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 1cdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKSPSK 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 0.000 176.629 176.600 0.049 0.000 0.988 1 K CA 0.000 56.310 56.287 0.039 0.000 0.838 1 K CB 0.000 32.524 32.500 0.040 0.000 1.064 2 K N 1.747 122.182 120.400 0.058 0.000 2.382 2 K HA 0.275 4.595 4.320 0.000 0.000 0.275 2 K C -1.207 175.439 176.600 0.078 0.000 1.009 2 K CA -0.295 56.032 56.287 0.067 0.000 0.970 2 K CB 0.871 33.416 32.500 0.075 0.000 0.934 2 K HN 0.267 nan 8.250 nan 0.000 0.479 3 V N 4.640 124.597 119.914 0.072 0.000 2.604 3 V HA 0.415 4.535 4.120 0.000 0.000 0.305 3 V C -0.844 175.293 176.094 0.071 0.000 1.043 3 V CA -0.849 61.496 62.300 0.074 0.000 0.888 3 V CB 1.959 33.825 31.823 0.072 0.000 0.995 3 V HN 0.596 nan 8.190 nan 0.000 0.429 4 V N 5.627 125.581 119.914 0.066 0.000 2.638 4 V HA 0.504 4.625 4.120 0.000 0.000 0.306 4 V C -1.003 175.111 176.094 0.034 0.000 1.052 4 V CA -0.639 61.692 62.300 0.051 0.000 0.885 4 V CB 1.953 33.804 31.823 0.047 0.000 0.999 4 V HN 0.547 nan 8.190 nan 0.000 0.424 5 L N 3.931 125.179 121.223 0.042 0.000 2.309 5 L HA 0.914 5.254 4.340 0.000 0.000 0.282 5 L C 0.633 177.509 176.870 0.011 0.000 1.036 5 L CA 0.258 55.124 54.840 0.044 0.000 0.806 5 L CB 1.409 43.557 42.059 0.149 0.000 1.220 5 L HN 0.791 nan 8.230 nan 0.000 0.429 6 G N 1.644 110.434 108.800 -0.016 0.000 2.605 6 G HA2 0.695 4.655 3.960 0.000 0.000 0.296 6 G HA3 0.695 4.655 3.960 0.000 0.000 0.296 6 G C -1.195 173.707 174.900 0.004 0.000 1.304 6 G CA -0.562 44.522 45.100 -0.026 0.000 0.941 6 G HN 0.339 nan 8.290 nan 0.000 0.475 7 K N 0.859 121.249 120.400 -0.017 0.000 2.138 7 K HA 0.354 4.675 4.320 0.000 0.000 0.263 7 K C 0.346 177.004 176.600 0.096 0.000 0.965 7 K CA -0.828 55.487 56.287 0.047 0.000 0.868 7 K CB 1.604 34.038 32.500 -0.111 0.000 1.083 7 K HN 0.423 nan 8.250 nan 0.000 0.443 8 K N 1.380 121.891 120.400 0.186 0.000 2.511 8 K HA -0.049 4.271 4.320 0.000 0.000 0.280 8 K C 0.597 177.253 176.600 0.094 0.000 1.008 8 K CA 1.588 57.951 56.287 0.127 0.000 1.050 8 K CB -0.044 32.545 32.500 0.149 0.000 0.889 8 K HN 0.764 nan 8.250 nan 0.000 0.484 9 G N 3.465 112.297 108.800 0.054 0.000 2.267 9 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 9 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 9 G C 0.059 174.972 174.900 0.022 0.000 0.998 9 G CA 0.582 45.704 45.100 0.038 0.000 0.620 9 G HN 0.702 nan 8.290 nan 0.000 0.529 10 D N 0.089 120.499 120.400 0.017 0.000 2.506 10 D HA 0.662 5.302 4.640 0.000 0.000 0.272 10 D C 0.639 176.927 176.300 -0.021 0.000 1.214 10 D CA 0.412 54.409 54.000 -0.006 0.000 1.067 10 D CB 0.602 41.390 40.800 -0.020 0.000 1.117 10 D HN 0.081 nan 8.370 nan 0.000 0.578 11 T N -0.175 114.360 114.554 -0.032 0.000 2.888 11 T HA 0.648 4.998 4.350 0.000 0.000 0.284 11 T C -0.630 174.036 174.700 -0.057 0.000 1.017 11 T CA -0.594 61.478 62.100 -0.046 0.000 1.022 11 T CB 1.341 70.183 68.868 -0.042 0.000 1.013 11 T HN 0.014 nan 8.240 nan 0.000 0.465 12 V N 1.789 121.656 119.914 -0.078 0.000 3.007 12 V HA 0.563 4.683 4.120 0.000 0.000 0.311 12 V C -0.646 175.381 176.094 -0.111 0.000 1.120 12 V CA -0.951 61.299 62.300 -0.083 0.000 0.980 12 V CB 2.250 34.022 31.823 -0.084 0.000 1.033 12 V HN 0.920 nan 8.190 nan 0.000 0.429 13 E N 2.811 122.954 120.200 -0.095 0.000 2.216 13 E HA 0.597 4.947 4.350 0.000 0.000 0.260 13 E C -1.672 174.873 176.600 -0.093 0.000 0.880 13 E CA -0.577 55.759 56.400 -0.107 0.000 0.765 13 E CB 1.420 31.081 29.700 -0.064 0.000 1.174 13 E HN 0.625 nan 8.360 nan 0.000 0.417 14 L N 3.335 124.462 121.223 -0.161 0.000 2.292 14 L HA 0.363 4.704 4.340 0.000 0.000 0.284 14 L C 0.654 177.587 176.870 0.105 0.000 1.065 14 L CA -0.620 54.190 54.840 -0.049 0.000 0.806 14 L CB 1.603 43.576 42.059 -0.144 0.000 1.175 14 L HN 0.497 nan 8.230 nan 0.000 0.431 15 T N 1.623 116.295 114.554 0.196 0.000 2.909 15 T HA 0.320 4.671 4.350 0.000 0.000 0.289 15 T C -0.719 174.197 174.700 0.359 0.000 1.005 15 T CA -0.192 62.049 62.100 0.234 0.000 1.084 15 T CB 0.664 69.608 68.868 0.126 0.000 0.975 15 T HN 0.701 nan 8.240 nan 0.000 0.509 16 c N 4.631 123.422 118.600 0.318 0.000 2.781 16 c HA 0.594 5.164 4.570 0.000 0.000 0.348 16 c C -0.363 173.845 174.090 0.197 0.000 1.051 16 c CA -0.461 56.011 56.329 0.238 0.000 1.347 16 c CB -0.325 42.326 42.510 0.236 0.000 1.846 16 c HN 0.965 nan 8.230 nan 0.000 0.473 17 T N 4.699 119.325 114.554 0.121 0.000 2.797 17 T HA 0.702 5.052 4.350 0.000 0.000 0.279 17 T C 0.486 175.247 174.700 0.101 0.000 0.991 17 T CA -0.062 62.090 62.100 0.087 0.000 0.979 17 T CB 1.686 70.579 68.868 0.041 0.000 0.943 17 T HN 0.957 nan 8.240 nan 0.000 0.444 18 A N 2.338 125.244 122.820 0.143 0.000 2.275 18 A HA 0.785 5.105 4.320 0.000 0.000 0.282 18 A C 1.007 178.625 177.584 0.057 0.000 1.275 18 A CA -0.302 51.808 52.037 0.122 0.000 0.842 18 A CB 0.251 19.375 19.000 0.205 0.000 1.280 18 A HN 0.773 nan 8.150 nan 0.000 0.508 19 S N -1.859 113.865 115.700 0.040 0.000 3.552 19 S HA 0.064 4.534 4.470 0.000 0.000 0.251 19 S C 0.652 175.264 174.600 0.020 0.000 1.119 19 S CA 0.146 58.359 58.200 0.021 0.000 0.830 19 S CB -0.406 62.800 63.200 0.010 0.000 0.946 19 S HN 0.862 nan 8.310 nan 0.000 0.470 20 Q N 2.892 122.702 119.800 0.017 0.000 2.700 20 Q HA 0.150 4.490 4.340 0.000 0.000 0.232 20 Q C -0.073 175.942 176.000 0.026 0.000 1.110 20 Q CA 0.136 55.947 55.803 0.014 0.000 1.026 20 Q CB 0.011 28.750 28.738 0.002 0.000 1.311 20 Q HN 0.268 nan 8.270 nan 0.000 0.583 21 K N 0.981 121.394 120.400 0.022 0.000 2.547 21 K HA -0.151 4.170 4.320 0.000 0.000 0.275 21 K C -0.528 176.101 176.600 0.048 0.000 1.001 21 K CA 0.556 56.860 56.287 0.028 0.000 1.111 21 K CB 0.323 32.836 32.500 0.023 0.000 0.832 21 K HN 0.404 nan 8.250 nan 0.000 0.485 22 K N 2.858 123.285 120.400 0.045 0.000 2.511 22 K HA -0.092 4.228 4.320 0.000 0.000 0.280 22 K C -0.117 176.538 176.600 0.092 0.000 1.008 22 K CA 0.687 57.008 56.287 0.057 0.000 1.050 22 K CB 0.413 32.928 32.500 0.026 0.000 0.889 22 K HN 0.795 nan 8.250 nan 0.000 0.484 23 S N 2.224 118.015 115.700 0.152 0.000 3.314 23 S HA -0.144 4.326 4.470 0.000 0.000 0.833 23 S C -0.234 174.505 174.600 0.232 0.000 1.013 23 S CA 0.327 58.680 58.200 0.256 0.000 1.246 23 S CB -0.425 62.888 63.200 0.187 0.000 1.104 23 S HN 0.540 nan 8.310 nan 0.000 0.378 24 I N 2.454 123.181 120.570 0.261 0.000 3.747 24 I HA 0.351 4.521 4.170 0.000 0.000 0.292 24 I C -0.038 176.087 176.117 0.014 0.000 1.173 24 I CA -0.812 60.545 61.300 0.095 0.000 1.233 24 I CB -0.114 37.897 38.000 0.018 0.000 1.254 24 I HN 0.513 nan 8.210 nan 0.000 0.419 25 Q N 2.047 121.800 119.800 -0.077 0.000 2.314 25 Q HA 0.477 4.817 4.340 0.000 0.000 0.258 25 Q C -1.082 174.753 176.000 -0.274 0.000 0.954 25 Q CA 0.196 55.914 55.803 -0.141 0.000 0.890 25 Q CB 1.174 29.834 28.738 -0.131 0.000 1.210 25 Q HN 0.473 nan 8.270 nan 0.000 0.410 26 F N 0.408 120.050 119.950 -0.514 0.000 2.713 26 F HA 0.649 5.176 4.527 0.000 0.000 0.311 26 F C -1.606 173.966 175.800 -0.380 0.000 1.141 26 F CA -1.040 56.556 58.000 -0.673 0.000 0.939 26 F CB 1.406 39.715 39.000 -1.150 0.000 1.325 26 F HN 0.656 nan 8.300 nan 0.000 0.453 27 H N -1.431 117.304 119.070 -0.559 0.000 3.060 27 H HA 0.486 5.042 4.556 0.000 0.000 0.330 27 H C -2.652 172.579 175.328 -0.160 0.000 1.305 27 H CA -1.952 53.795 56.048 -0.501 0.000 1.209 27 H CB 0.373 29.923 29.762 -0.353 0.000 1.913 27 H HN 0.875 nan 8.280 nan 0.000 0.534 28 W N 1.684 123.091 121.300 0.177 0.000 2.551 28 W HA 0.734 5.394 4.660 0.000 0.000 0.330 28 W C -0.342 176.243 176.519 0.109 0.000 1.063 28 W CA -0.482 56.987 57.345 0.207 0.000 1.222 28 W CB 2.049 31.630 29.460 0.202 0.000 1.349 28 W HN 0.575 nan 8.180 nan 0.000 0.536 29 K N 2.279 122.902 120.400 0.372 0.000 2.482 29 K HA 0.286 4.607 4.320 0.000 0.000 0.257 29 K C -0.265 176.494 176.600 0.266 0.000 0.969 29 K CA -1.112 55.296 56.287 0.202 0.000 0.842 29 K CB 1.988 34.515 32.500 0.046 0.000 1.359 29 K HN 0.517 nan 8.250 nan 0.000 0.441 30 N N -0.453 118.328 118.700 0.135 0.000 2.448 30 N HA 0.116 4.856 4.740 0.000 0.000 0.274 30 N C 0.400 175.864 175.510 -0.077 0.000 1.239 30 N CA -0.179 52.840 53.050 -0.052 0.000 0.982 30 N CB 0.933 39.358 38.487 -0.104 0.000 1.199 30 N HN 0.412 nan 8.380 nan 0.000 0.576 31 S N 0.025 115.628 115.700 -0.162 0.000 2.390 31 S HA -0.254 4.216 4.470 0.000 0.000 0.234 31 S C 0.862 175.429 174.600 -0.054 0.000 1.063 31 S CA 1.783 59.925 58.200 -0.097 0.000 1.108 31 S CB -0.887 62.247 63.200 -0.110 0.000 0.975 31 S HN 0.852 nan 8.310 nan 0.000 0.442 32 N N 1.630 120.298 118.700 -0.053 0.000 3.331 32 N HA 0.063 4.803 4.740 0.000 0.000 0.303 32 N C -0.796 174.696 175.510 -0.029 0.000 1.326 32 N CA -0.128 52.901 53.050 -0.035 0.000 1.207 32 N CB 0.265 38.733 38.487 -0.032 0.000 1.477 32 N HN 0.125 nan 8.380 nan 0.000 0.541 33 Q N 0.053 119.837 119.800 -0.027 0.000 2.374 33 Q HA -0.189 4.151 4.340 0.000 0.000 0.281 33 Q C -0.257 175.715 176.000 -0.047 0.000 1.154 33 Q CA 0.924 56.705 55.803 -0.035 0.000 0.926 33 Q CB -1.409 27.308 28.738 -0.035 0.000 1.308 33 Q HN 0.735 nan 8.270 nan 0.000 0.520 34 I N 1.211 121.764 120.570 -0.029 0.000 2.291 34 I HA 0.113 4.283 4.170 0.000 0.000 0.292 34 I C 0.859 176.964 176.117 -0.020 0.000 1.064 34 I CA -0.577 60.708 61.300 -0.025 0.000 1.269 34 I CB 0.686 38.683 38.000 -0.006 0.000 1.418 34 I HN -0.103 nan 8.210 nan 0.000 0.485 35 K N 5.713 126.069 120.400 -0.074 0.000 2.524 35 K HA 0.081 4.401 4.320 0.000 0.000 0.279 35 K C 0.483 177.083 176.600 -0.001 0.000 0.993 35 K CA 0.594 56.823 56.287 -0.096 0.000 1.030 35 K CB 0.716 33.116 32.500 -0.166 0.000 0.891 35 K HN 0.534 nan 8.250 nan 0.000 0.488 36 I N 3.652 124.260 120.570 0.064 0.000 3.136 36 I HA 0.104 4.274 4.170 0.000 0.000 0.262 36 I C 0.268 176.432 176.117 0.079 0.000 1.132 36 I CA -0.035 61.323 61.300 0.097 0.000 1.450 36 I CB 0.047 38.145 38.000 0.164 0.000 1.315 36 I HN 0.539 nan 8.210 nan 0.000 0.460 37 L N -1.257 120.031 121.223 0.108 0.000 2.838 37 L HA 0.847 5.187 4.340 0.000 0.000 0.266 37 L C -0.990 175.859 176.870 -0.035 0.000 1.040 37 L CA -0.413 54.472 54.840 0.075 0.000 0.906 37 L CB 1.447 43.594 42.059 0.147 0.000 1.501 37 L HN 0.199 nan 8.230 nan 0.000 0.407 38 G N 0.624 109.299 108.800 -0.209 0.000 2.494 38 G HA2 0.292 4.252 3.960 0.000 0.000 0.308 38 G HA3 0.292 4.252 3.960 0.000 0.000 0.308 38 G C -1.867 172.722 174.900 -0.517 0.000 1.263 38 G CA -0.281 44.353 45.100 -0.777 0.000 0.840 38 G HN 1.104 nan 8.290 nan 0.000 0.479 39 N N -0.708 117.661 118.700 -0.552 0.000 2.443 39 N HA 0.578 5.318 4.740 0.000 0.000 0.293 39 N C -1.181 174.360 175.510 0.051 0.000 1.159 39 N CA -0.529 52.483 53.050 -0.063 0.000 0.904 39 N CB 2.672 41.137 38.487 -0.037 0.000 1.214 39 N HN 0.442 nan 8.380 nan 0.000 0.513 40 Q N 0.550 120.482 119.800 0.219 0.000 2.558 40 Q HA 0.429 4.770 4.340 0.000 0.000 0.252 40 Q C 0.514 176.718 176.000 0.340 0.000 1.015 40 Q CA 0.219 56.145 55.803 0.205 0.000 0.720 40 Q CB 0.379 29.229 28.738 0.187 0.000 1.215 40 Q HN 1.014 nan 8.270 nan 0.000 0.500 41 G N 1.773 110.717 108.800 0.240 0.000 2.602 41 G HA2 -0.351 3.609 3.960 0.000 0.000 0.310 41 G HA3 -0.351 3.609 3.960 0.000 0.000 0.310 41 G C 0.699 175.741 174.900 0.236 0.000 1.183 41 G CA 0.382 45.629 45.100 0.245 0.000 0.979 41 G HN 0.604 nan 8.290 nan 0.000 0.545 42 S N 1.054 116.804 115.700 0.083 0.000 2.556 42 S HA 0.519 4.989 4.470 0.000 0.000 0.216 42 S C 0.030 174.465 174.600 -0.275 0.000 0.970 42 S CA 0.443 58.521 58.200 -0.202 0.000 0.912 42 S CB -0.139 62.708 63.200 -0.589 0.000 0.790 42 S HN 0.392 nan 8.310 nan 0.000 0.504 43 F N 0.351 120.497 119.950 0.327 0.000 2.594 43 F HA 0.657 5.184 4.527 0.000 0.000 0.335 43 F C -0.243 175.839 175.800 0.471 0.000 1.058 43 F CA -1.627 56.554 58.000 0.301 0.000 0.981 43 F CB 0.460 39.557 39.000 0.161 0.000 1.289 43 F HN -0.155 nan 8.300 nan 0.000 0.490 44 L N 1.264 122.860 121.223 0.622 0.000 2.343 44 L HA 0.767 5.107 4.340 0.000 0.000 0.275 44 L C -0.171 176.891 176.870 0.320 0.000 1.056 44 L CA 0.076 55.261 54.840 0.575 0.000 0.804 44 L CB 1.513 43.886 42.059 0.523 0.000 1.203 44 L HN 0.782 nan 8.230 nan 0.000 0.440 45 T N 0.880 115.569 114.554 0.225 0.000 2.928 45 T HA 0.520 4.870 4.350 0.000 0.000 0.296 45 T C -0.811 173.943 174.700 0.091 0.000 1.000 45 T CA -0.958 61.215 62.100 0.122 0.000 0.989 45 T CB 1.018 69.931 68.868 0.075 0.000 1.005 45 T HN 0.602 nan 8.240 nan 0.000 0.442 46 K N 2.636 123.081 120.400 0.076 0.000 2.213 46 K HA 0.564 4.884 4.320 0.000 0.000 0.270 46 K C 0.595 177.214 176.600 0.032 0.000 1.002 46 K CA -0.751 55.572 56.287 0.059 0.000 0.868 46 K CB 1.757 34.293 32.500 0.060 0.000 1.093 46 K HN 0.850 nan 8.250 nan 0.000 0.454 47 S N 2.028 117.741 115.700 0.021 0.000 2.624 47 S HA 0.303 4.773 4.470 0.000 0.000 0.263 47 S C -2.270 172.338 174.600 0.012 0.000 1.287 47 S CA -1.124 57.081 58.200 0.007 0.000 0.990 47 S CB 0.453 63.650 63.200 -0.006 0.000 0.950 47 S HN 0.308 nan 8.310 nan 0.000 0.561 48 P HA 0.238 nan 4.420 nan 0.000 0.225 48 P C -0.287 177.020 177.300 0.013 0.000 1.813 48 P CA -0.398 62.708 63.100 0.009 0.000 1.013 48 P CB -0.371 31.331 31.700 0.004 0.000 1.961 49 S N 0.212 115.925 115.700 0.021 0.000 2.681 49 S HA 0.321 4.791 4.470 0.000 0.000 0.270 49 S C 1.205 175.821 174.600 0.027 0.000 1.209 49 S CA -0.544 57.673 58.200 0.028 0.000 0.988 49 S CB 1.150 64.377 63.200 0.046 0.000 1.006 49 S HN -0.103 nan 8.310 nan 0.000 0.558 50 K N -0.352 120.067 120.400 0.032 0.000 2.574 50 K HA 0.205 4.525 4.320 0.000 0.000 0.193 50 K C 0.521 177.141 176.600 0.032 0.000 1.035 50 K CA 0.843 57.147 56.287 0.029 0.000 0.982 50 K CB -0.922 31.596 32.500 0.030 0.000 0.795 50 K HN 0.673 nan 8.250 nan 0.000 0.491 51 L N -1.086 120.158 121.223 0.036 0.000 3.086 51 L HA 0.232 4.572 4.340 0.000 0.000 0.274 51 L C 1.411 178.290 176.870 0.015 0.000 1.184 51 L CA -0.190 54.666 54.840 0.026 0.000 1.002 51 L CB -0.381 41.696 42.059 0.030 0.000 1.383 51 L HN 0.059 nan 8.230 nan 0.000 0.582 52 N N 2.472 121.184 118.700 0.020 0.000 2.103 52 N HA -0.302 4.438 4.740 0.000 0.000 0.200 52 N C 0.963 176.482 175.510 0.015 0.000 1.016 52 N CA 2.678 55.739 53.050 0.020 0.000 0.890 52 N CB 0.002 38.502 38.487 0.021 0.000 1.075 52 N HN 0.611 nan 8.380 nan 0.000 0.506 53 D N -0.771 119.636 120.400 0.012 0.000 2.358 53 D HA -0.056 4.584 4.640 0.000 0.000 0.241 53 D C 0.940 177.241 176.300 0.003 0.000 1.094 53 D CA 0.522 54.527 54.000 0.009 0.000 0.907 53 D CB -0.298 40.507 40.800 0.008 0.000 0.893 53 D HN 0.449 nan 8.370 nan 0.000 0.528 54 R N -0.853 119.645 120.500 -0.003 0.000 2.541 54 R HA 0.425 4.765 4.340 0.000 0.000 0.332 54 R C 0.037 176.318 176.300 -0.032 0.000 0.951 54 R CA -0.120 55.971 56.100 -0.015 0.000 1.136 54 R CB 1.175 31.466 30.300 -0.016 0.000 1.449 54 R HN 0.105 nan 8.270 nan 0.000 0.531 55 A N 1.109 123.913 122.820 -0.026 0.000 2.306 55 A HA 0.579 4.899 4.320 0.000 0.000 0.314 55 A C -0.890 176.686 177.584 -0.014 0.000 1.164 55 A CA -0.137 51.872 52.037 -0.046 0.000 0.822 55 A CB 1.023 20.003 19.000 -0.033 0.000 1.130 55 A HN 0.050 nan 8.150 nan 0.000 0.496 56 D N -0.878 119.508 120.400 -0.024 0.000 2.725 56 D HA 0.606 5.246 4.640 0.000 0.000 0.292 56 D C -0.636 175.703 176.300 0.065 0.000 1.288 56 D CA 0.091 54.113 54.000 0.038 0.000 0.784 56 D CB 1.863 42.674 40.800 0.019 0.000 1.308 56 D HN 0.539 nan 8.370 nan 0.000 0.429 57 S N -0.477 115.319 115.700 0.161 0.000 2.900 57 S HA 0.714 5.184 4.470 0.000 0.000 0.320 57 S C -1.350 173.326 174.600 0.128 0.000 1.130 57 S CA -0.602 57.741 58.200 0.240 0.000 0.863 57 S CB 1.259 64.826 63.200 0.611 0.000 1.295 57 S HN 0.380 nan 8.310 nan 0.000 0.596 58 R N 1.033 121.599 120.500 0.110 0.000 2.487 58 R HA 0.412 4.753 4.340 0.000 0.000 0.288 58 R C 0.937 176.997 176.300 -0.401 0.000 1.394 58 R CA -0.362 55.679 56.100 -0.097 0.000 1.155 58 R CB 0.334 30.596 30.300 -0.062 0.000 1.156 58 R HN 0.653 nan 8.270 nan 0.000 0.553 59 R N 0.168 120.234 120.500 -0.723 0.000 2.119 59 R HA -0.196 4.144 4.340 0.000 0.000 0.246 59 R C 1.807 177.612 176.300 -0.825 0.000 1.146 59 R CA 2.406 57.692 56.100 -1.356 0.000 0.962 59 R CB -0.132 29.590 30.300 -0.963 0.000 0.863 59 R HN 0.607 nan 8.270 nan 0.000 0.442 60 S N 1.061 116.500 115.700 -0.434 0.000 2.400 60 S HA -0.118 4.352 4.470 0.000 0.000 0.232 60 S C 2.011 176.493 174.600 -0.197 0.000 1.025 60 S CA 1.036 59.083 58.200 -0.254 0.000 0.993 60 S CB -0.421 62.674 63.200 -0.174 0.000 0.808 60 S HN 0.256 nan 8.310 nan 0.000 0.478 61 L N -0.822 120.279 121.223 -0.203 0.000 2.217 61 L HA -0.018 4.322 4.340 0.000 0.000 0.211 61 L C 2.555 179.334 176.870 -0.153 0.000 1.107 61 L CA 0.916 55.671 54.840 -0.141 0.000 0.783 61 L CB -0.839 41.157 42.059 -0.104 0.000 0.919 61 L HN 0.385 nan 8.230 nan 0.000 0.442 62 W N 1.292 122.351 121.300 -0.401 0.000 2.305 62 W HA -0.231 4.430 4.660 0.000 0.000 0.308 62 W C 2.118 178.425 176.519 -0.353 0.000 1.226 62 W CA 0.970 57.992 57.345 -0.538 0.000 1.253 62 W CB -1.372 28.007 29.460 -0.135 0.000 1.146 62 W HN 0.290 nan 8.180 nan 0.000 0.507 63 D N -0.913 119.496 120.400 0.014 0.000 2.263 63 D HA -0.149 4.491 4.640 0.000 0.000 0.208 63 D C 1.547 177.819 176.300 -0.047 0.000 0.971 63 D CA 1.228 55.228 54.000 -0.000 0.000 0.867 63 D CB -0.382 40.406 40.800 -0.020 0.000 0.929 63 D HN 0.316 nan 8.370 nan 0.000 0.492 64 Q N -0.589 119.147 119.800 -0.106 0.000 2.204 64 Q HA 0.293 4.633 4.340 0.000 0.000 0.209 64 Q C 0.646 176.555 176.000 -0.152 0.000 0.861 64 Q CA 0.047 55.788 55.803 -0.104 0.000 0.971 64 Q CB 1.020 29.701 28.738 -0.095 0.000 1.095 64 Q HN 0.213 nan 8.270 nan 0.000 0.486 65 G N 1.987 110.645 108.800 -0.237 0.000 2.246 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.273 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.273 65 G C -0.447 174.167 174.900 -0.477 0.000 1.055 65 G CA -0.037 44.904 45.100 -0.267 0.000 0.851 65 G HN 0.352 nan 8.290 nan 0.000 0.500 66 N N -0.649 117.559 118.700 -0.820 0.000 2.352 66 N HA 0.595 5.335 4.740 0.000 0.000 0.291 66 N C -1.149 173.902 175.510 -0.765 0.000 1.040 66 N CA -0.465 52.276 53.050 -0.514 0.000 0.864 66 N CB 1.190 39.554 38.487 -0.205 0.000 1.440 66 N HN 0.049 nan 8.380 nan 0.000 0.483 67 F N 2.332 122.220 119.950 -0.104 0.000 2.622 67 F HA 0.331 4.858 4.527 0.000 0.000 0.338 67 F C -2.041 173.832 175.800 0.122 0.000 1.334 67 F CA -1.594 56.221 58.000 -0.309 0.000 1.179 67 F CB 1.169 39.506 39.000 -1.105 0.000 1.471 67 F HN 0.154 nan 8.300 nan 0.000 0.576 68 P HA 0.118 nan 4.420 nan 0.000 0.274 68 P C -0.723 176.582 177.300 0.008 0.000 1.237 68 P CA -0.271 62.951 63.100 0.204 0.000 0.793 68 P CB 2.335 34.082 31.700 0.079 0.000 0.977 69 L N 3.048 124.014 121.223 -0.427 0.000 2.372 69 L HA 0.448 4.788 4.340 0.000 0.000 0.273 69 L C -1.035 175.539 176.870 -0.494 0.000 0.989 69 L CA -0.950 53.425 54.840 -0.775 0.000 0.841 69 L CB 0.800 41.751 42.059 -1.847 0.000 1.225 69 L HN 0.248 nan 8.230 nan 0.000 0.414 70 I N 5.736 126.146 120.570 -0.267 0.000 2.354 70 I HA 0.416 4.586 4.170 0.000 0.000 0.292 70 I C -0.210 175.801 176.117 -0.178 0.000 0.989 70 I CA -0.027 61.162 61.300 -0.186 0.000 1.188 70 I CB 1.788 39.731 38.000 -0.094 0.000 1.342 70 I HN 0.419 nan 8.210 nan 0.000 0.457 71 I N 7.312 127.775 120.570 -0.178 0.000 2.436 71 I HA 0.379 4.549 4.170 0.000 0.000 0.289 71 I C -0.230 175.832 176.117 -0.093 0.000 1.010 71 I CA -0.723 60.489 61.300 -0.145 0.000 1.098 71 I CB 1.214 39.099 38.000 -0.190 0.000 1.266 71 I HN 0.528 nan 8.210 nan 0.000 0.434 72 K N 3.659 124.022 120.400 -0.061 0.000 2.168 72 K HA 0.470 4.790 4.320 0.000 0.000 0.239 72 K C -0.084 176.501 176.600 -0.025 0.000 0.999 72 K CA -0.967 55.296 56.287 -0.039 0.000 0.900 72 K CB 0.891 33.373 32.500 -0.029 0.000 1.111 72 K HN 0.502 nan 8.250 nan 0.000 0.452 73 N N 0.131 118.823 118.700 -0.014 0.000 2.650 73 N HA -0.185 4.555 4.740 0.000 0.000 0.272 73 N C -1.176 174.334 175.510 -0.000 0.000 1.058 73 N CA 0.026 53.075 53.050 -0.002 0.000 0.765 73 N CB -0.667 37.821 38.487 0.001 0.000 0.902 73 N HN 0.509 nan 8.380 nan 0.000 0.551 74 L N 1.172 122.394 121.223 -0.002 0.000 2.490 74 L HA 0.191 4.531 4.340 0.000 0.000 0.274 74 L C 0.879 177.760 176.870 0.017 0.000 1.201 74 L CA 0.805 55.645 54.840 0.001 0.000 0.869 74 L CB 0.626 42.683 42.059 -0.004 0.000 1.123 74 L HN 0.261 nan 8.230 nan 0.000 0.484 75 K N 4.191 124.602 120.400 0.018 0.000 2.221 75 K HA 0.353 4.673 4.320 0.000 0.000 0.243 75 K C 1.149 177.762 176.600 0.021 0.000 0.968 75 K CA -0.697 55.604 56.287 0.023 0.000 0.846 75 K CB 1.816 34.329 32.500 0.022 0.000 1.141 75 K HN 0.559 nan 8.250 nan 0.000 0.434 76 I N -1.598 118.985 120.570 0.022 0.000 2.830 76 I HA -0.110 4.060 4.170 0.000 0.000 0.263 76 I C 0.836 176.955 176.117 0.004 0.000 1.230 76 I CA 1.002 62.306 61.300 0.007 0.000 1.480 76 I CB -0.150 37.863 38.000 0.022 0.000 1.095 76 I HN 0.483 nan 8.210 nan 0.000 0.455 77 E N 1.415 121.624 120.200 0.016 0.000 2.472 77 E HA -0.138 4.212 4.350 0.000 0.000 0.200 77 E C 1.216 177.836 176.600 0.033 0.000 1.046 77 E CA 0.776 57.187 56.400 0.017 0.000 0.871 77 E CB -0.401 29.310 29.700 0.018 0.000 0.806 77 E HN 0.542 nan 8.360 nan 0.000 0.533 78 D N 0.205 120.634 120.400 0.049 0.000 2.348 78 D HA -0.002 4.638 4.640 0.000 0.000 0.216 78 D C -0.021 176.377 176.300 0.164 0.000 0.970 78 D CA 0.415 54.483 54.000 0.113 0.000 0.889 78 D CB -0.033 40.812 40.800 0.076 0.000 0.912 78 D HN -0.032 nan 8.370 nan 0.000 0.524 79 S N 1.131 116.867 115.700 0.060 0.000 2.533 79 S HA 0.272 4.742 4.470 0.000 0.000 0.282 79 S C 0.002 174.598 174.600 -0.007 0.000 1.304 79 S CA 0.002 58.220 58.200 0.030 0.000 1.063 79 S CB 1.067 64.232 63.200 -0.059 0.000 0.881 79 S HN 0.182 nan 8.310 nan 0.000 0.493 80 D N -0.087 120.290 120.400 -0.038 0.000 2.890 80 D HA 0.220 4.861 4.640 0.000 0.000 0.306 80 D C -1.450 174.731 176.300 -0.198 0.000 1.280 80 D CA -0.338 53.534 54.000 -0.213 0.000 0.742 80 D CB 0.923 41.418 40.800 -0.509 0.000 1.266 80 D HN 0.361 nan 8.370 nan 0.000 0.433 81 T N 1.573 115.988 114.554 -0.231 0.000 2.758 81 T HA 0.541 4.891 4.350 0.000 0.000 0.285 81 T C -0.787 173.810 174.700 -0.170 0.000 0.981 81 T CA -0.187 61.870 62.100 -0.072 0.000 0.965 81 T CB 0.134 68.987 68.868 -0.025 0.000 0.927 81 T HN 0.132 nan 8.240 nan 0.000 0.448 82 Y N 2.012 122.403 120.300 0.152 0.000 2.419 82 Y HA 0.663 5.213 4.550 0.000 0.000 0.328 82 Y C 0.322 176.380 175.900 0.264 0.000 1.162 82 Y CA -1.162 57.089 58.100 0.252 0.000 1.174 82 Y CB 1.130 39.794 38.460 0.338 0.000 1.228 82 Y HN 0.463 nan 8.280 nan 0.000 0.473 83 I N 2.276 123.077 120.570 0.386 0.000 2.498 83 I HA 0.346 4.516 4.170 0.000 0.000 0.290 83 I C -1.154 174.886 176.117 -0.128 0.000 1.032 83 I CA -0.605 60.759 61.300 0.107 0.000 1.073 83 I CB 1.622 39.663 38.000 0.069 0.000 1.251 83 I HN 0.566 nan 8.210 nan 0.000 0.426 84 c N 6.131 124.402 118.600 -0.547 0.000 2.417 84 c HA 0.583 5.153 4.570 0.000 0.000 0.324 84 c C -0.495 173.291 174.090 -0.507 0.000 1.240 84 c CA -0.132 55.610 56.329 -0.979 0.000 1.632 84 c CB 0.738 42.256 42.510 -1.653 0.000 2.241 84 c HN 0.827 nan 8.230 nan 0.000 0.499 85 E N 3.592 123.512 120.200 -0.465 0.000 2.234 85 E HA 0.578 4.928 4.350 0.000 0.000 0.266 85 E C -1.394 174.906 176.600 -0.499 0.000 0.877 85 E CA -0.496 55.645 56.400 -0.431 0.000 0.758 85 E CB 2.301 31.720 29.700 -0.469 0.000 1.170 85 E HN 0.578 nan 8.360 nan 0.000 0.415 86 V N 3.989 123.663 119.914 -0.401 0.000 2.483 86 V HA 0.183 4.303 4.120 0.000 0.000 0.297 86 V C 0.698 176.618 176.094 -0.290 0.000 1.027 86 V CA -0.636 61.406 62.300 -0.431 0.000 0.855 86 V CB 1.267 32.820 31.823 -0.451 0.000 0.995 86 V HN 0.766 nan 8.190 nan 0.000 0.424 87 E N 3.373 123.413 120.200 -0.267 0.000 3.357 87 E HA -0.320 4.030 4.350 0.000 0.000 0.416 87 E C 1.047 177.546 176.600 -0.167 0.000 1.565 87 E CA 2.231 58.526 56.400 -0.175 0.000 1.422 87 E CB -0.625 29.006 29.700 -0.115 0.000 1.536 87 E HN 1.100 nan 8.360 nan 0.000 0.459 88 D N 1.258 121.585 120.400 -0.121 0.000 2.366 88 D HA -0.028 4.612 4.640 0.000 0.000 0.205 88 D C 1.011 177.249 176.300 -0.103 0.000 1.022 88 D CA 0.516 54.455 54.000 -0.102 0.000 0.868 88 D CB -0.299 40.460 40.800 -0.068 0.000 0.953 88 D HN 0.328 nan 8.370 nan 0.000 0.514 89 Q N 0.975 120.708 119.800 -0.111 0.000 2.311 89 Q HA 0.103 4.443 4.340 0.000 0.000 0.272 89 Q C -0.436 175.481 176.000 -0.138 0.000 1.012 89 Q CA -0.151 55.591 55.803 -0.102 0.000 0.891 89 Q CB 0.795 29.482 28.738 -0.086 0.000 1.201 89 Q HN 0.054 nan 8.270 nan 0.000 0.391 90 K N 3.087 123.420 120.400 -0.113 0.000 2.328 90 K HA 0.408 4.728 4.320 0.000 0.000 0.246 90 K C -1.538 174.999 176.600 -0.106 0.000 0.955 90 K CA -0.592 55.618 56.287 -0.127 0.000 0.817 90 K CB 1.852 34.295 32.500 -0.094 0.000 1.208 90 K HN 0.744 nan 8.250 nan 0.000 0.432 91 E N 1.843 121.965 120.200 -0.129 0.000 2.366 91 E HA 0.212 4.562 4.350 0.000 0.000 0.278 91 E C -1.622 174.937 176.600 -0.068 0.000 0.923 91 E CA -0.564 55.782 56.400 -0.091 0.000 0.761 91 E CB 1.923 31.555 29.700 -0.114 0.000 1.231 91 E HN 0.619 nan 8.360 nan 0.000 0.443 92 E N 1.369 121.570 120.200 0.002 0.000 2.238 92 E HA 0.556 4.906 4.350 0.000 0.000 0.267 92 E C -1.305 175.367 176.600 0.120 0.000 0.887 92 E CA -1.027 55.409 56.400 0.061 0.000 0.769 92 E CB 2.714 32.443 29.700 0.048 0.000 1.187 92 E HN 0.129 nan 8.360 nan 0.000 0.416 93 V N 2.373 122.411 119.914 0.207 0.000 2.524 93 V HA 0.163 4.283 4.120 0.000 0.000 0.297 93 V C -0.578 175.654 176.094 0.230 0.000 1.035 93 V CA -0.836 61.601 62.300 0.227 0.000 0.867 93 V CB 1.603 33.617 31.823 0.319 0.000 1.004 93 V HN 0.644 nan 8.190 nan 0.000 0.426 94 Q N 4.634 124.524 119.800 0.150 0.000 2.279 94 Q HA 0.547 4.887 4.340 0.000 0.000 0.256 94 Q C -1.355 174.719 176.000 0.124 0.000 0.937 94 Q CA -0.370 55.507 55.803 0.122 0.000 0.933 94 Q CB 1.579 30.359 28.738 0.071 0.000 1.189 94 Q HN 0.735 nan 8.270 nan 0.000 0.417 95 L N 5.743 127.056 121.223 0.151 0.000 2.296 95 L HA 0.408 4.748 4.340 0.000 0.000 0.286 95 L C -1.639 175.232 176.870 0.003 0.000 1.023 95 L CA -0.892 54.006 54.840 0.097 0.000 0.812 95 L CB 1.252 43.410 42.059 0.165 0.000 1.223 95 L HN 0.638 nan 8.230 nan 0.000 0.421 96 L N 6.281 127.442 121.223 -0.104 0.000 2.319 96 L HA 0.471 4.812 4.340 0.000 0.000 0.281 96 L C -0.147 176.435 176.870 -0.479 0.000 1.005 96 L CA -0.488 54.154 54.840 -0.329 0.000 0.828 96 L CB 1.713 43.541 42.059 -0.385 0.000 1.227 96 L HN 0.243 nan 8.230 nan 0.000 0.415 97 V N 4.470 124.111 119.914 -0.455 0.000 2.427 97 V HA 0.553 4.673 4.120 0.000 0.000 0.286 97 V C -0.334 175.531 176.094 -0.383 0.000 1.034 97 V CA -0.466 61.661 62.300 -0.288 0.000 0.893 97 V CB 1.595 33.358 31.823 -0.100 0.000 0.982 97 V HN 0.397 nan 8.190 nan 0.000 0.452 98 F N 1.618 121.672 119.950 0.172 0.000 2.593 98 F HA 0.875 5.402 4.527 0.000 0.000 0.320 98 F C 0.634 176.609 175.800 0.292 0.000 1.060 98 F CA -0.905 57.219 58.000 0.207 0.000 0.940 98 F CB 2.297 41.459 39.000 0.270 0.000 1.268 98 F HN 0.586 nan 8.300 nan 0.000 0.475 99 G N 0.834 109.815 108.800 0.302 0.000 2.563 99 G HA2 0.689 4.649 3.960 0.000 0.000 0.302 99 G HA3 0.689 4.649 3.960 0.000 0.000 0.302 99 G C -2.256 172.389 174.900 -0.425 0.000 1.301 99 G CA -0.689 44.438 45.100 0.046 0.000 0.965 99 G HN 0.607 nan 8.290 nan 0.000 0.480 100 L N 2.055 122.829 121.223 -0.748 0.000 2.485 100 L HA 0.438 4.778 4.340 0.000 0.000 0.260 100 L C 0.380 177.032 176.870 -0.363 0.000 0.998 100 L CA -0.433 53.955 54.840 -0.753 0.000 0.883 100 L CB 1.682 42.913 42.059 -1.379 0.000 1.196 100 L HN 0.792 nan 8.230 nan 0.000 0.443 101 T N 0.218 114.636 114.554 -0.227 0.000 2.937 101 T HA 0.919 5.269 4.350 0.000 0.000 0.283 101 T C -0.235 174.377 174.700 -0.147 0.000 1.012 101 T CA -0.690 61.325 62.100 -0.142 0.000 0.997 101 T CB 2.252 71.063 68.868 -0.095 0.000 1.136 101 T HN 0.530 nan 8.240 nan 0.000 0.551 102 A N 1.477 124.220 122.820 -0.128 0.000 2.442 102 A HA 0.558 4.879 4.320 0.000 0.000 0.284 102 A C 0.392 177.902 177.584 -0.124 0.000 1.058 102 A CA -0.956 50.993 52.037 -0.147 0.000 0.738 102 A CB 0.753 19.642 19.000 -0.185 0.000 1.242 102 A HN 0.841 nan 8.150 nan 0.000 0.421 103 N N 0.823 119.457 118.700 -0.110 0.000 2.392 103 N HA -0.019 4.722 4.740 0.000 0.000 0.177 103 N C 0.247 175.698 175.510 -0.099 0.000 1.066 103 N CA 0.727 53.723 53.050 -0.089 0.000 0.895 103 N CB 0.059 38.505 38.487 -0.069 0.000 0.988 103 N HN 0.243 nan 8.380 nan 0.000 0.457 104 S N 1.453 117.081 115.700 -0.120 0.000 4.027 104 S HA 0.001 4.471 4.470 0.000 0.000 0.188 104 S C 0.054 174.567 174.600 -0.145 0.000 1.230 104 S CA 0.237 58.365 58.200 -0.121 0.000 0.920 104 S CB -1.171 61.950 63.200 -0.131 0.000 1.577 104 S HN 0.444 nan 8.310 nan 0.000 0.445 105 D N 1.147 121.467 120.400 -0.133 0.000 2.771 105 D HA -0.378 4.262 4.640 0.000 0.000 0.183 105 D C 1.206 177.272 176.300 -0.391 0.000 1.231 105 D CA 3.076 56.981 54.000 -0.160 0.000 1.049 105 D CB -1.142 39.611 40.800 -0.079 0.000 1.045 105 D HN 0.804 nan 8.370 nan 0.000 0.419 106 T N -6.328 107.978 114.554 -0.415 0.000 8.985 106 T HA -0.364 3.986 4.350 0.000 0.000 0.339 106 T C 0.097 174.407 174.700 -0.650 0.000 1.929 106 T CA 1.876 63.620 62.100 -0.594 0.000 2.929 106 T CB -1.607 66.842 68.868 -0.698 0.000 2.454 106 T HN 0.673 nan 8.240 nan 0.000 1.140 107 H N 0.967 120.027 119.070 -0.016 0.000 3.036 107 H HA 0.715 5.271 4.556 0.000 0.000 0.295 107 H C -0.326 175.000 175.328 -0.004 0.000 1.124 107 H CA -0.892 55.155 56.048 -0.001 0.000 1.507 107 H CB 0.563 30.326 29.762 0.002 0.000 1.591 107 H HN 0.337 nan 8.280 nan 0.000 0.510 108 L N 2.052 123.303 121.223 0.046 0.000 2.322 108 L HA 0.440 4.780 4.340 0.000 0.000 0.269 108 L C 0.291 177.184 176.870 0.038 0.000 1.012 108 L CA -0.779 54.075 54.840 0.023 0.000 0.815 108 L CB 1.744 43.795 42.059 -0.013 0.000 1.295 108 L HN 0.278 nan 8.230 nan 0.000 0.438 109 L N 1.309 122.548 121.223 0.027 0.000 2.350 109 L HA 0.310 4.650 4.340 0.000 0.000 0.275 109 L C -0.000 176.885 176.870 0.026 0.000 1.099 109 L CA -0.880 53.977 54.840 0.027 0.000 0.808 109 L CB 1.211 43.282 42.059 0.021 0.000 1.149 109 L HN 0.661 nan 8.230 nan 0.000 0.442 110 Q N 1.510 121.327 119.800 0.029 0.000 2.310 110 Q HA 0.237 4.577 4.340 0.000 0.000 0.315 110 Q C 0.930 176.944 176.000 0.024 0.000 1.081 110 Q CA 0.599 56.420 55.803 0.030 0.000 0.981 110 Q CB 0.006 28.761 28.738 0.028 0.000 1.184 110 Q HN 0.854 nan 8.270 nan 0.000 0.389 111 G N 0.757 109.572 108.800 0.026 0.000 2.176 111 G HA2 -0.293 3.667 3.960 0.000 0.000 0.253 111 G HA3 -0.293 3.667 3.960 0.000 0.000 0.253 111 G C -0.022 174.887 174.900 0.015 0.000 0.979 111 G CA 0.242 45.354 45.100 0.020 0.000 0.641 111 G HN 0.668 nan 8.290 nan 0.000 0.530 112 Q N 0.094 119.902 119.800 0.013 0.000 2.316 112 Q HA 0.620 4.961 4.340 0.000 0.000 0.215 112 Q C -0.129 175.868 176.000 -0.004 0.000 1.020 112 Q CA 0.064 55.868 55.803 0.002 0.000 0.970 112 Q CB 0.979 29.715 28.738 -0.004 0.000 1.187 112 Q HN 0.292 nan 8.270 nan 0.000 0.546 113 S N 0.995 116.684 115.700 -0.020 0.000 2.454 113 S HA 0.475 4.945 4.470 0.000 0.000 0.306 113 S C -0.999 173.563 174.600 -0.063 0.000 1.100 113 S CA -0.699 57.481 58.200 -0.032 0.000 1.087 113 S CB 0.998 64.181 63.200 -0.028 0.000 1.019 113 S HN 0.403 nan 8.310 nan 0.000 0.480 114 L N 2.694 123.860 121.223 -0.094 0.000 2.334 114 L HA 0.829 5.169 4.340 0.000 0.000 0.272 114 L C -0.591 176.192 176.870 -0.145 0.000 1.020 114 L CA 0.296 55.045 54.840 -0.152 0.000 0.812 114 L CB 1.792 43.701 42.059 -0.251 0.000 1.264 114 L HN 0.632 nan 8.230 nan 0.000 0.439 115 T N 4.816 119.279 114.554 -0.152 0.000 2.971 115 T HA 0.577 4.928 4.350 0.000 0.000 0.304 115 T C -0.764 173.844 174.700 -0.152 0.000 1.038 115 T CA -0.403 61.619 62.100 -0.129 0.000 1.007 115 T CB 1.103 69.915 68.868 -0.094 0.000 1.055 115 T HN 0.534 nan 8.240 nan 0.000 0.451 116 L N 2.362 123.493 121.223 -0.153 0.000 2.334 116 L HA 0.726 5.066 4.340 0.000 0.000 0.276 116 L C -0.034 176.754 176.870 -0.136 0.000 1.014 116 L CA -0.885 53.856 54.840 -0.164 0.000 0.815 116 L CB 1.905 43.852 42.059 -0.185 0.000 1.268 116 L HN 0.585 nan 8.230 nan 0.000 0.428 117 T N 3.127 117.596 114.554 -0.141 0.000 2.809 117 T HA 0.431 4.782 4.350 0.000 0.000 0.284 117 T C -0.650 173.960 174.700 -0.150 0.000 0.992 117 T CA -0.389 61.639 62.100 -0.120 0.000 0.957 117 T CB 1.706 70.519 68.868 -0.091 0.000 0.942 117 T HN 0.237 nan 8.240 nan 0.000 0.439 118 L N 3.189 124.326 121.223 -0.142 0.000 2.276 118 L HA 0.494 4.834 4.340 0.000 0.000 0.286 118 L C 0.139 176.966 176.870 -0.072 0.000 1.061 118 L CA -0.131 54.611 54.840 -0.163 0.000 0.807 118 L CB 0.790 42.739 42.059 -0.183 0.000 1.177 118 L HN 0.632 nan 8.230 nan 0.000 0.429 119 E N 3.367 123.553 120.200 -0.023 0.000 2.113 119 E HA 0.467 4.818 4.350 0.000 0.000 0.273 119 E C -1.209 175.502 176.600 0.185 0.000 0.924 119 E CA -0.366 56.063 56.400 0.050 0.000 0.764 119 E CB 0.930 30.650 29.700 0.033 0.000 1.104 119 E HN 0.771 nan 8.360 nan 0.000 0.406 120 S N 4.603 120.425 115.700 0.204 0.000 2.607 120 S HA 0.574 5.044 4.470 0.000 0.000 0.303 120 S C -2.466 172.239 174.600 0.175 0.000 1.086 120 S CA -1.304 57.118 58.200 0.370 0.000 0.995 120 S CB 1.685 65.124 63.200 0.399 0.000 1.084 120 S HN 0.518 nan 8.310 nan 0.000 0.507 121 P HA 0.276 nan 4.420 nan 0.000 0.274 121 P C -2.794 174.537 177.300 0.052 0.000 1.237 121 P CA -1.521 61.594 63.100 0.025 0.000 0.793 121 P CB -0.886 30.782 31.700 -0.053 0.000 0.977 122 P HA -0.024 nan 4.420 nan 0.000 0.265 122 P C 1.059 178.381 177.300 0.036 0.000 1.193 122 P CA 1.144 64.263 63.100 0.032 0.000 0.765 122 P CB -0.073 31.638 31.700 0.017 0.000 0.823 123 G N 2.275 111.101 108.800 0.042 0.000 2.383 123 G HA2 -0.259 3.702 3.960 0.000 0.000 0.229 123 G HA3 -0.259 3.702 3.960 0.000 0.000 0.229 123 G C 0.371 175.311 174.900 0.068 0.000 1.089 123 G CA 0.158 45.284 45.100 0.044 0.000 0.640 123 G HN 0.629 nan 8.290 nan 0.000 0.510 124 S N 0.642 116.402 115.700 0.100 0.000 2.546 124 S HA 0.482 4.952 4.470 0.000 0.000 0.290 124 S C 0.240 174.926 174.600 0.142 0.000 1.290 124 S CA 1.011 59.310 58.200 0.166 0.000 1.069 124 S CB 1.430 64.809 63.200 0.298 0.000 0.846 124 S HN 0.950 nan 8.310 nan 0.000 0.495 125 S N 4.219 119.988 115.700 0.115 0.000 2.789 125 S HA 0.625 5.095 4.470 0.000 0.000 0.286 125 S C -2.466 172.157 174.600 0.039 0.000 1.153 125 S CA -1.050 57.184 58.200 0.056 0.000 1.084 125 S CB 0.766 63.990 63.200 0.040 0.000 1.036 125 S HN 0.575 nan 8.310 nan 0.000 0.484 126 P HA 0.700 nan 4.420 nan 0.000 0.349 126 P C -1.584 175.657 177.300 -0.098 0.000 1.165 126 P CA -0.611 62.433 63.100 -0.093 0.000 0.767 126 P CB 1.233 32.737 31.700 -0.327 0.000 1.623 127 S N -1.377 114.250 115.700 -0.123 0.000 2.592 127 S HA 0.479 4.949 4.470 0.000 0.000 0.275 127 S C -0.997 173.554 174.600 -0.082 0.000 1.169 127 S CA -0.664 57.488 58.200 -0.080 0.000 0.958 127 S CB 0.581 63.758 63.200 -0.038 0.000 1.095 127 S HN 0.136 nan 8.310 nan 0.000 0.471 128 V N 3.652 123.523 119.914 -0.073 0.000 2.350 128 V HA 0.447 4.568 4.120 0.000 0.000 0.276 128 V C -0.072 176.018 176.094 -0.007 0.000 1.028 128 V CA -0.459 61.810 62.300 -0.050 0.000 0.860 128 V CB 0.873 32.648 31.823 -0.080 0.000 0.990 128 V HN 0.963 nan 8.190 nan 0.000 0.453 129 Q N 3.673 123.486 119.800 0.022 0.000 2.571 129 Q HA 0.436 4.777 4.340 0.000 0.000 0.243 129 Q C -0.833 175.212 176.000 0.075 0.000 1.055 129 Q CA -0.488 55.340 55.803 0.042 0.000 0.815 129 Q CB 0.836 29.594 28.738 0.033 0.000 1.151 129 Q HN 0.624 nan 8.270 nan 0.000 0.519 130 c N 2.158 120.820 118.600 0.104 0.000 2.566 130 c HA 0.342 4.913 4.570 0.000 0.000 0.393 130 c C 0.516 174.718 174.090 0.187 0.000 1.309 130 c CA -0.486 55.954 56.329 0.185 0.000 1.801 130 c CB -0.820 41.840 42.510 0.250 0.000 2.493 130 c HN 0.718 nan 8.230 nan 0.000 0.575 131 R N 2.701 123.281 120.500 0.133 0.000 2.215 131 R HA 0.351 4.692 4.340 0.000 0.000 0.336 131 R C 0.529 176.755 176.300 -0.124 0.000 0.996 131 R CA 0.151 56.258 56.100 0.011 0.000 0.847 131 R CB 0.751 31.046 30.300 -0.008 0.000 1.127 131 R HN 0.941 nan 8.270 nan 0.000 0.465 132 S N 3.714 119.172 115.700 -0.403 0.000 2.587 132 S HA 0.143 4.613 4.470 0.000 0.000 0.260 132 S C -1.658 172.449 174.600 -0.821 0.000 1.353 132 S CA -0.992 56.458 58.200 -1.250 0.000 0.995 132 S CB 0.648 62.994 63.200 -1.422 0.000 0.912 132 S HN 0.456 nan 8.310 nan 0.000 0.568 133 P HA -0.005 nan 4.420 nan 0.000 0.234 133 P C 0.577 177.702 177.300 -0.291 0.000 1.162 133 P CA 0.903 63.735 63.100 -0.448 0.000 0.759 133 P CB 0.028 31.518 31.700 -0.351 0.000 0.813 134 R N -0.798 119.510 120.500 -0.319 0.000 2.772 134 R HA 0.282 4.622 4.340 0.000 0.000 0.358 134 R C 0.818 177.023 176.300 -0.159 0.000 1.143 134 R CA 0.323 56.307 56.100 -0.192 0.000 1.153 134 R CB -0.632 29.573 30.300 -0.157 0.000 1.329 134 R HN 0.156 nan 8.270 nan 0.000 0.615 135 G N 1.574 110.280 108.800 -0.157 0.000 2.284 135 G HA2 -0.398 3.563 3.960 0.000 0.000 0.268 135 G HA3 -0.398 3.563 3.960 0.000 0.000 0.268 135 G C 0.326 175.167 174.900 -0.097 0.000 0.980 135 G CA 1.143 46.179 45.100 -0.108 0.000 0.631 135 G HN 0.388 nan 8.290 nan 0.000 0.548 136 K N 1.630 121.954 120.400 -0.126 0.000 2.276 136 K HA 0.418 4.738 4.320 0.000 0.000 0.259 136 K C 0.281 176.844 176.600 -0.063 0.000 1.001 136 K CA -0.112 56.126 56.287 -0.081 0.000 0.927 136 K CB 0.227 32.681 32.500 -0.077 0.000 0.969 136 K HN 0.401 nan 8.250 nan 0.000 0.490 137 N N 2.552 121.249 118.700 -0.005 0.000 2.235 137 N HA 0.401 5.141 4.740 0.000 0.000 0.293 137 N C -0.868 174.680 175.510 0.063 0.000 1.083 137 N CA -0.561 52.508 53.050 0.032 0.000 0.801 137 N CB 1.290 39.788 38.487 0.018 0.000 1.559 137 N HN 0.257 nan 8.380 nan 0.000 0.472 138 I N 0.556 121.185 120.570 0.098 0.000 3.237 138 I HA 0.516 4.686 4.170 0.000 0.000 0.308 138 I C -0.593 175.557 176.117 0.055 0.000 1.093 138 I CA -0.707 60.643 61.300 0.084 0.000 1.001 138 I CB 1.175 39.243 38.000 0.113 0.000 1.245 138 I HN 0.437 nan 8.210 nan 0.000 0.485 139 Q N -0.058 119.762 119.800 0.033 0.000 2.527 139 Q HA 0.832 5.172 4.340 0.000 0.000 0.280 139 Q C -0.724 175.274 176.000 -0.003 0.000 0.977 139 Q CA -0.880 54.931 55.803 0.014 0.000 0.837 139 Q CB 1.910 30.655 28.738 0.012 0.000 1.454 139 Q HN 1.012 nan 8.270 nan 0.000 0.387 140 G N -0.969 107.821 108.800 -0.017 0.000 2.490 140 G HA2 0.542 4.503 3.960 0.000 0.000 0.308 140 G HA3 0.542 4.503 3.960 0.000 0.000 0.308 140 G C -0.486 174.388 174.900 -0.043 0.000 1.286 140 G CA -0.153 44.930 45.100 -0.029 0.000 0.825 140 G HN 0.831 nan 8.290 nan 0.000 0.479 141 G N -1.274 107.497 108.800 -0.047 0.000 2.834 141 G HA2 0.296 4.257 3.960 0.000 0.000 0.198 141 G HA3 0.296 4.257 3.960 0.000 0.000 0.198 141 G C 0.989 175.848 174.900 -0.069 0.000 1.070 141 G CA 0.692 45.759 45.100 -0.055 0.000 0.771 141 G HN 0.506 nan 8.290 nan 0.000 0.601 142 K N -0.790 119.574 120.400 -0.060 0.000 2.544 142 K HA 0.211 4.531 4.320 0.000 0.000 0.213 142 K C -0.516 176.041 176.600 -0.072 0.000 1.392 142 K CA 0.374 56.623 56.287 -0.063 0.000 0.980 142 K CB 1.611 34.087 32.500 -0.040 0.000 1.177 142 K HN 0.160 nan 8.250 nan 0.000 0.570 143 T N 1.264 115.780 114.554 -0.064 0.000 2.933 143 T HA 0.569 4.919 4.350 0.000 0.000 0.305 143 T C -1.461 173.203 174.700 -0.060 0.000 1.092 143 T CA -0.640 61.419 62.100 -0.067 0.000 1.008 143 T CB 2.044 70.879 68.868 -0.055 0.000 1.102 143 T HN -0.132 nan 8.240 nan 0.000 0.469 144 L N 1.453 122.634 121.223 -0.070 0.000 2.409 144 L HA 0.859 5.199 4.340 0.000 0.000 0.262 144 L C -0.244 176.585 176.870 -0.068 0.000 0.992 144 L CA -0.558 54.250 54.840 -0.054 0.000 0.817 144 L CB 2.442 44.473 42.059 -0.046 0.000 1.350 144 L HN 0.622 nan 8.230 nan 0.000 0.411 145 S N 0.271 115.944 115.700 -0.044 0.000 2.588 145 S HA 0.818 5.288 4.470 0.000 0.000 0.275 145 S C -1.242 173.349 174.600 -0.015 0.000 1.130 145 S CA -0.663 57.506 58.200 -0.051 0.000 0.855 145 S CB 2.529 65.703 63.200 -0.043 0.000 1.116 145 S HN 0.262 nan 8.310 nan 0.000 0.472 146 V N 2.435 122.339 119.914 -0.016 0.000 2.385 146 V HA 0.269 4.389 4.120 0.000 0.000 0.277 146 V C 0.128 176.233 176.094 0.020 0.000 1.012 146 V CA -0.459 61.866 62.300 0.042 0.000 0.832 146 V CB 1.176 33.069 31.823 0.117 0.000 1.028 146 V HN 0.939 nan 8.190 nan 0.000 0.436 147 S N 3.149 118.859 115.700 0.017 0.000 2.710 147 S HA 0.112 4.582 4.470 0.000 0.000 0.224 147 S C 0.540 175.151 174.600 0.018 0.000 0.948 147 S CA 0.137 58.342 58.200 0.008 0.000 0.949 147 S CB -0.227 62.974 63.200 0.001 0.000 0.778 147 S HN 0.786 nan 8.310 nan 0.000 0.498 148 Q N 1.359 121.179 119.800 0.033 0.000 3.412 148 Q HA 0.375 4.716 4.340 0.000 0.000 0.219 148 Q C -1.529 174.504 176.000 0.055 0.000 0.913 148 Q CA -0.277 55.547 55.803 0.035 0.000 0.722 148 Q CB 0.414 29.170 28.738 0.031 0.000 1.385 148 Q HN 0.205 nan 8.270 nan 0.000 0.461 149 L N 2.405 123.661 121.223 0.055 0.000 2.319 149 L HA 0.389 4.729 4.340 0.000 0.000 0.280 149 L C -0.230 176.683 176.870 0.072 0.000 1.099 149 L CA 0.364 55.253 54.840 0.082 0.000 0.828 149 L CB 0.881 42.982 42.059 0.070 0.000 1.150 149 L HN 0.452 nan 8.230 nan 0.000 0.442 150 E N 1.970 122.221 120.200 0.085 0.000 2.280 150 E HA 0.261 4.612 4.350 0.000 0.000 0.264 150 E C 0.752 177.394 176.600 0.069 0.000 1.064 150 E CA -0.242 56.195 56.400 0.061 0.000 0.900 150 E CB 1.029 30.756 29.700 0.045 0.000 1.123 150 E HN 0.529 nan 8.360 nan 0.000 0.418 151 L N 0.593 121.846 121.223 0.050 0.000 2.044 151 L HA -0.055 4.286 4.340 0.000 0.000 0.205 151 L C 1.918 178.819 176.870 0.051 0.000 1.075 151 L CA 1.247 56.118 54.840 0.052 0.000 0.747 151 L CB -0.919 41.162 42.059 0.037 0.000 0.903 151 L HN 0.496 nan 8.230 nan 0.000 0.435 152 Q N 0.236 120.055 119.800 0.031 0.000 2.515 152 Q HA -0.252 4.088 4.340 0.000 0.000 0.215 152 Q C 0.687 176.690 176.000 0.004 0.000 0.983 152 Q CA 1.683 57.494 55.803 0.012 0.000 0.905 152 Q CB -0.799 27.937 28.738 -0.003 0.000 0.961 152 Q HN 0.646 nan 8.270 nan 0.000 0.503 153 D N 0.777 121.204 120.400 0.044 0.000 2.328 153 D HA 0.098 4.738 4.640 0.000 0.000 0.226 153 D C -0.201 176.199 176.300 0.168 0.000 1.066 153 D CA 0.072 54.109 54.000 0.061 0.000 0.861 153 D CB 0.287 41.190 40.800 0.173 0.000 0.912 153 D HN 0.136 nan 8.370 nan 0.000 0.521 154 S N -0.389 115.388 115.700 0.128 0.000 2.576 154 S HA 0.473 4.944 4.470 0.000 0.000 0.272 154 S C 0.893 175.574 174.600 0.135 0.000 1.352 154 S CA 0.397 58.689 58.200 0.155 0.000 1.021 154 S CB 1.242 64.500 63.200 0.097 0.000 0.887 154 S HN 0.496 nan 8.310 nan 0.000 0.542 155 G N 1.104 110.008 108.800 0.173 0.000 2.384 155 G HA2 -0.071 3.889 3.960 0.000 0.000 0.204 155 G HA3 -0.071 3.889 3.960 0.000 0.000 0.204 155 G C -0.686 174.352 174.900 0.230 0.000 1.237 155 G CA -0.579 44.605 45.100 0.139 0.000 1.060 155 G HN 0.788 nan 8.290 nan 0.000 0.514 156 T N 0.569 115.217 114.554 0.156 0.000 2.882 156 T HA 0.592 4.942 4.350 0.000 0.000 0.287 156 T C -0.602 174.229 174.700 0.218 0.000 0.992 156 T CA 0.367 62.593 62.100 0.209 0.000 1.076 156 T CB 1.051 69.989 68.868 0.117 0.000 0.961 156 T HN 0.504 nan 8.240 nan 0.000 0.490 157 W N 0.615 121.931 121.300 0.026 0.000 2.804 157 W HA 0.584 5.245 4.660 0.000 0.000 0.352 157 W C -0.097 176.443 176.519 0.036 0.000 1.153 157 W CA -0.823 56.537 57.345 0.025 0.000 1.119 157 W CB 1.068 30.539 29.460 0.018 0.000 1.448 157 W HN 0.361 nan 8.180 nan 0.000 0.600 158 T N 1.845 116.558 114.554 0.264 0.000 3.038 158 T HA 0.307 4.657 4.350 0.000 0.000 0.344 158 T C -1.068 173.743 174.700 0.186 0.000 1.054 158 T CA -0.478 61.733 62.100 0.185 0.000 1.092 158 T CB -0.100 68.831 68.868 0.105 0.000 1.031 158 T HN 0.265 nan 8.240 nan 0.000 0.482 159 c N 3.690 122.415 118.600 0.208 0.000 2.369 159 c HA 0.800 5.370 4.570 0.000 0.000 0.358 159 c C 0.968 175.183 174.090 0.209 0.000 1.274 159 c CA -0.685 55.748 56.329 0.175 0.000 1.935 159 c CB -0.207 42.374 42.510 0.118 0.000 2.431 159 c HN 0.921 nan 8.230 nan 0.000 0.545 160 T N 0.652 115.296 114.554 0.150 0.000 2.949 160 T HA 0.505 4.856 4.350 0.000 0.000 0.300 160 T C -0.620 174.139 174.700 0.098 0.000 0.988 160 T CA -0.493 61.695 62.100 0.146 0.000 0.993 160 T CB 0.957 69.878 68.868 0.089 0.000 0.984 160 T HN 0.559 nan 8.240 nan 0.000 0.442 161 V N 4.536 124.525 119.914 0.124 0.000 3.036 161 V HA 0.794 4.914 4.120 0.000 0.000 0.308 161 V C -0.842 175.250 176.094 -0.003 0.000 1.070 161 V CA -0.800 61.490 62.300 -0.017 0.000 1.056 161 V CB 1.315 33.037 31.823 -0.169 0.000 1.084 161 V HN 0.946 nan 8.190 nan 0.000 0.471 162 L N 3.669 124.860 121.223 -0.053 0.000 2.409 162 L HA 0.708 5.048 4.340 0.000 0.000 0.262 162 L C -1.045 175.839 176.870 0.023 0.000 0.992 162 L CA -0.369 54.478 54.840 0.012 0.000 0.817 162 L CB 2.087 44.154 42.059 0.013 0.000 1.350 162 L HN 0.764 nan 8.230 nan 0.000 0.411 163 Q N 2.212 122.074 119.800 0.102 0.000 2.520 163 Q HA 0.308 4.649 4.340 0.000 0.000 0.237 163 Q C -1.284 174.794 176.000 0.130 0.000 0.875 163 Q CA -0.480 55.412 55.803 0.147 0.000 1.028 163 Q CB 0.923 29.848 28.738 0.312 0.000 1.534 163 Q HN 0.570 nan 8.270 nan 0.000 0.471 164 N N 3.992 122.748 118.700 0.093 0.000 2.726 164 N HA -0.257 4.483 4.740 0.000 0.000 0.253 164 N C -0.132 175.417 175.510 0.065 0.000 1.059 164 N CA 1.198 54.293 53.050 0.075 0.000 0.701 164 N CB -0.553 37.982 38.487 0.081 0.000 0.899 164 N HN 0.850 nan 8.380 nan 0.000 0.548 165 Q N -2.737 117.096 119.800 0.054 0.000 2.281 165 Q HA -0.351 3.990 4.340 0.000 0.000 0.148 165 Q C -0.414 175.615 176.000 0.049 0.000 1.069 165 Q CA 1.987 57.817 55.803 0.045 0.000 1.297 165 Q CB -0.395 28.367 28.738 0.040 0.000 1.268 165 Q HN 0.682 nan 8.270 nan 0.000 0.952 166 K N 1.094 121.532 120.400 0.062 0.000 2.090 166 K HA 0.408 4.728 4.320 0.000 0.000 0.249 166 K C -0.243 176.403 176.600 0.076 0.000 0.995 166 K CA -0.150 56.176 56.287 0.064 0.000 0.914 166 K CB 1.028 33.571 32.500 0.071 0.000 1.057 166 K HN 0.025 nan 8.250 nan 0.000 0.462 167 K N -1.662 118.779 120.400 0.067 0.000 2.575 167 K HA 0.437 4.757 4.320 0.000 0.000 0.279 167 K C -1.129 175.500 176.600 0.049 0.000 0.969 167 K CA -0.999 55.331 56.287 0.071 0.000 0.868 167 K CB 0.950 33.481 32.500 0.052 0.000 1.457 167 K HN 0.295 nan 8.250 nan 0.000 0.426 168 V N -2.113 117.831 119.914 0.049 0.000 2.769 168 V HA 0.611 4.731 4.120 0.000 0.000 0.312 168 V C -0.485 175.571 176.094 -0.063 0.000 1.061 168 V CA -0.847 61.424 62.300 -0.049 0.000 0.931 168 V CB 1.715 33.460 31.823 -0.130 0.000 1.010 168 V HN 0.800 nan 8.190 nan 0.000 0.433 169 E N 1.746 121.871 120.200 -0.125 0.000 2.277 169 E HA 0.593 4.943 4.350 0.000 0.000 0.274 169 E C -1.824 174.684 176.600 -0.153 0.000 1.022 169 E CA -0.371 56.002 56.400 -0.046 0.000 0.853 169 E CB 2.001 31.690 29.700 -0.018 0.000 1.086 169 E HN 0.643 nan 8.360 nan 0.000 0.397 170 F N 1.799 121.777 119.950 0.047 0.000 2.745 170 F HA 0.270 4.797 4.527 0.000 0.000 0.343 170 F C -0.361 175.474 175.800 0.057 0.000 1.196 170 F CA -0.888 57.139 58.000 0.046 0.000 1.021 170 F CB 1.350 40.372 39.000 0.037 0.000 1.297 170 F HN 0.073 nan 8.300 nan 0.000 0.486 171 K N 4.868 125.406 120.400 0.230 0.000 2.185 171 K HA 0.743 5.063 4.320 0.000 0.000 0.269 171 K C -0.784 175.914 176.600 0.162 0.000 0.987 171 K CA -0.318 56.076 56.287 0.178 0.000 0.865 171 K CB 1.115 33.688 32.500 0.122 0.000 1.090 171 K HN 0.525 nan 8.250 nan 0.000 0.450 172 I N -0.576 120.090 120.570 0.159 0.000 2.619 172 I HA 0.430 4.600 4.170 0.000 0.000 0.292 172 I C -0.993 175.207 176.117 0.139 0.000 1.100 172 I CA -1.196 60.162 61.300 0.098 0.000 1.043 172 I CB 2.372 40.368 38.000 -0.007 0.000 1.239 172 I HN 0.254 nan 8.210 nan 0.000 0.420 173 D N 5.781 126.245 120.400 0.107 0.000 2.380 173 D HA 0.425 5.065 4.640 0.000 0.000 0.230 173 D C -0.381 175.985 176.300 0.110 0.000 1.154 173 D CA -0.030 54.057 54.000 0.146 0.000 0.859 173 D CB 1.380 42.253 40.800 0.122 0.000 1.045 173 D HN 0.254 nan 8.370 nan 0.000 0.495 174 I N 2.861 123.538 120.570 0.178 0.000 2.337 174 I HA 0.056 4.226 4.170 0.000 0.000 0.291 174 I C -0.200 176.018 176.117 0.168 0.000 1.046 174 I CA -0.474 60.885 61.300 0.097 0.000 1.324 174 I CB 1.124 39.154 38.000 0.051 0.000 1.409 174 I HN 0.081 nan 8.210 nan 0.000 0.494 175 V N 7.985 127.972 119.914 0.122 0.000 2.350 175 V HA 0.320 4.440 4.120 0.000 0.000 0.276 175 V C -0.101 176.066 176.094 0.121 0.000 1.028 175 V CA -0.688 61.706 62.300 0.155 0.000 0.860 175 V CB 1.467 33.446 31.823 0.261 0.000 0.990 175 V HN 0.345 nan 8.190 nan 0.000 0.453 176 V N 6.909 126.889 119.914 0.110 0.000 2.294 176 V HA 0.365 4.485 4.120 0.000 0.000 0.272 176 V C 0.088 176.223 176.094 0.068 0.000 1.027 176 V CA -0.471 61.881 62.300 0.087 0.000 0.823 176 V CB 1.037 32.917 31.823 0.094 0.000 1.030 176 V HN 0.641 nan 8.190 nan 0.000 0.457 177 L N 4.417 125.678 121.223 0.062 0.000 2.410 177 L HA 0.504 4.844 4.340 0.000 0.000 0.273 177 L C 1.028 177.920 176.870 0.037 0.000 1.152 177 L CA 0.289 55.157 54.840 0.047 0.000 0.855 177 L CB 0.857 42.944 42.059 0.047 0.000 1.129 177 L HN 0.750 nan 8.230 nan 0.000 0.463 178 A N 0.000 122.838 122.820 0.030 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.052 52.037 0.025 0.000 0.836 178 A CB 0.000 19.013 19.000 0.021 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486