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 1cdd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPX XXXXXXXXXX XXXXXXXXXX XXGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYAA DE 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 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 N N 1.265 119.995 118.700 0.049 0.000 2.573 2 N HA -0.160 4.580 4.740 -0.000 0.000 0.280 2 N C -1.536 173.997 175.510 0.038 0.000 1.187 2 N CA 0.482 53.563 53.050 0.051 0.000 0.717 2 N CB -0.966 37.563 38.487 0.070 0.000 0.899 2 N HN 0.424 nan 8.380 nan 0.000 0.546 3 I N 0.846 121.418 120.570 0.002 0.000 2.336 3 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 3 I C 0.133 176.213 176.117 -0.061 0.000 0.991 3 I CA -0.916 60.361 61.300 -0.038 0.000 1.227 3 I CB 1.506 39.472 38.000 -0.057 0.000 1.366 3 I HN -0.072 nan 8.210 nan 0.000 0.466 4 V N 7.216 127.082 119.914 -0.081 0.000 2.448 4 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 4 V C -0.476 175.557 176.094 -0.101 0.000 1.025 4 V CA -0.730 61.527 62.300 -0.072 0.000 0.859 4 V CB 2.253 34.052 31.823 -0.040 0.000 0.988 4 V HN 0.462 nan 8.190 nan 0.000 0.431 5 V N 7.043 126.911 119.914 -0.075 0.000 2.378 5 V HA 0.535 4.655 4.120 -0.000 0.000 0.288 5 V C -0.538 175.518 176.094 -0.063 0.000 1.016 5 V CA -0.468 61.770 62.300 -0.102 0.000 0.840 5 V CB 1.373 33.114 31.823 -0.137 0.000 0.994 5 V HN 0.661 nan 8.190 nan 0.000 0.431 6 L N 7.895 129.024 121.223 -0.156 0.000 2.395 6 L HA 0.609 4.949 4.340 -0.000 0.000 0.269 6 L C 0.084 176.875 176.870 -0.133 0.000 1.133 6 L CA -0.056 54.596 54.840 -0.313 0.000 0.812 6 L CB 1.208 42.806 42.059 -0.770 0.000 1.125 6 L HN 0.845 nan 8.230 nan 0.000 0.452 7 I N -1.148 119.426 120.570 0.007 0.000 2.984 7 I HA 0.593 4.763 4.170 -0.000 0.000 0.303 7 I C -0.741 175.538 176.117 0.270 0.000 1.381 7 I CA -0.517 60.879 61.300 0.159 0.000 0.988 7 I CB 2.407 40.462 38.000 0.092 0.000 1.307 7 I HN 0.402 nan 8.210 nan 0.000 0.460 8 S N 1.320 117.154 115.700 0.222 0.000 2.709 8 S HA 0.895 5.365 4.470 -0.000 0.000 0.302 8 S C 0.324 174.998 174.600 0.123 0.000 1.127 8 S CA -0.038 58.266 58.200 0.173 0.000 0.905 8 S CB 1.379 64.649 63.200 0.117 0.000 1.151 8 S HN 1.547 nan 8.310 nan 0.000 0.510 9 G N 2.198 111.062 108.800 0.106 0.000 2.568 9 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.334 9 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.334 9 G C 0.071 175.053 174.900 0.137 0.000 1.348 9 G CA 0.743 45.906 45.100 0.106 0.000 0.949 9 G HN 0.919 nan 8.290 nan 0.000 0.532 10 N N 0.373 119.155 118.700 0.136 0.000 2.273 10 N HA 0.396 5.136 4.740 -0.000 0.000 0.227 10 N C 0.849 176.457 175.510 0.163 0.000 1.292 10 N CA 1.395 54.548 53.050 0.171 0.000 0.875 10 N CB 0.220 38.750 38.487 0.071 0.000 1.105 10 N HN 1.133 nan 8.380 nan 0.000 0.434 11 G N -0.430 108.481 108.800 0.185 0.000 4.956 11 G HA2 0.126 4.086 3.960 -0.000 0.000 0.290 11 G HA3 0.126 4.086 3.960 -0.000 0.000 0.290 11 G C 0.748 175.683 174.900 0.058 0.000 1.352 11 G CA 0.055 45.221 45.100 0.110 0.000 0.983 11 G HN 0.620 nan 8.290 nan 0.000 0.581 12 S N 0.225 115.958 115.700 0.055 0.000 2.368 12 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 12 S C 1.939 176.378 174.600 -0.268 0.000 1.029 12 S CA 1.184 59.367 58.200 -0.029 0.000 0.988 12 S CB -0.218 63.071 63.200 0.148 0.000 0.838 12 S HN 0.295 nan 8.310 nan 0.000 0.462 13 N N 1.398 120.062 118.700 -0.060 0.000 2.166 13 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 13 N C 1.758 177.205 175.510 -0.105 0.000 1.019 13 N CA 1.388 54.406 53.050 -0.053 0.000 0.856 13 N CB -0.568 38.036 38.487 0.194 0.000 0.993 13 N HN 0.482 nan 8.380 nan 0.000 0.426 14 L N 1.990 123.168 121.223 -0.074 0.000 1.994 14 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 14 L C 2.220 179.026 176.870 -0.105 0.000 1.071 14 L CA 1.687 56.472 54.840 -0.092 0.000 0.745 14 L CB -0.975 41.054 42.059 -0.049 0.000 0.892 14 L HN 0.032 nan 8.230 nan 0.000 0.431 15 Q N 0.290 120.033 119.800 -0.094 0.000 2.103 15 Q HA -0.309 4.031 4.340 -0.000 0.000 0.213 15 Q C 2.308 178.233 176.000 -0.124 0.000 1.008 15 Q CA 2.469 58.216 55.803 -0.094 0.000 0.879 15 Q CB -1.029 27.655 28.738 -0.091 0.000 0.946 15 Q HN 0.731 nan 8.270 nan 0.000 0.413 16 A N 0.196 122.897 122.820 -0.199 0.000 1.940 16 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 16 A C 2.128 179.639 177.584 -0.121 0.000 1.176 16 A CA 1.582 53.515 52.037 -0.173 0.000 0.631 16 A CB -0.634 18.223 19.000 -0.239 0.000 0.814 16 A HN 0.412 nan 8.150 nan 0.000 0.446 17 I N 0.212 120.700 120.570 -0.138 0.000 2.716 17 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 17 I C 2.384 178.436 176.117 -0.109 0.000 1.172 17 I CA 0.934 62.149 61.300 -0.141 0.000 1.478 17 I CB -0.316 37.561 38.000 -0.204 0.000 1.104 17 I HN 0.538 nan 8.210 nan 0.000 0.439 18 I N -0.352 120.160 120.570 -0.096 0.000 2.193 18 I HA -0.170 3.999 4.170 -0.000 0.000 0.240 18 I C 1.762 177.842 176.117 -0.061 0.000 1.084 18 I CA 1.527 62.781 61.300 -0.077 0.000 1.365 18 I CB -0.757 37.200 38.000 -0.071 0.000 1.064 18 I HN 0.070 nan 8.210 nan 0.000 0.410 19 D N 2.299 122.665 120.400 -0.057 0.000 2.182 19 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 19 D C 2.286 178.561 176.300 -0.040 0.000 0.986 19 D CA 1.734 55.709 54.000 -0.043 0.000 0.847 19 D CB -0.162 40.614 40.800 -0.039 0.000 0.942 19 D HN 0.583 nan 8.370 nan 0.000 0.467 20 A N 0.153 122.943 122.820 -0.050 0.000 2.119 20 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 20 A C 2.327 179.888 177.584 -0.040 0.000 1.153 20 A CA 0.596 52.606 52.037 -0.045 0.000 0.692 20 A CB -0.421 18.545 19.000 -0.057 0.000 0.799 20 A HN 0.337 nan 8.150 nan 0.000 0.458 21 C N -1.084 118.191 119.300 -0.042 0.000 2.507 21 C HA 0.105 4.565 4.460 -0.000 0.000 0.280 21 C C 2.499 177.475 174.990 -0.024 0.000 1.345 21 C CA 0.667 59.666 59.018 -0.032 0.000 1.736 21 C CB -0.689 27.029 27.740 -0.037 0.000 2.060 21 C HN 0.719 nan 8.230 nan 0.000 0.498 22 K N 1.613 121.996 120.400 -0.028 0.000 2.001 22 K HA -0.209 4.110 4.320 -0.000 0.000 0.214 22 K C 1.636 178.226 176.600 -0.017 0.000 1.050 22 K CA 2.289 58.562 56.287 -0.023 0.000 0.934 22 K CB -0.440 32.044 32.500 -0.026 0.000 0.718 22 K HN 0.599 nan 8.250 nan 0.000 0.443 23 T N -1.152 113.391 114.554 -0.017 0.000 3.380 23 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 23 T C -0.120 174.575 174.700 -0.009 0.000 1.082 23 T CA 0.405 62.498 62.100 -0.012 0.000 0.968 23 T CB -0.722 68.139 68.868 -0.012 0.000 1.027 23 T HN 0.405 nan 8.240 nan 0.000 0.575 24 N N 0.011 118.705 118.700 -0.009 0.000 2.678 24 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 24 N C 0.790 176.298 175.510 -0.003 0.000 1.136 24 N CA 1.095 54.142 53.050 -0.004 0.000 0.757 24 N CB -1.013 37.475 38.487 0.001 0.000 1.135 24 N HN 0.375 nan 8.380 nan 0.000 0.565 25 K N 0.481 120.874 120.400 -0.012 0.000 2.167 25 K HA 0.193 4.512 4.320 -0.000 0.000 0.203 25 K C 0.399 176.988 176.600 -0.019 0.000 1.052 25 K CA 0.759 57.036 56.287 -0.016 0.000 0.956 25 K CB 0.310 32.794 32.500 -0.027 0.000 0.735 25 K HN 0.546 nan 8.250 nan 0.000 0.451 26 I N -0.275 120.284 120.570 -0.019 0.000 2.389 26 I HA 0.226 4.396 4.170 -0.000 0.000 0.288 26 I C -0.546 175.577 176.117 0.009 0.000 0.999 26 I CA -0.661 60.635 61.300 -0.006 0.000 1.129 26 I CB 1.577 39.563 38.000 -0.023 0.000 1.288 26 I HN -0.158 nan 8.210 nan 0.000 0.444 27 K N 6.215 126.631 120.400 0.026 0.000 2.146 27 K HA 0.389 4.709 4.320 -0.000 0.000 0.220 27 K C -0.383 176.235 176.600 0.030 0.000 1.227 27 K CA 0.443 56.746 56.287 0.027 0.000 1.185 27 K CB -1.079 31.442 32.500 0.035 0.000 1.333 27 K HN 1.026 nan 8.250 nan 0.000 0.242 28 G N 0.841 109.653 108.800 0.019 0.000 2.519 28 G HA2 0.186 4.146 3.960 -0.000 0.000 0.292 28 G HA3 0.186 4.146 3.960 -0.000 0.000 0.292 28 G C -1.290 173.611 174.900 0.002 0.000 1.507 28 G CA -0.760 44.352 45.100 0.020 0.000 0.806 28 G HN 0.230 nan 8.290 nan 0.000 0.523 29 T N -1.362 113.193 114.554 0.001 0.000 2.824 29 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 29 T C 0.118 174.801 174.700 -0.028 0.000 0.995 29 T CA -0.619 61.473 62.100 -0.013 0.000 1.009 29 T CB 1.935 70.801 68.868 -0.004 0.000 0.955 29 T HN 1.642 nan 8.240 nan 0.000 0.452 30 V N 3.481 123.364 119.914 -0.051 0.000 2.322 30 V HA 0.416 4.536 4.120 -0.000 0.000 0.258 30 V C 1.047 177.087 176.094 -0.091 0.000 1.074 30 V CA -0.694 61.561 62.300 -0.075 0.000 0.909 30 V CB -0.047 31.718 31.823 -0.096 0.000 1.090 30 V HN 0.864 nan 8.190 nan 0.000 0.486 31 R N 5.111 125.562 120.500 -0.081 0.000 2.526 31 R HA 0.564 4.904 4.340 -0.000 0.000 0.223 31 R C 0.220 176.348 176.300 -0.287 0.000 1.250 31 R CA 0.890 56.934 56.100 -0.093 0.000 1.227 31 R CB -0.929 29.375 30.300 0.006 0.000 1.109 31 R HN 1.556 nan 8.270 nan 0.000 0.499 32 A N -1.726 120.899 122.820 -0.326 0.000 1.621 32 A HA 0.208 4.528 4.320 -0.000 0.000 0.299 32 A C -1.614 175.784 177.584 -0.309 0.000 0.673 32 A CA -0.609 51.130 52.037 -0.497 0.000 0.504 32 A CB -0.105 18.280 19.000 -1.025 0.000 1.366 32 A HN 0.008 nan 8.150 nan 0.000 0.349 33 V N 2.929 122.668 119.914 -0.292 0.000 2.417 33 V HA 0.775 4.894 4.120 -0.000 0.000 0.291 33 V C -0.686 175.298 176.094 -0.184 0.000 1.024 33 V CA -0.295 61.914 62.300 -0.152 0.000 0.861 33 V CB 1.253 33.004 31.823 -0.120 0.000 0.985 33 V HN 0.743 nan 8.190 nan 0.000 0.436 34 F N 2.528 122.405 119.950 -0.122 0.000 2.508 34 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 34 F C 0.387 176.131 175.800 -0.094 0.000 1.090 34 F CA -0.528 57.415 58.000 -0.095 0.000 0.945 34 F CB 2.198 41.098 39.000 -0.167 0.000 1.156 34 F HN 0.425 nan 8.300 nan 0.000 0.463 35 S N 1.379 117.196 115.700 0.194 0.000 2.538 35 S HA 0.343 4.813 4.470 -0.000 0.000 0.288 35 S C -0.068 174.705 174.600 0.289 0.000 1.108 35 S CA -0.925 57.397 58.200 0.203 0.000 0.971 35 S CB 0.959 64.246 63.200 0.147 0.000 1.041 35 S HN 0.638 nan 8.310 nan 0.000 0.483 36 N N 2.875 121.826 118.700 0.418 0.000 2.370 36 N HA 0.179 4.919 4.740 -0.000 0.000 0.198 36 N C -0.587 175.065 175.510 0.236 0.000 1.156 36 N CA -0.084 53.196 53.050 0.383 0.000 0.839 36 N CB -0.033 38.711 38.487 0.429 0.000 0.989 36 N HN 0.294 nan 8.380 nan 0.000 0.468 37 K N 0.537 121.051 120.400 0.190 0.000 2.507 37 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 37 K C -0.349 176.317 176.600 0.109 0.000 0.943 37 K CA -0.676 55.693 56.287 0.135 0.000 0.794 37 K CB 2.433 34.996 32.500 0.105 0.000 1.188 37 K HN 0.138 nan 8.250 nan 0.000 0.428 38 A N 1.772 124.648 122.820 0.093 0.000 2.250 38 A HA 0.058 4.378 4.320 -0.000 0.000 0.284 38 A C 0.516 178.136 177.584 0.060 0.000 1.269 38 A CA 1.318 53.394 52.037 0.065 0.000 0.834 38 A CB -0.129 18.907 19.000 0.060 0.000 1.146 38 A HN 0.980 nan 8.150 nan 0.000 0.509 39 D N -1.934 118.496 120.400 0.051 0.000 3.470 39 D HA -0.320 4.320 4.640 -0.000 0.000 0.192 39 D C 0.846 177.199 176.300 0.089 0.000 1.671 39 D CA 1.943 55.984 54.000 0.068 0.000 2.153 39 D CB -1.901 38.944 40.800 0.075 0.000 1.338 39 D HN 1.406 nan 8.370 nan 0.000 0.415 40 A N 0.890 123.761 122.820 0.086 0.000 2.522 40 A HA 0.057 4.376 4.320 -0.000 0.000 0.285 40 A C 1.058 178.706 177.584 0.108 0.000 1.222 40 A CA 0.558 52.658 52.037 0.106 0.000 0.931 40 A CB -1.348 17.708 19.000 0.094 0.000 1.003 40 A HN 0.340 nan 8.150 nan 0.000 0.560 41 F N 2.728 122.690 119.950 0.019 0.000 2.214 41 F HA -0.230 4.297 4.527 -0.000 0.000 0.302 41 F C 2.042 177.844 175.800 0.003 0.000 1.063 41 F CA 2.190 60.196 58.000 0.009 0.000 1.319 41 F CB -0.131 38.875 39.000 0.010 0.000 1.046 41 F HN 0.542 nan 8.300 nan 0.000 0.505 42 G N 0.104 108.989 108.800 0.142 0.000 2.448 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 42 G C 1.707 176.570 174.900 -0.062 0.000 1.127 42 G CA 0.941 46.077 45.100 0.059 0.000 0.766 42 G HN 0.432 nan 8.290 nan 0.000 0.552 43 L N -0.023 121.147 121.223 -0.088 0.000 1.970 43 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 43 L C 2.780 179.515 176.870 -0.225 0.000 1.071 43 L CA 1.702 56.463 54.840 -0.132 0.000 0.751 43 L CB -0.487 41.512 42.059 -0.101 0.000 0.889 43 L HN 0.239 nan 8.230 nan 0.000 0.432 44 E N 0.680 120.646 120.200 -0.389 0.000 2.114 44 E HA -0.253 4.097 4.350 -0.000 0.000 0.199 44 E C 2.184 178.550 176.600 -0.390 0.000 1.008 44 E CA 1.639 57.737 56.400 -0.504 0.000 0.810 44 E CB -0.029 29.078 29.700 -0.988 0.000 0.739 44 E HN 0.260 nan 8.360 nan 0.000 0.456 45 R N -0.293 120.001 120.500 -0.343 0.000 2.081 45 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 45 R C 2.468 178.698 176.300 -0.117 0.000 1.131 45 R CA 1.273 57.288 56.100 -0.142 0.000 0.960 45 R CB -0.495 29.786 30.300 -0.032 0.000 0.856 45 R HN 0.251 nan 8.270 nan 0.000 0.436 46 A N 2.036 124.782 122.820 -0.124 0.000 1.902 46 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 46 A C 2.155 179.668 177.584 -0.119 0.000 1.181 46 A CA 1.728 53.696 52.037 -0.116 0.000 0.623 46 A CB -0.456 18.470 19.000 -0.124 0.000 0.818 46 A HN 0.424 nan 8.150 nan 0.000 0.443 47 R N -0.818 119.602 120.500 -0.135 0.000 2.115 47 R HA -0.032 4.308 4.340 -0.000 0.000 0.226 47 R C 1.896 178.136 176.300 -0.100 0.000 1.100 47 R CA 1.287 57.316 56.100 -0.118 0.000 0.980 47 R CB -0.461 29.766 30.300 -0.121 0.000 0.875 47 R HN 0.499 nan 8.270 nan 0.000 0.445 48 Q N 0.808 120.546 119.800 -0.103 0.000 2.170 48 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 48 Q C 2.040 178.005 176.000 -0.058 0.000 0.976 48 Q CA 1.694 57.454 55.803 -0.072 0.000 0.858 48 Q CB -0.068 28.634 28.738 -0.060 0.000 0.907 48 Q HN 0.575 nan 8.270 nan 0.000 0.433 49 A N 0.161 122.942 122.820 -0.065 0.000 2.208 49 A HA 0.256 4.575 4.320 -0.000 0.000 0.209 49 A C 1.352 178.901 177.584 -0.059 0.000 1.161 49 A CA 0.820 52.823 52.037 -0.056 0.000 0.782 49 A CB -0.238 18.726 19.000 -0.061 0.000 0.816 49 A HN 0.427 nan 8.150 nan 0.000 0.477 50 G N -0.200 108.559 108.800 -0.067 0.000 2.256 50 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.272 50 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.272 50 G C -0.019 174.838 174.900 -0.072 0.000 1.076 50 G CA 0.443 45.503 45.100 -0.065 0.000 0.882 50 G HN 1.574 nan 8.290 nan 0.000 0.497 51 I N -1.408 119.107 120.570 -0.092 0.000 2.474 51 I HA 0.867 5.037 4.170 -0.000 0.000 0.294 51 I C 0.502 176.534 176.117 -0.143 0.000 1.005 51 I CA -0.791 60.444 61.300 -0.109 0.000 1.113 51 I CB 1.812 39.745 38.000 -0.111 0.000 1.289 51 I HN 0.802 nan 8.210 nan 0.000 0.436 52 A N 5.074 127.799 122.820 -0.159 0.000 2.540 52 A HA 0.391 4.711 4.320 -0.000 0.000 0.264 52 A C 0.682 178.092 177.584 -0.290 0.000 1.080 52 A CA 0.665 52.578 52.037 -0.207 0.000 0.776 52 A CB -1.208 17.689 19.000 -0.171 0.000 1.011 52 A HN 0.915 nan 8.150 nan 0.000 0.514 53 T N 0.458 114.835 114.554 -0.295 0.000 2.897 53 T HA 0.658 5.008 4.350 -0.000 0.000 0.278 53 T C -0.385 174.072 174.700 -0.404 0.000 0.981 53 T CA -0.447 61.470 62.100 -0.306 0.000 0.973 53 T CB 0.890 69.637 68.868 -0.201 0.000 1.092 53 T HN 0.623 nan 8.240 nan 0.000 0.543 54 H N -0.330 118.504 119.070 -0.393 0.000 2.750 54 H HA 0.366 4.922 4.556 -0.000 0.000 0.261 54 H C -0.381 174.905 175.328 -0.070 0.000 1.387 54 H CA -0.442 55.438 56.048 -0.280 0.000 1.557 54 H CB 0.762 30.230 29.762 -0.490 0.000 1.756 54 H HN 0.881 nan 8.280 nan 0.000 0.580 55 T N 2.063 116.669 114.554 0.087 0.000 2.769 55 T HA 0.142 4.492 4.350 -0.000 0.000 0.293 55 T C 0.083 174.888 174.700 0.175 0.000 0.931 55 T CA -0.383 61.800 62.100 0.138 0.000 1.139 55 T CB 0.076 69.003 68.868 0.097 0.000 0.881 55 T HN 0.323 nan 8.240 nan 0.000 0.532 56 L N 8.254 129.597 121.223 0.200 0.000 2.589 56 L HA 0.468 4.808 4.340 -0.000 0.000 0.244 56 L C 0.193 177.193 176.870 0.217 0.000 1.159 56 L CA -0.737 54.190 54.840 0.145 0.000 1.074 56 L CB -0.141 41.906 42.059 -0.020 0.000 1.391 56 L HN 0.786 nan 8.230 nan 0.000 0.423 57 I N 0.503 121.242 120.570 0.282 0.000 2.618 57 I HA 0.516 4.685 4.170 -0.000 0.000 0.284 57 I C 0.855 177.260 176.117 0.481 0.000 1.146 57 I CA -0.054 61.447 61.300 0.334 0.000 1.425 57 I CB 0.692 38.822 38.000 0.218 0.000 1.383 57 I HN 0.499 nan 8.210 nan 0.000 0.562 58 A N 4.806 127.965 122.820 0.565 0.000 2.261 58 A HA 0.412 4.732 4.320 -0.000 0.000 0.275 58 A C 1.446 179.244 177.584 0.356 0.000 1.246 58 A CA 0.831 53.208 52.037 0.567 0.000 0.810 58 A CB -0.239 18.893 19.000 0.220 0.000 1.168 58 A HN 2.140 nan 8.150 nan 0.000 0.506 59 S N -3.324 112.543 115.700 0.279 0.000 2.025 59 S HA -0.294 4.176 4.470 -0.000 0.000 0.231 59 S C 1.548 176.239 174.600 0.151 0.000 1.075 59 S CA 1.805 60.107 58.200 0.170 0.000 1.586 59 S CB -2.232 61.039 63.200 0.118 0.000 2.055 59 S HN 2.450 nan 8.310 nan 0.000 0.569 60 A N 0.805 123.745 122.820 0.200 0.000 2.121 60 A HA 0.517 4.837 4.320 -0.000 0.000 0.218 60 A C 0.671 178.160 177.584 -0.159 0.000 1.154 60 A CA 1.049 53.106 52.037 0.034 0.000 0.679 60 A CB -0.470 18.552 19.000 0.038 0.000 0.795 60 A HN 0.722 nan 8.150 nan 0.000 0.458 61 F N -0.652 119.371 119.950 0.122 0.000 2.458 61 F HA 0.343 4.869 4.527 -0.000 0.000 0.330 61 F C 0.813 176.672 175.800 0.098 0.000 1.082 61 F CA -1.052 57.022 58.000 0.123 0.000 0.995 61 F CB 1.240 40.366 39.000 0.210 0.000 1.170 61 F HN -0.000 nan 8.300 nan 0.000 0.478 62 D N 0.115 120.629 120.400 0.191 0.000 2.224 62 D HA -0.036 4.604 4.640 -0.000 0.000 0.205 62 D C 0.538 176.917 176.300 0.132 0.000 0.965 62 D CA 1.091 55.165 54.000 0.123 0.000 0.852 62 D CB 0.205 41.053 40.800 0.081 0.000 0.947 62 D HN 0.413 nan 8.370 nan 0.000 0.494 63 S N -1.573 114.236 115.700 0.182 0.000 2.607 63 S HA 0.432 4.902 4.470 -0.000 0.000 0.273 63 S C 0.577 175.271 174.600 0.156 0.000 1.148 63 S CA -0.912 57.369 58.200 0.136 0.000 0.833 63 S CB 2.441 65.702 63.200 0.102 0.000 1.130 63 S HN -0.160 nan 8.310 nan 0.000 0.470 64 R N 0.343 120.889 120.500 0.077 0.000 2.127 64 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 64 R C 1.280 177.625 176.300 0.076 0.000 1.134 64 R CA 1.828 57.946 56.100 0.030 0.000 0.975 64 R CB -0.380 29.903 30.300 -0.027 0.000 0.865 64 R HN 0.661 nan 8.270 nan 0.000 0.447 65 E N 0.668 120.920 120.200 0.085 0.000 2.106 65 E HA -0.096 4.253 4.350 -0.000 0.000 0.192 65 E C 1.892 178.563 176.600 0.118 0.000 0.984 65 E CA 1.304 57.756 56.400 0.087 0.000 0.806 65 E CB -0.361 29.380 29.700 0.068 0.000 0.750 65 E HN 0.328 nan 8.360 nan 0.000 0.458 66 A N 0.520 123.437 122.820 0.162 0.000 1.851 66 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 66 A C 2.216 179.927 177.584 0.211 0.000 1.195 66 A CA 1.761 53.940 52.037 0.236 0.000 0.622 66 A CB -1.201 17.995 19.000 0.327 0.000 0.831 66 A HN 0.367 nan 8.150 nan 0.000 0.444 67 Y N 1.258 121.520 120.300 -0.063 0.000 2.114 67 Y HA -0.260 4.289 4.550 -0.000 0.000 0.282 67 Y C 1.850 177.580 175.900 -0.284 0.000 1.165 67 Y CA 2.285 60.046 58.100 -0.564 0.000 1.148 67 Y CB -0.267 37.938 38.460 -0.424 0.000 0.972 67 Y HN 0.396 nan 8.280 nan 0.000 0.504 68 D N -0.701 119.842 120.400 0.238 0.000 2.277 68 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 68 D C 2.240 178.623 176.300 0.138 0.000 0.962 68 D CA 0.562 54.701 54.000 0.232 0.000 0.865 68 D CB -0.260 40.666 40.800 0.209 0.000 0.939 68 D HN 0.376 nan 8.370 nan 0.000 0.510 69 R N 0.947 121.500 120.500 0.089 0.000 2.096 69 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 69 R C 1.853 178.198 176.300 0.075 0.000 1.127 69 R CA 1.165 57.301 56.100 0.061 0.000 0.968 69 R CB 0.198 30.535 30.300 0.062 0.000 0.861 69 R HN -0.009 nan 8.270 nan 0.000 0.440 70 E N 0.583 120.812 120.200 0.048 0.000 2.021 70 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 70 E C 1.887 178.499 176.600 0.020 0.000 0.980 70 E CA 0.778 57.217 56.400 0.064 0.000 0.803 70 E CB -0.459 29.254 29.700 0.021 0.000 0.766 70 E HN 0.185 nan 8.360 nan 0.000 0.449 71 L N 0.795 121.943 121.223 -0.125 0.000 2.051 71 L HA -0.195 4.145 4.340 -0.000 0.000 0.214 71 L C 2.209 179.094 176.870 0.025 0.000 1.076 71 L CA 1.804 56.591 54.840 -0.089 0.000 0.758 71 L CB -0.555 41.493 42.059 -0.019 0.000 0.890 71 L HN 0.326 nan 8.230 nan 0.000 0.433 72 I N -1.517 119.147 120.570 0.156 0.000 2.335 72 I HA -0.338 3.832 4.170 -0.000 0.000 0.251 72 I C 2.452 178.643 176.117 0.123 0.000 1.129 72 I CA 1.462 62.872 61.300 0.185 0.000 1.402 72 I CB -0.414 37.607 38.000 0.034 0.000 1.069 72 I HN 0.468 nan 8.210 nan 0.000 0.424 73 H N 1.179 120.273 119.070 0.040 0.000 2.307 73 H HA -0.117 4.439 4.556 -0.000 0.000 0.303 73 H C 2.049 177.417 175.328 0.067 0.000 1.073 73 H CA 1.833 57.907 56.048 0.043 0.000 1.338 73 H CB 0.013 29.794 29.762 0.031 0.000 1.389 73 H HN 0.280 nan 8.280 nan 0.000 0.503 74 E N -0.043 120.035 120.200 -0.203 0.000 2.150 74 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 74 E C 2.325 179.015 176.600 0.149 0.000 0.985 74 E CA 1.096 57.426 56.400 -0.116 0.000 0.814 74 E CB 0.095 29.827 29.700 0.054 0.000 0.752 74 E HN 0.534 nan 8.360 nan 0.000 0.466 75 I N 1.649 122.247 120.570 0.046 0.000 2.133 75 I HA -0.238 3.931 4.170 -0.000 0.000 0.238 75 I C 1.864 178.082 176.117 0.169 0.000 1.074 75 I CA 1.069 62.392 61.300 0.039 0.000 1.342 75 I CB -0.235 37.602 38.000 -0.272 0.000 1.053 75 I HN 0.007 nan 8.210 nan 0.000 0.404 76 D N 0.572 121.065 120.400 0.154 0.000 2.265 76 D HA -0.203 4.437 4.640 -0.000 0.000 0.208 76 D C 2.163 178.482 176.300 0.032 0.000 0.977 76 D CA 1.197 55.285 54.000 0.147 0.000 0.871 76 D CB -0.142 40.762 40.800 0.174 0.000 0.925 76 D HN 0.354 nan 8.370 nan 0.000 0.485 77 M N -0.413 119.121 119.600 -0.110 0.000 2.108 77 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 77 M C 1.283 177.411 176.300 -0.286 0.000 1.071 77 M CA 1.525 56.656 55.300 -0.283 0.000 1.093 77 M CB -0.298 31.970 32.600 -0.554 0.000 1.345 77 M HN 0.067 nan 8.290 nan 0.000 0.403 78 Y N 0.052 120.369 120.300 0.028 0.000 2.477 78 Y HA 0.345 4.895 4.550 -0.000 0.000 0.303 78 Y C 1.137 177.058 175.900 0.035 0.000 1.202 78 Y CA 0.128 58.251 58.100 0.039 0.000 1.282 78 Y CB -0.966 37.532 38.460 0.062 0.000 1.071 78 Y HN 0.317 nan 8.280 nan 0.000 0.510 79 A N 0.591 123.490 122.820 0.132 0.000 2.511 79 A HA -0.206 4.114 4.320 -0.000 0.000 0.297 79 A C -2.333 175.313 177.584 0.104 0.000 1.476 79 A CA 0.006 52.103 52.037 0.099 0.000 0.757 79 A CB -1.682 17.360 19.000 0.070 0.000 1.072 79 A HN 0.291 nan 8.150 nan 0.000 0.413 80 P HA 0.247 nan 4.420 nan 0.000 0.282 80 P C 0.114 177.460 177.300 0.077 0.000 1.262 80 P CA -0.095 63.048 63.100 0.072 0.000 0.773 80 P CB 0.961 32.670 31.700 0.015 0.000 0.879 81 D N 1.409 121.867 120.400 0.096 0.000 2.213 81 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 81 D C 0.576 176.996 176.300 0.199 0.000 0.961 81 D CA 1.249 55.347 54.000 0.163 0.000 0.853 81 D CB 0.575 41.484 40.800 0.182 0.000 0.967 81 D HN 0.230 nan 8.370 nan 0.000 0.496 82 V N 0.238 120.194 119.914 0.070 0.000 2.789 82 V HA 0.476 4.596 4.120 -0.000 0.000 0.311 82 V C -0.177 175.830 176.094 -0.145 0.000 1.073 82 V CA -1.018 61.228 62.300 -0.090 0.000 0.921 82 V CB 2.561 34.262 31.823 -0.203 0.000 1.009 82 V HN -0.321 nan 8.190 nan 0.000 0.426 83 V N 4.148 123.936 119.914 -0.210 0.000 2.350 83 V HA 0.507 4.627 4.120 -0.000 0.000 0.285 83 V C -0.122 175.860 176.094 -0.186 0.000 1.014 83 V CA -0.500 61.640 62.300 -0.267 0.000 0.831 83 V CB 1.682 33.199 31.823 -0.510 0.000 1.000 83 V HN 0.914 nan 8.190 nan 0.000 0.433 84 V N 6.155 125.965 119.914 -0.172 0.000 2.357 84 V HA 0.617 4.737 4.120 -0.000 0.000 0.284 84 V C -0.369 175.687 176.094 -0.063 0.000 1.018 84 V CA -0.467 61.753 62.300 -0.133 0.000 0.841 84 V CB 1.308 32.946 31.823 -0.309 0.000 0.991 84 V HN 0.667 nan 8.190 nan 0.000 0.437 85 L N 5.848 127.105 121.223 0.057 0.000 2.367 85 L HA 0.711 5.051 4.340 -0.000 0.000 0.275 85 L C 0.672 177.659 176.870 0.195 0.000 1.129 85 L CA 0.175 55.082 54.840 0.111 0.000 0.839 85 L CB 1.336 43.492 42.059 0.161 0.000 1.133 85 L HN 0.924 nan 8.230 nan 0.000 0.453 86 A N 2.672 125.591 122.820 0.164 0.000 3.300 86 A HA 0.578 4.898 4.320 -0.000 0.000 0.300 86 A C 0.476 178.157 177.584 0.162 0.000 1.099 86 A CA 0.213 52.378 52.037 0.214 0.000 0.846 86 A CB 0.465 19.537 19.000 0.119 0.000 1.255 86 A HN 0.951 nan 8.150 nan 0.000 0.519 87 G N -0.528 108.368 108.800 0.160 0.000 2.145 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.176 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.176 87 G C 0.481 175.476 174.900 0.159 0.000 1.013 87 G CA 0.321 45.496 45.100 0.125 0.000 0.689 87 G HN 1.231 nan 8.290 nan 0.000 0.506 88 F N 0.457 120.406 119.950 -0.002 0.000 2.325 88 F HA 0.393 4.920 4.527 -0.000 0.000 0.299 88 F C 1.728 177.504 175.800 -0.040 0.000 1.090 88 F CA 1.330 59.318 58.000 -0.019 0.000 1.392 88 F CB -0.069 38.907 39.000 -0.041 0.000 1.053 88 F HN 0.294 nan 8.300 nan 0.000 0.521 89 M N 0.774 120.214 119.600 -0.267 0.000 2.353 89 M HA -0.251 4.229 4.480 -0.000 0.000 0.202 89 M C -0.136 175.852 176.300 -0.519 0.000 0.434 89 M CA 0.871 55.976 55.300 -0.325 0.000 0.477 89 M CB -1.041 31.465 32.600 -0.156 0.000 1.592 89 M HN 0.355 nan 8.290 nan 0.000 0.895 90 R N -0.270 119.793 120.500 -0.729 0.000 2.584 90 R HA 0.644 4.984 4.340 -0.000 0.000 0.276 90 R C -0.926 175.091 176.300 -0.471 0.000 1.046 90 R CA -0.822 54.872 56.100 -0.676 0.000 0.906 90 R CB 1.258 30.935 30.300 -1.037 0.000 1.215 90 R HN 0.327 nan 8.270 nan 0.000 0.449 91 I N 5.779 126.164 120.570 -0.309 0.000 2.406 91 I HA 0.054 4.224 4.170 -0.000 0.000 0.293 91 I C 0.760 176.766 176.117 -0.185 0.000 1.101 91 I CA -0.033 61.146 61.300 -0.202 0.000 1.334 91 I CB 0.341 38.259 38.000 -0.137 0.000 1.421 91 I HN 0.457 nan 8.210 nan 0.000 0.513 92 L N 5.629 126.759 121.223 -0.156 0.000 2.517 92 L HA -0.057 4.283 4.340 -0.000 0.000 0.294 92 L C 0.812 177.680 176.870 -0.004 0.000 1.264 92 L CA 0.583 55.369 54.840 -0.090 0.000 0.839 92 L CB 0.250 42.315 42.059 0.010 0.000 1.098 92 L HN 0.726 nan 8.230 nan 0.000 0.525 93 S N 0.312 116.058 115.700 0.077 0.000 2.599 93 S HA 0.499 4.969 4.470 -0.000 0.000 0.294 93 S C -2.068 172.620 174.600 0.147 0.000 1.094 93 S CA -1.397 56.859 58.200 0.094 0.000 0.931 93 S CB 1.979 65.226 63.200 0.078 0.000 1.093 93 S HN 0.349 nan 8.310 nan 0.000 0.488 94 P HA -0.202 nan 4.420 nan 0.000 0.217 94 P C 1.607 178.977 177.300 0.115 0.000 1.162 94 P CA 2.532 65.692 63.100 0.099 0.000 0.901 94 P CB -0.328 31.412 31.700 0.066 0.000 0.793 95 A N -1.747 121.140 122.820 0.111 0.000 1.902 95 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 95 A C 2.171 179.840 177.584 0.142 0.000 1.181 95 A CA 1.433 53.527 52.037 0.095 0.000 0.623 95 A CB -1.722 17.316 19.000 0.064 0.000 0.818 95 A HN 0.144 nan 8.150 nan 0.000 0.443 96 F N 0.532 120.534 119.950 0.087 0.000 2.051 96 F HA -0.167 4.360 4.527 -0.000 0.000 0.296 96 F C 2.362 178.287 175.800 0.210 0.000 1.122 96 F CA 2.178 60.282 58.000 0.174 0.000 1.201 96 F CB -0.452 38.670 39.000 0.202 0.000 0.978 96 F HN 0.023 nan 8.300 nan 0.000 0.472 97 V N -0.767 119.416 119.914 0.447 0.000 2.392 97 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 97 V C 2.592 178.773 176.094 0.145 0.000 1.059 97 V CA 2.153 64.638 62.300 0.309 0.000 1.051 97 V CB -0.886 31.102 31.823 0.274 0.000 0.658 97 V HN 0.501 nan 8.190 nan 0.000 0.455 98 S N -1.612 114.150 115.700 0.103 0.000 2.428 98 S HA -0.198 4.272 4.470 -0.000 0.000 0.230 98 S C 1.985 176.572 174.600 -0.023 0.000 1.014 98 S CA 1.316 59.543 58.200 0.045 0.000 0.957 98 S CB -0.330 62.899 63.200 0.048 0.000 0.784 98 S HN 0.801 nan 8.310 nan 0.000 0.499 99 H N -0.173 118.749 119.070 -0.247 0.000 2.363 99 H HA 0.091 4.647 4.556 -0.000 0.000 0.301 99 H C 0.444 175.410 175.328 -0.604 0.000 1.074 99 H CA 1.597 57.340 56.048 -0.508 0.000 1.354 99 H CB -0.184 29.076 29.762 -0.837 0.000 1.397 99 H HN 0.481 nan 8.280 nan 0.000 0.516 100 Y N 0.087 120.218 120.300 -0.280 0.000 2.583 100 Y HA 0.461 5.011 4.550 -0.000 0.000 0.294 100 Y C 0.769 176.601 175.900 -0.112 0.000 1.170 100 Y CA -0.110 57.824 58.100 -0.277 0.000 1.265 100 Y CB -0.711 37.517 38.460 -0.388 0.000 1.119 100 Y HN 0.192 nan 8.280 nan 0.000 0.522 101 A N 0.523 123.352 122.820 0.014 0.000 2.537 101 A HA 0.392 4.712 4.320 -0.000 0.000 0.260 101 A C 1.611 179.228 177.584 0.055 0.000 1.082 101 A CA 1.070 53.138 52.037 0.051 0.000 0.765 101 A CB -0.888 18.126 19.000 0.023 0.000 1.019 101 A HN 1.003 nan 8.150 nan 0.000 0.507 102 G N 2.548 111.395 108.800 0.079 0.000 2.175 102 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 102 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 102 G C 0.751 175.791 174.900 0.233 0.000 0.982 102 G CA 0.602 45.720 45.100 0.029 0.000 0.641 102 G HN 0.887 nan 8.290 nan 0.000 0.527 103 R N -1.145 119.474 120.500 0.198 0.000 2.556 103 R HA 0.384 4.724 4.340 -0.000 0.000 0.276 103 R C 0.794 177.092 176.300 -0.005 0.000 0.931 103 R CA -0.447 55.714 56.100 0.102 0.000 1.061 103 R CB 0.743 31.121 30.300 0.129 0.000 1.432 103 R HN 0.347 nan 8.270 nan 0.000 0.547 104 L N 2.871 124.153 121.223 0.098 0.000 2.331 104 L HA 0.400 4.739 4.340 -0.000 0.000 0.278 104 L C -0.748 176.170 176.870 0.080 0.000 1.106 104 L CA -0.059 54.827 54.840 0.076 0.000 0.824 104 L CB 0.724 42.881 42.059 0.162 0.000 1.142 104 L HN 0.021 nan 8.230 nan 0.000 0.443 105 L N 4.965 126.170 121.223 -0.030 0.000 2.371 105 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 105 L C -0.591 176.245 176.870 -0.058 0.000 1.006 105 L CA -0.722 54.054 54.840 -0.107 0.000 0.818 105 L CB 2.270 44.254 42.059 -0.124 0.000 1.354 105 L HN 0.605 nan 8.230 nan 0.000 0.415 106 N N 1.026 119.575 118.700 -0.251 0.000 2.525 106 N HA 0.600 5.339 4.740 -0.000 0.000 0.270 106 N C -2.003 173.274 175.510 -0.389 0.000 1.321 106 N CA -0.523 52.379 53.050 -0.246 0.000 0.797 106 N CB 3.264 41.530 38.487 -0.368 0.000 1.529 106 N HN 0.615 nan 8.380 nan 0.000 0.491 107 I N 1.605 122.003 120.570 -0.287 0.000 2.498 107 I HA 0.345 4.514 4.170 -0.000 0.000 0.290 107 I C -1.455 174.657 176.117 -0.008 0.000 1.032 107 I CA -0.546 60.571 61.300 -0.305 0.000 1.073 107 I CB 1.496 39.139 38.000 -0.596 0.000 1.251 107 I HN 0.613 nan 8.210 nan 0.000 0.426 108 H N 7.527 126.586 119.070 -0.018 0.000 2.690 108 H HA 0.614 5.170 4.556 -0.000 0.000 0.368 108 H C -2.758 172.561 175.328 -0.016 0.000 1.150 108 H CA -2.109 53.951 56.048 0.020 0.000 1.174 108 H CB 2.534 32.340 29.762 0.074 0.000 1.684 108 H HN 0.278 nan 8.280 nan 0.000 0.538 134 T N 0.008 114.542 114.554 -0.033 0.000 0.907 134 T HA 0.358 4.708 4.350 -0.000 0.000 0.740 134 T C -0.532 174.146 174.700 -0.037 0.000 0.983 134 T CA 0.936 63.018 62.100 -0.030 0.000 3.906 134 T CB -1.308 67.538 68.868 -0.037 0.000 2.218 134 T HN 1.912 nan 8.240 nan 0.000 0.403 135 S N 2.347 118.030 115.700 -0.028 0.000 2.570 135 S HA 0.850 5.320 4.470 -0.000 0.000 0.270 135 S C -1.063 173.521 174.600 -0.028 0.000 1.149 135 S CA -0.912 57.275 58.200 -0.022 0.000 0.837 135 S CB 2.339 65.538 63.200 -0.003 0.000 1.124 135 S HN 0.790 nan 8.310 nan 0.000 0.465 136 V N 4.015 123.904 119.914 -0.041 0.000 2.444 136 V HA 0.623 4.743 4.120 -0.000 0.000 0.294 136 V C -0.575 175.523 176.094 0.006 0.000 1.022 136 V CA -0.396 61.827 62.300 -0.130 0.000 0.850 136 V CB 1.150 32.840 31.823 -0.221 0.000 0.992 136 V HN 1.103 nan 8.190 nan 0.000 0.426 137 H N 2.830 121.843 119.070 -0.096 0.000 2.894 137 H HA 0.555 5.111 4.556 -0.000 0.000 0.368 137 H C -1.525 173.778 175.328 -0.041 0.000 1.181 137 H CA -1.201 54.832 56.048 -0.026 0.000 1.146 137 H CB 1.489 31.287 29.762 0.059 0.000 1.839 137 H HN 0.335 nan 8.280 nan 0.000 0.557 138 F N 1.099 121.157 119.950 0.180 0.000 2.467 138 F HA 0.171 4.698 4.527 -0.000 0.000 0.362 138 F C 0.534 176.454 175.800 0.201 0.000 1.090 138 F CA -0.286 57.788 58.000 0.123 0.000 1.202 138 F CB 1.029 40.127 39.000 0.163 0.000 1.113 138 F HN 0.223 nan 8.300 nan 0.000 0.541 139 V N 3.825 123.913 119.914 0.290 0.000 2.488 139 V HA 0.421 4.541 4.120 -0.000 0.000 0.277 139 V C 0.243 176.503 176.094 0.277 0.000 1.046 139 V CA -0.135 62.347 62.300 0.303 0.000 0.986 139 V CB 0.746 32.703 31.823 0.223 0.000 0.989 139 V HN 0.935 nan 8.190 nan 0.000 0.475 140 T N 0.041 114.745 114.554 0.250 0.000 2.778 140 T HA 0.365 4.715 4.350 -0.000 0.000 0.293 140 T C 0.391 175.177 174.700 0.144 0.000 1.144 140 T CA -0.179 62.027 62.100 0.178 0.000 1.010 140 T CB 1.841 70.797 68.868 0.148 0.000 1.325 140 T HN 0.544 nan 8.240 nan 0.000 0.515 141 D N -0.983 119.483 120.400 0.110 0.000 2.347 141 D HA 0.088 4.727 4.640 -0.000 0.000 0.213 141 D C 0.415 176.757 176.300 0.070 0.000 0.985 141 D CA 0.157 54.210 54.000 0.087 0.000 0.879 141 D CB -0.373 40.471 40.800 0.073 0.000 0.919 141 D HN 0.519 nan 8.370 nan 0.000 0.526 142 E N 0.128 120.372 120.200 0.072 0.000 2.442 142 E HA -0.006 4.344 4.350 -0.000 0.000 0.262 142 E C 0.999 177.629 176.600 0.050 0.000 1.004 142 E CA -0.278 56.156 56.400 0.056 0.000 0.928 142 E CB 0.550 30.286 29.700 0.059 0.000 0.937 142 E HN -0.036 nan 8.360 nan 0.000 0.446 143 L N 3.799 125.043 121.223 0.035 0.000 2.189 143 L HA -0.215 4.125 4.340 -0.000 0.000 0.214 143 L C 1.279 178.159 176.870 0.017 0.000 1.097 143 L CA 1.999 56.854 54.840 0.025 0.000 0.764 143 L CB -0.664 41.406 42.059 0.018 0.000 0.900 143 L HN 0.722 nan 8.230 nan 0.000 0.436 144 D N -2.737 117.671 120.400 0.014 0.000 2.347 144 D HA 0.000 4.640 4.640 -0.000 0.000 0.215 144 D C 1.641 177.927 176.300 -0.024 0.000 0.976 144 D CA 0.902 54.897 54.000 -0.007 0.000 0.884 144 D CB 0.193 40.989 40.800 -0.008 0.000 0.915 144 D HN 0.400 nan 8.370 nan 0.000 0.526 145 G N 0.559 109.368 108.800 0.016 0.000 2.234 145 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.235 145 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.235 145 G C 0.704 175.675 174.900 0.118 0.000 0.997 145 G CA 0.129 45.248 45.100 0.031 0.000 0.623 145 G HN 1.263 nan 8.290 nan 0.000 0.514 146 G N -1.026 107.835 108.800 0.102 0.000 2.539 146 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 146 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 146 G C -2.741 172.274 174.900 0.192 0.000 1.258 146 G CA -0.085 45.130 45.100 0.191 0.000 0.846 146 G HN 0.762 nan 8.290 nan 0.000 0.647 147 P HA 0.298 nan 4.420 nan 0.000 0.258 147 P C 0.497 177.951 177.300 0.256 0.000 1.187 147 P CA -0.265 62.964 63.100 0.214 0.000 0.767 147 P CB 0.799 32.642 31.700 0.239 0.000 0.770 148 V N 5.681 125.689 119.914 0.156 0.000 2.637 148 V HA 0.025 4.145 4.120 -0.000 0.000 0.296 148 V C 1.713 177.902 176.094 0.159 0.000 1.046 148 V CA 0.622 63.014 62.300 0.154 0.000 1.066 148 V CB 0.594 32.461 31.823 0.074 0.000 0.968 148 V HN 0.509 nan 8.190 nan 0.000 0.483 149 I N 3.955 124.616 120.570 0.152 0.000 2.810 149 I HA 0.293 4.463 4.170 -0.000 0.000 0.262 149 I C 0.320 176.559 176.117 0.204 0.000 1.131 149 I CA 0.828 62.231 61.300 0.172 0.000 1.453 149 I CB 0.343 38.412 38.000 0.115 0.000 1.161 149 I HN 0.389 nan 8.210 nan 0.000 0.444 150 L N 0.607 121.925 121.223 0.157 0.000 2.565 150 L HA 0.420 4.760 4.340 -0.000 0.000 0.261 150 L C -1.361 175.551 176.870 0.071 0.000 0.932 150 L CA -0.370 54.573 54.840 0.171 0.000 0.878 150 L CB 2.194 44.405 42.059 0.252 0.000 1.333 150 L HN -0.002 nan 8.230 nan 0.000 0.409 151 Q N 2.773 122.596 119.800 0.039 0.000 2.348 151 Q HA 0.897 5.237 4.340 -0.000 0.000 0.271 151 Q C -1.346 174.625 176.000 -0.049 0.000 1.067 151 Q CA -0.404 55.385 55.803 -0.024 0.000 0.839 151 Q CB 2.399 31.105 28.738 -0.055 0.000 1.354 151 Q HN 0.734 nan 8.270 nan 0.000 0.447 152 A N 2.692 125.482 122.820 -0.051 0.000 2.547 152 A HA 0.478 4.798 4.320 -0.000 0.000 0.279 152 A C -1.628 175.926 177.584 -0.049 0.000 1.088 152 A CA -1.027 50.979 52.037 -0.052 0.000 0.796 152 A CB 0.499 19.480 19.000 -0.032 0.000 1.308 152 A HN 0.606 nan 8.150 nan 0.000 0.415 153 K N 0.848 121.215 120.400 -0.055 0.000 2.322 153 K HA 0.525 4.845 4.320 -0.000 0.000 0.283 153 K C -0.092 176.493 176.600 -0.025 0.000 1.042 153 K CA -0.315 55.947 56.287 -0.042 0.000 0.958 153 K CB 0.826 33.298 32.500 -0.046 0.000 0.984 153 K HN 1.032 nan 8.250 nan 0.000 0.473 154 V N -0.215 119.688 119.914 -0.018 0.000 2.513 154 V HA 0.561 4.681 4.120 -0.000 0.000 0.299 154 V C -2.261 173.844 176.094 0.018 0.000 1.035 154 V CA -2.469 59.829 62.300 -0.003 0.000 0.889 154 V CB 0.811 32.628 31.823 -0.010 0.000 0.988 154 V HN 0.704 nan 8.190 nan 0.000 0.440 155 P HA 0.126 nan 4.420 nan 0.000 0.265 155 P C 0.681 178.023 177.300 0.070 0.000 1.187 155 P CA -0.065 63.094 63.100 0.099 0.000 0.766 155 P CB 0.735 32.542 31.700 0.179 0.000 0.820 156 V N 1.553 121.488 119.914 0.035 0.000 3.646 156 V HA 0.023 4.142 4.120 -0.000 0.000 0.277 156 V C 0.734 176.803 176.094 -0.041 0.000 1.274 156 V CA 0.098 62.384 62.300 -0.023 0.000 1.164 156 V CB -1.468 30.308 31.823 -0.078 0.000 0.926 156 V HN 0.447 nan 8.190 nan 0.000 0.442 157 F N 2.043 121.984 119.950 -0.015 0.000 2.506 157 F HA 0.388 4.915 4.527 -0.000 0.000 0.353 157 F C 1.703 177.496 175.800 -0.012 0.000 1.194 157 F CA 0.089 58.081 58.000 -0.013 0.000 1.048 157 F CB -0.071 38.922 39.000 -0.012 0.000 1.160 157 F HN 0.200 nan 8.300 nan 0.000 0.598 158 A N 3.534 126.435 122.820 0.135 0.000 2.324 158 A HA -0.364 3.956 4.320 -0.000 0.000 0.289 158 A C 2.158 179.795 177.584 0.089 0.000 3.354 158 A CA 2.047 54.143 52.037 0.100 0.000 0.873 158 A CB -1.875 17.207 19.000 0.137 0.000 0.842 158 A HN 1.011 nan 8.150 nan 0.000 0.605 159 G N -0.763 108.099 108.800 0.104 0.000 3.375 159 G HA2 0.332 4.291 3.960 -0.000 0.000 0.247 159 G HA3 0.332 4.291 3.960 -0.000 0.000 0.247 159 G C -0.073 174.850 174.900 0.038 0.000 1.343 159 G CA 0.389 45.524 45.100 0.058 0.000 1.368 159 G HN 0.534 nan 8.290 nan 0.000 0.549 160 D N 1.645 122.065 120.400 0.034 0.000 2.545 160 D HA 0.048 4.688 4.640 -0.000 0.000 0.227 160 D C 0.599 176.905 176.300 0.010 0.000 1.150 160 D CA 0.267 54.278 54.000 0.019 0.000 1.046 160 D CB 0.363 41.170 40.800 0.012 0.000 1.098 160 D HN 0.249 nan 8.370 nan 0.000 0.502 161 S N 1.790 117.495 115.700 0.009 0.000 3.829 161 S HA 0.010 4.480 4.470 -0.000 0.000 0.250 161 S C 0.527 175.128 174.600 0.001 0.000 1.263 161 S CA -0.721 57.482 58.200 0.005 0.000 0.955 161 S CB 0.253 63.456 63.200 0.004 0.000 1.611 161 S HN 0.152 nan 8.310 nan 0.000 0.483 162 E N 2.157 122.356 120.200 -0.000 0.000 2.734 162 E HA -0.038 4.312 4.350 -0.000 0.000 0.235 162 E C 0.323 176.921 176.600 -0.005 0.000 1.107 162 E CA 0.673 57.071 56.400 -0.003 0.000 0.951 162 E CB 0.051 29.748 29.700 -0.004 0.000 0.955 162 E HN 0.899 nan 8.360 nan 0.000 0.515 163 D N 1.049 121.446 120.400 -0.005 0.000 1.068 163 D HA -0.125 4.515 4.640 -0.000 0.000 0.853 163 D C 0.871 177.167 176.300 -0.008 0.000 0.459 163 D CA -0.073 53.923 54.000 -0.007 0.000 1.343 163 D CB -0.406 40.390 40.800 -0.007 0.000 1.269 163 D HN 0.171 nan 8.370 nan 0.000 0.405 164 D N 1.258 121.654 120.400 -0.006 0.000 2.248 164 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 164 D C 2.110 178.405 176.300 -0.008 0.000 1.013 164 D CA 2.042 56.039 54.000 -0.006 0.000 0.883 164 D CB -0.369 40.432 40.800 0.001 0.000 0.915 164 D HN 0.653 nan 8.370 nan 0.000 0.448 165 I N -0.641 119.925 120.570 -0.007 0.000 2.103 165 I HA -0.387 3.783 4.170 -0.000 0.000 0.241 165 I C 2.361 178.470 176.117 -0.013 0.000 1.036 165 I CA 2.438 63.732 61.300 -0.009 0.000 1.300 165 I CB -1.566 36.429 38.000 -0.009 0.000 1.010 165 I HN 0.078 nan 8.210 nan 0.000 0.406 166 T N -0.696 113.849 114.554 -0.014 0.000 2.901 166 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 166 T C 2.169 176.850 174.700 -0.031 0.000 1.035 166 T CA 0.640 62.729 62.100 -0.018 0.000 1.142 166 T CB -0.676 68.185 68.868 -0.011 0.000 0.869 166 T HN 0.437 nan 8.240 nan 0.000 0.442 167 A N 1.770 124.573 122.820 -0.028 0.000 2.042 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.222 167 A C 2.467 180.018 177.584 -0.054 0.000 1.167 167 A CA 1.857 53.872 52.037 -0.037 0.000 0.649 167 A CB -0.814 18.172 19.000 -0.023 0.000 0.809 167 A HN 0.516 nan 8.150 nan 0.000 0.457 168 R N -0.564 119.911 120.500 -0.042 0.000 2.161 168 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 168 R C 2.093 178.356 176.300 -0.060 0.000 1.055 168 R CA 1.171 57.244 56.100 -0.044 0.000 0.996 168 R CB -0.201 30.086 30.300 -0.022 0.000 0.901 168 R HN 0.554 nan 8.270 nan 0.000 0.456 169 V N -1.128 118.750 119.914 -0.059 0.000 2.453 169 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 169 V C 2.000 178.024 176.094 -0.117 0.000 1.048 169 V CA 1.163 63.424 62.300 -0.065 0.000 1.049 169 V CB -0.373 31.425 31.823 -0.042 0.000 0.672 169 V HN 0.186 nan 8.190 nan 0.000 0.457 170 Q N 0.977 120.685 119.800 -0.154 0.000 2.045 170 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 170 Q C 2.451 178.123 176.000 -0.548 0.000 0.991 170 Q CA 2.808 58.420 55.803 -0.319 0.000 0.851 170 Q CB -1.113 27.483 28.738 -0.237 0.000 0.911 170 Q HN 0.751 nan 8.270 nan 0.000 0.418 171 T N 1.307 115.673 114.554 -0.313 0.000 2.737 171 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 171 T C 1.808 176.425 174.700 -0.139 0.000 1.040 171 T CA 1.577 63.551 62.100 -0.210 0.000 1.142 171 T CB -0.067 68.745 68.868 -0.093 0.000 0.861 171 T HN 0.173 nan 8.240 nan 0.000 0.456 172 Q N 0.743 120.475 119.800 -0.114 0.000 2.123 172 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 172 Q C 2.336 178.313 176.000 -0.039 0.000 0.966 172 Q CA 1.095 56.863 55.803 -0.057 0.000 0.845 172 Q CB -0.209 28.500 28.738 -0.048 0.000 0.907 172 Q HN 0.612 nan 8.270 nan 0.000 0.439 173 E N -0.370 119.784 120.200 -0.077 0.000 2.058 173 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 173 E C 1.614 178.345 176.600 0.218 0.000 0.997 173 E CA 1.284 57.699 56.400 0.026 0.000 0.801 173 E CB -0.249 29.473 29.700 0.036 0.000 0.746 173 E HN 0.525 nan 8.360 nan 0.000 0.450 174 H N -0.289 118.804 119.070 0.038 0.000 2.545 174 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 174 H C 1.616 176.955 175.328 0.019 0.000 1.020 174 H CA 0.920 56.990 56.048 0.037 0.000 1.243 174 H CB -0.229 29.547 29.762 0.023 0.000 1.377 174 H HN 0.227 nan 8.280 nan 0.000 0.581 175 A N 0.534 123.430 122.820 0.127 0.000 1.942 175 A HA 0.101 4.420 4.320 -0.000 0.000 0.209 175 A C 2.276 179.870 177.584 0.016 0.000 1.214 175 A CA 0.674 52.742 52.037 0.052 0.000 0.686 175 A CB -0.253 18.763 19.000 0.026 0.000 0.871 175 A HN 0.377 nan 8.150 nan 0.000 0.460 176 I N -4.951 115.632 120.570 0.023 0.000 2.703 176 I HA 0.040 4.210 4.170 -0.000 0.000 0.259 176 I C 2.332 178.458 176.117 0.015 0.000 1.151 176 I CA 0.882 62.172 61.300 -0.017 0.000 1.470 176 I CB -0.438 37.553 38.000 -0.016 0.000 1.112 176 I HN 0.155 nan 8.210 nan 0.000 0.437 177 Y N 2.676 122.945 120.300 -0.050 0.000 2.145 177 Y HA 0.004 4.554 4.550 -0.000 0.000 0.286 177 Y C -0.288 175.551 175.900 -0.102 0.000 1.145 177 Y CA 0.933 58.994 58.100 -0.065 0.000 1.148 177 Y CB -1.946 36.499 38.460 -0.025 0.000 0.981 177 Y HN 0.168 nan 8.280 nan 0.000 0.507 178 P HA -0.216 nan 4.420 nan 0.000 0.216 178 P C 2.253 179.472 177.300 -0.135 0.000 1.150 178 P CA 1.507 64.569 63.100 -0.063 0.000 0.843 178 P CB -0.153 31.516 31.700 -0.051 0.000 0.787 179 L N -0.041 121.056 121.223 -0.210 0.000 2.027 179 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 179 L C 2.176 178.585 176.870 -0.769 0.000 1.074 179 L CA 1.996 56.543 54.840 -0.488 0.000 0.745 179 L CB -0.989 40.783 42.059 -0.479 0.000 0.898 179 L HN -0.059 nan 8.230 nan 0.000 0.433 180 V N -0.321 119.321 119.914 -0.454 0.000 2.379 180 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 180 V C 2.465 178.593 176.094 0.057 0.000 1.044 180 V CA 1.557 63.767 62.300 -0.150 0.000 1.036 180 V CB -0.332 31.555 31.823 0.107 0.000 0.664 180 V HN 0.392 nan 8.190 nan 0.000 0.453 181 I N 0.907 121.491 120.570 0.022 0.000 2.208 181 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 181 I C 2.884 179.066 176.117 0.109 0.000 1.097 181 I CA 2.041 63.368 61.300 0.044 0.000 1.363 181 I CB -0.579 37.367 38.000 -0.091 0.000 1.051 181 I HN 0.458 nan 8.210 nan 0.000 0.413 182 S N -0.030 115.671 115.700 0.002 0.000 2.382 182 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 182 S C 1.850 176.548 174.600 0.163 0.000 1.027 182 S CA 1.177 59.393 58.200 0.027 0.000 0.991 182 S CB -0.262 62.893 63.200 -0.075 0.000 0.823 182 S HN 0.447 nan 8.310 nan 0.000 0.469 183 W N 0.650 122.029 121.300 0.132 0.000 2.402 183 W HA 0.036 4.696 4.660 -0.000 0.000 0.286 183 W C 2.040 178.647 176.519 0.147 0.000 1.221 183 W CA -0.105 57.317 57.345 0.128 0.000 1.257 183 W CB -1.518 28.025 29.460 0.139 0.000 1.120 183 W HN 0.392 nan 8.180 nan 0.000 0.551 184 F N 1.229 121.358 119.950 0.298 0.000 2.075 184 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 184 F C 2.461 178.358 175.800 0.161 0.000 1.113 184 F CA 2.668 60.805 58.000 0.228 0.000 1.218 184 F CB -0.851 38.258 39.000 0.182 0.000 0.984 184 F HN -0.170 nan 8.300 nan 0.000 0.472 185 A N 0.021 123.001 122.820 0.266 0.000 1.892 185 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 185 A C 1.754 179.370 177.584 0.054 0.000 1.188 185 A CA 2.156 54.275 52.037 0.137 0.000 0.631 185 A CB -1.175 17.905 19.000 0.133 0.000 0.822 185 A HN 0.459 nan 8.150 nan 0.000 0.447 186 D N -0.967 119.486 120.400 0.088 0.000 2.392 186 D HA 0.238 4.878 4.640 -0.000 0.000 0.228 186 D C 1.312 177.626 176.300 0.022 0.000 1.003 186 D CA 1.227 55.268 54.000 0.068 0.000 0.917 186 D CB -0.419 40.452 40.800 0.119 0.000 0.890 186 D HN 0.718 nan 8.370 nan 0.000 0.532 187 G N 1.301 110.079 108.800 -0.035 0.000 2.160 187 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.244 187 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.244 187 G C 0.806 175.670 174.900 -0.060 0.000 1.022 187 G CA 0.333 45.369 45.100 -0.107 0.000 0.741 187 G HN 0.534 nan 8.290 nan 0.000 0.508 188 R N -1.371 119.134 120.500 0.009 0.000 2.543 188 R HA 0.596 4.936 4.340 -0.000 0.000 0.323 188 R C 0.190 176.525 176.300 0.059 0.000 1.002 188 R CA -0.432 55.681 56.100 0.022 0.000 1.106 188 R CB 0.550 30.861 30.300 0.019 0.000 1.280 188 R HN 0.528 nan 8.270 nan 0.000 0.549 189 L N 1.548 122.853 121.223 0.136 0.000 2.415 189 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 189 L C -1.289 175.768 176.870 0.311 0.000 0.984 189 L CA -0.694 54.331 54.840 0.309 0.000 0.853 189 L CB 1.662 44.035 42.059 0.522 0.000 1.215 189 L HN 0.009 nan 8.230 nan 0.000 0.419 190 K N 4.376 124.940 120.400 0.275 0.000 2.208 190 K HA 0.536 4.856 4.320 -0.000 0.000 0.247 190 K C -0.995 175.703 176.600 0.163 0.000 0.953 190 K CA -0.858 55.537 56.287 0.179 0.000 0.837 190 K CB 2.498 35.009 32.500 0.019 0.000 1.131 190 K HN 0.599 nan 8.250 nan 0.000 0.431 191 M N 3.344 122.858 119.600 -0.142 0.000 2.066 191 M HA 0.147 4.626 4.480 -0.000 0.000 0.340 191 M C -1.438 174.860 176.300 -0.003 0.000 1.053 191 M CA -0.486 54.637 55.300 -0.295 0.000 0.983 191 M CB 0.491 32.524 32.600 -0.946 0.000 1.520 191 M HN 0.606 nan 8.290 nan 0.000 0.428 192 H N 4.909 124.010 119.070 0.053 0.000 2.658 192 H HA 0.307 4.862 4.556 -0.000 0.000 0.337 192 H C -0.782 174.635 175.328 0.149 0.000 1.009 192 H CA 0.000 56.008 56.048 -0.067 0.000 1.231 192 H CB 0.922 30.393 29.762 -0.486 0.000 1.508 192 H HN 0.781 nan 8.280 nan 0.000 0.517 193 E N 3.714 123.966 120.200 0.088 0.000 2.230 193 E HA -0.311 4.038 4.350 -0.000 0.000 0.206 193 E C -0.227 176.399 176.600 0.042 0.000 1.309 193 E CA 0.838 57.251 56.400 0.021 0.000 0.697 193 E CB -1.527 28.113 29.700 -0.099 0.000 1.146 193 E HN 0.976 nan 8.360 nan 0.000 0.363 194 N N -1.548 117.185 118.700 0.054 0.000 2.701 194 N HA -0.277 4.463 4.740 -0.000 0.000 0.252 194 N C -0.805 174.743 175.510 0.064 0.000 1.002 194 N CA 1.231 54.316 53.050 0.058 0.000 0.758 194 N CB -0.255 38.263 38.487 0.052 0.000 0.937 194 N HN 0.532 nan 8.380 nan 0.000 0.538 195 A N -0.552 122.329 122.820 0.102 0.000 2.393 195 A HA 0.836 5.156 4.320 -0.000 0.000 0.306 195 A C 0.006 177.663 177.584 0.122 0.000 1.050 195 A CA -0.081 51.980 52.037 0.040 0.000 0.724 195 A CB 1.493 20.463 19.000 -0.049 0.000 1.248 195 A HN 0.459 nan 8.150 nan 0.000 0.424 196 A N 0.979 123.855 122.820 0.093 0.000 2.388 196 A HA 0.555 4.875 4.320 -0.000 0.000 0.257 196 A C -1.008 176.641 177.584 0.109 0.000 1.095 196 A CA 0.043 52.241 52.037 0.269 0.000 0.791 196 A CB -0.145 19.075 19.000 0.365 0.000 1.029 196 A HN 0.870 nan 8.150 nan 0.000 0.489 197 W N 2.721 124.109 121.300 0.146 0.000 2.492 197 W HA 0.450 5.110 4.660 -0.000 0.000 0.287 197 W C -0.612 175.935 176.519 0.046 0.000 1.008 197 W CA -0.411 56.982 57.345 0.080 0.000 1.557 197 W CB 0.972 30.480 29.460 0.080 0.000 1.419 197 W HN 0.544 nan 8.180 nan 0.000 0.408 198 L N 4.527 125.825 121.223 0.125 0.000 2.380 198 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 198 L C 1.004 177.841 176.870 -0.055 0.000 1.138 198 L CA 0.407 55.213 54.840 -0.057 0.000 0.832 198 L CB 0.440 42.323 42.059 -0.293 0.000 1.124 198 L HN 0.332 nan 8.230 nan 0.000 0.454 199 D N 4.992 125.339 120.400 -0.090 0.000 2.781 199 D HA -0.254 4.386 4.640 -0.000 0.000 0.221 199 D C 1.079 177.385 176.300 0.011 0.000 1.224 199 D CA 1.182 55.150 54.000 -0.053 0.000 0.625 199 D CB -0.742 39.998 40.800 -0.101 0.000 0.987 199 D HN 1.115 nan 8.370 nan 0.000 0.402 200 G N -0.617 108.229 108.800 0.077 0.000 2.313 200 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.215 200 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.215 200 G C 0.288 175.359 174.900 0.284 0.000 1.023 200 G CA 0.213 45.384 45.100 0.118 0.000 0.626 200 G HN 0.433 nan 8.290 nan 0.000 0.503 201 Q N -0.310 119.647 119.800 0.262 0.000 2.397 201 Q HA 0.699 5.039 4.340 -0.000 0.000 0.275 201 Q C 0.149 176.157 176.000 0.014 0.000 1.090 201 Q CA -0.811 55.175 55.803 0.304 0.000 0.809 201 Q CB 1.395 30.208 28.738 0.126 0.000 1.362 201 Q HN 0.410 nan 8.270 nan 0.000 0.431 202 R N 2.076 122.267 120.500 -0.516 0.000 2.560 202 R HA -0.139 4.201 4.340 -0.000 0.000 0.296 202 R C 0.361 176.370 176.300 -0.486 0.000 0.873 202 R CA 0.389 55.842 56.100 -1.078 0.000 1.140 202 R CB 0.109 29.691 30.300 -1.196 0.000 0.875 202 R HN 0.732 nan 8.270 nan 0.000 0.419 203 L N 5.627 126.637 121.223 -0.356 0.000 2.291 203 L HA 0.009 4.348 4.340 -0.000 0.000 0.214 203 L C -1.208 175.597 176.870 -0.109 0.000 1.120 203 L CA -0.084 54.660 54.840 -0.159 0.000 0.799 203 L CB -0.921 41.112 42.059 -0.042 0.000 0.925 203 L HN 0.728 nan 8.230 nan 0.000 0.446 204 P HA -0.196 nan 4.420 nan 0.000 0.298 204 P C -2.120 175.173 177.300 -0.011 0.000 1.956 204 P CA 0.103 63.160 63.100 -0.073 0.000 1.745 204 P CB -0.328 31.329 31.700 -0.073 0.000 0.260 205 P HA -0.225 nan 4.420 nan 0.000 0.220 205 P C 0.987 178.300 177.300 0.022 0.000 1.142 205 P CA 1.844 64.946 63.100 0.004 0.000 0.801 205 P CB 0.021 31.717 31.700 -0.006 0.000 0.764 206 Q N -2.961 116.864 119.800 0.043 0.000 2.211 206 Q HA 0.286 4.625 4.340 -0.000 0.000 0.242 206 Q C 1.074 177.139 176.000 0.109 0.000 0.825 206 Q CA 0.292 56.125 55.803 0.050 0.000 0.951 206 Q CB -0.755 27.995 28.738 0.020 0.000 1.130 206 Q HN -0.023 nan 8.270 nan 0.000 0.496 207 G N 1.017 109.914 108.800 0.161 0.000 3.476 207 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.699 207 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.699 207 G C -0.258 174.919 174.900 0.462 0.000 1.341 207 G CA 0.705 45.950 45.100 0.242 0.000 1.161 207 G HN 0.716 nan 8.290 nan 0.000 0.511 208 Y N -4.047 116.281 120.300 0.046 0.000 2.738 208 Y HA 0.701 5.251 4.550 -0.000 0.000 0.322 208 Y C 1.069 176.993 175.900 0.040 0.000 1.570 208 Y CA 0.129 58.289 58.100 0.100 0.000 1.091 208 Y CB -0.685 37.837 38.460 0.104 0.000 3.334 208 Y HN 1.582 nan 8.280 nan 0.000 0.320 209 A N 1.308 124.195 122.820 0.111 0.000 3.335 209 A HA 0.330 4.650 4.320 -0.000 0.000 0.166 209 A C 1.514 179.012 177.584 -0.143 0.000 0.723 209 A CA 1.204 53.238 52.037 -0.006 0.000 1.243 209 A CB -1.564 17.526 19.000 0.150 0.000 0.875 209 A HN 1.681 nan 8.150 nan 0.000 0.508 210 A N -0.785 121.983 122.820 -0.087 0.000 3.029 210 A HA 0.272 4.592 4.320 -0.000 0.000 0.256 210 A C 0.745 178.275 177.584 -0.090 0.000 1.913 210 A CA 0.984 52.974 52.037 -0.078 0.000 1.493 210 A CB -1.454 17.531 19.000 -0.025 0.000 0.918 210 A HN 0.626 nan 8.150 nan 0.000 0.616 211 D N -0.199 120.125 120.400 -0.126 0.000 4.492 211 D HA -0.305 4.335 4.640 -0.000 0.000 0.193 211 D C 0.676 176.924 176.300 -0.088 0.000 1.881 211 D CA 2.344 56.273 54.000 -0.119 0.000 1.050 211 D CB -0.049 40.688 40.800 -0.104 0.000 0.773 211 D HN 0.973 nan 8.370 nan 0.000 0.945 212 E N 0.000 120.158 120.200 -0.069 0.000 2.725 212 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 212 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 212 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440