.344 115.700 -0.110 0.000 2.565 17 S HA 0.515 4.985 4.470 -0.000 0.000 0.290 17 S C -0.717 173.789 174.600 -0.157 0.000 1.150 17 S CA -0.560 57.564 58.200 -0.127 0.000 1.058 17 S CB 0.768 63.895 63.200 -0.123 0.000 1.032 17 S HN 0.361 nan 8.310 nan 0.000 0.510 18 L N 3.097 124.205 121.223 -0.191 0.000 2.277 18 L HA 0.545 4.885 4.340 -0.000 0.000 0.284 18 L C -0.675 176.022 176.870 -0.288 0.000 1.028 18 L CA 0.184 54.872 54.840 -0.253 0.000 0.835 18 L CB 0.756 42.627 42.059 -0.313 0.000 1.215 18 L HN 0.497 nan 8.230 nan 0.000 0.425 19 S N 6.320 121.865 115.700 -0.259 0.000 2.498 19 S HA 0.666 5.136 4.470 -0.000 0.000 0.324 19 S C -0.506 173.945 174.600 -0.250 0.000 1.071 19 S CA -0.455 57.595 58.200 -0.251 0.000 1.113 19 S CB 0.635 63.706 63.200 -0.215 0.000 0.976 19 S HN 0.539 nan 8.310 nan 0.000 0.462 20 L N 2.476 123.528 121.223 -0.285 0.000 2.346 20 L HA 0.658 4.998 4.340 -0.000 0.000 0.274 20 L C 0.292 177.198 176.870 0.061 0.000 1.007 20 L CA -0.540 54.180 54.840 -0.201 0.000 0.818 20 L CB 2.221 44.017 42.059 -0.438 0.000 1.284 20 L HN 0.495 nan 8.230 nan 0.000 0.424 21 T N 0.825 115.499 114.554 0.200 0.000 2.856 21 T HA 0.401 4.751 4.350 -0.000 0.000 0.283 21 T C -1.144 173.720 174.700 0.273 0.000 1.008 21 T CA -0.436 61.908 62.100 0.408 0.000 0.997 21 T CB 1.366 70.451 68.868 0.362 0.000 0.992 21 T HN 0.680 nan 8.240 nan 0.000 0.454 22 c N 4.592 123.225 118.600 0.055 0.000 2.386 22 c HA 0.718 5.288 4.570 -0.000 0.000 0.318 22 c C 0.016 173.989 174.090 -0.194 0.000 1.128 22 c CA -0.467 55.710 56.329 -0.254 0.000 1.438 22 c CB -0.684 41.215 42.510 -1.019 0.000 1.987 22 c HN 0.914 nan 8.230 nan 0.000 0.426 23 S N 4.080 119.756 115.700 -0.040 0.000 2.465 23 S HA 0.535 5.005 4.470 -0.000 0.000 0.279 23 S C -0.091 174.511 174.600 0.003 0.000 1.201 23 S CA -0.394 57.801 58.200 -0.008 0.000 1.053 23 S CB 1.049 64.265 63.200 0.027 0.000 0.953 23 S HN 0.686 nan 8.310 nan 0.000 0.488 24 V N 3.613 123.520 119.914 -0.012 0.000 2.630 24 V HA 0.782 4.902 4.120 -0.000 0.000 0.305 24 V C 0.300 176.388 176.094 -0.011 0.000 1.046 24 V CA -0.735 61.560 62.300 -0.007 0.000 0.934 24 V CB 1.837 33.609 31.823 -0.085 0.000 1.003 24 V HN 0.988 nan 8.190 nan 0.000 0.451 25 T N -0.833 113.729 114.554 0.013 0.000 2.916 25 T HA 0.668 5.018 4.350 -0.000 0.000 0.305 25 T C 0.481 175.202 174.700 0.035 0.000 1.119 25 T CA 0.029 62.139 62.100 0.016 0.000 1.008 25 T CB 1.686 70.559 68.868 0.009 0.000 1.129 25 T HN 1.900 nan 8.240 nan 0.000 0.480 26 G N 0.155 108.980 108.800 0.041 0.000 2.141 26 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.242 26 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.242 26 G C -0.234 174.755 174.900 0.148 0.000 0.982 26 G CA 0.417 45.551 45.100 0.056 0.000 0.662 26 G HN 1.381 nan 8.290 nan 0.000 0.527 27 Y N -0.510 119.792 120.300 0.003 0.000 2.598 27 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 27 Y C -0.685 175.206 175.900 -0.015 0.000 1.196 27 Y CA -0.383 57.743 58.100 0.043 0.000 1.145 27 Y CB 0.920 39.465 38.460 0.142 0.000 1.349 27 Y HN 0.246 nan 8.280 nan 0.000 0.469 28 S N 5.546 121.384 115.700 0.230 0.000 2.442 28 S HA 0.324 4.794 4.470 -0.000 0.000 0.297 28 S C 0.931 175.592 174.600 0.102 0.000 1.131 28 S CA -0.773 57.476 58.200 0.081 0.000 1.092 28 S CB 1.096 64.277 63.200 -0.032 0.000 0.998 28 S HN 0.563 nan 8.310 nan 0.000 0.478 29 I N 2.793 123.195 120.570 -0.281 0.000 2.300 29 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 29 I C 2.693 178.690 176.117 -0.201 0.000 1.119 29 I CA 1.656 62.543 61.300 -0.688 0.000 1.384 29 I CB -1.676 35.830 38.000 -0.824 0.000 1.062 29 I HN 0.702 nan 8.210 nan 0.000 0.426 30 T N -0.421 114.074 114.554 -0.097 0.000 2.942 30 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 30 T C 2.094 176.804 174.700 0.018 0.000 1.062 30 T CA 1.671 63.750 62.100 -0.034 0.000 1.139 30 T CB 0.052 68.890 68.868 -0.051 0.000 0.883 30 T HN 0.323 nan 8.240 nan 0.000 0.468 31 S N 0.721 116.460 115.700 0.065 0.000 2.335 31 S HA 0.183 4.653 4.470 -0.000 0.000 0.216 31 S C 1.708 176.366 174.600 0.097 0.000 1.032 31 S CA 0.867 59.098 58.200 0.052 0.000 1.000 31 S CB -1.124 62.058 63.200 -0.030 0.000 0.928 31 S HN 0.751 nan 8.310 nan 0.000 0.434 32 G N 0.389 109.451 108.800 0.437 0.000 2.311 32 G HA2 0.206 4.166 3.960 -0.000 0.000 0.274 32 G HA3 0.206 4.166 3.960 -0.000 0.000 0.274 32 G C 0.335 174.980 174.900 -0.424 0.000 1.511 32 G CA 0.328 45.508 45.100 0.133 0.000 1.041 32 G HN 0.433 nan 8.290 nan 0.000 0.527 33 Y N -1.604 118.478 120.300 -0.364 0.000 2.984 33 Y HA 0.464 5.014 4.550 -0.000 0.000 0.193 33 Y C -0.128 175.178 175.900 -0.990 0.000 0.897 33 Y CA -0.273 57.399 58.100 -0.714 0.000 1.183 33 Y CB -0.028 38.029 38.460 -0.671 0.000 1.064 33 Y HN 0.244 nan 8.280 nan 0.000 0.462 34 Y N -1.369 118.550 120.300 -0.635 0.000 2.429 34 Y HA 0.293 4.843 4.550 -0.000 0.000 0.342 34 Y C -1.605 173.566 175.900 -1.215 0.000 1.004 34 Y CA -1.691 55.921 58.100 -0.813 0.000 1.075 34 Y CB 0.888 38.968 38.460 -0.633 0.000 1.214 34 Y HN 0.251 nan 8.280 nan 0.000 0.455 35 W N 3.881 125.054 121.300 -0.212 0.000 2.363 35 W HA 0.484 5.144 4.660 -0.000 0.000 0.314 35 W C -0.396 176.060 176.519 -0.104 0.000 0.994 35 W CA -0.545 56.502 57.345 -0.496 0.000 1.449 35 W CB 0.488 29.145 29.460 -1.338 0.000 1.248 35 W HN 0.410 nan 8.180 nan 0.000 0.409 36 N N 1.098 119.881 118.700 0.139 0.000 2.476 36 N HA 0.489 5.228 4.740 -0.000 0.000 0.276 36 N C -1.232 174.416 175.510 0.230 0.000 1.204 36 N CA -0.591 52.644 53.050 0.307 0.000 0.974 36 N CB 1.593 40.283 38.487 0.338 0.000 1.204 36 N HN 0.323 nan 8.380 nan 0.000 0.543 37 W N 0.869 122.318 121.300 0.248 0.000 2.998 37 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 37 W C -0.523 176.065 176.519 0.115 0.000 1.110 37 W CA -0.679 56.791 57.345 0.208 0.000 1.230 37 W CB 1.331 30.891 29.460 0.167 0.000 1.405 37 W HN 0.349 nan 8.180 nan 0.000 0.493 38 I N 1.392 122.282 120.570 0.533 0.000 2.894 38 I HA 0.676 4.846 4.170 -0.000 0.000 0.302 38 I C -0.888 175.329 176.117 0.167 0.000 1.188 38 I CA -1.320 60.172 61.300 0.320 0.000 1.014 38 I CB 2.039 40.297 38.000 0.429 0.000 1.242 38 I HN 0.424 nan 8.210 nan 0.000 0.430 39 R N 4.615 124.991 120.500 -0.206 0.000 2.778 39 R HA 0.690 5.030 4.340 -0.000 0.000 0.277 39 R C -2.072 173.895 176.300 -0.554 0.000 0.977 39 R CA -0.852 54.840 56.100 -0.680 0.000 0.950 39 R CB 2.303 31.753 30.300 -1.416 0.000 1.165 39 R HN 0.765 nan 8.270 nan 0.000 0.474 40 L N 3.324 124.259 121.223 -0.480 0.000 2.324 40 L HA 0.432 4.772 4.340 -0.000 0.000 0.274 40 L C -1.327 175.383 176.870 -0.266 0.000 1.012 40 L CA -0.555 54.126 54.840 -0.265 0.000 0.859 40 L CB 0.518 42.610 42.059 0.055 0.000 1.224 40 L HN 0.613 nan 8.230 nan 0.000 0.429 41 F N 6.107 126.037 119.950 -0.033 0.000 2.459 41 F HA 0.293 4.820 4.527 -0.000 0.000 0.346 41 F C -0.729 175.069 175.800 -0.002 0.000 1.128 41 F CA -1.134 56.851 58.000 -0.025 0.000 1.268 41 F CB 0.414 39.403 39.000 -0.018 0.000 1.161 41 F HN 0.494 nan 8.300 nan 0.000 0.583 42 P HA -0.139 nan 4.420 nan 0.000 0.219 42 P C 1.356 178.717 177.300 0.101 0.000 1.146 42 P CA 1.400 64.570 63.100 0.116 0.000 0.808 42 P CB -0.134 31.619 31.700 0.090 0.000 0.779 43 G N 0.016 108.887 108.800 0.120 0.000 2.807 43 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.207 43 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.207 43 G C 0.612 175.567 174.900 0.092 0.000 1.151 43 G CA -0.102 45.046 45.100 0.080 0.000 0.800 43 G HN 0.274 nan 8.290 nan 0.000 0.523 44 N N -0.709 118.057 118.700 0.110 0.000 2.747 44 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 44 N C -0.020 175.548 175.510 0.097 0.000 1.107 44 N CA 1.465 54.567 53.050 0.086 0.000 0.707 44 N CB -0.937 37.582 38.487 0.052 0.000 1.054 44 N HN 0.784 nan 8.380 nan 0.000 0.555 45 K N 0.014 120.512 120.400 0.163 0.000 2.274 45 K HA 0.604 4.924 4.320 -0.000 0.000 0.262 45 K C -0.267 176.429 176.600 0.160 0.000 0.961 45 K CA -0.687 55.707 56.287 0.177 0.000 0.833 45 K CB 1.736 34.368 32.500 0.221 0.000 1.102 45 K HN 0.020 nan 8.250 nan 0.000 0.436 46 L N 2.692 123.972 121.223 0.095 0.000 2.292 46 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 46 L C -0.187 176.742 176.870 0.100 0.000 1.065 46 L CA -0.400 54.470 54.840 0.050 0.000 0.806 46 L CB 1.453 43.550 42.059 0.064 0.000 1.175 46 L HN 0.821 nan 8.230 nan 0.000 0.431 47 E N 2.682 122.909 120.200 0.046 0.000 2.210 47 E HA 0.138 4.488 4.350 -0.000 0.000 0.266 47 E C -1.635 175.068 176.600 0.172 0.000 0.883 47 E CA -0.837 55.643 56.400 0.133 0.000 0.761 47 E CB 1.499 31.290 29.700 0.150 0.000 1.156 47 E HN 0.481 nan 8.360 nan 0.000 0.412 48 W N 6.428 127.777 121.300 0.081 0.000 2.437 48 W HA 0.220 4.880 4.660 -0.000 0.000 0.312 48 W C -0.123 176.465 176.519 0.116 0.000 1.242 48 W CA -0.326 57.082 57.345 0.105 0.000 1.340 48 W CB 0.708 30.210 29.460 0.069 0.000 1.327 48 W HN 0.397 nan 8.180 nan 0.000 0.476 49 V N 6.154 125.781 119.914 -0.478 0.000 2.346 49 V HA 0.295 4.415 4.120 -0.000 0.000 0.244 49 V C 1.342 176.898 176.094 -0.896 0.000 1.037 49 V CA 1.627 63.652 62.300 -0.459 0.000 1.029 49 V CB -1.243 30.513 31.823 -0.112 0.000 0.663 49 V HN 0.883 nan 8.190 nan 0.000 0.454 50 G N -1.377 106.650 108.800 -1.289 0.000 2.352 50 G HA2 0.343 4.303 3.960 -0.000 0.000 0.302 50 G HA3 0.343 4.303 3.960 -0.000 0.000 0.302 50 G C -1.440 173.403 174.900 -0.094 0.000 1.370 50 G CA -0.290 44.194 45.100 -1.026 0.000 0.918 50 G HN 0.463 nan 8.290 nan 0.000 0.610 51 Y N -1.559 118.830 120.300 0.148 0.000 2.876 51 Y HA 0.892 5.442 4.550 -0.000 0.000 0.317 51 Y C -0.738 175.281 175.900 0.199 0.000 1.369 51 Y CA -1.663 56.582 58.100 0.241 0.000 1.101 51 Y CB 2.231 40.833 38.460 0.237 0.000 1.346 51 Y HN 0.832 nan 8.280 nan 0.000 0.505 52 I N 2.636 123.603 120.570 0.662 0.000 2.627 52 I HA 0.306 4.475 4.170 -0.000 0.000 0.288 52 I C -0.684 175.652 176.117 0.366 0.000 1.202 52 I CA -0.518 61.062 61.300 0.467 0.000 1.050 52 I CB 1.986 40.185 38.000 0.332 0.000 1.264 52 I HN 0.978 nan 8.210 nan 0.000 0.429 53 S N 3.851 119.749 115.700 0.329 0.000 2.626 53 S HA 0.134 4.604 4.470 -0.000 0.000 0.257 53 S C 0.932 175.649 174.600 0.195 0.000 1.288 53 S CA 0.210 58.556 58.200 0.244 0.000 0.980 53 S CB 0.536 63.889 63.200 0.256 0.000 0.975 53 S HN 0.852 nan 8.310 nan 0.000 0.577 54 N N -0.646 118.109 118.700 0.093 0.000 2.494 54 N HA -0.043 4.697 4.740 -0.000 0.000 0.182 54 N C 1.007 176.531 175.510 0.024 0.000 1.076 54 N CA 0.515 53.615 53.050 0.085 0.000 0.908 54 N CB -0.286 38.225 38.487 0.040 0.000 0.967 54 N HN 0.332 nan 8.380 nan 0.000 0.449 55 V N -0.704 119.230 119.914 0.033 0.000 2.374 55 V HA 0.321 4.441 4.120 -0.000 0.000 0.241 55 V C 1.614 177.739 176.094 0.050 0.000 1.034 55 V CA 1.226 63.544 62.300 0.031 0.000 1.037 55 V CB -0.474 31.373 31.823 0.040 0.000 0.682 55 V HN 0.592 nan 8.190 nan 0.000 0.463 56 G N 0.090 108.942 108.800 0.086 0.000 2.363 56 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.213 56 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.213 56 G C -0.590 174.381 174.900 0.117 0.000 1.028 56 G CA -0.319 44.837 45.100 0.095 0.000 0.822 56 G HN 0.399 nan 8.290 nan 0.000 0.536 57 D N 0.841 121.330 120.400 0.148 0.000 2.175 57 D HA 0.414 5.054 4.640 -0.000 0.000 0.248 57 D C 0.186 176.589 176.300 0.172 0.000 1.047 57 D CA -0.081 54.005 54.000 0.143 0.000 0.883 57 D CB 1.197 42.089 40.800 0.153 0.000 1.180 57 D HN 0.316 nan 8.370 nan 0.000 0.438 58 N N 0.958 119.666 118.700 0.013 0.000 2.472 58 N HA 0.352 5.092 4.740 -0.000 0.000 0.289 58 N C -0.383 174.849 175.510 -0.462 0.000 1.156 58 N CA -0.687 52.217 53.050 -0.244 0.000 0.940 58 N CB 1.669 39.866 38.487 -0.483 0.000 1.200 58 N HN 0.288 nan 8.380 nan 0.000 0.511 59 N N 1.519 119.745 118.700 -0.789 0.000 2.747 59 N HA 0.110 4.850 4.740 -0.000 0.000 0.262 59 N C -1.763 173.426 175.510 -0.535 0.000 1.261 59 N CA -0.226 52.427 53.050 -0.663 0.000 0.809 59 N CB 0.524 38.533 38.487 -0.795 0.000 1.450 59 N HN 0.407 nan 8.380 nan 0.000 0.560 60 Y N 0.888 121.114 120.300 -0.123 0.000 2.453 60 Y HA 0.316 4.866 4.550 -0.000 0.000 0.326 60 Y C 0.902 176.754 175.900 -0.080 0.000 1.186 60 Y CA -0.956 57.016 58.100 -0.214 0.000 1.200 60 Y CB 0.492 38.867 38.460 -0.142 0.000 1.247 60 Y HN 0.448 nan 8.280 nan 0.000 0.482 61 N N 3.695 122.374 118.700 -0.034 0.000 2.454 61 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 61 N C -1.562 174.029 175.510 0.137 0.000 1.218 61 N CA -1.080 52.071 53.050 0.169 0.000 0.904 61 N CB 0.793 39.319 38.487 0.066 0.000 1.065 61 N HN 0.339 nan 8.380 nan 0.000 0.462 62 P HA -0.243 nan 4.420 nan 0.000 0.218 62 P C 1.032 178.373 177.300 0.068 0.000 1.146 62 P CA 1.021 64.179 63.100 0.097 0.000 0.820 62 P CB 0.172 31.923 31.700 0.084 0.000 0.778 63 S N 0.414 116.156 115.700 0.070 0.000 2.361 63 S HA -0.112 4.358 4.470 -0.000 0.000 0.214 63 S C 1.934 176.548 174.600 0.023 0.000 1.034 63 S CA 1.366 59.595 58.200 0.049 0.000 1.025 63 S CB -1.024 62.215 63.200 0.065 0.000 0.996 63 S HN 0.086 nan 8.310 nan 0.000 0.422 64 L N 2.265 123.494 121.223 0.009 0.000 2.552 64 L HA 0.092 4.432 4.340 -0.000 0.000 0.227 64 L C 2.196 179.020 176.870 -0.078 0.000 1.146 64 L CA 0.867 55.685 54.840 -0.036 0.000 0.858 64 L CB -0.886 41.140 42.059 -0.054 0.000 0.969 64 L HN 0.470 nan 8.230 nan 0.000 0.451 65 K N 1.392 121.776 120.400 -0.026 0.000 2.277 65 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 65 K C 0.650 177.211 176.600 -0.064 0.000 1.044 65 K CA 2.259 58.545 56.287 -0.002 0.000 0.932 65 K CB -0.557 32.001 32.500 0.096 0.000 0.726 65 K HN 0.534 nan 8.250 nan 0.000 0.473 66 D N -1.145 119.216 120.400 -0.065 0.000 2.462 66 D HA 0.119 4.759 4.640 -0.000 0.000 0.221 66 D C 1.042 177.287 176.300 -0.092 0.000 1.173 66 D CA -0.363 53.599 54.000 -0.063 0.000 0.831 66 D CB 0.533 41.319 40.800 -0.024 0.000 1.001 66 D HN 0.294 nan 8.370 nan 0.000 0.499 67 R N -0.443 119.974 120.500 -0.137 0.000 2.428 67 R HA 0.242 4.582 4.340 -0.000 0.000 0.193 67 R C 0.071 176.258 176.300 -0.188 0.000 0.852 67 R CA -0.189 55.833 56.100 -0.131 0.000 1.055 67 R CB 0.142 30.383 30.300 -0.099 0.000 1.343 67 R HN 0.083 nan 8.270 nan 0.000 0.655 68 L N -0.593 120.464 121.223 -0.276 0.000 2.466 68 L HA 0.559 4.899 4.340 -0.000 0.000 0.257 68 L C 0.018 176.609 176.870 -0.466 0.000 1.189 68 L CA -0.549 54.084 54.840 -0.346 0.000 0.813 68 L CB 0.847 42.688 42.059 -0.364 0.000 1.118 68 L HN -0.110 nan 8.230 nan 0.000 0.471 69 S N 0.502 116.016 115.700 -0.309 0.000 2.626 69 S HA 0.668 5.138 4.470 -0.000 0.000 0.275 69 S C -1.110 173.533 174.600 0.073 0.000 1.175 69 S CA -0.565 57.548 58.200 -0.145 0.000 0.982 69 S CB 0.234 63.404 63.200 -0.051 0.000 1.093 69 S HN 0.583 nan 8.310 nan 0.000 0.472 70 I N 5.044 125.794 120.570 0.300 0.000 2.330 70 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 70 I C 0.644 176.982 176.117 0.367 0.000 1.001 70 I CA -0.358 61.187 61.300 0.407 0.000 1.193 70 I CB 1.683 40.024 38.000 0.568 0.000 1.345 70 I HN 0.702 nan 8.210 nan 0.000 0.461 71 T N 3.376 118.141 114.554 0.351 0.000 2.807 71 T HA 0.857 5.207 4.350 -0.000 0.000 0.277 71 T C -0.411 174.396 174.700 0.178 0.000 1.006 71 T CA -1.013 61.257 62.100 0.282 0.000 1.006 71 T CB 2.219 71.266 68.868 0.299 0.000 1.274 71 T HN 0.756 nan 8.240 nan 0.000 0.569 72 R N -0.630 119.916 120.500 0.077 0.000 2.710 72 R HA 0.661 5.001 4.340 -0.000 0.000 0.270 72 R C -2.200 174.058 176.300 -0.069 0.000 1.021 72 R CA -0.878 55.132 56.100 -0.150 0.000 0.889 72 R CB 1.347 31.588 30.300 -0.097 0.000 1.243 72 R HN 0.537 nan 8.270 nan 0.000 0.464 73 D N 1.030 121.334 120.400 -0.159 0.000 2.461 73 D HA 0.234 4.874 4.640 -0.000 0.000 0.240 73 D C 0.163 176.429 176.300 -0.056 0.000 1.094 73 D CA -0.448 53.549 54.000 -0.005 0.000 0.868 73 D CB 2.002 42.873 40.800 0.120 0.000 1.062 73 D HN 0.577 nan 8.370 nan 0.000 0.530 74 T N 1.017 115.546 114.554 -0.042 0.000 2.684 74 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 74 T C 1.882 176.557 174.700 -0.042 0.000 1.036 74 T CA 1.368 63.434 62.100 -0.057 0.000 1.148 74 T CB 0.095 68.940 68.868 -0.038 0.000 0.863 74 T HN 0.309 nan 8.240 nan 0.000 0.436 75 S N 1.260 116.952 115.700 -0.014 0.000 2.370 75 S HA -0.085 4.385 4.470 -0.000 0.000 0.226 75 S C 1.946 176.544 174.600 -0.002 0.000 1.033 75 S CA 1.127 59.325 58.200 -0.004 0.000 1.011 75 S CB -0.183 63.025 63.200 0.012 0.000 0.852 75 S HN 0.529 nan 8.310 nan 0.000 0.457 76 K N 0.885 121.290 120.400 0.009 0.000 2.400 76 K HA 0.144 4.464 4.320 -0.000 0.000 0.194 76 K C 0.080 176.671 176.600 -0.015 0.000 1.033 76 K CA -0.080 56.216 56.287 0.016 0.000 1.021 76 K CB -0.071 32.467 32.500 0.063 0.000 0.808 76 K HN 0.338 nan 8.250 nan 0.000 0.505 77 N N 2.385 121.053 118.700 -0.055 0.000 2.621 77 N HA -0.175 4.565 4.740 -0.000 0.000 0.269 77 N C -1.575 173.866 175.510 -0.115 0.000 1.154 77 N CA 0.484 53.471 53.050 -0.104 0.000 0.696 77 N CB -0.593 37.844 38.487 -0.083 0.000 0.878 77 N HN 0.437 nan 8.380 nan 0.000 0.550 78 Q N 0.810 120.512 119.800 -0.164 0.000 2.443 78 Q HA 0.349 4.689 4.340 -0.000 0.000 0.258 78 Q C -0.998 174.734 176.000 -0.447 0.000 0.967 78 Q CA -0.996 54.692 55.803 -0.192 0.000 0.951 78 Q CB 0.553 29.224 28.738 -0.112 0.000 1.459 78 Q HN 0.252 nan 8.270 nan 0.000 0.415 79 F N 0.299 119.915 119.950 -0.556 0.000 2.432 79 F HA 0.857 5.384 4.527 -0.000 0.000 0.329 79 F C -0.952 174.653 175.800 -0.325 0.000 1.076 79 F CA -0.973 56.708 58.000 -0.532 0.000 1.018 79 F CB 0.909 39.779 39.000 -0.217 0.000 1.201 79 F HN 0.442 nan 8.300 nan 0.000 0.489 80 F N 1.021 121.172 119.950 0.335 0.000 2.671 80 F HA 0.752 5.279 4.527 -0.000 0.000 0.373 80 F C -0.794 175.235 175.800 0.382 0.000 1.122 80 F CA -1.421 56.752 58.000 0.289 0.000 1.082 80 F CB 1.738 40.815 39.000 0.128 0.000 1.399 80 F HN 0.504 nan 8.300 nan 0.000 0.509 81 L N 1.638 122.980 121.223 0.198 0.000 2.493 81 L HA 0.484 4.824 4.340 -0.000 0.000 0.265 81 L C -1.411 175.311 176.870 -0.246 0.000 0.954 81 L CA -0.615 54.050 54.840 -0.291 0.000 0.844 81 L CB 1.960 43.272 42.059 -1.245 0.000 1.302 81 L HN 0.619 nan 8.230 nan 0.000 0.405 82 K N 5.034 125.314 120.400 -0.200 0.000 2.723 82 K HA 0.446 4.766 4.320 -0.000 0.000 0.229 82 K C -1.786 174.695 176.600 -0.198 0.000 1.022 82 K CA -0.584 55.590 56.287 -0.188 0.000 1.045 82 K CB 0.960 33.392 32.500 -0.113 0.000 1.227 82 K HN 0.597 nan 8.250 nan 0.000 0.516 83 L N 4.489 125.574 121.223 -0.231 0.000 2.282 83 L HA 0.333 4.673 4.340 -0.000 0.000 0.287 83 L C -0.548 176.233 176.870 -0.150 0.000 1.075 83 L CA -0.069 54.658 54.840 -0.189 0.000 0.839 83 L CB 0.223 42.171 42.059 -0.186 0.000 1.219 83 L HN 0.537 nan 8.230 nan 0.000 0.434 84 N N 2.402 121.026 118.700 -0.127 0.000 2.482 84 N HA 0.071 4.811 4.740 -0.000 0.000 0.260 84 N C 0.240 175.700 175.510 -0.083 0.000 1.236 84 N CA 0.727 53.716 53.050 -0.101 0.000 0.938 84 N CB 0.762 39.196 38.487 -0.088 0.000 1.128 84 N HN 0.694 nan 8.380 nan 0.000 0.448 85 S N -1.765 113.891 115.700 -0.073 0.000 3.275 85 S HA -0.147 4.322 4.470 -0.000 0.000 0.385 85 S C 0.029 174.598 174.600 -0.051 0.000 0.887 85 S CA 0.168 58.333 58.200 -0.058 0.000 1.346 85 S CB -2.388 60.784 63.200 -0.047 0.000 0.955 85 S HN 0.475 nan 8.310 nan 0.000 0.587 86 V N 0.553 120.433 119.914 -0.056 0.000 2.686 86 V HA 0.939 5.059 4.120 -0.000 0.000 0.295 86 V C 0.664 176.742 176.094 -0.027 0.000 1.057 86 V CA 0.031 62.307 62.300 -0.042 0.000 1.012 86 V CB 1.271 33.060 31.823 -0.056 0.000 1.006 86 V HN 1.395 nan 8.190 nan 0.000 0.477 87 T N -1.004 113.544 114.554 -0.010 0.000 2.907 87 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 87 T C 1.076 175.780 174.700 0.006 0.000 1.066 87 T CA 0.123 62.219 62.100 -0.007 0.000 1.012 87 T CB 1.216 70.078 68.868 -0.010 0.000 1.184 87 T HN 1.179 nan 8.240 nan 0.000 0.522 88 T N -2.086 112.469 114.554 0.002 0.000 2.996 88 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 88 T C 1.418 176.126 174.700 0.014 0.000 1.126 88 T CA 1.559 63.665 62.100 0.010 0.000 1.103 88 T CB -0.548 68.321 68.868 0.002 0.000 0.870 88 T HN 0.700 nan 8.240 nan 0.000 0.528 89 E N 1.577 121.778 120.200 0.002 0.000 2.106 89 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 89 E C 1.599 178.232 176.600 0.055 0.000 0.984 89 E CA 1.130 57.515 56.400 -0.024 0.000 0.806 89 E CB -0.297 29.380 29.700 -0.038 0.000 0.750 89 E HN 0.514 nan 8.360 nan 0.000 0.458 90 D N 0.034 120.504 120.400 0.116 0.000 2.378 90 D HA -0.039 4.601 4.640 -0.000 0.000 0.227 90 D C -0.201 176.275 176.300 0.294 0.000 1.012 90 D CA 0.479 54.620 54.000 0.235 0.000 0.905 90 D CB -0.106 40.788 40.800 0.156 0.000 0.895 90 D HN 0.068 nan 8.370 nan 0.000 0.532 91 T N 1.429 116.112 114.554 0.215 0.000 2.769 91 T HA 0.451 4.800 4.350 -0.000 0.000 0.293 91 T C 0.258 175.115 174.700 0.261 0.000 0.931 91 T CA -0.085 62.133 62.100 0.197 0.000 1.139 91 T CB 0.929 69.866 68.868 0.115 0.000 0.881 91 T HN 0.131 nan 8.240 nan 0.000 0.532 92 A N 2.909 125.854 122.820 0.207 0.000 2.511 92 A HA 0.744 5.063 4.320 -0.000 0.000 0.293 92 A C -0.315 177.265 177.584 -0.008 0.000 1.098 92 A CA -0.876 51.172 52.037 0.018 0.000 0.643 92 A CB 1.146 19.930 19.000 -0.360 0.000 1.302 92 A HN 0.566 nan 8.150 nan 0.000 0.446 93 T N 0.579 115.031 114.554 -0.169 0.000 2.770 93 T HA 0.615 4.964 4.350 -0.000 0.000 0.297 93 T C -1.269 173.201 174.700 -0.383 0.000 0.997 93 T CA -0.103 61.894 62.100 -0.171 0.000 0.949 93 T CB -0.561 68.187 68.868 -0.201 0.000 0.941 93 T HN 0.365 nan 8.240 nan 0.000 0.457 94 Y N 4.043 124.168 120.300 -0.291 0.000 2.304 94 Y HA 0.512 5.062 4.550 -0.000 0.000 0.327 94 Y C -0.171 175.667 175.900 -0.104 0.000 1.209 94 Y CA -0.656 57.363 58.100 -0.135 0.000 1.299 94 Y CB 0.607 39.024 38.460 -0.071 0.000 1.249 94 Y HN 0.572 nan 8.280 nan 0.000 0.519 95 Y N 0.287 120.903 120.300 0.527 0.000 2.492 95 Y HA 0.522 5.072 4.550 -0.000 0.000 0.346 95 Y C -0.464 175.712 175.900 0.460 0.000 0.997 95 Y CA -1.657 56.742 58.100 0.498 0.000 1.025 95 Y CB 1.576 40.341 38.460 0.507 0.000 1.263 95 Y HN 0.742 nan 8.280 nan 0.000 0.454 96 c N 0.921 119.666 118.600 0.242 0.000 2.351 96 c HA 1.034 5.604 4.570 -0.000 0.000 0.326 96 c C -0.081 173.984 174.090 -0.041 0.000 1.272 96 c CA -0.584 55.544 56.329 -0.335 0.000 1.650 96 c CB -0.065 41.731 42.510 -1.191 0.000 2.257 96 c HN 1.030 nan 8.230 nan 0.000 0.505 97 A N 3.549 126.281 122.820 -0.146 0.000 2.566 97 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 97 A C -0.888 176.496 177.584 -0.333 0.000 1.112 97 A CA -0.763 51.011 52.037 -0.437 0.000 0.707 97 A CB 1.373 19.506 19.000 -1.445 0.000 1.302 97 A HN 1.033 nan 8.150 nan 0.000 0.409 98 R N 0.795 121.024 120.500 -0.452 0.000 2.338 98 R HA 0.590 4.930 4.340 -0.000 0.000 0.317 98 R C -0.772 175.186 176.300 -0.569 0.000 0.968 98 R CA 0.129 55.823 56.100 -0.677 0.000 0.849 98 R CB 1.142 30.995 30.300 -0.745 0.000 1.128 98 R HN 0.913 nan 8.270 nan 0.000 0.448 99 S N 2.493 117.903 115.700 -0.484 0.000 2.502 99 S HA 0.411 4.881 4.470 -0.000 0.000 0.304 99 S C -0.673 173.794 174.600 -0.221 0.000 1.097 99 S CA -0.990 57.053 58.200 -0.262 0.000 1.045 99 S CB 2.110 65.271 63.200 -0.065 0.000 1.019 99 S HN 0.674 nan 8.310 nan 0.000 0.481 100 E N 1.248 121.277 120.200 -0.285 0.000 2.302 100 E HA 0.544 4.894 4.350 -0.000 0.000 0.255 100 E C -1.406 175.122 176.600 -0.120 0.000 1.099 100 E CA -0.898 55.248 56.400 -0.423 0.000 0.929 100 E CB 0.884 30.103 29.700 -0.802 0.000 1.203 100 E HN 0.728 nan 8.360 nan 0.000 0.459 101 Y N 0.144 120.201 120.300 -0.406 0.000 2.441 101 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 101 Y C -1.975 173.653 175.900 -0.453 0.000 1.061 101 Y CA -0.894 56.924 58.100 -0.471 0.000 1.032 101 Y CB 1.223 39.390 38.460 -0.487 0.000 1.266 101 Y HN 0.487 nan 8.280 nan 0.000 0.441 102 Y N 3.270 123.065 120.300 -0.843 0.000 2.421 102 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 102 Y C 1.134 176.498 175.900 -0.892 0.000 0.996 102 Y CA -0.608 57.075 58.100 -0.696 0.000 1.046 102 Y CB 2.570 40.824 38.460 -0.343 0.000 1.226 102 Y HN 0.726 nan 8.280 nan 0.000 0.445 103 S N 0.805 116.159 115.700 -0.577 0.000 2.393 103 S HA -0.217 4.253 4.470 -0.000 0.000 0.234 103 S C 1.781 176.302 174.600 -0.131 0.000 1.064 103 S CA 2.192 60.189 58.200 -0.339 0.000 1.088 103 S CB -0.263 62.847 63.200 -0.149 0.000 0.939 103 S HN 0.578 nan 8.310 nan 0.000 0.448 104 V N 1.391 121.245 119.914 -0.099 0.000 2.535 104 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 104 V C 2.479 178.554 176.094 -0.032 0.000 1.045 104 V CA 1.751 64.020 62.300 -0.051 0.000 1.058 104 V CB -0.977 30.809 31.823 -0.062 0.000 0.689 104 V HN 0.764 nan 8.190 nan 0.000 0.461 105 T N -2.887 111.639 114.554 -0.046 0.000 3.086 105 T HA 0.463 4.813 4.350 -0.000 0.000 0.250 105 T C 1.254 175.984 174.700 0.051 0.000 1.074 105 T CA 0.715 62.806 62.100 -0.015 0.000 0.988 105 T CB 0.489 69.318 68.868 -0.065 0.000 0.988 105 T HN 0.870 nan 8.240 nan 0.000 0.530 106 G N 1.492 110.341 108.800 0.083 0.000 2.527 106 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.268 106 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.268 106 G C -0.505 174.453 174.900 0.097 0.000 1.175 106 G CA 0.011 45.230 45.100 0.198 0.000 0.962 106 G HN 0.525 nan 8.290 nan 0.000 0.560 107 Y N 0.618 121.029 120.300 0.184 0.000 2.565 107 Y HA 0.668 5.218 4.550 -0.000 0.000 0.325 107 Y C 0.892 176.811 175.900 0.033 0.000 1.221 107 Y CA 0.170 58.330 58.100 0.099 0.000 1.316 107 Y CB 1.797 40.253 38.460 -0.007 0.000 1.404 107 Y HN 1.646 nan 8.280 nan 0.000 0.527 108 A N 1.066 123.987 122.820 0.168 0.000 2.372 108 A HA 0.358 4.678 4.320 -0.000 0.000 0.309 108 A C -1.454 176.113 177.584 -0.027 0.000 1.013 108 A CA -0.766 51.309 52.037 0.062 0.000 0.978 108 A CB -0.275 18.740 19.000 0.024 0.000 1.174 108 A HN 0.674 nan 8.150 nan 0.000 0.357 109 M N 3.539 123.131 119.600 -0.014 0.000 2.264 109 M HA 0.161 4.641 4.480 -0.000 0.000 0.340 109 M C 0.916 177.127 176.300 -0.149 0.000 1.420 109 M CA -0.247 54.927 55.300 -0.210 0.000 1.254 109 M CB 0.330 32.717 32.600 -0.354 0.000 1.575 109 M HN 0.836 nan 8.290 nan 0.000 0.452 110 D N 2.569 122.799 120.400 -0.283 0.000 2.149 110 D HA -0.117 4.523 4.640 -0.000 0.000 0.206 110 D C -0.057 176.096 176.300 -0.245 0.000 0.967 110 D CA 1.166 54.994 54.000 -0.287 0.000 0.848 110 D CB -0.026 40.470 40.800 -0.508 0.000 0.998 110 D HN 0.467 nan 8.370 nan 0.000 0.474 111 Y N -0.248 119.922 120.300 -0.218 0.000 2.369 111 Y HA 0.340 4.889 4.550 -0.000 0.000 0.337 111 Y C -0.354 175.418 175.900 -0.213 0.000 0.961 111 Y CA -1.453 56.584 58.100 -0.105 0.000 1.186 111 Y CB 0.843 39.256 38.460 -0.078 0.000 1.139 111 Y HN -0.170 nan 8.280 nan 0.000 0.494 112 W N 1.455 122.866 121.300 0.185 0.000 2.497 112 W HA 0.647 5.307 4.660 -0.000 0.000 0.359 112 W C 0.452 177.054 176.519 0.138 0.000 1.131 112 W CA -0.667 56.749 57.345 0.119 0.000 1.280 112 W CB 0.948 30.420 29.460 0.019 0.000 1.319 112 W HN 0.533 nan 8.180 nan 0.000 0.626 113 G N -0.132 108.927 108.800 0.432 0.000 2.477 113 G HA2 0.266 4.226 3.960 -0.000 0.000 0.304 113 G HA3 0.266 4.226 3.960 -0.000 0.000 0.304 113 G C 0.507 175.640 174.900 0.389 0.000 1.175 113 G CA -0.511 44.786 45.100 0.328 0.000 0.907 113 G HN 0.650 nan 8.290 nan 0.000 0.509 114 Q N -0.059 119.910 119.800 0.281 0.000 2.112 114 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 114 Q C 1.098 177.303 176.000 0.342 0.000 0.987 114 Q CA 0.967 56.924 55.803 0.255 0.000 0.858 114 Q CB -0.252 28.586 28.738 0.166 0.000 0.905 114 Q HN 1.610 nan 8.270 nan 0.000 0.420 115 G N 0.753 109.741 108.800 0.314 0.000 3.224 115 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.684 115 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.684 115 G C -0.744 174.135 174.900 -0.034 0.000 1.180 115 G CA -0.144 44.988 45.100 0.053 0.000 1.099 115 G HN 0.305 nan 8.290 nan 0.000 0.476 116 T N 1.482 116.017 114.554 -0.031 0.000 2.749 116 T HA 0.665 5.015 4.350 -0.000 0.000 0.287 116 T C 0.686 175.374 174.700 -0.019 0.000 0.970 116 T CA 0.326 62.428 62.100 0.002 0.000 0.980 116 T CB 0.565 69.457 68.868 0.041 0.000 0.924 116 T HN 0.725 nan 8.240 nan 0.000 0.456 117 T N 5.439 119.984 114.554 -0.016 0.000 2.727 117 T HA 0.453 4.803 4.350 -0.000 0.000 0.298 117 T C 0.357 175.067 174.700 0.017 0.000 0.942 117 T CA -0.655 61.447 62.100 0.004 0.000 0.997 117 T CB 0.425 69.293 68.868 -0.000 0.000 0.917 117 T HN 0.720 nan 8.240 nan 0.000 0.487 118 V N 1.926 121.867 119.914 0.045 0.000 2.539 118 V HA 0.829 4.949 4.120 -0.000 0.000 0.292 118 V C -0.197 175.917 176.094 0.034 0.000 1.045 118 V CA -0.462 61.837 62.300 -0.002 0.000 0.945 118 V CB 1.666 33.431 31.823 -0.096 0.000 0.993 118 V HN 0.758 nan 8.190 nan 0.000 0.464 119 T N 4.134 118.692 114.554 0.007 0.000 2.841 119 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 119 T C -0.423 174.277 174.700 0.001 0.000 0.991 119 T CA -0.352 61.759 62.100 0.019 0.000 0.966 119 T CB 1.455 70.333 68.868 0.017 0.000 0.962 119 T HN 0.715 nan 8.240 nan 0.000 0.438 120 V N 3.550 123.471 119.914 0.012 0.000 2.322 120 V HA 0.522 4.641 4.120 -0.000 0.000 0.258 120 V C 0.419 176.512 176.094 -0.002 0.000 1.074 120 V CA -0.202 62.094 62.300 -0.005 0.000 0.909 120 V CB 0.445 32.270 31.823 0.003 0.000 1.090 120 V HN 0.909 nan 8.190 nan 0.000 0.486 121 S N 2.993 118.687 115.700 -0.010 0.000 2.634 121 S HA 0.462 4.932 4.470 -0.000 0.000 0.296 121 S C 0.840 175.438 174.600 -0.003 0.000 1.104 121 S CA -0.208 57.993 58.200 0.002 0.000 0.920 121 S CB 2.310 65.517 63.200 0.012 0.000 1.111 121 S HN 0.531 nan 8.310 nan 0.000 0.493 122 S N 1.170 116.882 115.700 0.020 0.000 2.575 122 S HA 0.447 4.917 4.470 -0.000 0.000 0.215 122 S C 0.780 175.434 174.600 0.091 0.000 0.966 122 S CA 0.210 58.433 58.200 0.037 0.000 0.911 122 S CB -0.744 62.486 63.200 0.049 0.000 0.780 122 S HN 0.878 nan 8.310 nan 0.000 0.514 123 A N 0.933 123.803 122.820 0.083 0.000 2.387 123 A HA 0.297 4.617 4.320 -0.000 0.000 0.251 123 A C -0.080 177.620 177.584 0.194 0.000 1.113 123 A CA -0.149 51.975 52.037 0.145 0.000 0.794 123 A CB 0.099 19.157 19.000 0.096 0.000 1.069 123 A HN 0.676 nan 8.150 nan 0.000 0.506 124 W N -0.471 120.821 121.300 -0.014 0.000 2.578 124 W HA 0.647 5.307 4.660 -0.000 0.000 0.346 124 W C 0.050 176.563 176.519 -0.010 0.000 1.075 124 W CA -0.415 56.918 57.345 -0.020 0.000 1.233 124 W CB 1.545 30.988 29.460 -0.029 0.000 1.358 124 W HN 0.721 nan 8.180 nan 0.000 0.574 125 R N 2.028 122.519 120.500 -0.015 0.000 2.561 125 R HA 0.094 4.434 4.340 -0.000 0.000 0.266 125 R C -1.174 175.149 176.300 0.038 0.000 1.091 125 R CA -0.789 55.335 56.100 0.040 0.000 0.927 125 R CB 1.559 31.848 30.300 -0.019 0.000 1.240 125 R HN 0.643 nan 8.270 nan 0.000 0.449 126 H N 4.560 123.659 119.070 0.049 0.000 3.017 126 H HA 0.148 4.703 4.556 -0.000 0.000 0.276 126 H C -1.221 174.101 175.328 -0.010 0.000 1.062 126 H CA -1.068 55.005 56.048 0.042 0.000 1.486 126 H CB 0.738 30.533 29.762 0.055 0.000 1.507 126 H HN 0.360 nan 8.280 nan 0.000 0.508 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.149 63.100 0.082 0.000 0.800 127 P CB 0.000 31.708 31.700 0.014 0.000 0.726