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 1g68_1_A DATA FIRST_RESID 24 DATA SEQUENCE SKFQQVEQDV KAIEVSLSAR IGVSVLDTQN GEYWXDYNGN QRFPLTSTFK DATA SEQUENCE TIAcAKLLYD AEQGKVNPNS TVEIKKADLV TYSPVIEKQV GQAITLDDAc DATA SEQUENCE FATMTTSDNT AANIILSAVG GPKGVTDFLR QIGDKETRLD RIEPDLNEGK DATA SEQUENCE LGDLRDTTTP KAIASTLNKF LFGSALSEMN QKKLESWMVN NQVTGNLLRS DATA SEQUENCE VLPAGWNIAD RSGAGXGFGA RSITAVVWSX EHQAPIIVSI YLAQTQASME DATA SEQUENCE ERNDAIVKIG HSIFDVYTS 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.562 174.600 -0.063 0.000 1.055 24 S CA 0.000 58.209 58.200 0.015 0.000 1.107 24 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 25 K N 0.388 120.739 120.400 -0.082 0.000 2.063 25 K HA 0.010 4.331 4.320 0.001 0.000 0.208 25 K C 0.404 176.694 176.600 -0.517 0.000 1.048 25 K CA 1.891 58.007 56.287 -0.284 0.000 0.928 25 K CB -0.194 32.135 32.500 -0.284 0.000 0.713 25 K HN 0.432 nan 8.250 nan 0.000 0.442 26 F N 1.034 120.755 119.950 -0.382 0.000 2.660 26 F HA 0.174 4.702 4.527 0.001 0.000 0.297 26 F C 1.942 177.441 175.800 -0.501 0.000 1.132 26 F CA -0.227 57.375 58.000 -0.663 0.000 1.372 26 F CB 0.135 38.258 39.000 -1.462 0.000 1.003 26 F HN 0.164 nan 8.300 nan 0.000 0.524 27 Q N 0.490 120.196 119.800 -0.157 0.000 2.050 27 Q HA -0.285 4.056 4.340 0.001 0.000 0.202 27 Q C 2.211 178.148 176.000 -0.105 0.000 0.980 27 Q CA 1.891 57.651 55.803 -0.073 0.000 0.840 27 Q CB 0.027 28.734 28.738 -0.052 0.000 0.898 27 Q HN 0.384 nan 8.270 nan 0.000 0.424 28 Q N -0.162 119.539 119.800 -0.165 0.000 2.124 28 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 28 Q C 1.888 177.783 176.000 -0.174 0.000 0.977 28 Q CA 1.652 57.358 55.803 -0.162 0.000 0.850 28 Q CB -0.129 28.492 28.738 -0.194 0.000 0.901 28 Q HN 0.324 nan 8.270 nan 0.000 0.429 29 V N 0.554 120.326 119.914 -0.236 0.000 2.295 29 V HA -0.242 3.879 4.120 0.001 0.000 0.246 29 V C 2.266 178.284 176.094 -0.126 0.000 1.049 29 V CA 2.194 64.353 62.300 -0.234 0.000 1.024 29 V CB -0.694 30.889 31.823 -0.401 0.000 0.648 29 V HN 0.516 nan 8.190 nan 0.000 0.447 30 E N -0.109 120.050 120.200 -0.069 0.000 2.077 30 E HA -0.280 4.071 4.350 0.001 0.000 0.193 30 E C 2.296 178.861 176.600 -0.058 0.000 0.989 30 E CA 1.547 58.014 56.400 0.110 0.000 0.800 30 E CB -0.092 29.794 29.700 0.310 0.000 0.746 30 E HN 0.688 nan 8.360 nan 0.000 0.452 31 Q N 0.135 119.906 119.800 -0.049 0.000 2.084 31 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 31 Q C 1.846 177.799 176.000 -0.078 0.000 0.978 31 Q CA 1.510 57.279 55.803 -0.057 0.000 0.844 31 Q CB -0.004 28.704 28.738 -0.050 0.000 0.898 31 Q HN 0.349 nan 8.270 nan 0.000 0.426 32 D N 0.029 120.375 120.400 -0.089 0.000 2.144 32 D HA -0.107 4.534 4.640 0.001 0.000 0.200 32 D C 2.013 178.263 176.300 -0.083 0.000 0.978 32 D CA 0.875 54.826 54.000 -0.083 0.000 0.833 32 D CB -0.056 40.686 40.800 -0.096 0.000 0.961 32 D HN 0.059 nan 8.370 nan 0.000 0.470 33 V N 1.233 121.079 119.914 -0.114 0.000 2.358 33 V HA -0.218 3.903 4.120 0.001 0.000 0.246 33 V C 2.342 178.318 176.094 -0.196 0.000 1.047 33 V CA 1.473 63.679 62.300 -0.156 0.000 1.035 33 V CB -0.329 31.345 31.823 -0.249 0.000 0.658 33 V HN 0.154 nan 8.190 nan 0.000 0.452 34 K N 0.235 120.491 120.400 -0.241 0.000 2.097 34 K HA -0.128 4.193 4.320 0.001 0.000 0.206 34 K C 2.298 178.876 176.600 -0.037 0.000 1.049 34 K CA 1.448 57.657 56.287 -0.129 0.000 0.933 34 K CB -0.392 32.059 32.500 -0.081 0.000 0.717 34 K HN 0.481 nan 8.250 nan 0.000 0.442 35 A N 1.334 124.130 122.820 -0.041 0.000 1.902 35 A HA -0.138 4.183 4.320 0.001 0.000 0.217 35 A C 2.101 179.683 177.584 -0.004 0.000 1.181 35 A CA 1.260 53.287 52.037 -0.016 0.000 0.623 35 A CB -0.511 18.476 19.000 -0.023 0.000 0.818 35 A HN 0.166 nan 8.150 nan 0.000 0.443 36 I N 0.230 120.795 120.570 -0.009 0.000 2.252 36 I HA -0.273 3.897 4.170 0.001 0.000 0.245 36 I C 2.607 178.744 176.117 0.034 0.000 1.102 36 I CA 1.720 63.026 61.300 0.010 0.000 1.385 36 I CB -0.383 37.620 38.000 0.005 0.000 1.064 36 I HN 0.656 nan 8.210 nan 0.000 0.414 37 E N 0.942 121.169 120.200 0.045 0.000 2.204 37 E HA -0.168 4.183 4.350 0.001 0.000 0.195 37 E C 2.088 178.729 176.600 0.068 0.000 0.990 37 E CA 1.343 57.793 56.400 0.084 0.000 0.821 37 E CB -0.200 29.582 29.700 0.137 0.000 0.750 37 E HN 0.308 nan 8.360 nan 0.000 0.477 38 V N 1.758 121.701 119.914 0.049 0.000 2.302 38 V HA -0.240 3.881 4.120 0.001 0.000 0.243 38 V C 2.772 178.887 176.094 0.035 0.000 1.036 38 V CA 1.882 64.207 62.300 0.041 0.000 1.020 38 V CB -0.323 31.519 31.823 0.032 0.000 0.657 38 V HN 0.529 nan 8.190 nan 0.000 0.453 39 S N 0.303 116.019 115.700 0.028 0.000 2.382 39 S HA -0.086 4.385 4.470 0.001 0.000 0.228 39 S C 1.688 176.306 174.600 0.030 0.000 1.027 39 S CA 1.441 59.655 58.200 0.024 0.000 0.991 39 S CB -0.504 62.706 63.200 0.017 0.000 0.823 39 S HN 0.512 nan 8.310 nan 0.000 0.469 40 L N 1.220 122.466 121.223 0.038 0.000 2.628 40 L HA 0.282 4.623 4.340 0.001 0.000 0.229 40 L C 0.413 177.316 176.870 0.055 0.000 1.137 40 L CA -0.104 54.763 54.840 0.045 0.000 0.909 40 L CB -0.589 41.499 42.059 0.049 0.000 1.137 40 L HN 0.212 nan 8.230 nan 0.000 0.470 41 S N 0.624 116.356 115.700 0.053 0.000 3.486 41 S HA -0.206 4.265 4.470 0.001 0.000 0.371 41 S C 0.489 175.131 174.600 0.070 0.000 1.001 41 S CA 0.647 58.881 58.200 0.056 0.000 1.164 41 S CB -1.285 61.943 63.200 0.047 0.000 0.911 41 S HN 0.601 nan 8.310 nan 0.000 0.472 42 A N 0.696 123.568 122.820 0.087 0.000 2.312 42 A HA 0.836 5.156 4.320 0.001 0.000 0.310 42 A C 0.220 177.889 177.584 0.142 0.000 1.139 42 A CA -0.913 51.191 52.037 0.112 0.000 0.886 42 A CB 0.936 20.009 19.000 0.122 0.000 1.350 42 A HN 0.411 nan 8.150 nan 0.000 0.479 43 R N -0.148 120.463 120.500 0.184 0.000 2.294 43 R HA 0.625 4.966 4.340 0.001 0.000 0.319 43 R C -1.125 175.437 176.300 0.436 0.000 0.984 43 R CA -0.119 56.131 56.100 0.249 0.000 0.861 43 R CB 1.374 31.763 30.300 0.149 0.000 1.104 43 R HN 0.657 nan 8.270 nan 0.000 0.451 44 I N 0.735 121.566 120.570 0.435 0.000 2.686 44 I HA 0.630 4.801 4.170 0.001 0.000 0.295 44 I C -1.062 175.234 176.117 0.297 0.000 1.114 44 I CA -0.485 60.998 61.300 0.305 0.000 1.038 44 I CB 2.280 40.397 38.000 0.194 0.000 1.238 44 I HN 0.708 nan 8.210 nan 0.000 0.420 45 G N 6.099 114.832 108.800 -0.112 0.000 2.620 45 G HA2 0.693 4.654 3.960 0.001 0.000 0.301 45 G HA3 0.693 4.654 3.960 0.001 0.000 0.301 45 G C -1.973 172.890 174.900 -0.063 0.000 1.347 45 G CA -0.482 44.578 45.100 -0.068 0.000 0.971 45 G HN 0.501 nan 8.290 nan 0.000 0.488 46 V N 0.117 120.055 119.914 0.039 0.000 2.971 46 V HA 0.834 4.955 4.120 0.001 0.000 0.309 46 V C -0.387 175.725 176.094 0.030 0.000 1.130 46 V CA -0.853 61.503 62.300 0.092 0.000 0.964 46 V CB 2.078 34.049 31.823 0.247 0.000 1.029 46 V HN 0.936 nan 8.190 nan 0.000 0.427 47 S N 2.192 117.952 115.700 0.101 0.000 2.548 47 S HA 0.846 5.317 4.470 0.001 0.000 0.276 47 S C -1.640 173.069 174.600 0.182 0.000 1.129 47 S CA -0.390 57.857 58.200 0.079 0.000 0.931 47 S CB 1.823 65.045 63.200 0.037 0.000 1.068 47 S HN 0.580 nan 8.310 nan 0.000 0.480 48 V N 5.590 125.631 119.914 0.212 0.000 2.577 48 V HA 0.566 4.687 4.120 0.001 0.000 0.303 48 V C -0.922 175.313 176.094 0.235 0.000 1.042 48 V CA -0.596 61.859 62.300 0.258 0.000 0.872 48 V CB 1.650 33.666 31.823 0.323 0.000 0.998 48 V HN 0.840 nan 8.190 nan 0.000 0.423 49 L N 3.782 125.142 121.223 0.228 0.000 2.349 49 L HA 0.591 4.932 4.340 0.001 0.000 0.278 49 L C -0.917 176.066 176.870 0.190 0.000 0.996 49 L CA -0.492 54.476 54.840 0.213 0.000 0.825 49 L CB 2.077 44.227 42.059 0.151 0.000 1.243 49 L HN 0.547 nan 8.230 nan 0.000 0.412 50 D N 1.592 122.119 120.400 0.211 0.000 2.467 50 D HA 0.103 4.744 4.640 0.001 0.000 0.220 50 D C 1.298 177.647 176.300 0.082 0.000 1.103 50 D CA -0.313 53.777 54.000 0.150 0.000 0.886 50 D CB 1.468 42.433 40.800 0.275 0.000 1.025 50 D HN 0.663 nan 8.370 nan 0.000 0.514 51 T N 0.741 115.289 114.554 -0.011 0.000 2.881 51 T HA -0.242 4.109 4.350 0.001 0.000 0.270 51 T C 1.594 176.259 174.700 -0.059 0.000 1.068 51 T CA 1.304 63.364 62.100 -0.066 0.000 1.131 51 T CB -0.125 68.604 68.868 -0.232 0.000 0.871 51 T HN 0.451 nan 8.240 nan 0.000 0.479 52 Q N 2.511 122.279 119.800 -0.053 0.000 2.061 52 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 52 Q C 1.425 177.432 176.000 0.013 0.000 0.984 52 Q CA 2.083 57.867 55.803 -0.032 0.000 0.846 52 Q CB -0.158 28.571 28.738 -0.016 0.000 0.902 52 Q HN 0.846 nan 8.270 nan 0.000 0.421 53 N N -2.093 116.639 118.700 0.053 0.000 2.200 53 N HA 0.188 4.929 4.740 0.001 0.000 0.224 53 N C 0.485 176.044 175.510 0.082 0.000 1.179 53 N CA 0.509 53.598 53.050 0.065 0.000 0.877 53 N CB 0.913 39.449 38.487 0.081 0.000 1.072 53 N HN 0.321 nan 8.380 nan 0.000 0.519 54 G N -0.229 108.628 108.800 0.096 0.000 2.168 54 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 54 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 54 G C -0.423 174.601 174.900 0.207 0.000 0.997 54 G CA 0.312 45.497 45.100 0.142 0.000 0.708 54 G HN 0.519 nan 8.290 nan 0.000 0.520 55 E N -0.682 119.615 120.200 0.162 0.000 2.349 55 E HA 0.611 4.962 4.350 0.001 0.000 0.265 55 E C -0.040 176.671 176.600 0.186 0.000 1.064 55 E CA -0.383 56.065 56.400 0.080 0.000 0.886 55 E CB 0.621 30.403 29.700 0.135 0.000 1.036 55 E HN 0.637 nan 8.360 nan 0.000 0.413 56 Y N -0.719 119.660 120.300 0.132 0.000 2.581 56 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 56 Y C -1.309 174.621 175.900 0.050 0.000 1.108 56 Y CA -1.378 56.771 58.100 0.082 0.000 1.033 56 Y CB 0.884 39.369 38.460 0.042 0.000 1.318 56 Y HN 0.703 nan 8.280 nan 0.000 0.459 60 Y N 1.157 120.949 120.300 -0.846 0.000 2.331 60 Y HA 0.298 4.849 4.550 0.001 0.000 0.326 60 Y C -0.112 175.668 175.900 -0.200 0.000 1.020 60 Y CA -0.457 57.358 58.100 -0.474 0.000 1.136 60 Y CB 0.822 39.112 38.460 -0.284 0.000 1.157 60 Y HN 0.527 nan 8.280 nan 0.000 0.444 61 N N 2.702 121.109 118.700 -0.488 0.000 2.725 61 N HA -0.195 4.546 4.740 0.001 0.000 0.249 61 N C 1.154 176.631 175.510 -0.056 0.000 1.103 61 N CA 1.205 54.116 53.050 -0.231 0.000 0.707 61 N CB -0.988 37.457 38.487 -0.070 0.000 1.043 61 N HN 1.018 nan 8.380 nan 0.000 0.553 62 G N -0.142 108.575 108.800 -0.139 0.000 2.498 62 G HA2 -0.228 3.733 3.960 0.001 0.000 0.219 62 G HA3 -0.228 3.733 3.960 0.001 0.000 0.219 62 G C 1.278 176.143 174.900 -0.059 0.000 1.119 62 G CA 0.649 45.691 45.100 -0.096 0.000 0.766 62 G HN 0.396 nan 8.290 nan 0.000 0.552 63 N N 0.005 118.664 118.700 -0.070 0.000 2.236 63 N HA 0.072 4.813 4.740 0.001 0.000 0.196 63 N C 0.437 175.911 175.510 -0.060 0.000 1.114 63 N CA 0.087 53.096 53.050 -0.069 0.000 0.859 63 N CB 0.421 38.854 38.487 -0.090 0.000 0.982 63 N HN 0.269 nan 8.380 nan 0.000 0.493 64 Q N 0.875 120.664 119.800 -0.019 0.000 2.354 64 Q HA 0.218 4.559 4.340 0.001 0.000 0.244 64 Q C 0.387 176.282 176.000 -0.176 0.000 0.969 64 Q CA 0.148 55.879 55.803 -0.119 0.000 0.885 64 Q CB 1.516 30.168 28.738 -0.144 0.000 1.241 64 Q HN 0.063 nan 8.270 nan 0.000 0.461 65 R N 1.217 121.491 120.500 -0.377 0.000 2.349 65 R HA 0.533 4.874 4.340 0.001 0.000 0.299 65 R C -0.651 175.283 176.300 -0.610 0.000 1.027 65 R CA -0.100 55.811 56.100 -0.316 0.000 0.958 65 R CB 0.639 30.813 30.300 -0.211 0.000 1.047 65 R HN 0.352 nan 8.270 nan 0.000 0.468 66 F N 1.664 121.544 119.950 -0.116 0.000 2.613 66 F HA 0.393 4.921 4.527 0.001 0.000 0.314 66 F C -2.144 173.667 175.800 0.018 0.000 1.075 66 F CA -2.877 55.106 58.000 -0.029 0.000 0.945 66 F CB 1.644 40.650 39.000 0.010 0.000 1.310 66 F HN 0.300 nan 8.300 nan 0.000 0.467 67 P HA 0.221 nan 4.420 nan 0.000 0.271 67 P C 0.610 178.114 177.300 0.341 0.000 1.216 67 P CA 0.045 63.290 63.100 0.241 0.000 0.771 67 P CB 0.774 32.608 31.700 0.222 0.000 0.864 68 L N 1.717 123.109 121.223 0.282 0.000 2.056 68 L HA -0.135 4.205 4.340 0.001 0.000 0.207 68 L C 1.526 178.604 176.870 0.346 0.000 1.078 68 L CA 1.702 56.762 54.840 0.366 0.000 0.749 68 L CB -1.129 41.115 42.059 0.309 0.000 0.901 68 L HN 0.687 nan 8.230 nan 0.000 0.433 69 T N -4.446 110.281 114.554 0.288 0.000 9.146 69 T HA -0.421 3.930 4.350 0.001 0.000 0.631 69 T C 1.052 175.947 174.700 0.326 0.000 1.221 69 T CA 0.989 63.243 62.100 0.256 0.000 3.343 69 T CB -1.410 67.558 68.868 0.166 0.000 2.456 69 T HN 0.146 nan 8.240 nan 0.000 0.348 70 S N 1.693 117.495 115.700 0.171 0.000 2.595 70 S HA 0.043 4.513 4.470 0.001 0.000 0.235 70 S C 2.188 176.759 174.600 -0.048 0.000 0.974 70 S CA 1.506 59.727 58.200 0.036 0.000 0.942 70 S CB -0.976 62.206 63.200 -0.029 0.000 0.766 70 S HN 1.166 nan 8.310 nan 0.000 0.536 71 T N -0.031 114.573 114.554 0.083 0.000 3.072 71 T HA -0.055 4.296 4.350 0.001 0.000 0.266 71 T C 1.468 176.247 174.700 0.131 0.000 1.127 71 T CA 0.515 62.669 62.100 0.090 0.000 1.107 71 T CB -0.704 68.264 68.868 0.167 0.000 0.910 71 T HN 0.570 nan 8.240 nan 0.000 0.513 72 F N 1.731 121.759 119.950 0.131 0.000 2.325 72 F HA 0.360 4.888 4.527 0.001 0.000 0.299 72 F C 1.886 177.759 175.800 0.122 0.000 1.090 72 F CA -0.053 58.027 58.000 0.134 0.000 1.392 72 F CB -0.431 38.638 39.000 0.114 0.000 1.053 72 F HN 0.001 nan 8.300 nan 0.000 0.521 73 K N 0.551 120.354 120.400 -0.995 0.000 2.160 73 K HA -0.143 4.178 4.320 0.001 0.000 0.206 73 K C 1.923 178.379 176.600 -0.241 0.000 1.047 73 K CA 2.060 57.861 56.287 -0.810 0.000 0.930 73 K CB -0.655 31.424 32.500 -0.702 0.000 0.720 73 K HN 0.337 nan 8.250 nan 0.000 0.450 74 T N 1.483 115.994 114.554 -0.072 0.000 2.759 74 T HA -0.114 4.237 4.350 0.001 0.000 0.269 74 T C 1.848 176.638 174.700 0.151 0.000 1.042 74 T CA 1.214 63.361 62.100 0.078 0.000 1.140 74 T CB -0.202 68.771 68.868 0.174 0.000 0.864 74 T HN 0.166 nan 8.240 nan 0.000 0.455 75 I N 1.350 122.083 120.570 0.271 0.000 2.252 75 I HA -0.125 4.046 4.170 0.001 0.000 0.245 75 I C 2.961 179.223 176.117 0.240 0.000 1.102 75 I CA 1.052 62.593 61.300 0.402 0.000 1.385 75 I CB -0.536 37.758 38.000 0.490 0.000 1.064 75 I HN 0.179 nan 8.210 nan 0.000 0.414 76 A N 0.002 122.950 122.820 0.214 0.000 1.902 76 A HA -0.223 4.098 4.320 0.001 0.000 0.217 76 A C 2.412 180.015 177.584 0.030 0.000 1.181 76 A CA 1.865 53.992 52.037 0.151 0.000 0.623 76 A CB -1.207 17.929 19.000 0.225 0.000 0.818 76 A HN 0.549 nan 8.150 nan 0.000 0.443 77 c N -1.168 117.432 118.600 -0.000 0.000 2.450 77 c HA 0.191 4.762 4.570 0.001 0.000 0.279 77 c C 3.270 177.400 174.090 0.067 0.000 1.335 77 c CA 0.432 56.773 56.329 0.020 0.000 1.749 77 c CB -1.223 41.252 42.510 -0.058 0.000 1.963 77 c HN 0.699 nan 8.230 nan 0.000 0.501 78 A N 0.586 123.368 122.820 -0.064 0.000 1.933 78 A HA -0.228 4.093 4.320 0.001 0.000 0.218 78 A C 2.198 179.636 177.584 -0.243 0.000 1.175 78 A CA 1.947 53.825 52.037 -0.264 0.000 0.628 78 A CB -0.511 17.933 19.000 -0.927 0.000 0.814 78 A HN 0.670 nan 8.150 nan 0.000 0.444 79 K N -0.747 119.470 120.400 -0.306 0.000 2.148 79 K HA -0.076 4.245 4.320 0.001 0.000 0.204 79 K C 1.844 178.296 176.600 -0.246 0.000 1.050 79 K CA 1.144 57.063 56.287 -0.614 0.000 0.942 79 K CB -0.240 31.894 32.500 -0.609 0.000 0.724 79 K HN 0.347 nan 8.250 nan 0.000 0.446 80 L N 1.364 122.530 121.223 -0.095 0.000 2.017 80 L HA -0.148 4.193 4.340 0.001 0.000 0.208 80 L C 1.822 178.694 176.870 0.005 0.000 1.073 80 L CA 1.619 56.449 54.840 -0.017 0.000 0.745 80 L CB -0.318 41.769 42.059 0.046 0.000 0.894 80 L HN 0.199 nan 8.230 nan 0.000 0.432 81 L N -1.855 119.387 121.223 0.031 0.000 2.093 81 L HA -0.237 4.104 4.340 0.001 0.000 0.208 81 L C 2.518 179.397 176.870 0.016 0.000 1.085 81 L CA 1.637 56.492 54.840 0.024 0.000 0.755 81 L CB -0.856 41.210 42.059 0.012 0.000 0.904 81 L HN 0.378 nan 8.230 nan 0.000 0.435 82 Y N 1.231 121.447 120.300 -0.139 0.000 2.133 82 Y HA -0.277 4.273 4.550 0.001 0.000 0.287 82 Y C 2.324 178.158 175.900 -0.110 0.000 1.134 82 Y CA 1.803 59.831 58.100 -0.120 0.000 1.133 82 Y CB -0.032 38.296 38.460 -0.220 0.000 0.987 82 Y HN 0.167 nan 8.280 nan 0.000 0.502 83 D N 0.282 120.630 120.400 -0.087 0.000 2.144 83 D HA -0.182 4.459 4.640 0.001 0.000 0.199 83 D C 2.220 178.444 176.300 -0.126 0.000 0.984 83 D CA 1.386 55.308 54.000 -0.131 0.000 0.834 83 D CB -0.546 40.216 40.800 -0.064 0.000 0.955 83 D HN 0.511 nan 8.370 nan 0.000 0.465 84 A N 0.881 123.651 122.820 -0.083 0.000 1.902 84 A HA -0.195 4.126 4.320 0.001 0.000 0.217 84 A C 2.066 179.598 177.584 -0.088 0.000 1.181 84 A CA 1.370 53.370 52.037 -0.062 0.000 0.623 84 A CB -0.519 18.465 19.000 -0.028 0.000 0.818 84 A HN 0.181 nan 8.150 nan 0.000 0.443 85 E N -0.472 119.658 120.200 -0.118 0.000 2.118 85 E HA -0.195 4.156 4.350 0.001 0.000 0.195 85 E C 1.756 178.264 176.600 -0.154 0.000 0.992 85 E CA 1.214 57.538 56.400 -0.127 0.000 0.804 85 E CB -0.057 29.561 29.700 -0.137 0.000 0.741 85 E HN 0.552 nan 8.360 nan 0.000 0.458 86 Q N -0.990 118.678 119.800 -0.219 0.000 2.425 86 Q HA 0.070 4.411 4.340 0.001 0.000 0.204 86 Q C 1.252 177.183 176.000 -0.114 0.000 0.933 86 Q CA 0.825 56.513 55.803 -0.191 0.000 0.939 86 Q CB 0.816 29.395 28.738 -0.265 0.000 1.044 86 Q HN 0.392 nan 8.270 nan 0.000 0.513 87 G N 1.309 110.053 108.800 -0.095 0.000 2.136 87 G HA2 -0.339 3.621 3.960 0.001 0.000 0.242 87 G HA3 -0.339 3.621 3.960 0.001 0.000 0.242 87 G C 0.854 175.724 174.900 -0.051 0.000 0.989 87 G CA 0.654 45.718 45.100 -0.061 0.000 0.682 87 G HN 0.372 nan 8.290 nan 0.000 0.522 88 K N -1.141 119.223 120.400 -0.061 0.000 2.228 88 K HA 0.394 4.715 4.320 0.001 0.000 0.202 88 K C 0.886 177.469 176.600 -0.029 0.000 1.051 88 K CA 1.267 57.529 56.287 -0.041 0.000 0.960 88 K CB 0.556 33.031 32.500 -0.043 0.000 0.743 88 K HN 0.523 nan 8.250 nan 0.000 0.458 89 V N 0.512 120.407 119.914 -0.031 0.000 3.178 89 V HA 0.224 4.345 4.120 0.001 0.000 0.302 89 V C -2.040 174.044 176.094 -0.016 0.000 1.262 89 V CA -1.149 61.140 62.300 -0.018 0.000 1.030 89 V CB 2.273 34.088 31.823 -0.013 0.000 1.074 89 V HN 0.084 nan 8.190 nan 0.000 0.438 90 N N 5.570 124.266 118.700 -0.007 0.000 2.485 90 N HA 0.489 5.230 4.740 0.001 0.000 0.243 90 N C -1.567 173.948 175.510 0.009 0.000 0.987 90 N CA -2.197 50.852 53.050 -0.003 0.000 0.940 90 N CB 1.937 40.423 38.487 -0.003 0.000 1.122 90 N HN 0.488 nan 8.380 nan 0.000 0.509 91 P HA -0.076 nan 4.420 nan 0.000 0.226 91 P C 0.073 177.398 177.300 0.042 0.000 1.146 91 P CA 0.927 64.051 63.100 0.041 0.000 0.773 91 P CB 0.517 32.253 31.700 0.060 0.000 0.772 92 N N -0.214 118.501 118.700 0.025 0.000 2.280 92 N HA 0.008 4.749 4.740 0.001 0.000 0.192 92 N C 0.653 176.171 175.510 0.014 0.000 1.109 92 N CA 0.211 53.273 53.050 0.021 0.000 0.855 92 N CB 0.087 38.581 38.487 0.012 0.000 0.974 92 N HN 0.244 nan 8.380 nan 0.000 0.482 93 S N 0.666 116.373 115.700 0.012 0.000 2.579 93 S HA 0.220 4.691 4.470 0.001 0.000 0.275 93 S C 0.638 175.244 174.600 0.009 0.000 1.345 93 S CA -0.553 57.651 58.200 0.007 0.000 1.031 93 S CB 1.067 64.270 63.200 0.005 0.000 0.892 93 S HN 0.250 nan 8.310 nan 0.000 0.529 94 T N -0.887 113.670 114.554 0.006 0.000 2.929 94 T HA 0.678 5.029 4.350 0.001 0.000 0.284 94 T C -0.458 174.244 174.700 0.004 0.000 1.014 94 T CA -0.844 61.259 62.100 0.005 0.000 1.051 94 T CB 1.086 69.955 68.868 0.003 0.000 1.028 94 T HN 0.596 nan 8.240 nan 0.000 0.485 95 V N 1.640 121.556 119.914 0.003 0.000 2.588 95 V HA 0.452 4.573 4.120 0.001 0.000 0.304 95 V C -0.160 175.935 176.094 0.001 0.000 1.042 95 V CA -0.919 61.382 62.300 0.003 0.000 0.877 95 V CB 1.653 33.478 31.823 0.003 0.000 0.996 95 V HN 0.987 nan 8.190 nan 0.000 0.425 96 E N 3.377 123.578 120.200 0.001 0.000 2.376 96 E HA 0.311 4.662 4.350 0.001 0.000 0.266 96 E C -0.666 175.934 176.600 -0.001 0.000 1.009 96 E CA 0.304 56.704 56.400 -0.000 0.000 0.902 96 E CB 0.566 30.266 29.700 0.000 0.000 0.972 96 E HN 0.484 nan 8.360 nan 0.000 0.439 97 I N 4.945 125.514 120.570 -0.002 0.000 2.304 97 I HA 0.226 4.397 4.170 0.001 0.000 0.291 97 I C 0.250 176.365 176.117 -0.003 0.000 1.018 97 I CA -0.425 60.873 61.300 -0.003 0.000 1.260 97 I CB 0.848 38.844 38.000 -0.006 0.000 1.390 97 I HN 0.216 nan 8.210 nan 0.000 0.475 98 K N 5.388 125.787 120.400 -0.002 0.000 2.259 98 K HA 0.331 4.652 4.320 0.001 0.000 0.252 98 K C 0.597 177.195 176.600 -0.002 0.000 0.936 98 K CA -0.929 55.357 56.287 -0.002 0.000 0.810 98 K CB 2.517 35.016 32.500 -0.000 0.000 1.143 98 K HN 0.363 nan 8.250 nan 0.000 0.427 99 K N 1.659 122.058 120.400 -0.003 0.000 2.127 99 K HA -0.246 4.075 4.320 0.001 0.000 0.208 99 K C 1.567 178.166 176.600 -0.001 0.000 1.047 99 K CA 2.013 58.298 56.287 -0.003 0.000 0.927 99 K CB -0.114 32.385 32.500 -0.002 0.000 0.716 99 K HN 0.738 nan 8.250 nan 0.000 0.450 100 A N 0.837 123.657 122.820 0.001 0.000 2.172 100 A HA -0.111 4.210 4.320 0.001 0.000 0.216 100 A C 1.150 178.736 177.584 0.004 0.000 1.154 100 A CA 1.508 53.546 52.037 0.003 0.000 0.701 100 A CB -0.132 18.870 19.000 0.003 0.000 0.789 100 A HN 0.369 nan 8.150 nan 0.000 0.465 101 D N -0.249 120.153 120.400 0.003 0.000 2.323 101 D HA 0.086 4.727 4.640 0.001 0.000 0.209 101 D C 0.532 176.836 176.300 0.006 0.000 0.973 101 D CA 0.159 54.162 54.000 0.005 0.000 0.874 101 D CB -0.149 40.653 40.800 0.004 0.000 0.930 101 D HN 0.387 nan 8.370 nan 0.000 0.521 102 L N 1.804 123.028 121.223 0.002 0.000 2.499 102 L HA 0.074 4.415 4.340 0.001 0.000 0.273 102 L C 0.497 177.372 176.870 0.008 0.000 1.195 102 L CA -0.173 54.667 54.840 -0.001 0.000 0.882 102 L CB 0.534 42.589 42.059 -0.007 0.000 1.133 102 L HN -0.143 nan 8.230 nan 0.000 0.483 103 V N -0.457 119.465 119.914 0.013 0.000 3.113 103 V HA 0.514 4.635 4.120 0.001 0.000 0.316 103 V C 0.286 176.401 176.094 0.036 0.000 1.125 103 V CA -0.960 61.357 62.300 0.028 0.000 1.026 103 V CB 1.544 33.392 31.823 0.041 0.000 1.080 103 V HN 0.670 nan 8.190 nan 0.000 0.444 104 T N 2.105 116.692 114.554 0.055 0.000 2.923 104 T HA 0.162 4.513 4.350 0.001 0.000 0.304 104 T C -0.248 174.539 174.700 0.146 0.000 1.044 104 T CA 1.429 63.579 62.100 0.084 0.000 1.141 104 T CB -0.756 68.163 68.868 0.086 0.000 1.023 104 T HN 1.489 nan 8.240 nan 0.000 0.533 105 Y N 2.174 122.477 120.300 0.005 0.000 2.903 105 Y HA -0.264 4.287 4.550 0.001 0.000 0.119 105 Y C -0.139 175.761 175.900 -0.001 0.000 1.882 105 Y CA 0.379 58.480 58.100 0.002 0.000 1.019 105 Y CB -1.440 37.021 38.460 0.001 0.000 1.646 105 Y HN 0.662 nan 8.280 nan 0.000 0.329 106 S N 6.176 121.640 115.700 -0.392 0.000 2.407 106 S HA 0.188 4.658 4.470 0.001 0.000 0.166 106 S C -1.341 173.070 174.600 -0.315 0.000 1.445 106 S CA -0.143 57.880 58.200 -0.296 0.000 1.260 106 S CB 1.131 64.259 63.200 -0.120 0.000 1.401 106 S HN 0.549 nan 8.310 nan 0.000 0.379 107 P HA -0.122 nan 4.420 nan 0.000 0.216 107 P C 1.337 178.544 177.300 -0.155 0.000 1.150 107 P CA 1.076 63.996 63.100 -0.299 0.000 0.843 107 P CB 0.106 31.604 31.700 -0.337 0.000 0.787 108 V N 0.417 120.252 119.914 -0.133 0.000 2.302 108 V HA -0.147 3.974 4.120 0.001 0.000 0.243 108 V C 2.713 178.776 176.094 -0.052 0.000 1.036 108 V CA 1.347 63.611 62.300 -0.061 0.000 1.020 108 V CB -0.948 30.857 31.823 -0.029 0.000 0.657 108 V HN -0.048 nan 8.190 nan 0.000 0.453 109 I N 1.375 121.907 120.570 -0.064 0.000 2.394 109 I HA -0.190 3.981 4.170 0.001 0.000 0.251 109 I C 2.615 178.706 176.117 -0.044 0.000 1.136 109 I CA 1.613 62.885 61.300 -0.045 0.000 1.425 109 I CB -1.366 36.608 38.000 -0.042 0.000 1.079 109 I HN 0.629 nan 8.210 nan 0.000 0.425 110 E N 1.665 121.828 120.200 -0.062 0.000 2.333 110 E HA -0.204 4.147 4.350 0.001 0.000 0.198 110 E C 1.500 178.078 176.600 -0.036 0.000 1.007 110 E CA 1.016 57.387 56.400 -0.049 0.000 0.845 110 E CB -0.245 29.417 29.700 -0.063 0.000 0.766 110 E HN 0.463 nan 8.360 nan 0.000 0.507 111 K N 0.126 120.505 120.400 -0.035 0.000 2.374 111 K HA 0.092 4.413 4.320 0.001 0.000 0.196 111 K C 0.874 177.464 176.600 -0.017 0.000 1.023 111 K CA 0.189 56.462 56.287 -0.023 0.000 1.103 111 K CB 0.461 32.948 32.500 -0.022 0.000 0.848 111 K HN 0.172 nan 8.250 nan 0.000 0.528 112 Q N 0.963 120.753 119.800 -0.017 0.000 2.165 112 Q HA 0.156 4.496 4.340 0.001 0.000 0.245 112 Q C -0.570 175.424 176.000 -0.011 0.000 0.841 112 Q CA -0.240 55.555 55.803 -0.012 0.000 1.078 112 Q CB 1.222 29.953 28.738 -0.011 0.000 1.169 112 Q HN -0.036 nan 8.270 nan 0.000 0.475 113 V N 0.676 120.583 119.914 -0.012 0.000 2.673 113 V HA 0.092 4.213 4.120 0.001 0.000 0.303 113 V C 1.418 177.507 176.094 -0.007 0.000 1.046 113 V CA 1.647 63.941 62.300 -0.009 0.000 1.126 113 V CB 0.708 32.526 31.823 -0.009 0.000 0.934 113 V HN 0.768 nan 8.190 nan 0.000 0.487 114 G N 3.429 112.226 108.800 -0.005 0.000 2.179 114 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 114 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 114 G C 0.089 174.987 174.900 -0.004 0.000 0.977 114 G CA 0.435 45.532 45.100 -0.004 0.000 0.641 114 G HN 0.681 nan 8.290 nan 0.000 0.533 115 Q N -0.439 119.359 119.800 -0.005 0.000 2.418 115 Q HA 0.790 5.130 4.340 0.001 0.000 0.276 115 Q C -0.063 175.934 176.000 -0.003 0.000 1.081 115 Q CA -0.355 55.445 55.803 -0.004 0.000 0.864 115 Q CB 1.967 30.702 28.738 -0.005 0.000 1.384 115 Q HN 0.772 nan 8.270 nan 0.000 0.467 116 A N 1.032 123.850 122.820 -0.003 0.000 2.337 116 A HA 0.750 5.071 4.320 0.001 0.000 0.329 116 A C -1.192 176.392 177.584 -0.001 0.000 1.146 116 A CA -0.574 51.462 52.037 -0.002 0.000 0.800 116 A CB 0.733 19.733 19.000 -0.001 0.000 1.220 116 A HN 0.698 nan 8.150 nan 0.000 0.472 117 I N 1.602 122.173 120.570 0.000 0.000 2.689 117 I HA 0.531 4.702 4.170 0.001 0.000 0.299 117 I C 0.535 176.656 176.117 0.006 0.000 1.059 117 I CA -0.421 60.881 61.300 0.002 0.000 1.055 117 I CB 2.390 40.391 38.000 0.001 0.000 1.243 117 I HN 0.853 nan 8.210 nan 0.000 0.425 118 T N 4.077 118.637 114.554 0.011 0.000 2.868 118 T HA 0.280 4.631 4.350 0.001 0.000 0.292 118 T C 1.297 176.011 174.700 0.023 0.000 1.028 118 T CA -0.599 61.512 62.100 0.018 0.000 1.059 118 T CB 1.135 70.018 68.868 0.025 0.000 0.991 118 T HN 0.604 nan 8.240 nan 0.000 0.531 119 L N 0.451 121.690 121.223 0.027 0.000 2.083 119 L HA -0.030 4.311 4.340 0.001 0.000 0.209 119 L C 2.610 179.507 176.870 0.045 0.000 1.083 119 L CA 1.763 56.617 54.840 0.025 0.000 0.752 119 L CB -0.697 41.379 42.059 0.028 0.000 0.899 119 L HN 0.833 nan 8.230 nan 0.000 0.433 120 D N 0.121 120.577 120.400 0.094 0.000 2.117 120 D HA -0.220 4.420 4.640 0.001 0.000 0.197 120 D C 1.718 178.118 176.300 0.167 0.000 0.987 120 D CA 1.290 55.408 54.000 0.197 0.000 0.829 120 D CB 0.147 41.073 40.800 0.211 0.000 0.961 120 D HN 0.176 nan 8.370 nan 0.000 0.460 121 D N -0.456 120.004 120.400 0.099 0.000 2.178 121 D HA -0.054 4.587 4.640 0.001 0.000 0.202 121 D C 1.918 178.251 176.300 0.056 0.000 0.974 121 D CA 1.023 55.077 54.000 0.089 0.000 0.841 121 D CB -0.330 40.494 40.800 0.039 0.000 0.953 121 D HN 0.316 nan 8.370 nan 0.000 0.478 122 A N 0.024 122.842 122.820 -0.004 0.000 1.930 122 A HA -0.149 4.172 4.320 0.001 0.000 0.217 122 A C 2.474 179.960 177.584 -0.163 0.000 1.175 122 A CA 0.905 52.910 52.037 -0.053 0.000 0.627 122 A CB -0.809 18.166 19.000 -0.041 0.000 0.815 122 A HN 0.319 nan 8.150 nan 0.000 0.443 123 c N -2.078 116.363 118.600 -0.266 0.000 2.466 123 c HA -0.011 4.560 4.570 0.001 0.000 0.278 123 c C 2.383 175.932 174.090 -0.903 0.000 1.288 123 c CA 0.897 56.841 56.329 -0.642 0.000 1.722 123 c CB -1.503 40.433 42.510 -0.957 0.000 2.017 123 c HN 0.707 nan 8.230 nan 0.000 0.488 124 F N 2.225 121.701 119.950 -0.790 0.000 2.095 124 F HA -0.125 4.403 4.527 0.001 0.000 0.298 124 F C 2.291 177.892 175.800 -0.332 0.000 1.104 124 F CA 1.760 59.413 58.000 -0.579 0.000 1.232 124 F CB -0.520 38.439 39.000 -0.068 0.000 0.987 124 F HN 0.178 nan 8.300 nan 0.000 0.475 125 A N -0.866 121.889 122.820 -0.107 0.000 1.851 125 A HA -0.242 4.079 4.320 0.001 0.000 0.216 125 A C 2.260 179.701 177.584 -0.237 0.000 1.195 125 A CA 2.432 54.395 52.037 -0.123 0.000 0.622 125 A CB -1.631 17.352 19.000 -0.027 0.000 0.831 125 A HN 0.446 nan 8.150 nan 0.000 0.444 126 T N -1.164 113.240 114.554 -0.249 0.000 2.867 126 T HA -0.065 4.286 4.350 0.001 0.000 0.268 126 T C 1.896 176.432 174.700 -0.274 0.000 1.057 126 T CA 1.549 63.516 62.100 -0.223 0.000 1.136 126 T CB -0.321 68.426 68.868 -0.203 0.000 0.874 126 T HN 0.254 nan 8.240 nan 0.000 0.466 127 M N 1.207 120.567 119.600 -0.400 0.000 2.254 127 M HA 0.022 4.503 4.480 0.001 0.000 0.265 127 M C 2.580 178.710 176.300 -0.283 0.000 1.066 127 M CA 1.545 56.642 55.300 -0.338 0.000 1.123 127 M CB -1.450 30.905 32.600 -0.409 0.000 1.388 127 M HN 0.454 nan 8.290 nan 0.000 0.425 128 T N -3.734 110.572 114.554 -0.415 0.000 3.057 128 T HA 0.041 4.392 4.350 0.001 0.000 0.254 128 T C 1.492 176.078 174.700 -0.190 0.000 1.094 128 T CA 1.250 63.142 62.100 -0.347 0.000 1.088 128 T CB -0.314 68.178 68.868 -0.626 0.000 0.934 128 T HN 0.414 nan 8.240 nan 0.000 0.497 129 T N -2.862 111.604 114.554 -0.148 0.000 2.986 129 T HA 0.369 4.720 4.350 0.001 0.000 0.264 129 T C 1.009 175.767 174.700 0.097 0.000 0.964 129 T CA 0.536 62.631 62.100 -0.008 0.000 0.895 129 T CB -0.126 68.738 68.868 -0.005 0.000 1.163 129 T HN 0.238 nan 8.240 nan 0.000 0.517 130 S N 0.994 116.694 115.700 0.000 0.000 3.018 130 S HA -0.145 4.325 4.470 0.001 0.000 0.274 130 S C 0.024 174.687 174.600 0.105 0.000 1.300 130 S CA 0.791 59.010 58.200 0.030 0.000 1.179 130 S CB -1.961 61.271 63.200 0.053 0.000 1.427 130 S HN 0.882 nan 8.310 nan 0.000 0.668 131 D N 1.832 122.261 120.400 0.048 0.000 2.793 131 D HA -0.073 4.568 4.640 0.001 0.000 0.230 131 D C 1.089 177.399 176.300 0.016 0.000 1.139 131 D CA 0.576 54.559 54.000 -0.027 0.000 0.838 131 D CB 0.190 40.931 40.800 -0.098 0.000 1.149 131 D HN 0.367 nan 8.370 nan 0.000 0.526 132 N N 2.608 121.349 118.700 0.068 0.000 2.270 132 N HA -0.096 4.645 4.740 0.001 0.000 0.181 132 N C 1.451 176.997 175.510 0.060 0.000 1.016 132 N CA 0.898 54.002 53.050 0.090 0.000 0.870 132 N CB 0.045 38.610 38.487 0.130 0.000 0.979 132 N HN 0.448 nan 8.380 nan 0.000 0.431 133 T N 1.154 115.720 114.554 0.021 0.000 2.857 133 T HA 0.019 4.370 4.350 0.001 0.000 0.266 133 T C 2.069 176.774 174.700 0.008 0.000 1.048 133 T CA 1.046 63.154 62.100 0.014 0.000 1.139 133 T CB -0.179 68.685 68.868 -0.007 0.000 0.874 133 T HN 0.275 nan 8.240 nan 0.000 0.455 134 A N 1.582 124.393 122.820 -0.014 0.000 1.940 134 A HA 0.091 4.412 4.320 0.001 0.000 0.219 134 A C 2.623 180.196 177.584 -0.018 0.000 1.176 134 A CA 1.868 53.887 52.037 -0.030 0.000 0.631 134 A CB -1.061 17.902 19.000 -0.062 0.000 0.814 134 A HN 0.508 nan 8.150 nan 0.000 0.446 135 A N 0.200 123.024 122.820 0.007 0.000 1.902 135 A HA -0.183 4.138 4.320 0.001 0.000 0.217 135 A C 1.894 179.551 177.584 0.121 0.000 1.181 135 A CA 1.774 53.847 52.037 0.060 0.000 0.623 135 A CB -0.600 18.474 19.000 0.123 0.000 0.818 135 A HN 0.532 nan 8.150 nan 0.000 0.443 136 N N 0.114 118.873 118.700 0.100 0.000 2.223 136 N HA -0.065 4.676 4.740 0.001 0.000 0.185 136 N C 1.543 177.083 175.510 0.050 0.000 1.016 136 N CA 1.241 54.339 53.050 0.079 0.000 0.863 136 N CB -0.442 38.079 38.487 0.057 0.000 0.983 136 N HN 0.579 nan 8.380 nan 0.000 0.429 137 I N 0.548 121.137 120.570 0.032 0.000 2.252 137 I HA -0.198 3.973 4.170 0.001 0.000 0.245 137 I C 1.694 177.822 176.117 0.019 0.000 1.102 137 I CA 0.650 61.960 61.300 0.017 0.000 1.385 137 I CB -0.066 37.937 38.000 0.004 0.000 1.064 137 I HN 0.038 nan 8.210 nan 0.000 0.414 138 I N 0.536 121.119 120.570 0.020 0.000 2.202 138 I HA -0.246 3.925 4.170 0.001 0.000 0.242 138 I C 2.544 178.687 176.117 0.044 0.000 1.091 138 I CA 1.649 62.961 61.300 0.019 0.000 1.368 138 I CB -1.070 36.930 38.000 -0.000 0.000 1.058 138 I HN 0.230 nan 8.210 nan 0.000 0.410 139 L N 0.837 122.106 121.223 0.077 0.000 2.042 139 L HA -0.248 4.093 4.340 0.001 0.000 0.210 139 L C 2.724 179.618 176.870 0.041 0.000 1.076 139 L CA 1.924 56.809 54.840 0.076 0.000 0.749 139 L CB -0.660 41.449 42.059 0.083 0.000 0.893 139 L HN 0.351 nan 8.230 nan 0.000 0.432 140 S N -0.404 115.315 115.700 0.032 0.000 2.447 140 S HA -0.083 4.387 4.470 0.001 0.000 0.233 140 S C 1.870 176.479 174.600 0.016 0.000 1.006 140 S CA 0.762 58.974 58.200 0.021 0.000 0.957 140 S CB -0.207 63.003 63.200 0.017 0.000 0.773 140 S HN 0.364 nan 8.310 nan 0.000 0.507 141 A N 1.037 123.867 122.820 0.016 0.000 2.195 141 A HA 0.430 4.751 4.320 0.001 0.000 0.210 141 A C 1.734 179.321 177.584 0.005 0.000 1.165 141 A CA 0.590 52.633 52.037 0.010 0.000 0.806 141 A CB -0.179 18.826 19.000 0.008 0.000 0.847 141 A HN 1.121 nan 8.150 nan 0.000 0.482 142 V N -4.616 115.304 119.914 0.009 0.000 3.006 142 V HA 0.614 4.735 4.120 0.001 0.000 0.357 142 V C 0.872 176.973 176.094 0.012 0.000 1.377 142 V CA 0.315 62.614 62.300 -0.002 0.000 1.198 142 V CB -0.702 31.109 31.823 -0.020 0.000 1.216 142 V HN 1.247 nan 8.190 nan 0.000 0.520 143 G N -0.844 107.966 108.800 0.018 0.000 2.141 143 G HA2 0.165 4.126 3.960 0.001 0.000 0.231 143 G HA3 0.165 4.126 3.960 0.001 0.000 0.231 143 G C 1.233 176.149 174.900 0.026 0.000 0.984 143 G CA 0.177 45.291 45.100 0.024 0.000 0.660 143 G HN 2.339 nan 8.290 nan 0.000 0.525 144 G N -0.625 108.190 108.800 0.025 0.000 2.749 144 G HA2 0.008 3.969 3.960 0.001 0.000 0.242 144 G HA3 0.008 3.969 3.960 0.001 0.000 0.242 144 G C -0.724 174.185 174.900 0.015 0.000 1.364 144 G CA 0.364 45.475 45.100 0.017 0.000 0.888 144 G HN 0.636 nan 8.290 nan 0.000 0.566 145 P HA -0.065 nan 4.420 nan 0.000 0.216 145 P C 1.917 179.223 177.300 0.009 0.000 1.150 145 P CA 2.064 65.147 63.100 -0.027 0.000 0.843 145 P CB -0.035 31.628 31.700 -0.060 0.000 0.787 146 K N -1.052 119.357 120.400 0.014 0.000 2.057 146 K HA -0.043 4.278 4.320 0.001 0.000 0.206 146 K C 2.330 178.962 176.600 0.052 0.000 1.050 146 K CA 1.558 57.861 56.287 0.027 0.000 0.935 146 K CB -0.973 31.539 32.500 0.021 0.000 0.715 146 K HN 0.166 nan 8.250 nan 0.000 0.439 147 G N 0.843 109.677 108.800 0.056 0.000 2.408 147 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 147 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 147 G C 1.568 176.544 174.900 0.127 0.000 1.150 147 G CA 0.491 45.638 45.100 0.079 0.000 0.776 147 G HN 0.072 nan 8.290 nan 0.000 0.542 148 V N 1.047 121.034 119.914 0.122 0.000 2.295 148 V HA -0.193 3.928 4.120 0.001 0.000 0.246 148 V C 3.178 179.399 176.094 0.213 0.000 1.049 148 V CA 2.409 64.827 62.300 0.195 0.000 1.024 148 V CB -0.892 31.029 31.823 0.163 0.000 0.648 148 V HN 0.388 nan 8.190 nan 0.000 0.447 149 T N -0.462 114.166 114.554 0.124 0.000 2.746 149 T HA -0.187 4.164 4.350 0.001 0.000 0.267 149 T C 1.645 176.397 174.700 0.087 0.000 1.039 149 T CA 1.638 63.790 62.100 0.086 0.000 1.142 149 T CB -0.395 68.499 68.868 0.043 0.000 0.866 149 T HN 0.487 nan 8.240 nan 0.000 0.444 150 D N 0.536 120.999 120.400 0.104 0.000 2.144 150 D HA -0.061 4.580 4.640 0.001 0.000 0.199 150 D C 1.697 178.082 176.300 0.141 0.000 0.984 150 D CA 0.754 54.815 54.000 0.101 0.000 0.834 150 D CB -0.481 40.382 40.800 0.105 0.000 0.955 150 D HN 0.421 nan 8.370 nan 0.000 0.465 151 F N 1.150 121.114 119.950 0.023 0.000 2.134 151 F HA -0.158 4.370 4.527 0.002 0.000 0.299 151 F C 2.175 177.972 175.800 -0.005 0.000 1.097 151 F CA 0.920 58.916 58.000 -0.008 0.000 1.264 151 F CB -0.060 38.938 39.000 -0.003 0.000 1.001 151 F HN -0.131 nan 8.300 nan 0.000 0.479 152 L N 0.197 121.378 121.223 -0.071 0.000 2.042 152 L HA -0.235 4.106 4.340 0.001 0.000 0.210 152 L C 2.689 179.456 176.870 -0.172 0.000 1.076 152 L CA 1.032 55.764 54.840 -0.180 0.000 0.749 152 L CB -0.638 41.400 42.059 -0.035 0.000 0.893 152 L HN 0.058 nan 8.230 nan 0.000 0.432 153 R N 0.003 120.453 120.500 -0.083 0.000 2.081 153 R HA -0.149 4.192 4.340 0.001 0.000 0.235 153 R C 2.167 178.417 176.300 -0.085 0.000 1.131 153 R CA 1.276 57.336 56.100 -0.068 0.000 0.960 153 R CB -0.674 29.612 30.300 -0.024 0.000 0.856 153 R HN 0.556 nan 8.270 nan 0.000 0.436 154 Q N 0.172 119.921 119.800 -0.085 0.000 2.084 154 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 154 Q C 2.055 177.972 176.000 -0.138 0.000 0.978 154 Q CA 1.060 56.820 55.803 -0.072 0.000 0.844 154 Q CB -0.148 28.585 28.738 -0.008 0.000 0.898 154 Q HN 0.283 nan 8.270 nan 0.000 0.426 155 I N -0.389 120.015 120.570 -0.276 0.000 3.444 155 I HA -0.060 4.110 4.170 0.001 0.000 0.287 155 I C 0.673 176.675 176.117 -0.191 0.000 1.302 155 I CA 0.706 61.845 61.300 -0.269 0.000 1.368 155 I CB -0.096 37.650 38.000 -0.425 0.000 1.048 155 I HN 0.464 nan 8.210 nan 0.000 0.487 156 G N 0.750 109.456 108.800 -0.156 0.000 2.176 156 G HA2 -0.243 3.718 3.960 0.001 0.000 0.232 156 G HA3 -0.243 3.718 3.960 0.001 0.000 0.232 156 G C 0.126 174.948 174.900 -0.130 0.000 0.986 156 G CA 0.128 45.155 45.100 -0.122 0.000 0.643 156 G HN 0.444 nan 8.290 nan 0.000 0.522 157 D N 0.810 121.115 120.400 -0.157 0.000 2.336 157 D HA 0.376 5.016 4.640 0.001 0.000 0.249 157 D C 1.320 177.559 176.300 -0.101 0.000 1.213 157 D CA -0.130 53.785 54.000 -0.141 0.000 0.870 157 D CB 0.585 41.285 40.800 -0.166 0.000 1.076 157 D HN 0.407 nan 8.370 nan 0.000 0.483 158 K N 2.436 122.784 120.400 -0.086 0.000 2.393 158 K HA 0.047 4.368 4.320 0.001 0.000 0.193 158 K C 1.001 177.565 176.600 -0.060 0.000 1.026 158 K CA 0.165 56.412 56.287 -0.067 0.000 1.064 158 K CB 0.987 33.449 32.500 -0.063 0.000 0.833 158 K HN 0.324 nan 8.250 nan 0.000 0.521 159 E N 0.515 120.676 120.200 -0.066 0.000 2.152 159 E HA 0.033 4.384 4.350 0.001 0.000 0.195 159 E C 0.418 176.990 176.600 -0.047 0.000 0.934 159 E CA 0.519 56.883 56.400 -0.059 0.000 0.869 159 E CB -0.314 29.345 29.700 -0.069 0.000 0.842 159 E HN -0.009 nan 8.360 nan 0.000 0.472 160 T N 3.917 118.444 114.554 -0.045 0.000 2.933 160 T HA 0.137 4.487 4.350 0.001 0.000 0.306 160 T C 0.517 175.216 174.700 -0.001 0.000 1.045 160 T CA 0.459 62.549 62.100 -0.017 0.000 1.143 160 T CB 0.165 69.031 68.868 -0.004 0.000 1.003 160 T HN 0.170 nan 8.240 nan 0.000 0.540 161 R N 1.440 121.946 120.500 0.010 0.000 2.566 161 R HA 0.698 5.038 4.340 0.001 0.000 0.271 161 R C -2.051 174.250 176.300 0.003 0.000 1.071 161 R CA -1.141 54.963 56.100 0.007 0.000 0.915 161 R CB 0.983 31.278 30.300 -0.009 0.000 1.228 161 R HN 0.417 nan 8.270 nan 0.000 0.449 162 L N 1.895 123.112 121.223 -0.009 0.000 2.341 162 L HA 0.482 4.823 4.340 0.001 0.000 0.278 162 L C -0.908 175.921 176.870 -0.068 0.000 1.005 162 L CA 0.176 54.973 54.840 -0.072 0.000 0.818 162 L CB 2.046 44.039 42.059 -0.110 0.000 1.259 162 L HN 0.889 nan 8.230 nan 0.000 0.418 163 D N 2.037 122.386 120.400 -0.086 0.000 2.415 163 D HA 0.254 4.895 4.640 0.001 0.000 0.269 163 D C -0.067 176.192 176.300 -0.067 0.000 1.099 163 D CA 0.050 54.015 54.000 -0.059 0.000 0.865 163 D CB 0.586 41.363 40.800 -0.038 0.000 1.359 163 D HN 0.370 nan 8.370 nan 0.000 0.506 164 R N 0.342 120.783 120.500 -0.098 0.000 2.930 164 R HA 0.668 5.009 4.340 0.001 0.000 0.257 164 R C -0.502 175.718 176.300 -0.133 0.000 1.107 164 R CA -0.945 55.105 56.100 -0.084 0.000 0.999 164 R CB 2.070 32.340 30.300 -0.051 0.000 1.209 164 R HN -0.015 nan 8.270 nan 0.000 0.486 165 I N -2.447 118.075 120.570 -0.080 0.000 3.474 165 I HA 0.471 4.642 4.170 0.001 0.000 0.294 165 I C -0.172 175.934 176.117 -0.019 0.000 1.185 165 I CA -1.006 60.253 61.300 -0.068 0.000 1.003 165 I CB 0.987 38.977 38.000 -0.017 0.000 1.327 165 I HN 0.212 nan 8.210 nan 0.000 0.541 166 E N 2.481 122.706 120.200 0.042 0.000 2.373 166 E HA 0.183 4.534 4.350 0.001 0.000 0.267 166 E C -1.905 174.727 176.600 0.054 0.000 1.032 166 E CA -1.551 54.897 56.400 0.080 0.000 0.889 166 E CB 0.988 30.766 29.700 0.131 0.000 0.984 166 E HN 0.474 nan 8.360 nan 0.000 0.425 167 P HA 0.072 nan 4.420 nan 0.000 0.264 167 P C -0.147 177.182 177.300 0.049 0.000 1.259 167 P CA 0.284 63.421 63.100 0.061 0.000 0.841 167 P CB 0.495 32.229 31.700 0.056 0.000 1.232 168 D N 1.453 121.873 120.400 0.033 0.000 2.228 168 D HA -0.171 4.469 4.640 0.001 0.000 0.203 168 D C 1.823 178.140 176.300 0.028 0.000 0.988 168 D CA 1.054 55.071 54.000 0.028 0.000 0.864 168 D CB -0.886 39.923 40.800 0.016 0.000 0.928 168 D HN 0.259 nan 8.370 nan 0.000 0.469 169 L N -1.353 119.878 121.223 0.014 0.000 2.456 169 L HA 0.086 4.427 4.340 0.001 0.000 0.224 169 L C 1.041 177.946 176.870 0.058 0.000 1.148 169 L CA 1.286 56.127 54.840 0.003 0.000 0.825 169 L CB -0.402 41.609 42.059 -0.081 0.000 0.937 169 L HN -0.113 nan 8.230 nan 0.000 0.450 170 N N 0.457 119.204 118.700 0.078 0.000 2.336 170 N HA -0.071 4.669 4.740 0.001 0.000 0.189 170 N C 1.436 177.013 175.510 0.111 0.000 1.113 170 N CA 0.510 53.621 53.050 0.102 0.000 0.858 170 N CB 0.141 38.682 38.487 0.091 0.000 0.970 170 N HN 0.642 nan 8.380 nan 0.000 0.471 171 E N 1.220 121.486 120.200 0.111 0.000 2.065 171 E HA -0.203 4.147 4.350 0.001 0.000 0.201 171 E C 0.736 177.508 176.600 0.286 0.000 1.016 171 E CA 1.613 58.111 56.400 0.162 0.000 0.818 171 E CB -0.193 29.594 29.700 0.146 0.000 0.749 171 E HN 0.344 nan 8.360 nan 0.000 0.453 172 G N 1.611 110.546 108.800 0.225 0.000 2.221 172 G HA2 -0.350 3.611 3.960 0.001 0.000 0.265 172 G HA3 -0.350 3.611 3.960 0.001 0.000 0.265 172 G C -0.140 174.863 174.900 0.172 0.000 1.041 172 G CA 0.731 45.976 45.100 0.241 0.000 0.807 172 G HN 0.499 nan 8.290 nan 0.000 0.502 173 K N -0.420 119.994 120.400 0.024 0.000 2.218 173 K HA 0.668 4.989 4.320 0.001 0.000 0.276 173 K C 0.602 177.035 176.600 -0.278 0.000 1.022 173 K CA -1.179 54.900 56.287 -0.347 0.000 0.946 173 K CB 1.650 34.022 32.500 -0.212 0.000 1.000 173 K HN 0.244 nan 8.250 nan 0.000 0.468 174 L N 2.928 123.919 121.223 -0.386 0.000 2.525 174 L HA 0.087 4.428 4.340 0.001 0.000 0.278 174 L C 1.224 177.987 176.870 -0.178 0.000 1.218 174 L CA 2.236 56.929 54.840 -0.245 0.000 0.878 174 L CB 0.029 41.944 42.059 -0.240 0.000 1.127 174 L HN 1.071 nan 8.230 nan 0.000 0.492 175 G N 2.416 111.127 108.800 -0.148 0.000 2.245 175 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 175 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 175 G C 0.266 175.109 174.900 -0.095 0.000 0.985 175 G CA 0.312 45.341 45.100 -0.118 0.000 0.625 175 G HN 0.820 nan 8.290 nan 0.000 0.536 176 D N 0.570 120.916 120.400 -0.090 0.000 2.343 176 D HA 0.405 5.046 4.640 0.001 0.000 0.255 176 D C 1.808 178.075 176.300 -0.055 0.000 1.187 176 D CA -0.362 53.601 54.000 -0.060 0.000 0.875 176 D CB 0.541 41.316 40.800 -0.043 0.000 1.136 176 D HN 0.197 nan 8.370 nan 0.000 0.469 177 L N 3.093 124.287 121.223 -0.049 0.000 2.395 177 L HA 0.081 4.422 4.340 0.001 0.000 0.218 177 L C 1.328 178.179 176.870 -0.031 0.000 1.130 177 L CA 0.257 55.070 54.840 -0.046 0.000 0.826 177 L CB -0.125 41.907 42.059 -0.045 0.000 0.941 177 L HN 0.152 nan 8.230 nan 0.000 0.451 178 R N 1.472 121.958 120.500 -0.024 0.000 2.570 178 R HA -0.027 4.314 4.340 0.001 0.000 0.277 178 R C -0.133 176.162 176.300 -0.009 0.000 1.039 178 R CA 0.110 56.200 56.100 -0.018 0.000 1.065 178 R CB 0.045 30.335 30.300 -0.015 0.000 0.964 178 R HN 0.167 nan 8.270 nan 0.000 0.428 179 D N 0.534 120.925 120.400 -0.015 0.000 2.689 179 D HA -0.160 4.481 4.640 0.001 0.000 0.237 179 D C -0.174 176.150 176.300 0.040 0.000 1.148 179 D CA 1.664 55.661 54.000 -0.005 0.000 0.656 179 D CB -1.075 39.715 40.800 -0.017 0.000 1.050 179 D HN 0.741 nan 8.370 nan 0.000 0.426 180 T N -3.790 110.779 114.554 0.025 0.000 2.926 180 T HA 0.764 5.115 4.350 0.001 0.000 0.289 180 T C 0.057 174.762 174.700 0.008 0.000 1.054 180 T CA -0.472 61.645 62.100 0.028 0.000 1.015 180 T CB 3.507 72.368 68.868 -0.011 0.000 1.167 180 T HN 0.080 nan 8.240 nan 0.000 0.526 181 T N -0.177 114.360 114.554 -0.028 0.000 2.671 181 T HA 0.726 5.077 4.350 0.001 0.000 0.300 181 T C -1.197 173.431 174.700 -0.119 0.000 1.238 181 T CA -0.181 61.874 62.100 -0.076 0.000 1.020 181 T CB 1.386 70.206 68.868 -0.079 0.000 1.503 181 T HN 1.279 nan 8.240 nan 0.000 0.497 182 T N -0.038 114.437 114.554 -0.132 0.000 2.924 182 T HA 0.619 4.969 4.350 0.001 0.000 0.291 182 T C -2.256 172.333 174.700 -0.186 0.000 1.045 182 T CA -1.803 60.243 62.100 -0.091 0.000 1.015 182 T CB 1.501 70.334 68.868 -0.059 0.000 1.103 182 T HN 0.281 nan 8.240 nan 0.000 0.496 183 P HA -0.040 nan 4.420 nan 0.000 0.216 183 P C 1.254 178.522 177.300 -0.052 0.000 1.150 183 P CA 1.202 64.221 63.100 -0.134 0.000 0.837 183 P CB 0.111 31.766 31.700 -0.074 0.000 0.786 184 K N -0.730 119.631 120.400 -0.065 0.000 2.062 184 K HA -0.015 4.306 4.320 0.001 0.000 0.205 184 K C 2.165 178.719 176.600 -0.076 0.000 1.051 184 K CA 1.309 57.556 56.287 -0.067 0.000 0.941 184 K CB -0.619 31.826 32.500 -0.093 0.000 0.719 184 K HN 0.014 nan 8.250 nan 0.000 0.440 185 A N 1.604 124.371 122.820 -0.088 0.000 1.858 185 A HA -0.172 4.149 4.320 0.001 0.000 0.216 185 A C 2.149 179.678 177.584 -0.093 0.000 1.190 185 A CA 1.315 53.294 52.037 -0.096 0.000 0.617 185 A CB -0.604 18.340 19.000 -0.093 0.000 0.827 185 A HN 0.323 nan 8.150 nan 0.000 0.443 186 I N -0.683 119.848 120.570 -0.065 0.000 2.315 186 I HA -0.196 3.975 4.170 0.001 0.000 0.248 186 I C 2.643 178.753 176.117 -0.012 0.000 1.117 186 I CA 1.175 62.460 61.300 -0.024 0.000 1.404 186 I CB -0.129 37.912 38.000 0.067 0.000 1.071 186 I HN 0.342 nan 8.210 nan 0.000 0.419 187 A N -0.474 122.356 122.820 0.015 0.000 1.902 187 A HA -0.254 4.067 4.320 0.001 0.000 0.217 187 A C 2.461 180.041 177.584 -0.007 0.000 1.181 187 A CA 2.108 54.170 52.037 0.042 0.000 0.623 187 A CB -1.046 17.993 19.000 0.064 0.000 0.818 187 A HN 0.499 nan 8.150 nan 0.000 0.443 188 S N -1.103 114.563 115.700 -0.056 0.000 2.368 188 S HA -0.143 4.328 4.470 0.001 0.000 0.225 188 S C 2.055 176.559 174.600 -0.161 0.000 1.030 188 S CA 2.207 60.353 58.200 -0.089 0.000 0.999 188 S CB -0.606 62.526 63.200 -0.114 0.000 0.844 188 S HN 0.607 nan 8.310 nan 0.000 0.459 189 T N 2.467 116.874 114.554 -0.246 0.000 2.746 189 T HA -0.030 4.320 4.350 0.001 0.000 0.267 189 T C 1.654 175.963 174.700 -0.651 0.000 1.039 189 T CA 1.347 63.141 62.100 -0.511 0.000 1.142 189 T CB -0.441 68.107 68.868 -0.532 0.000 0.866 189 T HN 0.307 nan 8.240 nan 0.000 0.444 190 L N 1.933 122.977 121.223 -0.298 0.000 2.093 190 L HA 0.014 4.355 4.340 0.001 0.000 0.208 190 L C 2.055 178.918 176.870 -0.012 0.000 1.085 190 L CA 1.649 56.435 54.840 -0.090 0.000 0.755 190 L CB -0.937 41.163 42.059 0.067 0.000 0.904 190 L HN 0.294 nan 8.230 nan 0.000 0.435 191 N N -0.726 117.988 118.700 0.023 0.000 2.069 191 N HA -0.256 4.484 4.740 0.001 0.000 0.191 191 N C 1.802 177.378 175.510 0.111 0.000 1.031 191 N CA 1.463 54.612 53.050 0.165 0.000 0.852 191 N CB 0.007 38.565 38.487 0.119 0.000 1.018 191 N HN 0.409 nan 8.380 nan 0.000 0.423 192 K N -0.258 120.125 120.400 -0.028 0.000 2.057 192 K HA -0.113 4.208 4.320 0.001 0.000 0.207 192 K C 1.944 178.597 176.600 0.088 0.000 1.049 192 K CA 1.109 57.389 56.287 -0.011 0.000 0.931 192 K CB -0.228 32.203 32.500 -0.115 0.000 0.714 192 K HN 0.138 nan 8.250 nan 0.000 0.440 193 F N 1.353 121.274 119.950 -0.048 0.000 2.069 193 F HA -0.171 4.357 4.527 0.001 0.000 0.298 193 F C 2.087 177.800 175.800 -0.145 0.000 1.113 193 F CA 1.218 59.186 58.000 -0.053 0.000 1.214 193 F CB -0.826 38.163 39.000 -0.018 0.000 0.978 193 F HN -0.048 nan 8.300 nan 0.000 0.474 194 L N -2.607 118.557 121.223 -0.097 0.000 2.209 194 L HA -0.083 4.258 4.340 0.001 0.000 0.207 194 L C 1.592 177.990 176.870 -0.788 0.000 1.094 194 L CA 0.757 55.257 54.840 -0.568 0.000 0.790 194 L CB -0.373 41.090 42.059 -0.994 0.000 0.932 194 L HN 0.009 nan 8.230 nan 0.000 0.447 195 F N -0.918 119.040 119.950 0.013 0.000 2.728 195 F HA 0.342 4.870 4.527 0.001 0.000 0.314 195 F C 1.581 177.380 175.800 -0.001 0.000 1.094 195 F CA -0.506 57.482 58.000 -0.020 0.000 1.217 195 F CB -0.512 38.462 39.000 -0.044 0.000 1.056 195 F HN -0.137 nan 8.300 nan 0.000 0.577 196 G N 0.088 108.965 108.800 0.127 0.000 2.494 196 G HA2 0.331 4.291 3.960 0.001 0.000 0.270 196 G HA3 0.331 4.291 3.960 0.001 0.000 0.270 196 G C 0.640 175.588 174.900 0.079 0.000 1.423 196 G CA 0.256 45.413 45.100 0.096 0.000 1.055 196 G HN 0.158 nan 8.290 nan 0.000 0.536 197 S N -1.892 113.854 115.700 0.077 0.000 2.749 197 S HA 0.437 4.907 4.470 0.001 0.000 0.246 197 S C 1.708 176.372 174.600 0.107 0.000 1.023 197 S CA 0.791 59.036 58.200 0.076 0.000 1.012 197 S CB 0.744 63.980 63.200 0.060 0.000 0.942 197 S HN 0.871 nan 8.310 nan 0.000 0.531 198 A N 1.717 124.620 122.820 0.139 0.000 1.972 198 A HA 0.287 4.608 4.320 0.001 0.000 0.219 198 A C 0.858 178.602 177.584 0.267 0.000 1.169 198 A CA 0.827 52.995 52.037 0.218 0.000 0.635 198 A CB -0.370 18.754 19.000 0.207 0.000 0.810 198 A HN 0.625 nan 8.150 nan 0.000 0.446 199 L N -0.098 121.231 121.223 0.176 0.000 2.330 199 L HA 0.373 4.713 4.340 0.001 0.000 0.271 199 L C 0.660 177.564 176.870 0.057 0.000 1.013 199 L CA -0.771 54.144 54.840 0.125 0.000 0.816 199 L CB 1.948 44.049 42.059 0.069 0.000 1.287 199 L HN 0.307 nan 8.230 nan 0.000 0.435 200 S N -0.314 115.401 115.700 0.025 0.000 2.589 200 S HA 0.083 4.554 4.470 0.001 0.000 0.265 200 S C 0.760 175.347 174.600 -0.022 0.000 1.342 200 S CA -0.498 57.701 58.200 -0.000 0.000 1.005 200 S CB 0.856 64.046 63.200 -0.016 0.000 0.909 200 S HN 0.701 nan 8.310 nan 0.000 0.555 201 E N 0.366 120.551 120.200 -0.024 0.000 2.118 201 E HA -0.154 4.197 4.350 0.001 0.000 0.195 201 E C 1.918 178.482 176.600 -0.061 0.000 0.992 201 E CA 1.313 57.690 56.400 -0.039 0.000 0.804 201 E CB -0.241 29.442 29.700 -0.028 0.000 0.741 201 E HN 0.601 nan 8.360 nan 0.000 0.458 202 M N 0.756 120.321 119.600 -0.059 0.000 2.086 202 M HA -0.133 4.348 4.480 0.001 0.000 0.261 202 M C 1.756 177.987 176.300 -0.115 0.000 1.067 202 M CA 1.206 56.459 55.300 -0.079 0.000 1.116 202 M CB -0.854 31.706 32.600 -0.067 0.000 1.348 202 M HN 0.059 nan 8.290 nan 0.000 0.407 203 N N 0.388 119.026 118.700 -0.104 0.000 2.331 203 N HA -0.101 4.640 4.740 0.001 0.000 0.180 203 N C 1.741 177.158 175.510 -0.155 0.000 1.019 203 N CA 0.916 53.884 53.050 -0.136 0.000 0.881 203 N CB -0.218 38.220 38.487 -0.081 0.000 0.972 203 N HN 0.499 nan 8.380 nan 0.000 0.435 204 Q N 0.353 120.080 119.800 -0.121 0.000 2.079 204 Q HA -0.101 4.239 4.340 0.001 0.000 0.200 204 Q C 1.833 177.730 176.000 -0.172 0.000 0.974 204 Q CA 1.252 56.970 55.803 -0.142 0.000 0.840 204 Q CB 0.004 28.662 28.738 -0.134 0.000 0.898 204 Q HN 0.076 nan 8.270 nan 0.000 0.430 205 K N 1.392 121.699 120.400 -0.156 0.000 2.097 205 K HA -0.137 4.183 4.320 0.001 0.000 0.205 205 K C 1.805 178.284 176.600 -0.201 0.000 1.050 205 K CA 1.329 57.529 56.287 -0.146 0.000 0.938 205 K CB -0.010 32.425 32.500 -0.108 0.000 0.718 205 K HN -0.006 nan 8.250 nan 0.000 0.442 206 K N -0.055 120.168 120.400 -0.295 0.000 2.025 206 K HA -0.137 4.184 4.320 0.001 0.000 0.207 206 K C 1.994 178.178 176.600 -0.693 0.000 1.049 206 K CA 1.393 57.356 56.287 -0.540 0.000 0.933 206 K CB -0.272 31.856 32.500 -0.621 0.000 0.714 206 K HN 0.151 nan 8.250 nan 0.000 0.438 207 L N 2.070 123.032 121.223 -0.434 0.000 2.017 207 L HA -0.154 4.187 4.340 0.001 0.000 0.208 207 L C 2.213 179.079 176.870 -0.008 0.000 1.073 207 L CA 1.911 56.665 54.840 -0.143 0.000 0.745 207 L CB -0.603 41.421 42.059 -0.059 0.000 0.894 207 L HN 0.310 nan 8.230 nan 0.000 0.432 208 E N -1.313 118.843 120.200 -0.073 0.000 2.085 208 E HA -0.258 4.093 4.350 0.001 0.000 0.194 208 E C 2.273 178.919 176.600 0.077 0.000 0.994 208 E CA 1.356 57.755 56.400 -0.003 0.000 0.801 208 E CB -0.179 29.478 29.700 -0.073 0.000 0.743 208 E HN 0.564 nan 8.360 nan 0.000 0.453 209 S N -0.461 115.244 115.700 0.007 0.000 2.382 209 S HA -0.142 4.329 4.470 0.001 0.000 0.228 209 S C 1.566 176.279 174.600 0.187 0.000 1.027 209 S CA 1.033 59.273 58.200 0.066 0.000 0.991 209 S CB -0.341 62.846 63.200 -0.022 0.000 0.823 209 S HN 0.458 nan 8.310 nan 0.000 0.469 210 W N 1.442 122.780 121.300 0.064 0.000 2.363 210 W HA 0.024 4.685 4.660 0.002 0.000 0.296 210 W C 2.334 178.843 176.519 -0.018 0.000 1.212 210 W CA 0.601 57.955 57.345 0.014 0.000 1.260 210 W CB -1.097 28.362 29.460 -0.002 0.000 1.131 210 W HN 0.432 nan 8.180 nan 0.000 0.530 211 M N -0.914 118.841 119.600 0.259 0.000 2.236 211 M HA -0.134 4.347 4.480 0.001 0.000 0.266 211 M C 1.922 178.314 176.300 0.153 0.000 1.070 211 M CA 0.970 56.372 55.300 0.171 0.000 1.137 211 M CB -0.847 31.858 32.600 0.176 0.000 1.378 211 M HN -0.324 nan 8.290 nan 0.000 0.426 212 V N 0.960 120.982 119.914 0.180 0.000 2.427 212 V HA -0.210 3.911 4.120 0.001 0.000 0.248 212 V C 1.438 177.602 176.094 0.117 0.000 1.051 212 V CA 1.417 63.814 62.300 0.163 0.000 1.048 212 V CB -0.657 31.284 31.823 0.197 0.000 0.666 212 V HN 0.479 nan 8.190 nan 0.000 0.456 213 N N 0.718 119.494 118.700 0.126 0.000 2.362 213 N HA 0.028 4.769 4.740 0.001 0.000 0.204 213 N C 0.481 176.004 175.510 0.021 0.000 1.166 213 N CA -0.020 53.089 53.050 0.098 0.000 0.831 213 N CB -0.431 38.158 38.487 0.171 0.000 1.008 213 N HN 0.391 nan 8.380 nan 0.000 0.472 214 N N 1.679 120.390 118.700 0.018 0.000 2.454 214 N HA -0.050 4.690 4.740 0.001 0.000 0.260 214 N C 0.733 176.235 175.510 -0.012 0.000 1.218 214 N CA 0.437 53.473 53.050 -0.023 0.000 0.904 214 N CB 0.769 39.258 38.487 0.004 0.000 1.065 214 N HN 0.082 nan 8.380 nan 0.000 0.462 215 Q N 2.131 121.913 119.800 -0.030 0.000 2.319 215 Q HA 0.077 4.418 4.340 0.001 0.000 0.209 215 Q C 0.932 176.933 176.000 0.002 0.000 0.884 215 Q CA 0.316 56.116 55.803 -0.004 0.000 0.938 215 Q CB 0.405 29.142 28.738 -0.001 0.000 1.098 215 Q HN 0.619 nan 8.270 nan 0.000 0.517 216 V N -1.978 117.932 119.914 -0.007 0.000 3.043 216 V HA 0.307 4.427 4.120 0.001 0.000 0.357 216 V C 0.812 176.896 176.094 -0.016 0.000 1.372 216 V CA 0.436 62.732 62.300 -0.008 0.000 1.214 216 V CB 0.028 31.845 31.823 -0.009 0.000 1.224 216 V HN 0.166 nan 8.190 nan 0.000 0.507 217 T N -4.558 109.992 114.554 -0.006 0.000 3.288 217 T HA 0.319 4.670 4.350 0.001 0.000 0.293 217 T C 1.610 176.314 174.700 0.007 0.000 1.008 217 T CA 0.575 62.674 62.100 -0.003 0.000 0.929 217 T CB 0.510 69.382 68.868 0.007 0.000 1.152 217 T HN 0.475 nan 8.240 nan 0.000 0.517 218 G N 3.223 112.025 108.800 0.005 0.000 2.450 218 G HA2 -0.259 3.702 3.960 0.001 0.000 0.220 218 G HA3 -0.259 3.702 3.960 0.001 0.000 0.220 218 G C 1.367 176.269 174.900 0.004 0.000 1.130 218 G CA 1.003 46.107 45.100 0.007 0.000 0.760 218 G HN 0.711 nan 8.290 nan 0.000 0.557 219 N N -0.115 118.584 118.700 -0.002 0.000 2.383 219 N HA 0.178 4.919 4.740 0.001 0.000 0.192 219 N C 0.966 176.475 175.510 -0.002 0.000 1.141 219 N CA 0.090 53.137 53.050 -0.005 0.000 0.851 219 N CB 0.032 38.512 38.487 -0.011 0.000 0.976 219 N HN 0.362 nan 8.380 nan 0.000 0.465 220 L N -0.731 120.496 121.223 0.008 0.000 2.695 220 L HA 0.346 4.687 4.340 0.001 0.000 0.211 220 L C 1.797 178.694 176.870 0.044 0.000 1.839 220 L CA -0.826 54.022 54.840 0.013 0.000 2.948 220 L CB -0.432 41.630 42.059 0.006 0.000 2.799 220 L HN -0.111 nan 8.230 nan 0.000 0.731 221 L N -0.045 121.224 121.223 0.077 0.000 2.079 221 L HA -0.183 4.157 4.340 0.001 0.000 0.210 221 L C 2.728 179.714 176.870 0.194 0.000 1.081 221 L CA 1.393 56.337 54.840 0.173 0.000 0.752 221 L CB -0.548 41.665 42.059 0.257 0.000 0.896 221 L HN 0.419 nan 8.230 nan 0.000 0.433 222 R N 0.009 120.574 120.500 0.109 0.000 2.127 222 R HA -0.161 4.180 4.340 0.001 0.000 0.238 222 R C 2.532 178.853 176.300 0.036 0.000 1.134 222 R CA 1.617 57.753 56.100 0.059 0.000 0.975 222 R CB -0.411 29.908 30.300 0.032 0.000 0.865 222 R HN 0.497 nan 8.270 nan 0.000 0.447 223 S N -0.159 115.563 115.700 0.036 0.000 2.481 223 S HA -0.053 4.418 4.470 0.001 0.000 0.231 223 S C 1.643 176.241 174.600 -0.002 0.000 0.996 223 S CA 0.893 59.097 58.200 0.007 0.000 0.942 223 S CB 0.161 63.360 63.200 -0.001 0.000 0.768 223 S HN 0.238 nan 8.310 nan 0.000 0.520 224 V N -1.921 118.023 119.914 0.050 0.000 3.253 224 V HA 0.530 4.651 4.120 0.001 0.000 0.320 224 V C 0.193 176.354 176.094 0.112 0.000 1.442 224 V CA -0.814 61.512 62.300 0.043 0.000 1.097 224 V CB -0.565 31.284 31.823 0.043 0.000 1.008 224 V HN 0.333 nan 8.190 nan 0.000 0.463 225 L N 3.187 124.430 121.223 0.033 0.000 2.499 225 L HA 0.462 4.803 4.340 0.001 0.000 0.273 225 L C -2.054 174.597 176.870 -0.364 0.000 1.195 225 L CA -0.813 53.878 54.840 -0.248 0.000 0.882 225 L CB 0.140 42.089 42.059 -0.185 0.000 1.133 225 L HN 0.134 nan 8.230 nan 0.000 0.483 226 P HA 0.126 nan 4.420 nan 0.000 0.267 226 P C -1.048 176.021 177.300 -0.386 0.000 1.200 226 P CA -0.186 62.496 63.100 -0.697 0.000 0.772 226 P CB 0.483 31.308 31.700 -1.459 0.000 0.855 227 A N 2.621 125.317 122.820 -0.206 0.000 2.546 227 A HA 0.398 4.719 4.320 0.001 0.000 0.243 227 A C 1.572 179.187 177.584 0.052 0.000 1.063 227 A CA 0.790 52.786 52.037 -0.069 0.000 0.757 227 A CB -1.342 17.627 19.000 -0.050 0.000 0.991 227 A HN 0.897 nan 8.150 nan 0.000 0.503 228 G N 0.763 109.604 108.800 0.068 0.000 2.199 228 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 228 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 228 G C -0.007 174.988 174.900 0.157 0.000 0.982 228 G CA 0.414 45.583 45.100 0.115 0.000 0.632 228 G HN 0.750 nan 8.290 nan 0.000 0.529 229 W N 1.038 122.210 121.300 -0.213 0.000 2.253 229 W HA 0.687 5.348 4.660 0.002 0.000 0.348 229 W C 0.454 176.709 176.519 -0.440 0.000 1.229 229 W CA -0.716 56.434 57.345 -0.325 0.000 1.335 229 W CB 0.319 29.566 29.460 -0.355 0.000 1.165 229 W HN 0.178 nan 8.180 nan 0.000 0.631 230 N N 1.052 119.411 118.700 -0.569 0.000 2.404 230 N HA 0.733 5.474 4.740 0.001 0.000 0.297 230 N C -1.476 173.556 175.510 -0.796 0.000 1.163 230 N CA -0.800 51.726 53.050 -0.874 0.000 0.864 230 N CB 2.170 39.630 38.487 -1.712 0.000 1.247 230 N HN 0.348 nan 8.380 nan 0.000 0.510 231 I N -0.036 120.242 120.570 -0.487 0.000 2.692 231 I HA 0.686 4.857 4.170 0.001 0.000 0.293 231 I C -1.650 174.524 176.117 0.096 0.000 1.200 231 I CA -0.692 60.539 61.300 -0.115 0.000 1.036 231 I CB 1.523 39.522 38.000 -0.003 0.000 1.258 231 I HN 0.646 nan 8.210 nan 0.000 0.421 232 A N 5.419 128.419 122.820 0.300 0.000 2.319 232 A HA 0.781 5.102 4.320 0.001 0.000 0.310 232 A C -1.566 176.152 177.584 0.224 0.000 1.152 232 A CA -0.391 51.823 52.037 0.294 0.000 0.783 232 A CB 0.822 20.056 19.000 0.389 0.000 1.184 232 A HN 0.721 nan 8.150 nan 0.000 0.474 233 D N 0.796 121.290 120.400 0.157 0.000 2.579 233 D HA 0.747 5.388 4.640 0.001 0.000 0.257 233 D C -0.581 175.768 176.300 0.081 0.000 1.176 233 D CA -0.696 53.379 54.000 0.125 0.000 0.914 233 D CB 1.129 41.996 40.800 0.112 0.000 1.431 233 D HN 0.462 nan 8.370 nan 0.000 0.454 234 R N -0.237 120.297 120.500 0.058 0.000 2.515 234 R HA 0.610 4.951 4.340 0.001 0.000 0.278 234 R C -1.309 174.985 176.300 -0.010 0.000 1.107 234 R CA -0.243 55.867 56.100 0.017 0.000 0.945 234 R CB 1.451 31.766 30.300 0.026 0.000 1.219 234 R HN 0.735 nan 8.270 nan 0.000 0.434 235 S N 1.543 117.221 115.700 -0.037 0.000 2.798 235 S HA 0.975 5.446 4.470 0.001 0.000 0.312 235 S C -0.275 174.285 174.600 -0.068 0.000 1.122 235 S CA -0.482 57.678 58.200 -0.067 0.000 0.949 235 S CB 2.015 65.178 63.200 -0.061 0.000 1.235 235 S HN 0.839 nan 8.310 nan 0.000 0.552 236 G N -1.097 107.655 108.800 -0.081 0.000 2.698 236 G HA2 0.770 4.731 3.960 0.001 0.000 0.293 236 G HA3 0.770 4.731 3.960 0.001 0.000 0.293 236 G C -1.514 173.364 174.900 -0.037 0.000 1.437 236 G CA -0.373 44.703 45.100 -0.040 0.000 0.852 236 G HN 1.343 nan 8.290 nan 0.000 0.499 237 A N -0.696 122.119 122.820 -0.008 0.000 2.520 237 A HA 1.026 5.346 4.320 0.001 0.000 0.298 237 A C -0.023 177.580 177.584 0.031 0.000 1.051 237 A CA 0.078 52.114 52.037 -0.002 0.000 0.690 237 A CB 1.904 20.882 19.000 -0.037 0.000 1.281 237 A HN 2.233 nan 8.150 nan 0.000 0.402 241 F N -0.257 119.714 119.950 0.036 0.000 3.093 241 F HA -0.160 4.367 4.527 0.001 0.000 0.287 241 F C 1.979 177.807 175.800 0.047 0.000 0.882 241 F CA 1.870 59.893 58.000 0.038 0.000 1.063 241 F CB -1.153 37.869 39.000 0.038 0.000 1.097 241 F HN 2.231 nan 8.300 nan 0.000 0.604 242 G N -1.141 107.735 108.800 0.126 0.000 2.143 242 G HA2 0.019 3.979 3.960 0.001 0.000 0.249 242 G HA3 0.019 3.979 3.960 0.001 0.000 0.249 242 G C 0.390 175.362 174.900 0.120 0.000 0.981 242 G CA 0.017 45.180 45.100 0.105 0.000 0.665 242 G HN 1.679 nan 8.290 nan 0.000 0.528 243 A N -0.468 122.442 122.820 0.149 0.000 2.540 243 A HA 0.658 4.979 4.320 0.001 0.000 0.239 243 A C 0.661 178.298 177.584 0.088 0.000 1.061 243 A CA 1.488 53.620 52.037 0.158 0.000 0.758 243 A CB 0.336 19.449 19.000 0.188 0.000 0.991 243 A HN 1.395 nan 8.150 nan 0.000 0.502 244 R N 0.666 121.203 120.500 0.062 0.000 2.561 244 R HA 0.589 4.930 4.340 0.001 0.000 0.266 244 R C -0.962 175.271 176.300 -0.112 0.000 1.091 244 R CA 0.564 56.654 56.100 -0.017 0.000 0.927 244 R CB 1.628 31.922 30.300 -0.011 0.000 1.240 244 R HN 1.387 nan 8.270 nan 0.000 0.449 245 S N 3.133 118.706 115.700 -0.213 0.000 2.611 245 S HA 0.727 5.198 4.470 0.001 0.000 0.268 245 S C -1.351 173.031 174.600 -0.363 0.000 1.156 245 S CA -0.834 57.084 58.200 -0.470 0.000 0.817 245 S CB 1.245 63.807 63.200 -1.064 0.000 1.122 245 S HN 0.662 nan 8.310 nan 0.000 0.466 246 I N 1.086 121.416 120.570 -0.401 0.000 2.787 246 I HA 0.605 4.776 4.170 0.001 0.000 0.294 246 I C -1.623 174.424 176.117 -0.118 0.000 1.365 246 I CA -0.273 60.915 61.300 -0.187 0.000 1.029 246 I CB 2.285 40.238 38.000 -0.079 0.000 1.313 246 I HN 1.094 nan 8.210 nan 0.000 0.431 247 T N 3.851 118.399 114.554 -0.009 0.000 2.812 247 T HA 0.934 5.285 4.350 0.001 0.000 0.282 247 T C -0.651 174.124 174.700 0.125 0.000 0.990 247 T CA -0.495 61.661 62.100 0.093 0.000 0.960 247 T CB 1.704 70.655 68.868 0.139 0.000 0.948 247 T HN 0.871 nan 8.240 nan 0.000 0.438 248 A N 2.392 125.314 122.820 0.170 0.000 2.594 248 A HA 0.858 5.179 4.320 0.001 0.000 0.291 248 A C -1.252 176.495 177.584 0.271 0.000 1.105 248 A CA -0.908 51.258 52.037 0.214 0.000 0.694 248 A CB 1.862 20.996 19.000 0.223 0.000 1.291 248 A HN 0.924 nan 8.150 nan 0.000 0.410 249 V N 1.086 121.198 119.914 0.330 0.000 2.531 249 V HA 0.637 4.757 4.120 0.001 0.000 0.301 249 V C -0.317 176.088 176.094 0.519 0.000 1.034 249 V CA -0.474 62.075 62.300 0.415 0.000 0.865 249 V CB 1.338 33.428 31.823 0.446 0.000 0.995 249 V HN 1.289 nan 8.190 nan 0.000 0.424 250 V N 1.953 122.144 119.914 0.462 0.000 2.864 250 V HA 1.017 5.138 4.120 0.001 0.000 0.314 250 V C -0.994 175.307 176.094 0.344 0.000 1.073 250 V CA -0.720 61.789 62.300 0.350 0.000 0.956 250 V CB 1.694 33.689 31.823 0.286 0.000 1.023 250 V HN 1.217 nan 8.190 nan 0.000 0.435 251 W N 2.100 123.292 121.300 -0.179 0.000 2.982 251 W HA 0.862 5.523 4.660 0.002 0.000 0.344 251 W C -0.948 175.231 176.519 -0.567 0.000 1.215 251 W CA -0.008 57.081 57.345 -0.427 0.000 1.182 251 W CB 0.490 29.819 29.460 -0.219 0.000 1.437 251 W HN 1.214 nan 8.180 nan 0.000 0.570 255 H N 0.199 119.209 119.070 -0.100 0.000 2.594 255 H HA 0.313 4.870 4.556 0.002 0.000 0.279 255 H C -0.304 174.956 175.328 -0.112 0.000 1.042 255 H CA 0.269 56.274 56.048 -0.072 0.000 1.177 255 H CB 0.603 30.352 29.762 -0.022 0.000 1.524 255 H HN -0.124 nan 8.280 nan 0.000 0.537 256 Q N 1.331 121.050 119.800 -0.134 0.000 2.303 256 Q HA 0.595 4.936 4.340 0.001 0.000 0.267 256 Q C -0.745 175.129 176.000 -0.211 0.000 1.011 256 Q CA -0.732 54.929 55.803 -0.236 0.000 0.740 256 Q CB 1.026 29.404 28.738 -0.601 0.000 1.250 256 Q HN 0.335 nan 8.270 nan 0.000 0.458 257 A N 5.113 127.845 122.820 -0.147 0.000 2.448 257 A HA 0.472 4.793 4.320 0.001 0.000 0.239 257 A C -2.134 175.339 177.584 -0.184 0.000 1.080 257 A CA -0.889 51.050 52.037 -0.164 0.000 0.779 257 A CB -0.436 18.470 19.000 -0.156 0.000 1.026 257 A HN 0.703 nan 8.150 nan 0.000 0.499 258 P HA 0.124 nan 4.420 nan 0.000 0.261 258 P C -0.897 176.327 177.300 -0.126 0.000 1.173 258 P CA 0.954 63.934 63.100 -0.201 0.000 0.760 258 P CB 0.146 31.451 31.700 -0.659 0.000 0.783 259 I N 4.522 125.100 120.570 0.014 0.000 2.436 259 I HA 0.336 4.507 4.170 0.001 0.000 0.289 259 I C 0.029 176.255 176.117 0.182 0.000 1.010 259 I CA -0.834 60.491 61.300 0.040 0.000 1.098 259 I CB 1.542 39.502 38.000 -0.067 0.000 1.266 259 I HN 0.129 nan 8.210 nan 0.000 0.434 260 I N 6.850 127.533 120.570 0.189 0.000 2.353 260 I HA 0.366 4.537 4.170 0.001 0.000 0.293 260 I C -0.389 175.867 176.117 0.231 0.000 0.992 260 I CA -0.466 60.968 61.300 0.224 0.000 1.268 260 I CB 1.564 39.681 38.000 0.196 0.000 1.387 260 I HN 0.154 nan 8.210 nan 0.000 0.478 261 V N 4.789 124.847 119.914 0.240 0.000 2.588 261 V HA 0.526 4.647 4.120 0.001 0.000 0.304 261 V C -0.378 175.828 176.094 0.187 0.000 1.042 261 V CA -0.498 61.939 62.300 0.228 0.000 0.877 261 V CB 1.902 33.876 31.823 0.251 0.000 0.996 261 V HN 0.721 nan 8.190 nan 0.000 0.425 262 S N 5.530 121.336 115.700 0.178 0.000 2.605 262 S HA 0.788 5.259 4.470 0.001 0.000 0.308 262 S C -1.038 173.663 174.600 0.168 0.000 1.113 262 S CA -0.410 57.906 58.200 0.194 0.000 1.049 262 S CB 0.569 63.902 63.200 0.221 0.000 1.001 262 S HN 0.556 nan 8.310 nan 0.000 0.480 263 I N 5.086 125.699 120.570 0.071 0.000 2.478 263 I HA 0.447 4.618 4.170 0.001 0.000 0.287 263 I C -1.559 174.448 176.117 -0.183 0.000 1.042 263 I CA -0.626 60.674 61.300 0.000 0.000 1.067 263 I CB 1.701 39.681 38.000 -0.033 0.000 1.233 263 I HN 0.547 nan 8.210 nan 0.000 0.431 264 Y N 6.122 126.234 120.300 -0.313 0.000 2.442 264 Y HA 0.686 5.237 4.550 0.001 0.000 0.344 264 Y C -0.757 174.898 175.900 -0.409 0.000 0.976 264 Y CA -0.831 57.016 58.100 -0.423 0.000 1.040 264 Y CB 2.068 40.059 38.460 -0.781 0.000 1.228 264 Y HN 0.312 nan 8.280 nan 0.000 0.451 265 L N 2.672 123.898 121.223 0.006 0.000 2.381 265 L HA 0.979 5.319 4.340 0.001 0.000 0.268 265 L C -0.559 176.479 176.870 0.281 0.000 0.997 265 L CA -0.520 54.403 54.840 0.138 0.000 0.818 265 L CB 2.145 44.253 42.059 0.082 0.000 1.310 265 L HN 0.764 nan 8.230 nan 0.000 0.416 266 A N 1.221 124.250 122.820 0.347 0.000 2.606 266 A HA 0.712 5.033 4.320 0.001 0.000 0.293 266 A C -0.987 176.718 177.584 0.202 0.000 1.082 266 A CA -0.572 51.645 52.037 0.300 0.000 0.685 266 A CB 1.399 20.620 19.000 0.370 0.000 1.284 266 A HN 0.589 nan 8.150 nan 0.000 0.408 267 Q N -0.577 119.330 119.800 0.179 0.000 2.453 267 Q HA -0.134 4.207 4.340 0.001 0.000 0.330 267 Q C -0.024 176.058 176.000 0.138 0.000 1.417 267 Q CA 1.770 57.660 55.803 0.146 0.000 0.902 267 Q CB -1.514 27.250 28.738 0.043 0.000 1.154 267 Q HN 1.130 nan 8.270 nan 0.000 0.395 268 T N -1.878 112.765 114.554 0.148 0.000 2.906 268 T HA 0.450 4.801 4.350 0.001 0.000 0.295 268 T C 0.446 175.206 174.700 0.099 0.000 1.061 268 T CA -0.577 61.590 62.100 0.111 0.000 1.000 268 T CB 1.456 70.383 68.868 0.098 0.000 1.103 268 T HN 0.292 nan 8.240 nan 0.000 0.486 269 Q N 1.315 121.160 119.800 0.075 0.000 2.319 269 Q HA 0.361 4.702 4.340 0.001 0.000 0.202 269 Q C 0.889 176.913 176.000 0.039 0.000 0.896 269 Q CA -0.327 55.510 55.803 0.056 0.000 0.942 269 Q CB 0.443 29.210 28.738 0.049 0.000 1.083 269 Q HN 0.793 nan 8.270 nan 0.000 0.510 270 A N 1.714 124.559 122.820 0.042 0.000 2.555 270 A HA 0.150 4.471 4.320 0.001 0.000 0.233 270 A C 0.656 178.252 177.584 0.020 0.000 1.060 270 A CA -0.006 52.050 52.037 0.030 0.000 0.759 270 A CB 0.209 19.229 19.000 0.033 0.000 0.995 270 A HN 0.355 nan 8.150 nan 0.000 0.506 271 S N 1.979 117.687 115.700 0.012 0.000 2.596 271 S HA 0.212 4.683 4.470 0.001 0.000 0.260 271 S C 1.064 175.665 174.600 0.002 0.000 1.336 271 S CA 0.366 58.569 58.200 0.004 0.000 0.993 271 S CB 0.301 63.502 63.200 0.001 0.000 0.923 271 S HN 0.845 nan 8.310 nan 0.000 0.567 272 M N 0.832 120.428 119.600 -0.006 0.000 2.159 272 M HA -0.069 4.411 4.480 0.001 0.000 0.263 272 M C 2.047 178.341 176.300 -0.010 0.000 1.063 272 M CA 2.054 57.347 55.300 -0.011 0.000 1.110 272 M CB -1.093 31.494 32.600 -0.021 0.000 1.374 272 M HN 0.971 nan 8.290 nan 0.000 0.411 273 E N -0.334 119.861 120.200 -0.009 0.000 2.110 273 E HA -0.237 4.114 4.350 0.001 0.000 0.193 273 E C 1.741 178.338 176.600 -0.004 0.000 0.988 273 E CA 1.675 58.070 56.400 -0.008 0.000 0.804 273 E CB -0.131 29.565 29.700 -0.007 0.000 0.745 273 E HN 0.697 nan 8.360 nan 0.000 0.458 274 E N -0.183 120.017 120.200 0.000 0.000 2.150 274 E HA -0.153 4.198 4.350 0.001 0.000 0.193 274 E C 2.224 178.827 176.600 0.005 0.000 0.985 274 E CA 0.781 57.184 56.400 0.004 0.000 0.814 274 E CB 0.061 29.767 29.700 0.010 0.000 0.752 274 E HN 0.158 nan 8.360 nan 0.000 0.466 275 R N 0.573 121.076 120.500 0.005 0.000 2.115 275 R HA -0.013 4.328 4.340 0.001 0.000 0.226 275 R C 1.954 178.249 176.300 -0.008 0.000 1.100 275 R CA 0.905 57.008 56.100 0.004 0.000 0.980 275 R CB -0.002 30.302 30.300 0.007 0.000 0.875 275 R HN 0.072 nan 8.270 nan 0.000 0.445 276 N N 0.647 119.340 118.700 -0.011 0.000 2.142 276 N HA -0.166 4.575 4.740 0.001 0.000 0.186 276 N C 1.271 176.774 175.510 -0.012 0.000 1.023 276 N CA 1.463 54.504 53.050 -0.016 0.000 0.852 276 N CB -0.394 38.083 38.487 -0.016 0.000 0.998 276 N HN 0.235 nan 8.380 nan 0.000 0.424 277 D N 0.530 120.925 120.400 -0.008 0.000 2.123 277 D HA -0.078 4.563 4.640 0.001 0.000 0.196 277 D C 1.767 178.064 176.300 -0.005 0.000 0.992 277 D CA 1.430 55.427 54.000 -0.005 0.000 0.833 277 D CB -0.048 40.751 40.800 -0.002 0.000 0.954 277 D HN 0.232 nan 8.370 nan 0.000 0.455 278 A N 0.171 122.988 122.820 -0.005 0.000 1.877 278 A HA -0.127 4.194 4.320 0.001 0.000 0.216 278 A C 2.438 180.013 177.584 -0.016 0.000 1.186 278 A CA 1.353 53.387 52.037 -0.006 0.000 0.620 278 A CB -0.851 18.150 19.000 0.002 0.000 0.822 278 A HN 0.404 nan 8.150 nan 0.000 0.443 279 I N 0.346 120.903 120.570 -0.021 0.000 2.226 279 I HA -0.226 3.945 4.170 0.001 0.000 0.245 279 I C 2.515 178.609 176.117 -0.038 0.000 1.100 279 I CA 1.607 62.887 61.300 -0.033 0.000 1.374 279 I CB -0.297 37.681 38.000 -0.037 0.000 1.057 279 I HN 0.368 nan 8.210 nan 0.000 0.413 280 V N -1.544 118.356 119.914 -0.023 0.000 2.515 280 V HA -0.187 3.934 4.120 0.001 0.000 0.250 280 V C 2.252 178.344 176.094 -0.003 0.000 1.058 280 V CA 1.371 63.662 62.300 -0.016 0.000 1.064 280 V CB -0.830 30.989 31.823 -0.007 0.000 0.675 280 V HN 0.325 nan 8.190 nan 0.000 0.461 281 K N 0.360 120.761 120.400 0.001 0.000 2.025 281 K HA 0.104 4.425 4.320 0.001 0.000 0.207 281 K C 2.155 178.732 176.600 -0.038 0.000 1.049 281 K CA 1.933 58.229 56.287 0.016 0.000 0.933 281 K CB -0.329 32.171 32.500 0.000 0.000 0.714 281 K HN 0.472 nan 8.250 nan 0.000 0.438 282 I N 0.598 121.132 120.570 -0.059 0.000 2.252 282 I HA -0.189 3.982 4.170 0.001 0.000 0.245 282 I C 2.485 178.503 176.117 -0.166 0.000 1.102 282 I CA 1.321 62.571 61.300 -0.083 0.000 1.385 282 I CB -0.603 37.376 38.000 -0.035 0.000 1.064 282 I HN 0.289 nan 8.210 nan 0.000 0.414 283 G N -0.311 108.355 108.800 -0.223 0.000 2.440 283 G HA2 -0.319 3.642 3.960 0.001 0.000 0.218 283 G HA3 -0.319 3.642 3.960 0.001 0.000 0.218 283 G C 1.564 176.042 174.900 -0.703 0.000 1.154 283 G CA 1.150 45.919 45.100 -0.553 0.000 0.767 283 G HN 0.506 nan 8.290 nan 0.000 0.552 284 H N 0.337 119.181 119.070 -0.377 0.000 2.319 284 H HA -0.102 4.455 4.556 0.001 0.000 0.299 284 H C 2.691 177.912 175.328 -0.179 0.000 1.092 284 H CA 1.372 57.300 56.048 -0.199 0.000 1.302 284 H CB 0.095 29.795 29.762 -0.102 0.000 1.373 284 H HN 0.357 nan 8.280 nan 0.000 0.497 285 S N 0.366 115.893 115.700 -0.288 0.000 2.382 285 S HA -0.105 4.366 4.470 0.001 0.000 0.228 285 S C 2.235 176.704 174.600 -0.218 0.000 1.027 285 S CA 1.176 59.181 58.200 -0.325 0.000 0.991 285 S CB -0.101 62.935 63.200 -0.274 0.000 0.823 285 S HN 0.362 nan 8.310 nan 0.000 0.469 286 I N 0.586 121.044 120.570 -0.186 0.000 2.202 286 I HA -0.162 4.009 4.170 0.001 0.000 0.242 286 I C 1.818 178.039 176.117 0.174 0.000 1.091 286 I CA 1.145 62.432 61.300 -0.021 0.000 1.368 286 I CB -0.392 37.609 38.000 0.002 0.000 1.058 286 I HN 0.217 nan 8.210 nan 0.000 0.410 287 F N 1.089 121.099 119.950 0.100 0.000 2.171 287 F HA -0.212 4.316 4.527 0.001 0.000 0.300 287 F C 2.253 178.043 175.800 -0.016 0.000 1.090 287 F CA 0.934 58.958 58.000 0.039 0.000 1.293 287 F CB -1.268 37.636 39.000 -0.160 0.000 1.013 287 F HN 0.126 nan 8.300 nan 0.000 0.486 288 D N 0.057 120.515 120.400 0.095 0.000 2.182 288 D HA -0.123 4.517 4.640 0.001 0.000 0.201 288 D C 2.524 178.748 176.300 -0.126 0.000 0.986 288 D CA 0.815 54.796 54.000 -0.032 0.000 0.847 288 D CB -0.390 40.329 40.800 -0.135 0.000 0.942 288 D HN 0.092 nan 8.370 nan 0.000 0.467 289 V N 0.110 119.881 119.914 -0.239 0.000 2.469 289 V HA -0.254 3.867 4.120 0.001 0.000 0.251 289 V C 1.718 177.466 176.094 -0.576 0.000 1.064 289 V CA 1.512 63.477 62.300 -0.558 0.000 1.066 289 V CB -0.518 30.713 31.823 -0.987 0.000 0.667 289 V HN 0.271 nan 8.190 nan 0.000 0.461 290 Y N 0.125 120.451 120.300 0.042 0.000 2.503 290 Y HA -0.033 4.518 4.550 0.001 0.000 0.277 290 Y C 2.715 178.723 175.900 0.181 0.000 1.102 290 Y CA 1.048 59.249 58.100 0.169 0.000 1.261 290 Y CB -0.470 38.234 38.460 0.407 0.000 1.096 290 Y HN 0.371 nan 8.280 nan 0.000 0.546 291 T N -2.174 112.503 114.554 0.204 0.000 3.043 291 T HA 0.017 4.368 4.350 0.001 0.000 0.263 291 T C 1.120 175.849 174.700 0.048 0.000 1.094 291 T CA 0.382 62.554 62.100 0.120 0.000 1.127 291 T CB -0.555 68.295 68.868 -0.030 0.000 0.905 291 T HN 0.197 nan 8.240 nan 0.000 0.490 292 S N 0.000 115.698 115.700 -0.003 0.000 2.498 292 S HA 0.000 4.471 4.470 0.001 0.000 0.327 292 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 292 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517