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 1cdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.640 176.600 0.066 0.000 0.988 1 K CA 0.000 56.320 56.287 0.055 0.000 0.838 1 K CB 0.000 32.526 32.500 0.044 0.000 1.064 2 K N 2.402 122.853 120.400 0.086 0.000 2.316 2 K HA 0.562 4.883 4.320 0.000 0.000 0.251 2 K C -1.022 175.636 176.600 0.096 0.000 0.934 2 K CA -0.751 55.590 56.287 0.089 0.000 0.802 2 K CB 2.165 34.728 32.500 0.106 0.000 1.171 2 K HN 0.285 nan 8.250 nan 0.000 0.426 3 V N 3.754 123.719 119.914 0.085 0.000 2.409 3 V HA 0.379 4.499 4.120 0.000 0.000 0.291 3 V C -0.577 175.568 176.094 0.084 0.000 1.020 3 V CA -0.847 61.506 62.300 0.088 0.000 0.848 3 V CB 1.793 33.666 31.823 0.083 0.000 0.990 3 V HN 0.454 nan 8.190 nan 0.000 0.430 4 V N 6.209 126.173 119.914 0.084 0.000 2.604 4 V HA 0.556 4.676 4.120 0.000 0.000 0.305 4 V C -0.737 175.398 176.094 0.067 0.000 1.043 4 V CA -0.739 61.600 62.300 0.066 0.000 0.888 4 V CB 1.943 33.797 31.823 0.052 0.000 0.995 4 V HN 0.520 nan 8.190 nan 0.000 0.429 5 L N 3.672 124.940 121.223 0.076 0.000 2.322 5 L HA 0.880 5.220 4.340 0.000 0.000 0.281 5 L C 0.607 177.514 176.870 0.061 0.000 1.014 5 L CA 0.327 55.234 54.840 0.112 0.000 0.815 5 L CB 1.442 43.627 42.059 0.210 0.000 1.247 5 L HN 0.804 nan 8.230 nan 0.000 0.421 6 G N 2.001 110.826 108.800 0.042 0.000 2.932 6 G HA2 0.737 4.697 3.960 0.000 0.000 0.283 6 G HA3 0.737 4.697 3.960 0.000 0.000 0.283 6 G C -1.101 173.836 174.900 0.061 0.000 1.336 6 G CA -0.577 44.531 45.100 0.014 0.000 1.056 6 G HN 0.418 nan 8.290 nan 0.000 0.522 7 K N 0.563 120.988 120.400 0.043 0.000 2.443 7 K HA 0.279 4.599 4.320 0.000 0.000 0.252 7 K C -0.567 176.124 176.600 0.150 0.000 0.933 7 K CA -0.978 55.376 56.287 0.112 0.000 0.792 7 K CB 2.311 34.761 32.500 -0.083 0.000 1.185 7 K HN 0.328 nan 8.250 nan 0.000 0.425 8 K N 1.101 121.651 120.400 0.249 0.000 2.530 8 K HA -0.085 4.236 4.320 0.000 0.000 0.280 8 K C 0.697 177.370 176.600 0.122 0.000 1.004 8 K CA 1.732 58.111 56.287 0.154 0.000 1.071 8 K CB 0.106 32.697 32.500 0.152 0.000 0.876 8 K HN 0.866 nan 8.250 nan 0.000 0.487 9 G N 3.218 112.061 108.800 0.071 0.000 2.148 9 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 9 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 9 G C -0.006 174.913 174.900 0.031 0.000 0.981 9 G CA 0.633 45.761 45.100 0.047 0.000 0.670 9 G HN 0.691 nan 8.290 nan 0.000 0.528 10 D N -0.429 119.988 120.400 0.028 0.000 2.385 10 D HA 0.690 5.330 4.640 0.000 0.000 0.254 10 D C 0.375 176.668 176.300 -0.013 0.000 1.053 10 D CA 0.142 54.145 54.000 0.006 0.000 0.992 10 D CB 0.939 41.740 40.800 0.001 0.000 1.145 10 D HN 0.031 nan 8.370 nan 0.000 0.523 11 T N 0.338 114.877 114.554 -0.024 0.000 2.824 11 T HA 0.533 4.884 4.350 0.000 0.000 0.280 11 T C -0.813 173.856 174.700 -0.052 0.000 0.995 11 T CA -0.578 61.498 62.100 -0.040 0.000 1.009 11 T CB 1.442 70.287 68.868 -0.038 0.000 0.955 11 T HN 0.109 nan 8.240 nan 0.000 0.452 12 V N 1.859 121.728 119.914 -0.075 0.000 3.046 12 V HA 0.693 4.813 4.120 0.000 0.000 0.316 12 V C -1.203 174.825 176.094 -0.111 0.000 1.104 12 V CA -0.931 61.320 62.300 -0.082 0.000 1.006 12 V CB 2.159 33.934 31.823 -0.081 0.000 1.058 12 V HN 0.978 nan 8.190 nan 0.000 0.440 13 E N 3.866 124.005 120.200 -0.100 0.000 2.255 13 E HA 0.458 4.808 4.350 0.000 0.000 0.256 13 E C -1.625 174.914 176.600 -0.102 0.000 0.887 13 E CA -0.560 55.772 56.400 -0.115 0.000 0.782 13 E CB 1.360 31.017 29.700 -0.071 0.000 1.214 13 E HN 0.686 nan 8.360 nan 0.000 0.417 14 L N 3.562 124.674 121.223 -0.185 0.000 2.276 14 L HA 0.358 4.698 4.340 0.000 0.000 0.286 14 L C 0.477 177.349 176.870 0.002 0.000 1.061 14 L CA -0.545 54.228 54.840 -0.113 0.000 0.807 14 L CB 1.426 43.317 42.059 -0.281 0.000 1.177 14 L HN 0.503 nan 8.230 nan 0.000 0.429 15 T N 1.916 116.557 114.554 0.146 0.000 2.909 15 T HA 0.311 4.661 4.350 0.000 0.000 0.289 15 T C -0.583 174.335 174.700 0.362 0.000 1.005 15 T CA -0.125 62.099 62.100 0.208 0.000 1.084 15 T CB 0.910 69.851 68.868 0.122 0.000 0.975 15 T HN 0.690 nan 8.240 nan 0.000 0.509 16 c N 3.552 122.365 118.600 0.354 0.000 2.705 16 c HA 0.612 5.182 4.570 0.000 0.000 0.369 16 c C -0.654 173.589 174.090 0.254 0.000 1.069 16 c CA -0.437 56.095 56.329 0.339 0.000 1.260 16 c CB 0.184 42.946 42.510 0.420 0.000 1.764 16 c HN 0.899 nan 8.230 nan 0.000 0.469 17 T N 5.115 119.776 114.554 0.178 0.000 2.906 17 T HA 0.684 5.035 4.350 0.000 0.000 0.302 17 T C 0.247 175.032 174.700 0.142 0.000 1.002 17 T CA 0.046 62.212 62.100 0.109 0.000 0.988 17 T CB 1.349 70.253 68.868 0.059 0.000 0.972 17 T HN 1.010 nan 8.240 nan 0.000 0.447 18 A N 2.192 125.151 122.820 0.232 0.000 2.517 18 A HA 0.848 5.169 4.320 0.000 0.000 0.280 18 A C 0.592 178.244 177.584 0.113 0.000 1.353 18 A CA -0.698 51.453 52.037 0.188 0.000 0.907 18 A CB 0.490 19.643 19.000 0.255 0.000 1.495 18 A HN 0.735 nan 8.150 nan 0.000 0.506 19 S N -0.622 115.130 115.700 0.088 0.000 2.835 19 S HA 0.359 4.830 4.470 0.000 0.000 0.248 19 S C -0.365 174.265 174.600 0.051 0.000 1.070 19 S CA -0.545 57.689 58.200 0.055 0.000 1.090 19 S CB -0.309 62.912 63.200 0.035 0.000 0.978 19 S HN 0.664 nan 8.310 nan 0.000 0.510 20 Q N 0.424 120.268 119.800 0.074 0.000 2.572 20 Q HA 0.509 4.850 4.340 0.000 0.000 0.284 20 Q C -0.625 175.420 176.000 0.074 0.000 1.091 20 Q CA -1.253 54.588 55.803 0.064 0.000 0.840 20 Q CB 0.893 29.666 28.738 0.059 0.000 1.433 20 Q HN 0.018 nan 8.270 nan 0.000 0.471 21 K N 2.038 122.475 120.400 0.061 0.000 2.253 21 K HA -0.046 4.275 4.320 0.000 0.000 0.273 21 K C -0.752 175.900 176.600 0.087 0.000 1.118 21 K CA 0.149 56.472 56.287 0.059 0.000 1.100 21 K CB -0.111 32.417 32.500 0.046 0.000 0.932 21 K HN 0.470 nan 8.250 nan 0.000 0.433 22 K N 2.797 123.243 120.400 0.076 0.000 2.587 22 K HA -0.251 4.069 4.320 0.000 0.000 0.252 22 K C -0.114 176.569 176.600 0.139 0.000 1.092 22 K CA 1.136 57.470 56.287 0.078 0.000 1.135 22 K CB -0.888 31.638 32.500 0.044 0.000 0.921 22 K HN 0.891 nan 8.250 nan 0.000 0.504 23 S N 2.192 118.031 115.700 0.231 0.000 3.392 23 S HA -0.127 4.343 4.470 0.000 0.000 0.693 23 S C -0.240 174.535 174.600 0.291 0.000 0.620 23 S CA 0.248 58.684 58.200 0.394 0.000 1.452 23 S CB -0.977 62.432 63.200 0.350 0.000 0.988 23 S HN 0.517 nan 8.310 nan 0.000 0.932 24 I N 1.788 122.483 120.570 0.209 0.000 3.174 24 I HA 0.435 4.606 4.170 0.000 0.000 0.313 24 I C 0.625 176.710 176.117 -0.053 0.000 1.155 24 I CA -1.391 59.944 61.300 0.059 0.000 0.977 24 I CB 1.439 39.454 38.000 0.025 0.000 1.248 24 I HN 0.682 nan 8.210 nan 0.000 0.453 25 Q N 2.195 121.951 119.800 -0.074 0.000 2.757 25 Q HA 0.009 4.349 4.340 0.000 0.000 0.366 25 Q C -1.226 174.610 176.000 -0.274 0.000 1.083 25 Q CA 1.261 56.970 55.803 -0.158 0.000 1.146 25 Q CB -0.062 28.577 28.738 -0.165 0.000 1.060 25 Q HN 0.444 nan 8.270 nan 0.000 0.416 26 F N 1.508 121.107 119.950 -0.585 0.000 2.745 26 F HA 0.798 5.325 4.527 0.000 0.000 0.316 26 F C -1.601 173.881 175.800 -0.530 0.000 1.155 26 F CA -1.047 56.522 58.000 -0.720 0.000 0.937 26 F CB 1.317 39.720 39.000 -0.995 0.000 1.361 26 F HN 0.691 nan 8.300 nan 0.000 0.472 27 H N -2.338 116.305 119.070 -0.710 0.000 3.020 27 H HA 0.362 4.918 4.556 0.000 0.000 0.303 27 H C -2.646 172.486 175.328 -0.326 0.000 1.332 27 H CA -2.169 53.484 56.048 -0.658 0.000 1.282 27 H CB -0.061 29.450 29.762 -0.418 0.000 1.928 27 H HN 0.887 nan 8.280 nan 0.000 0.519 28 W N 1.868 123.212 121.300 0.073 0.000 2.433 28 W HA 0.692 5.352 4.660 0.000 0.000 0.315 28 W C -0.125 176.386 176.519 -0.014 0.000 1.087 28 W CA -0.370 57.044 57.345 0.115 0.000 1.205 28 W CB 1.661 31.221 29.460 0.165 0.000 1.288 28 W HN 0.540 nan 8.180 nan 0.000 0.504 29 K N 2.264 122.756 120.400 0.154 0.000 2.400 29 K HA 0.413 4.734 4.320 0.000 0.000 0.246 29 K C -0.386 176.270 176.600 0.093 0.000 0.995 29 K CA -1.207 55.089 56.287 0.014 0.000 0.840 29 K CB 1.588 33.998 32.500 -0.151 0.000 1.293 29 K HN 0.444 nan 8.250 nan 0.000 0.445 30 N N -1.249 117.442 118.700 -0.015 0.000 2.477 30 N HA 0.064 4.804 4.740 0.000 0.000 0.284 30 N C 0.542 175.962 175.510 -0.149 0.000 1.182 30 N CA -0.542 52.401 53.050 -0.178 0.000 0.949 30 N CB 1.186 39.552 38.487 -0.202 0.000 1.204 30 N HN 0.530 nan 8.380 nan 0.000 0.526 31 S N 0.149 115.739 115.700 -0.184 0.000 2.413 31 S HA -0.266 4.204 4.470 0.000 0.000 0.237 31 S C 0.967 175.516 174.600 -0.085 0.000 1.044 31 S CA 1.159 59.291 58.200 -0.114 0.000 1.024 31 S CB -0.684 62.449 63.200 -0.112 0.000 0.829 31 S HN 0.669 nan 8.310 nan 0.000 0.475 32 N N 1.099 119.747 118.700 -0.087 0.000 2.501 32 N HA 0.083 4.823 4.740 0.000 0.000 0.195 32 N C 0.077 175.548 175.510 -0.064 0.000 1.213 32 N CA 0.398 53.408 53.050 -0.067 0.000 0.864 32 N CB -0.322 38.128 38.487 -0.061 0.000 0.999 32 N HN 0.295 nan 8.380 nan 0.000 0.454 33 Q N -0.955 118.801 119.800 -0.073 0.000 2.450 33 Q HA -0.173 4.167 4.340 0.000 0.000 0.255 33 Q C -0.713 175.232 176.000 -0.091 0.000 1.003 33 Q CA 0.650 56.403 55.803 -0.084 0.000 1.097 33 Q CB -2.011 26.685 28.738 -0.070 0.000 1.544 33 Q HN 0.493 nan 8.270 nan 0.000 0.531 34 I N 0.287 120.812 120.570 -0.075 0.000 2.428 34 I HA 0.126 4.297 4.170 0.000 0.000 0.289 34 I C 0.926 177.001 176.117 -0.071 0.000 1.019 34 I CA -0.281 60.982 61.300 -0.062 0.000 1.351 34 I CB 0.965 38.944 38.000 -0.036 0.000 1.412 34 I HN -0.112 nan 8.210 nan 0.000 0.513 35 K N 5.695 126.044 120.400 -0.086 0.000 2.297 35 K HA 0.359 4.679 4.320 0.000 0.000 0.286 35 K C 0.516 177.107 176.600 -0.015 0.000 1.053 35 K CA -0.163 56.064 56.287 -0.100 0.000 0.940 35 K CB 0.895 33.319 32.500 -0.125 0.000 1.019 35 K HN 0.618 nan 8.250 nan 0.000 0.475 36 I N 4.220 124.815 120.570 0.042 0.000 2.810 36 I HA 0.063 4.233 4.170 0.000 0.000 0.262 36 I C 0.459 176.623 176.117 0.078 0.000 1.131 36 I CA 0.272 61.627 61.300 0.092 0.000 1.453 36 I CB 0.316 38.427 38.000 0.184 0.000 1.161 36 I HN 0.525 nan 8.210 nan 0.000 0.444 37 L N -1.159 120.120 121.223 0.094 0.000 2.789 37 L HA 0.776 5.116 4.340 0.000 0.000 0.258 37 L C -1.306 175.536 176.870 -0.047 0.000 0.966 37 L CA -0.651 54.229 54.840 0.067 0.000 0.916 37 L CB 1.716 43.852 42.059 0.128 0.000 1.475 37 L HN 0.001 nan 8.230 nan 0.000 0.418 38 G N 1.085 109.764 108.800 -0.202 0.000 2.663 38 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 38 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 38 G C -2.054 172.567 174.900 -0.466 0.000 1.372 38 G CA -0.514 44.215 45.100 -0.618 0.000 0.781 38 G HN 0.996 nan 8.290 nan 0.000 0.491 39 N N -0.175 118.211 118.700 -0.522 0.000 2.321 39 N HA 0.307 5.047 4.740 0.000 0.000 0.299 39 N C -1.080 174.426 175.510 -0.007 0.000 1.048 39 N CA -0.598 52.402 53.050 -0.083 0.000 0.836 39 N CB 2.783 41.206 38.487 -0.107 0.000 1.269 39 N HN 0.543 nan 8.380 nan 0.000 0.486 40 Q N 1.753 121.629 119.800 0.126 0.000 2.466 40 Q HA 0.354 4.694 4.340 0.000 0.000 0.242 40 Q C 0.702 176.834 176.000 0.220 0.000 1.046 40 Q CA 0.055 55.933 55.803 0.125 0.000 0.841 40 Q CB 0.007 28.806 28.738 0.100 0.000 1.193 40 Q HN 0.976 nan 8.270 nan 0.000 0.508 41 G N 2.878 111.768 108.800 0.149 0.000 4.610 41 G HA2 -0.437 3.523 3.960 0.000 0.000 0.323 41 G HA3 -0.437 3.523 3.960 0.000 0.000 0.323 41 G C 0.609 175.633 174.900 0.208 0.000 1.377 41 G CA 0.940 46.134 45.100 0.156 0.000 1.023 41 G HN 1.006 nan 8.290 nan 0.000 0.755 42 S N -0.987 114.867 115.700 0.256 0.000 2.744 42 S HA 0.625 5.095 4.470 0.000 0.000 0.265 42 S C 0.620 175.462 174.600 0.403 0.000 1.065 42 S CA 0.281 58.665 58.200 0.308 0.000 1.191 42 S CB 0.399 63.682 63.200 0.137 0.000 1.150 42 S HN 0.521 nan 8.310 nan 0.000 0.646 43 F N 1.679 121.781 119.950 0.253 0.000 2.234 43 F HA 0.693 5.220 4.527 0.000 0.000 0.292 43 F C 0.078 176.093 175.800 0.358 0.000 1.187 43 F CA -1.123 57.014 58.000 0.229 0.000 1.128 43 F CB 0.514 39.600 39.000 0.143 0.000 1.507 43 F HN 0.148 nan 8.300 nan 0.000 0.512 44 L N 0.653 122.209 121.223 0.554 0.000 2.376 44 L HA 0.468 4.808 4.340 0.000 0.000 0.275 44 L C -0.732 176.244 176.870 0.176 0.000 0.987 44 L CA -0.171 54.919 54.840 0.417 0.000 0.828 44 L CB 1.319 43.655 42.059 0.463 0.000 1.249 44 L HN 0.596 nan 8.230 nan 0.000 0.409 45 T N 1.366 115.982 114.554 0.102 0.000 2.786 45 T HA 0.600 4.950 4.350 0.000 0.000 0.283 45 T C -0.624 174.085 174.700 0.016 0.000 0.992 45 T CA -0.860 61.242 62.100 0.004 0.000 0.954 45 T CB 1.029 69.870 68.868 -0.046 0.000 0.934 45 T HN 0.573 nan 8.240 nan 0.000 0.440 46 K N 2.686 123.094 120.400 0.014 0.000 2.274 46 K HA 0.613 4.934 4.320 0.000 0.000 0.262 46 K C 0.605 177.203 176.600 -0.003 0.000 0.961 46 K CA -1.047 55.252 56.287 0.020 0.000 0.833 46 K CB 2.207 34.728 32.500 0.034 0.000 1.102 46 K HN 0.767 nan 8.250 nan 0.000 0.436 47 G N 2.288 111.085 108.800 -0.005 0.000 2.582 47 G HA2 0.277 4.238 3.960 0.000 0.000 0.283 47 G HA3 0.277 4.238 3.960 0.000 0.000 0.283 47 G C -2.434 172.463 174.900 -0.005 0.000 1.270 47 G CA -1.329 43.763 45.100 -0.014 0.000 0.998 47 G HN 0.301 nan 8.290 nan 0.000 0.499 48 P HA 0.225 nan 4.420 nan 0.000 0.260 48 P C -0.478 176.822 177.300 0.000 0.000 1.651 48 P CA -0.328 62.769 63.100 -0.004 0.000 1.139 48 P CB 0.437 32.132 31.700 -0.009 0.000 1.756 49 S N 1.619 117.324 115.700 0.009 0.000 2.689 49 S HA 0.472 4.943 4.470 0.000 0.000 0.306 49 S C 0.865 175.476 174.600 0.019 0.000 1.104 49 S CA -0.890 57.321 58.200 0.019 0.000 0.973 49 S CB 1.957 65.179 63.200 0.036 0.000 1.121 49 S HN 0.021 nan 8.310 nan 0.000 0.523 50 K N -0.119 120.295 120.400 0.024 0.000 2.432 50 K HA 0.271 4.591 4.320 0.000 0.000 0.196 50 K C 0.718 177.333 176.600 0.025 0.000 1.038 50 K CA 0.600 56.900 56.287 0.021 0.000 0.986 50 K CB -0.411 32.102 32.500 0.021 0.000 0.782 50 K HN 0.465 nan 8.250 nan 0.000 0.485 51 L N 0.965 122.209 121.223 0.034 0.000 2.700 51 L HA 0.078 4.419 4.340 0.000 0.000 0.234 51 L C 1.692 178.571 176.870 0.016 0.000 1.156 51 L CA -0.199 54.657 54.840 0.027 0.000 0.946 51 L CB -0.187 41.903 42.059 0.051 0.000 1.216 51 L HN 0.241 nan 8.230 nan 0.000 0.493 52 N N 1.728 120.438 118.700 0.017 0.000 2.061 52 N HA -0.241 4.500 4.740 0.000 0.000 0.193 52 N C 1.035 176.552 175.510 0.012 0.000 1.030 52 N CA 2.314 55.373 53.050 0.015 0.000 0.856 52 N CB 0.192 38.685 38.487 0.011 0.000 1.023 52 N HN 0.493 nan 8.380 nan 0.000 0.424 53 D N -1.092 119.313 120.400 0.009 0.000 2.339 53 D HA 0.019 4.659 4.640 0.000 0.000 0.217 53 D C 1.099 177.401 176.300 0.003 0.000 1.050 53 D CA 0.333 54.338 54.000 0.007 0.000 0.856 53 D CB -0.182 40.622 40.800 0.006 0.000 0.922 53 D HN 0.331 nan 8.370 nan 0.000 0.518 54 R N -0.172 120.327 120.500 -0.003 0.000 2.476 54 R HA 0.510 4.850 4.340 0.000 0.000 0.276 54 R C 0.065 176.347 176.300 -0.029 0.000 0.941 54 R CA -0.133 55.959 56.100 -0.013 0.000 1.088 54 R CB 1.195 31.486 30.300 -0.015 0.000 1.216 54 R HN 0.085 nan 8.270 nan 0.000 0.533 55 A N 1.127 123.933 122.820 -0.023 0.000 2.324 55 A HA 0.575 4.895 4.320 0.000 0.000 0.330 55 A C -1.004 176.577 177.584 -0.005 0.000 1.165 55 A CA -0.295 51.720 52.037 -0.037 0.000 0.813 55 A CB 1.327 20.308 19.000 -0.030 0.000 1.197 55 A HN 0.053 nan 8.150 nan 0.000 0.484 56 D N -0.827 119.565 120.400 -0.013 0.000 2.851 56 D HA 0.669 5.309 4.640 0.000 0.000 0.339 56 D C -0.845 175.494 176.300 0.065 0.000 1.347 56 D CA 0.314 54.341 54.000 0.045 0.000 0.888 56 D CB 1.679 42.495 40.800 0.027 0.000 1.431 56 D HN 0.624 nan 8.370 nan 0.000 0.509 57 S N -0.890 114.897 115.700 0.145 0.000 2.688 57 S HA 0.610 5.080 4.470 0.000 0.000 0.275 57 S C -1.679 173.003 174.600 0.137 0.000 1.175 57 S CA -0.682 57.656 58.200 0.230 0.000 0.818 57 S CB 1.321 64.862 63.200 0.568 0.000 1.157 57 S HN 0.407 nan 8.310 nan 0.000 0.482 58 R N 1.556 122.124 120.500 0.112 0.000 2.335 58 R HA 0.410 4.750 4.340 0.000 0.000 0.302 58 R C 0.950 177.074 176.300 -0.293 0.000 1.147 58 R CA -0.419 55.643 56.100 -0.064 0.000 1.111 58 R CB 0.368 30.641 30.300 -0.045 0.000 1.122 58 R HN 0.716 nan 8.270 nan 0.000 0.557 59 R N 1.045 121.242 120.500 -0.505 0.000 2.200 59 R HA -0.088 4.252 4.340 0.000 0.000 0.234 59 R C 1.013 176.696 176.300 -1.028 0.000 1.127 59 R CA 2.101 57.458 56.100 -1.237 0.000 0.989 59 R CB 0.207 29.955 30.300 -0.921 0.000 0.869 59 R HN 0.595 nan 8.270 nan 0.000 0.459 60 S N -1.119 114.265 115.700 -0.527 0.000 2.575 60 S HA 0.079 4.549 4.470 0.000 0.000 0.215 60 S C 1.520 175.978 174.600 -0.237 0.000 0.966 60 S CA -0.110 57.901 58.200 -0.315 0.000 0.911 60 S CB 0.270 63.349 63.200 -0.202 0.000 0.780 60 S HN 0.294 nan 8.310 nan 0.000 0.514 61 L N -0.394 120.671 121.223 -0.264 0.000 2.513 61 L HA 0.233 4.573 4.340 0.000 0.000 0.222 61 L C 1.739 178.533 176.870 -0.126 0.000 1.096 61 L CA 0.039 54.786 54.840 -0.154 0.000 0.857 61 L CB -0.106 41.885 42.059 -0.114 0.000 1.026 61 L HN 0.370 nan 8.230 nan 0.000 0.469 62 W N 0.363 121.510 121.300 -0.255 0.000 2.350 62 W HA -0.187 4.473 4.660 0.000 0.000 0.289 62 W C 2.001 178.376 176.519 -0.239 0.000 1.215 62 W CA 0.263 57.395 57.345 -0.355 0.000 1.236 62 W CB -1.094 28.353 29.460 -0.021 0.000 1.130 62 W HN 0.215 nan 8.180 nan 0.000 0.541 63 D N -0.146 120.291 120.400 0.062 0.000 2.263 63 D HA -0.141 4.499 4.640 0.000 0.000 0.208 63 D C 1.458 177.740 176.300 -0.029 0.000 0.971 63 D CA 1.192 55.211 54.000 0.031 0.000 0.867 63 D CB -0.127 40.673 40.800 0.001 0.000 0.929 63 D HN 0.418 nan 8.370 nan 0.000 0.492 64 Q N -0.796 118.946 119.800 -0.096 0.000 2.247 64 Q HA 0.258 4.598 4.340 0.000 0.000 0.204 64 Q C 0.903 176.798 176.000 -0.175 0.000 0.872 64 Q CA 0.174 55.912 55.803 -0.108 0.000 0.951 64 Q CB 1.222 29.900 28.738 -0.100 0.000 1.099 64 Q HN 0.172 nan 8.270 nan 0.000 0.501 65 G N 1.908 110.531 108.800 -0.296 0.000 2.160 65 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 65 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 65 G C -0.345 174.010 174.900 -0.907 0.000 1.022 65 G CA -0.122 44.696 45.100 -0.470 0.000 0.741 65 G HN 0.332 nan 8.290 nan 0.000 0.508 66 N N -0.434 117.689 118.700 -0.960 0.000 2.372 66 N HA 0.634 5.374 4.740 0.000 0.000 0.291 66 N C -0.971 174.104 175.510 -0.725 0.000 1.024 66 N CA -0.466 52.208 53.050 -0.627 0.000 0.873 66 N CB 0.713 39.061 38.487 -0.233 0.000 1.206 66 N HN 0.048 nan 8.380 nan 0.000 0.486 67 F N 2.810 122.756 119.950 -0.007 0.000 2.550 67 F HA 0.355 4.882 4.527 0.000 0.000 0.348 67 F C -2.060 173.903 175.800 0.272 0.000 1.219 67 F CA -1.844 56.080 58.000 -0.126 0.000 1.203 67 F CB 1.059 39.523 39.000 -0.892 0.000 1.436 67 F HN 0.184 nan 8.300 nan 0.000 0.541 68 P HA 0.052 nan 4.420 nan 0.000 0.271 68 P C -0.523 176.771 177.300 -0.009 0.000 1.218 68 P CA -0.146 63.062 63.100 0.180 0.000 0.780 68 P CB 1.996 33.742 31.700 0.077 0.000 0.901 69 L N 3.806 124.735 121.223 -0.490 0.000 2.280 69 L HA 0.375 4.715 4.340 0.000 0.000 0.287 69 L C -0.854 175.757 176.870 -0.433 0.000 1.023 69 L CA -0.966 53.403 54.840 -0.784 0.000 0.819 69 L CB 0.695 41.755 42.059 -1.665 0.000 1.212 69 L HN 0.152 nan 8.230 nan 0.000 0.420 70 I N 6.131 126.552 120.570 -0.249 0.000 2.437 70 I HA 0.438 4.609 4.170 0.000 0.000 0.298 70 I C 0.044 176.051 176.117 -0.183 0.000 0.984 70 I CA -0.819 60.378 61.300 -0.172 0.000 1.214 70 I CB 1.620 39.569 38.000 -0.085 0.000 1.365 70 I HN 0.403 nan 8.210 nan 0.000 0.469 71 I N 5.625 126.093 120.570 -0.169 0.000 2.503 71 I HA 0.297 4.468 4.170 0.000 0.000 0.282 71 I C -0.249 175.814 176.117 -0.091 0.000 1.059 71 I CA -0.764 60.450 61.300 -0.145 0.000 1.081 71 I CB 1.101 38.984 38.000 -0.195 0.000 1.210 71 I HN 0.432 nan 8.210 nan 0.000 0.450 72 K N 2.780 123.143 120.400 -0.061 0.000 2.117 72 K HA 0.315 4.635 4.320 0.000 0.000 0.240 72 K C 0.387 176.971 176.600 -0.026 0.000 1.031 72 K CA -0.759 55.505 56.287 -0.038 0.000 0.909 72 K CB 0.179 32.663 32.500 -0.026 0.000 1.097 72 K HN 0.492 nan 8.250 nan 0.000 0.492 73 N N 0.294 118.986 118.700 -0.013 0.000 2.696 73 N HA -0.218 4.522 4.740 0.000 0.000 0.271 73 N C -1.193 174.317 175.510 -0.000 0.000 0.997 73 N CA -0.159 52.890 53.050 -0.002 0.000 0.801 73 N CB -0.573 37.915 38.487 0.001 0.000 0.913 73 N HN 0.310 nan 8.380 nan 0.000 0.557 74 L N 1.278 122.501 121.223 -0.000 0.000 2.490 74 L HA 0.121 4.461 4.340 0.000 0.000 0.274 74 L C 0.414 177.294 176.870 0.017 0.000 1.201 74 L CA 0.948 55.790 54.840 0.002 0.000 0.869 74 L CB 0.564 42.621 42.059 -0.004 0.000 1.123 74 L HN 0.193 nan 8.230 nan 0.000 0.484 75 K N 5.712 126.119 120.400 0.012 0.000 2.318 75 K HA 0.314 4.634 4.320 0.000 0.000 0.249 75 K C 0.988 177.590 176.600 0.003 0.000 0.942 75 K CA -0.734 55.562 56.287 0.014 0.000 0.808 75 K CB 2.206 34.714 32.500 0.013 0.000 1.189 75 K HN 0.610 nan 8.250 nan 0.000 0.428 76 I N -0.171 120.400 120.570 0.000 0.000 2.756 76 I HA -0.147 4.023 4.170 0.000 0.000 0.262 76 I C 0.516 176.616 176.117 -0.027 0.000 1.225 76 I CA 1.562 62.845 61.300 -0.029 0.000 1.472 76 I CB -0.166 37.821 38.000 -0.021 0.000 1.094 76 I HN 0.618 nan 8.210 nan 0.000 0.454 77 E N 1.608 121.805 120.200 -0.004 0.000 2.418 77 E HA -0.108 4.242 4.350 0.000 0.000 0.197 77 E C 1.247 177.859 176.600 0.021 0.000 1.026 77 E CA 0.940 57.342 56.400 0.003 0.000 0.862 77 E CB -0.132 29.574 29.700 0.009 0.000 0.799 77 E HN 0.608 nan 8.360 nan 0.000 0.518 78 D N 0.425 120.845 120.400 0.034 0.000 2.340 78 D HA 0.013 4.653 4.640 0.000 0.000 0.220 78 D C 0.034 176.414 176.300 0.133 0.000 1.039 78 D CA 0.205 54.264 54.000 0.100 0.000 0.866 78 D CB 0.103 40.959 40.800 0.095 0.000 0.913 78 D HN -0.032 nan 8.370 nan 0.000 0.523 79 S N 1.388 117.111 115.700 0.039 0.000 2.558 79 S HA 0.212 4.682 4.470 0.000 0.000 0.288 79 S C 0.101 174.717 174.600 0.028 0.000 1.318 79 S CA 0.230 58.440 58.200 0.015 0.000 1.056 79 S CB 0.857 64.011 63.200 -0.078 0.000 0.853 79 S HN 0.311 nan 8.310 nan 0.000 0.505 80 D N -0.425 119.995 120.400 0.033 0.000 3.215 80 D HA 0.027 4.667 4.640 0.000 0.000 0.298 80 D C -1.414 174.811 176.300 -0.125 0.000 1.080 80 D CA -0.394 53.545 54.000 -0.101 0.000 0.714 80 D CB 0.133 40.785 40.800 -0.247 0.000 1.393 80 D HN 0.397 nan 8.370 nan 0.000 0.480 81 T N 2.187 116.627 114.554 -0.189 0.000 2.780 81 T HA 0.501 4.851 4.350 0.000 0.000 0.294 81 T C -0.533 174.000 174.700 -0.277 0.000 0.949 81 T CA -0.020 62.021 62.100 -0.098 0.000 1.074 81 T CB 0.074 68.915 68.868 -0.044 0.000 0.910 81 T HN 0.157 nan 8.240 nan 0.000 0.501 82 Y N 2.174 122.567 120.300 0.155 0.000 2.360 82 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 82 Y C 0.301 176.341 175.900 0.232 0.000 1.039 82 Y CA -1.138 57.118 58.100 0.260 0.000 1.109 82 Y CB 0.933 39.647 38.460 0.423 0.000 1.201 82 Y HN 0.488 nan 8.280 nan 0.000 0.458 83 I N 2.729 123.440 120.570 0.235 0.000 2.493 83 I HA 0.392 4.562 4.170 0.000 0.000 0.298 83 I C -0.806 175.158 176.117 -0.255 0.000 0.998 83 I CA -0.665 60.639 61.300 0.007 0.000 1.137 83 I CB 1.582 39.567 38.000 -0.025 0.000 1.310 83 I HN 0.554 nan 8.210 nan 0.000 0.445 84 c N 5.300 123.576 118.600 -0.539 0.000 2.301 84 c HA 0.504 5.074 4.570 0.000 0.000 0.323 84 c C -0.321 173.518 174.090 -0.418 0.000 1.265 84 c CA -0.282 55.472 56.329 -0.958 0.000 1.503 84 c CB -0.137 41.532 42.510 -1.401 0.000 2.195 84 c HN 0.833 nan 8.230 nan 0.000 0.477 85 E N 3.809 123.829 120.200 -0.300 0.000 2.114 85 E HA 0.515 4.865 4.350 0.000 0.000 0.266 85 E C -0.977 175.413 176.600 -0.350 0.000 0.896 85 E CA -0.246 56.017 56.400 -0.228 0.000 0.750 85 E CB 1.621 31.265 29.700 -0.094 0.000 1.121 85 E HN 0.617 nan 8.360 nan 0.000 0.413 86 V N 4.223 123.951 119.914 -0.310 0.000 2.326 86 V HA 0.206 4.326 4.120 0.000 0.000 0.281 86 V C 0.891 176.836 176.094 -0.249 0.000 1.015 86 V CA -0.742 61.331 62.300 -0.378 0.000 0.823 86 V CB 0.715 32.282 31.823 -0.427 0.000 1.009 86 V HN 0.766 nan 8.190 nan 0.000 0.436 87 E N 2.596 122.640 120.200 -0.261 0.000 3.422 87 E HA -0.407 3.943 4.350 0.000 0.000 0.426 87 E C 1.110 177.631 176.600 -0.131 0.000 1.588 87 E CA 2.511 58.808 56.400 -0.171 0.000 1.437 87 E CB -0.488 29.140 29.700 -0.120 0.000 1.496 87 E HN 1.009 nan 8.360 nan 0.000 0.445 88 D N 1.243 121.589 120.400 -0.090 0.000 2.312 88 D HA -0.071 4.569 4.640 0.000 0.000 0.211 88 D C 1.089 177.350 176.300 -0.064 0.000 0.964 88 D CA 1.561 55.522 54.000 -0.065 0.000 0.877 88 D CB 0.186 40.960 40.800 -0.043 0.000 0.924 88 D HN 0.260 nan 8.370 nan 0.000 0.515 89 Q N -0.310 119.444 119.800 -0.078 0.000 2.445 89 Q HA 0.342 4.682 4.340 0.000 0.000 0.281 89 Q C -1.230 174.714 176.000 -0.095 0.000 1.101 89 Q CA -1.102 54.660 55.803 -0.068 0.000 0.833 89 Q CB 1.803 30.515 28.738 -0.044 0.000 1.416 89 Q HN -0.062 nan 8.270 nan 0.000 0.451 90 K N 0.578 120.933 120.400 -0.076 0.000 2.550 90 K HA 0.388 4.708 4.320 0.000 0.000 0.252 90 K C -1.514 175.044 176.600 -0.070 0.000 0.943 90 K CA -0.631 55.598 56.287 -0.097 0.000 0.806 90 K CB 2.372 34.821 32.500 -0.084 0.000 1.289 90 K HN 0.696 nan 8.250 nan 0.000 0.435 91 E N 2.281 122.425 120.200 -0.093 0.000 2.179 91 E HA 0.204 4.554 4.350 0.000 0.000 0.275 91 E C -1.171 175.405 176.600 -0.040 0.000 0.945 91 E CA -0.661 55.710 56.400 -0.048 0.000 0.792 91 E CB 1.946 31.621 29.700 -0.041 0.000 1.125 91 E HN 0.508 nan 8.360 nan 0.000 0.397 92 E N 1.812 122.029 120.200 0.028 0.000 2.191 92 E HA 0.361 4.711 4.350 0.000 0.000 0.263 92 E C -1.362 175.317 176.600 0.131 0.000 0.881 92 E CA -0.616 55.827 56.400 0.072 0.000 0.757 92 E CB 2.105 31.833 29.700 0.046 0.000 1.147 92 E HN 0.114 nan 8.360 nan 0.000 0.414 93 V N 3.608 123.651 119.914 0.216 0.000 2.444 93 V HA 0.226 4.346 4.120 0.000 0.000 0.294 93 V C -0.379 175.870 176.094 0.257 0.000 1.022 93 V CA -0.782 61.670 62.300 0.252 0.000 0.850 93 V CB 1.687 33.724 31.823 0.356 0.000 0.992 93 V HN 0.646 nan 8.190 nan 0.000 0.426 94 Q N 4.282 124.188 119.800 0.177 0.000 2.368 94 Q HA 0.455 4.795 4.340 0.000 0.000 0.256 94 Q C -1.127 174.959 176.000 0.143 0.000 0.980 94 Q CA -0.422 55.467 55.803 0.144 0.000 0.887 94 Q CB 1.468 30.259 28.738 0.089 0.000 1.221 94 Q HN 0.691 nan 8.270 nan 0.000 0.458 95 L N 6.203 127.532 121.223 0.177 0.000 2.259 95 L HA 0.274 4.614 4.340 0.000 0.000 0.288 95 L C -1.315 175.576 176.870 0.035 0.000 1.051 95 L CA -0.581 54.334 54.840 0.124 0.000 0.824 95 L CB 0.575 42.746 42.059 0.187 0.000 1.206 95 L HN 0.543 nan 8.230 nan 0.000 0.429 96 L N 6.008 127.210 121.223 -0.035 0.000 2.264 96 L HA 0.446 4.786 4.340 0.000 0.000 0.289 96 L C -0.112 176.516 176.870 -0.404 0.000 1.044 96 L CA -0.252 54.460 54.840 -0.213 0.000 0.807 96 L CB 1.699 43.698 42.059 -0.100 0.000 1.192 96 L HN 0.213 nan 8.230 nan 0.000 0.425 97 V N 5.045 124.634 119.914 -0.542 0.000 2.495 97 V HA 0.545 4.665 4.120 0.000 0.000 0.298 97 V C -0.497 175.226 176.094 -0.619 0.000 1.031 97 V CA -0.633 61.420 62.300 -0.411 0.000 0.871 97 V CB 1.679 33.415 31.823 -0.145 0.000 0.988 97 V HN 0.412 nan 8.190 nan 0.000 0.432 98 F N 1.698 121.737 119.950 0.148 0.000 2.577 98 F HA 0.889 5.417 4.527 0.001 0.000 0.318 98 F C 0.657 176.620 175.800 0.271 0.000 1.065 98 F CA -0.770 57.346 58.000 0.194 0.000 0.929 98 F CB 2.381 41.542 39.000 0.269 0.000 1.237 98 F HN 0.608 nan 8.300 nan 0.000 0.468 99 G N 1.705 110.693 108.800 0.313 0.000 2.563 99 G HA2 0.665 4.625 3.960 0.000 0.000 0.302 99 G HA3 0.665 4.625 3.960 0.000 0.000 0.302 99 G C -2.370 172.342 174.900 -0.312 0.000 1.301 99 G CA -0.682 44.438 45.100 0.033 0.000 0.965 99 G HN 0.587 nan 8.290 nan 0.000 0.480 100 L N 2.287 123.132 121.223 -0.630 0.000 2.555 100 L HA 0.511 4.852 4.340 0.000 0.000 0.264 100 L C -0.124 176.527 176.870 -0.365 0.000 0.972 100 L CA -0.375 54.094 54.840 -0.618 0.000 0.876 100 L CB 0.995 42.394 42.059 -1.100 0.000 1.216 100 L HN 0.743 nan 8.230 nan 0.000 0.415 101 T N 1.342 115.769 114.554 -0.211 0.000 2.923 101 T HA 0.843 5.194 4.350 0.000 0.000 0.281 101 T C 0.077 174.697 174.700 -0.133 0.000 0.995 101 T CA -0.589 61.428 62.100 -0.139 0.000 0.985 101 T CB 2.168 70.982 68.868 -0.089 0.000 1.114 101 T HN 0.761 nan 8.240 nan 0.000 0.548 102 A N 1.583 124.336 122.820 -0.111 0.000 2.646 102 A HA 0.387 4.708 4.320 0.000 0.000 0.312 102 A C 1.125 178.658 177.584 -0.086 0.000 1.245 102 A CA -0.972 50.993 52.037 -0.121 0.000 0.755 102 A CB 0.038 18.955 19.000 -0.139 0.000 1.132 102 A HN 0.829 nan 8.150 nan 0.000 0.458 103 N N 1.351 120.004 118.700 -0.078 0.000 2.289 103 N HA -0.118 4.622 4.740 0.000 0.000 0.184 103 N C 0.932 176.412 175.510 -0.050 0.000 1.016 103 N CA 1.268 54.285 53.050 -0.056 0.000 0.872 103 N CB -0.283 38.175 38.487 -0.048 0.000 0.973 103 N HN 0.625 nan 8.380 nan 0.000 0.433 104 S N 0.484 116.146 115.700 -0.063 0.000 2.633 104 S HA 0.091 4.561 4.470 0.000 0.000 0.257 104 S C 0.230 174.811 174.600 -0.032 0.000 1.265 104 S CA -0.643 57.528 58.200 -0.048 0.000 0.980 104 S CB 0.916 64.081 63.200 -0.057 0.000 1.017 104 S HN 0.216 nan 8.310 nan 0.000 0.577 105 D N -0.599 119.799 120.400 -0.003 0.000 2.301 105 D HA 0.308 4.949 4.640 0.000 0.000 0.287 105 D C 1.189 177.527 176.300 0.063 0.000 1.179 105 D CA 0.487 54.511 54.000 0.041 0.000 1.060 105 D CB 0.464 41.292 40.800 0.048 0.000 1.135 105 D HN 0.664 nan 8.370 nan 0.000 0.531 106 T N -2.836 111.847 114.554 0.215 0.000 2.975 106 T HA 0.173 4.523 4.350 0.000 0.000 0.257 106 T C -0.318 174.354 174.700 -0.046 0.000 1.003 106 T CA -0.195 61.917 62.100 0.020 0.000 0.932 106 T CB -0.131 68.725 68.868 -0.021 0.000 1.087 106 T HN 0.229 nan 8.240 nan 0.000 0.512 107 H N 1.405 120.458 119.070 -0.028 0.000 2.818 107 H HA 0.707 5.263 4.556 0.000 0.000 0.269 107 H C -0.300 175.018 175.328 -0.017 0.000 1.277 107 H CA -1.078 54.962 56.048 -0.013 0.000 1.290 107 H CB -0.243 29.516 29.762 -0.005 0.000 1.479 107 H HN 0.197 nan 8.280 nan 0.000 0.507 108 L N 1.546 122.811 121.223 0.070 0.000 2.341 108 L HA 0.471 4.811 4.340 0.000 0.000 0.267 108 L C -0.509 176.382 176.870 0.035 0.000 1.022 108 L CA -1.196 53.666 54.840 0.036 0.000 0.844 108 L CB 0.852 42.912 42.059 0.000 0.000 1.436 108 L HN 0.252 nan 8.230 nan 0.000 0.483 109 L N -0.032 121.205 121.223 0.024 0.000 2.334 109 L HA 0.399 4.740 4.340 0.000 0.000 0.273 109 L C -0.485 176.398 176.870 0.022 0.000 1.013 109 L CA -0.630 54.224 54.840 0.024 0.000 0.816 109 L CB 1.570 43.641 42.059 0.020 0.000 1.278 109 L HN 0.543 nan 8.230 nan 0.000 0.431 110 Q N 0.855 120.670 119.800 0.025 0.000 2.333 110 Q HA 0.411 4.751 4.340 0.000 0.000 0.299 110 Q C 0.945 176.958 176.000 0.021 0.000 1.067 110 Q CA 0.543 56.362 55.803 0.027 0.000 0.943 110 Q CB 0.033 28.787 28.738 0.026 0.000 1.233 110 Q HN 0.878 nan 8.270 nan 0.000 0.401 111 G N 0.395 109.209 108.800 0.023 0.000 2.258 111 G HA2 -0.322 3.639 3.960 0.000 0.000 0.233 111 G HA3 -0.322 3.639 3.960 0.000 0.000 0.233 111 G C 0.116 175.024 174.900 0.014 0.000 1.006 111 G CA 0.183 45.294 45.100 0.018 0.000 0.620 111 G HN 0.646 nan 8.290 nan 0.000 0.511 112 Q N 1.108 120.914 119.800 0.011 0.000 2.354 112 Q HA 0.585 4.925 4.340 0.000 0.000 0.244 112 Q C 0.415 176.413 176.000 -0.003 0.000 0.969 112 Q CA 0.156 55.961 55.803 0.002 0.000 0.885 112 Q CB 0.628 29.366 28.738 -0.001 0.000 1.241 112 Q HN 0.441 nan 8.270 nan 0.000 0.461 113 S N 1.499 117.192 115.700 -0.012 0.000 2.632 113 S HA 0.474 4.944 4.470 0.000 0.000 0.267 113 S C -0.593 173.976 174.600 -0.051 0.000 1.276 113 S CA -0.684 57.503 58.200 -0.022 0.000 0.998 113 S CB 0.722 63.910 63.200 -0.019 0.000 0.953 113 S HN 0.526 nan 8.310 nan 0.000 0.547 114 L N 1.421 122.598 121.223 -0.076 0.000 2.409 114 L HA 0.474 4.814 4.340 0.000 0.000 0.272 114 L C -0.963 175.833 176.870 -0.123 0.000 0.980 114 L CA -0.055 54.703 54.840 -0.137 0.000 0.826 114 L CB 2.045 43.955 42.059 -0.248 0.000 1.268 114 L HN 0.650 nan 8.230 nan 0.000 0.407 115 T N 5.406 119.891 114.554 -0.115 0.000 2.815 115 T HA 0.570 4.921 4.350 0.000 0.000 0.289 115 T C -0.547 174.086 174.700 -0.112 0.000 1.000 115 T CA -0.386 61.657 62.100 -0.095 0.000 0.958 115 T CB 0.863 69.693 68.868 -0.064 0.000 0.944 115 T HN 0.274 nan 8.240 nan 0.000 0.442 116 L N 3.580 124.735 121.223 -0.114 0.000 2.334 116 L HA 0.797 5.137 4.340 0.000 0.000 0.276 116 L C 0.325 177.137 176.870 -0.097 0.000 1.014 116 L CA -1.025 53.742 54.840 -0.122 0.000 0.815 116 L CB 1.844 43.824 42.059 -0.133 0.000 1.268 116 L HN 0.677 nan 8.230 nan 0.000 0.428 117 T N 0.085 114.576 114.554 -0.104 0.000 2.916 117 T HA 0.559 4.909 4.350 0.000 0.000 0.298 117 T C -0.876 173.763 174.700 -0.102 0.000 1.031 117 T CA -0.681 61.370 62.100 -0.080 0.000 0.993 117 T CB 2.204 71.037 68.868 -0.058 0.000 1.045 117 T HN 0.391 nan 8.240 nan 0.000 0.454 118 L N 1.949 123.123 121.223 -0.081 0.000 2.265 118 L HA 0.525 4.865 4.340 0.000 0.000 0.288 118 L C 0.057 176.932 176.870 0.008 0.000 1.058 118 L CA -0.240 54.554 54.840 -0.077 0.000 0.809 118 L CB 0.767 42.782 42.059 -0.073 0.000 1.179 118 L HN 0.769 nan 8.230 nan 0.000 0.429 119 E N 3.077 123.296 120.200 0.033 0.000 2.180 119 E HA 0.355 4.705 4.350 0.000 0.000 0.283 119 E C -0.719 176.003 176.600 0.204 0.000 1.061 119 E CA -0.095 56.355 56.400 0.084 0.000 0.861 119 E CB 0.652 30.383 29.700 0.052 0.000 1.056 119 E HN 0.716 nan 8.360 nan 0.000 0.407 120 S N 3.340 119.156 115.700 0.193 0.000 2.599 120 S HA 0.692 5.162 4.470 0.000 0.000 0.294 120 S C -2.623 172.027 174.600 0.082 0.000 1.094 120 S CA -1.655 56.693 58.200 0.245 0.000 0.931 120 S CB 1.842 65.318 63.200 0.460 0.000 1.093 120 S HN 0.229 nan 8.310 nan 0.000 0.488 121 P HA 0.420 nan 4.420 nan 0.000 0.279 121 P C -2.957 174.356 177.300 0.021 0.000 1.252 121 P CA -1.912 61.178 63.100 -0.016 0.000 0.811 121 P CB -0.582 31.072 31.700 -0.077 0.000 1.035 122 P HA 0.209 nan 4.420 nan 0.000 0.267 122 P C 0.658 177.970 177.300 0.019 0.000 1.328 122 P CA 0.745 63.857 63.100 0.021 0.000 0.990 122 P CB -0.450 31.257 31.700 0.012 0.000 1.168 123 G N 1.279 110.102 108.800 0.038 0.000 4.362 123 G HA2 0.056 4.016 3.960 0.000 0.000 0.220 123 G HA3 0.056 4.016 3.960 0.000 0.000 0.220 123 G C -0.181 174.765 174.900 0.078 0.000 0.795 123 G CA 0.188 45.313 45.100 0.042 0.000 0.920 123 G HN 0.621 nan 8.290 nan 0.000 0.715 124 S N -0.389 115.378 115.700 0.112 0.000 2.550 124 S HA 0.767 5.237 4.470 0.000 0.000 0.270 124 S C -0.725 173.968 174.600 0.154 0.000 1.145 124 S CA 0.159 58.461 58.200 0.170 0.000 0.852 124 S CB 1.924 65.315 63.200 0.318 0.000 1.119 124 S HN 1.614 nan 8.310 nan 0.000 0.465 125 S N 0.960 116.728 115.700 0.114 0.000 2.571 125 S HA 0.722 5.193 4.470 0.000 0.000 0.238 125 S C -3.080 171.539 174.600 0.031 0.000 1.153 125 S CA -0.764 57.473 58.200 0.062 0.000 1.141 125 S CB 0.612 63.838 63.200 0.043 0.000 1.133 125 S HN 0.671 nan 8.310 nan 0.000 0.464 126 P HA 0.625 nan 4.420 nan 0.000 0.286 126 P C -0.851 176.401 177.300 -0.081 0.000 1.292 126 P CA -0.892 62.158 63.100 -0.084 0.000 0.842 126 P CB 0.956 32.487 31.700 -0.281 0.000 1.207 127 S N -0.123 115.530 115.700 -0.078 0.000 2.415 127 S HA 0.332 4.802 4.470 0.000 0.000 0.313 127 S C -0.004 174.562 174.600 -0.057 0.000 1.067 127 S CA -0.576 57.595 58.200 -0.049 0.000 1.099 127 S CB -0.263 62.922 63.200 -0.024 0.000 0.991 127 S HN 0.166 nan 8.310 nan 0.000 0.491 128 V N 4.929 124.814 119.914 -0.048 0.000 2.432 128 V HA 0.351 4.471 4.120 0.000 0.000 0.275 128 V C -0.000 176.095 176.094 0.002 0.000 1.043 128 V CA -0.477 61.804 62.300 -0.031 0.000 0.925 128 V CB 0.848 32.642 31.823 -0.049 0.000 0.985 128 V HN 0.801 nan 8.190 nan 0.000 0.466 129 Q N 4.078 123.892 119.800 0.023 0.000 2.444 129 Q HA 0.445 4.786 4.340 0.000 0.000 0.251 129 Q C -1.493 174.549 176.000 0.069 0.000 0.939 129 Q CA -0.438 55.388 55.803 0.038 0.000 0.740 129 Q CB 1.800 30.552 28.738 0.023 0.000 1.308 129 Q HN 0.686 nan 8.270 nan 0.000 0.461 130 c N 2.185 120.847 118.600 0.103 0.000 2.355 130 c HA 0.606 5.176 4.570 0.000 0.000 0.332 130 c C 0.175 174.360 174.090 0.159 0.000 1.255 130 c CA -0.673 55.763 56.329 0.179 0.000 1.792 130 c CB 0.682 43.348 42.510 0.261 0.000 2.300 130 c HN 0.688 nan 8.230 nan 0.000 0.515 131 R N 1.847 122.393 120.500 0.078 0.000 2.562 131 R HA 0.532 4.872 4.340 0.000 0.000 0.298 131 R C -0.064 175.904 176.300 -0.554 0.000 0.961 131 R CA -0.114 55.907 56.100 -0.132 0.000 0.881 131 R CB 1.832 32.053 30.300 -0.130 0.000 1.159 131 R HN 0.886 nan 8.270 nan 0.000 0.450 132 S N 2.118 117.299 115.700 -0.866 0.000 2.596 132 S HA 0.126 4.597 4.470 0.000 0.000 0.260 132 S C -1.683 172.385 174.600 -0.888 0.000 1.336 132 S CA -1.013 56.211 58.200 -1.627 0.000 0.993 132 S CB 0.481 63.090 63.200 -0.985 0.000 0.923 132 S HN 0.403 nan 8.310 nan 0.000 0.567 133 P HA 0.021 nan 4.420 nan 0.000 0.234 133 P C 0.525 177.669 177.300 -0.260 0.000 1.167 133 P CA 0.632 63.502 63.100 -0.385 0.000 0.763 133 P CB 0.066 31.604 31.700 -0.270 0.000 0.835 134 R N -0.242 120.087 120.500 -0.284 0.000 2.978 134 R HA 0.291 4.631 4.340 0.000 0.000 0.298 134 R C 1.521 177.725 176.300 -0.160 0.000 1.296 134 R CA 0.235 56.226 56.100 -0.181 0.000 1.181 134 R CB -1.291 28.922 30.300 -0.146 0.000 1.348 134 R HN 0.198 nan 8.270 nan 0.000 0.585 135 G N 1.004 109.703 108.800 -0.169 0.000 2.494 135 G HA2 -0.398 3.562 3.960 0.000 0.000 0.252 135 G HA3 -0.398 3.562 3.960 0.000 0.000 0.252 135 G C 0.565 175.394 174.900 -0.118 0.000 1.025 135 G CA 1.021 46.046 45.100 -0.125 0.000 0.638 135 G HN 0.323 nan 8.290 nan 0.000 0.544 136 K N 1.886 122.210 120.400 -0.127 0.000 2.401 136 K HA 0.351 4.671 4.320 0.000 0.000 0.278 136 K C 0.344 176.896 176.600 -0.080 0.000 1.018 136 K CA -0.046 56.191 56.287 -0.083 0.000 0.981 136 K CB 0.372 32.841 32.500 -0.053 0.000 0.933 136 K HN 0.621 nan 8.250 nan 0.000 0.477 137 N N 3.592 122.278 118.700 -0.024 0.000 2.265 137 N HA 0.428 5.168 4.740 0.000 0.000 0.300 137 N C -1.120 174.417 175.510 0.046 0.000 1.148 137 N CA -0.706 52.351 53.050 0.013 0.000 0.772 137 N CB 0.945 39.434 38.487 0.002 0.000 1.434 137 N HN 0.482 nan 8.380 nan 0.000 0.481 138 I N -0.783 119.835 120.570 0.079 0.000 2.447 138 I HA 0.450 4.620 4.170 0.000 0.000 0.287 138 I C -0.859 175.292 176.117 0.057 0.000 1.023 138 I CA -0.923 60.422 61.300 0.076 0.000 1.083 138 I CB 1.713 39.778 38.000 0.108 0.000 1.245 138 I HN 0.377 nan 8.210 nan 0.000 0.434 139 Q N 4.357 124.178 119.800 0.035 0.000 2.241 139 Q HA 0.966 5.306 4.340 0.000 0.000 0.262 139 Q C 0.071 176.078 176.000 0.013 0.000 1.014 139 Q CA -0.780 55.035 55.803 0.021 0.000 0.885 139 Q CB 2.265 31.011 28.738 0.014 0.000 1.311 139 Q HN 0.933 nan 8.270 nan 0.000 0.461 140 G N -1.394 107.408 108.800 0.003 0.000 2.570 140 G HA2 0.498 4.458 3.960 0.000 0.000 0.310 140 G HA3 0.498 4.458 3.960 0.000 0.000 0.310 140 G C -0.587 174.306 174.900 -0.012 0.000 1.266 140 G CA -0.332 44.765 45.100 -0.004 0.000 0.825 140 G HN 0.694 nan 8.290 nan 0.000 0.483 141 G N -1.461 107.331 108.800 -0.014 0.000 3.040 141 G HA2 0.447 4.407 3.960 0.000 0.000 0.214 141 G HA3 0.447 4.407 3.960 0.000 0.000 0.214 141 G C 0.611 175.501 174.900 -0.017 0.000 1.093 141 G CA 1.050 46.141 45.100 -0.016 0.000 0.931 141 G HN 0.645 nan 8.290 nan 0.000 0.632 142 K N -1.255 119.134 120.400 -0.019 0.000 3.074 142 K HA 0.073 4.394 4.320 0.000 0.000 0.199 142 K C -0.570 176.014 176.600 -0.027 0.000 2.101 142 K CA 0.383 56.660 56.287 -0.017 0.000 1.479 142 K CB 0.615 33.114 32.500 -0.002 0.000 2.392 142 K HN 0.127 nan 8.250 nan 0.000 0.591 143 T N 2.056 116.597 114.554 -0.022 0.000 2.779 143 T HA 0.548 4.898 4.350 0.000 0.000 0.280 143 T C -0.799 173.886 174.700 -0.024 0.000 0.987 143 T CA -0.502 61.581 62.100 -0.027 0.000 0.966 143 T CB 1.869 70.724 68.868 -0.023 0.000 0.933 143 T HN -0.061 nan 8.240 nan 0.000 0.442 144 L N 1.763 122.966 121.223 -0.033 0.000 2.335 144 L HA 0.874 5.215 4.340 0.000 0.000 0.268 144 L C 0.152 177.003 176.870 -0.032 0.000 1.016 144 L CA -0.132 54.693 54.840 -0.024 0.000 0.805 144 L CB 2.024 44.068 42.059 -0.025 0.000 1.311 144 L HN 0.772 nan 8.230 nan 0.000 0.456 145 S N -0.340 115.347 115.700 -0.021 0.000 2.697 145 S HA 0.516 4.987 4.470 0.000 0.000 0.313 145 S C -1.868 172.733 174.600 0.001 0.000 0.954 145 S CA -0.657 57.528 58.200 -0.025 0.000 0.831 145 S CB 0.635 63.822 63.200 -0.021 0.000 1.030 145 S HN 0.312 nan 8.310 nan 0.000 0.466 146 V N 3.955 123.870 119.914 0.002 0.000 2.448 146 V HA 0.508 4.628 4.120 0.000 0.000 0.295 146 V C 1.019 177.125 176.094 0.021 0.000 1.025 146 V CA -0.588 61.736 62.300 0.039 0.000 0.859 146 V CB 1.459 33.333 31.823 0.084 0.000 0.988 146 V HN 0.854 nan 8.190 nan 0.000 0.431 147 S N 2.580 118.296 115.700 0.027 0.000 2.446 147 S HA 0.041 4.512 4.470 0.000 0.000 0.225 147 S C 0.561 175.173 174.600 0.020 0.000 1.016 147 S CA 0.565 58.776 58.200 0.018 0.000 0.943 147 S CB -0.033 63.177 63.200 0.016 0.000 0.786 147 S HN 0.812 nan 8.310 nan 0.000 0.508 148 Q N 0.703 120.523 119.800 0.033 0.000 2.269 148 Q HA 0.430 4.770 4.340 0.000 0.000 0.263 148 Q C -1.823 174.210 176.000 0.055 0.000 0.983 148 Q CA -0.300 55.524 55.803 0.035 0.000 0.777 148 Q CB 1.376 30.132 28.738 0.030 0.000 1.273 148 Q HN 0.045 nan 8.270 nan 0.000 0.440 149 L N 2.684 123.938 121.223 0.052 0.000 2.290 149 L HA 0.402 4.742 4.340 0.000 0.000 0.284 149 L C 0.280 177.190 176.870 0.067 0.000 1.078 149 L CA 0.323 55.209 54.840 0.078 0.000 0.815 149 L CB 1.135 43.231 42.059 0.061 0.000 1.162 149 L HN 0.701 nan 8.230 nan 0.000 0.435 150 E N 1.667 121.915 120.200 0.080 0.000 2.280 150 E HA 0.233 4.583 4.350 0.000 0.000 0.261 150 E C 0.666 177.301 176.600 0.059 0.000 1.088 150 E CA -0.633 55.800 56.400 0.055 0.000 0.915 150 E CB 1.169 30.896 29.700 0.044 0.000 1.141 150 E HN 0.433 nan 8.360 nan 0.000 0.433 151 L N 1.418 122.665 121.223 0.040 0.000 2.465 151 L HA -0.094 4.246 4.340 0.000 0.000 0.224 151 L C 0.994 177.886 176.870 0.036 0.000 1.145 151 L CA 0.857 55.719 54.840 0.037 0.000 0.834 151 L CB -0.016 42.058 42.059 0.025 0.000 0.944 151 L HN 0.394 nan 8.230 nan 0.000 0.451 152 Q N -0.334 119.484 119.800 0.031 0.000 2.294 152 Q HA 0.037 4.377 4.340 0.000 0.000 0.256 152 Q C 0.073 176.083 176.000 0.016 0.000 0.907 152 Q CA 0.288 56.096 55.803 0.009 0.000 0.954 152 Q CB 0.023 28.758 28.738 -0.005 0.000 1.102 152 Q HN 0.205 nan 8.270 nan 0.000 0.429 153 D N -2.094 118.355 120.400 0.082 0.000 2.345 153 D HA 0.063 4.704 4.640 0.000 0.000 0.290 153 D C -0.134 176.357 176.300 0.318 0.000 1.107 153 D CA 0.115 54.244 54.000 0.216 0.000 0.836 153 D CB 0.498 41.527 40.800 0.381 0.000 1.406 153 D HN 0.025 nan 8.370 nan 0.000 0.532 154 S N 0.248 116.045 115.700 0.162 0.000 2.572 154 S HA 0.490 4.961 4.470 0.000 0.000 0.267 154 S C 1.102 175.771 174.600 0.114 0.000 1.361 154 S CA 0.610 58.888 58.200 0.131 0.000 1.009 154 S CB 1.166 64.400 63.200 0.057 0.000 0.888 154 S HN 0.496 nan 8.310 nan 0.000 0.553 155 G N 0.298 109.162 108.800 0.107 0.000 2.348 155 G HA2 0.089 4.049 3.960 0.000 0.000 0.199 155 G HA3 0.089 4.049 3.960 0.000 0.000 0.199 155 G C -0.878 174.108 174.900 0.143 0.000 1.235 155 G CA -0.270 44.873 45.100 0.072 0.000 1.264 155 G HN 0.935 nan 8.290 nan 0.000 0.543 156 T N 0.783 115.416 114.554 0.132 0.000 3.143 156 T HA 0.521 4.871 4.350 0.000 0.000 0.312 156 T C -1.238 173.556 174.700 0.156 0.000 0.986 156 T CA -0.235 61.978 62.100 0.189 0.000 1.024 156 T CB 0.975 69.898 68.868 0.092 0.000 1.030 156 T HN 0.538 nan 8.240 nan 0.000 0.448 157 W N 2.192 123.496 121.300 0.006 0.000 2.313 157 W HA 0.536 5.196 4.660 0.000 0.000 0.328 157 W C 0.423 176.958 176.519 0.028 0.000 1.197 157 W CA -0.379 56.974 57.345 0.012 0.000 1.235 157 W CB 0.676 30.141 29.460 0.008 0.000 1.158 157 W HN 0.366 nan 8.180 nan 0.000 0.578 158 T N 2.406 117.087 114.554 0.212 0.000 2.815 158 T HA 0.358 4.708 4.350 0.000 0.000 0.289 158 T C -1.044 173.757 174.700 0.167 0.000 1.000 158 T CA -0.566 61.625 62.100 0.152 0.000 0.958 158 T CB 0.382 69.290 68.868 0.066 0.000 0.944 158 T HN 0.304 nan 8.240 nan 0.000 0.442 159 c N 4.185 122.901 118.600 0.193 0.000 2.251 159 c HA 0.551 5.121 4.570 0.000 0.000 0.323 159 c C 0.847 175.040 174.090 0.171 0.000 1.241 159 c CA -0.877 55.560 56.329 0.180 0.000 1.601 159 c CB -0.515 42.102 42.510 0.177 0.000 2.251 159 c HN 0.896 nan 8.230 nan 0.000 0.488 160 T N 2.719 117.335 114.554 0.104 0.000 2.744 160 T HA 0.468 4.818 4.350 0.000 0.000 0.291 160 T C -0.065 174.662 174.700 0.044 0.000 0.957 160 T CA -0.410 61.731 62.100 0.068 0.000 1.002 160 T CB 0.998 69.889 68.868 0.037 0.000 0.919 160 T HN 0.386 nan 8.240 nan 0.000 0.468 161 V N 4.837 124.770 119.914 0.033 0.000 2.435 161 V HA 0.507 4.627 4.120 0.000 0.000 0.290 161 V C -0.346 175.695 176.094 -0.089 0.000 1.030 161 V CA -0.815 61.442 62.300 -0.072 0.000 0.881 161 V CB 1.193 32.922 31.823 -0.156 0.000 0.983 161 V HN 0.714 nan 8.190 nan 0.000 0.445 162 L N 4.805 125.969 121.223 -0.097 0.000 2.365 162 L HA 0.724 5.064 4.340 0.000 0.000 0.273 162 L C -0.269 176.581 176.870 -0.033 0.000 1.000 162 L CA -0.036 54.779 54.840 -0.043 0.000 0.819 162 L CB 1.910 43.959 42.059 -0.016 0.000 1.284 162 L HN 0.659 nan 8.230 nan 0.000 0.418 163 Q N 0.399 120.216 119.800 0.028 0.000 2.882 163 Q HA 0.453 4.794 4.340 0.000 0.000 0.315 163 Q C -1.037 175.007 176.000 0.073 0.000 1.004 163 Q CA -0.982 54.869 55.803 0.080 0.000 0.777 163 Q CB 1.457 30.304 28.738 0.182 0.000 1.506 163 Q HN 0.611 nan 8.270 nan 0.000 0.489 164 N N 2.765 121.515 118.700 0.082 0.000 2.106 164 N HA -0.243 4.497 4.740 0.000 0.000 0.284 164 N C 0.058 175.603 175.510 0.058 0.000 1.388 164 N CA 1.364 54.452 53.050 0.064 0.000 0.944 164 N CB -0.342 38.183 38.487 0.064 0.000 1.333 164 N HN 0.780 nan 8.380 nan 0.000 0.489 165 Q N -1.003 118.823 119.800 0.044 0.000 1.931 165 Q HA -0.491 3.849 4.340 0.000 0.000 0.157 165 Q C -0.477 175.546 176.000 0.038 0.000 2.289 165 Q CA 2.094 57.918 55.803 0.036 0.000 1.078 165 Q CB -1.016 27.742 28.738 0.032 0.000 1.101 165 Q HN 0.486 nan 8.270 nan 0.000 0.694 166 K N 2.293 122.723 120.400 0.051 0.000 2.234 166 K HA 0.243 4.564 4.320 0.000 0.000 0.251 166 K C -0.354 176.276 176.600 0.050 0.000 1.011 166 K CA 1.024 57.343 56.287 0.054 0.000 0.889 166 K CB 0.539 33.082 32.500 0.071 0.000 1.011 166 K HN 0.471 nan 8.250 nan 0.000 0.505 167 K N -2.035 118.391 120.400 0.043 0.000 2.578 167 K HA 0.491 4.811 4.320 0.000 0.000 0.269 167 K C -1.700 174.909 176.600 0.015 0.000 0.941 167 K CA -1.010 55.293 56.287 0.026 0.000 0.847 167 K CB 1.349 33.855 32.500 0.011 0.000 1.397 167 K HN 0.162 nan 8.250 nan 0.000 0.422 168 V N 0.640 120.555 119.914 0.002 0.000 2.555 168 V HA 0.472 4.592 4.120 0.000 0.000 0.302 168 V C -0.549 175.495 176.094 -0.084 0.000 1.038 168 V CA -0.732 61.528 62.300 -0.067 0.000 0.887 168 V CB 1.488 33.276 31.823 -0.059 0.000 0.991 168 V HN 0.850 nan 8.190 nan 0.000 0.434 169 E N 2.481 122.593 120.200 -0.148 0.000 2.158 169 E HA 0.593 4.944 4.350 0.000 0.000 0.271 169 E C -1.763 174.746 176.600 -0.152 0.000 0.911 169 E CA -0.463 55.897 56.400 -0.068 0.000 0.767 169 E CB 1.786 31.468 29.700 -0.030 0.000 1.120 169 E HN 0.571 nan 8.360 nan 0.000 0.405 170 F N 2.039 122.011 119.950 0.037 0.000 2.492 170 F HA 0.455 4.983 4.527 0.000 0.000 0.327 170 F C 0.143 175.977 175.800 0.057 0.000 1.079 170 F CA -0.638 57.389 58.000 0.044 0.000 0.967 170 F CB 1.675 40.699 39.000 0.040 0.000 1.169 170 F HN 0.109 nan 8.300 nan 0.000 0.472 171 K N 4.351 124.903 120.400 0.252 0.000 2.507 171 K HA 0.596 4.916 4.320 0.000 0.000 0.252 171 K C -1.423 175.279 176.600 0.171 0.000 0.943 171 K CA -0.554 55.844 56.287 0.185 0.000 0.808 171 K CB 1.817 34.390 32.500 0.122 0.000 1.142 171 K HN 0.416 nan 8.250 nan 0.000 0.426 172 I N 0.282 120.959 120.570 0.177 0.000 2.569 172 I HA 0.472 4.642 4.170 0.000 0.000 0.296 172 I C -0.933 175.266 176.117 0.136 0.000 1.028 172 I CA -0.908 60.457 61.300 0.109 0.000 1.082 172 I CB 1.974 39.978 38.000 0.006 0.000 1.264 172 I HN 0.463 nan 8.210 nan 0.000 0.429 173 D N 6.334 126.776 120.400 0.070 0.000 2.303 173 D HA 0.489 5.130 4.640 0.000 0.000 0.236 173 D C -0.233 176.049 176.300 -0.030 0.000 1.068 173 D CA -0.255 53.788 54.000 0.072 0.000 0.830 173 D CB 2.753 43.573 40.800 0.033 0.000 1.109 173 D HN 0.233 nan 8.370 nan 0.000 0.496 174 I N 1.523 122.089 120.570 -0.005 0.000 2.377 174 I HA 0.215 4.386 4.170 0.000 0.000 0.293 174 I C 0.195 176.260 176.117 -0.086 0.000 0.987 174 I CA -1.031 60.207 61.300 -0.104 0.000 1.185 174 I CB 1.606 39.511 38.000 -0.159 0.000 1.341 174 I HN 0.060 nan 8.210 nan 0.000 0.455 175 V N 7.116 126.892 119.914 -0.230 0.000 2.304 175 V HA 0.209 4.330 4.120 0.000 0.000 0.269 175 V C 0.278 176.332 176.094 -0.066 0.000 1.036 175 V CA -0.618 61.551 62.300 -0.219 0.000 0.840 175 V CB 1.656 33.136 31.823 -0.570 0.000 1.036 175 V HN 0.452 nan 8.190 nan 0.000 0.466 176 V N 6.980 126.893 119.914 -0.001 0.000 2.322 176 V HA 0.214 4.334 4.120 0.000 0.000 0.258 176 V C 0.148 176.258 176.094 0.028 0.000 1.074 176 V CA -0.302 62.015 62.300 0.028 0.000 0.909 176 V CB 1.121 32.977 31.823 0.055 0.000 1.090 176 V HN 0.519 nan 8.190 nan 0.000 0.486 177 L N 6.142 127.385 121.223 0.033 0.000 2.385 177 L HA 0.448 4.788 4.340 0.000 0.000 0.281 177 L C 0.923 177.811 176.870 0.030 0.000 1.106 177 L CA 0.421 55.284 54.840 0.038 0.000 0.856 177 L CB 0.393 42.486 42.059 0.055 0.000 1.186 177 L HN 0.674 nan 8.230 nan 0.000 0.453 178 A N 0.000 122.836 122.820 0.027 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.050 52.037 0.022 0.000 0.836 178 A CB 0.000 19.012 19.000 0.019 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486