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 1sfj_1_A DATA FIRST_RESID 3 DATA SEQUENCE HVEVVATITP QXXXXETLIQ KINHRIDAID VLELRIDQFE NVTVDQVAEM DATA SEQUENCE ITKLXXXXXS FKLLVTYRTK LQGGYGQFTN DSYLNLISDL ANINGIDMID DATA SEQUENCE IEWQADIDIE KHQRIITHLQ QYNKEVIISH HNFESTPPLD ELQFIFFKMQ DATA SEQUENCE KFNPEYVKLA VMPHNKNDVL NLLQAMSTFS DTMDCKVVGI SMSKLGLISR DATA SEQUENCE TAQGVFGGAL TYGCIGEPQA PGQIDVTDLK AQVTLY 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.352 175.328 0.041 0.000 0.993 3 H CA 0.000 56.066 56.048 0.030 0.000 1.023 3 H CB 0.000 29.777 29.762 0.025 0.000 1.292 4 V N 1.918 121.629 119.914 -0.339 0.000 2.530 4 V HA 0.286 4.406 4.120 -0.000 0.000 0.282 4 V C 0.265 176.324 176.094 -0.057 0.000 1.048 4 V CA -0.377 61.821 62.300 -0.170 0.000 0.997 4 V CB 0.991 32.681 31.823 -0.220 0.000 0.987 4 V HN 0.570 nan 8.190 nan 0.000 0.477 5 E N 2.806 122.991 120.200 -0.025 0.000 2.216 5 E HA 0.462 4.812 4.350 -0.000 0.000 0.279 5 E C -1.044 175.502 176.600 -0.090 0.000 0.997 5 E CA -0.677 55.709 56.400 -0.024 0.000 0.817 5 E CB 2.242 31.932 29.700 -0.016 0.000 1.096 5 E HN 0.494 nan 8.360 nan 0.000 0.393 6 V N 3.861 123.735 119.914 -0.067 0.000 2.432 6 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 6 V C -0.036 175.967 176.094 -0.152 0.000 1.043 6 V CA -0.505 61.738 62.300 -0.095 0.000 0.925 6 V CB 1.296 33.096 31.823 -0.039 0.000 0.985 6 V HN 0.399 nan 8.190 nan 0.000 0.466 7 V N 4.450 124.217 119.914 -0.244 0.000 2.435 7 V HA 0.732 4.852 4.120 -0.000 0.000 0.290 7 V C 0.404 176.410 176.094 -0.146 0.000 1.030 7 V CA -0.579 61.549 62.300 -0.287 0.000 0.881 7 V CB 1.682 33.122 31.823 -0.639 0.000 0.983 7 V HN 0.947 nan 8.190 nan 0.000 0.445 8 A N 3.177 125.916 122.820 -0.134 0.000 2.271 8 A HA 0.695 5.015 4.320 -0.000 0.000 0.317 8 A C 0.160 177.714 177.584 -0.050 0.000 1.245 8 A CA -0.380 51.606 52.037 -0.085 0.000 0.857 8 A CB 0.572 19.493 19.000 -0.132 0.000 1.175 8 A HN 0.736 nan 8.150 nan 0.000 0.512 9 T N 3.824 118.390 114.554 0.019 0.000 2.744 9 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 9 T C 0.193 174.898 174.700 0.009 0.000 0.957 9 T CA 0.131 62.255 62.100 0.041 0.000 1.002 9 T CB -0.058 68.862 68.868 0.088 0.000 0.919 9 T HN 0.626 nan 8.240 nan 0.000 0.468 10 I N -0.148 120.421 120.570 -0.002 0.000 2.846 10 I HA 0.788 4.958 4.170 -0.000 0.000 0.307 10 I C -0.499 175.624 176.117 0.010 0.000 1.053 10 I CA -0.834 60.469 61.300 0.006 0.000 1.050 10 I CB 2.647 40.650 38.000 0.005 0.000 1.239 10 I HN 0.320 nan 8.210 nan 0.000 0.439 11 T N 4.288 118.859 114.554 0.029 0.000 3.296 11 T HA 0.378 4.728 4.350 -0.000 0.000 0.333 11 T C -2.191 172.578 174.700 0.114 0.000 1.280 11 T CA -0.583 61.531 62.100 0.025 0.000 1.558 11 T CB 0.594 69.466 68.868 0.007 0.000 0.929 11 T HN 0.607 nan 8.240 nan 0.000 0.596 12 P HA 0.497 nan 4.420 nan 0.000 0.342 12 P C -0.507 177.033 177.300 0.400 0.000 1.384 12 P CA -0.210 63.037 63.100 0.244 0.000 0.837 12 P CB 0.873 32.685 31.700 0.188 0.000 2.025 19 T N 0.633 115.202 114.554 0.026 0.000 2.849 19 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 19 T C 1.647 176.371 174.700 0.039 0.000 1.066 19 T CA 1.516 63.634 62.100 0.029 0.000 1.130 19 T CB -0.263 68.620 68.868 0.025 0.000 0.864 19 T HN 0.263 nan 8.240 nan 0.000 0.481 20 L N -0.166 121.081 121.223 0.041 0.000 2.217 20 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 20 L C 1.939 178.842 176.870 0.055 0.000 1.107 20 L CA 0.735 55.603 54.840 0.046 0.000 0.783 20 L CB -0.115 41.971 42.059 0.045 0.000 0.919 20 L HN 0.288 nan 8.230 nan 0.000 0.442 21 I N -0.644 119.960 120.570 0.056 0.000 2.546 21 I HA -0.250 3.920 4.170 -0.000 0.000 0.255 21 I C 2.422 178.582 176.117 0.072 0.000 1.163 21 I CA 1.032 62.373 61.300 0.069 0.000 1.457 21 I CB -0.382 37.656 38.000 0.063 0.000 1.092 21 I HN 0.266 nan 8.210 nan 0.000 0.434 22 Q N 0.759 120.594 119.800 0.059 0.000 2.050 22 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 22 Q C 2.113 178.165 176.000 0.087 0.000 0.980 22 Q CA 1.662 57.498 55.803 0.054 0.000 0.840 22 Q CB 0.080 28.838 28.738 0.035 0.000 0.898 22 Q HN 0.392 nan 8.270 nan 0.000 0.424 23 K N -0.206 120.252 120.400 0.097 0.000 2.217 23 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 23 K C 1.923 178.599 176.600 0.127 0.000 1.051 23 K CA 0.568 56.936 56.287 0.136 0.000 0.952 23 K CB 0.129 32.685 32.500 0.094 0.000 0.736 23 K HN 0.218 nan 8.250 nan 0.000 0.453 24 I N 1.810 122.438 120.570 0.097 0.000 2.110 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.236 24 I C 1.493 177.692 176.117 0.137 0.000 1.068 24 I CA 1.542 62.893 61.300 0.086 0.000 1.333 24 I CB -1.227 36.821 38.000 0.081 0.000 1.054 24 I HN 0.143 nan 8.210 nan 0.000 0.402 25 N N -0.024 118.768 118.700 0.154 0.000 2.334 25 N HA -0.247 4.493 4.740 -0.000 0.000 0.187 25 N C 1.829 177.446 175.510 0.179 0.000 1.016 25 N CA 0.949 54.093 53.050 0.156 0.000 0.879 25 N CB -0.551 38.005 38.487 0.115 0.000 0.965 25 N HN 0.492 nan 8.380 nan 0.000 0.438 26 H N 0.094 119.197 119.070 0.053 0.000 2.389 26 H HA 0.096 4.652 4.556 -0.000 0.000 0.299 26 H C 0.917 176.270 175.328 0.043 0.000 1.081 26 H CA 0.823 56.896 56.048 0.041 0.000 1.345 26 H CB 0.284 30.065 29.762 0.032 0.000 1.393 26 H HN 0.110 nan 8.280 nan 0.000 0.520 27 R N 0.501 121.037 120.500 0.061 0.000 2.466 27 R HA 0.058 4.398 4.340 -0.000 0.000 0.279 27 R C 1.661 177.992 176.300 0.051 0.000 0.976 27 R CA -0.307 55.778 56.100 -0.025 0.000 1.081 27 R CB 0.369 30.629 30.300 -0.068 0.000 1.215 27 R HN 0.355 nan 8.270 nan 0.000 0.546 28 I N 1.888 122.526 120.570 0.113 0.000 2.300 28 I HA -0.305 3.865 4.170 -0.000 0.000 0.252 28 I C 0.885 177.079 176.117 0.129 0.000 1.119 28 I CA 1.834 63.231 61.300 0.162 0.000 1.384 28 I CB -0.162 37.931 38.000 0.155 0.000 1.062 28 I HN 0.261 nan 8.210 nan 0.000 0.426 29 D N 0.233 120.683 120.400 0.083 0.000 2.347 29 D HA 0.048 4.688 4.640 -0.000 0.000 0.213 29 D C 1.783 178.114 176.300 0.053 0.000 0.985 29 D CA 0.834 54.873 54.000 0.064 0.000 0.879 29 D CB 0.424 41.254 40.800 0.049 0.000 0.919 29 D HN 0.392 nan 8.370 nan 0.000 0.526 30 A N 0.133 122.978 122.820 0.041 0.000 2.267 30 A HA 0.205 4.525 4.320 -0.000 0.000 0.213 30 A C 0.938 178.536 177.584 0.023 0.000 1.192 30 A CA -0.125 51.926 52.037 0.023 0.000 0.851 30 A CB 0.296 19.293 19.000 -0.005 0.000 0.881 30 A HN 0.055 nan 8.150 nan 0.000 0.494 31 I N 0.427 121.027 120.570 0.051 0.000 2.339 31 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 31 I C -0.299 175.890 176.117 0.120 0.000 0.994 31 I CA -0.447 60.876 61.300 0.039 0.000 1.191 31 I CB 1.671 39.661 38.000 -0.016 0.000 1.343 31 I HN 0.081 nan 8.210 nan 0.000 0.458 32 D N 4.660 125.100 120.400 0.067 0.000 2.423 32 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 32 D C 0.004 176.371 176.300 0.111 0.000 1.060 32 D CA 0.887 54.948 54.000 0.103 0.000 0.872 32 D CB 1.473 42.306 40.800 0.054 0.000 1.012 32 D HN 0.162 nan 8.370 nan 0.000 0.503 33 V N 1.859 121.773 119.914 0.000 0.000 2.711 33 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 33 V C -1.159 174.804 176.094 -0.217 0.000 1.097 33 V CA -0.915 61.351 62.300 -0.056 0.000 0.906 33 V CB 2.894 34.642 31.823 -0.124 0.000 1.015 33 V HN -0.089 nan 8.190 nan 0.000 0.427 34 L N 4.086 125.125 121.223 -0.306 0.000 2.272 34 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 34 L C 0.045 176.815 176.870 -0.167 0.000 1.032 34 L CA 0.241 54.825 54.840 -0.426 0.000 0.810 34 L CB 1.320 42.872 42.059 -0.845 0.000 1.205 34 L HN 0.827 nan 8.230 nan 0.000 0.422 35 E N 5.024 125.159 120.200 -0.108 0.000 2.055 35 E HA 0.212 4.562 4.350 -0.000 0.000 0.274 35 E C -1.274 175.323 176.600 -0.005 0.000 0.949 35 E CA -0.838 55.552 56.400 -0.017 0.000 0.775 35 E CB 1.065 30.802 29.700 0.062 0.000 1.097 35 E HN 0.632 nan 8.360 nan 0.000 0.404 36 L N 6.202 127.432 121.223 0.012 0.000 2.334 36 L HA 0.242 4.582 4.340 -0.000 0.000 0.286 36 L C -0.335 176.537 176.870 0.002 0.000 1.108 36 L CA -0.180 54.675 54.840 0.025 0.000 0.875 36 L CB 0.050 42.147 42.059 0.064 0.000 1.246 36 L HN 0.430 nan 8.230 nan 0.000 0.439 37 R N 5.282 125.757 120.500 -0.042 0.000 2.491 37 R HA 0.203 4.543 4.340 -0.000 0.000 0.283 37 R C 0.896 177.050 176.300 -0.242 0.000 1.072 37 R CA 0.126 56.154 56.100 -0.120 0.000 1.048 37 R CB 0.729 30.947 30.300 -0.137 0.000 0.983 37 R HN 0.881 nan 8.270 nan 0.000 0.450 38 I N -1.141 119.249 120.570 -0.301 0.000 4.323 38 I HA 0.068 4.238 4.170 -0.000 0.000 0.328 38 I C 1.050 176.748 176.117 -0.699 0.000 1.310 38 I CA -0.078 60.915 61.300 -0.511 0.000 1.186 38 I CB 0.072 38.034 38.000 -0.063 0.000 1.130 38 I HN 0.413 nan 8.210 nan 0.000 0.411 39 D N 2.206 122.213 120.400 -0.655 0.000 2.411 39 D HA -0.243 4.397 4.640 -0.000 0.000 0.226 39 D C 1.334 177.322 176.300 -0.520 0.000 0.988 39 D CA 0.673 54.152 54.000 -0.868 0.000 0.938 39 D CB -0.178 39.980 40.800 -1.070 0.000 0.883 39 D HN 0.662 nan 8.370 nan 0.000 0.525 40 Q N 0.488 119.943 119.800 -0.575 0.000 2.222 40 Q HA 0.087 4.427 4.340 -0.000 0.000 0.206 40 Q C -0.473 175.428 176.000 -0.166 0.000 0.877 40 Q CA -0.266 55.329 55.803 -0.346 0.000 0.958 40 Q CB -0.583 27.997 28.738 -0.264 0.000 1.075 40 Q HN 0.313 nan 8.270 nan 0.000 0.483 41 F N 1.038 120.950 119.950 -0.063 0.000 2.507 41 F HA 0.405 4.932 4.527 -0.000 0.000 0.325 41 F C 0.342 176.136 175.800 -0.010 0.000 1.116 41 F CA -1.384 56.602 58.000 -0.024 0.000 0.930 41 F CB 1.854 40.859 39.000 0.009 0.000 1.146 41 F HN -0.035 nan 8.300 nan 0.000 0.447 42 E N 3.034 123.357 120.200 0.205 0.000 2.316 42 E HA 0.097 4.447 4.350 -0.000 0.000 0.275 42 E C -0.427 176.307 176.600 0.223 0.000 1.029 42 E CA -0.070 56.428 56.400 0.164 0.000 0.871 42 E CB 0.229 30.001 29.700 0.120 0.000 1.022 42 E HN 0.835 nan 8.360 nan 0.000 0.418 43 N N 1.799 120.698 118.700 0.332 0.000 2.727 43 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 43 N C -0.215 175.506 175.510 0.352 0.000 1.040 43 N CA 0.220 53.517 53.050 0.411 0.000 0.712 43 N CB -1.321 37.304 38.487 0.230 0.000 0.912 43 N HN 0.319 nan 8.380 nan 0.000 0.545 44 V N -1.400 118.750 119.914 0.392 0.000 2.811 44 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 44 V C 1.071 177.338 176.094 0.289 0.000 1.063 44 V CA 0.307 62.803 62.300 0.327 0.000 1.088 44 V CB 1.501 33.527 31.823 0.338 0.000 0.982 44 V HN 0.321 nan 8.190 nan 0.000 0.485 45 T N 0.219 114.894 114.554 0.201 0.000 2.907 45 T HA 0.547 4.897 4.350 -0.000 0.000 0.292 45 T C 0.639 175.410 174.700 0.119 0.000 1.043 45 T CA -0.259 61.925 62.100 0.140 0.000 1.003 45 T CB 1.611 70.536 68.868 0.095 0.000 1.084 45 T HN 0.421 nan 8.240 nan 0.000 0.483 46 V N 1.651 121.616 119.914 0.086 0.000 2.490 46 V HA -0.125 3.995 4.120 -0.000 0.000 0.250 46 V C 2.056 178.190 176.094 0.066 0.000 1.061 46 V CA 2.259 64.601 62.300 0.070 0.000 1.064 46 V CB -1.078 30.770 31.823 0.042 0.000 0.670 46 V HN 0.931 nan 8.190 nan 0.000 0.461 47 D N -0.383 120.052 120.400 0.059 0.000 2.097 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 47 D C 2.255 178.585 176.300 0.050 0.000 0.989 47 D CA 1.140 55.169 54.000 0.048 0.000 0.827 47 D CB -0.219 40.604 40.800 0.038 0.000 0.966 47 D HN 0.471 nan 8.370 nan 0.000 0.456 48 Q N 0.387 120.223 119.800 0.059 0.000 2.050 48 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 48 Q C 2.403 178.444 176.000 0.069 0.000 0.980 48 Q CA 1.021 56.853 55.803 0.047 0.000 0.840 48 Q CB -0.127 28.643 28.738 0.053 0.000 0.898 48 Q HN 0.201 nan 8.270 nan 0.000 0.424 49 V N 1.153 121.134 119.914 0.112 0.000 2.255 49 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 49 V C 2.310 178.462 176.094 0.096 0.000 1.051 49 V CA 1.949 64.329 62.300 0.134 0.000 1.018 49 V CB -1.105 30.801 31.823 0.137 0.000 0.641 49 V HN 0.427 nan 8.190 nan 0.000 0.445 50 A N -0.336 122.529 122.820 0.076 0.000 1.978 50 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 50 A C 2.172 179.789 177.584 0.054 0.000 1.170 50 A CA 2.084 54.159 52.037 0.063 0.000 0.636 50 A CB -0.486 18.546 19.000 0.054 0.000 0.810 50 A HN 0.570 nan 8.150 nan 0.000 0.448 51 E N -0.365 119.862 120.200 0.046 0.000 2.152 51 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 51 E C 1.972 178.593 176.600 0.035 0.000 0.983 51 E CA 1.256 57.675 56.400 0.032 0.000 0.818 51 E CB -0.299 29.411 29.700 0.017 0.000 0.758 51 E HN 0.659 nan 8.360 nan 0.000 0.467 52 M N -0.454 119.175 119.600 0.048 0.000 2.123 52 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 52 M C 2.200 178.545 176.300 0.075 0.000 1.069 52 M CA 1.210 56.545 55.300 0.059 0.000 1.133 52 M CB -0.308 32.348 32.600 0.092 0.000 1.356 52 M HN 0.131 nan 8.290 nan 0.000 0.415 53 I N 0.537 121.158 120.570 0.085 0.000 2.163 53 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 53 I C 2.531 178.695 176.117 0.078 0.000 1.085 53 I CA 1.973 63.328 61.300 0.091 0.000 1.347 53 I CB -0.892 37.161 38.000 0.089 0.000 1.044 53 I HN 0.451 nan 8.210 nan 0.000 0.408 54 T N -1.468 113.122 114.554 0.060 0.000 2.946 54 T HA -0.174 4.176 4.350 -0.000 0.000 0.271 54 T C 1.535 176.263 174.700 0.046 0.000 1.104 54 T CA 0.997 63.125 62.100 0.048 0.000 1.114 54 T CB -0.367 68.524 68.868 0.038 0.000 0.867 54 T HN 0.374 nan 8.240 nan 0.000 0.513 55 K N 0.165 120.596 120.400 0.052 0.000 2.444 55 K HA 0.369 4.689 4.320 -0.000 0.000 0.193 55 K C 0.365 177.005 176.600 0.066 0.000 1.024 55 K CA 0.045 56.362 56.287 0.049 0.000 1.077 55 K CB 0.104 32.629 32.500 0.042 0.000 0.833 55 K HN 0.391 nan 8.250 nan 0.000 0.517 63 F N 1.945 121.904 119.950 0.015 0.000 2.577 63 F HA 0.799 5.326 4.527 -0.000 0.000 0.318 63 F C -0.203 175.605 175.800 0.013 0.000 1.065 63 F CA -1.250 56.757 58.000 0.011 0.000 0.929 63 F CB 0.925 39.928 39.000 0.006 0.000 1.237 63 F HN -0.233 nan 8.300 nan 0.000 0.468 64 K N 1.503 122.081 120.400 0.298 0.000 2.219 64 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 64 K C -1.213 175.541 176.600 0.258 0.000 1.008 64 K CA -0.662 55.748 56.287 0.204 0.000 0.928 64 K CB 1.028 33.600 32.500 0.119 0.000 0.983 64 K HN 0.595 nan 8.250 nan 0.000 0.484 65 L N 3.336 124.670 121.223 0.185 0.000 2.325 65 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 65 L C -1.526 175.394 176.870 0.083 0.000 1.004 65 L CA -0.696 54.236 54.840 0.153 0.000 0.823 65 L CB 1.211 43.375 42.059 0.175 0.000 1.236 65 L HN 0.439 nan 8.230 nan 0.000 0.415 66 L N 6.161 127.412 121.223 0.046 0.000 2.317 66 L HA 0.727 5.067 4.340 -0.000 0.000 0.281 66 L C -1.168 175.732 176.870 0.050 0.000 1.024 66 L CA -0.255 54.608 54.840 0.038 0.000 0.810 66 L CB 1.910 43.974 42.059 0.009 0.000 1.240 66 L HN 0.388 nan 8.230 nan 0.000 0.427 67 V N 4.078 124.028 119.914 0.060 0.000 2.409 67 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 67 V C -0.251 175.887 176.094 0.074 0.000 1.020 67 V CA -0.352 61.987 62.300 0.065 0.000 0.848 67 V CB 1.695 33.561 31.823 0.071 0.000 0.990 67 V HN 0.894 nan 8.190 nan 0.000 0.430 68 T N 4.634 119.227 114.554 0.064 0.000 2.824 68 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 68 T C -1.264 173.473 174.700 0.062 0.000 0.993 68 T CA -0.343 61.802 62.100 0.074 0.000 0.967 68 T CB 1.199 70.096 68.868 0.048 0.000 0.960 68 T HN 0.522 nan 8.240 nan 0.000 0.441 69 Y N 3.251 123.565 120.300 0.024 0.000 2.464 69 Y HA 0.610 5.160 4.550 -0.000 0.000 0.326 69 Y C -0.145 175.763 175.900 0.014 0.000 0.969 69 Y CA -1.252 56.856 58.100 0.014 0.000 1.270 69 Y CB 0.525 39.045 38.460 0.101 0.000 1.103 69 Y HN 0.428 nan 8.280 nan 0.000 0.491 70 R N 3.752 124.051 120.500 -0.335 0.000 2.202 70 R HA 0.270 4.610 4.340 -0.000 0.000 0.334 70 R C -0.294 175.770 176.300 -0.392 0.000 1.036 70 R CA -0.267 55.651 56.100 -0.304 0.000 0.878 70 R CB 0.174 30.251 30.300 -0.371 0.000 1.067 70 R HN 0.731 nan 8.270 nan 0.000 0.457 71 T N 0.832 115.237 114.554 -0.249 0.000 2.930 71 T HA 0.064 4.414 4.350 -0.000 0.000 0.306 71 T C 1.163 175.717 174.700 -0.244 0.000 1.045 71 T CA -0.510 61.460 62.100 -0.217 0.000 1.134 71 T CB 1.054 69.766 68.868 -0.260 0.000 0.961 71 T HN 0.725 nan 8.240 nan 0.000 0.545 72 K N 1.599 121.881 120.400 -0.198 0.000 2.218 72 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 72 K C 1.822 178.312 176.600 -0.184 0.000 1.046 72 K CA 1.242 57.412 56.287 -0.196 0.000 0.933 72 K CB -0.389 32.047 32.500 -0.107 0.000 0.728 72 K HN 0.755 nan 8.250 nan 0.000 0.454 73 L N 0.537 121.673 121.223 -0.146 0.000 2.622 73 L HA -0.046 4.294 4.340 -0.000 0.000 0.233 73 L C 0.518 177.328 176.870 -0.099 0.000 1.156 73 L CA 0.835 55.608 54.840 -0.112 0.000 0.866 73 L CB 0.140 42.141 42.059 -0.098 0.000 0.980 73 L HN 0.232 nan 8.230 nan 0.000 0.448 74 Q N -0.964 118.743 119.800 -0.155 0.000 2.074 74 Q HA 0.239 4.579 4.340 -0.000 0.000 0.265 74 Q C 0.800 176.667 176.000 -0.221 0.000 0.855 74 Q CA 0.436 56.181 55.803 -0.097 0.000 1.083 74 Q CB 1.355 30.042 28.738 -0.086 0.000 1.260 74 Q HN 0.482 nan 8.270 nan 0.000 0.427 75 G N 0.033 108.557 108.800 -0.461 0.000 2.217 75 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 75 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 75 G C 0.474 174.925 174.900 -0.748 0.000 0.990 75 G CA -0.196 44.362 45.100 -0.904 0.000 0.627 75 G HN 0.522 nan 8.290 nan 0.000 0.522 76 G N -1.313 107.138 108.800 -0.581 0.000 2.563 76 G HA2 0.510 4.470 3.960 -0.000 0.000 0.283 76 G HA3 0.510 4.470 3.960 -0.000 0.000 0.283 76 G C 0.268 174.796 174.900 -0.620 0.000 1.309 76 G CA -0.130 44.586 45.100 -0.641 0.000 1.022 76 G HN 0.243 nan 8.290 nan 0.000 0.501 77 Y N -0.524 119.578 120.300 -0.331 0.000 2.481 77 Y HA 0.314 4.864 4.550 -0.000 0.000 0.247 77 Y C 1.839 177.560 175.900 -0.299 0.000 1.151 77 Y CA -0.692 57.242 58.100 -0.275 0.000 1.238 77 Y CB 0.120 38.430 38.460 -0.250 0.000 1.179 77 Y HN 0.502 nan 8.280 nan 0.000 0.524 78 G N 0.986 109.598 108.800 -0.314 0.000 2.334 78 G HA2 0.219 4.179 3.960 -0.000 0.000 0.261 78 G HA3 0.219 4.179 3.960 -0.000 0.000 0.261 78 G C -0.081 174.792 174.900 -0.044 0.000 1.257 78 G CA -0.288 44.600 45.100 -0.353 0.000 0.935 78 G HN 0.314 nan 8.290 nan 0.000 0.480 79 Q N 2.047 121.868 119.800 0.035 0.000 2.788 79 Q HA 0.355 4.695 4.340 -0.000 0.000 0.278 79 Q C -0.889 175.415 176.000 0.506 0.000 1.126 79 Q CA -0.098 55.815 55.803 0.182 0.000 1.017 79 Q CB 0.651 29.477 28.738 0.147 0.000 1.219 79 Q HN 0.611 nan 8.270 nan 0.000 0.503 80 F N -0.311 119.727 119.950 0.148 0.000 2.551 80 F HA 0.384 4.911 4.527 -0.000 0.000 0.316 80 F C 0.795 176.628 175.800 0.055 0.000 1.089 80 F CA -1.313 56.743 58.000 0.093 0.000 0.915 80 F CB 2.148 41.181 39.000 0.055 0.000 1.186 80 F HN 0.117 nan 8.300 nan 0.000 0.456 81 T N 0.928 115.580 114.554 0.162 0.000 2.649 81 T HA -0.142 4.208 4.350 -0.000 0.000 0.337 81 T C 1.031 175.808 174.700 0.129 0.000 1.070 81 T CA 0.032 62.184 62.100 0.086 0.000 1.052 81 T CB 0.327 69.204 68.868 0.015 0.000 0.994 81 T HN 0.634 nan 8.240 nan 0.000 0.544 82 N N 0.476 119.232 118.700 0.092 0.000 2.188 82 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 82 N C 1.347 176.948 175.510 0.151 0.000 1.018 82 N CA 1.391 54.525 53.050 0.139 0.000 0.858 82 N CB -0.063 38.470 38.487 0.078 0.000 0.989 82 N HN 0.467 nan 8.380 nan 0.000 0.426 83 D N -0.891 119.549 120.400 0.068 0.000 2.120 83 D HA -0.069 4.570 4.640 -0.000 0.000 0.202 83 D C 1.985 178.277 176.300 -0.015 0.000 0.972 83 D CA 1.351 55.363 54.000 0.019 0.000 0.837 83 D CB -0.401 40.392 40.800 -0.011 0.000 0.989 83 D HN 0.413 nan 8.370 nan 0.000 0.469 84 S N 0.165 115.844 115.700 -0.036 0.000 2.402 84 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 84 S C 2.110 176.699 174.600 -0.019 0.000 1.021 84 S CA 0.530 58.656 58.200 -0.124 0.000 0.974 84 S CB -0.721 62.274 63.200 -0.341 0.000 0.800 84 S HN 0.341 nan 8.310 nan 0.000 0.484 85 Y N 2.594 122.879 120.300 -0.025 0.000 2.133 85 Y HA 0.089 4.639 4.550 -0.000 0.000 0.287 85 Y C 1.971 177.820 175.900 -0.085 0.000 1.134 85 Y CA 1.057 59.122 58.100 -0.057 0.000 1.133 85 Y CB -0.658 37.797 38.460 -0.008 0.000 0.987 85 Y HN 0.168 nan 8.280 nan 0.000 0.502 86 L N 0.590 121.685 121.223 -0.213 0.000 2.079 86 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 86 L C 2.124 178.835 176.870 -0.266 0.000 1.081 86 L CA 1.564 56.219 54.840 -0.308 0.000 0.752 86 L CB -0.648 41.363 42.059 -0.080 0.000 0.896 86 L HN 0.355 nan 8.230 nan 0.000 0.433 87 N N -0.049 118.546 118.700 -0.176 0.000 2.270 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 87 N C 1.798 177.216 175.510 -0.152 0.000 1.016 87 N CA 0.965 53.926 53.050 -0.148 0.000 0.870 87 N CB -0.229 38.191 38.487 -0.112 0.000 0.979 87 N HN 0.205 nan 8.380 nan 0.000 0.431 88 L N 1.253 122.372 121.223 -0.173 0.000 2.093 88 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 88 L C 1.833 178.596 176.870 -0.178 0.000 1.085 88 L CA 1.283 56.039 54.840 -0.141 0.000 0.755 88 L CB -0.491 41.485 42.059 -0.138 0.000 0.904 88 L HN -0.019 nan 8.230 nan 0.000 0.435 89 I N -0.816 119.572 120.570 -0.303 0.000 2.226 89 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 89 I C 2.681 178.703 176.117 -0.159 0.000 1.100 89 I CA 1.613 62.749 61.300 -0.272 0.000 1.374 89 I CB -1.492 36.249 38.000 -0.432 0.000 1.057 89 I HN 0.386 nan 8.210 nan 0.000 0.413 90 S N 0.507 116.120 115.700 -0.146 0.000 2.368 90 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 90 S C 1.628 176.213 174.600 -0.025 0.000 1.029 90 S CA 1.465 59.637 58.200 -0.046 0.000 0.988 90 S CB -0.134 62.977 63.200 -0.148 0.000 0.838 90 S HN 0.369 nan 8.310 nan 0.000 0.462 91 D N 1.342 121.699 120.400 -0.071 0.000 2.178 91 D HA -0.027 4.612 4.640 -0.000 0.000 0.202 91 D C 1.923 178.190 176.300 -0.054 0.000 0.974 91 D CA 0.635 54.604 54.000 -0.052 0.000 0.841 91 D CB -0.406 40.370 40.800 -0.040 0.000 0.953 91 D HN 0.386 nan 8.370 nan 0.000 0.478 92 L N 0.846 122.035 121.223 -0.058 0.000 2.189 92 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 92 L C 2.450 179.278 176.870 -0.070 0.000 1.097 92 L CA 0.914 55.730 54.840 -0.039 0.000 0.764 92 L CB -0.429 41.611 42.059 -0.033 0.000 0.900 92 L HN -0.004 nan 8.230 nan 0.000 0.436 93 A N 0.244 122.965 122.820 -0.164 0.000 2.024 93 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 93 A C 1.955 179.398 177.584 -0.235 0.000 1.164 93 A CA 1.791 53.631 52.037 -0.328 0.000 0.643 93 A CB -0.491 18.031 19.000 -0.796 0.000 0.806 93 A HN 0.499 nan 8.150 nan 0.000 0.451 94 N N 0.114 118.737 118.700 -0.128 0.000 2.309 94 N HA -0.026 4.714 4.740 -0.000 0.000 0.182 94 N C 0.485 176.057 175.510 0.103 0.000 1.018 94 N CA 0.598 53.689 53.050 0.068 0.000 0.876 94 N CB -0.358 38.168 38.487 0.066 0.000 0.972 94 N HN 0.525 nan 8.380 nan 0.000 0.434 95 I N 2.461 123.067 120.570 0.060 0.000 2.505 95 I HA -0.032 4.138 4.170 -0.000 0.000 0.287 95 I C 0.977 177.140 176.117 0.077 0.000 1.104 95 I CA -0.225 61.115 61.300 0.066 0.000 1.387 95 I CB 0.439 38.472 38.000 0.056 0.000 1.404 95 I HN -0.110 nan 8.210 nan 0.000 0.528 96 N N 4.978 123.724 118.700 0.077 0.000 2.166 96 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 96 N C 2.008 177.555 175.510 0.061 0.000 1.019 96 N CA 1.330 54.422 53.050 0.071 0.000 0.856 96 N CB -0.153 38.367 38.487 0.055 0.000 0.993 96 N HN 0.790 nan 8.380 nan 0.000 0.426 97 G N -0.006 108.830 108.800 0.059 0.000 2.625 97 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.214 97 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.214 97 G C 0.428 175.372 174.900 0.073 0.000 1.132 97 G CA -0.005 45.131 45.100 0.061 0.000 0.782 97 G HN 0.228 nan 8.290 nan 0.000 0.538 98 I N 1.205 121.818 120.570 0.071 0.000 2.352 98 I HA 0.151 4.321 4.170 -0.000 0.000 0.290 98 I C 0.232 176.392 176.117 0.071 0.000 1.036 98 I CA -0.405 60.938 61.300 0.073 0.000 1.336 98 I CB 1.493 39.529 38.000 0.061 0.000 1.407 98 I HN 0.009 nan 8.210 nan 0.000 0.497 99 D N 5.942 126.389 120.400 0.078 0.000 2.324 99 D HA 0.169 4.809 4.640 -0.000 0.000 0.212 99 D C 0.199 176.549 176.300 0.083 0.000 0.984 99 D CA 1.080 55.128 54.000 0.080 0.000 0.885 99 D CB 0.610 41.463 40.800 0.088 0.000 0.996 99 D HN 0.412 nan 8.370 nan 0.000 0.505 100 M N 0.927 120.572 119.600 0.075 0.000 2.386 100 M HA 0.440 4.920 4.480 -0.000 0.000 0.293 100 M C -0.996 175.340 176.300 0.060 0.000 1.120 100 M CA -0.393 54.951 55.300 0.074 0.000 0.909 100 M CB 3.474 36.106 32.600 0.053 0.000 1.661 100 M HN -0.300 nan 8.290 nan 0.000 0.452 101 I N 1.214 121.820 120.570 0.061 0.000 2.509 101 I HA 0.360 4.530 4.170 -0.000 0.000 0.293 101 I C -0.841 175.316 176.117 0.067 0.000 1.020 101 I CA -0.643 60.687 61.300 0.050 0.000 1.088 101 I CB 2.005 40.014 38.000 0.016 0.000 1.267 101 I HN 0.648 nan 8.210 nan 0.000 0.430 102 D N 6.546 126.995 120.400 0.083 0.000 2.329 102 D HA 0.334 4.974 4.640 -0.000 0.000 0.232 102 D C -1.303 175.075 176.300 0.129 0.000 1.088 102 D CA -0.379 53.690 54.000 0.115 0.000 0.835 102 D CB 1.794 42.674 40.800 0.135 0.000 1.078 102 D HN 0.236 nan 8.370 nan 0.000 0.495 103 I N 3.130 123.773 120.570 0.121 0.000 2.378 103 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 103 I C -0.081 176.181 176.117 0.241 0.000 0.992 103 I CA -0.632 60.747 61.300 0.133 0.000 1.154 103 I CB 1.451 39.422 38.000 -0.049 0.000 1.315 103 I HN 0.274 nan 8.210 nan 0.000 0.448 104 E N 5.362 125.780 120.200 0.363 0.000 2.374 104 E HA 0.178 4.528 4.350 -0.000 0.000 0.260 104 E C -1.571 175.228 176.600 0.332 0.000 1.101 104 E CA -0.131 56.454 56.400 0.309 0.000 0.907 104 E CB 0.973 30.786 29.700 0.189 0.000 1.014 104 E HN 0.613 nan 8.360 nan 0.000 0.427 105 W N 1.333 122.638 121.300 0.009 0.000 2.781 105 W HA 0.258 4.918 4.660 -0.000 0.000 0.345 105 W C -1.387 174.929 176.519 -0.337 0.000 1.085 105 W CA -0.313 56.933 57.345 -0.165 0.000 1.198 105 W CB 1.284 30.642 29.460 -0.171 0.000 1.423 105 W HN 0.377 nan 8.180 nan 0.000 0.532 106 Q N 4.177 122.986 119.800 -1.651 0.000 2.638 106 Q HA 0.373 4.713 4.340 -0.000 0.000 0.227 106 Q C 0.137 175.243 176.000 -1.490 0.000 0.842 106 Q CA -0.125 54.745 55.803 -1.555 0.000 1.095 106 Q CB 0.452 28.774 28.738 -0.693 0.000 1.595 106 Q HN 0.697 nan 8.270 nan 0.000 0.511 107 A N 3.542 125.416 122.820 -1.576 0.000 1.968 107 A HA -0.363 3.957 4.320 -0.000 0.000 0.227 107 A C 1.484 178.867 177.584 -0.334 0.000 1.381 107 A CA 2.874 54.539 52.037 -0.619 0.000 0.697 107 A CB -1.039 17.836 19.000 -0.208 0.000 0.836 107 A HN 1.015 nan 8.150 nan 0.000 0.497 108 D N -1.586 118.628 120.400 -0.311 0.000 2.379 108 D HA 0.165 4.805 4.640 -0.000 0.000 0.243 108 D C 0.432 176.614 176.300 -0.196 0.000 1.088 108 D CA -0.114 53.775 54.000 -0.185 0.000 0.925 108 D CB -0.477 40.235 40.800 -0.146 0.000 0.888 108 D HN 0.390 nan 8.370 nan 0.000 0.529 109 I N 0.967 121.354 120.570 -0.306 0.000 2.754 109 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 109 I C 0.155 176.186 176.117 -0.143 0.000 1.166 109 I CA -0.363 60.751 61.300 -0.311 0.000 1.417 109 I CB 0.781 38.417 38.000 -0.608 0.000 1.382 109 I HN -0.069 nan 8.210 nan 0.000 0.588 110 D N 6.959 127.315 120.400 -0.073 0.000 2.435 110 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 110 D C 1.289 177.652 176.300 0.104 0.000 1.215 110 D CA 0.170 54.187 54.000 0.029 0.000 0.947 110 D CB 0.139 40.974 40.800 0.059 0.000 1.048 110 D HN 0.441 nan 8.370 nan 0.000 0.512 111 I N 2.502 123.156 120.570 0.140 0.000 2.077 111 I HA -0.409 3.761 4.170 -0.000 0.000 0.231 111 I C 2.203 178.523 176.117 0.339 0.000 1.011 111 I CA 1.383 62.866 61.300 0.305 0.000 1.304 111 I CB -0.370 37.755 38.000 0.209 0.000 1.019 111 I HN 0.435 nan 8.210 nan 0.000 0.388 112 E N 0.620 120.939 120.200 0.198 0.000 2.113 112 E HA -0.371 3.979 4.350 -0.000 0.000 0.210 112 E C 2.163 178.871 176.600 0.181 0.000 1.040 112 E CA 2.251 58.747 56.400 0.161 0.000 0.847 112 E CB -0.311 29.446 29.700 0.095 0.000 0.755 112 E HN 0.391 nan 8.360 nan 0.000 0.459 113 K N -0.124 120.374 120.400 0.163 0.000 2.032 113 K HA -0.251 4.068 4.320 -0.000 0.000 0.209 113 K C 2.169 178.870 176.600 0.169 0.000 1.048 113 K CA 1.761 58.130 56.287 0.136 0.000 0.927 113 K CB -0.128 32.445 32.500 0.121 0.000 0.712 113 K HN 0.140 nan 8.250 nan 0.000 0.441 114 H N 0.085 119.217 119.070 0.103 0.000 2.267 114 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 114 H C 2.060 177.465 175.328 0.128 0.000 1.080 114 H CA 2.110 58.187 56.048 0.049 0.000 1.278 114 H CB -0.241 29.486 29.762 -0.059 0.000 1.365 114 H HN 0.221 nan 8.280 nan 0.000 0.489 115 Q N 0.739 120.819 119.800 0.466 0.000 2.234 115 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 115 Q C 2.328 178.458 176.000 0.216 0.000 0.980 115 Q CA 1.645 57.715 55.803 0.445 0.000 0.869 115 Q CB -0.143 28.818 28.738 0.372 0.000 0.912 115 Q HN 0.384 nan 8.270 nan 0.000 0.436 116 R N -0.796 119.798 120.500 0.157 0.000 2.062 116 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 116 R C 1.854 178.199 176.300 0.076 0.000 1.128 116 R CA 1.264 57.422 56.100 0.096 0.000 0.960 116 R CB -0.137 30.202 30.300 0.065 0.000 0.855 116 R HN 0.289 nan 8.270 nan 0.000 0.432 117 I N 1.003 121.589 120.570 0.027 0.000 2.315 117 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 117 I C 2.248 178.385 176.117 0.032 0.000 1.117 117 I CA 1.314 62.609 61.300 -0.009 0.000 1.404 117 I CB -0.772 37.145 38.000 -0.139 0.000 1.071 117 I HN 0.288 nan 8.210 nan 0.000 0.419 118 I N 0.505 121.085 120.570 0.017 0.000 2.202 118 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 118 I C 2.423 178.589 176.117 0.081 0.000 1.091 118 I CA 1.375 62.697 61.300 0.036 0.000 1.368 118 I CB -0.511 37.531 38.000 0.069 0.000 1.058 118 I HN 0.165 nan 8.210 nan 0.000 0.410 119 T N -0.871 113.752 114.554 0.115 0.000 2.833 119 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 119 T C 1.802 176.580 174.700 0.130 0.000 1.054 119 T CA 1.817 63.985 62.100 0.113 0.000 1.135 119 T CB -0.453 68.484 68.868 0.113 0.000 0.869 119 T HN 0.464 nan 8.240 nan 0.000 0.466 120 H N 1.262 120.361 119.070 0.048 0.000 2.321 120 H HA 0.068 4.624 4.556 -0.000 0.000 0.300 120 H C 1.991 177.360 175.328 0.069 0.000 1.087 120 H CA 1.354 57.437 56.048 0.059 0.000 1.319 120 H CB -0.612 29.144 29.762 -0.011 0.000 1.379 120 H HN 0.268 nan 8.280 nan 0.000 0.501 121 L N 0.020 121.138 121.223 -0.175 0.000 2.083 121 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 121 L C 2.582 179.421 176.870 -0.051 0.000 1.083 121 L CA 1.598 56.309 54.840 -0.216 0.000 0.752 121 L CB -0.484 41.518 42.059 -0.095 0.000 0.899 121 L HN 0.448 nan 8.230 nan 0.000 0.433 122 Q N -0.590 119.217 119.800 0.012 0.000 2.230 122 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 122 Q C 2.136 178.169 176.000 0.056 0.000 0.963 122 Q CA 0.943 56.772 55.803 0.043 0.000 0.866 122 Q CB -0.021 28.747 28.738 0.051 0.000 0.931 122 Q HN 0.471 nan 8.270 nan 0.000 0.452 123 Q N -0.622 119.224 119.800 0.077 0.000 2.291 123 Q HA -0.133 4.207 4.340 -0.000 0.000 0.205 123 Q C 0.311 176.355 176.000 0.073 0.000 0.970 123 Q CA 0.989 56.845 55.803 0.088 0.000 0.876 123 Q CB 0.284 29.111 28.738 0.148 0.000 0.935 123 Q HN 0.373 nan 8.270 nan 0.000 0.455 124 Y N 0.382 120.609 120.300 -0.122 0.000 2.532 124 Y HA 0.178 4.728 4.550 -0.000 0.000 0.283 124 Y C -0.054 175.811 175.900 -0.058 0.000 1.181 124 Y CA -0.388 57.649 58.100 -0.104 0.000 1.256 124 Y CB 0.216 38.574 38.460 -0.169 0.000 1.112 124 Y HN 0.090 nan 8.280 nan 0.000 0.521 125 N N 0.429 119.173 118.700 0.074 0.000 2.735 125 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 125 N C -0.942 174.607 175.510 0.064 0.000 1.083 125 N CA 0.708 53.788 53.050 0.050 0.000 0.703 125 N CB -0.685 37.818 38.487 0.027 0.000 1.005 125 N HN 0.215 nan 8.380 nan 0.000 0.550 126 K N 1.293 121.733 120.400 0.067 0.000 2.159 126 K HA 0.308 4.628 4.320 -0.000 0.000 0.266 126 K C 0.562 177.205 176.600 0.071 0.000 0.975 126 K CA -0.297 56.028 56.287 0.062 0.000 0.865 126 K CB 1.382 33.902 32.500 0.033 0.000 1.087 126 K HN 0.167 nan 8.250 nan 0.000 0.446 127 E N 1.617 121.876 120.200 0.099 0.000 2.290 127 E HA 0.145 4.495 4.350 -0.000 0.000 0.277 127 E C -0.439 176.254 176.600 0.156 0.000 1.035 127 E CA -0.398 56.089 56.400 0.145 0.000 0.873 127 E CB 1.071 30.906 29.700 0.226 0.000 1.029 127 E HN 0.134 nan 8.360 nan 0.000 0.419 128 V N 5.379 125.384 119.914 0.152 0.000 2.481 128 V HA 0.301 4.421 4.120 -0.000 0.000 0.286 128 V C 0.211 176.432 176.094 0.212 0.000 1.042 128 V CA -0.433 61.951 62.300 0.139 0.000 0.928 128 V CB 1.035 32.913 31.823 0.092 0.000 0.986 128 V HN 0.575 nan 8.190 nan 0.000 0.462 129 I N 5.509 126.184 120.570 0.175 0.000 2.437 129 I HA 0.364 4.534 4.170 -0.000 0.000 0.279 129 I C -0.565 175.644 176.117 0.154 0.000 1.028 129 I CA -0.478 60.938 61.300 0.193 0.000 1.142 129 I CB 1.609 39.687 38.000 0.131 0.000 1.266 129 I HN 0.495 nan 8.210 nan 0.000 0.461 130 I N 7.077 127.737 120.570 0.149 0.000 2.396 130 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 130 I C 0.421 176.631 176.117 0.155 0.000 1.056 130 I CA 0.702 62.082 61.300 0.133 0.000 1.365 130 I CB 0.659 38.710 38.000 0.084 0.000 1.407 130 I HN 0.598 nan 8.210 nan 0.000 0.509 131 S N 6.041 121.863 115.700 0.203 0.000 2.599 131 S HA 0.603 5.073 4.470 -0.000 0.000 0.294 131 S C -0.839 173.958 174.600 0.328 0.000 1.094 131 S CA -0.672 57.655 58.200 0.212 0.000 0.931 131 S CB 1.421 64.765 63.200 0.240 0.000 1.093 131 S HN 0.805 nan 8.310 nan 0.000 0.488 132 H N 0.338 119.464 119.070 0.094 0.000 2.966 132 H HA 0.459 5.015 4.556 -0.000 0.000 0.347 132 H C -1.527 173.773 175.328 -0.047 0.000 1.048 132 H CA -0.604 55.541 56.048 0.161 0.000 1.295 132 H CB 1.149 31.031 29.762 0.199 0.000 1.744 132 H HN 0.834 nan 8.280 nan 0.000 0.513 133 H N 2.388 121.513 119.070 0.092 0.000 2.621 133 H HA 0.307 4.863 4.556 -0.000 0.000 0.360 133 H C -0.360 174.852 175.328 -0.192 0.000 1.163 133 H CA -0.905 55.068 56.048 -0.126 0.000 1.194 133 H CB 1.535 31.337 29.762 0.067 0.000 1.649 133 H HN 0.482 nan 8.280 nan 0.000 0.532 134 N N 2.378 120.967 118.700 -0.184 0.000 2.701 134 N HA 0.042 4.782 4.740 -0.000 0.000 0.258 134 N C -1.006 174.417 175.510 -0.145 0.000 1.262 134 N CA -0.231 52.747 53.050 -0.120 0.000 0.780 134 N CB 0.049 38.393 38.487 -0.237 0.000 1.380 134 N HN 0.407 nan 8.380 nan 0.000 0.548 135 F N 1.155 121.067 119.950 -0.063 0.000 2.802 135 F HA 0.179 4.706 4.527 -0.000 0.000 0.300 135 F C 1.500 177.279 175.800 -0.035 0.000 1.168 135 F CA 0.320 58.288 58.000 -0.053 0.000 1.433 135 F CB 0.481 39.453 39.000 -0.046 0.000 1.115 135 F HN 0.420 nan 8.300 nan 0.000 0.582 136 E N -0.619 119.640 120.200 0.099 0.000 2.251 136 E HA 0.118 4.468 4.350 -0.000 0.000 0.194 136 E C 0.774 177.376 176.600 0.003 0.000 0.964 136 E CA 0.584 57.037 56.400 0.089 0.000 0.868 136 E CB 0.303 30.049 29.700 0.077 0.000 0.828 136 E HN 0.237 nan 8.360 nan 0.000 0.481 137 S N -1.697 113.901 115.700 -0.170 0.000 2.656 137 S HA 0.414 4.884 4.470 -0.000 0.000 0.265 137 S C -1.002 173.396 174.600 -0.336 0.000 1.132 137 S CA -1.054 56.882 58.200 -0.439 0.000 0.819 137 S CB 1.379 64.406 63.200 -0.289 0.000 1.119 137 S HN -0.160 nan 8.310 nan 0.000 0.476 138 T N 2.997 117.341 114.554 -0.350 0.000 2.809 138 T HA 0.630 4.980 4.350 -0.000 0.000 0.296 138 T C -2.759 171.846 174.700 -0.159 0.000 1.015 138 T CA -0.875 61.082 62.100 -0.238 0.000 0.954 138 T CB 1.033 69.768 68.868 -0.222 0.000 0.950 138 T HN 0.449 nan 8.240 nan 0.000 0.450 139 P HA 0.206 nan 4.420 nan 0.000 0.269 139 P C -2.420 174.847 177.300 -0.055 0.000 1.217 139 P CA -1.093 61.966 63.100 -0.068 0.000 0.783 139 P CB -0.226 31.448 31.700 -0.043 0.000 0.898 140 P HA -0.064 nan 4.420 nan 0.000 0.270 140 P C 0.949 178.240 177.300 -0.014 0.000 1.221 140 P CA -0.202 62.884 63.100 -0.022 0.000 0.788 140 P CB 0.286 31.978 31.700 -0.014 0.000 0.904 141 L N 2.699 123.916 121.223 -0.010 0.000 1.978 141 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 141 L C 1.865 178.756 176.870 0.035 0.000 1.075 141 L CA 2.350 57.194 54.840 0.006 0.000 0.767 141 L CB -1.471 40.591 42.059 0.004 0.000 0.890 141 L HN 0.511 nan 8.230 nan 0.000 0.434 142 D N -1.347 119.071 120.400 0.029 0.000 2.133 142 D HA -0.302 4.338 4.640 -0.000 0.000 0.195 142 D C 1.876 178.232 176.300 0.094 0.000 0.997 142 D CA 1.668 55.695 54.000 0.045 0.000 0.840 142 D CB -0.420 40.382 40.800 0.004 0.000 0.947 142 D HN 0.488 nan 8.370 nan 0.000 0.452 143 E N 0.343 120.587 120.200 0.073 0.000 2.150 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 143 E C 2.403 179.096 176.600 0.155 0.000 0.985 143 E CA 0.350 56.832 56.400 0.136 0.000 0.814 143 E CB -0.310 29.436 29.700 0.077 0.000 0.752 143 E HN 0.386 nan 8.360 nan 0.000 0.466 144 L N -0.157 121.100 121.223 0.057 0.000 2.005 144 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 144 L C 2.657 179.558 176.870 0.051 0.000 1.072 144 L CA 1.516 56.333 54.840 -0.038 0.000 0.744 144 L CB -0.410 41.614 42.059 -0.057 0.000 0.895 144 L HN 0.201 nan 8.230 nan 0.000 0.433 145 Q N -0.614 119.294 119.800 0.179 0.000 2.135 145 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 145 Q C 2.075 178.267 176.000 0.319 0.000 0.981 145 Q CA 1.850 57.828 55.803 0.292 0.000 0.856 145 Q CB -0.110 28.750 28.738 0.203 0.000 0.902 145 Q HN 0.387 nan 8.270 nan 0.000 0.425 146 F N 0.481 120.500 119.950 0.115 0.000 2.084 146 F HA -0.190 4.337 4.527 -0.000 0.000 0.296 146 F C 1.961 177.847 175.800 0.143 0.000 1.111 146 F CA 1.110 59.194 58.000 0.140 0.000 1.224 146 F CB -0.466 38.593 39.000 0.098 0.000 0.991 146 F HN 0.160 nan 8.300 nan 0.000 0.471 147 I N -0.159 120.406 120.570 -0.007 0.000 2.335 147 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 147 I C 2.145 178.026 176.117 -0.392 0.000 1.129 147 I CA 1.812 62.944 61.300 -0.281 0.000 1.402 147 I CB -0.971 37.004 38.000 -0.043 0.000 1.069 147 I HN 0.223 nan 8.210 nan 0.000 0.424 148 F N -0.030 119.809 119.950 -0.186 0.000 2.146 148 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 148 F C 2.357 178.111 175.800 -0.076 0.000 1.096 148 F CA 1.122 58.991 58.000 -0.219 0.000 1.275 148 F CB -0.402 38.478 39.000 -0.200 0.000 1.008 148 F HN 0.070 nan 8.300 nan 0.000 0.480 149 F N 1.485 121.466 119.950 0.053 0.000 2.069 149 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 149 F C 2.327 178.017 175.800 -0.182 0.000 1.113 149 F CA 1.606 59.603 58.000 -0.005 0.000 1.214 149 F CB -0.500 38.469 39.000 -0.050 0.000 0.978 149 F HN -0.284 nan 8.300 nan 0.000 0.474 150 K N 0.024 120.164 120.400 -0.433 0.000 2.063 150 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 150 K C 2.163 178.496 176.600 -0.445 0.000 1.048 150 K CA 1.958 57.927 56.287 -0.530 0.000 0.928 150 K CB -0.785 31.328 32.500 -0.646 0.000 0.713 150 K HN 0.404 nan 8.250 nan 0.000 0.442 151 M N 1.033 120.267 119.600 -0.609 0.000 2.296 151 M HA -0.167 4.313 4.480 -0.000 0.000 0.265 151 M C 1.845 178.155 176.300 0.017 0.000 1.064 151 M CA 1.439 56.519 55.300 -0.367 0.000 1.109 151 M CB -0.254 32.105 32.600 -0.401 0.000 1.396 151 M HN 0.100 nan 8.290 nan 0.000 0.430 152 Q N -0.466 119.330 119.800 -0.008 0.000 2.403 152 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 152 Q C 1.302 177.279 176.000 -0.038 0.000 0.932 152 Q CA 0.575 56.425 55.803 0.079 0.000 0.945 152 Q CB -0.135 28.750 28.738 0.244 0.000 1.045 152 Q HN 0.078 nan 8.270 nan 0.000 0.511 153 K N 0.125 120.424 120.400 -0.169 0.000 2.288 153 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 153 K C 0.162 176.565 176.600 -0.328 0.000 1.048 153 K CA 0.637 56.705 56.287 -0.365 0.000 0.956 153 K CB -0.009 32.148 32.500 -0.571 0.000 0.746 153 K HN 0.365 nan 8.250 nan 0.000 0.461 154 F N 1.010 120.932 119.950 -0.046 0.000 2.692 154 F HA 0.133 4.660 4.527 -0.000 0.000 0.303 154 F C -0.068 175.739 175.800 0.011 0.000 1.114 154 F CA -0.765 57.242 58.000 0.011 0.000 1.361 154 F CB -0.933 38.108 39.000 0.068 0.000 1.063 154 F HN -0.046 nan 8.300 nan 0.000 0.550 155 N N 0.815 119.588 118.700 0.121 0.000 2.666 155 N HA -0.177 4.563 4.740 -0.000 0.000 0.274 155 N C -2.574 172.998 175.510 0.103 0.000 1.043 155 N CA 0.307 53.405 53.050 0.080 0.000 0.782 155 N CB -0.780 37.729 38.487 0.036 0.000 0.912 155 N HN 0.227 nan 8.380 nan 0.000 0.556 156 P HA 0.265 nan 4.420 nan 0.000 0.287 156 P C 0.207 177.547 177.300 0.066 0.000 1.296 156 P CA -0.331 62.837 63.100 0.112 0.000 0.811 156 P CB 1.076 32.858 31.700 0.138 0.000 1.211 157 E N -0.865 119.372 120.200 0.063 0.000 2.076 157 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 157 E C -0.160 176.312 176.600 -0.214 0.000 0.979 157 E CA 1.641 57.993 56.400 -0.079 0.000 0.807 157 E CB -0.418 29.274 29.700 -0.013 0.000 0.761 157 E HN 0.459 nan 8.360 nan 0.000 0.454 158 Y N -1.679 118.662 120.300 0.068 0.000 2.477 158 Y HA 0.487 5.037 4.550 -0.000 0.000 0.347 158 Y C -0.746 175.190 175.900 0.060 0.000 0.981 158 Y CA -1.255 56.884 58.100 0.064 0.000 1.033 158 Y CB 1.971 40.470 38.460 0.065 0.000 1.245 158 Y HN -0.282 nan 8.280 nan 0.000 0.455 159 V N 4.131 124.159 119.914 0.189 0.000 2.417 159 V HA 0.565 4.685 4.120 -0.000 0.000 0.291 159 V C -1.110 175.076 176.094 0.152 0.000 1.024 159 V CA -0.628 61.736 62.300 0.107 0.000 0.861 159 V CB 1.318 33.110 31.823 -0.051 0.000 0.985 159 V HN 0.801 nan 8.190 nan 0.000 0.436 160 K N 5.861 126.351 120.400 0.150 0.000 2.345 160 K HA 0.688 5.008 4.320 -0.000 0.000 0.255 160 K C -1.998 174.590 176.600 -0.019 0.000 0.934 160 K CA -0.856 55.494 56.287 0.104 0.000 0.801 160 K CB 1.859 34.402 32.500 0.073 0.000 1.137 160 K HN 0.624 nan 8.250 nan 0.000 0.424 161 L N 3.652 124.808 121.223 -0.111 0.000 2.457 161 L HA 0.559 4.899 4.340 -0.000 0.000 0.266 161 L C -1.606 175.033 176.870 -0.385 0.000 0.979 161 L CA -0.144 54.482 54.840 -0.357 0.000 0.857 161 L CB 1.526 43.130 42.059 -0.759 0.000 1.213 161 L HN 0.720 nan 8.230 nan 0.000 0.418 162 A N 5.011 127.509 122.820 -0.536 0.000 2.304 162 A HA 0.866 5.186 4.320 -0.000 0.000 0.323 162 A C -0.862 176.417 177.584 -0.508 0.000 1.195 162 A CA -0.141 51.577 52.037 -0.532 0.000 0.826 162 A CB 1.223 19.802 19.000 -0.700 0.000 1.184 162 A HN 1.217 nan 8.150 nan 0.000 0.496 163 V N 0.033 119.697 119.914 -0.416 0.000 3.049 163 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 163 V C -0.570 175.327 176.094 -0.328 0.000 1.148 163 V CA -1.013 61.061 62.300 -0.376 0.000 0.990 163 V CB 1.787 33.419 31.823 -0.319 0.000 1.039 163 V HN 0.909 nan 8.190 nan 0.000 0.430 164 M N 6.118 125.534 119.600 -0.306 0.000 2.084 164 M HA 0.596 5.076 4.480 -0.000 0.000 0.351 164 M C -2.582 173.552 176.300 -0.278 0.000 1.240 164 M CA -2.261 52.893 55.300 -0.242 0.000 1.083 164 M CB 1.149 33.652 32.600 -0.162 0.000 1.593 164 M HN 0.657 nan 8.290 nan 0.000 0.463 165 P HA 0.190 nan 4.420 nan 0.000 0.279 165 P C -0.769 176.518 177.300 -0.022 0.000 1.252 165 P CA 0.065 63.078 63.100 -0.144 0.000 0.811 165 P CB 0.821 32.470 31.700 -0.084 0.000 1.035 166 H N -0.107 118.938 119.070 -0.043 0.000 3.360 166 H HA 0.162 4.718 4.556 -0.000 0.000 0.262 166 H C 0.216 175.528 175.328 -0.027 0.000 1.149 166 H CA -0.388 55.642 56.048 -0.030 0.000 1.181 166 H CB 0.680 30.427 29.762 -0.026 0.000 1.564 166 H HN 0.558 nan 8.280 nan 0.000 0.565 167 N N -1.321 117.428 118.700 0.082 0.000 3.116 167 N HA 0.072 4.812 4.740 -0.000 0.000 0.244 167 N C -0.229 175.283 175.510 0.003 0.000 1.485 167 N CA -0.830 52.241 53.050 0.035 0.000 0.884 167 N CB 1.219 39.726 38.487 0.033 0.000 1.415 167 N HN -0.260 nan 8.380 nan 0.000 0.524 168 K N -0.443 119.955 120.400 -0.004 0.000 2.063 168 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 168 K C 0.785 177.367 176.600 -0.031 0.000 1.048 168 K CA 1.561 57.837 56.287 -0.018 0.000 0.928 168 K CB -0.350 32.142 32.500 -0.012 0.000 0.713 168 K HN 0.423 nan 8.250 nan 0.000 0.442 169 N N 1.384 120.069 118.700 -0.025 0.000 2.223 169 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 169 N C 1.177 176.658 175.510 -0.049 0.000 1.016 169 N CA 1.218 54.247 53.050 -0.034 0.000 0.863 169 N CB -0.311 38.162 38.487 -0.022 0.000 0.983 169 N HN 0.191 nan 8.380 nan 0.000 0.429 170 D N 0.268 120.637 120.400 -0.051 0.000 2.218 170 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 170 D C 1.975 178.219 176.300 -0.094 0.000 0.976 170 D CA 0.379 54.332 54.000 -0.078 0.000 0.853 170 D CB 0.040 40.784 40.800 -0.094 0.000 0.939 170 D HN 0.057 nan 8.370 nan 0.000 0.481 171 V N 0.667 120.531 119.914 -0.084 0.000 2.346 171 V HA -0.145 3.975 4.120 -0.000 0.000 0.244 171 V C 2.592 178.609 176.094 -0.128 0.000 1.037 171 V CA 0.892 63.131 62.300 -0.101 0.000 1.029 171 V CB -0.323 31.450 31.823 -0.082 0.000 0.663 171 V HN 0.167 nan 8.190 nan 0.000 0.454 172 L N 0.127 121.282 121.223 -0.114 0.000 2.083 172 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 172 L C 2.237 179.029 176.870 -0.130 0.000 1.083 172 L CA 1.866 56.623 54.840 -0.140 0.000 0.752 172 L CB -0.807 41.195 42.059 -0.096 0.000 0.899 172 L HN 0.444 nan 8.230 nan 0.000 0.433 173 N N -0.146 118.498 118.700 -0.093 0.000 2.084 173 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 173 N C 1.882 177.350 175.510 -0.070 0.000 1.030 173 N CA 0.742 53.750 53.050 -0.070 0.000 0.849 173 N CB -0.075 38.377 38.487 -0.059 0.000 1.012 173 N HN 0.212 nan 8.380 nan 0.000 0.423 174 L N 1.548 122.714 121.223 -0.095 0.000 2.083 174 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 174 L C 1.753 178.578 176.870 -0.076 0.000 1.083 174 L CA 1.532 56.322 54.840 -0.083 0.000 0.752 174 L CB -0.724 41.264 42.059 -0.117 0.000 0.899 174 L HN 0.296 nan 8.230 nan 0.000 0.433 175 L N -0.412 120.704 121.223 -0.178 0.000 2.056 175 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 175 L C 2.658 179.380 176.870 -0.246 0.000 1.078 175 L CA 1.240 55.883 54.840 -0.329 0.000 0.749 175 L CB -0.427 41.248 42.059 -0.642 0.000 0.901 175 L HN 0.335 nan 8.230 nan 0.000 0.433 176 Q N 0.359 120.063 119.800 -0.160 0.000 2.084 176 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 176 Q C 2.174 178.187 176.000 0.022 0.000 0.978 176 Q CA 2.071 57.835 55.803 -0.065 0.000 0.844 176 Q CB -0.228 28.484 28.738 -0.043 0.000 0.898 176 Q HN 0.409 nan 8.270 nan 0.000 0.426 177 A N 0.967 123.824 122.820 0.063 0.000 1.865 177 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 177 A C 2.191 179.887 177.584 0.188 0.000 1.191 177 A CA 2.351 54.495 52.037 0.177 0.000 0.623 177 A CB -0.967 18.184 19.000 0.252 0.000 0.826 177 A HN 0.723 nan 8.150 nan 0.000 0.444 178 M N -1.438 118.259 119.600 0.161 0.000 2.159 178 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 178 M C 2.107 178.443 176.300 0.060 0.000 1.063 178 M CA 2.382 57.690 55.300 0.013 0.000 1.110 178 M CB -0.481 32.154 32.600 0.058 0.000 1.374 178 M HN 0.251 nan 8.290 nan 0.000 0.411 179 S N 0.328 116.083 115.700 0.091 0.000 2.348 179 S HA -0.140 4.329 4.470 -0.000 0.000 0.221 179 S C 1.883 176.545 174.600 0.102 0.000 1.033 179 S CA 2.131 60.412 58.200 0.135 0.000 1.010 179 S CB -0.649 62.651 63.200 0.167 0.000 0.891 179 S HN 0.702 nan 8.310 nan 0.000 0.442 180 T N 1.415 116.022 114.554 0.089 0.000 2.665 180 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 180 T C 1.361 176.095 174.700 0.057 0.000 1.035 180 T CA 1.701 63.842 62.100 0.067 0.000 1.151 180 T CB -0.597 68.314 68.868 0.071 0.000 0.862 180 T HN 0.500 nan 8.240 nan 0.000 0.438 181 F N 2.377 122.279 119.950 -0.080 0.000 2.069 181 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 181 F C 2.681 178.409 175.800 -0.120 0.000 1.113 181 F CA 1.807 59.721 58.000 -0.144 0.000 1.214 181 F CB -0.462 38.313 39.000 -0.375 0.000 0.978 181 F HN 0.217 nan 8.300 nan 0.000 0.474 182 S N -0.990 114.795 115.700 0.142 0.000 2.469 182 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 182 S C 1.458 176.045 174.600 -0.021 0.000 0.998 182 S CA 1.468 59.709 58.200 0.069 0.000 0.957 182 S CB -0.564 62.689 63.200 0.089 0.000 0.764 182 S HN 0.435 nan 8.310 nan 0.000 0.514 183 D N 0.823 121.203 120.400 -0.033 0.000 2.348 183 D HA 0.160 4.800 4.640 -0.000 0.000 0.211 183 D C 1.486 177.734 176.300 -0.087 0.000 0.998 183 D CA 0.952 54.928 54.000 -0.040 0.000 0.873 183 D CB 0.232 41.026 40.800 -0.010 0.000 0.925 183 D HN 0.539 nan 8.370 nan 0.000 0.524 184 T N -0.273 114.183 114.554 -0.163 0.000 3.286 184 T HA 0.149 4.499 4.350 -0.000 0.000 0.237 184 T C 0.887 175.435 174.700 -0.254 0.000 0.969 184 T CA -0.329 61.657 62.100 -0.189 0.000 1.298 184 T CB 0.392 69.141 68.868 -0.198 0.000 1.053 184 T HN -0.099 nan 8.240 nan 0.000 0.402 185 M N 2.732 122.047 119.600 -0.475 0.000 2.252 185 M HA 0.124 4.604 4.480 -0.000 0.000 0.321 185 M C -0.191 175.952 176.300 -0.262 0.000 1.070 185 M CA 0.331 55.339 55.300 -0.487 0.000 1.143 185 M CB -0.386 31.572 32.600 -1.071 0.000 1.498 185 M HN 0.169 nan 8.290 nan 0.000 0.445 186 D N 0.342 120.643 120.400 -0.165 0.000 2.395 186 D HA 0.139 4.779 4.640 -0.000 0.000 0.226 186 D C -0.080 176.181 176.300 -0.066 0.000 1.146 186 D CA 0.050 53.993 54.000 -0.094 0.000 0.830 186 D CB 0.201 40.959 40.800 -0.071 0.000 0.958 186 D HN 0.501 nan 8.370 nan 0.000 0.501 187 C N 0.680 119.954 119.300 -0.045 0.000 2.435 187 C HA 0.447 4.907 4.460 -0.000 0.000 0.333 187 C C -0.111 174.933 174.990 0.091 0.000 1.202 187 C CA -0.921 58.119 59.018 0.037 0.000 1.830 187 C CB 0.561 28.395 27.740 0.157 0.000 2.326 187 C HN 0.089 nan 8.230 nan 0.000 0.507 188 K N 2.439 122.829 120.400 -0.017 0.000 2.237 188 K HA 0.535 4.855 4.320 -0.000 0.000 0.270 188 K C -0.674 175.997 176.600 0.117 0.000 1.015 188 K CA -0.190 56.093 56.287 -0.006 0.000 0.949 188 K CB 1.453 33.789 32.500 -0.275 0.000 0.976 188 K HN 0.545 nan 8.250 nan 0.000 0.472 189 V N 2.950 122.927 119.914 0.105 0.000 2.769 189 V HA 0.477 4.597 4.120 -0.000 0.000 0.312 189 V C -1.355 174.761 176.094 0.036 0.000 1.061 189 V CA -0.693 61.567 62.300 -0.067 0.000 0.931 189 V CB 2.072 33.707 31.823 -0.313 0.000 1.010 189 V HN 0.435 nan 8.190 nan 0.000 0.433 190 V N 5.443 125.389 119.914 0.053 0.000 2.447 190 V HA 0.735 4.855 4.120 -0.000 0.000 0.292 190 V C 0.377 176.563 176.094 0.153 0.000 1.021 190 V CA -0.034 62.338 62.300 0.120 0.000 0.850 190 V CB 1.414 33.332 31.823 0.158 0.000 1.005 190 V HN 1.056 nan 8.190 nan 0.000 0.426 191 G N 4.861 113.738 108.800 0.128 0.000 2.416 191 G HA2 0.807 4.767 3.960 -0.000 0.000 0.324 191 G HA3 0.807 4.767 3.960 -0.000 0.000 0.324 191 G C -1.043 173.863 174.900 0.010 0.000 1.194 191 G CA -0.487 44.685 45.100 0.120 0.000 0.922 191 G HN 0.597 nan 8.290 nan 0.000 0.467 192 I N 1.414 121.935 120.570 -0.081 0.000 2.468 192 I HA 0.256 4.426 4.170 -0.000 0.000 0.285 192 I C -0.078 175.937 176.117 -0.171 0.000 1.039 192 I CA -0.671 60.557 61.300 -0.120 0.000 1.074 192 I CB 2.344 40.243 38.000 -0.168 0.000 1.228 192 I HN 0.440 nan 8.210 nan 0.000 0.436 193 S N 7.604 123.223 115.700 -0.135 0.000 2.422 193 S HA 0.574 5.044 4.470 -0.000 0.000 0.298 193 S C 0.052 174.569 174.600 -0.138 0.000 1.118 193 S CA -0.643 57.468 58.200 -0.149 0.000 1.083 193 S CB 0.384 63.513 63.200 -0.120 0.000 0.971 193 S HN 0.461 nan 8.310 nan 0.000 0.478 194 M N 3.433 122.928 119.600 -0.176 0.000 2.103 194 M HA 0.314 4.794 4.480 -0.000 0.000 0.291 194 M C 0.777 177.027 176.300 -0.083 0.000 1.216 194 M CA 0.093 55.304 55.300 -0.149 0.000 1.132 194 M CB 0.472 32.935 32.600 -0.229 0.000 1.396 194 M HN 1.040 nan 8.290 nan 0.000 0.479 195 S N -0.755 114.916 115.700 -0.047 0.000 3.832 195 S HA -0.168 4.302 4.470 -0.000 0.000 0.719 195 S C 0.213 174.806 174.600 -0.011 0.000 1.382 195 S CA 0.523 58.714 58.200 -0.013 0.000 1.406 195 S CB -0.431 62.768 63.200 -0.002 0.000 0.425 195 S HN 0.973 nan 8.310 nan 0.000 0.834 196 K N 0.190 120.591 120.400 0.001 0.000 2.211 196 K HA 0.030 4.350 4.320 -0.000 0.000 0.203 196 K C 2.106 178.706 176.600 -0.001 0.000 1.050 196 K CA 1.307 57.596 56.287 0.003 0.000 0.945 196 K CB -0.323 32.183 32.500 0.010 0.000 0.732 196 K HN 0.577 nan 8.250 nan 0.000 0.451 197 L N 0.100 121.321 121.223 -0.003 0.000 2.187 197 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 197 L C 1.625 178.483 176.870 -0.021 0.000 1.100 197 L CA 1.823 56.659 54.840 -0.007 0.000 0.765 197 L CB -0.326 41.732 42.059 -0.002 0.000 0.904 197 L HN 0.379 nan 8.230 nan 0.000 0.437 198 G N -1.396 107.385 108.800 -0.031 0.000 3.393 198 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.255 198 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.255 198 G C 1.163 176.041 174.900 -0.037 0.000 1.097 198 G CA -0.210 44.862 45.100 -0.047 0.000 0.780 198 G HN 0.242 nan 8.290 nan 0.000 0.540 199 L N 0.992 122.204 121.223 -0.019 0.000 2.137 199 L HA -0.099 4.241 4.340 -0.000 0.000 0.213 199 L C 2.268 179.132 176.870 -0.009 0.000 1.085 199 L CA 1.331 56.168 54.840 -0.006 0.000 0.760 199 L CB -0.173 41.891 42.059 0.009 0.000 0.893 199 L HN 0.239 nan 8.230 nan 0.000 0.434 200 I N -0.648 119.912 120.570 -0.017 0.000 2.335 200 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 200 I C 2.469 178.569 176.117 -0.029 0.000 1.129 200 I CA 1.863 63.146 61.300 -0.029 0.000 1.402 200 I CB -0.676 37.311 38.000 -0.023 0.000 1.069 200 I HN 0.643 nan 8.210 nan 0.000 0.424 201 S N 0.892 116.573 115.700 -0.032 0.000 2.382 201 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 201 S C 2.066 176.669 174.600 0.004 0.000 1.027 201 S CA 0.726 58.913 58.200 -0.021 0.000 0.991 201 S CB -0.477 62.693 63.200 -0.052 0.000 0.823 201 S HN 0.507 nan 8.310 nan 0.000 0.469 202 R N 1.102 121.601 120.500 -0.001 0.000 2.073 202 R HA -0.002 4.337 4.340 -0.000 0.000 0.229 202 R C 2.894 179.201 176.300 0.012 0.000 1.120 202 R CA 1.736 57.847 56.100 0.018 0.000 0.967 202 R CB -0.939 29.375 30.300 0.024 0.000 0.862 202 R HN 0.763 nan 8.270 nan 0.000 0.436 203 T N -1.569 112.983 114.554 -0.003 0.000 2.896 203 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 203 T C 1.600 176.237 174.700 -0.104 0.000 1.050 203 T CA 0.916 63.019 62.100 0.005 0.000 1.140 203 T CB 0.136 69.036 68.868 0.054 0.000 0.877 203 T HN 0.180 nan 8.240 nan 0.000 0.457 204 A N 0.574 123.264 122.820 -0.218 0.000 2.610 204 A HA 0.473 4.793 4.320 -0.000 0.000 0.286 204 A C 1.867 179.415 177.584 -0.060 0.000 1.306 204 A CA -0.017 51.818 52.037 -0.337 0.000 0.942 204 A CB -0.248 18.467 19.000 -0.475 0.000 1.112 204 A HN 0.405 nan 8.150 nan 0.000 0.527 205 Q N 0.358 120.153 119.800 -0.009 0.000 2.135 205 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 205 Q C 1.809 177.819 176.000 0.017 0.000 0.981 205 Q CA 2.544 58.376 55.803 0.048 0.000 0.856 205 Q CB -0.591 28.161 28.738 0.024 0.000 0.902 205 Q HN 0.516 nan 8.270 nan 0.000 0.425 206 G N -0.763 107.995 108.800 -0.071 0.000 2.421 206 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 206 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 206 G C 1.407 176.230 174.900 -0.128 0.000 1.143 206 G CA 0.770 45.802 45.100 -0.113 0.000 0.784 206 G HN 0.298 nan 8.290 nan 0.000 0.541 207 V N 0.267 120.044 119.914 -0.229 0.000 2.392 207 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 207 V C 1.813 177.567 176.094 -0.568 0.000 1.059 207 V CA 1.234 63.258 62.300 -0.461 0.000 1.051 207 V CB -0.524 30.831 31.823 -0.781 0.000 0.658 207 V HN 0.346 nan 8.190 nan 0.000 0.455 208 F N 0.128 120.057 119.950 -0.034 0.000 2.668 208 F HA 0.539 5.066 4.527 -0.000 0.000 0.297 208 F C 1.634 177.430 175.800 -0.007 0.000 1.124 208 F CA 0.407 58.396 58.000 -0.018 0.000 1.353 208 F CB 0.021 39.007 39.000 -0.024 0.000 0.992 208 F HN 0.197 nan 8.300 nan 0.000 0.524 209 G N -0.164 108.684 108.800 0.080 0.000 2.176 209 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 209 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 209 G C 0.832 175.772 174.900 0.068 0.000 0.979 209 G CA -0.268 44.872 45.100 0.067 0.000 0.641 209 G HN 0.767 nan 8.290 nan 0.000 0.530 210 G N -0.295 108.550 108.800 0.075 0.000 2.432 210 G HA2 0.579 4.539 3.960 -0.000 0.000 0.239 210 G HA3 0.579 4.539 3.960 -0.000 0.000 0.239 210 G C 1.014 175.948 174.900 0.055 0.000 1.291 210 G CA 0.788 45.928 45.100 0.068 0.000 0.863 210 G HN 1.391 nan 8.290 nan 0.000 0.560 211 A N 1.434 124.313 122.820 0.097 0.000 2.140 211 A HA 0.545 4.865 4.320 -0.000 0.000 0.209 211 A C 0.365 177.993 177.584 0.074 0.000 1.181 211 A CA 0.542 52.658 52.037 0.132 0.000 0.824 211 A CB 0.249 19.420 19.000 0.284 0.000 0.879 211 A HN 0.473 nan 8.150 nan 0.000 0.480 212 L N -1.077 120.154 121.223 0.013 0.000 2.422 212 L HA 0.636 4.976 4.340 -0.000 0.000 0.264 212 L C -0.509 176.308 176.870 -0.089 0.000 0.984 212 L CA 0.102 54.863 54.840 -0.132 0.000 0.819 212 L CB 2.136 44.023 42.059 -0.287 0.000 1.330 212 L HN 0.012 nan 8.230 nan 0.000 0.410 213 T N 2.275 116.731 114.554 -0.162 0.000 2.921 213 T HA 0.632 4.981 4.350 -0.000 0.000 0.297 213 T C -1.488 173.159 174.700 -0.088 0.000 1.013 213 T CA -0.273 61.814 62.100 -0.021 0.000 0.990 213 T CB 0.373 69.238 68.868 -0.004 0.000 1.023 213 T HN 0.218 nan 8.240 nan 0.000 0.447 214 Y N 2.456 122.733 120.300 -0.037 0.000 2.330 214 Y HA 0.685 5.235 4.550 -0.000 0.000 0.336 214 Y C 0.945 176.830 175.900 -0.026 0.000 1.036 214 Y CA -0.494 57.585 58.100 -0.035 0.000 1.125 214 Y CB 1.802 40.243 38.460 -0.032 0.000 1.194 214 Y HN 0.853 nan 8.280 nan 0.000 0.469 215 G N 0.500 109.364 108.800 0.106 0.000 3.108 215 G HA2 0.633 4.593 3.960 -0.000 0.000 0.268 215 G HA3 0.633 4.593 3.960 -0.000 0.000 0.268 215 G C -0.997 173.932 174.900 0.048 0.000 1.361 215 G CA -0.796 44.340 45.100 0.060 0.000 1.047 215 G HN 0.932 nan 8.290 nan 0.000 0.540 216 C N -2.310 117.006 119.300 0.026 0.000 2.822 216 C HA 0.783 5.243 4.460 -0.000 0.000 0.341 216 C C 0.706 175.696 174.990 0.000 0.000 1.301 216 C CA -0.769 58.260 59.018 0.018 0.000 1.706 216 C CB 0.949 28.702 27.740 0.022 0.000 2.178 216 C HN 0.518 nan 8.230 nan 0.000 0.481 217 I N 0.735 121.306 120.570 0.000 0.000 4.025 217 I HA 0.478 4.648 4.170 -0.000 0.000 0.336 217 I C 1.163 177.284 176.117 0.007 0.000 1.390 217 I CA 1.307 62.605 61.300 -0.005 0.000 1.099 217 I CB 0.182 38.179 38.000 -0.006 0.000 1.049 217 I HN 1.151 nan 8.210 nan 0.000 0.394 218 G N -0.303 108.504 108.800 0.011 0.000 4.328 218 G HA2 0.006 3.966 3.960 -0.000 0.000 0.133 218 G HA3 0.006 3.966 3.960 -0.000 0.000 0.133 218 G C -0.516 174.395 174.900 0.018 0.000 1.397 218 G CA -0.410 44.700 45.100 0.017 0.000 1.001 218 G HN 0.145 nan 8.290 nan 0.000 0.325 219 E N 2.567 122.779 120.200 0.020 0.000 2.179 219 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 219 E C -2.426 174.188 176.600 0.024 0.000 0.945 219 E CA -2.432 53.981 56.400 0.022 0.000 0.792 219 E CB 2.171 31.885 29.700 0.022 0.000 1.125 219 E HN 0.196 nan 8.360 nan 0.000 0.397 220 P HA -0.039 nan 4.420 nan 0.000 0.263 220 P C -0.309 177.010 177.300 0.031 0.000 1.195 220 P CA 0.126 63.243 63.100 0.028 0.000 0.762 220 P CB 0.900 32.617 31.700 0.028 0.000 0.799 221 Q N 1.013 120.831 119.800 0.030 0.000 2.424 221 Q HA 0.256 4.596 4.340 -0.000 0.000 0.204 221 Q C 0.702 176.714 176.000 0.021 0.000 0.933 221 Q CA 0.457 56.275 55.803 0.025 0.000 0.929 221 Q CB 0.465 29.214 28.738 0.020 0.000 1.037 221 Q HN 0.638 nan 8.270 nan 0.000 0.511 222 A N 0.789 123.630 122.820 0.035 0.000 2.606 222 A HA 0.613 4.933 4.320 -0.000 0.000 0.293 222 A C -2.735 174.883 177.584 0.056 0.000 1.082 222 A CA -1.536 50.539 52.037 0.064 0.000 0.685 222 A CB 1.022 20.044 19.000 0.037 0.000 1.284 222 A HN -0.161 nan 8.150 nan 0.000 0.408 223 P HA 0.331 nan 4.420 nan 0.000 0.261 223 P C 0.969 178.272 177.300 0.005 0.000 1.203 223 P CA 2.123 65.252 63.100 0.049 0.000 0.767 223 P CB 0.473 32.216 31.700 0.072 0.000 0.785 224 G N 2.112 110.919 108.800 0.011 0.000 2.213 224 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 224 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 224 G C 0.180 175.086 174.900 0.011 0.000 0.992 224 G CA -0.494 44.608 45.100 0.003 0.000 0.632 224 G HN 0.529 nan 8.290 nan 0.000 0.511 225 Q N 0.935 120.746 119.800 0.018 0.000 2.373 225 Q HA 0.531 4.871 4.340 -0.000 0.000 0.255 225 Q C 0.691 176.708 176.000 0.027 0.000 0.980 225 Q CA 0.398 56.219 55.803 0.029 0.000 0.882 225 Q CB 1.244 30.005 28.738 0.037 0.000 1.249 225 Q HN 0.709 nan 8.270 nan 0.000 0.438 226 I N -1.532 119.055 120.570 0.029 0.000 3.108 226 I HA 0.423 4.593 4.170 -0.000 0.000 0.312 226 I C -0.499 175.629 176.117 0.019 0.000 1.095 226 I CA -1.217 60.097 61.300 0.023 0.000 1.000 226 I CB 1.424 39.439 38.000 0.025 0.000 1.229 226 I HN 0.540 nan 8.210 nan 0.000 0.454 227 D N 1.367 121.774 120.400 0.011 0.000 2.493 227 D HA 0.125 4.765 4.640 -0.000 0.000 0.240 227 D C 1.620 177.917 176.300 -0.005 0.000 1.142 227 D CA 0.443 54.442 54.000 -0.001 0.000 0.872 227 D CB 1.036 41.830 40.800 -0.011 0.000 1.173 227 D HN 0.497 nan 8.370 nan 0.000 0.467 228 V N 1.155 121.061 119.914 -0.013 0.000 2.688 228 V HA -0.230 3.890 4.120 -0.000 0.000 0.256 228 V C 1.805 177.887 176.094 -0.020 0.000 1.084 228 V CA 1.959 64.249 62.300 -0.017 0.000 1.103 228 V CB -1.061 30.742 31.823 -0.033 0.000 0.688 228 V HN 0.616 nan 8.190 nan 0.000 0.480 229 T N 0.472 115.004 114.554 -0.036 0.000 2.821 229 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 229 T C 1.627 176.317 174.700 -0.017 0.000 1.046 229 T CA 1.827 63.901 62.100 -0.042 0.000 1.139 229 T CB -0.384 68.436 68.868 -0.081 0.000 0.871 229 T HN 0.622 nan 8.240 nan 0.000 0.454 230 D N 0.898 121.294 120.400 -0.007 0.000 2.120 230 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 230 D C 2.094 178.408 176.300 0.023 0.000 0.972 230 D CA 0.466 54.472 54.000 0.009 0.000 0.837 230 D CB -0.434 40.374 40.800 0.013 0.000 0.989 230 D HN 0.157 nan 8.370 nan 0.000 0.469 231 L N 1.546 122.782 121.223 0.023 0.000 2.079 231 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 231 L C 2.094 178.986 176.870 0.037 0.000 1.081 231 L CA 1.795 56.655 54.840 0.034 0.000 0.752 231 L CB -0.477 41.596 42.059 0.024 0.000 0.896 231 L HN -0.153 nan 8.230 nan 0.000 0.433 232 K N 0.011 120.425 120.400 0.024 0.000 2.057 232 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 232 K C 1.976 178.600 176.600 0.040 0.000 1.049 232 K CA 1.720 58.025 56.287 0.031 0.000 0.931 232 K CB -0.688 31.823 32.500 0.020 0.000 0.714 232 K HN 0.339 nan 8.250 nan 0.000 0.440 233 A N 0.738 123.575 122.820 0.029 0.000 1.908 233 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 233 A C 2.118 179.720 177.584 0.030 0.000 1.181 233 A CA 1.637 53.688 52.037 0.022 0.000 0.627 233 A CB -0.608 18.399 19.000 0.012 0.000 0.818 233 A HN 0.432 nan 8.150 nan 0.000 0.445 234 Q N -0.318 119.518 119.800 0.060 0.000 2.020 234 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 234 Q C 2.302 178.408 176.000 0.177 0.000 0.982 234 Q CA 1.644 57.518 55.803 0.117 0.000 0.838 234 Q CB -1.005 27.833 28.738 0.167 0.000 0.899 234 Q HN 0.457 nan 8.270 nan 0.000 0.423 235 V N 1.106 121.108 119.914 0.147 0.000 2.720 235 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 235 V C 2.104 178.288 176.094 0.149 0.000 1.082 235 V CA 1.943 64.329 62.300 0.144 0.000 1.101 235 V CB -0.821 31.037 31.823 0.058 0.000 0.693 235 V HN 0.389 nan 8.190 nan 0.000 0.479 236 T N -0.242 114.375 114.554 0.105 0.000 2.904 236 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 236 T C 1.869 176.581 174.700 0.019 0.000 1.059 236 T CA 0.986 63.138 62.100 0.086 0.000 1.137 236 T CB -0.105 68.788 68.868 0.042 0.000 0.879 236 T HN 0.300 nan 8.240 nan 0.000 0.467 237 L N -0.682 120.498 121.223 -0.072 0.000 2.027 237 L HA 0.025 4.365 4.340 -0.000 0.000 0.206 237 L C 0.705 177.386 176.870 -0.316 0.000 1.074 237 L CA 1.234 55.919 54.840 -0.259 0.000 0.745 237 L CB -0.095 41.675 42.059 -0.482 0.000 0.898 237 L HN 0.295 nan 8.230 nan 0.000 0.433 238 Y N 0.000 120.308 120.300 0.014 0.000 2.660 238 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 238 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 238 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758