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 3gc6_1_A DATA FIRST_RESID 36 DATA SEQUENCE YSGLNRWHGA GSTADFQKII QERcDTYTQT IRPGSRSRNc QAIRQAFMSA DATA SEQUENCE FISKDPcKAT KEDYNSLINL APPTVPcGQQ VFWSKTKELA HEYAKRRRLM DATA SEQUENCE TLEDTLLGYL ADGLRWcGEP GSSDLNIWSc PDWRKDcRTN YLSVFWEVLS DATA SEQUENCE ERFAESAcNT VRVVLNGSLE NAFDSMSIFG RVQAPNLRPQ VELEAWLVHD DATA SEQUENCE TGKPPSDScS GSSIRKLKSI LDGRNVKFRc MDNLSRDQFL QR 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.829 175.900 -0.119 0.000 1.272 36 Y CA 0.000 58.045 58.100 -0.092 0.000 1.940 36 Y CB 0.000 38.401 38.460 -0.099 0.000 1.050 37 S N 1.994 117.180 115.700 -0.857 0.000 3.073 37 S HA 0.522 4.995 4.470 0.006 0.000 0.252 37 S C 0.304 174.423 174.600 -0.801 0.000 0.953 37 S CA -0.042 57.759 58.200 -0.665 0.000 1.105 37 S CB 0.250 63.241 63.200 -0.349 0.000 1.070 37 S HN 1.053 nan 8.310 nan 0.000 0.574 38 G N 1.350 109.280 108.800 -1.450 0.000 2.531 38 G HA2 0.531 4.494 3.960 0.006 0.000 0.253 38 G HA3 0.531 4.494 3.960 0.006 0.000 0.253 38 G C 0.711 175.447 174.900 -0.273 0.000 1.439 38 G CA -0.905 43.766 45.100 -0.714 0.000 1.056 38 G HN 0.290 nan 8.290 nan 0.000 0.555 39 L N -0.424 120.789 121.223 -0.018 0.000 2.275 39 L HA -0.026 4.317 4.340 0.006 0.000 0.215 39 L C 2.003 179.004 176.870 0.220 0.000 1.119 39 L CA 0.757 55.679 54.840 0.137 0.000 0.790 39 L CB -0.146 42.047 42.059 0.225 0.000 0.919 39 L HN 0.389 nan 8.230 nan 0.000 0.443 40 N N 0.527 119.378 118.700 0.251 0.000 2.276 40 N HA -0.037 4.707 4.740 0.006 0.000 0.212 40 N C 1.664 177.269 175.510 0.157 0.000 1.127 40 N CA -0.070 53.108 53.050 0.214 0.000 0.834 40 N CB 0.151 38.676 38.487 0.063 0.000 1.014 40 N HN 0.283 nan 8.380 nan 0.000 0.491 41 R N -1.318 119.202 120.500 0.033 0.000 2.235 41 R HA 0.004 4.347 4.340 0.006 0.000 0.213 41 R C -0.100 176.011 176.300 -0.316 0.000 1.059 41 R CA 0.217 56.209 56.100 -0.180 0.000 0.997 41 R CB -0.253 29.744 30.300 -0.504 0.000 0.884 41 R HN 0.144 nan 8.270 nan 0.000 0.462 42 W N 0.343 121.667 121.300 0.040 0.000 2.183 42 W HA 0.230 4.894 4.660 0.007 0.000 0.348 42 W C 0.925 177.399 176.519 -0.074 0.000 1.257 42 W CA -0.910 56.452 57.345 0.027 0.000 1.324 42 W CB 0.479 29.993 29.460 0.090 0.000 1.144 42 W HN 0.000 nan 8.180 nan 0.000 0.622 43 H N 0.348 119.633 119.070 0.358 0.000 2.563 43 H HA 0.199 4.759 4.556 0.006 0.000 0.264 43 H C 1.100 176.528 175.328 0.166 0.000 0.957 43 H CA 0.360 56.532 56.048 0.206 0.000 1.173 43 H CB -0.006 29.853 29.762 0.162 0.000 1.420 43 H HN 0.374 nan 8.280 nan 0.000 0.551 44 G N -0.121 108.841 108.800 0.271 0.000 2.462 44 G HA2 0.542 4.505 3.960 0.006 0.000 0.319 44 G HA3 0.542 4.505 3.960 0.006 0.000 0.319 44 G C -0.308 174.672 174.900 0.133 0.000 1.171 44 G CA -0.257 44.938 45.100 0.159 0.000 0.920 44 G HN 0.394 nan 8.290 nan 0.000 0.499 45 A N -0.336 122.535 122.820 0.085 0.000 2.483 45 A HA 0.586 4.909 4.320 0.006 0.000 0.238 45 A C 1.181 178.800 177.584 0.059 0.000 1.070 45 A CA 0.463 52.544 52.037 0.073 0.000 0.770 45 A CB -0.104 18.923 19.000 0.045 0.000 1.008 45 A HN 1.385 nan 8.150 nan 0.000 0.497 46 G N 0.708 109.548 108.800 0.067 0.000 2.667 46 G HA2 0.409 4.372 3.960 0.006 0.000 0.250 46 G HA3 0.409 4.372 3.960 0.006 0.000 0.250 46 G C 0.347 175.234 174.900 -0.022 0.000 1.212 46 G CA 0.016 45.137 45.100 0.035 0.000 0.874 46 G HN 0.897 nan 8.290 nan 0.000 0.561 47 S N -0.515 115.156 115.700 -0.048 0.000 2.563 47 S HA 0.130 4.604 4.470 0.006 0.000 0.284 47 S C 0.875 175.457 174.600 -0.029 0.000 1.331 47 S CA -0.048 58.119 58.200 -0.055 0.000 1.047 47 S CB 0.456 63.612 63.200 -0.074 0.000 0.859 47 S HN 0.659 nan 8.310 nan 0.000 0.514 48 T N 3.477 118.058 114.554 0.045 0.000 2.908 48 T HA 0.254 4.608 4.350 0.006 0.000 0.301 48 T C 0.649 175.384 174.700 0.058 0.000 1.019 48 T CA -0.135 62.012 62.100 0.078 0.000 1.152 48 T CB 0.155 69.131 68.868 0.180 0.000 0.966 48 T HN 0.752 nan 8.240 nan 0.000 0.540 49 A N 3.527 126.347 122.820 0.000 0.000 2.498 49 A HA 0.292 4.615 4.320 0.006 0.000 0.239 49 A C 0.951 178.548 177.584 0.021 0.000 1.068 49 A CA -0.438 51.587 52.037 -0.021 0.000 0.766 49 A CB -0.121 18.849 19.000 -0.051 0.000 1.003 49 A HN 0.971 nan 8.150 nan 0.000 0.497 50 D N 0.217 120.631 120.400 0.023 0.000 2.772 50 D HA -0.224 4.420 4.640 0.006 0.000 0.233 50 D C 0.357 176.677 176.300 0.033 0.000 1.143 50 D CA 1.236 55.248 54.000 0.020 0.000 0.700 50 D CB -1.347 39.447 40.800 -0.010 0.000 1.076 50 D HN 0.692 nan 8.370 nan 0.000 0.430 51 F N 0.923 120.825 119.950 -0.080 0.000 2.087 51 F HA -0.291 4.240 4.527 0.006 0.000 0.299 51 F C 2.456 178.160 175.800 -0.160 0.000 1.100 51 F CA 2.213 60.139 58.000 -0.124 0.000 1.226 51 F CB -0.052 38.883 39.000 -0.107 0.000 0.983 51 F HN 0.083 nan 8.300 nan 0.000 0.479 52 Q N 0.082 119.867 119.800 -0.025 0.000 2.061 52 Q HA -0.286 4.058 4.340 0.006 0.000 0.204 52 Q C 2.371 178.255 176.000 -0.194 0.000 0.984 52 Q CA 2.066 57.789 55.803 -0.133 0.000 0.846 52 Q CB -0.398 28.331 28.738 -0.015 0.000 0.902 52 Q HN 0.484 nan 8.270 nan 0.000 0.421 53 K N 0.844 121.167 120.400 -0.128 0.000 2.057 53 K HA -0.148 4.176 4.320 0.006 0.000 0.207 53 K C 1.993 178.500 176.600 -0.155 0.000 1.049 53 K CA 1.023 57.244 56.287 -0.110 0.000 0.931 53 K CB -0.072 32.388 32.500 -0.067 0.000 0.714 53 K HN 0.130 nan 8.250 nan 0.000 0.440 54 I N 1.782 122.224 120.570 -0.213 0.000 2.179 54 I HA -0.277 3.896 4.170 0.006 0.000 0.242 54 I C 2.337 178.269 176.117 -0.309 0.000 1.088 54 I CA 1.273 62.431 61.300 -0.236 0.000 1.357 54 I CB -0.343 37.506 38.000 -0.251 0.000 1.051 54 I HN 0.300 nan 8.210 nan 0.000 0.409 55 I N -1.349 118.917 120.570 -0.507 0.000 2.676 55 I HA -0.193 3.980 4.170 0.006 0.000 0.259 55 I C 2.495 178.473 176.117 -0.231 0.000 1.194 55 I CA 1.107 62.127 61.300 -0.465 0.000 1.473 55 I CB -0.576 36.953 38.000 -0.785 0.000 1.096 55 I HN 0.317 nan 8.210 nan 0.000 0.443 56 Q N 2.261 121.948 119.800 -0.189 0.000 2.016 56 Q HA -0.242 4.101 4.340 0.006 0.000 0.200 56 Q C 1.938 177.909 176.000 -0.049 0.000 0.978 56 Q CA 2.246 57.994 55.803 -0.092 0.000 0.833 56 Q CB -0.169 28.521 28.738 -0.079 0.000 0.895 56 Q HN 0.706 nan 8.270 nan 0.000 0.427 57 E N 0.035 120.201 120.200 -0.057 0.000 2.077 57 E HA -0.166 4.187 4.350 0.006 0.000 0.193 57 E C 2.301 178.925 176.600 0.039 0.000 0.989 57 E CA 0.903 57.294 56.400 -0.014 0.000 0.800 57 E CB -0.055 29.630 29.700 -0.024 0.000 0.746 57 E HN 0.311 nan 8.360 nan 0.000 0.452 58 R N 0.136 120.656 120.500 0.033 0.000 2.096 58 R HA -0.111 4.233 4.340 0.006 0.000 0.235 58 R C 2.556 179.008 176.300 0.254 0.000 1.127 58 R CA 1.094 57.305 56.100 0.185 0.000 0.968 58 R CB -0.577 29.756 30.300 0.056 0.000 0.861 58 R HN 0.259 nan 8.270 nan 0.000 0.440 59 c N 1.140 119.811 118.600 0.119 0.000 2.446 59 c HA -0.108 4.466 4.570 0.006 0.000 0.277 59 c C 1.985 176.148 174.090 0.121 0.000 1.275 59 c CA 0.976 57.374 56.329 0.116 0.000 1.727 59 c CB -0.719 41.820 42.510 0.048 0.000 2.010 59 c HN 0.453 nan 8.230 nan 0.000 0.486 60 D N -0.014 120.434 120.400 0.079 0.000 2.097 60 D HA -0.094 4.550 4.640 0.006 0.000 0.195 60 D C 2.317 178.655 176.300 0.063 0.000 0.989 60 D CA 1.863 55.898 54.000 0.058 0.000 0.827 60 D CB -0.769 40.051 40.800 0.033 0.000 0.966 60 D HN 0.476 nan 8.370 nan 0.000 0.456 61 T N 0.080 114.688 114.554 0.090 0.000 2.684 61 T HA -0.212 4.141 4.350 0.006 0.000 0.267 61 T C 1.819 176.522 174.700 0.004 0.000 1.036 61 T CA 1.115 63.257 62.100 0.071 0.000 1.148 61 T CB -0.540 68.417 68.868 0.148 0.000 0.863 61 T HN 0.218 nan 8.240 nan 0.000 0.436 62 Y N 2.110 122.343 120.300 -0.113 0.000 2.114 62 Y HA -0.218 4.334 4.550 0.003 0.000 0.284 62 Y C 2.852 178.664 175.900 -0.147 0.000 1.143 62 Y CA 1.993 59.926 58.100 -0.278 0.000 1.135 62 Y CB -0.569 37.710 38.460 -0.302 0.000 0.980 62 Y HN 0.329 nan 8.280 nan 0.000 0.499 63 T N -2.283 112.346 114.554 0.126 0.000 2.951 63 T HA -0.114 4.240 4.350 0.006 0.000 0.268 63 T C 1.453 176.135 174.700 -0.030 0.000 1.073 63 T CA 1.564 63.710 62.100 0.076 0.000 1.134 63 T CB -0.174 68.762 68.868 0.112 0.000 0.884 63 T HN 0.504 nan 8.240 nan 0.000 0.479 64 Q N 0.382 120.158 119.800 -0.040 0.000 2.402 64 Q HA 0.146 4.490 4.340 0.006 0.000 0.231 64 Q C 2.235 178.190 176.000 -0.075 0.000 0.888 64 Q CA 1.165 56.941 55.803 -0.045 0.000 0.938 64 Q CB 0.728 29.456 28.738 -0.018 0.000 1.086 64 Q HN 0.764 nan 8.270 nan 0.000 0.543 65 T N -3.246 111.244 114.554 -0.108 0.000 2.980 65 T HA 0.256 4.610 4.350 0.006 0.000 0.252 65 T C 1.653 176.252 174.700 -0.169 0.000 0.962 65 T CA -0.166 61.870 62.100 -0.108 0.000 0.932 65 T CB 0.007 68.836 68.868 -0.064 0.000 1.188 65 T HN 0.010 nan 8.240 nan 0.000 0.500 66 I N 0.207 120.607 120.570 -0.283 0.000 2.364 66 I HA 0.320 4.494 4.170 0.006 0.000 0.241 66 I C 1.177 177.026 176.117 -0.446 0.000 1.082 66 I CA 0.375 61.436 61.300 -0.398 0.000 1.401 66 I CB 0.222 37.851 38.000 -0.619 0.000 1.126 66 I HN -0.021 nan 8.210 nan 0.000 0.429 67 R N 0.956 121.084 120.500 -0.620 0.000 2.983 67 R HA 0.321 4.664 4.340 0.006 0.000 0.300 67 R C -2.427 173.717 176.300 -0.260 0.000 1.367 67 R CA -2.033 53.796 56.100 -0.452 0.000 1.564 67 R CB -0.091 29.858 30.300 -0.586 0.000 1.314 67 R HN 0.154 nan 8.270 nan 0.000 0.622 68 P HA 0.298 nan 4.420 nan 0.000 0.302 68 P C 0.488 177.747 177.300 -0.069 0.000 1.307 68 P CA 0.043 63.082 63.100 -0.101 0.000 0.754 68 P CB 0.878 32.526 31.700 -0.086 0.000 1.298 69 G N -1.288 107.486 108.800 -0.043 0.000 2.284 69 G HA2 -0.255 3.708 3.960 0.006 0.000 0.261 69 G HA3 -0.255 3.708 3.960 0.006 0.000 0.261 69 G C 0.468 175.358 174.900 -0.017 0.000 0.997 69 G CA 0.656 45.739 45.100 -0.029 0.000 0.621 69 G HN 0.938 nan 8.290 nan 0.000 0.534 70 S N 0.019 115.710 115.700 -0.015 0.000 2.624 70 S HA 0.726 5.200 4.470 0.006 0.000 0.263 70 S C 0.823 175.431 174.600 0.013 0.000 1.287 70 S CA 0.764 58.967 58.200 0.004 0.000 0.990 70 S CB 1.008 64.218 63.200 0.016 0.000 0.950 70 S HN 1.841 nan 8.310 nan 0.000 0.561 71 R N 0.948 121.461 120.500 0.022 0.000 2.640 71 R HA 0.424 4.768 4.340 0.006 0.000 0.270 71 R C 0.859 177.177 176.300 0.030 0.000 1.024 71 R CA 0.196 56.310 56.100 0.023 0.000 1.085 71 R CB -1.396 28.919 30.300 0.026 0.000 0.963 71 R HN 1.290 nan 8.270 nan 0.000 0.426 72 S N 1.940 117.655 115.700 0.025 0.000 2.585 72 S HA 0.542 5.016 4.470 0.006 0.000 0.273 72 S C -0.194 174.427 174.600 0.035 0.000 1.339 72 S CA -0.584 57.633 58.200 0.028 0.000 1.028 72 S CB 0.822 64.034 63.200 0.020 0.000 0.906 72 S HN 0.707 nan 8.310 nan 0.000 0.528 73 R N 1.498 122.023 120.500 0.042 0.000 2.686 73 R HA 0.397 4.741 4.340 0.006 0.000 0.283 73 R C -1.097 175.226 176.300 0.037 0.000 0.978 73 R CA -0.730 55.396 56.100 0.043 0.000 0.897 73 R CB 1.325 31.660 30.300 0.059 0.000 1.192 73 R HN 0.800 nan 8.270 nan 0.000 0.457 74 N N 1.394 120.113 118.700 0.031 0.000 2.500 74 N HA 0.050 4.793 4.740 0.006 0.000 0.236 74 N C 0.474 176.001 175.510 0.028 0.000 1.022 74 N CA -0.240 52.825 53.050 0.026 0.000 0.935 74 N CB 0.517 39.017 38.487 0.022 0.000 1.147 74 N HN 0.470 nan 8.380 nan 0.000 0.512 75 c N 2.151 120.768 118.600 0.028 0.000 2.435 75 c HA -0.064 4.510 4.570 0.006 0.000 0.279 75 c C 2.486 176.588 174.090 0.019 0.000 1.321 75 c CA 0.488 56.834 56.329 0.027 0.000 1.752 75 c CB -0.801 41.725 42.510 0.028 0.000 1.959 75 c HN 0.777 nan 8.230 nan 0.000 0.500 76 Q N 1.085 120.893 119.800 0.014 0.000 2.050 76 Q HA -0.185 4.159 4.340 0.006 0.000 0.202 76 Q C 2.311 178.321 176.000 0.016 0.000 0.980 76 Q CA 1.999 57.807 55.803 0.009 0.000 0.840 76 Q CB -0.246 28.496 28.738 0.006 0.000 0.898 76 Q HN 0.640 nan 8.270 nan 0.000 0.424 77 A N 0.668 123.500 122.820 0.020 0.000 1.902 77 A HA -0.159 4.165 4.320 0.006 0.000 0.217 77 A C 2.004 179.612 177.584 0.040 0.000 1.181 77 A CA 1.314 53.366 52.037 0.025 0.000 0.623 77 A CB -0.654 18.359 19.000 0.023 0.000 0.818 77 A HN 0.492 nan 8.150 nan 0.000 0.443 78 I N -0.949 119.649 120.570 0.045 0.000 2.179 78 I HA -0.280 3.893 4.170 0.006 0.000 0.242 78 I C 2.710 178.895 176.117 0.113 0.000 1.088 78 I CA 1.821 63.163 61.300 0.069 0.000 1.357 78 I CB -0.289 37.747 38.000 0.059 0.000 1.051 78 I HN 0.395 nan 8.210 nan 0.000 0.409 79 R N 0.841 121.384 120.500 0.072 0.000 2.083 79 R HA -0.237 4.107 4.340 0.006 0.000 0.237 79 R C 2.303 178.652 176.300 0.082 0.000 1.137 79 R CA 1.823 57.956 56.100 0.056 0.000 0.951 79 R CB -0.189 30.102 30.300 -0.015 0.000 0.851 79 R HN 0.409 nan 8.270 nan 0.000 0.434 80 Q N -0.476 119.354 119.800 0.050 0.000 2.084 80 Q HA -0.111 4.232 4.340 0.006 0.000 0.202 80 Q C 2.159 178.191 176.000 0.053 0.000 0.978 80 Q CA 1.609 57.431 55.803 0.032 0.000 0.844 80 Q CB -0.094 28.652 28.738 0.013 0.000 0.898 80 Q HN 0.481 nan 8.270 nan 0.000 0.426 81 A N 0.359 123.225 122.820 0.077 0.000 1.930 81 A HA -0.176 4.147 4.320 0.006 0.000 0.217 81 A C 1.843 179.520 177.584 0.155 0.000 1.175 81 A CA 0.911 52.997 52.037 0.081 0.000 0.627 81 A CB -0.817 18.222 19.000 0.066 0.000 0.815 81 A HN 0.442 nan 8.150 nan 0.000 0.443 82 F N -0.021 119.966 119.950 0.062 0.000 2.075 82 F HA -0.253 4.278 4.527 0.006 0.000 0.297 82 F C 2.502 178.388 175.800 0.144 0.000 1.113 82 F CA 1.536 59.614 58.000 0.129 0.000 1.218 82 F CB -0.035 38.989 39.000 0.040 0.000 0.984 82 F HN 0.123 nan 8.300 nan 0.000 0.472 83 M N -0.628 119.138 119.600 0.276 0.000 2.117 83 M HA -0.206 4.278 4.480 0.006 0.000 0.262 83 M C 2.457 178.554 176.300 -0.339 0.000 1.065 83 M CA 1.622 56.846 55.300 -0.126 0.000 1.114 83 M CB -1.812 30.722 32.600 -0.111 0.000 1.361 83 M HN 0.176 nan 8.290 nan 0.000 0.408 84 S N 0.327 115.948 115.700 -0.132 0.000 2.447 84 S HA 0.022 4.496 4.470 0.006 0.000 0.233 84 S C 1.972 176.480 174.600 -0.154 0.000 1.006 84 S CA 1.032 59.142 58.200 -0.150 0.000 0.957 84 S CB -0.148 63.010 63.200 -0.069 0.000 0.773 84 S HN 0.458 nan 8.310 nan 0.000 0.507 85 A N 0.687 123.459 122.820 -0.080 0.000 1.933 85 A HA 0.082 4.405 4.320 0.006 0.000 0.218 85 A C 1.776 179.207 177.584 -0.255 0.000 1.175 85 A CA 1.576 53.541 52.037 -0.120 0.000 0.628 85 A CB -0.633 18.299 19.000 -0.113 0.000 0.814 85 A HN 0.933 nan 8.150 nan 0.000 0.444 86 F N -2.880 116.818 119.950 -0.420 0.000 2.778 86 F HA 0.485 5.015 4.527 0.005 0.000 0.314 86 F C 0.193 175.711 175.800 -0.469 0.000 1.073 86 F CA -1.130 56.347 58.000 -0.871 0.000 1.218 86 F CB 0.169 38.678 39.000 -0.818 0.000 1.037 86 F HN -0.171 nan 8.300 nan 0.000 0.594 87 I N 3.383 123.394 120.570 -0.932 0.000 2.683 87 I HA -0.003 4.171 4.170 0.006 0.000 0.286 87 I C 1.511 177.465 176.117 -0.272 0.000 1.175 87 I CA 1.238 62.167 61.300 -0.619 0.000 1.429 87 I CB 0.420 38.063 38.000 -0.595 0.000 1.371 87 I HN 0.693 nan 8.210 nan 0.000 0.569 88 S N 3.549 119.168 115.700 -0.135 0.000 3.228 88 S HA -0.205 4.268 4.470 0.006 0.000 0.282 88 S C 0.118 174.712 174.600 -0.010 0.000 1.286 88 S CA 1.035 59.205 58.200 -0.049 0.000 1.066 88 S CB -1.662 61.502 63.200 -0.059 0.000 1.277 88 S HN 0.755 nan 8.310 nan 0.000 0.661 89 K N 1.037 121.431 120.400 -0.011 0.000 2.139 89 K HA 0.446 4.770 4.320 0.006 0.000 0.243 89 K C -0.354 176.346 176.600 0.168 0.000 0.983 89 K CA -0.650 55.679 56.287 0.070 0.000 0.890 89 K CB 0.387 32.924 32.500 0.061 0.000 1.090 89 K HN 0.252 nan 8.250 nan 0.000 0.445 90 D N 2.857 123.373 120.400 0.195 0.000 2.451 90 D HA -0.013 4.630 4.640 0.006 0.000 0.254 90 D C -1.588 174.883 176.300 0.285 0.000 1.204 90 D CA -1.468 52.661 54.000 0.214 0.000 0.896 90 D CB 0.872 41.770 40.800 0.162 0.000 1.136 90 D HN 0.158 nan 8.370 nan 0.000 0.499 91 P HA 0.004 nan 4.420 nan 0.000 0.234 91 P C 0.681 177.963 177.300 -0.030 0.000 1.167 91 P CA 0.271 63.482 63.100 0.185 0.000 0.763 91 P CB 0.209 31.914 31.700 0.009 0.000 0.835 92 c N -0.461 118.135 118.600 -0.008 0.000 2.881 92 c HA 0.291 4.865 4.570 0.006 0.000 0.290 92 c C 1.323 175.384 174.090 -0.049 0.000 1.362 92 c CA -0.069 56.217 56.329 -0.072 0.000 1.757 92 c CB -1.017 41.491 42.510 -0.003 0.000 2.265 92 c HN 0.178 nan 8.230 nan 0.000 0.600 93 K N 1.086 121.467 120.400 -0.031 0.000 2.758 93 K HA 0.321 4.644 4.320 0.006 0.000 0.208 93 K C 0.400 176.906 176.600 -0.157 0.000 1.091 93 K CA -0.104 56.156 56.287 -0.046 0.000 1.059 93 K CB 0.773 33.294 32.500 0.035 0.000 0.801 93 K HN 0.341 nan 8.250 nan 0.000 0.470 94 A N 1.679 124.223 122.820 -0.460 0.000 2.511 94 A HA 0.178 4.502 4.320 0.006 0.000 0.242 94 A C 0.561 177.968 177.584 -0.296 0.000 1.069 94 A CA 0.297 51.838 52.037 -0.828 0.000 0.763 94 A CB 0.025 18.233 19.000 -1.319 0.000 1.001 94 A HN 0.315 nan 8.150 nan 0.000 0.498 95 T N -0.356 114.107 114.554 -0.152 0.000 2.924 95 T HA 0.470 4.823 4.350 0.006 0.000 0.291 95 T C 0.743 175.483 174.700 0.065 0.000 1.045 95 T CA -0.838 61.248 62.100 -0.023 0.000 1.015 95 T CB 1.450 70.321 68.868 0.004 0.000 1.103 95 T HN 0.587 nan 8.240 nan 0.000 0.496 96 K N 0.461 120.917 120.400 0.092 0.000 2.113 96 K HA -0.179 4.144 4.320 0.006 0.000 0.208 96 K C 1.807 178.496 176.600 0.149 0.000 1.047 96 K CA 1.898 58.273 56.287 0.146 0.000 0.928 96 K CB -0.174 32.378 32.500 0.086 0.000 0.716 96 K HN 0.632 nan 8.250 nan 0.000 0.446 97 E N 1.015 121.268 120.200 0.088 0.000 2.204 97 E HA -0.151 4.203 4.350 0.006 0.000 0.195 97 E C 1.419 178.058 176.600 0.065 0.000 0.990 97 E CA 0.993 57.435 56.400 0.070 0.000 0.821 97 E CB -0.170 29.558 29.700 0.046 0.000 0.750 97 E HN 0.223 nan 8.360 nan 0.000 0.477 98 D N -0.558 119.870 120.400 0.048 0.000 2.265 98 D HA -0.169 4.474 4.640 0.006 0.000 0.208 98 D C 0.730 176.971 176.300 -0.099 0.000 0.977 98 D CA 1.047 55.034 54.000 -0.021 0.000 0.871 98 D CB -0.037 40.771 40.800 0.013 0.000 0.925 98 D HN 0.347 nan 8.370 nan 0.000 0.485 99 Y N 0.298 120.671 120.300 0.123 0.000 2.458 99 Y HA 0.207 4.759 4.550 0.005 0.000 0.256 99 Y C 1.810 177.721 175.900 0.019 0.000 1.159 99 Y CA -0.504 57.642 58.100 0.077 0.000 1.261 99 Y CB -0.227 38.276 38.460 0.072 0.000 1.119 99 Y HN -0.036 nan 8.280 nan 0.000 0.524 100 N N -0.628 118.157 118.700 0.143 0.000 2.069 100 N HA -0.233 4.510 4.740 0.006 0.000 0.191 100 N C 2.082 177.631 175.510 0.065 0.000 1.031 100 N CA 1.636 54.737 53.050 0.085 0.000 0.852 100 N CB -0.093 38.430 38.487 0.060 0.000 1.018 100 N HN 0.220 nan 8.380 nan 0.000 0.423 101 S N 1.172 116.908 115.700 0.059 0.000 2.353 101 S HA -0.128 4.345 4.470 0.006 0.000 0.222 101 S C 1.983 176.610 174.600 0.045 0.000 1.035 101 S CA 0.873 59.099 58.200 0.044 0.000 1.025 101 S CB -0.352 62.869 63.200 0.035 0.000 0.902 101 S HN 0.243 nan 8.310 nan 0.000 0.440 102 L N 1.882 123.143 121.223 0.063 0.000 2.012 102 L HA -0.054 4.289 4.340 0.006 0.000 0.210 102 L C 1.993 178.870 176.870 0.011 0.000 1.073 102 L CA 1.791 56.654 54.840 0.038 0.000 0.748 102 L CB -0.683 41.402 42.059 0.043 0.000 0.891 102 L HN 0.331 nan 8.230 nan 0.000 0.431 103 I N 0.022 120.602 120.570 0.016 0.000 2.286 103 I HA -0.238 3.936 4.170 0.006 0.000 0.248 103 I C 2.138 178.258 176.117 0.005 0.000 1.115 103 I CA 1.043 62.334 61.300 -0.015 0.000 1.392 103 I CB -1.921 36.067 38.000 -0.021 0.000 1.065 103 I HN 0.366 nan 8.210 nan 0.000 0.418 104 N N 1.149 119.860 118.700 0.019 0.000 2.205 104 N HA -0.132 4.611 4.740 0.006 0.000 0.186 104 N C 1.931 177.453 175.510 0.021 0.000 1.015 104 N CA 1.002 54.064 53.050 0.021 0.000 0.862 104 N CB -0.371 38.131 38.487 0.024 0.000 0.986 104 N HN 0.381 nan 8.380 nan 0.000 0.429 105 L N -0.603 120.631 121.223 0.020 0.000 2.313 105 L HA 0.112 4.455 4.340 0.006 0.000 0.214 105 L C 0.427 177.309 176.870 0.021 0.000 1.119 105 L CA 0.392 55.245 54.840 0.022 0.000 0.809 105 L CB 0.035 42.108 42.059 0.025 0.000 0.933 105 L HN 0.031 nan 8.230 nan 0.000 0.449 106 A N -0.445 122.382 122.820 0.012 0.000 3.200 106 A HA 0.453 4.777 4.320 0.006 0.000 0.274 106 A C -2.708 174.878 177.584 0.004 0.000 1.220 106 A CA -0.794 51.250 52.037 0.011 0.000 0.904 106 A CB -0.028 18.970 19.000 -0.003 0.000 1.415 106 A HN -0.172 nan 8.150 nan 0.000 0.630 107 P HA 0.230 nan 4.420 nan 0.000 0.271 107 P C -2.498 174.830 177.300 0.047 0.000 1.218 107 P CA -1.059 62.056 63.100 0.024 0.000 0.780 107 P CB 0.360 32.081 31.700 0.035 0.000 0.901 108 P HA 0.050 nan 4.420 nan 0.000 0.220 108 P C -0.599 176.838 177.300 0.229 0.000 1.806 108 P CA 0.022 63.204 63.100 0.137 0.000 0.976 108 P CB -0.603 31.169 31.700 0.120 0.000 1.952 109 T N -1.672 112.972 114.554 0.149 0.000 2.829 109 T HA 0.540 4.893 4.350 0.006 0.000 0.282 109 T C -0.095 174.675 174.700 0.116 0.000 0.990 109 T CA -0.758 61.409 62.100 0.112 0.000 1.028 109 T CB 1.586 70.496 68.868 0.069 0.000 0.951 109 T HN -0.089 nan 8.240 nan 0.000 0.460 110 V N 4.249 124.208 119.914 0.075 0.000 2.628 110 V HA 0.484 4.607 4.120 0.006 0.000 0.306 110 V C -2.200 173.917 176.094 0.038 0.000 1.045 110 V CA -2.227 60.120 62.300 0.078 0.000 0.905 110 V CB 1.607 33.475 31.823 0.077 0.000 0.997 110 V HN 0.818 nan 8.190 nan 0.000 0.436 111 P HA 0.071 nan 4.420 nan 0.000 0.266 111 P C -0.350 176.966 177.300 0.026 0.000 1.193 111 P CA -0.327 62.792 63.100 0.031 0.000 0.770 111 P CB 0.144 31.861 31.700 0.028 0.000 0.836 112 c N 2.354 120.969 118.600 0.025 0.000 2.538 112 c HA 0.300 4.874 4.570 0.006 0.000 0.408 112 c C 1.924 176.036 174.090 0.036 0.000 1.421 112 c CA 1.686 58.032 56.329 0.029 0.000 1.642 112 c CB -1.385 41.141 42.510 0.027 0.000 2.553 112 c HN 1.018 nan 8.230 nan 0.000 0.604 113 G N 2.879 111.710 108.800 0.050 0.000 2.179 113 G HA2 -0.268 3.696 3.960 0.006 0.000 0.260 113 G HA3 -0.268 3.696 3.960 0.006 0.000 0.260 113 G C 0.478 175.416 174.900 0.064 0.000 0.977 113 G CA 0.648 45.786 45.100 0.063 0.000 0.641 113 G HN 0.813 nan 8.290 nan 0.000 0.533 114 Q N -0.570 119.262 119.800 0.052 0.000 2.219 114 Q HA 0.261 4.604 4.340 0.006 0.000 0.209 114 Q C 0.891 176.930 176.000 0.066 0.000 0.854 114 Q CA -0.024 55.806 55.803 0.046 0.000 0.960 114 Q CB 0.685 29.442 28.738 0.031 0.000 1.116 114 Q HN 0.649 nan 8.270 nan 0.000 0.500 115 Q N 0.973 120.817 119.800 0.072 0.000 2.243 115 Q HA 0.394 4.737 4.340 0.006 0.000 0.252 115 Q C -1.289 174.793 176.000 0.136 0.000 0.909 115 Q CA -0.336 55.489 55.803 0.038 0.000 0.922 115 Q CB 1.297 29.956 28.738 -0.132 0.000 1.215 115 Q HN -0.039 nan 8.270 nan 0.000 0.427 116 V N 5.018 125.026 119.914 0.156 0.000 2.540 116 V HA 0.490 4.614 4.120 0.006 0.000 0.302 116 V C -0.856 175.364 176.094 0.210 0.000 1.035 116 V CA -0.564 61.904 62.300 0.281 0.000 0.873 116 V CB 1.234 33.240 31.823 0.304 0.000 0.992 116 V HN 0.678 nan 8.190 nan 0.000 0.428 117 F N 4.028 124.196 119.950 0.362 0.000 2.483 117 F HA 0.809 5.340 4.527 0.006 0.000 0.329 117 F C -0.066 175.830 175.800 0.160 0.000 1.064 117 F CA -0.362 57.810 58.000 0.288 0.000 0.986 117 F CB 1.778 40.916 39.000 0.229 0.000 1.218 117 F HN 0.625 nan 8.300 nan 0.000 0.484 118 W N 0.064 121.394 121.300 0.051 0.000 3.146 118 W HA 0.660 5.323 4.660 0.005 0.000 0.319 118 W C -2.054 174.383 176.519 -0.137 0.000 1.258 118 W CA -1.264 56.016 57.345 -0.109 0.000 1.189 118 W CB 1.328 30.738 29.460 -0.082 0.000 1.412 118 W HN 0.502 nan 8.180 nan 0.000 0.567 119 S N 2.362 118.088 115.700 0.042 0.000 2.626 119 S HA 0.350 4.824 4.470 0.006 0.000 0.275 119 S C 0.028 174.720 174.600 0.154 0.000 1.175 119 S CA -0.439 57.726 58.200 -0.058 0.000 0.982 119 S CB 0.564 63.697 63.200 -0.111 0.000 1.093 119 S HN 0.512 nan 8.310 nan 0.000 0.472 120 K N 1.131 121.675 120.400 0.241 0.000 3.341 120 K HA -0.127 4.196 4.320 0.006 0.000 0.305 120 K C 0.348 177.064 176.600 0.193 0.000 1.270 120 K CA 1.684 58.086 56.287 0.193 0.000 0.897 120 K CB -3.070 29.477 32.500 0.079 0.000 1.264 120 K HN 0.982 nan 8.250 nan 0.000 0.468 121 T N -3.248 111.484 114.554 0.297 0.000 3.487 121 T HA 0.313 4.666 4.350 0.006 0.000 0.287 121 T C 1.009 175.645 174.700 -0.107 0.000 1.004 121 T CA -0.211 61.944 62.100 0.092 0.000 0.977 121 T CB 1.183 70.087 68.868 0.060 0.000 1.180 121 T HN 0.206 nan 8.240 nan 0.000 0.490 122 K N 1.634 121.898 120.400 -0.227 0.000 2.020 122 K HA -0.237 4.087 4.320 0.006 0.000 0.212 122 K C 1.777 178.198 176.600 -0.298 0.000 1.050 122 K CA 2.169 58.035 56.287 -0.702 0.000 0.929 122 K CB -0.018 32.219 32.500 -0.437 0.000 0.714 122 K HN 0.311 nan 8.250 nan 0.000 0.443 123 E N 0.565 120.671 120.200 -0.157 0.000 2.051 123 E HA -0.178 4.176 4.350 0.006 0.000 0.192 123 E C 1.813 178.385 176.600 -0.047 0.000 0.991 123 E CA 1.126 57.477 56.400 -0.081 0.000 0.799 123 E CB -0.219 29.448 29.700 -0.056 0.000 0.748 123 E HN 0.256 nan 8.360 nan 0.000 0.449 124 L N 0.397 121.589 121.223 -0.053 0.000 2.046 124 L HA -0.059 4.284 4.340 0.006 0.000 0.208 124 L C 2.043 178.923 176.870 0.017 0.000 1.077 124 L CA 2.088 56.927 54.840 -0.001 0.000 0.747 124 L CB -0.798 41.251 42.059 -0.017 0.000 0.896 124 L HN 0.113 nan 8.230 nan 0.000 0.432 125 A N -1.392 121.356 122.820 -0.119 0.000 1.933 125 A HA -0.224 4.099 4.320 0.006 0.000 0.218 125 A C 2.186 179.641 177.584 -0.215 0.000 1.175 125 A CA 1.746 53.686 52.037 -0.161 0.000 0.628 125 A CB -0.938 17.819 19.000 -0.406 0.000 0.814 125 A HN 0.704 nan 8.150 nan 0.000 0.444 126 H N -1.406 117.562 119.070 -0.171 0.000 2.436 126 H HA -0.058 4.501 4.556 0.005 0.000 0.294 126 H C 2.141 177.450 175.328 -0.030 0.000 1.048 126 H CA 1.589 57.568 56.048 -0.115 0.000 1.353 126 H CB -0.025 29.623 29.762 -0.190 0.000 1.414 126 H HN 0.622 nan 8.280 nan 0.000 0.536 127 E N 1.213 121.461 120.200 0.079 0.000 2.051 127 E HA -0.204 4.150 4.350 0.006 0.000 0.192 127 E C 2.178 178.819 176.600 0.067 0.000 0.991 127 E CA 1.078 57.513 56.400 0.059 0.000 0.799 127 E CB -0.528 29.202 29.700 0.050 0.000 0.748 127 E HN 0.418 nan 8.360 nan 0.000 0.449 128 Y N 0.444 120.726 120.300 -0.031 0.000 2.128 128 Y HA -0.188 4.366 4.550 0.006 0.000 0.284 128 Y C 2.092 177.948 175.900 -0.073 0.000 1.154 128 Y CA 2.188 60.244 58.100 -0.074 0.000 1.149 128 Y CB -0.864 37.611 38.460 0.025 0.000 0.976 128 Y HN 0.105 nan 8.280 nan 0.000 0.505 129 A N 0.521 123.285 122.820 -0.094 0.000 1.933 129 A HA -0.192 4.132 4.320 0.006 0.000 0.218 129 A C 2.243 179.742 177.584 -0.142 0.000 1.175 129 A CA 1.956 53.886 52.037 -0.179 0.000 0.628 129 A CB -0.585 18.396 19.000 -0.032 0.000 0.814 129 A HN 0.553 nan 8.150 nan 0.000 0.444 130 K N -0.841 119.520 120.400 -0.064 0.000 2.026 130 K HA -0.102 4.222 4.320 0.006 0.000 0.208 130 K C 2.250 178.794 176.600 -0.094 0.000 1.048 130 K CA 1.222 57.480 56.287 -0.048 0.000 0.929 130 K CB -0.191 32.305 32.500 -0.007 0.000 0.713 130 K HN 0.241 nan 8.250 nan 0.000 0.439 131 R N 0.630 121.059 120.500 -0.118 0.000 2.115 131 R HA -0.028 4.316 4.340 0.006 0.000 0.230 131 R C 1.800 177.991 176.300 -0.182 0.000 1.111 131 R CA 0.999 57.020 56.100 -0.132 0.000 0.976 131 R CB -0.116 30.109 30.300 -0.125 0.000 0.870 131 R HN 0.164 nan 8.270 nan 0.000 0.445 132 R N 0.582 120.913 120.500 -0.282 0.000 2.334 132 R HA 0.152 4.496 4.340 0.006 0.000 0.216 132 R C -0.063 176.108 176.300 -0.216 0.000 0.905 132 R CA -0.270 55.644 56.100 -0.311 0.000 1.064 132 R CB 0.242 30.205 30.300 -0.561 0.000 1.046 132 R HN -0.000 nan 8.270 nan 0.000 0.508 133 R N 0.628 121.030 120.500 -0.163 0.000 3.333 133 R HA -0.159 4.184 4.340 0.006 0.000 0.256 133 R C -0.260 175.985 176.300 -0.093 0.000 1.010 133 R CA 0.574 56.612 56.100 -0.104 0.000 0.680 133 R CB -2.895 27.356 30.300 -0.082 0.000 1.102 133 R HN 0.248 nan 8.270 nan 0.000 0.440 134 L N -0.403 120.750 121.223 -0.117 0.000 2.347 134 L HA 0.620 4.963 4.340 0.006 0.000 0.268 134 L C 0.841 177.718 176.870 0.012 0.000 1.019 134 L CA -1.090 53.712 54.840 -0.063 0.000 0.806 134 L CB 0.904 42.891 42.059 -0.120 0.000 1.339 134 L HN -0.002 nan 8.230 nan 0.000 0.463 135 M N 0.641 120.288 119.600 0.079 0.000 2.197 135 M HA 0.314 4.797 4.480 0.006 0.000 0.301 135 M C -0.225 176.211 176.300 0.227 0.000 0.987 135 M CA -0.569 54.822 55.300 0.153 0.000 0.921 135 M CB 2.003 34.714 32.600 0.185 0.000 1.569 135 M HN 0.690 nan 8.290 nan 0.000 0.431 136 T N -0.819 113.860 114.554 0.209 0.000 2.770 136 T HA 0.283 4.637 4.350 0.006 0.000 0.281 136 T C 0.877 175.622 174.700 0.075 0.000 0.981 136 T CA -0.808 61.428 62.100 0.226 0.000 0.955 136 T CB 0.907 69.883 68.868 0.179 0.000 1.060 136 T HN 0.616 nan 8.240 nan 0.000 0.531 137 L N 0.536 121.577 121.223 -0.303 0.000 2.079 137 L HA 0.023 4.367 4.340 0.006 0.000 0.210 137 L C 2.189 179.057 176.870 -0.005 0.000 1.081 137 L CA 1.866 56.292 54.840 -0.691 0.000 0.752 137 L CB -1.225 40.434 42.059 -0.666 0.000 0.896 137 L HN 0.757 nan 8.230 nan 0.000 0.433 138 E N -0.457 119.901 120.200 0.263 0.000 2.511 138 E HA -0.073 4.281 4.350 0.006 0.000 0.196 138 E C 1.090 177.898 176.600 0.348 0.000 1.066 138 E CA 0.593 57.204 56.400 0.352 0.000 0.871 138 E CB -0.175 29.716 29.700 0.320 0.000 0.863 138 E HN 0.534 nan 8.360 nan 0.000 0.520 139 D N -0.094 120.490 120.400 0.307 0.000 2.369 139 D HA -0.006 4.637 4.640 0.006 0.000 0.211 139 D C 0.492 176.998 176.300 0.344 0.000 1.077 139 D CA 0.323 54.532 54.000 0.348 0.000 0.842 139 D CB 0.270 41.236 40.800 0.277 0.000 0.947 139 D HN 0.203 nan 8.370 nan 0.000 0.509 140 T N -1.466 113.212 114.554 0.206 0.000 2.788 140 T HA 0.171 4.524 4.350 0.006 0.000 0.287 140 T C 1.585 176.155 174.700 -0.217 0.000 1.007 140 T CA -0.661 61.503 62.100 0.107 0.000 1.005 140 T CB 1.627 70.540 68.868 0.075 0.000 1.012 140 T HN -0.074 nan 8.240 nan 0.000 0.530 141 L N 0.613 121.544 121.223 -0.486 0.000 1.989 141 L HA -0.042 4.302 4.340 0.006 0.000 0.211 141 L C 2.571 179.242 176.870 -0.332 0.000 1.071 141 L CA 1.492 55.779 54.840 -0.921 0.000 0.749 141 L CB -0.495 41.272 42.059 -0.487 0.000 0.890 141 L HN 0.719 nan 8.230 nan 0.000 0.431 142 L N -0.797 120.352 121.223 -0.124 0.000 2.093 142 L HA -0.113 4.231 4.340 0.006 0.000 0.208 142 L C 2.622 179.575 176.870 0.139 0.000 1.085 142 L CA 1.130 55.985 54.840 0.025 0.000 0.755 142 L CB -1.213 40.848 42.059 0.003 0.000 0.904 142 L HN 0.424 nan 8.230 nan 0.000 0.435 143 G N -0.993 107.878 108.800 0.119 0.000 2.422 143 G HA2 -0.344 3.620 3.960 0.006 0.000 0.218 143 G HA3 -0.344 3.620 3.960 0.006 0.000 0.218 143 G C 1.498 176.610 174.900 0.353 0.000 1.146 143 G CA 0.669 45.956 45.100 0.312 0.000 0.769 143 G HN 0.335 nan 8.290 nan 0.000 0.547 144 Y N 0.544 120.889 120.300 0.074 0.000 2.200 144 Y HA -0.042 4.512 4.550 0.007 0.000 0.290 144 Y C 2.537 178.467 175.900 0.051 0.000 1.137 144 Y CA 0.989 59.130 58.100 0.070 0.000 1.163 144 Y CB -0.147 38.316 38.460 0.004 0.000 0.988 144 Y HN 0.084 nan 8.280 nan 0.000 0.518 145 L N 0.178 121.458 121.223 0.095 0.000 2.042 145 L HA -0.192 4.151 4.340 0.006 0.000 0.210 145 L C 2.528 179.334 176.870 -0.106 0.000 1.076 145 L CA 2.187 57.003 54.840 -0.040 0.000 0.749 145 L CB -1.475 40.585 42.059 0.002 0.000 0.893 145 L HN 0.364 nan 8.230 nan 0.000 0.432 146 A N -2.079 120.769 122.820 0.047 0.000 2.147 146 A HA -0.011 4.313 4.320 0.006 0.000 0.211 146 A C 0.785 178.648 177.584 0.465 0.000 1.160 146 A CA -0.102 52.007 52.037 0.120 0.000 0.781 146 A CB -0.441 18.485 19.000 -0.123 0.000 0.842 146 A HN 0.315 nan 8.150 nan 0.000 0.475 147 D N -0.116 120.527 120.400 0.406 0.000 2.487 147 D HA 0.330 4.973 4.640 0.006 0.000 0.243 147 D C 1.411 177.817 176.300 0.177 0.000 1.154 147 D CA 1.721 55.930 54.000 0.348 0.000 0.876 147 D CB 0.213 41.089 40.800 0.127 0.000 1.161 147 D HN 0.535 nan 8.370 nan 0.000 0.478 148 G N 2.812 111.714 108.800 0.169 0.000 2.212 148 G HA2 -0.249 3.714 3.960 0.006 0.000 0.266 148 G HA3 -0.249 3.714 3.960 0.006 0.000 0.266 148 G C 0.464 175.452 174.900 0.147 0.000 0.978 148 G CA 0.553 45.708 45.100 0.092 0.000 0.632 148 G HN 0.513 nan 8.290 nan 0.000 0.537 149 L N -0.412 120.979 121.223 0.279 0.000 2.416 149 L HA 0.779 5.123 4.340 0.006 0.000 0.262 149 L C 0.916 178.010 176.870 0.374 0.000 1.093 149 L CA -0.957 54.088 54.840 0.343 0.000 0.801 149 L CB 1.052 43.377 42.059 0.443 0.000 1.191 149 L HN 0.111 nan 8.230 nan 0.000 0.459 150 R N 0.698 121.366 120.500 0.281 0.000 2.750 150 R HA 0.638 4.981 4.340 0.006 0.000 0.281 150 R C -1.769 174.570 176.300 0.064 0.000 0.972 150 R CA -0.665 55.463 56.100 0.046 0.000 0.912 150 R CB 2.206 32.483 30.300 -0.039 0.000 1.187 150 R HN 0.692 nan 8.270 nan 0.000 0.464 151 W N 0.478 121.552 121.300 -0.376 0.000 3.248 151 W HA 0.637 5.302 4.660 0.007 0.000 0.311 151 W C -1.398 174.802 176.519 -0.531 0.000 1.258 151 W CA -0.959 55.989 57.345 -0.662 0.000 1.191 151 W CB 0.500 29.120 29.460 -1.400 0.000 1.389 151 W HN 0.902 nan 8.180 nan 0.000 0.561 152 c N 1.098 119.582 118.600 -0.194 0.000 3.292 152 c HA 0.999 5.573 4.570 0.006 0.000 0.338 152 c C 0.269 174.521 174.090 0.270 0.000 1.323 152 c CA 0.010 56.322 56.329 -0.028 0.000 1.232 152 c CB 1.380 43.829 42.510 -0.102 0.000 1.517 152 c HN 1.567 nan 8.230 nan 0.000 0.470 153 G N -0.052 108.958 108.800 0.350 0.000 3.075 153 G HA2 0.772 4.735 3.960 0.006 0.000 0.253 153 G HA3 0.772 4.735 3.960 0.006 0.000 0.253 153 G C -1.402 173.627 174.900 0.215 0.000 1.353 153 G CA -0.342 44.911 45.100 0.255 0.000 1.051 153 G HN 1.206 nan 8.290 nan 0.000 0.553 154 E N -0.635 119.663 120.200 0.163 0.000 2.304 154 E HA 0.502 4.856 4.350 0.006 0.000 0.277 154 E C -2.880 173.789 176.600 0.115 0.000 0.898 154 E CA -1.671 54.837 56.400 0.179 0.000 0.764 154 E CB 2.557 32.365 29.700 0.180 0.000 1.216 154 E HN 0.141 nan 8.360 nan 0.000 0.419 155 P HA 0.197 nan 4.420 nan 0.000 0.268 155 P C 0.421 177.751 177.300 0.051 0.000 1.204 155 P CA 1.280 64.425 63.100 0.075 0.000 0.768 155 P CB 0.846 32.595 31.700 0.082 0.000 0.842 156 G N 1.339 110.158 108.800 0.031 0.000 2.159 156 G HA2 -0.219 3.744 3.960 0.006 0.000 0.256 156 G HA3 -0.219 3.744 3.960 0.006 0.000 0.256 156 G C 0.278 175.191 174.900 0.022 0.000 0.977 156 G CA 0.291 45.404 45.100 0.021 0.000 0.652 156 G HN 0.791 nan 8.290 nan 0.000 0.531 157 S N -1.017 114.699 115.700 0.026 0.000 2.513 157 S HA 0.709 5.183 4.470 0.006 0.000 0.299 157 S C 0.976 175.575 174.600 -0.002 0.000 1.087 157 S CA 0.601 58.817 58.200 0.027 0.000 1.012 157 S CB 1.895 65.130 63.200 0.059 0.000 1.044 157 S HN 0.420 nan 8.310 nan 0.000 0.485 158 S N 2.705 118.400 115.700 -0.009 0.000 2.605 158 S HA 0.224 4.697 4.470 0.006 0.000 0.217 158 S C -0.239 174.335 174.600 -0.043 0.000 0.958 158 S CA -0.109 58.067 58.200 -0.040 0.000 0.919 158 S CB -0.154 63.027 63.200 -0.032 0.000 0.780 158 S HN 0.685 nan 8.310 nan 0.000 0.507 159 D N 0.568 120.965 120.400 -0.006 0.000 2.340 159 D HA 0.404 5.047 4.640 0.006 0.000 0.243 159 D C -0.332 175.990 176.300 0.037 0.000 0.988 159 D CA -0.582 53.425 54.000 0.012 0.000 0.959 159 D CB 1.250 42.077 40.800 0.044 0.000 1.226 159 D HN -0.015 nan 8.370 nan 0.000 0.509 160 L N 1.627 122.882 121.223 0.054 0.000 2.467 160 L HA 0.060 4.404 4.340 0.006 0.000 0.270 160 L C 0.916 177.832 176.870 0.077 0.000 1.205 160 L CA 0.051 54.951 54.840 0.101 0.000 0.828 160 L CB -0.009 42.090 42.059 0.066 0.000 1.101 160 L HN 0.230 nan 8.230 nan 0.000 0.479 161 N N 2.935 121.702 118.700 0.112 0.000 2.415 161 N HA 0.112 4.856 4.740 0.006 0.000 0.246 161 N C 0.458 175.955 175.510 -0.022 0.000 1.078 161 N CA -0.218 52.910 53.050 0.130 0.000 0.942 161 N CB 0.529 39.170 38.487 0.256 0.000 1.140 161 N HN 0.601 nan 8.380 nan 0.000 0.501 162 I N -0.123 120.265 120.570 -0.303 0.000 3.812 162 I HA 0.259 4.432 4.170 0.006 0.000 0.320 162 I C 0.201 175.952 176.117 -0.609 0.000 1.276 162 I CA -0.349 60.653 61.300 -0.497 0.000 1.164 162 I CB -0.172 37.433 38.000 -0.659 0.000 1.009 162 I HN 0.300 nan 8.210 nan 0.000 0.431 163 W N 1.768 123.129 121.300 0.102 0.000 2.728 163 W HA 0.251 4.915 4.660 0.006 0.000 0.270 163 W C 1.116 177.707 176.519 0.120 0.000 1.150 163 W CA 0.622 58.026 57.345 0.099 0.000 1.518 163 W CB -0.071 29.449 29.460 0.101 0.000 1.069 163 W HN 0.235 nan 8.180 nan 0.000 0.590 164 S N -1.036 114.895 115.700 0.386 0.000 2.570 164 S HA 0.695 5.168 4.470 0.006 0.000 0.270 164 S C -1.175 173.647 174.600 0.371 0.000 1.149 164 S CA -1.093 57.315 58.200 0.347 0.000 0.837 164 S CB 1.688 65.117 63.200 0.382 0.000 1.124 164 S HN -0.029 nan 8.310 nan 0.000 0.465 165 c N 1.626 120.355 118.600 0.214 0.000 2.994 165 c HA 0.760 5.334 4.570 0.006 0.000 0.304 165 c C -2.733 171.238 174.090 -0.198 0.000 1.273 165 c CA -1.324 54.953 56.329 -0.087 0.000 1.537 165 c CB 1.706 44.133 42.510 -0.139 0.000 2.001 165 c HN 0.771 nan 8.230 nan 0.000 0.471 166 P HA 0.103 nan 4.420 nan 0.000 0.265 166 P C -1.013 176.220 177.300 -0.112 0.000 1.193 166 P CA 0.515 63.328 63.100 -0.478 0.000 0.765 166 P CB 0.335 31.560 31.700 -0.791 0.000 0.823 167 D N 1.804 122.245 120.400 0.069 0.000 2.210 167 D HA 0.089 4.733 4.640 0.006 0.000 0.249 167 D C 0.723 177.096 176.300 0.121 0.000 1.078 167 D CA -0.418 53.652 54.000 0.116 0.000 0.875 167 D CB 0.446 41.348 40.800 0.170 0.000 1.175 167 D HN 0.346 nan 8.370 nan 0.000 0.440 168 W N 4.482 125.753 121.300 -0.048 0.000 2.338 168 W HA -0.150 4.513 4.660 0.006 0.000 0.304 168 W C 1.992 178.489 176.519 -0.035 0.000 1.212 168 W CA 1.185 58.500 57.345 -0.050 0.000 1.264 168 W CB 0.135 29.567 29.460 -0.048 0.000 1.142 168 W HN 0.479 nan 8.180 nan 0.000 0.512 169 R N 0.090 120.725 120.500 0.225 0.000 2.090 169 R HA -0.011 4.333 4.340 0.006 0.000 0.219 169 R C 2.144 178.393 176.300 -0.085 0.000 1.100 169 R CA 1.281 57.399 56.100 0.030 0.000 0.991 169 R CB -0.195 30.241 30.300 0.226 0.000 0.893 169 R HN 0.068 nan 8.270 nan 0.000 0.443 170 K N -0.512 119.858 120.400 -0.050 0.000 2.314 170 K HA 0.024 4.347 4.320 0.006 0.000 0.198 170 K C 0.693 177.243 176.600 -0.083 0.000 1.045 170 K CA 0.824 57.017 56.287 -0.157 0.000 0.988 170 K CB 0.396 32.683 32.500 -0.356 0.000 0.783 170 K HN 0.203 nan 8.250 nan 0.000 0.484 171 D N -0.477 119.939 120.400 0.027 0.000 3.105 171 D HA 0.061 4.705 4.640 0.006 0.000 0.291 171 D C 0.618 176.933 176.300 0.025 0.000 1.218 171 D CA 0.665 54.754 54.000 0.148 0.000 1.029 171 D CB 0.594 41.585 40.800 0.318 0.000 1.207 171 D HN 0.241 nan 8.370 nan 0.000 0.437 172 c N -0.389 118.159 118.600 -0.086 0.000 3.199 172 c HA 0.498 5.072 4.570 0.006 0.000 0.392 172 c C 1.140 175.074 174.090 -0.259 0.000 1.050 172 c CA -1.020 55.211 56.329 -0.163 0.000 1.222 172 c CB 1.710 44.155 42.510 -0.108 0.000 1.595 172 c HN 0.163 nan 8.230 nan 0.000 0.560 173 R N 1.212 121.471 120.500 -0.402 0.000 2.148 173 R HA -0.004 4.340 4.340 0.006 0.000 0.223 173 R C 1.249 177.485 176.300 -0.107 0.000 1.088 173 R CA 1.672 57.494 56.100 -0.464 0.000 0.985 173 R CB -0.133 29.811 30.300 -0.593 0.000 0.880 173 R HN 0.938 nan 8.270 nan 0.000 0.451 174 T N 0.494 114.970 114.554 -0.129 0.000 3.419 174 T HA 0.105 4.459 4.350 0.006 0.000 0.228 174 T C -0.018 174.574 174.700 -0.179 0.000 0.939 174 T CA -0.743 61.288 62.100 -0.114 0.000 0.992 174 T CB -0.818 67.985 68.868 -0.109 0.000 1.186 174 T HN 0.204 nan 8.240 nan 0.000 0.612 175 N N 0.205 118.817 118.700 -0.147 0.000 2.443 175 N HA 0.166 4.910 4.740 0.006 0.000 0.293 175 N C -0.010 175.396 175.510 -0.173 0.000 1.159 175 N CA -0.926 52.006 53.050 -0.197 0.000 0.904 175 N CB 1.243 39.619 38.487 -0.185 0.000 1.214 175 N HN 0.083 nan 8.380 nan 0.000 0.513 176 Y N -0.053 120.226 120.300 -0.036 0.000 2.274 176 Y HA -0.150 4.404 4.550 0.005 0.000 0.290 176 Y C 2.252 178.167 175.900 0.025 0.000 1.145 176 Y CA 0.915 59.089 58.100 0.124 0.000 1.203 176 Y CB 0.008 38.565 38.460 0.162 0.000 0.984 176 Y HN 0.538 nan 8.280 nan 0.000 0.533 177 L N -0.865 120.167 121.223 -0.318 0.000 2.023 177 L HA -0.154 4.190 4.340 0.006 0.000 0.205 177 L C 2.271 179.140 176.870 -0.003 0.000 1.073 177 L CA 1.857 56.335 54.840 -0.603 0.000 0.745 177 L CB -1.034 40.544 42.059 -0.802 0.000 0.900 177 L HN -0.035 nan 8.230 nan 0.000 0.435 178 S N -0.838 114.898 115.700 0.060 0.000 2.356 178 S HA -0.153 4.320 4.470 0.006 0.000 0.223 178 S C 1.976 176.698 174.600 0.204 0.000 1.032 178 S CA 1.463 59.772 58.200 0.182 0.000 1.005 178 S CB -0.509 62.847 63.200 0.261 0.000 0.867 178 S HN 0.345 nan 8.310 nan 0.000 0.449 179 V N 1.506 121.523 119.914 0.171 0.000 2.407 179 V HA -0.155 3.968 4.120 0.006 0.000 0.248 179 V C 1.853 178.032 176.094 0.142 0.000 1.055 179 V CA 1.719 64.123 62.300 0.174 0.000 1.049 179 V CB -0.787 31.125 31.823 0.149 0.000 0.662 179 V HN 0.507 nan 8.190 nan 0.000 0.455 180 F N 0.086 119.993 119.950 -0.072 0.000 2.069 180 F HA -0.239 4.291 4.527 0.005 0.000 0.298 180 F C 2.012 177.575 175.800 -0.394 0.000 1.113 180 F CA 1.910 59.546 58.000 -0.607 0.000 1.214 180 F CB -0.443 38.235 39.000 -0.536 0.000 0.978 180 F HN 0.172 nan 8.300 nan 0.000 0.474 181 W N 0.985 122.288 121.300 0.004 0.000 2.402 181 W HA -0.084 4.580 4.660 0.007 0.000 0.286 181 W C 2.612 179.032 176.519 -0.166 0.000 1.221 181 W CA 1.178 58.454 57.345 -0.115 0.000 1.257 181 W CB -0.477 29.011 29.460 0.047 0.000 1.120 181 W HN 0.208 nan 8.180 nan 0.000 0.551 182 E N 0.486 120.743 120.200 0.095 0.000 2.028 182 E HA -0.233 4.121 4.350 0.006 0.000 0.191 182 E C 2.162 178.752 176.600 -0.017 0.000 0.988 182 E CA 1.737 58.169 56.400 0.053 0.000 0.799 182 E CB -0.454 29.293 29.700 0.078 0.000 0.755 182 E HN 0.149 nan 8.360 nan 0.000 0.447 183 V N 0.638 120.497 119.914 -0.091 0.000 2.453 183 V HA -0.161 3.963 4.120 0.006 0.000 0.247 183 V C 2.395 178.383 176.094 -0.177 0.000 1.048 183 V CA 1.271 63.512 62.300 -0.098 0.000 1.049 183 V CB -0.215 31.575 31.823 -0.055 0.000 0.672 183 V HN 0.331 nan 8.190 nan 0.000 0.457 184 L N 0.155 121.141 121.223 -0.395 0.000 2.046 184 L HA -0.121 4.223 4.340 0.006 0.000 0.208 184 L C 2.652 179.468 176.870 -0.090 0.000 1.077 184 L CA 2.505 57.114 54.840 -0.386 0.000 0.747 184 L CB -0.680 40.919 42.059 -0.767 0.000 0.896 184 L HN 0.361 nan 8.230 nan 0.000 0.432 185 S N -0.678 115.014 115.700 -0.014 0.000 2.368 185 S HA -0.208 4.265 4.470 0.006 0.000 0.225 185 S C 1.778 176.504 174.600 0.211 0.000 1.030 185 S CA 1.505 59.793 58.200 0.146 0.000 0.999 185 S CB -0.293 62.986 63.200 0.133 0.000 0.844 185 S HN 0.532 nan 8.310 nan 0.000 0.459 186 E N 0.621 120.886 120.200 0.108 0.000 2.058 186 E HA -0.131 4.223 4.350 0.006 0.000 0.194 186 E C 2.405 179.074 176.600 0.116 0.000 0.997 186 E CA 0.780 57.239 56.400 0.098 0.000 0.801 186 E CB -0.071 29.658 29.700 0.048 0.000 0.746 186 E HN 0.223 nan 8.360 nan 0.000 0.450 187 R N 0.150 120.707 120.500 0.095 0.000 2.092 187 R HA -0.089 4.255 4.340 0.006 0.000 0.231 187 R C 2.191 178.592 176.300 0.168 0.000 1.119 187 R CA 0.722 56.878 56.100 0.093 0.000 0.970 187 R CB -0.757 29.570 30.300 0.045 0.000 0.864 187 R HN 0.228 nan 8.270 nan 0.000 0.440 188 F N 1.593 121.569 119.950 0.042 0.000 2.134 188 F HA -0.155 4.375 4.527 0.005 0.000 0.299 188 F C 2.219 178.122 175.800 0.171 0.000 1.097 188 F CA 1.430 59.470 58.000 0.068 0.000 1.264 188 F CB -0.287 38.737 39.000 0.041 0.000 1.001 188 F HN 0.021 nan 8.300 nan 0.000 0.479 189 A N -0.080 122.927 122.820 0.312 0.000 1.897 189 A HA -0.137 4.187 4.320 0.006 0.000 0.215 189 A C 2.084 179.736 177.584 0.113 0.000 1.181 189 A CA 1.567 53.770 52.037 0.277 0.000 0.620 189 A CB -0.823 18.332 19.000 0.259 0.000 0.821 189 A HN 0.518 nan 8.150 nan 0.000 0.443 190 E N 0.360 120.614 120.200 0.089 0.000 2.204 190 E HA -0.124 4.229 4.350 0.006 0.000 0.195 190 E C 1.960 178.580 176.600 0.033 0.000 0.990 190 E CA 1.343 57.771 56.400 0.047 0.000 0.821 190 E CB -0.110 29.616 29.700 0.043 0.000 0.750 190 E HN 0.768 nan 8.360 nan 0.000 0.477 191 S N 0.027 115.744 115.700 0.029 0.000 2.556 191 S HA 0.318 4.792 4.470 0.006 0.000 0.216 191 S C 0.849 175.443 174.600 -0.010 0.000 0.970 191 S CA -0.208 58.000 58.200 0.013 0.000 0.912 191 S CB 0.359 63.573 63.200 0.023 0.000 0.790 191 S HN 0.200 nan 8.310 nan 0.000 0.504 192 A N 1.224 124.033 122.820 -0.018 0.000 2.520 192 A HA 0.460 4.783 4.320 0.006 0.000 0.235 192 A C 0.363 177.957 177.584 0.017 0.000 1.065 192 A CA -0.023 52.008 52.037 -0.011 0.000 0.764 192 A CB -0.348 18.697 19.000 0.075 0.000 1.002 192 A HN 0.940 nan 8.150 nan 0.000 0.502 193 c N 3.457 122.071 118.600 0.024 0.000 2.783 193 c HA 0.699 5.272 4.570 0.006 0.000 0.312 193 c C 0.372 174.488 174.090 0.043 0.000 1.182 193 c CA -0.221 56.126 56.329 0.029 0.000 1.432 193 c CB 0.150 42.673 42.510 0.022 0.000 1.933 193 c HN 1.187 nan 8.230 nan 0.000 0.473 194 N N 1.824 120.549 118.700 0.042 0.000 1.192 194 N HA -0.187 4.556 4.740 0.006 0.000 0.127 194 N C -0.171 175.381 175.510 0.070 0.000 0.811 194 N CA 1.752 54.831 53.050 0.049 0.000 0.897 194 N CB -1.405 37.109 38.487 0.045 0.000 1.110 194 N HN 0.888 nan 8.380 nan 0.000 0.573 195 T N 1.960 116.564 114.554 0.084 0.000 2.780 195 T HA 0.540 4.894 4.350 0.006 0.000 0.294 195 T C 0.275 175.067 174.700 0.154 0.000 0.949 195 T CA -0.434 61.734 62.100 0.115 0.000 1.074 195 T CB 0.613 69.552 68.868 0.119 0.000 0.910 195 T HN 0.479 nan 8.240 nan 0.000 0.501 196 V N 2.389 122.419 119.914 0.193 0.000 2.769 196 V HA 0.799 4.922 4.120 0.006 0.000 0.312 196 V C -0.498 175.800 176.094 0.340 0.000 1.058 196 V CA -1.320 61.153 62.300 0.288 0.000 0.952 196 V CB 1.820 33.874 31.823 0.385 0.000 1.019 196 V HN 0.771 nan 8.190 nan 0.000 0.445 197 R N 1.751 122.513 120.500 0.436 0.000 2.740 197 R HA 0.882 5.225 4.340 0.006 0.000 0.282 197 R C -1.598 175.003 176.300 0.502 0.000 0.969 197 R CA -0.728 55.663 56.100 0.485 0.000 0.918 197 R CB 2.492 33.125 30.300 0.556 0.000 1.175 197 R HN 0.693 nan 8.270 nan 0.000 0.464 198 V N 2.400 122.563 119.914 0.415 0.000 2.638 198 V HA 0.382 4.505 4.120 0.006 0.000 0.306 198 V C -0.629 175.581 176.094 0.193 0.000 1.052 198 V CA -0.909 61.547 62.300 0.260 0.000 0.885 198 V CB 2.143 34.012 31.823 0.075 0.000 0.999 198 V HN 0.449 nan 8.190 nan 0.000 0.424 199 V N 6.316 126.294 119.914 0.107 0.000 2.347 199 V HA 0.530 4.653 4.120 0.006 0.000 0.280 199 V C -0.144 175.928 176.094 -0.037 0.000 1.021 199 V CA -0.253 62.025 62.300 -0.037 0.000 0.847 199 V CB 1.207 32.984 31.823 -0.077 0.000 0.990 199 V HN 0.632 nan 8.190 nan 0.000 0.444 200 L N 3.401 124.584 121.223 -0.066 0.000 2.301 200 L HA 0.626 4.970 4.340 0.006 0.000 0.264 200 L C -0.002 176.850 176.870 -0.030 0.000 1.016 200 L CA -0.802 54.026 54.840 -0.021 0.000 0.821 200 L CB 2.009 44.083 42.059 0.025 0.000 1.346 200 L HN 0.461 nan 8.230 nan 0.000 0.429 201 N N 0.549 119.256 118.700 0.013 0.000 2.500 201 N HA 0.165 4.909 4.740 0.006 0.000 0.236 201 N C 0.634 176.164 175.510 0.034 0.000 1.022 201 N CA -0.086 52.972 53.050 0.014 0.000 0.935 201 N CB 1.745 40.251 38.487 0.032 0.000 1.147 201 N HN 0.800 nan 8.380 nan 0.000 0.512 202 G N 1.386 110.209 108.800 0.039 0.000 2.776 202 G HA2 -0.106 3.857 3.960 0.006 0.000 0.209 202 G HA3 -0.106 3.857 3.960 0.006 0.000 0.209 202 G C 0.864 175.814 174.900 0.084 0.000 1.145 202 G CA 0.197 45.341 45.100 0.074 0.000 0.791 202 G HN 0.509 nan 8.290 nan 0.000 0.530 203 S N -0.287 115.458 115.700 0.075 0.000 2.577 203 S HA 0.365 4.839 4.470 0.006 0.000 0.219 203 S C 0.601 175.224 174.600 0.038 0.000 0.962 203 S CA -0.342 57.894 58.200 0.061 0.000 0.921 203 S CB 0.088 63.330 63.200 0.071 0.000 0.789 203 S HN 0.188 nan 8.310 nan 0.000 0.497 204 L N 0.786 122.031 121.223 0.037 0.000 2.352 204 L HA 0.440 4.783 4.340 0.006 0.000 0.269 204 L C 1.541 178.429 176.870 0.029 0.000 1.034 204 L CA -0.527 54.331 54.840 0.029 0.000 0.806 204 L CB 0.908 42.985 42.059 0.029 0.000 1.244 204 L HN -0.044 nan 8.230 nan 0.000 0.447 205 E N 1.339 121.553 120.200 0.023 0.000 2.110 205 E HA -0.123 4.230 4.350 0.006 0.000 0.193 205 E C -0.215 176.405 176.600 0.033 0.000 0.988 205 E CA 1.425 57.839 56.400 0.023 0.000 0.804 205 E CB 0.139 29.849 29.700 0.017 0.000 0.745 205 E HN 0.562 nan 8.360 nan 0.000 0.458 206 N N -0.957 117.764 118.700 0.035 0.000 2.573 206 N HA 0.363 5.107 4.740 0.006 0.000 0.262 206 N C -0.342 175.207 175.510 0.066 0.000 1.029 206 N CA 0.283 53.365 53.050 0.054 0.000 0.882 206 N CB 1.895 40.407 38.487 0.041 0.000 1.204 206 N HN 0.080 nan 8.380 nan 0.000 0.519 207 A N 1.763 124.642 122.820 0.097 0.000 2.015 207 A HA -0.055 4.269 4.320 0.006 0.000 0.219 207 A C 0.351 178.042 177.584 0.178 0.000 1.163 207 A CA 0.952 53.056 52.037 0.111 0.000 0.646 207 A CB -0.211 18.854 19.000 0.108 0.000 0.806 207 A HN 0.594 nan 8.150 nan 0.000 0.448 208 F N 0.789 120.777 119.950 0.062 0.000 2.388 208 F HA 0.520 5.050 4.527 0.005 0.000 0.358 208 F C -0.858 174.977 175.800 0.058 0.000 1.122 208 F CA -1.980 56.075 58.000 0.091 0.000 1.056 208 F CB 1.071 40.123 39.000 0.088 0.000 1.155 208 F HN 0.021 nan 8.300 nan 0.000 0.461 209 D N 3.665 123.697 120.400 -0.614 0.000 2.414 209 D HA 0.213 4.856 4.640 0.006 0.000 0.232 209 D C 0.373 176.177 176.300 -0.827 0.000 1.070 209 D CA -0.203 53.490 54.000 -0.512 0.000 0.839 209 D CB 1.862 42.505 40.800 -0.261 0.000 1.079 209 D HN 0.507 nan 8.370 nan 0.000 0.521 210 S N 2.964 118.278 115.700 -0.644 0.000 2.500 210 S HA -0.077 4.397 4.470 0.006 0.000 0.239 210 S C 1.637 176.084 174.600 -0.255 0.000 0.989 210 S CA 0.849 58.789 58.200 -0.433 0.000 0.951 210 S CB -0.044 63.089 63.200 -0.112 0.000 0.759 210 S HN 0.651 nan 8.310 nan 0.000 0.523 211 M N 1.184 120.652 119.600 -0.221 0.000 2.428 211 M HA 0.125 4.608 4.480 0.006 0.000 0.239 211 M C 0.810 177.008 176.300 -0.170 0.000 1.121 211 M CA -0.101 55.119 55.300 -0.134 0.000 1.019 211 M CB -0.079 32.478 32.600 -0.073 0.000 1.485 211 M HN 0.223 nan 8.290 nan 0.000 0.484 212 S N 0.371 115.936 115.700 -0.225 0.000 2.614 212 S HA 0.219 4.693 4.470 0.006 0.000 0.265 212 S C 1.027 175.524 174.600 -0.171 0.000 1.303 212 S CA -0.729 57.349 58.200 -0.205 0.000 1.000 212 S CB 1.438 64.530 63.200 -0.179 0.000 0.935 212 S HN 0.369 nan 8.310 nan 0.000 0.551 213 I N 0.453 120.921 120.570 -0.170 0.000 2.286 213 I HA -0.084 4.089 4.170 0.006 0.000 0.248 213 I C 1.992 178.085 176.117 -0.040 0.000 1.115 213 I CA 1.399 62.628 61.300 -0.118 0.000 1.392 213 I CB -0.236 37.678 38.000 -0.144 0.000 1.065 213 I HN 0.798 nan 8.210 nan 0.000 0.418 214 F N 1.330 121.185 119.950 -0.158 0.000 2.134 214 F HA -0.066 4.464 4.527 0.005 0.000 0.299 214 F C 2.143 177.946 175.800 0.006 0.000 1.097 214 F CA 1.814 59.780 58.000 -0.056 0.000 1.264 214 F CB -0.929 38.039 39.000 -0.054 0.000 1.001 214 F HN 0.029 nan 8.300 nan 0.000 0.479 215 G N -0.344 108.312 108.800 -0.241 0.000 2.430 215 G HA2 -0.155 3.809 3.960 0.006 0.000 0.216 215 G HA3 -0.155 3.809 3.960 0.006 0.000 0.216 215 G C 1.806 176.601 174.900 -0.175 0.000 1.146 215 G CA 0.484 45.403 45.100 -0.302 0.000 0.793 215 G HN 0.379 nan 8.290 nan 0.000 0.537 216 R N -0.545 119.862 120.500 -0.155 0.000 2.128 216 R HA 0.187 4.530 4.340 0.006 0.000 0.211 216 R C 1.846 178.105 176.300 -0.069 0.000 1.067 216 R CA 0.859 56.907 56.100 -0.087 0.000 1.010 216 R CB 0.200 30.464 30.300 -0.060 0.000 0.922 216 R HN 0.242 nan 8.270 nan 0.000 0.457 217 V N -0.199 119.672 119.914 -0.072 0.000 3.090 217 V HA 0.070 4.194 4.120 0.006 0.000 0.237 217 V C 1.793 177.870 176.094 -0.028 0.000 1.209 217 V CA 0.482 62.765 62.300 -0.028 0.000 1.209 217 V CB 0.408 32.239 31.823 0.012 0.000 0.971 217 V HN 0.216 nan 8.190 nan 0.000 0.477 218 Q N 0.655 120.423 119.800 -0.052 0.000 2.036 218 Q HA 0.079 4.423 4.340 0.006 0.000 0.195 218 Q C 2.421 178.287 176.000 -0.223 0.000 0.971 218 Q CA 1.484 57.296 55.803 0.015 0.000 0.826 218 Q CB -0.359 28.553 28.738 0.290 0.000 0.896 218 Q HN 0.558 nan 8.270 nan 0.000 0.449 219 A N 1.682 124.172 122.820 -0.551 0.000 1.908 219 A HA -0.125 4.199 4.320 0.006 0.000 0.218 219 A C -0.483 176.914 177.584 -0.312 0.000 1.181 219 A CA 1.365 53.058 52.037 -0.573 0.000 0.627 219 A CB -1.513 17.005 19.000 -0.804 0.000 0.818 219 A HN 0.231 nan 8.150 nan 0.000 0.445 220 P HA -0.027 nan 4.420 nan 0.000 0.230 220 P C 0.226 177.466 177.300 -0.099 0.000 1.158 220 P CA 1.120 64.137 63.100 -0.139 0.000 0.769 220 P CB -0.161 31.481 31.700 -0.096 0.000 0.807 221 N N -1.687 116.961 118.700 -0.088 0.000 2.203 221 N HA 0.138 4.882 4.740 0.006 0.000 0.207 221 N C -0.076 175.413 175.510 -0.034 0.000 1.130 221 N CA -0.249 52.777 53.050 -0.039 0.000 0.861 221 N CB -0.008 38.480 38.487 0.001 0.000 1.005 221 N HN 0.055 nan 8.380 nan 0.000 0.507 222 L N 1.596 122.768 121.223 -0.086 0.000 2.525 222 L HA 0.045 4.388 4.340 0.006 0.000 0.278 222 L C 1.095 177.938 176.870 -0.045 0.000 1.218 222 L CA -0.030 54.761 54.840 -0.081 0.000 0.878 222 L CB 0.398 42.360 42.059 -0.162 0.000 1.127 222 L HN 0.241 nan 8.230 nan 0.000 0.492 223 R N 4.697 125.188 120.500 -0.016 0.000 2.538 223 R HA 0.074 4.417 4.340 0.006 0.000 0.282 223 R C -2.255 174.033 176.300 -0.019 0.000 1.009 223 R CA -1.179 54.916 56.100 -0.009 0.000 1.063 223 R CB 0.381 30.684 30.300 0.005 0.000 0.945 223 R HN 0.272 nan 8.270 nan 0.000 0.414 224 P HA -0.052 nan 4.420 nan 0.000 0.268 224 P C -0.698 176.595 177.300 -0.012 0.000 1.208 224 P CA 0.401 63.488 63.100 -0.022 0.000 0.777 224 P CB 0.514 32.203 31.700 -0.019 0.000 0.875 225 Q N -2.638 117.155 119.800 -0.012 0.000 2.374 225 Q HA -0.196 4.148 4.340 0.006 0.000 0.218 225 Q C 0.421 176.426 176.000 0.008 0.000 0.691 225 Q CA 0.603 56.405 55.803 -0.001 0.000 1.340 225 Q CB -2.342 26.396 28.738 0.001 0.000 1.498 225 Q HN 0.497 nan 8.270 nan 0.000 0.739 226 V N -1.433 118.486 119.914 0.008 0.000 3.503 226 V HA 0.245 4.369 4.120 0.006 0.000 0.300 226 V C 0.469 176.583 176.094 0.032 0.000 1.099 226 V CA -0.085 62.230 62.300 0.025 0.000 1.117 226 V CB 1.026 32.867 31.823 0.030 0.000 1.122 226 V HN 0.176 nan 8.190 nan 0.000 0.476 227 E N 1.128 121.361 120.200 0.054 0.000 2.199 227 E HA 0.635 4.988 4.350 0.006 0.000 0.269 227 E C -1.091 175.569 176.600 0.101 0.000 0.899 227 E CA -0.655 55.787 56.400 0.069 0.000 0.772 227 E CB 2.586 32.324 29.700 0.063 0.000 1.155 227 E HN 0.720 nan 8.360 nan 0.000 0.408 228 L N 2.068 123.369 121.223 0.129 0.000 2.362 228 L HA 0.400 4.743 4.340 0.006 0.000 0.275 228 L C -1.034 175.959 176.870 0.205 0.000 0.998 228 L CA -0.422 54.525 54.840 0.180 0.000 0.820 228 L CB 1.347 43.499 42.059 0.154 0.000 1.270 228 L HN 0.520 nan 8.230 nan 0.000 0.415 229 E N 4.214 124.520 120.200 0.177 0.000 2.151 229 E HA 0.633 4.987 4.350 0.006 0.000 0.275 229 E C -0.944 175.689 176.600 0.056 0.000 0.936 229 E CA -0.754 55.662 56.400 0.027 0.000 0.777 229 E CB 2.000 31.751 29.700 0.085 0.000 1.108 229 E HN 0.663 nan 8.360 nan 0.000 0.401 230 A N 3.332 126.075 122.820 -0.128 0.000 2.330 230 A HA 0.579 4.902 4.320 0.006 0.000 0.327 230 A C -1.588 175.781 177.584 -0.359 0.000 1.155 230 A CA -0.609 51.411 52.037 -0.028 0.000 0.803 230 A CB 0.500 19.625 19.000 0.208 0.000 1.208 230 A HN 0.638 nan 8.150 nan 0.000 0.477 231 W N 2.166 123.425 121.300 -0.069 0.000 2.475 231 W HA 0.561 5.225 4.660 0.005 0.000 0.320 231 W C -1.063 175.306 176.519 -0.250 0.000 1.022 231 W CA -0.373 56.865 57.345 -0.178 0.000 1.240 231 W CB 1.617 30.892 29.460 -0.309 0.000 1.328 231 W HN 0.357 nan 8.180 nan 0.000 0.439 232 L N 4.635 125.857 121.223 -0.001 0.000 2.255 232 L HA 0.489 4.833 4.340 0.006 0.000 0.289 232 L C -0.176 176.669 176.870 -0.042 0.000 1.046 232 L CA -0.576 54.252 54.840 -0.020 0.000 0.816 232 L CB 0.780 42.851 42.059 0.020 0.000 1.197 232 L HN 0.130 nan 8.230 nan 0.000 0.427 233 V N 3.038 122.875 119.914 -0.128 0.000 2.459 233 V HA 0.480 4.603 4.120 0.006 0.000 0.295 233 V C -0.329 175.716 176.094 -0.083 0.000 1.029 233 V CA -0.805 61.380 62.300 -0.190 0.000 0.874 233 V CB 1.476 33.054 31.823 -0.409 0.000 0.985 233 V HN 0.901 nan 8.190 nan 0.000 0.438 234 H N 0.984 120.038 119.070 -0.026 0.000 2.651 234 H HA 0.626 5.186 4.556 0.006 0.000 0.353 234 H C -0.716 174.612 175.328 -0.001 0.000 1.178 234 H CA -1.165 54.878 56.048 -0.009 0.000 1.224 234 H CB 0.889 30.653 29.762 0.003 0.000 1.702 234 H HN 0.495 nan 8.280 nan 0.000 0.550 235 D N 0.528 121.035 120.400 0.178 0.000 2.341 235 D HA 0.039 4.683 4.640 0.006 0.000 0.245 235 D C 0.069 176.482 176.300 0.188 0.000 1.106 235 D CA 0.005 54.072 54.000 0.111 0.000 0.905 235 D CB 1.279 42.126 40.800 0.078 0.000 1.202 235 D HN 0.600 nan 8.370 nan 0.000 0.426 236 T N 0.211 114.817 114.554 0.088 0.000 2.905 236 T HA 0.245 4.599 4.350 0.006 0.000 0.299 236 T C 1.305 176.072 174.700 0.112 0.000 1.024 236 T CA 1.079 63.236 62.100 0.095 0.000 1.151 236 T CB -0.004 68.891 68.868 0.045 0.000 0.987 236 T HN 0.603 nan 8.240 nan 0.000 0.535 237 G N 4.087 112.965 108.800 0.130 0.000 2.189 237 G HA2 -0.233 3.730 3.960 0.006 0.000 0.267 237 G HA3 -0.233 3.730 3.960 0.006 0.000 0.267 237 G C 0.030 174.958 174.900 0.048 0.000 0.975 237 G CA 0.536 45.681 45.100 0.075 0.000 0.644 237 G HN 0.778 nan 8.290 nan 0.000 0.537 238 K N 1.479 121.918 120.400 0.064 0.000 2.358 238 K HA 0.437 4.761 4.320 0.006 0.000 0.260 238 K C -2.472 174.053 176.600 -0.125 0.000 0.956 238 K CA -1.979 54.309 56.287 0.002 0.000 0.834 238 K CB 2.526 35.046 32.500 0.034 0.000 1.102 238 K HN 0.036 nan 8.250 nan 0.000 0.431 239 P HA 0.059 nan 4.420 nan 0.000 0.266 239 P C -2.531 174.630 177.300 -0.232 0.000 1.195 239 P CA -1.034 61.922 63.100 -0.239 0.000 0.768 239 P CB -0.316 31.311 31.700 -0.122 0.000 0.838 240 P HA 0.116 nan 4.420 nan 0.000 0.269 240 P C 0.546 177.814 177.300 -0.053 0.000 1.209 240 P CA 0.151 63.169 63.100 -0.135 0.000 0.776 240 P CB 0.315 31.965 31.700 -0.083 0.000 0.876 241 S N -0.577 115.118 115.700 -0.008 0.000 2.502 241 S HA 0.088 4.562 4.470 0.006 0.000 0.215 241 S C 0.320 174.929 174.600 0.015 0.000 1.009 241 S CA 0.456 58.657 58.200 0.002 0.000 0.908 241 S CB -0.022 63.184 63.200 0.011 0.000 0.801 241 S HN 0.564 nan 8.310 nan 0.000 0.505 242 D N 0.194 120.610 120.400 0.027 0.000 2.552 242 D HA 0.655 5.298 4.640 0.006 0.000 0.239 242 D C -0.757 175.566 176.300 0.037 0.000 1.139 242 D CA -0.259 53.763 54.000 0.036 0.000 0.914 242 D CB 2.144 42.975 40.800 0.051 0.000 1.461 242 D HN 0.174 nan 8.370 nan 0.000 0.462 243 S N -0.670 115.052 115.700 0.037 0.000 2.705 243 S HA 0.300 4.774 4.470 0.006 0.000 0.280 243 S C 0.648 175.265 174.600 0.029 0.000 1.174 243 S CA -0.545 57.672 58.200 0.028 0.000 0.823 243 S CB 0.724 63.934 63.200 0.015 0.000 1.162 243 S HN 0.517 nan 8.310 nan 0.000 0.487 244 c N 1.894 120.497 118.600 0.006 0.000 2.422 244 c HA 0.073 4.646 4.570 0.006 0.000 0.286 244 c C 2.675 176.774 174.090 0.015 0.000 1.412 244 c CA 1.114 57.442 56.329 -0.001 0.000 1.786 244 c CB -1.732 40.733 42.510 -0.075 0.000 1.835 244 c HN 0.939 nan 8.230 nan 0.000 0.533 245 S N -0.005 115.701 115.700 0.010 0.000 2.575 245 S HA 0.246 4.719 4.470 0.006 0.000 0.215 245 S C 0.894 175.508 174.600 0.022 0.000 0.966 245 S CA 0.300 58.507 58.200 0.011 0.000 0.911 245 S CB -0.100 63.101 63.200 0.001 0.000 0.780 245 S HN 0.551 nan 8.310 nan 0.000 0.514 246 G N 0.800 109.620 108.800 0.033 0.000 2.580 246 G HA2 0.420 4.383 3.960 0.006 0.000 0.278 246 G HA3 0.420 4.383 3.960 0.006 0.000 0.278 246 G C 0.634 175.562 174.900 0.046 0.000 1.212 246 G CA -0.339 44.784 45.100 0.038 0.000 0.939 246 G HN 0.241 nan 8.290 nan 0.000 0.513 247 S N -0.436 115.291 115.700 0.045 0.000 2.382 247 S HA -0.186 4.288 4.470 0.006 0.000 0.228 247 S C 2.792 177.435 174.600 0.072 0.000 1.027 247 S CA 1.752 59.981 58.200 0.047 0.000 0.991 247 S CB -0.262 62.963 63.200 0.042 0.000 0.823 247 S HN 0.818 nan 8.310 nan 0.000 0.469 248 S N 1.645 117.407 115.700 0.104 0.000 2.387 248 S HA 0.042 4.516 4.470 0.006 0.000 0.226 248 S C 1.763 176.471 174.600 0.179 0.000 1.026 248 S CA 0.523 58.836 58.200 0.189 0.000 0.972 248 S CB -0.455 62.870 63.200 0.209 0.000 0.814 248 S HN 0.335 nan 8.310 nan 0.000 0.477 249 I N 2.234 122.871 120.570 0.111 0.000 2.394 249 I HA -0.032 4.141 4.170 0.006 0.000 0.251 249 I C 2.812 178.909 176.117 -0.034 0.000 1.136 249 I CA 1.023 62.350 61.300 0.044 0.000 1.425 249 I CB -1.140 36.935 38.000 0.124 0.000 1.079 249 I HN 0.432 nan 8.210 nan 0.000 0.425 250 R N 1.483 121.986 120.500 0.004 0.000 2.091 250 R HA -0.195 4.148 4.340 0.006 0.000 0.238 250 R C 2.222 178.471 176.300 -0.086 0.000 1.136 250 R CA 1.492 57.580 56.100 -0.021 0.000 0.959 250 R CB 0.031 30.334 30.300 0.005 0.000 0.856 250 R HN 0.302 nan 8.270 nan 0.000 0.437 251 K N 0.199 120.561 120.400 -0.064 0.000 2.057 251 K HA -0.174 4.150 4.320 0.006 0.000 0.207 251 K C 2.058 178.459 176.600 -0.332 0.000 1.049 251 K CA 1.271 57.511 56.287 -0.078 0.000 0.931 251 K CB -0.240 32.339 32.500 0.132 0.000 0.714 251 K HN 0.115 nan 8.250 nan 0.000 0.440 252 L N 1.880 122.682 121.223 -0.701 0.000 2.056 252 L HA -0.171 4.173 4.340 0.006 0.000 0.207 252 L C 2.186 178.611 176.870 -0.741 0.000 1.078 252 L CA 1.858 56.040 54.840 -1.096 0.000 0.749 252 L CB -0.474 40.797 42.059 -1.313 0.000 0.901 252 L HN -0.069 nan 8.230 nan 0.000 0.433 253 K N 0.037 120.095 120.400 -0.570 0.000 2.044 253 K HA -0.191 4.132 4.320 0.006 0.000 0.210 253 K C 2.253 178.688 176.600 -0.275 0.000 1.049 253 K CA 2.058 58.098 56.287 -0.412 0.000 0.927 253 K CB -0.722 31.718 32.500 -0.100 0.000 0.713 253 K HN 0.638 nan 8.250 nan 0.000 0.443 254 S N 0.045 115.616 115.700 -0.215 0.000 2.368 254 S HA -0.145 4.328 4.470 0.006 0.000 0.225 254 S C 2.119 176.618 174.600 -0.169 0.000 1.030 254 S CA 1.395 59.507 58.200 -0.147 0.000 0.999 254 S CB -0.684 62.456 63.200 -0.100 0.000 0.844 254 S HN 0.365 nan 8.310 nan 0.000 0.459 255 I N 1.532 121.961 120.570 -0.235 0.000 2.179 255 I HA -0.149 4.024 4.170 0.006 0.000 0.242 255 I C 2.473 178.453 176.117 -0.228 0.000 1.088 255 I CA 1.290 62.457 61.300 -0.221 0.000 1.357 255 I CB -0.431 37.407 38.000 -0.270 0.000 1.051 255 I HN 0.284 nan 8.210 nan 0.000 0.409 256 L N 0.058 121.098 121.223 -0.304 0.000 2.093 256 L HA -0.218 4.126 4.340 0.006 0.000 0.208 256 L C 2.157 178.934 176.870 -0.154 0.000 1.085 256 L CA 1.118 55.804 54.840 -0.256 0.000 0.755 256 L CB -0.777 41.067 42.059 -0.358 0.000 0.904 256 L HN 0.243 nan 8.230 nan 0.000 0.435 257 D N 0.490 120.809 120.400 -0.136 0.000 2.123 257 D HA -0.159 4.484 4.640 0.006 0.000 0.196 257 D C 2.154 178.411 176.300 -0.072 0.000 0.992 257 D CA 1.593 55.545 54.000 -0.079 0.000 0.833 257 D CB -0.367 40.393 40.800 -0.066 0.000 0.954 257 D HN 0.347 nan 8.370 nan 0.000 0.455 258 G N 0.490 109.239 108.800 -0.086 0.000 2.450 258 G HA2 -0.242 3.722 3.960 0.006 0.000 0.220 258 G HA3 -0.242 3.722 3.960 0.006 0.000 0.220 258 G C 1.504 176.365 174.900 -0.066 0.000 1.130 258 G CA 0.319 45.377 45.100 -0.070 0.000 0.760 258 G HN 0.154 nan 8.290 nan 0.000 0.557 259 R N 0.066 120.517 120.500 -0.082 0.000 2.317 259 R HA 0.089 4.432 4.340 0.006 0.000 0.208 259 R C 0.733 177.001 176.300 -0.053 0.000 0.914 259 R CA -0.074 55.983 56.100 -0.071 0.000 1.060 259 R CB -0.816 29.428 30.300 -0.094 0.000 1.015 259 R HN 0.324 nan 8.270 nan 0.000 0.498 260 N N 0.607 119.279 118.700 -0.047 0.000 2.727 260 N HA -0.164 4.580 4.740 0.006 0.000 0.249 260 N C -1.392 174.103 175.510 -0.025 0.000 1.048 260 N CA 0.400 53.431 53.050 -0.031 0.000 0.714 260 N CB -0.986 37.488 38.487 -0.022 0.000 0.959 260 N HN -0.033 nan 8.380 nan 0.000 0.544 261 V N 1.200 121.093 119.914 -0.036 0.000 2.370 261 V HA 0.224 4.348 4.120 0.006 0.000 0.283 261 V C 0.805 176.907 176.094 0.013 0.000 1.023 261 V CA -0.886 61.402 62.300 -0.021 0.000 0.857 261 V CB 1.508 33.298 31.823 -0.056 0.000 0.985 261 V HN 0.287 nan 8.190 nan 0.000 0.443 262 K N 4.232 124.655 120.400 0.038 0.000 2.436 262 K HA 0.204 4.527 4.320 0.006 0.000 0.275 262 K C -1.112 175.576 176.600 0.147 0.000 0.999 262 K CA -0.020 56.307 56.287 0.067 0.000 0.980 262 K CB 0.393 32.918 32.500 0.042 0.000 0.919 262 K HN 0.449 nan 8.250 nan 0.000 0.484 263 F N 4.213 124.129 119.950 -0.057 0.000 2.518 263 F HA 0.431 4.961 4.527 0.005 0.000 0.323 263 F C -0.986 174.764 175.800 -0.084 0.000 1.129 263 F CA -1.098 56.858 58.000 -0.073 0.000 0.920 263 F CB 1.410 40.356 39.000 -0.089 0.000 1.160 263 F HN 0.585 nan 8.300 nan 0.000 0.440 264 R N 5.463 125.677 120.500 -0.476 0.000 2.534 264 R HA 0.702 5.046 4.340 0.006 0.000 0.301 264 R C -1.899 173.842 176.300 -0.932 0.000 0.961 264 R CA -0.373 55.355 56.100 -0.621 0.000 0.871 264 R CB 1.412 31.509 30.300 -0.338 0.000 1.170 264 R HN 0.836 nan 8.270 nan 0.000 0.446 265 c N 6.172 124.225 118.600 -0.912 0.000 2.408 265 c HA 0.719 5.292 4.570 0.006 0.000 0.321 265 c C -1.378 172.395 174.090 -0.529 0.000 1.245 265 c CA -0.647 55.224 56.329 -0.764 0.000 1.523 265 c CB 0.912 42.987 42.510 -0.725 0.000 2.178 265 c HN 0.873 nan 8.230 nan 0.000 0.488 266 M N 5.611 124.872 119.600 -0.564 0.000 2.456 266 M HA 0.614 5.097 4.480 0.006 0.000 0.324 266 M C -0.342 175.853 176.300 -0.174 0.000 1.124 266 M CA -0.057 54.994 55.300 -0.415 0.000 0.959 266 M CB 1.869 34.034 32.600 -0.726 0.000 1.692 266 M HN 0.860 nan 8.290 nan 0.000 0.444 267 D N -0.602 119.768 120.400 -0.050 0.000 2.895 267 D HA 0.389 5.033 4.640 0.006 0.000 0.320 267 D C -0.607 175.746 176.300 0.088 0.000 1.249 267 D CA -0.672 53.345 54.000 0.028 0.000 0.997 267 D CB 0.159 40.965 40.800 0.009 0.000 1.430 267 D HN 0.486 nan 8.370 nan 0.000 0.558 268 N N -1.289 117.489 118.700 0.129 0.000 2.725 268 N HA -0.150 4.593 4.740 0.006 0.000 0.251 268 N C -1.417 174.226 175.510 0.223 0.000 1.031 268 N CA 0.480 53.645 53.050 0.191 0.000 0.720 268 N CB -1.273 37.277 38.487 0.104 0.000 0.930 268 N HN 0.478 nan 8.380 nan 0.000 0.543 269 L N 0.283 121.609 121.223 0.171 0.000 2.385 269 L HA 0.477 4.821 4.340 0.006 0.000 0.273 269 L C 0.796 177.455 176.870 -0.353 0.000 0.990 269 L CA -0.837 54.025 54.840 0.035 0.000 0.821 269 L CB 1.871 44.010 42.059 0.134 0.000 1.279 269 L HN 0.281 nan 8.230 nan 0.000 0.412 270 S N 2.048 117.509 115.700 -0.398 0.000 2.634 270 S HA 0.328 4.802 4.470 0.006 0.000 0.261 270 S C 1.090 175.575 174.600 -0.193 0.000 1.271 270 S CA -0.578 57.300 58.200 -0.536 0.000 0.985 270 S CB 1.123 64.194 63.200 -0.215 0.000 0.968 270 S HN 0.650 nan 8.310 nan 0.000 0.568 271 R N 0.492 120.914 120.500 -0.130 0.000 2.096 271 R HA -0.125 4.218 4.340 0.006 0.000 0.240 271 R C 1.515 177.846 176.300 0.052 0.000 1.139 271 R CA 2.060 58.164 56.100 0.007 0.000 0.952 271 R CB -0.638 29.664 30.300 0.003 0.000 0.854 271 R HN 0.677 nan 8.270 nan 0.000 0.436 272 D N 0.389 120.793 120.400 0.007 0.000 2.144 272 D HA -0.128 4.515 4.640 0.006 0.000 0.200 272 D C 2.019 178.319 176.300 -0.000 0.000 0.978 272 D CA 1.107 55.108 54.000 0.002 0.000 0.833 272 D CB -0.167 40.632 40.800 -0.002 0.000 0.961 272 D HN 0.317 nan 8.370 nan 0.000 0.470 273 Q N -0.548 119.260 119.800 0.014 0.000 2.084 273 Q HA -0.143 4.200 4.340 0.006 0.000 0.202 273 Q C 2.030 178.054 176.000 0.039 0.000 0.978 273 Q CA 0.833 56.653 55.803 0.028 0.000 0.844 273 Q CB -0.212 28.555 28.738 0.048 0.000 0.898 273 Q HN 0.270 nan 8.270 nan 0.000 0.426 274 F N 1.251 121.135 119.950 -0.110 0.000 2.102 274 F HA -0.172 4.359 4.527 0.006 0.000 0.298 274 F C 1.703 177.376 175.800 -0.212 0.000 1.105 274 F CA 1.307 59.190 58.000 -0.195 0.000 1.239 274 F CB -0.298 38.571 39.000 -0.220 0.000 0.991 274 F HN -0.045 nan 8.300 nan 0.000 0.474 275 L N -0.175 120.862 121.223 -0.310 0.000 2.191 275 L HA -0.194 4.150 4.340 0.006 0.000 0.212 275 L C 2.012 178.723 176.870 -0.266 0.000 1.103 275 L CA 1.300 55.924 54.840 -0.361 0.000 0.769 275 L CB -0.624 41.355 42.059 -0.134 0.000 0.908 275 L HN 0.268 nan 8.230 nan 0.000 0.438 276 Q N -0.946 118.749 119.800 -0.175 0.000 2.280 276 Q HA 0.082 4.426 4.340 0.006 0.000 0.201 276 Q C 0.585 176.518 176.000 -0.112 0.000 0.890 276 Q CA -0.334 55.399 55.803 -0.118 0.000 0.947 276 Q CB 0.491 29.192 28.738 -0.063 0.000 1.081 276 Q HN 0.269 nan 8.270 nan 0.000 0.502 277 R N 0.000 120.399 120.500 -0.169 0.000 2.786 277 R HA 0.000 4.344 4.340 0.006 0.000 0.208 277 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 277 R CB 0.000 30.191 30.300 -0.183 0.000 0.687 277 R HN 0.000 nan 8.270 nan 0.000 0.535