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 3g9k_1_D DATA FIRST_RESID 46 DATA SEQUENCE KGTYGVSASH PLAVEEGXKV LKNGGSAVDA AIVVSYVLGV VELHASGIGG DATA SEQUENCE GGGXLIISKD KETFIDYRET TPYFXXXXXP HIGVPGFVAG XEYIHDNYGS DATA SEQUENCE LPXGELLQPA INYAEKGFKV DDSLTXRLDL AKPRIYSDKL SIFYPNGEPI DATA SEQUENCE ETGETLIQTD LARTLKKIQK EGAKGFYEGG VARAISKTAK ISLEDIKGYK DATA SEQUENCE VEVRKPVKGN YXGYDVYTAP PPFSGVTLLQ XLKLAEKKEV YKDVDHTATY DATA SEQUENCE XSKXEEISRI AYQDRKKNLG XXXXXXXDPN KXVSDKYIST XK 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 46 K HA 0.000 nan 4.320 nan 0.000 0.191 46 K C 0.000 176.644 176.600 0.073 0.000 0.988 46 K CA 0.000 56.325 56.287 0.063 0.000 0.838 46 K CB 0.000 32.554 32.500 0.090 0.000 1.064 47 G N -0.251 108.606 108.800 0.096 0.000 2.522 47 G HA2 0.157 4.121 3.960 0.007 0.000 0.177 47 G HA3 0.157 4.121 3.960 0.007 0.000 0.177 47 G C -0.457 174.506 174.900 0.105 0.000 1.298 47 G CA 0.504 45.654 45.100 0.084 0.000 0.670 47 G HN 0.119 nan 8.290 nan 0.000 0.664 48 T N 0.572 115.185 114.554 0.098 0.000 2.823 48 T HA 0.676 5.030 4.350 0.007 0.000 0.279 48 T C -1.276 173.501 174.700 0.128 0.000 0.998 48 T CA -0.573 61.533 62.100 0.009 0.000 0.994 48 T CB 0.836 69.698 68.868 -0.011 0.000 0.960 48 T HN 0.512 nan 8.240 nan 0.000 0.448 49 Y N 0.830 121.137 120.300 0.012 0.000 2.689 49 Y HA 0.792 5.346 4.550 0.007 0.000 0.333 49 Y C -0.448 175.461 175.900 0.015 0.000 1.208 49 Y CA -1.289 56.819 58.100 0.013 0.000 1.055 49 Y CB 0.826 39.293 38.460 0.013 0.000 1.304 49 Y HN 0.881 nan 8.280 nan 0.000 0.455 50 G N -0.014 108.907 108.800 0.201 0.000 2.632 50 G HA2 0.572 4.537 3.960 0.007 0.000 0.292 50 G HA3 0.572 4.537 3.960 0.007 0.000 0.292 50 G C -2.540 172.432 174.900 0.120 0.000 1.465 50 G CA -0.903 44.261 45.100 0.105 0.000 0.824 50 G HN 0.832 nan 8.290 nan 0.000 0.509 51 V N 0.141 120.111 119.914 0.092 0.000 2.709 51 V HA 0.789 4.914 4.120 0.007 0.000 0.308 51 V C -0.219 175.906 176.094 0.051 0.000 1.062 51 V CA -0.840 61.505 62.300 0.074 0.000 0.901 51 V CB 1.877 33.749 31.823 0.082 0.000 1.003 51 V HN 0.929 nan 8.190 nan 0.000 0.425 52 S N 2.676 118.402 115.700 0.042 0.000 2.519 52 S HA 0.933 5.408 4.470 0.007 0.000 0.309 52 S C -0.502 174.117 174.600 0.033 0.000 1.100 52 S CA 0.371 58.591 58.200 0.033 0.000 1.059 52 S CB 1.325 64.541 63.200 0.026 0.000 1.008 52 S HN 1.521 nan 8.310 nan 0.000 0.478 53 A N 2.525 125.365 122.820 0.033 0.000 2.564 53 A HA 0.674 4.998 4.320 0.007 0.000 0.291 53 A C 0.216 177.822 177.584 0.037 0.000 1.102 53 A CA -0.127 51.931 52.037 0.036 0.000 0.660 53 A CB 0.488 19.514 19.000 0.042 0.000 1.283 53 A HN 1.308 nan 8.150 nan 0.000 0.430 54 S N -0.023 115.703 115.700 0.043 0.000 2.597 54 S HA 0.278 4.752 4.470 0.007 0.000 0.224 54 S C 0.208 174.853 174.600 0.075 0.000 0.955 54 S CA 0.289 58.515 58.200 0.044 0.000 0.933 54 S CB -0.310 62.915 63.200 0.041 0.000 0.788 54 S HN 0.864 nan 8.310 nan 0.000 0.488 55 H N 1.323 120.378 119.070 -0.026 0.000 2.856 55 H HA 0.335 4.895 4.556 0.007 0.000 0.355 55 H C -2.620 172.684 175.328 -0.040 0.000 1.079 55 H CA -1.552 54.471 56.048 -0.041 0.000 1.240 55 H CB 2.563 32.270 29.762 -0.092 0.000 1.701 55 H HN -0.091 nan 8.280 nan 0.000 0.527 56 P HA -0.089 nan 4.420 nan 0.000 0.220 56 P C 1.507 178.889 177.300 0.136 0.000 1.148 56 P CA 0.681 63.801 63.100 0.032 0.000 0.803 56 P CB 0.694 32.365 31.700 -0.049 0.000 0.782 57 L N -0.904 120.494 121.223 0.292 0.000 2.156 57 L HA -0.038 4.306 4.340 0.007 0.000 0.208 57 L C 2.706 179.593 176.870 0.028 0.000 1.095 57 L CA 1.169 56.047 54.840 0.063 0.000 0.770 57 L CB -1.011 40.866 42.059 -0.304 0.000 0.914 57 L HN -0.054 nan 8.230 nan 0.000 0.439 58 A N -0.015 122.824 122.820 0.031 0.000 1.898 58 A HA -0.119 4.205 4.320 0.007 0.000 0.216 58 A C 2.327 179.952 177.584 0.068 0.000 1.181 58 A CA 1.449 53.504 52.037 0.030 0.000 0.620 58 A CB -0.712 18.297 19.000 0.016 0.000 0.819 58 A HN 0.159 nan 8.150 nan 0.000 0.442 59 V N 0.199 120.158 119.914 0.076 0.000 2.287 59 V HA -0.305 3.820 4.120 0.007 0.000 0.248 59 V C 2.537 178.682 176.094 0.086 0.000 1.053 59 V CA 2.426 64.770 62.300 0.074 0.000 1.027 59 V CB -0.768 31.092 31.823 0.062 0.000 0.646 59 V HN 0.769 nan 8.190 nan 0.000 0.447 60 E N -0.201 120.055 120.200 0.093 0.000 2.051 60 E HA -0.229 4.125 4.350 0.007 0.000 0.192 60 E C 2.261 178.926 176.600 0.109 0.000 0.991 60 E CA 1.302 57.764 56.400 0.104 0.000 0.799 60 E CB 0.007 29.778 29.700 0.119 0.000 0.748 60 E HN 0.578 nan 8.360 nan 0.000 0.449 61 E N 0.405 120.678 120.200 0.122 0.000 2.107 61 E HA -0.039 4.315 4.350 0.007 0.000 0.191 61 E C 1.146 177.794 176.600 0.079 0.000 0.982 61 E CA 0.744 57.211 56.400 0.112 0.000 0.809 61 E CB -0.593 29.197 29.700 0.150 0.000 0.756 61 E HN 0.255 nan 8.360 nan 0.000 0.459 65 V N 2.564 122.467 119.914 -0.018 0.000 2.252 65 V HA -0.310 3.815 4.120 0.007 0.000 0.249 65 V C 2.256 178.275 176.094 -0.124 0.000 1.056 65 V CA 2.379 64.650 62.300 -0.049 0.000 1.022 65 V CB -0.414 31.394 31.823 -0.025 0.000 0.641 65 V HN 0.290 nan 8.190 nan 0.000 0.445 66 L N -0.536 120.568 121.223 -0.198 0.000 2.027 66 L HA -0.198 4.146 4.340 0.007 0.000 0.206 66 L C 2.571 179.058 176.870 -0.638 0.000 1.074 66 L CA 1.945 56.508 54.840 -0.462 0.000 0.745 66 L CB -0.688 40.992 42.059 -0.632 0.000 0.898 66 L HN 0.290 nan 8.230 nan 0.000 0.433 67 K N 0.887 121.027 120.400 -0.433 0.000 2.059 67 K HA -0.228 4.096 4.320 0.007 0.000 0.212 67 K C 1.107 177.633 176.600 -0.124 0.000 1.050 67 K CA 2.168 58.352 56.287 -0.171 0.000 0.927 67 K CB -0.179 32.348 32.500 0.046 0.000 0.714 67 K HN 0.408 nan 8.250 nan 0.000 0.447 68 N N -0.822 117.815 118.700 -0.105 0.000 2.362 68 N HA 0.088 4.833 4.740 0.007 0.000 0.211 68 N C 0.128 175.591 175.510 -0.078 0.000 1.170 68 N CA 0.346 53.357 53.050 -0.065 0.000 0.828 68 N CB 0.878 39.340 38.487 -0.041 0.000 1.034 68 N HN 0.456 nan 8.380 nan 0.000 0.475 69 G N -0.451 108.276 108.800 -0.121 0.000 2.141 69 G HA2 -0.217 3.748 3.960 0.007 0.000 0.231 69 G HA3 -0.217 3.748 3.960 0.007 0.000 0.231 69 G C 0.421 175.266 174.900 -0.093 0.000 0.984 69 G CA -0.302 44.739 45.100 -0.099 0.000 0.660 69 G HN 0.504 nan 8.290 nan 0.000 0.525 70 G N 0.198 108.932 108.800 -0.110 0.000 2.569 70 G HA2 0.638 4.602 3.960 0.007 0.000 0.249 70 G HA3 0.638 4.602 3.960 0.007 0.000 0.249 70 G C 0.702 175.548 174.900 -0.090 0.000 1.216 70 G CA 0.984 46.035 45.100 -0.081 0.000 0.845 70 G HN 1.580 nan 8.290 nan 0.000 0.568 71 S N -0.180 115.488 115.700 -0.052 0.000 2.686 71 S HA 0.544 5.019 4.470 0.007 0.000 0.270 71 S C 1.755 176.338 174.600 -0.028 0.000 1.194 71 S CA 0.209 58.385 58.200 -0.039 0.000 0.990 71 S CB 1.368 64.554 63.200 -0.024 0.000 1.029 71 S HN 1.250 nan 8.310 nan 0.000 0.560 72 A N 0.292 123.104 122.820 -0.014 0.000 1.933 72 A HA 0.040 4.364 4.320 0.007 0.000 0.218 72 A C 2.103 179.686 177.584 -0.002 0.000 1.175 72 A CA 1.596 53.632 52.037 -0.002 0.000 0.628 72 A CB -1.266 17.734 19.000 -0.000 0.000 0.814 72 A HN 0.729 nan 8.150 nan 0.000 0.444 73 V N 0.408 120.320 119.914 -0.003 0.000 2.379 73 V HA -0.181 3.943 4.120 0.007 0.000 0.245 73 V C 2.126 178.232 176.094 0.020 0.000 1.044 73 V CA 2.028 64.331 62.300 0.005 0.000 1.036 73 V CB -0.719 31.116 31.823 0.021 0.000 0.664 73 V HN 0.493 nan 8.190 nan 0.000 0.453 74 D N 0.858 121.270 120.400 0.020 0.000 2.104 74 D HA -0.170 4.474 4.640 0.007 0.000 0.194 74 D C 2.255 178.573 176.300 0.031 0.000 0.994 74 D CA 1.802 55.825 54.000 0.038 0.000 0.830 74 D CB -0.365 40.447 40.800 0.019 0.000 0.959 74 D HN 0.429 nan 8.370 nan 0.000 0.452 75 A N 1.282 124.109 122.820 0.013 0.000 1.908 75 A HA -0.113 4.211 4.320 0.007 0.000 0.218 75 A C 2.360 179.964 177.584 0.033 0.000 1.181 75 A CA 2.496 54.544 52.037 0.019 0.000 0.627 75 A CB -0.785 18.220 19.000 0.009 0.000 0.818 75 A HN 0.253 nan 8.150 nan 0.000 0.445 76 A N -0.328 122.506 122.820 0.023 0.000 1.978 76 A HA -0.094 4.231 4.320 0.007 0.000 0.220 76 A C 2.103 179.698 177.584 0.019 0.000 1.170 76 A CA 1.593 53.639 52.037 0.015 0.000 0.636 76 A CB -0.577 18.418 19.000 -0.008 0.000 0.810 76 A HN 0.526 nan 8.150 nan 0.000 0.448 77 I N -0.818 119.775 120.570 0.037 0.000 2.233 77 I HA -0.178 3.997 4.170 0.007 0.000 0.243 77 I C 2.352 178.575 176.117 0.177 0.000 1.093 77 I CA 0.925 62.276 61.300 0.084 0.000 1.380 77 I CB -0.303 37.758 38.000 0.101 0.000 1.067 77 I HN 0.146 nan 8.210 nan 0.000 0.413 78 V N 0.441 120.427 119.914 0.121 0.000 2.255 78 V HA -0.265 3.860 4.120 0.007 0.000 0.247 78 V C 2.451 178.630 176.094 0.143 0.000 1.051 78 V CA 1.762 64.136 62.300 0.122 0.000 1.018 78 V CB -0.531 31.334 31.823 0.070 0.000 0.641 78 V HN 0.231 nan 8.190 nan 0.000 0.445 79 V N -0.082 119.892 119.914 0.101 0.000 2.287 79 V HA -0.265 3.860 4.120 0.007 0.000 0.248 79 V C 2.583 178.734 176.094 0.094 0.000 1.053 79 V CA 2.375 64.725 62.300 0.082 0.000 1.027 79 V CB -0.791 31.067 31.823 0.059 0.000 0.646 79 V HN 0.565 nan 8.190 nan 0.000 0.447 80 S N -1.292 114.472 115.700 0.106 0.000 2.365 80 S HA -0.261 4.214 4.470 0.007 0.000 0.225 80 S C 1.857 176.604 174.600 0.245 0.000 1.039 80 S CA 2.088 60.381 58.200 0.155 0.000 1.033 80 S CB -0.524 62.694 63.200 0.030 0.000 0.887 80 S HN 0.628 nan 8.310 nan 0.000 0.447 81 Y N 1.132 121.573 120.300 0.235 0.000 2.181 81 Y HA -0.137 4.417 4.550 0.007 0.000 0.288 81 Y C 2.552 178.467 175.900 0.024 0.000 1.146 81 Y CA 0.926 59.120 58.100 0.157 0.000 1.164 81 Y CB -0.461 38.074 38.460 0.125 0.000 0.982 81 Y HN 0.039 nan 8.280 nan 0.000 0.515 82 V N 0.257 120.277 119.914 0.176 0.000 2.287 82 V HA -0.343 3.781 4.120 0.007 0.000 0.248 82 V C 2.249 178.268 176.094 -0.125 0.000 1.053 82 V CA 1.851 64.178 62.300 0.045 0.000 1.027 82 V CB -0.777 31.080 31.823 0.057 0.000 0.646 82 V HN 0.409 nan 8.190 nan 0.000 0.447 83 L N 0.364 121.528 121.223 -0.097 0.000 2.079 83 L HA -0.142 4.202 4.340 0.007 0.000 0.210 83 L C 2.524 179.267 176.870 -0.211 0.000 1.081 83 L CA 1.748 56.488 54.840 -0.168 0.000 0.752 83 L CB -1.002 41.009 42.059 -0.079 0.000 0.896 83 L HN 0.500 nan 8.230 nan 0.000 0.433 84 G N -1.169 107.519 108.800 -0.187 0.000 2.534 84 G HA2 -0.070 3.894 3.960 0.007 0.000 0.217 84 G HA3 -0.070 3.894 3.960 0.007 0.000 0.217 84 G C 1.488 176.283 174.900 -0.175 0.000 1.128 84 G CA 0.590 45.538 45.100 -0.254 0.000 0.784 84 G HN 0.204 nan 8.290 nan 0.000 0.542 85 V N 0.630 120.451 119.914 -0.155 0.000 2.374 85 V HA -0.072 4.053 4.120 0.007 0.000 0.241 85 V C 2.913 178.812 176.094 -0.325 0.000 1.034 85 V CA 1.618 63.840 62.300 -0.130 0.000 1.037 85 V CB 0.169 31.960 31.823 -0.054 0.000 0.682 85 V HN 0.330 nan 8.190 nan 0.000 0.463 86 V N -1.993 117.516 119.914 -0.675 0.000 3.174 86 V HA 0.211 4.335 4.120 0.007 0.000 0.254 86 V C 1.078 176.777 176.094 -0.658 0.000 1.120 86 V CA 0.948 62.463 62.300 -1.309 0.000 1.114 86 V CB 0.000 30.755 31.823 -1.780 0.000 0.756 86 V HN 0.540 nan 8.190 nan 0.000 0.467 87 E N 0.953 120.908 120.200 -0.409 0.000 2.916 87 E HA 0.348 4.702 4.350 0.007 0.000 0.217 87 E C 0.692 177.097 176.600 -0.326 0.000 1.100 87 E CA -0.215 56.019 56.400 -0.278 0.000 0.891 87 E CB 1.178 30.735 29.700 -0.237 0.000 1.311 87 E HN 0.687 nan 8.360 nan 0.000 0.421 88 L N 1.342 122.466 121.223 -0.165 0.000 2.418 88 L HA 0.103 4.447 4.340 0.007 0.000 0.218 88 L C 2.035 178.828 176.870 -0.128 0.000 1.125 88 L CA 0.709 55.478 54.840 -0.118 0.000 0.835 88 L CB -0.361 41.708 42.059 0.015 0.000 0.953 88 L HN 0.350 nan 8.230 nan 0.000 0.454 89 H N -0.238 118.798 119.070 -0.056 0.000 2.502 89 H HA 0.252 4.812 4.556 0.007 0.000 0.283 89 H C 1.722 177.027 175.328 -0.038 0.000 1.015 89 H CA 0.968 56.980 56.048 -0.059 0.000 1.298 89 H CB 0.013 29.751 29.762 -0.040 0.000 1.411 89 H HN 0.490 nan 8.280 nan 0.000 0.556 90 A N 0.797 123.366 122.820 -0.418 0.000 2.140 90 A HA 0.293 4.617 4.320 0.007 0.000 0.209 90 A C 0.975 178.474 177.584 -0.142 0.000 1.181 90 A CA 0.517 52.415 52.037 -0.231 0.000 0.824 90 A CB 0.292 19.108 19.000 -0.306 0.000 0.879 90 A HN 0.570 nan 8.150 nan 0.000 0.480 91 S N -3.508 112.088 115.700 -0.173 0.000 2.655 91 S HA 0.707 5.181 4.470 0.007 0.000 0.266 91 S C -0.247 174.212 174.600 -0.234 0.000 1.149 91 S CA 0.193 58.312 58.200 -0.134 0.000 0.818 91 S CB 0.739 63.898 63.200 -0.069 0.000 1.130 91 S HN 2.000 nan 8.310 nan 0.000 0.476 92 G N 0.093 108.671 108.800 -0.371 0.000 2.352 92 G HA2 0.285 4.249 3.960 0.007 0.000 0.283 92 G HA3 0.285 4.249 3.960 0.007 0.000 0.283 92 G C 0.351 174.682 174.900 -0.949 0.000 1.308 92 G CA -0.248 44.430 45.100 -0.704 0.000 0.892 92 G HN 1.795 nan 8.290 nan 0.000 0.504 93 I N -1.150 118.934 120.570 -0.810 0.000 2.830 93 I HA 0.263 4.437 4.170 0.007 0.000 0.263 93 I C 1.831 177.803 176.117 -0.242 0.000 1.230 93 I CA 1.645 62.562 61.300 -0.638 0.000 1.480 93 I CB -0.179 37.613 38.000 -0.346 0.000 1.095 93 I HN 0.577 nan 8.210 nan 0.000 0.455 94 G N 0.948 109.686 108.800 -0.104 0.000 2.985 94 G HA2 0.432 4.397 3.960 0.007 0.000 0.209 94 G HA3 0.432 4.397 3.960 0.007 0.000 0.209 94 G C 0.599 175.516 174.900 0.027 0.000 1.165 94 G CA 0.347 45.474 45.100 0.044 0.000 0.776 94 G HN 0.578 nan 8.290 nan 0.000 0.541 95 G N -1.103 107.685 108.800 -0.020 0.000 3.135 95 G HA2 0.674 4.638 3.960 0.007 0.000 0.159 95 G HA3 0.674 4.638 3.960 0.007 0.000 0.159 95 G C -0.092 174.883 174.900 0.126 0.000 1.244 95 G CA -0.085 45.043 45.100 0.046 0.000 0.965 95 G HN 0.566 nan 8.290 nan 0.000 0.599 96 G N -2.852 106.049 108.800 0.169 0.000 2.815 96 G HA2 0.777 4.741 3.960 0.007 0.000 0.305 96 G HA3 0.777 4.741 3.960 0.007 0.000 0.305 96 G C -0.497 174.486 174.900 0.140 0.000 1.277 96 G CA 0.216 45.446 45.100 0.218 0.000 0.795 96 G HN 1.835 nan 8.290 nan 0.000 0.528 97 G N -2.558 106.099 108.800 -0.237 0.000 2.321 97 G HA2 0.709 4.673 3.960 0.007 0.000 0.296 97 G HA3 0.709 4.673 3.960 0.007 0.000 0.296 97 G C -0.564 173.500 174.900 -1.394 0.000 1.287 97 G CA 0.463 45.227 45.100 -0.561 0.000 0.846 97 G HN 1.799 nan 8.290 nan 0.000 0.508 101 I N 6.312 126.812 120.570 -0.118 0.000 2.410 101 I HA 0.511 4.686 4.170 0.007 0.000 0.286 101 I C -0.793 175.221 176.117 -0.172 0.000 1.009 101 I CA -0.558 60.642 61.300 -0.166 0.000 1.111 101 I CB 1.727 39.554 38.000 -0.289 0.000 1.262 101 I HN 0.326 nan 8.210 nan 0.000 0.443 102 I N 5.758 126.231 120.570 -0.162 0.000 2.437 102 I HA 0.288 4.462 4.170 0.007 0.000 0.279 102 I C 0.442 176.463 176.117 -0.160 0.000 1.028 102 I CA -0.089 61.068 61.300 -0.238 0.000 1.142 102 I CB 1.153 38.938 38.000 -0.358 0.000 1.266 102 I HN 0.584 nan 8.210 nan 0.000 0.461 103 S N 5.013 120.635 115.700 -0.131 0.000 2.767 103 S HA 0.510 4.985 4.470 0.007 0.000 0.300 103 S C 1.072 175.635 174.600 -0.062 0.000 1.123 103 S CA -0.711 57.447 58.200 -0.071 0.000 0.992 103 S CB 2.099 65.277 63.200 -0.036 0.000 1.138 103 S HN 0.475 nan 8.310 nan 0.000 0.550 104 K N 0.423 120.806 120.400 -0.028 0.000 2.044 104 K HA -0.084 4.240 4.320 0.007 0.000 0.210 104 K C -0.027 176.566 176.600 -0.010 0.000 1.049 104 K CA 1.899 58.178 56.287 -0.013 0.000 0.927 104 K CB -0.149 32.350 32.500 -0.001 0.000 0.713 104 K HN 0.612 nan 8.250 nan 0.000 0.443 105 D N -0.152 120.244 120.400 -0.007 0.000 2.945 105 D HA 0.144 4.789 4.640 0.007 0.000 0.366 105 D C -0.938 175.368 176.300 0.008 0.000 1.352 105 D CA -0.031 53.972 54.000 0.005 0.000 0.810 105 D CB 0.858 41.666 40.800 0.013 0.000 1.170 105 D HN 0.022 nan 8.370 nan 0.000 0.461 106 K N 0.928 121.320 120.400 -0.013 0.000 2.622 106 K HA 0.185 4.510 4.320 0.007 0.000 0.263 106 K C -1.915 174.648 176.600 -0.061 0.000 0.947 106 K CA -0.397 55.889 56.287 -0.002 0.000 0.885 106 K CB 1.705 34.229 32.500 0.040 0.000 1.362 106 K HN -0.195 nan 8.250 nan 0.000 0.413 107 E N 1.634 121.808 120.200 -0.042 0.000 2.244 107 E HA 0.392 4.747 4.350 0.007 0.000 0.260 107 E C -1.595 174.997 176.600 -0.013 0.000 0.884 107 E CA -0.634 55.717 56.400 -0.082 0.000 0.777 107 E CB 2.348 32.026 29.700 -0.037 0.000 1.197 107 E HN 0.445 nan 8.360 nan 0.000 0.416 108 T N 1.959 116.478 114.554 -0.059 0.000 2.886 108 T HA 0.487 4.841 4.350 0.007 0.000 0.292 108 T C -1.435 173.280 174.700 0.026 0.000 1.012 108 T CA -0.671 61.406 62.100 -0.039 0.000 0.982 108 T CB 0.762 69.488 68.868 -0.236 0.000 1.018 108 T HN 0.317 nan 8.240 nan 0.000 0.451 109 F N 3.268 123.196 119.950 -0.037 0.000 2.449 109 F HA 0.712 5.243 4.527 0.008 0.000 0.342 109 F C -1.467 174.340 175.800 0.011 0.000 1.127 109 F CA -1.320 56.667 58.000 -0.022 0.000 0.975 109 F CB 0.592 39.597 39.000 0.009 0.000 1.146 109 F HN 0.378 nan 8.300 nan 0.000 0.444 110 I N 5.399 125.603 120.570 -0.610 0.000 2.339 110 I HA 0.253 4.427 4.170 0.007 0.000 0.290 110 I C -0.719 175.037 176.117 -0.603 0.000 0.994 110 I CA -0.430 60.657 61.300 -0.356 0.000 1.191 110 I CB 1.270 39.234 38.000 -0.060 0.000 1.343 110 I HN 0.413 nan 8.210 nan 0.000 0.458 111 D N 6.199 126.451 120.400 -0.246 0.000 2.412 111 D HA 0.176 4.820 4.640 0.007 0.000 0.224 111 D C -0.640 175.673 176.300 0.020 0.000 1.093 111 D CA -0.443 53.490 54.000 -0.111 0.000 0.850 111 D CB 0.541 41.493 40.800 0.253 0.000 1.046 111 D HN 0.475 nan 8.370 nan 0.000 0.507 112 Y N 1.439 121.734 120.300 -0.009 0.000 2.722 112 Y HA 0.466 5.020 4.550 0.008 0.000 0.314 112 Y C 0.518 176.518 175.900 0.165 0.000 1.008 112 Y CA -1.174 56.992 58.100 0.110 0.000 1.294 112 Y CB -0.203 38.262 38.460 0.009 0.000 1.231 112 Y HN -0.077 nan 8.280 nan 0.000 0.558 113 R N 1.423 121.996 120.500 0.122 0.000 2.734 113 R HA 0.070 4.414 4.340 0.007 0.000 0.266 113 R C -0.109 176.362 176.300 0.284 0.000 1.044 113 R CA -0.214 55.986 56.100 0.167 0.000 1.128 113 R CB 0.567 30.981 30.300 0.189 0.000 1.010 113 R HN 0.450 nan 8.270 nan 0.000 0.461 114 E N 0.719 121.048 120.200 0.214 0.000 2.415 114 E HA -0.011 4.343 4.350 0.007 0.000 0.262 114 E C -0.150 176.622 176.600 0.287 0.000 1.038 114 E CA 0.393 56.932 56.400 0.232 0.000 0.921 114 E CB 0.491 30.284 29.700 0.156 0.000 0.950 114 E HN 0.506 nan 8.360 nan 0.000 0.438 115 T N -0.718 114.052 114.554 0.359 0.000 2.875 115 T HA 0.351 4.705 4.350 0.007 0.000 0.284 115 T C 0.081 174.892 174.700 0.185 0.000 0.995 115 T CA -1.123 61.133 62.100 0.261 0.000 1.060 115 T CB 1.139 70.168 68.868 0.268 0.000 0.967 115 T HN 0.229 nan 8.240 nan 0.000 0.476 116 T N 5.685 120.313 114.554 0.124 0.000 2.834 116 T HA 0.338 4.693 4.350 0.007 0.000 0.298 116 T C -1.646 173.112 174.700 0.098 0.000 0.966 116 T CA -0.653 61.506 62.100 0.098 0.000 1.141 116 T CB 0.250 69.150 68.868 0.053 0.000 0.905 116 T HN 0.613 nan 8.240 nan 0.000 0.535 117 P HA 0.101 nan 4.420 nan 0.000 0.275 117 P C 0.478 177.825 177.300 0.078 0.000 1.266 117 P CA -0.621 62.559 63.100 0.133 0.000 0.793 117 P CB 0.863 32.664 31.700 0.169 0.000 1.074 118 Y N -0.288 119.977 120.300 -0.059 0.000 2.128 118 Y HA -0.114 4.440 4.550 0.007 0.000 0.284 118 Y C 0.946 176.645 175.900 -0.334 0.000 1.154 118 Y CA 1.613 59.548 58.100 -0.275 0.000 1.149 118 Y CB -0.309 37.852 38.460 -0.498 0.000 0.976 118 Y HN 0.141 nan 8.280 nan 0.000 0.505 126 H N 3.038 122.135 119.070 0.045 0.000 2.872 126 H HA 0.390 4.950 4.556 0.008 0.000 0.273 126 H C -0.029 175.333 175.328 0.057 0.000 1.205 126 H CA 0.042 56.121 56.048 0.052 0.000 1.342 126 H CB 0.898 30.687 29.762 0.046 0.000 1.469 126 H HN 0.285 nan 8.280 nan 0.000 0.487 127 I N 2.058 122.705 120.570 0.127 0.000 2.406 127 I HA 0.265 4.440 4.170 0.007 0.000 0.290 127 I C 0.961 177.153 176.117 0.125 0.000 0.999 127 I CA -0.790 60.576 61.300 0.111 0.000 1.124 127 I CB 2.070 40.117 38.000 0.078 0.000 1.289 127 I HN 0.480 nan 8.210 nan 0.000 0.441 128 G N 4.794 113.670 108.800 0.128 0.000 2.476 128 G HA2 0.446 4.410 3.960 0.007 0.000 0.286 128 G HA3 0.446 4.410 3.960 0.007 0.000 0.286 128 G C -0.238 174.755 174.900 0.154 0.000 1.177 128 G CA -0.457 44.730 45.100 0.144 0.000 0.870 128 G HN 0.360 nan 8.290 nan 0.000 0.528 129 V N 3.197 123.227 119.914 0.192 0.000 2.458 129 V HA 0.056 4.181 4.120 0.007 0.000 0.287 129 V C -1.677 174.513 176.094 0.160 0.000 1.009 129 V CA -0.700 61.733 62.300 0.222 0.000 1.091 129 V CB 0.692 32.709 31.823 0.324 0.000 0.960 129 V HN 0.520 nan 8.190 nan 0.000 0.476 130 P HA 0.104 nan 4.420 nan 0.000 0.264 130 P C 0.872 178.062 177.300 -0.183 0.000 1.193 130 P CA 0.368 63.511 63.100 0.071 0.000 0.763 130 P CB 0.745 32.556 31.700 0.184 0.000 0.810 131 G N 1.696 110.332 108.800 -0.272 0.000 2.986 131 G HA2 -0.124 3.840 3.960 0.007 0.000 0.213 131 G HA3 -0.124 3.840 3.960 0.007 0.000 0.213 131 G C 1.041 175.912 174.900 -0.048 0.000 1.156 131 G CA -0.036 44.755 45.100 -0.515 0.000 0.763 131 G HN 0.401 nan 8.290 nan 0.000 0.547 132 F N 1.642 121.507 119.950 -0.140 0.000 2.095 132 F HA -0.146 4.386 4.527 0.007 0.000 0.298 132 F C 2.503 178.098 175.800 -0.342 0.000 1.104 132 F CA 1.622 59.505 58.000 -0.196 0.000 1.232 132 F CB -0.218 38.636 39.000 -0.243 0.000 0.987 132 F HN 0.005 nan 8.300 nan 0.000 0.475 133 V N 0.455 120.318 119.914 -0.084 0.000 2.307 133 V HA -0.279 3.846 4.120 0.007 0.000 0.245 133 V C 2.753 178.878 176.094 0.053 0.000 1.045 133 V CA 1.766 64.032 62.300 -0.055 0.000 1.024 133 V CB -1.588 30.042 31.823 -0.321 0.000 0.651 133 V HN 0.490 nan 8.190 nan 0.000 0.449 134 A N 0.280 123.197 122.820 0.161 0.000 1.908 134 A HA 0.019 4.343 4.320 0.007 0.000 0.218 134 A C 1.747 179.351 177.584 0.034 0.000 1.181 134 A CA 1.473 53.567 52.037 0.095 0.000 0.627 134 A CB -1.244 17.805 19.000 0.081 0.000 0.818 134 A HN 0.582 nan 8.150 nan 0.000 0.445 138 Y N 2.143 122.443 120.300 0.001 0.000 2.097 138 Y HA -0.151 4.403 4.550 0.007 0.000 0.282 138 Y C 1.998 177.918 175.900 0.034 0.000 1.152 138 Y CA 2.619 60.725 58.100 0.009 0.000 1.136 138 Y CB -0.087 38.382 38.460 0.014 0.000 0.975 138 Y HN 0.146 nan 8.280 nan 0.000 0.498 139 I N -0.650 120.050 120.570 0.216 0.000 2.179 139 I HA -0.383 3.792 4.170 0.007 0.000 0.242 139 I C 2.689 178.871 176.117 0.108 0.000 1.088 139 I CA 1.803 63.245 61.300 0.236 0.000 1.357 139 I CB -0.761 37.297 38.000 0.097 0.000 1.051 139 I HN 0.409 nan 8.210 nan 0.000 0.409 140 H N 1.284 120.343 119.070 -0.018 0.000 2.319 140 H HA -0.222 4.338 4.556 0.007 0.000 0.299 140 H C 1.531 176.793 175.328 -0.110 0.000 1.092 140 H CA 2.241 58.263 56.048 -0.043 0.000 1.302 140 H CB -0.057 29.683 29.762 -0.037 0.000 1.373 140 H HN 0.295 nan 8.280 nan 0.000 0.497 141 D N -0.078 120.244 120.400 -0.130 0.000 2.219 141 D HA -0.079 4.566 4.640 0.007 0.000 0.205 141 D C 1.645 177.699 176.300 -0.411 0.000 0.970 141 D CA 0.644 54.513 54.000 -0.218 0.000 0.851 141 D CB -0.096 40.620 40.800 -0.141 0.000 0.943 141 D HN 0.470 nan 8.370 nan 0.000 0.488 142 N N -1.033 117.328 118.700 -0.566 0.000 2.348 142 N HA 0.004 4.748 4.740 0.007 0.000 0.183 142 N C 0.432 175.375 175.510 -0.944 0.000 1.094 142 N CA 0.319 52.860 53.050 -0.847 0.000 0.885 142 N CB 0.649 38.385 38.487 -1.252 0.000 1.065 142 N HN 0.265 nan 8.380 nan 0.000 0.472 143 Y N -0.312 119.866 120.300 -0.202 0.000 2.540 143 Y HA 0.393 4.948 4.550 0.008 0.000 0.257 143 Y C 1.377 177.182 175.900 -0.159 0.000 1.090 143 Y CA -0.687 57.328 58.100 -0.142 0.000 1.242 143 Y CB 0.266 38.674 38.460 -0.087 0.000 1.325 143 Y HN -0.177 nan 8.280 nan 0.000 0.544 144 G N -0.533 108.174 108.800 -0.156 0.000 2.537 144 G HA2 0.429 4.394 3.960 0.007 0.000 0.297 144 G HA3 0.429 4.394 3.960 0.007 0.000 0.297 144 G C 0.497 175.273 174.900 -0.207 0.000 1.310 144 G CA 0.110 45.095 45.100 -0.191 0.000 1.027 144 G HN 0.112 nan 8.290 nan 0.000 0.505 145 S N -1.622 113.997 115.700 -0.135 0.000 3.325 145 S HA 0.260 4.735 4.470 0.007 0.000 0.254 145 S C 0.728 175.309 174.600 -0.033 0.000 1.084 145 S CA -0.298 57.852 58.200 -0.084 0.000 0.786 145 S CB -0.219 62.953 63.200 -0.046 0.000 0.849 145 S HN 0.318 nan 8.310 nan 0.000 0.483 146 L N 3.486 124.725 121.223 0.027 0.000 2.421 146 L HA 0.413 4.757 4.340 0.007 0.000 0.263 146 L C -2.078 174.906 176.870 0.189 0.000 1.122 146 L CA -2.123 52.757 54.840 0.066 0.000 0.804 146 L CB -0.039 42.042 42.059 0.036 0.000 1.150 146 L HN 0.131 nan 8.230 nan 0.000 0.457 150 E N 1.119 121.265 120.200 -0.090 0.000 2.285 150 E HA 0.139 4.493 4.350 0.007 0.000 0.194 150 E C 2.030 178.585 176.600 -0.075 0.000 0.997 150 E CA 0.474 56.831 56.400 -0.072 0.000 0.845 150 E CB -0.249 29.423 29.700 -0.047 0.000 0.782 150 E HN 0.461 nan 8.360 nan 0.000 0.491 151 L N 0.211 121.384 121.223 -0.083 0.000 2.376 151 L HA -0.074 4.270 4.340 0.007 0.000 0.219 151 L C 1.668 178.468 176.870 -0.116 0.000 1.133 151 L CA 0.233 55.034 54.840 -0.065 0.000 0.816 151 L CB -0.145 41.892 42.059 -0.036 0.000 0.933 151 L HN 0.175 nan 8.230 nan 0.000 0.449 152 L N -0.954 120.146 121.223 -0.204 0.000 2.477 152 L HA 0.007 4.351 4.340 0.007 0.000 0.220 152 L C 2.318 179.074 176.870 -0.189 0.000 1.106 152 L CA 0.964 55.610 54.840 -0.323 0.000 0.851 152 L CB -0.603 41.203 42.059 -0.422 0.000 0.994 152 L HN 0.141 nan 8.230 nan 0.000 0.462 153 Q N 0.518 120.239 119.800 -0.132 0.000 2.084 153 Q HA -0.108 4.237 4.340 0.007 0.000 0.202 153 Q C -0.674 175.259 176.000 -0.113 0.000 0.978 153 Q CA 1.844 57.581 55.803 -0.109 0.000 0.844 153 Q CB -1.040 27.643 28.738 -0.092 0.000 0.898 153 Q HN 0.232 nan 8.270 nan 0.000 0.426 154 P HA -0.168 nan 4.420 nan 0.000 0.216 154 P C 0.653 177.889 177.300 -0.106 0.000 1.153 154 P CA 2.127 65.150 63.100 -0.128 0.000 0.858 154 P CB -0.291 31.398 31.700 -0.019 0.000 0.789 155 A N -0.754 122.075 122.820 0.015 0.000 1.877 155 A HA -0.178 4.146 4.320 0.007 0.000 0.216 155 A C 2.224 179.831 177.584 0.038 0.000 1.186 155 A CA 1.500 53.595 52.037 0.096 0.000 0.620 155 A CB -1.667 17.404 19.000 0.119 0.000 0.822 155 A HN 0.104 nan 8.150 nan 0.000 0.443 156 I N 0.252 120.801 120.570 -0.034 0.000 2.208 156 I HA -0.345 3.829 4.170 0.007 0.000 0.245 156 I C 2.264 178.355 176.117 -0.042 0.000 1.097 156 I CA 1.849 63.128 61.300 -0.034 0.000 1.363 156 I CB -0.594 37.368 38.000 -0.064 0.000 1.051 156 I HN 0.458 nan 8.210 nan 0.000 0.413 157 N N -0.316 118.311 118.700 -0.123 0.000 2.069 157 N HA -0.226 4.519 4.740 0.007 0.000 0.191 157 N C 1.848 177.274 175.510 -0.140 0.000 1.031 157 N CA 1.286 54.227 53.050 -0.182 0.000 0.852 157 N CB -0.228 38.073 38.487 -0.310 0.000 1.018 157 N HN 0.250 nan 8.380 nan 0.000 0.423 158 Y N 1.047 121.364 120.300 0.029 0.000 2.274 158 Y HA -0.048 4.507 4.550 0.007 0.000 0.290 158 Y C 2.373 178.345 175.900 0.119 0.000 1.145 158 Y CA 0.708 58.851 58.100 0.071 0.000 1.203 158 Y CB -0.665 37.785 38.460 -0.016 0.000 0.984 158 Y HN 0.100 nan 8.280 nan 0.000 0.533 159 A N -0.152 122.790 122.820 0.204 0.000 1.872 159 A HA -0.197 4.128 4.320 0.007 0.000 0.214 159 A C 2.189 179.838 177.584 0.109 0.000 1.187 159 A CA 1.761 53.892 52.037 0.158 0.000 0.614 159 A CB -0.640 18.423 19.000 0.105 0.000 0.826 159 A HN 0.459 nan 8.150 nan 0.000 0.442 160 E N -0.659 119.580 120.200 0.065 0.000 2.072 160 E HA -0.131 4.224 4.350 0.007 0.000 0.190 160 E C 1.408 178.030 176.600 0.036 0.000 0.982 160 E CA 1.125 57.545 56.400 0.034 0.000 0.803 160 E CB 0.108 29.811 29.700 0.005 0.000 0.755 160 E HN 0.301 nan 8.360 nan 0.000 0.453 161 K N -0.499 119.930 120.400 0.049 0.000 2.354 161 K HA 0.247 4.572 4.320 0.007 0.000 0.194 161 K C 0.589 177.244 176.600 0.092 0.000 1.038 161 K CA 0.725 57.042 56.287 0.049 0.000 1.052 161 K CB 1.217 33.733 32.500 0.025 0.000 0.861 161 K HN 0.250 nan 8.250 nan 0.000 0.535 162 G N 1.778 110.679 108.800 0.168 0.000 2.661 162 G HA2 -0.105 3.860 3.960 0.007 0.000 0.685 162 G HA3 -0.105 3.860 3.960 0.007 0.000 0.685 162 G C -0.710 174.418 174.900 0.380 0.000 1.298 162 G CA -0.526 44.701 45.100 0.211 0.000 0.855 162 G HN 0.212 nan 8.290 nan 0.000 0.560 163 F N -2.085 117.933 119.950 0.115 0.000 2.662 163 F HA 0.868 5.399 4.527 0.007 0.000 0.312 163 F C -0.557 175.279 175.800 0.059 0.000 1.113 163 F CA -1.680 56.376 58.000 0.094 0.000 0.951 163 F CB 1.423 40.413 39.000 -0.016 0.000 1.344 163 F HN 0.400 nan 8.300 nan 0.000 0.462 164 K N 2.861 123.302 120.400 0.068 0.000 2.276 164 K HA 0.380 4.705 4.320 0.007 0.000 0.285 164 K C -0.241 176.324 176.600 -0.058 0.000 1.062 164 K CA -0.469 55.787 56.287 -0.052 0.000 0.918 164 K CB 1.520 34.049 32.500 0.049 0.000 1.055 164 K HN 0.781 nan 8.250 nan 0.000 0.477 165 V N 1.452 121.234 119.914 -0.220 0.000 2.843 165 V HA 0.177 4.302 4.120 0.007 0.000 0.305 165 V C 0.212 176.329 176.094 0.039 0.000 1.065 165 V CA -0.299 61.952 62.300 -0.081 0.000 1.116 165 V CB 0.763 32.507 31.823 -0.132 0.000 0.968 165 V HN 0.830 nan 8.190 nan 0.000 0.487 166 D N 2.477 122.939 120.400 0.104 0.000 2.449 166 D HA 0.286 4.931 4.640 0.007 0.000 0.250 166 D C 0.291 176.607 176.300 0.027 0.000 1.050 166 D CA -0.508 53.525 54.000 0.056 0.000 1.024 166 D CB 1.444 42.275 40.800 0.051 0.000 1.218 166 D HN 0.467 nan 8.370 nan 0.000 0.566 167 D N -0.161 120.242 120.400 0.005 0.000 2.133 167 D HA -0.203 4.441 4.640 0.007 0.000 0.195 167 D C 1.913 178.200 176.300 -0.021 0.000 0.997 167 D CA 2.280 56.274 54.000 -0.010 0.000 0.840 167 D CB -0.328 40.465 40.800 -0.012 0.000 0.947 167 D HN 0.498 nan 8.370 nan 0.000 0.452 168 S N -0.146 115.545 115.700 -0.015 0.000 2.406 168 S HA -0.095 4.380 4.470 0.007 0.000 0.228 168 S C 1.914 176.436 174.600 -0.129 0.000 1.020 168 S CA 0.342 58.510 58.200 -0.052 0.000 0.965 168 S CB -0.218 62.971 63.200 -0.019 0.000 0.798 168 S HN 0.171 nan 8.310 nan 0.000 0.488 169 L N 2.584 123.773 121.223 -0.057 0.000 2.044 169 L HA 0.171 4.515 4.340 0.007 0.000 0.205 169 L C 1.259 178.076 176.870 -0.089 0.000 1.075 169 L CA 1.485 56.280 54.840 -0.076 0.000 0.747 169 L CB -1.609 40.527 42.059 0.129 0.000 0.903 169 L HN 0.269 nan 8.230 nan 0.000 0.435 173 L N 1.703 122.874 121.223 -0.088 0.000 2.046 173 L HA -0.176 4.168 4.340 0.007 0.000 0.208 173 L C 2.103 179.050 176.870 0.128 0.000 1.077 173 L CA 2.287 57.102 54.840 -0.042 0.000 0.747 173 L CB -0.467 41.432 42.059 -0.266 0.000 0.896 173 L HN 0.229 nan 8.230 nan 0.000 0.432 174 D N 0.127 120.564 120.400 0.061 0.000 2.092 174 D HA -0.223 4.422 4.640 0.007 0.000 0.193 174 D C 2.263 178.595 176.300 0.054 0.000 0.994 174 D CA 1.382 55.426 54.000 0.073 0.000 0.828 174 D CB -0.012 40.801 40.800 0.022 0.000 0.963 174 D HN 0.178 nan 8.370 nan 0.000 0.450 175 L N -0.199 121.041 121.223 0.028 0.000 2.141 175 L HA -0.020 4.324 4.340 0.007 0.000 0.209 175 L C 2.380 179.272 176.870 0.037 0.000 1.094 175 L CA 0.997 55.849 54.840 0.021 0.000 0.763 175 L CB -0.299 41.763 42.059 0.004 0.000 0.908 175 L HN 0.117 nan 8.230 nan 0.000 0.437 176 A N -0.609 122.246 122.820 0.059 0.000 2.169 176 A HA -0.124 4.200 4.320 0.007 0.000 0.212 176 A C 2.288 179.929 177.584 0.094 0.000 1.153 176 A CA 0.682 52.764 52.037 0.074 0.000 0.756 176 A CB -0.255 18.793 19.000 0.079 0.000 0.813 176 A HN 0.267 nan 8.150 nan 0.000 0.471 177 K N 0.378 120.838 120.400 0.099 0.000 2.059 177 K HA -0.173 4.152 4.320 0.007 0.000 0.212 177 K C -1.001 175.602 176.600 0.005 0.000 1.050 177 K CA 2.041 58.327 56.287 -0.001 0.000 0.927 177 K CB -0.839 31.589 32.500 -0.121 0.000 0.714 177 K HN 0.326 nan 8.250 nan 0.000 0.447 178 P HA -0.155 nan 4.420 nan 0.000 0.217 178 P C 0.889 178.209 177.300 0.034 0.000 1.150 178 P CA 1.255 64.369 63.100 0.023 0.000 0.832 178 P CB 0.001 31.712 31.700 0.017 0.000 0.787 179 R N 0.032 120.557 120.500 0.040 0.000 2.127 179 R HA 0.041 4.385 4.340 0.007 0.000 0.217 179 R C 1.989 178.317 176.300 0.047 0.000 1.074 179 R CA 1.144 57.268 56.100 0.040 0.000 0.991 179 R CB -0.268 30.057 30.300 0.041 0.000 0.895 179 R HN 0.255 nan 8.270 nan 0.000 0.450 180 I N -3.919 116.692 120.570 0.069 0.000 4.471 180 I HA 0.240 4.415 4.170 0.007 0.000 0.326 180 I C -0.139 176.037 176.117 0.098 0.000 1.300 180 I CA -0.664 60.685 61.300 0.082 0.000 1.237 180 I CB 0.084 38.146 38.000 0.104 0.000 1.195 180 I HN -0.166 nan 8.210 nan 0.000 0.427 181 Y N 4.487 124.731 120.300 -0.092 0.000 2.544 181 Y HA 0.429 4.983 4.550 0.007 0.000 0.330 181 Y C 0.364 176.203 175.900 -0.102 0.000 1.136 181 Y CA -0.035 57.945 58.100 -0.200 0.000 1.417 181 Y CB 0.350 38.535 38.460 -0.458 0.000 1.229 181 Y HN 0.440 nan 8.280 nan 0.000 0.532 182 S N 2.506 117.859 115.700 -0.580 0.000 2.656 182 S HA 0.256 4.731 4.470 0.007 0.000 0.273 182 S C -0.085 174.242 174.600 -0.455 0.000 1.168 182 S CA -0.339 57.603 58.200 -0.430 0.000 0.817 182 S CB 1.091 64.198 63.200 -0.155 0.000 1.146 182 S HN 0.612 nan 8.310 nan 0.000 0.475 183 D N 0.206 120.443 120.400 -0.272 0.000 2.392 183 D HA -0.023 4.622 4.640 0.007 0.000 0.228 183 D C 0.959 177.223 176.300 -0.060 0.000 1.003 183 D CA 0.671 54.571 54.000 -0.166 0.000 0.917 183 D CB -0.224 40.512 40.800 -0.107 0.000 0.890 183 D HN 0.586 nan 8.370 nan 0.000 0.532 184 K N -0.618 119.765 120.400 -0.029 0.000 2.400 184 K HA 0.091 4.415 4.320 0.007 0.000 0.194 184 K C 0.437 177.119 176.600 0.136 0.000 1.033 184 K CA 0.007 56.321 56.287 0.045 0.000 1.021 184 K CB 0.464 32.994 32.500 0.051 0.000 0.808 184 K HN 0.103 nan 8.250 nan 0.000 0.505 185 L N 0.629 121.972 121.223 0.200 0.000 2.965 185 L HA 0.163 4.507 4.340 0.007 0.000 0.254 185 L C 1.176 178.334 176.870 0.480 0.000 1.220 185 L CA 0.648 55.757 54.840 0.448 0.000 1.023 185 L CB 0.343 42.752 42.059 0.582 0.000 1.355 185 L HN -0.087 nan 8.230 nan 0.000 0.545 186 S N 0.448 116.306 115.700 0.262 0.000 2.387 186 S HA -0.197 4.278 4.470 0.007 0.000 0.230 186 S C 1.985 176.649 174.600 0.106 0.000 1.035 186 S CA 1.840 60.172 58.200 0.220 0.000 1.014 186 S CB -0.284 62.983 63.200 0.112 0.000 0.836 186 S HN 0.687 nan 8.310 nan 0.000 0.466 187 I N -1.784 118.736 120.570 -0.082 0.000 2.454 187 I HA -0.100 4.074 4.170 0.007 0.000 0.254 187 I C 1.544 177.443 176.117 -0.362 0.000 1.156 187 I CA 1.565 62.684 61.300 -0.301 0.000 1.433 187 I CB -0.536 37.167 38.000 -0.495 0.000 1.082 187 I HN 0.089 nan 8.210 nan 0.000 0.432 188 F N 0.408 120.361 119.950 0.005 0.000 2.664 188 F HA 0.161 4.692 4.527 0.007 0.000 0.296 188 F C 0.420 175.969 175.800 -0.418 0.000 1.125 188 F CA 0.247 58.125 58.000 -0.203 0.000 1.444 188 F CB -0.238 38.610 39.000 -0.254 0.000 1.114 188 F HN -0.018 nan 8.300 nan 0.000 0.576 189 Y N 1.088 121.495 120.300 0.178 0.000 2.562 189 Y HA 0.338 4.892 4.550 0.007 0.000 0.363 189 Y C -2.467 173.458 175.900 0.042 0.000 0.991 189 Y CA -3.295 54.839 58.100 0.058 0.000 1.121 189 Y CB -0.183 38.250 38.460 -0.046 0.000 1.159 189 Y HN -0.207 nan 8.280 nan 0.000 0.651 190 P HA -0.046 nan 4.420 nan 0.000 0.268 190 P C -0.003 177.338 177.300 0.069 0.000 1.205 190 P CA 0.445 63.584 63.100 0.065 0.000 0.771 190 P CB 0.680 32.385 31.700 0.009 0.000 0.858 191 N N 1.845 120.586 118.700 0.068 0.000 2.693 191 N HA -0.237 4.507 4.740 0.007 0.000 0.249 191 N C 1.048 176.594 175.510 0.061 0.000 1.119 191 N CA 1.648 54.731 53.050 0.056 0.000 0.717 191 N CB -1.834 36.671 38.487 0.031 0.000 1.071 191 N HN 0.912 nan 8.380 nan 0.000 0.555 192 G N -1.330 107.527 108.800 0.094 0.000 2.184 192 G HA2 -0.318 3.647 3.960 0.007 0.000 0.264 192 G HA3 -0.318 3.647 3.960 0.007 0.000 0.264 192 G C -0.181 174.676 174.900 -0.072 0.000 0.975 192 G CA 0.883 45.998 45.100 0.025 0.000 0.642 192 G HN 0.485 nan 8.290 nan 0.000 0.536 193 E N 0.312 120.534 120.200 0.036 0.000 2.244 193 E HA 0.464 4.819 4.350 0.007 0.000 0.266 193 E C -2.691 173.988 176.600 0.132 0.000 0.914 193 E CA -2.183 54.253 56.400 0.060 0.000 0.794 193 E CB 1.682 31.395 29.700 0.022 0.000 1.210 193 E HN 0.009 nan 8.360 nan 0.000 0.414 194 P HA 0.010 nan 4.420 nan 0.000 0.264 194 P C 0.262 177.513 177.300 -0.082 0.000 1.183 194 P CA 0.195 63.247 63.100 -0.079 0.000 0.763 194 P CB 0.341 32.011 31.700 -0.050 0.000 0.807 195 I N 2.572 123.064 120.570 -0.131 0.000 2.826 195 I HA -0.092 4.082 4.170 0.007 0.000 0.295 195 I C 0.591 176.667 176.117 -0.069 0.000 1.213 195 I CA 0.377 61.626 61.300 -0.085 0.000 1.436 195 I CB 0.331 38.274 38.000 -0.095 0.000 1.348 195 I HN 0.372 nan 8.210 nan 0.000 0.570 196 E N 5.096 125.264 120.200 -0.053 0.000 2.349 196 E HA 0.159 4.514 4.350 0.007 0.000 0.265 196 E C -0.167 176.407 176.600 -0.045 0.000 1.064 196 E CA -0.553 55.822 56.400 -0.042 0.000 0.886 196 E CB 0.712 30.394 29.700 -0.030 0.000 1.036 196 E HN 0.583 nan 8.360 nan 0.000 0.413 197 T N 1.493 116.028 114.554 -0.032 0.000 2.923 197 T HA 0.099 4.453 4.350 0.007 0.000 0.304 197 T C 1.230 175.914 174.700 -0.027 0.000 1.044 197 T CA 1.112 63.197 62.100 -0.024 0.000 1.141 197 T CB 0.222 69.081 68.868 -0.014 0.000 1.023 197 T HN 0.853 nan 8.240 nan 0.000 0.533 198 G N 2.259 111.043 108.800 -0.026 0.000 2.212 198 G HA2 -0.230 3.734 3.960 0.007 0.000 0.266 198 G HA3 -0.230 3.734 3.960 0.007 0.000 0.266 198 G C 0.108 174.981 174.900 -0.044 0.000 0.978 198 G CA -0.030 45.055 45.100 -0.025 0.000 0.632 198 G HN 0.677 nan 8.290 nan 0.000 0.537 199 E N 0.916 121.076 120.200 -0.067 0.000 2.373 199 E HA 0.407 4.761 4.350 0.007 0.000 0.263 199 E C 0.209 176.723 176.600 -0.143 0.000 1.073 199 E CA 0.150 56.497 56.400 -0.088 0.000 0.894 199 E CB 0.604 30.251 29.700 -0.089 0.000 1.008 199 E HN 0.168 nan 8.360 nan 0.000 0.420 200 T N 2.422 116.896 114.554 -0.133 0.000 2.743 200 T HA 0.274 4.628 4.350 0.007 0.000 0.293 200 T C -0.111 174.456 174.700 -0.222 0.000 0.945 200 T CA -0.489 61.508 62.100 -0.171 0.000 1.030 200 T CB 0.126 68.945 68.868 -0.082 0.000 0.912 200 T HN 0.125 nan 8.240 nan 0.000 0.483 201 L N 6.071 127.060 121.223 -0.389 0.000 2.265 201 L HA 0.604 4.948 4.340 0.007 0.000 0.289 201 L C -0.903 175.861 176.870 -0.177 0.000 1.033 201 L CA -0.366 54.270 54.840 -0.341 0.000 0.814 201 L CB 0.313 42.088 42.059 -0.474 0.000 1.203 201 L HN 0.598 nan 8.230 nan 0.000 0.423 202 I N 4.861 125.370 120.570 -0.102 0.000 2.377 202 I HA 0.339 4.514 4.170 0.007 0.000 0.293 202 I C -0.222 175.871 176.117 -0.039 0.000 0.987 202 I CA -0.334 60.952 61.300 -0.022 0.000 1.185 202 I CB 1.484 39.465 38.000 -0.030 0.000 1.341 202 I HN 0.590 nan 8.210 nan 0.000 0.455 203 Q N 4.592 124.408 119.800 0.027 0.000 2.788 203 Q HA 0.221 4.565 4.340 0.007 0.000 0.261 203 Q C 0.547 176.564 176.000 0.028 0.000 1.029 203 Q CA -0.247 55.566 55.803 0.017 0.000 0.848 203 Q CB 1.178 29.976 28.738 0.098 0.000 1.185 203 Q HN 0.686 nan 8.270 nan 0.000 0.482 204 T N 0.185 114.739 114.554 0.001 0.000 2.746 204 T HA -0.155 4.200 4.350 0.007 0.000 0.267 204 T C 0.956 175.664 174.700 0.014 0.000 1.039 204 T CA 1.499 63.603 62.100 0.006 0.000 1.142 204 T CB 0.045 68.909 68.868 -0.007 0.000 0.866 204 T HN 0.405 nan 8.240 nan 0.000 0.444 205 D N 0.785 121.193 120.400 0.014 0.000 2.117 205 D HA -0.037 4.608 4.640 0.007 0.000 0.197 205 D C 1.939 178.263 176.300 0.040 0.000 0.987 205 D CA 0.497 54.512 54.000 0.024 0.000 0.829 205 D CB -0.419 40.398 40.800 0.028 0.000 0.961 205 D HN 0.181 nan 8.370 nan 0.000 0.460 206 L N 0.618 121.875 121.223 0.056 0.000 2.056 206 L HA 0.029 4.373 4.340 0.007 0.000 0.207 206 L C 2.061 178.968 176.870 0.062 0.000 1.078 206 L CA 1.546 56.431 54.840 0.074 0.000 0.749 206 L CB -0.842 41.276 42.059 0.098 0.000 0.901 206 L HN -0.020 nan 8.230 nan 0.000 0.433 207 A N -0.131 122.719 122.820 0.050 0.000 1.892 207 A HA -0.318 4.006 4.320 0.007 0.000 0.218 207 A C 2.529 180.127 177.584 0.023 0.000 1.188 207 A CA 2.141 54.198 52.037 0.033 0.000 0.631 207 A CB -0.772 18.244 19.000 0.025 0.000 0.822 207 A HN 0.522 nan 8.150 nan 0.000 0.447 208 R N -1.082 119.431 120.500 0.022 0.000 2.112 208 R HA -0.169 4.175 4.340 0.007 0.000 0.242 208 R C 2.263 178.578 176.300 0.025 0.000 1.137 208 R CA 2.384 58.495 56.100 0.017 0.000 0.944 208 R CB -0.742 29.567 30.300 0.014 0.000 0.857 208 R HN 0.526 nan 8.270 nan 0.000 0.435 209 T N 1.306 115.884 114.554 0.040 0.000 2.708 209 T HA -0.101 4.253 4.350 0.007 0.000 0.266 209 T C 1.794 176.540 174.700 0.077 0.000 1.037 209 T CA 1.445 63.582 62.100 0.063 0.000 1.146 209 T CB -0.133 68.786 68.868 0.085 0.000 0.865 209 T HN 0.181 nan 8.240 nan 0.000 0.435 210 L N 0.315 121.577 121.223 0.064 0.000 2.083 210 L HA -0.082 4.262 4.340 0.007 0.000 0.209 210 L C 2.606 179.469 176.870 -0.012 0.000 1.083 210 L CA 1.359 56.220 54.840 0.036 0.000 0.752 210 L CB -0.422 41.645 42.059 0.014 0.000 0.899 210 L HN 0.198 nan 8.230 nan 0.000 0.433 211 K N -0.113 120.283 120.400 -0.007 0.000 2.211 211 K HA -0.178 4.146 4.320 0.007 0.000 0.203 211 K C 2.142 178.738 176.600 -0.007 0.000 1.050 211 K CA 0.925 57.200 56.287 -0.020 0.000 0.945 211 K CB 0.039 32.531 32.500 -0.014 0.000 0.732 211 K HN 0.157 nan 8.250 nan 0.000 0.451 212 K N 1.023 121.432 120.400 0.015 0.000 2.062 212 K HA -0.034 4.290 4.320 0.007 0.000 0.205 212 K C 1.907 178.529 176.600 0.038 0.000 1.051 212 K CA 0.861 57.163 56.287 0.025 0.000 0.941 212 K CB 0.083 32.602 32.500 0.032 0.000 0.719 212 K HN 0.017 nan 8.250 nan 0.000 0.440 213 I N 1.058 121.661 120.570 0.055 0.000 2.226 213 I HA -0.301 3.873 4.170 0.007 0.000 0.245 213 I C 2.731 178.848 176.117 0.000 0.000 1.100 213 I CA 1.255 62.595 61.300 0.067 0.000 1.374 213 I CB -0.274 37.788 38.000 0.104 0.000 1.057 213 I HN 0.356 nan 8.210 nan 0.000 0.413 214 Q N 1.290 121.062 119.800 -0.046 0.000 2.096 214 Q HA -0.303 4.041 4.340 0.007 0.000 0.204 214 Q C 2.231 178.201 176.000 -0.050 0.000 0.982 214 Q CA 2.082 57.836 55.803 -0.081 0.000 0.850 214 Q CB 0.010 28.693 28.738 -0.092 0.000 0.901 214 Q HN 0.382 nan 8.270 nan 0.000 0.422 215 K N -0.149 120.236 120.400 -0.026 0.000 2.044 215 K HA -0.118 4.206 4.320 0.007 0.000 0.204 215 K C 1.473 178.072 176.600 -0.002 0.000 1.049 215 K CA 1.576 57.854 56.287 -0.015 0.000 0.945 215 K CB 0.165 32.661 32.500 -0.007 0.000 0.724 215 K HN 0.203 nan 8.250 nan 0.000 0.440 216 E N -0.447 119.762 120.200 0.015 0.000 2.415 216 E HA 0.140 4.494 4.350 0.007 0.000 0.197 216 E C 0.543 177.170 176.600 0.046 0.000 1.007 216 E CA 0.191 56.610 56.400 0.033 0.000 0.890 216 E CB 0.769 30.498 29.700 0.047 0.000 0.891 216 E HN 0.500 nan 8.360 nan 0.000 0.496 217 G N 1.098 109.923 108.800 0.042 0.000 2.615 217 G HA2 -0.308 3.657 3.960 0.007 0.000 0.218 217 G HA3 -0.308 3.657 3.960 0.007 0.000 0.218 217 G C 0.776 175.754 174.900 0.130 0.000 1.339 217 G CA -0.265 44.871 45.100 0.059 0.000 0.884 217 G HN 0.263 nan 8.290 nan 0.000 0.559 218 A N -0.473 122.451 122.820 0.174 0.000 2.024 218 A HA -0.002 4.322 4.320 0.007 0.000 0.220 218 A C 2.191 180.013 177.584 0.397 0.000 1.164 218 A CA 2.419 54.647 52.037 0.319 0.000 0.643 218 A CB -0.438 18.748 19.000 0.310 0.000 0.806 218 A HN 0.728 nan 8.150 nan 0.000 0.451 219 K N -0.721 119.832 120.400 0.254 0.000 2.360 219 K HA -0.090 4.234 4.320 0.007 0.000 0.201 219 K C 1.870 178.578 176.600 0.180 0.000 1.046 219 K CA 0.736 57.157 56.287 0.222 0.000 0.945 219 K CB -0.324 32.259 32.500 0.139 0.000 0.750 219 K HN 0.500 nan 8.250 nan 0.000 0.464 220 G N 0.033 108.933 108.800 0.167 0.000 2.509 220 G HA2 -0.216 3.748 3.960 0.007 0.000 0.218 220 G HA3 -0.216 3.748 3.960 0.007 0.000 0.218 220 G C 1.124 176.102 174.900 0.130 0.000 1.124 220 G CA 0.272 45.446 45.100 0.122 0.000 0.776 220 G HN 0.256 nan 8.290 nan 0.000 0.547 221 F N -1.010 118.936 119.950 -0.007 0.000 2.490 221 F HA 0.330 4.862 4.527 0.007 0.000 0.280 221 F C 1.904 177.549 175.800 -0.258 0.000 1.030 221 F CA 0.067 57.958 58.000 -0.182 0.000 1.367 221 F CB 0.403 39.205 39.000 -0.331 0.000 1.131 221 F HN 0.073 nan 8.300 nan 0.000 0.632 222 Y N 0.877 121.326 120.300 0.248 0.000 2.511 222 Y HA 0.221 4.775 4.550 0.007 0.000 0.279 222 Y C 0.224 176.169 175.900 0.075 0.000 1.157 222 Y CA 0.137 58.343 58.100 0.175 0.000 1.300 222 Y CB -0.185 38.428 38.460 0.254 0.000 1.052 222 Y HN 0.058 nan 8.280 nan 0.000 0.529 223 E N -1.875 118.411 120.200 0.143 0.000 2.450 223 E HA 0.544 4.898 4.350 0.007 0.000 0.272 223 E C 0.311 176.925 176.600 0.024 0.000 0.967 223 E CA -0.543 55.907 56.400 0.084 0.000 0.818 223 E CB 1.790 31.553 29.700 0.104 0.000 1.401 223 E HN 0.066 nan 8.360 nan 0.000 0.450 224 G N -0.168 108.643 108.800 0.018 0.000 2.569 224 G HA2 -0.326 3.638 3.960 0.007 0.000 0.259 224 G HA3 -0.326 3.638 3.960 0.007 0.000 0.259 224 G C 0.775 175.659 174.900 -0.027 0.000 1.263 224 G CA -0.012 45.088 45.100 0.001 0.000 0.928 224 G HN 0.792 nan 8.290 nan 0.000 0.572 225 G N -1.216 107.566 108.800 -0.030 0.000 2.408 225 G HA2 0.126 4.090 3.960 0.007 0.000 0.217 225 G HA3 0.126 4.090 3.960 0.007 0.000 0.217 225 G C 1.876 176.730 174.900 -0.077 0.000 1.150 225 G CA 2.273 47.348 45.100 -0.041 0.000 0.776 225 G HN 1.256 nan 8.290 nan 0.000 0.542 226 V N 1.509 121.358 119.914 -0.108 0.000 2.307 226 V HA -0.112 4.012 4.120 0.007 0.000 0.245 226 V C 3.329 179.257 176.094 -0.276 0.000 1.045 226 V CA 1.949 64.131 62.300 -0.198 0.000 1.024 226 V CB -0.815 30.861 31.823 -0.245 0.000 0.651 226 V HN 0.464 nan 8.190 nan 0.000 0.449 227 A N 0.082 122.754 122.820 -0.246 0.000 1.892 227 A HA -0.277 4.048 4.320 0.007 0.000 0.218 227 A C 2.356 179.872 177.584 -0.113 0.000 1.188 227 A CA 2.118 54.038 52.037 -0.195 0.000 0.631 227 A CB -0.567 18.380 19.000 -0.089 0.000 0.822 227 A HN 0.517 nan 8.150 nan 0.000 0.447 228 R N -0.652 119.803 120.500 -0.076 0.000 2.091 228 R HA -0.125 4.220 4.340 0.007 0.000 0.238 228 R C 2.497 178.763 176.300 -0.057 0.000 1.136 228 R CA 1.230 57.301 56.100 -0.048 0.000 0.959 228 R CB -0.520 29.760 30.300 -0.033 0.000 0.856 228 R HN 0.546 nan 8.270 nan 0.000 0.437 229 A N 1.442 124.215 122.820 -0.079 0.000 1.858 229 A HA -0.160 4.165 4.320 0.007 0.000 0.216 229 A C 2.180 179.717 177.584 -0.078 0.000 1.190 229 A CA 1.324 53.317 52.037 -0.073 0.000 0.617 229 A CB -0.541 18.410 19.000 -0.082 0.000 0.827 229 A HN 0.182 nan 8.150 nan 0.000 0.443 230 I N -0.592 119.902 120.570 -0.126 0.000 2.208 230 I HA -0.254 3.921 4.170 0.007 0.000 0.245 230 I C 2.828 178.917 176.117 -0.048 0.000 1.097 230 I CA 1.572 62.807 61.300 -0.108 0.000 1.363 230 I CB -0.378 37.508 38.000 -0.191 0.000 1.051 230 I HN 0.413 nan 8.210 nan 0.000 0.413 231 S N 0.703 116.379 115.700 -0.040 0.000 2.359 231 S HA -0.283 4.192 4.470 0.007 0.000 0.224 231 S C 2.159 176.758 174.600 -0.001 0.000 1.035 231 S CA 1.991 60.189 58.200 -0.003 0.000 1.018 231 S CB -0.203 62.998 63.200 0.003 0.000 0.876 231 S HN 0.388 nan 8.310 nan 0.000 0.448 232 K N -0.462 119.930 120.400 -0.015 0.000 2.025 232 K HA -0.070 4.254 4.320 0.007 0.000 0.207 232 K C 2.087 178.680 176.600 -0.012 0.000 1.049 232 K CA 1.777 58.056 56.287 -0.014 0.000 0.933 232 K CB -0.526 31.962 32.500 -0.019 0.000 0.714 232 K HN 0.366 nan 8.250 nan 0.000 0.438 233 T N 0.362 114.908 114.554 -0.014 0.000 2.770 233 T HA -0.029 4.325 4.350 0.007 0.000 0.263 233 T C 1.745 176.445 174.700 -0.001 0.000 1.039 233 T CA 1.328 63.423 62.100 -0.008 0.000 1.142 233 T CB -0.134 68.729 68.868 -0.009 0.000 0.868 233 T HN 0.392 nan 8.240 nan 0.000 0.435 234 A N 0.596 123.419 122.820 0.006 0.000 2.178 234 A HA 0.157 4.481 4.320 0.007 0.000 0.211 234 A C 0.551 178.154 177.584 0.032 0.000 1.157 234 A CA 0.147 52.197 52.037 0.023 0.000 0.780 234 A CB -0.041 18.982 19.000 0.038 0.000 0.828 234 A HN 0.320 nan 8.150 nan 0.000 0.476 235 K N -0.756 119.660 120.400 0.026 0.000 3.244 235 K HA -0.176 4.148 4.320 0.007 0.000 0.270 235 K C -0.675 175.979 176.600 0.090 0.000 1.016 235 K CA 0.944 57.253 56.287 0.037 0.000 0.754 235 K CB -2.548 29.961 32.500 0.015 0.000 1.326 235 K HN 0.609 nan 8.250 nan 0.000 0.465 236 I N 0.415 121.041 120.570 0.094 0.000 2.545 236 I HA 0.154 4.328 4.170 0.007 0.000 0.292 236 I C 0.919 177.105 176.117 0.115 0.000 1.040 236 I CA -0.939 60.442 61.300 0.134 0.000 1.068 236 I CB 2.046 40.121 38.000 0.125 0.000 1.251 236 I HN 0.268 nan 8.210 nan 0.000 0.424 237 S N 5.244 121.028 115.700 0.140 0.000 2.584 237 S HA 0.288 4.763 4.470 0.007 0.000 0.270 237 S C 1.029 175.683 174.600 0.089 0.000 1.346 237 S CA -0.575 57.688 58.200 0.105 0.000 1.018 237 S CB 0.846 64.110 63.200 0.107 0.000 0.899 237 S HN 0.604 nan 8.310 nan 0.000 0.542 238 L N 0.624 121.887 121.223 0.067 0.000 2.131 238 L HA -0.101 4.243 4.340 0.007 0.000 0.210 238 L C 2.645 179.566 176.870 0.085 0.000 1.092 238 L CA 1.382 56.261 54.840 0.066 0.000 0.759 238 L CB -0.731 41.355 42.059 0.046 0.000 0.903 238 L HN 0.682 nan 8.230 nan 0.000 0.435 239 E N 0.136 120.380 120.200 0.074 0.000 2.058 239 E HA -0.226 4.129 4.350 0.007 0.000 0.194 239 E C 1.901 178.561 176.600 0.099 0.000 0.997 239 E CA 1.308 57.751 56.400 0.072 0.000 0.801 239 E CB -0.182 29.545 29.700 0.044 0.000 0.746 239 E HN 0.324 nan 8.360 nan 0.000 0.450 240 D N -0.118 120.351 120.400 0.115 0.000 2.117 240 D HA -0.115 4.529 4.640 0.007 0.000 0.197 240 D C 1.981 178.402 176.300 0.201 0.000 0.987 240 D CA 0.820 54.908 54.000 0.147 0.000 0.829 240 D CB -0.121 40.774 40.800 0.159 0.000 0.961 240 D HN 0.168 nan 8.370 nan 0.000 0.460 241 I N 0.664 121.358 120.570 0.207 0.000 2.179 241 I HA -0.240 3.934 4.170 0.007 0.000 0.242 241 I C 2.466 178.805 176.117 0.371 0.000 1.088 241 I CA 1.053 62.529 61.300 0.294 0.000 1.357 241 I CB -0.161 37.955 38.000 0.194 0.000 1.051 241 I HN -0.081 nan 8.210 nan 0.000 0.409 242 K N 0.948 121.496 120.400 0.247 0.000 2.211 242 K HA -0.106 4.218 4.320 0.007 0.000 0.203 242 K C 1.902 178.587 176.600 0.142 0.000 1.050 242 K CA 1.242 57.656 56.287 0.212 0.000 0.945 242 K CB -0.188 32.397 32.500 0.142 0.000 0.732 242 K HN 0.407 nan 8.250 nan 0.000 0.451 243 G N -0.246 108.633 108.800 0.132 0.000 2.920 243 G HA2 -0.174 3.790 3.960 0.007 0.000 0.208 243 G HA3 -0.174 3.790 3.960 0.007 0.000 0.208 243 G C 0.046 174.969 174.900 0.038 0.000 1.159 243 G CA -0.298 44.844 45.100 0.070 0.000 0.784 243 G HN 0.327 nan 8.290 nan 0.000 0.535 244 Y N 1.930 122.229 120.300 -0.002 0.000 2.717 244 Y HA 0.287 4.841 4.550 0.007 0.000 0.330 244 Y C 0.389 176.218 175.900 -0.118 0.000 1.217 244 Y CA 0.376 58.450 58.100 -0.042 0.000 1.506 244 Y CB 0.400 38.827 38.460 -0.055 0.000 1.268 244 Y HN -0.025 nan 8.280 nan 0.000 0.561 245 K N 4.651 124.470 120.400 -0.967 0.000 2.426 245 K HA 0.530 4.854 4.320 0.007 0.000 0.251 245 K C -1.131 174.968 176.600 -0.836 0.000 0.941 245 K CA -1.107 54.782 56.287 -0.664 0.000 0.808 245 K CB 2.270 34.570 32.500 -0.333 0.000 1.265 245 K HN 0.382 nan 8.250 nan 0.000 0.432 246 V N 1.402 121.080 119.914 -0.394 0.000 3.319 246 V HA 0.072 4.197 4.120 0.007 0.000 0.303 246 V C 0.077 176.012 176.094 -0.266 0.000 1.094 246 V CA 0.009 62.165 62.300 -0.240 0.000 1.106 246 V CB 0.917 32.559 31.823 -0.301 0.000 1.099 246 V HN 0.691 nan 8.190 nan 0.000 0.476 247 E N 0.709 120.811 120.200 -0.163 0.000 2.191 247 E HA 0.432 4.787 4.350 0.007 0.000 0.263 247 E C -1.470 175.083 176.600 -0.078 0.000 0.881 247 E CA -0.503 55.833 56.400 -0.108 0.000 0.757 247 E CB 2.181 31.869 29.700 -0.020 0.000 1.147 247 E HN 0.437 nan 8.360 nan 0.000 0.414 248 V N 4.349 124.220 119.914 -0.072 0.000 2.546 248 V HA 0.404 4.529 4.120 0.007 0.000 0.284 248 V C 0.256 176.411 176.094 0.102 0.000 1.050 248 V CA -0.460 61.858 62.300 0.029 0.000 0.981 248 V CB 0.947 32.824 31.823 0.089 0.000 0.990 248 V HN 0.520 nan 8.190 nan 0.000 0.474 249 R N 2.874 123.484 120.500 0.182 0.000 2.795 249 R HA 0.490 4.834 4.340 0.007 0.000 0.275 249 R C -0.895 175.517 176.300 0.186 0.000 0.981 249 R CA -1.063 55.157 56.100 0.201 0.000 0.917 249 R CB 1.849 32.340 30.300 0.318 0.000 1.202 249 R HN 0.528 nan 8.270 nan 0.000 0.469 250 K N 2.549 123.020 120.400 0.119 0.000 2.339 250 K HA 0.259 4.583 4.320 0.007 0.000 0.286 250 K C -2.195 174.458 176.600 0.089 0.000 1.050 250 K CA -1.813 54.534 56.287 0.101 0.000 0.956 250 K CB 0.273 32.812 32.500 0.065 0.000 0.990 250 K HN 0.239 nan 8.250 nan 0.000 0.475 251 P HA -0.046 nan 4.420 nan 0.000 0.266 251 P C -0.151 177.171 177.300 0.037 0.000 1.193 251 P CA -0.238 62.913 63.100 0.085 0.000 0.770 251 P CB 0.392 32.201 31.700 0.181 0.000 0.836 252 V N 3.274 123.170 119.914 -0.030 0.000 2.585 252 V HA 0.041 4.165 4.120 0.007 0.000 0.296 252 V C 0.765 176.834 176.094 -0.042 0.000 1.035 252 V CA 0.562 62.830 62.300 -0.055 0.000 1.084 252 V CB -0.115 31.648 31.823 -0.100 0.000 0.953 252 V HN 0.484 nan 8.190 nan 0.000 0.483 253 K N 3.152 123.509 120.400 -0.071 0.000 2.345 253 K HA 0.723 5.047 4.320 0.007 0.000 0.255 253 K C -0.038 176.471 176.600 -0.151 0.000 0.934 253 K CA -0.176 56.012 56.287 -0.165 0.000 0.801 253 K CB 1.882 34.303 32.500 -0.132 0.000 1.137 253 K HN 0.850 nan 8.250 nan 0.000 0.424 254 G N 1.790 110.478 108.800 -0.186 0.000 2.846 254 G HA2 0.364 4.329 3.960 0.007 0.000 0.299 254 G HA3 0.364 4.329 3.960 0.007 0.000 0.299 254 G C -1.670 173.174 174.900 -0.093 0.000 1.242 254 G CA -0.863 44.172 45.100 -0.108 0.000 0.800 254 G HN 0.768 nan 8.290 nan 0.000 0.538 255 N N -2.445 116.249 118.700 -0.010 0.000 2.494 255 N HA 0.718 5.462 4.740 0.007 0.000 0.270 255 N C -1.231 174.382 175.510 0.172 0.000 1.285 255 N CA -0.738 52.344 53.050 0.054 0.000 0.812 255 N CB 2.544 41.047 38.487 0.025 0.000 1.557 255 N HN 0.962 nan 8.380 nan 0.000 0.487 259 Y N 2.187 122.447 120.300 -0.067 0.000 2.310 259 Y HA 0.502 5.055 4.550 0.006 0.000 0.326 259 Y C 0.028 175.919 175.900 -0.016 0.000 1.151 259 Y CA -0.905 57.186 58.100 -0.015 0.000 1.195 259 Y CB 0.886 39.360 38.460 0.023 0.000 1.210 259 Y HN -0.083 nan 8.280 nan 0.000 0.483 260 D N 2.108 122.587 120.400 0.132 0.000 2.390 260 D HA 0.237 4.882 4.640 0.007 0.000 0.249 260 D C -0.794 175.446 176.300 -0.100 0.000 1.144 260 D CA 0.213 54.189 54.000 -0.040 0.000 0.880 260 D CB 1.382 42.147 40.800 -0.057 0.000 1.182 260 D HN 0.151 nan 8.370 nan 0.000 0.451 261 V N 3.646 123.402 119.914 -0.263 0.000 2.487 261 V HA 0.285 4.409 4.120 0.007 0.000 0.298 261 V C -0.821 175.014 176.094 -0.431 0.000 1.028 261 V CA -0.810 61.374 62.300 -0.192 0.000 0.860 261 V CB 0.896 32.686 31.823 -0.055 0.000 0.991 261 V HN 0.338 nan 8.190 nan 0.000 0.427 262 Y N 2.387 122.695 120.300 0.014 0.000 2.352 262 Y HA 0.769 5.324 4.550 0.009 0.000 0.339 262 Y C 0.474 176.361 175.900 -0.022 0.000 0.992 262 Y CA -0.471 57.629 58.100 0.000 0.000 1.100 262 Y CB 2.271 40.741 38.460 0.016 0.000 1.192 262 Y HN 0.634 nan 8.280 nan 0.000 0.458 263 T N 0.968 115.563 114.554 0.068 0.000 2.762 263 T HA 0.745 5.099 4.350 0.007 0.000 0.301 263 T C -1.294 173.333 174.700 -0.121 0.000 1.299 263 T CA -0.595 61.495 62.100 -0.017 0.000 1.005 263 T CB 0.813 69.646 68.868 -0.058 0.000 1.377 263 T HN 0.798 nan 8.240 nan 0.000 0.504 264 A N 3.628 126.316 122.820 -0.220 0.000 2.488 264 A HA 0.580 4.904 4.320 0.007 0.000 0.249 264 A C -2.266 175.105 177.584 -0.355 0.000 1.083 264 A CA -0.847 50.864 52.037 -0.542 0.000 0.768 264 A CB -0.354 18.376 19.000 -0.450 0.000 1.017 264 A HN 0.606 nan 8.150 nan 0.000 0.496 265 P HA 0.311 nan 4.420 nan 0.000 0.276 265 P C -2.806 174.385 177.300 -0.181 0.000 1.252 265 P CA -1.878 61.085 63.100 -0.228 0.000 0.802 265 P CB -0.269 31.315 31.700 -0.192 0.000 1.035 266 P HA 0.003 nan 4.420 nan 0.000 0.263 266 P C -1.561 175.544 177.300 -0.325 0.000 1.175 266 P CA -0.321 62.643 63.100 -0.226 0.000 0.761 266 P CB -0.702 30.895 31.700 -0.171 0.000 0.794 267 P HA 0.088 nan 4.420 nan 0.000 0.257 267 P C -0.232 176.776 177.300 -0.487 0.000 1.281 267 P CA 0.228 63.053 63.100 -0.458 0.000 0.826 267 P CB 0.147 31.579 31.700 -0.446 0.000 1.237 268 F N 0.467 120.339 119.950 -0.131 0.000 2.390 268 F HA 0.183 4.714 4.527 0.007 0.000 0.307 268 F C 1.906 177.614 175.800 -0.153 0.000 1.227 268 F CA -0.381 57.536 58.000 -0.138 0.000 1.179 268 F CB -0.322 38.567 39.000 -0.186 0.000 1.280 268 F HN -0.266 nan 8.300 nan 0.000 0.548 269 S N -0.283 115.463 115.700 0.078 0.000 2.582 269 S HA 0.138 4.612 4.470 0.007 0.000 0.234 269 S C 1.837 176.383 174.600 -0.090 0.000 0.961 269 S CA 0.203 58.373 58.200 -0.051 0.000 0.953 269 S CB -0.197 62.971 63.200 -0.053 0.000 0.800 269 S HN 0.869 nan 8.310 nan 0.000 0.471 270 G N 1.623 110.375 108.800 -0.079 0.000 2.422 270 G HA2 -0.154 3.810 3.960 0.007 0.000 0.218 270 G HA3 -0.154 3.810 3.960 0.007 0.000 0.218 270 G C 1.358 176.179 174.900 -0.131 0.000 1.146 270 G CA 0.769 45.804 45.100 -0.108 0.000 0.769 270 G HN 0.420 nan 8.290 nan 0.000 0.547 271 V N 1.078 120.906 119.914 -0.143 0.000 2.255 271 V HA -0.222 3.903 4.120 0.007 0.000 0.247 271 V C 3.212 179.202 176.094 -0.172 0.000 1.051 271 V CA 2.523 64.724 62.300 -0.164 0.000 1.018 271 V CB -0.910 30.806 31.823 -0.180 0.000 0.641 271 V HN 0.422 nan 8.190 nan 0.000 0.445 272 T N 0.362 114.800 114.554 -0.193 0.000 2.720 272 T HA -0.212 4.142 4.350 0.007 0.000 0.268 272 T C 1.855 176.434 174.700 -0.202 0.000 1.037 272 T CA 1.876 63.831 62.100 -0.242 0.000 1.144 272 T CB -0.385 68.256 68.868 -0.378 0.000 0.864 272 T HN 0.308 nan 8.240 nan 0.000 0.444 273 L N 0.882 122.002 121.223 -0.171 0.000 2.017 273 L HA 0.058 4.402 4.340 0.007 0.000 0.208 273 L C 2.193 178.955 176.870 -0.181 0.000 1.073 273 L CA 1.566 56.315 54.840 -0.151 0.000 0.745 273 L CB -0.785 41.199 42.059 -0.126 0.000 0.894 273 L HN 0.240 nan 8.230 nan 0.000 0.432 274 L N -0.975 120.143 121.223 -0.175 0.000 2.083 274 L HA -0.154 4.191 4.340 0.007 0.000 0.209 274 L C 1.526 178.299 176.870 -0.161 0.000 1.083 274 L CA 0.667 55.394 54.840 -0.188 0.000 0.752 274 L CB -0.089 41.884 42.059 -0.143 0.000 0.899 274 L HN 0.475 nan 8.230 nan 0.000 0.433 278 K N 1.059 121.391 120.400 -0.114 0.000 2.057 278 K HA -0.029 4.295 4.320 0.007 0.000 0.207 278 K C 1.902 178.555 176.600 0.087 0.000 1.049 278 K CA 1.455 57.795 56.287 0.088 0.000 0.931 278 K CB -0.037 32.498 32.500 0.058 0.000 0.714 278 K HN 0.214 nan 8.250 nan 0.000 0.440 279 L N 0.412 121.657 121.223 0.037 0.000 2.083 279 L HA -0.182 4.162 4.340 0.007 0.000 0.209 279 L C 2.577 179.478 176.870 0.052 0.000 1.083 279 L CA 1.082 55.945 54.840 0.039 0.000 0.752 279 L CB -0.581 41.489 42.059 0.019 0.000 0.899 279 L HN 0.190 nan 8.230 nan 0.000 0.433 280 A N -0.160 122.693 122.820 0.055 0.000 1.908 280 A HA -0.279 4.045 4.320 0.007 0.000 0.218 280 A C 2.274 179.946 177.584 0.146 0.000 1.181 280 A CA 1.995 54.083 52.037 0.084 0.000 0.627 280 A CB -0.554 18.499 19.000 0.089 0.000 0.818 280 A HN 0.488 nan 8.150 nan 0.000 0.445 281 E N -0.278 120.047 120.200 0.210 0.000 2.023 281 E HA -0.258 4.097 4.350 0.007 0.000 0.196 281 E C 2.149 178.818 176.600 0.115 0.000 1.003 281 E CA 1.619 58.132 56.400 0.188 0.000 0.809 281 E CB -0.189 29.652 29.700 0.235 0.000 0.755 281 E HN 0.571 nan 8.360 nan 0.000 0.449 282 K N 0.656 121.116 120.400 0.100 0.000 2.097 282 K HA -0.179 4.146 4.320 0.007 0.000 0.206 282 K C 1.928 178.563 176.600 0.058 0.000 1.049 282 K CA 1.402 57.730 56.287 0.068 0.000 0.933 282 K CB -0.048 32.487 32.500 0.058 0.000 0.717 282 K HN -0.052 nan 8.250 nan 0.000 0.442 283 K N 1.445 121.881 120.400 0.060 0.000 2.437 283 K HA -0.016 4.309 4.320 0.007 0.000 0.198 283 K C -0.715 175.925 176.600 0.067 0.000 1.024 283 K CA 0.289 56.607 56.287 0.051 0.000 1.148 283 K CB 0.100 32.621 32.500 0.034 0.000 0.860 283 K HN 0.158 nan 8.250 nan 0.000 0.515 284 E N -0.104 120.150 120.200 0.090 0.000 2.122 284 E HA -0.213 4.142 4.350 0.007 0.000 0.198 284 E C 0.723 177.410 176.600 0.145 0.000 1.352 284 E CA 0.557 57.030 56.400 0.123 0.000 0.705 284 E CB -2.263 27.501 29.700 0.107 0.000 1.084 284 E HN 0.342 nan 8.360 nan 0.000 0.337 285 V N -3.010 116.988 119.914 0.140 0.000 2.913 285 V HA -0.259 3.866 4.120 0.007 0.000 0.260 285 V C 2.139 178.399 176.094 0.277 0.000 1.098 285 V CA 1.777 64.154 62.300 0.130 0.000 1.121 285 V CB -0.948 30.868 31.823 -0.013 0.000 0.714 285 V HN 0.464 nan 8.190 nan 0.000 0.487 286 Y N 1.869 122.299 120.300 0.217 0.000 2.256 286 Y HA -0.171 4.381 4.550 0.004 0.000 0.288 286 Y C 2.460 178.444 175.900 0.140 0.000 1.155 286 Y CA 2.168 60.404 58.100 0.228 0.000 1.203 286 Y CB -0.282 38.266 38.460 0.147 0.000 0.980 286 Y HN 0.222 nan 8.280 nan 0.000 0.530 287 K N -0.228 120.275 120.400 0.172 0.000 2.173 287 K HA -0.217 4.107 4.320 0.007 0.000 0.207 287 K C 0.936 177.534 176.600 -0.003 0.000 1.046 287 K CA 1.720 58.052 56.287 0.075 0.000 0.929 287 K CB -0.159 32.407 32.500 0.110 0.000 0.720 287 K HN 0.419 nan 8.250 nan 0.000 0.453 288 D N 0.091 120.525 120.400 0.057 0.000 2.342 288 D HA -0.026 4.619 4.640 0.007 0.000 0.221 288 D C 1.314 177.622 176.300 0.014 0.000 1.101 288 D CA 0.145 54.209 54.000 0.106 0.000 0.837 288 D CB 0.539 41.447 40.800 0.180 0.000 0.938 288 D HN -0.063 nan 8.370 nan 0.000 0.508 289 V N 1.211 120.983 119.914 -0.238 0.000 2.594 289 V HA -0.197 3.928 4.120 0.007 0.000 0.253 289 V C 1.413 177.238 176.094 -0.447 0.000 1.069 289 V CA 1.781 63.748 62.300 -0.555 0.000 1.082 289 V CB -0.017 31.263 31.823 -0.904 0.000 0.680 289 V HN 0.059 nan 8.190 nan 0.000 0.469 290 D N -1.414 118.713 120.400 -0.454 0.000 2.269 290 D HA -0.025 4.619 4.640 0.007 0.000 0.208 290 D C 0.500 176.524 176.300 -0.459 0.000 0.963 290 D CA 0.726 54.433 54.000 -0.487 0.000 0.864 290 D CB -0.171 40.279 40.800 -0.583 0.000 0.936 290 D HN 0.563 nan 8.370 nan 0.000 0.505 291 H N 0.738 119.774 119.070 -0.056 0.000 2.700 291 H HA 0.201 4.760 4.556 0.005 0.000 0.269 291 H C 1.135 176.471 175.328 0.014 0.000 1.222 291 H CA -0.151 55.888 56.048 -0.016 0.000 1.254 291 H CB 0.773 30.534 29.762 -0.001 0.000 1.413 291 H HN -0.177 nan 8.280 nan 0.000 0.507 292 T N 2.028 116.629 114.554 0.079 0.000 2.699 292 T HA -0.227 4.127 4.350 0.007 0.000 0.268 292 T C 2.238 177.007 174.700 0.116 0.000 1.036 292 T CA 1.726 63.870 62.100 0.074 0.000 1.147 292 T CB 0.092 68.982 68.868 0.037 0.000 0.862 292 T HN 0.674 nan 8.240 nan 0.000 0.446 293 A N 1.173 124.052 122.820 0.098 0.000 1.933 293 A HA -0.109 4.215 4.320 0.007 0.000 0.218 293 A C 2.566 180.199 177.584 0.082 0.000 1.175 293 A CA 1.992 54.074 52.037 0.074 0.000 0.628 293 A CB -1.063 17.966 19.000 0.049 0.000 0.814 293 A HN 0.497 nan 8.150 nan 0.000 0.444 294 T N -1.714 112.906 114.554 0.111 0.000 2.896 294 T HA 0.039 4.393 4.350 0.007 0.000 0.263 294 T C 0.996 175.767 174.700 0.118 0.000 1.050 294 T CA 0.837 62.998 62.100 0.102 0.000 1.140 294 T CB -0.320 68.622 68.868 0.123 0.000 0.877 294 T HN 0.446 nan 8.240 nan 0.000 0.457 301 E N 1.274 121.463 120.200 -0.019 0.000 2.077 301 E HA -0.052 4.302 4.350 0.007 0.000 0.193 301 E C 2.207 178.811 176.600 0.006 0.000 0.989 301 E CA 1.680 58.076 56.400 -0.007 0.000 0.800 301 E CB 0.079 29.773 29.700 -0.011 0.000 0.746 301 E HN 0.308 nan 8.360 nan 0.000 0.452 302 I N 0.994 121.563 120.570 -0.002 0.000 2.202 302 I HA -0.270 3.905 4.170 0.007 0.000 0.242 302 I C 2.670 178.820 176.117 0.055 0.000 1.091 302 I CA 1.236 62.543 61.300 0.012 0.000 1.368 302 I CB -0.338 37.654 38.000 -0.013 0.000 1.058 302 I HN 0.156 nan 8.210 nan 0.000 0.410 303 S N 1.004 116.749 115.700 0.076 0.000 2.368 303 S HA -0.281 4.193 4.470 0.007 0.000 0.225 303 S C 2.135 176.880 174.600 0.241 0.000 1.030 303 S CA 1.279 59.598 58.200 0.198 0.000 0.999 303 S CB -0.594 62.681 63.200 0.124 0.000 0.844 303 S HN 0.359 nan 8.310 nan 0.000 0.459 304 R N 1.067 121.625 120.500 0.096 0.000 2.094 304 R HA -0.052 4.292 4.340 0.007 0.000 0.239 304 R C 2.335 178.696 176.300 0.102 0.000 1.137 304 R CA 2.027 58.173 56.100 0.077 0.000 0.943 304 R CB -0.626 29.690 30.300 0.026 0.000 0.850 304 R HN 0.547 nan 8.270 nan 0.000 0.433 305 I N 0.512 121.126 120.570 0.073 0.000 2.163 305 I HA -0.293 3.881 4.170 0.007 0.000 0.243 305 I C 2.573 178.730 176.117 0.066 0.000 1.085 305 I CA 1.505 62.838 61.300 0.055 0.000 1.347 305 I CB -0.375 37.645 38.000 0.034 0.000 1.044 305 I HN 0.368 nan 8.210 nan 0.000 0.408 306 A N -0.015 122.847 122.820 0.070 0.000 1.855 306 A HA -0.226 4.098 4.320 0.007 0.000 0.215 306 A C 2.189 179.762 177.584 -0.018 0.000 1.191 306 A CA 1.491 53.532 52.037 0.006 0.000 0.613 306 A CB -1.138 17.826 19.000 -0.060 0.000 0.829 306 A HN 0.394 nan 8.150 nan 0.000 0.442 307 Y N -0.432 119.865 120.300 -0.005 0.000 2.224 307 Y HA -0.212 4.342 4.550 0.006 0.000 0.289 307 Y C 2.737 178.635 175.900 -0.003 0.000 1.146 307 Y CA 1.944 60.040 58.100 -0.007 0.000 1.182 307 Y CB -0.200 38.254 38.460 -0.010 0.000 0.983 307 Y HN 0.422 nan 8.280 nan 0.000 0.524 308 Q N -0.150 119.741 119.800 0.152 0.000 2.172 308 Q HA -0.199 4.146 4.340 0.007 0.000 0.200 308 Q C 1.550 177.583 176.000 0.056 0.000 0.964 308 Q CA 1.471 57.325 55.803 0.085 0.000 0.855 308 Q CB -0.041 28.734 28.738 0.063 0.000 0.918 308 Q HN 0.499 nan 8.270 nan 0.000 0.444 309 D N -0.257 120.175 120.400 0.053 0.000 2.178 309 D HA -0.177 4.468 4.640 0.007 0.000 0.201 309 D C 1.954 178.277 176.300 0.039 0.000 0.980 309 D CA 0.844 54.878 54.000 0.057 0.000 0.842 309 D CB 0.116 40.970 40.800 0.090 0.000 0.948 309 D HN 0.062 nan 8.370 nan 0.000 0.472 310 R N 0.382 120.887 120.500 0.007 0.000 2.073 310 R HA -0.094 4.250 4.340 0.007 0.000 0.229 310 R C 2.118 178.415 176.300 -0.005 0.000 1.120 310 R CA 1.142 57.227 56.100 -0.025 0.000 0.967 310 R CB -0.068 30.187 30.300 -0.075 0.000 0.862 310 R HN 0.057 nan 8.270 nan 0.000 0.436 311 K N 0.558 120.969 120.400 0.018 0.000 2.148 311 K HA -0.142 4.183 4.320 0.007 0.000 0.204 311 K C 2.013 178.619 176.600 0.011 0.000 1.050 311 K CA 1.309 57.606 56.287 0.017 0.000 0.942 311 K CB 0.109 32.628 32.500 0.032 0.000 0.724 311 K HN -0.013 nan 8.250 nan 0.000 0.446 312 K N 0.496 120.907 120.400 0.018 0.000 2.057 312 K HA -0.096 4.229 4.320 0.007 0.000 0.207 312 K C 1.555 178.163 176.600 0.013 0.000 1.049 312 K CA 1.854 58.150 56.287 0.016 0.000 0.931 312 K CB 0.017 32.531 32.500 0.023 0.000 0.714 312 K HN 0.269 nan 8.250 nan 0.000 0.440 313 N N 0.128 118.836 118.700 0.014 0.000 2.106 313 N HA -0.132 4.613 4.740 0.007 0.000 0.188 313 N C 1.793 177.295 175.510 -0.012 0.000 1.029 313 N CA 0.924 53.977 53.050 0.005 0.000 0.848 313 N CB -0.085 38.400 38.487 -0.003 0.000 1.007 313 N HN 0.037 nan 8.380 nan 0.000 0.423 314 L N 1.115 122.326 121.223 -0.019 0.000 2.021 314 L HA -0.135 4.209 4.340 0.007 0.000 0.215 314 L C 1.651 178.510 176.870 -0.019 0.000 1.074 314 L CA 0.957 55.782 54.840 -0.026 0.000 0.760 314 L CB -0.924 41.120 42.059 -0.025 0.000 0.889 314 L HN 0.206 nan 8.230 nan 0.000 0.433 324 P HA -0.081 nan 4.420 nan 0.000 0.217 324 P C 0.933 178.149 177.300 -0.141 0.000 1.148 324 P CA 0.975 63.997 63.100 -0.130 0.000 0.828 324 P CB 0.170 31.800 31.700 -0.116 0.000 0.783 325 N N -0.758 117.882 118.700 -0.100 0.000 2.223 325 N HA -0.094 4.650 4.740 0.007 0.000 0.185 325 N C 0.752 176.202 175.510 -0.100 0.000 1.016 325 N CA 0.600 53.596 53.050 -0.089 0.000 0.863 325 N CB -0.085 38.370 38.487 -0.053 0.000 0.983 325 N HN 0.317 nan 8.380 nan 0.000 0.429 329 S N -0.357 115.346 115.700 0.005 0.000 2.632 329 S HA 0.446 4.920 4.470 0.007 0.000 0.267 329 S C 0.746 175.395 174.600 0.082 0.000 1.276 329 S CA 0.459 58.685 58.200 0.042 0.000 0.998 329 S CB 1.470 64.703 63.200 0.055 0.000 0.953 329 S HN 0.316 nan 8.310 nan 0.000 0.547 330 D N 0.985 121.420 120.400 0.058 0.000 2.133 330 D HA -0.139 4.505 4.640 0.007 0.000 0.195 330 D C 1.693 178.029 176.300 0.060 0.000 0.997 330 D CA 1.565 55.598 54.000 0.056 0.000 0.840 330 D CB -0.243 40.579 40.800 0.038 0.000 0.947 330 D HN 0.745 nan 8.370 nan 0.000 0.452 331 K N -0.493 119.944 120.400 0.062 0.000 2.002 331 K HA -0.198 4.127 4.320 0.007 0.000 0.209 331 K C 2.309 178.941 176.600 0.053 0.000 1.048 331 K CA 0.875 57.190 56.287 0.047 0.000 0.930 331 K CB -0.361 32.165 32.500 0.043 0.000 0.714 331 K HN 0.076 nan 8.250 nan 0.000 0.438 332 Y N 1.004 121.298 120.300 -0.011 0.000 2.114 332 Y HA -0.278 4.276 4.550 0.008 0.000 0.282 332 Y C 1.869 177.761 175.900 -0.014 0.000 1.165 332 Y CA 1.925 60.016 58.100 -0.015 0.000 1.148 332 Y CB -0.106 38.342 38.460 -0.021 0.000 0.972 332 Y HN 0.071 nan 8.280 nan 0.000 0.504 333 I N -0.314 120.365 120.570 0.181 0.000 2.361 333 I HA -0.309 3.865 4.170 0.007 0.000 0.251 333 I C 2.399 178.522 176.117 0.010 0.000 1.133 333 I CA 1.568 62.929 61.300 0.102 0.000 1.413 333 I CB -0.767 37.290 38.000 0.095 0.000 1.073 333 I HN 0.102 nan 8.210 nan 0.000 0.424 334 S N -0.182 115.517 115.700 -0.001 0.000 2.380 334 S HA -0.185 4.289 4.470 0.007 0.000 0.229 334 S C 1.239 175.805 174.600 -0.058 0.000 1.043 334 S CA 1.827 60.014 58.200 -0.023 0.000 1.038 334 S CB -1.113 62.074 63.200 -0.020 0.000 0.872 334 S HN 0.711 nan 8.310 nan 0.000 0.456 337 K N 0.000 120.374 120.400 -0.044 0.000 2.780 337 K HA 0.000 4.324 4.320 0.007 0.000 0.191 337 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 337 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543