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 2i67_1_A DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.329 176.300 0.049 0.000 0.893 45 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 45 R CB 0.000 30.059 30.300 -0.401 0.000 0.687 46 W N -0.061 121.239 121.300 0.002 0.000 3.077 46 W HA 0.356 4.962 4.660 -0.090 0.000 0.266 46 W C 1.182 177.698 176.519 -0.004 0.000 1.300 46 W CA -0.012 57.334 57.345 0.001 0.000 1.586 46 W CB 0.164 29.624 29.460 -0.000 0.000 1.103 46 W HN 0.228 nan 8.180 nan 0.000 0.652 47 R N -0.159 120.052 120.500 -0.483 0.000 2.119 47 R HA 0.041 4.327 4.340 -0.091 0.000 0.202 47 R C 0.084 176.249 176.300 -0.225 0.000 1.114 47 R CA 0.496 56.375 56.100 -0.369 0.000 1.089 47 R CB -0.112 29.843 30.300 -0.576 0.000 1.000 47 R HN -0.029 nan 8.270 nan 0.000 0.487 48 Q N -0.681 118.968 119.800 -0.252 0.000 3.245 48 Q HA -0.151 4.134 4.340 -0.091 0.000 0.025 48 Q C 0.541 176.388 176.000 -0.255 0.000 1.716 48 Q CA 1.120 56.809 55.803 -0.190 0.000 0.237 48 Q CB -0.818 27.872 28.738 -0.081 0.000 0.587 48 Q HN 0.305 nan 8.270 nan 0.000 0.322 49 T N -0.003 114.332 114.554 -0.364 0.000 2.851 49 T HA -0.012 4.283 4.350 -0.091 0.000 0.262 49 T C 0.478 174.753 174.700 -0.708 0.000 1.043 49 T CA 1.552 63.240 62.100 -0.685 0.000 1.140 49 T CB 0.009 68.241 68.868 -1.060 0.000 0.872 49 T HN 0.458 nan 8.240 nan 0.000 0.446 50 W N -0.331 120.942 121.300 -0.046 0.000 2.762 50 W HA 0.540 5.149 4.660 -0.085 0.000 0.355 50 W C 1.133 177.635 176.519 -0.028 0.000 1.124 50 W CA -0.962 56.361 57.345 -0.036 0.000 1.141 50 W CB 1.165 30.600 29.460 -0.042 0.000 1.432 50 W HN -0.306 nan 8.180 nan 0.000 0.586 51 S N 0.134 115.992 115.700 0.263 0.000 2.486 51 S HA 0.137 4.552 4.470 -0.091 0.000 0.220 51 S C 0.715 175.380 174.600 0.108 0.000 1.011 51 S CA 0.194 58.476 58.200 0.137 0.000 0.921 51 S CB -0.120 63.145 63.200 0.109 0.000 0.785 51 S HN 0.556 nan 8.310 nan 0.000 0.517 52 G N 2.180 111.049 108.800 0.114 0.000 2.528 52 G HA2 0.497 4.402 3.960 -0.091 0.000 0.289 52 G HA3 0.497 4.402 3.960 -0.091 0.000 0.289 52 G C -3.048 171.884 174.900 0.054 0.000 1.192 52 G CA -1.565 43.570 45.100 0.059 0.000 0.921 52 G HN 0.047 nan 8.290 nan 0.000 0.512 53 P HA 0.161 nan 4.420 nan 0.000 0.266 53 P C 0.784 178.092 177.300 0.014 0.000 1.195 53 P CA 0.156 63.275 63.100 0.030 0.000 0.768 53 P CB 0.692 32.407 31.700 0.023 0.000 0.838 54 G N 1.813 110.636 108.800 0.039 0.000 2.684 54 G HA2 0.159 4.064 3.960 -0.091 0.000 0.255 54 G HA3 0.159 4.064 3.960 -0.091 0.000 0.255 54 G C -0.371 174.520 174.900 -0.014 0.000 1.219 54 G CA -0.319 44.797 45.100 0.027 0.000 0.901 54 G HN 0.404 nan 8.290 nan 0.000 0.548 55 T N 1.006 115.506 114.554 -0.090 0.000 2.933 55 T HA 0.176 4.471 4.350 -0.091 0.000 0.306 55 T C 0.901 175.664 174.700 0.105 0.000 1.045 55 T CA 0.388 62.396 62.100 -0.153 0.000 1.143 55 T CB 0.195 68.800 68.868 -0.437 0.000 1.003 55 T HN 0.501 nan 8.240 nan 0.000 0.540 56 T N 4.626 119.253 114.554 0.122 0.000 2.934 56 T HA 0.096 4.391 4.350 -0.091 0.000 0.306 56 T C 0.801 175.699 174.700 0.330 0.000 1.042 56 T CA -0.410 61.826 62.100 0.226 0.000 1.145 56 T CB 0.121 69.144 68.868 0.258 0.000 0.982 56 T HN 0.601 nan 8.240 nan 0.000 0.544 57 K N 3.199 123.739 120.400 0.233 0.000 2.550 57 K HA -0.004 4.262 4.320 -0.091 0.000 0.280 57 K C 0.275 176.966 176.600 0.150 0.000 0.987 57 K CA -0.057 56.323 56.287 0.155 0.000 1.048 57 K CB 0.229 32.765 32.500 0.061 0.000 0.879 57 K HN 0.649 nan 8.250 nan 0.000 0.491 58 R N 0.610 121.174 120.500 0.107 0.000 3.875 58 R HA -0.243 4.042 4.340 -0.091 0.000 0.321 58 R C 0.644 176.995 176.300 0.085 0.000 1.196 58 R CA 0.791 56.925 56.100 0.057 0.000 0.868 58 R CB -2.372 27.923 30.300 -0.008 0.000 1.333 58 R HN 0.795 nan 8.270 nan 0.000 0.522 59 F N 2.026 122.031 119.950 0.090 0.000 2.045 59 F HA -0.179 4.288 4.527 -0.100 0.000 0.297 59 F C -0.650 175.002 175.800 -0.247 0.000 1.114 59 F CA 2.253 60.251 58.000 -0.005 0.000 1.207 59 F CB -0.813 38.251 39.000 0.106 0.000 0.964 59 F HN 0.013 nan 8.300 nan 0.000 0.486 60 P HA -0.161 nan 4.420 nan 0.000 0.215 60 P C 1.268 178.006 177.300 -0.938 0.000 1.157 60 P CA 2.231 64.685 63.100 -1.076 0.000 0.868 60 P CB -0.063 31.358 31.700 -0.465 0.000 0.788 61 E N -1.179 118.733 120.200 -0.481 0.000 2.110 61 E HA -0.123 4.172 4.350 -0.091 0.000 0.193 61 E C 1.971 178.366 176.600 -0.342 0.000 0.988 61 E CA 1.590 57.780 56.400 -0.349 0.000 0.804 61 E CB -1.168 28.417 29.700 -0.193 0.000 0.745 61 E HN 0.214 nan 8.360 nan 0.000 0.458 62 T N 0.101 114.447 114.554 -0.347 0.000 2.737 62 T HA -0.096 4.200 4.350 -0.091 0.000 0.265 62 T C 2.018 176.496 174.700 -0.370 0.000 1.038 62 T CA 1.042 62.972 62.100 -0.283 0.000 1.144 62 T CB -0.239 68.511 68.868 -0.196 0.000 0.866 62 T HN -0.035 nan 8.240 nan 0.000 0.434 63 V N 1.424 120.963 119.914 -0.626 0.000 2.295 63 V HA -0.117 3.948 4.120 -0.091 0.000 0.246 63 V C 2.431 178.314 176.094 -0.351 0.000 1.049 63 V CA 1.335 63.293 62.300 -0.571 0.000 1.024 63 V CB -0.628 30.659 31.823 -0.893 0.000 0.648 63 V HN 0.301 nan 8.190 nan 0.000 0.447 64 L N 0.454 121.405 121.223 -0.453 0.000 2.042 64 L HA -0.132 4.154 4.340 -0.091 0.000 0.210 64 L C 2.443 179.234 176.870 -0.133 0.000 1.076 64 L CA 2.345 57.026 54.840 -0.265 0.000 0.749 64 L CB -0.809 41.039 42.059 -0.351 0.000 0.893 64 L HN 0.264 nan 8.230 nan 0.000 0.432 65 A N -0.953 121.780 122.820 -0.145 0.000 1.930 65 A HA -0.172 4.094 4.320 -0.091 0.000 0.217 65 A C 2.399 179.996 177.584 0.021 0.000 1.175 65 A CA 1.416 53.416 52.037 -0.061 0.000 0.627 65 A CB -0.458 18.497 19.000 -0.075 0.000 0.815 65 A HN 0.436 nan 8.150 nan 0.000 0.443 66 R N -1.237 119.269 120.500 0.010 0.000 2.081 66 R HA -0.143 4.142 4.340 -0.091 0.000 0.235 66 R C 2.354 178.836 176.300 0.303 0.000 1.131 66 R CA 1.413 57.613 56.100 0.166 0.000 0.960 66 R CB -0.822 29.453 30.300 -0.042 0.000 0.856 66 R HN 0.656 nan 8.270 nan 0.000 0.436 67 c N 0.390 119.079 118.600 0.148 0.000 2.453 67 c HA -0.057 4.458 4.570 -0.091 0.000 0.277 67 c C 2.628 176.809 174.090 0.151 0.000 1.262 67 c CA 0.604 57.025 56.329 0.153 0.000 1.718 67 c CB -0.725 41.836 42.510 0.085 0.000 2.031 67 c HN 0.276 nan 8.230 nan 0.000 0.480 68 V N 1.474 121.445 119.914 0.095 0.000 2.255 68 V HA -0.259 3.806 4.120 -0.091 0.000 0.247 68 V C 2.648 178.798 176.094 0.093 0.000 1.051 68 V CA 2.492 64.835 62.300 0.071 0.000 1.018 68 V CB -0.916 30.928 31.823 0.034 0.000 0.641 68 V HN 0.610 nan 8.190 nan 0.000 0.445 69 K N -0.975 119.501 120.400 0.127 0.000 2.032 69 K HA -0.256 4.010 4.320 -0.091 0.000 0.209 69 K C 2.277 178.930 176.600 0.089 0.000 1.048 69 K CA 2.170 58.526 56.287 0.117 0.000 0.927 69 K CB -0.393 32.215 32.500 0.181 0.000 0.712 69 K HN 0.515 nan 8.250 nan 0.000 0.441 70 Y N 1.657 121.973 120.300 0.028 0.000 2.128 70 Y HA -0.274 4.222 4.550 -0.090 0.000 0.284 70 Y C 2.497 178.435 175.900 0.063 0.000 1.154 70 Y CA 2.682 60.749 58.100 -0.055 0.000 1.149 70 Y CB -0.518 37.867 38.460 -0.126 0.000 0.976 70 Y HN 0.320 nan 8.280 nan 0.000 0.505 71 T N -2.700 111.983 114.554 0.215 0.000 2.995 71 T HA -0.104 4.191 4.350 -0.091 0.000 0.269 71 T C 1.539 176.259 174.700 0.033 0.000 1.091 71 T CA 1.359 63.538 62.100 0.131 0.000 1.128 71 T CB -0.319 68.606 68.868 0.096 0.000 0.891 71 T HN 0.472 nan 8.240 nan 0.000 0.492 72 E N 0.799 121.006 120.200 0.011 0.000 2.072 72 E HA 0.034 4.330 4.350 -0.091 0.000 0.191 72 E C 2.114 178.660 176.600 -0.091 0.000 0.985 72 E CA 1.050 57.434 56.400 -0.027 0.000 0.801 72 E CB -0.185 29.505 29.700 -0.017 0.000 0.750 72 E HN 0.537 nan 8.360 nan 0.000 0.452 73 I N 0.143 120.612 120.570 -0.168 0.000 2.286 73 I HA -0.160 3.956 4.170 -0.091 0.000 0.245 73 I C 0.437 176.298 176.117 -0.426 0.000 1.104 73 I CA 0.830 61.931 61.300 -0.332 0.000 1.397 73 I CB -0.122 37.593 38.000 -0.474 0.000 1.072 73 I HN 0.041 nan 8.210 nan 0.000 0.417 74 H N 1.953 120.849 119.070 -0.290 0.000 2.640 74 H HA 0.143 4.647 4.556 -0.087 0.000 0.297 74 H C -1.570 173.706 175.328 -0.086 0.000 1.073 74 H CA -1.781 54.132 56.048 -0.226 0.000 1.305 74 H CB 0.618 30.142 29.762 -0.397 0.000 1.404 74 H HN -0.002 nan 8.280 nan 0.000 0.459 75 P HA -0.211 nan 4.420 nan 0.000 0.220 75 P C 1.142 178.499 177.300 0.095 0.000 1.148 75 P CA 1.108 64.236 63.100 0.047 0.000 0.803 75 P CB 0.567 32.285 31.700 0.029 0.000 0.782 76 E N -0.394 119.882 120.200 0.127 0.000 2.152 76 E HA -0.089 4.206 4.350 -0.091 0.000 0.192 76 E C 1.290 178.021 176.600 0.217 0.000 0.983 76 E CA 0.984 57.481 56.400 0.162 0.000 0.818 76 E CB -0.663 29.122 29.700 0.142 0.000 0.758 76 E HN 0.178 nan 8.360 nan 0.000 0.467 77 M N 1.841 121.527 119.600 0.142 0.000 2.551 77 M HA 0.152 4.577 4.480 -0.091 0.000 0.252 77 M C 1.636 177.881 176.300 -0.091 0.000 1.219 77 M CA 0.229 55.531 55.300 0.004 0.000 0.978 77 M CB -0.351 32.344 32.600 0.158 0.000 1.533 77 M HN 0.193 nan 8.290 nan 0.000 0.474 78 R N 0.246 120.751 120.500 0.008 0.000 2.276 78 R HA -0.042 4.244 4.340 -0.091 0.000 0.203 78 R C 1.486 177.788 176.300 0.004 0.000 1.017 78 R CA 0.950 57.057 56.100 0.012 0.000 1.010 78 R CB -0.726 29.602 30.300 0.047 0.000 0.900 78 R HN 0.489 nan 8.270 nan 0.000 0.469 79 H N -0.216 118.887 119.070 0.055 0.000 2.548 79 H HA 0.169 4.670 4.556 -0.091 0.000 0.268 79 H C 0.097 175.453 175.328 0.048 0.000 0.975 79 H CA -0.098 55.977 56.048 0.045 0.000 1.195 79 H CB -0.198 29.587 29.762 0.039 0.000 1.397 79 H HN -0.043 nan 8.280 nan 0.000 0.572 80 V N 2.765 122.475 119.914 -0.340 0.000 2.614 80 V HA -0.017 4.048 4.120 -0.091 0.000 0.291 80 V C 0.494 176.570 176.094 -0.029 0.000 1.049 80 V CA -0.279 61.906 62.300 -0.192 0.000 1.038 80 V CB 1.618 33.294 31.823 -0.245 0.000 0.980 80 V HN 0.335 nan 8.190 nan 0.000 0.481 81 D N 3.200 123.613 120.400 0.021 0.000 2.359 81 D HA 0.158 4.743 4.640 -0.091 0.000 0.230 81 D C 0.702 177.034 176.300 0.053 0.000 1.118 81 D CA -0.307 53.717 54.000 0.041 0.000 0.844 81 D CB 1.558 42.389 40.800 0.052 0.000 1.059 81 D HN 0.595 nan 8.370 nan 0.000 0.493 82 c N 2.934 121.567 118.600 0.055 0.000 2.435 82 c HA -0.102 4.413 4.570 -0.091 0.000 0.279 82 c C 2.398 176.558 174.090 0.117 0.000 1.321 82 c CA 0.354 56.729 56.329 0.075 0.000 1.752 82 c CB -0.555 41.989 42.510 0.057 0.000 1.959 82 c HN 0.690 nan 8.230 nan 0.000 0.500 83 Q N 1.391 121.254 119.800 0.105 0.000 2.084 83 Q HA -0.126 4.159 4.340 -0.091 0.000 0.202 83 Q C 2.272 178.361 176.000 0.149 0.000 0.978 83 Q CA 2.139 58.031 55.803 0.147 0.000 0.844 83 Q CB -0.412 28.389 28.738 0.104 0.000 0.898 83 Q HN 0.581 nan 8.270 nan 0.000 0.426 84 S N -0.827 114.932 115.700 0.098 0.000 2.359 84 S HA -0.153 4.262 4.470 -0.091 0.000 0.224 84 S C 1.906 176.556 174.600 0.082 0.000 1.035 84 S CA 1.334 59.577 58.200 0.072 0.000 1.018 84 S CB -0.507 62.727 63.200 0.057 0.000 0.876 84 S HN 0.292 nan 8.310 nan 0.000 0.448 85 V N 1.467 121.447 119.914 0.110 0.000 2.282 85 V HA -0.237 3.828 4.120 -0.091 0.000 0.249 85 V C 1.927 178.156 176.094 0.225 0.000 1.057 85 V CA 1.930 64.313 62.300 0.139 0.000 1.032 85 V CB -0.804 31.097 31.823 0.130 0.000 0.645 85 V HN 0.736 nan 8.190 nan 0.000 0.447 86 W N 1.147 122.480 121.300 0.054 0.000 2.335 86 W HA -0.219 4.383 4.660 -0.097 0.000 0.311 86 W C 2.127 178.680 176.519 0.056 0.000 1.213 86 W CA 1.881 59.247 57.345 0.035 0.000 1.274 86 W CB -0.204 29.231 29.460 -0.042 0.000 1.148 86 W HN 0.334 nan 8.180 nan 0.000 0.498 87 D N 0.638 120.937 120.400 -0.170 0.000 2.144 87 D HA -0.137 4.448 4.640 -0.091 0.000 0.199 87 D C 2.377 178.540 176.300 -0.229 0.000 0.984 87 D CA 1.957 55.781 54.000 -0.295 0.000 0.834 87 D CB -0.747 39.987 40.800 -0.111 0.000 0.955 87 D HN 0.201 nan 8.370 nan 0.000 0.465 88 A N 0.358 123.130 122.820 -0.080 0.000 1.902 88 A HA -0.172 4.094 4.320 -0.091 0.000 0.217 88 A C 2.070 179.668 177.584 0.023 0.000 1.181 88 A CA 0.839 52.860 52.037 -0.027 0.000 0.623 88 A CB -0.826 18.189 19.000 0.025 0.000 0.818 88 A HN 0.172 nan 8.150 nan 0.000 0.443 89 F N 0.624 120.502 119.950 -0.120 0.000 2.075 89 F HA -0.093 4.378 4.527 -0.093 0.000 0.297 89 F C 2.180 177.877 175.800 -0.172 0.000 1.113 89 F CA 1.889 59.868 58.000 -0.035 0.000 1.218 89 F CB -0.595 38.397 39.000 -0.013 0.000 0.984 89 F HN 0.197 nan 8.300 nan 0.000 0.472 90 K N -0.290 119.863 120.400 -0.413 0.000 2.063 90 K HA -0.140 4.126 4.320 -0.091 0.000 0.208 90 K C 2.282 178.469 176.600 -0.688 0.000 1.048 90 K CA 1.299 57.061 56.287 -0.875 0.000 0.928 90 K CB -0.848 30.929 32.500 -1.206 0.000 0.713 90 K HN 0.406 nan 8.250 nan 0.000 0.442 91 G N 0.235 108.797 108.800 -0.397 0.000 2.462 91 G HA2 -0.272 3.633 3.960 -0.091 0.000 0.220 91 G HA3 -0.272 3.633 3.960 -0.091 0.000 0.220 91 G C 1.436 176.206 174.900 -0.218 0.000 1.121 91 G CA 0.949 45.886 45.100 -0.272 0.000 0.758 91 G HN 0.422 nan 8.290 nan 0.000 0.559 92 A N 0.225 122.943 122.820 -0.169 0.000 2.015 92 A HA 0.268 4.534 4.320 -0.091 0.000 0.219 92 A C 1.875 179.410 177.584 -0.082 0.000 1.163 92 A CA 1.582 53.482 52.037 -0.228 0.000 0.646 92 A CB -0.285 18.393 19.000 -0.536 0.000 0.806 92 A HN 0.904 nan 8.150 nan 0.000 0.448 93 F N -3.407 116.500 119.950 -0.071 0.000 2.912 93 F HA 0.478 4.953 4.527 -0.086 0.000 0.357 93 F C -0.021 175.789 175.800 0.017 0.000 1.003 93 F CA -1.201 56.809 58.000 0.017 0.000 1.132 93 F CB 0.244 39.350 39.000 0.177 0.000 1.055 93 F HN -0.187 nan 8.300 nan 0.000 0.572 94 I N 2.681 122.866 120.570 -0.642 0.000 2.648 94 I HA 0.040 4.156 4.170 -0.091 0.000 0.284 94 I C 1.163 177.181 176.117 -0.164 0.000 1.153 94 I CA 0.588 61.646 61.300 -0.403 0.000 1.426 94 I CB 0.167 37.882 38.000 -0.475 0.000 1.381 94 I HN 0.512 nan 8.210 nan 0.000 0.571 95 S N 3.129 118.777 115.700 -0.086 0.000 3.476 95 S HA -0.195 4.221 4.470 -0.091 0.000 0.309 95 S C 0.242 174.856 174.600 0.023 0.000 1.222 95 S CA 0.965 59.116 58.200 -0.081 0.000 0.922 95 S CB -1.020 62.106 63.200 -0.124 0.000 1.023 95 S HN 0.679 nan 8.310 nan 0.000 0.591 96 K N 0.834 121.312 120.400 0.129 0.000 2.259 96 K HA 0.383 4.649 4.320 -0.091 0.000 0.249 96 K C -0.138 176.675 176.600 0.355 0.000 0.942 96 K CA -0.897 55.556 56.287 0.277 0.000 0.816 96 K CB 0.947 33.546 32.500 0.165 0.000 1.155 96 K HN 0.240 nan 8.250 nan 0.000 0.428 97 H N 4.632 123.904 119.070 0.335 0.000 2.929 97 H HA 0.034 4.535 4.556 -0.092 0.000 0.317 97 H C -1.787 173.595 175.328 0.091 0.000 1.031 97 H CA -1.256 54.914 56.048 0.203 0.000 1.466 97 H CB 1.137 30.877 29.762 -0.038 0.000 1.482 97 H HN 0.357 nan 8.280 nan 0.000 0.561 98 P HA 0.002 nan 4.420 nan 0.000 0.247 98 P C 0.503 177.734 177.300 -0.114 0.000 1.225 98 P CA 0.334 63.387 63.100 -0.080 0.000 0.768 98 P CB -0.128 31.411 31.700 -0.269 0.000 1.020 99 c N -0.830 117.878 118.600 0.179 0.000 2.884 99 c HA 0.274 4.790 4.570 -0.091 0.000 0.287 99 c C 1.024 175.117 174.090 0.006 0.000 1.310 99 c CA 0.114 56.458 56.329 0.025 0.000 1.725 99 c CB -1.303 41.225 42.510 0.031 0.000 2.060 99 c HN 0.162 nan 8.230 nan 0.000 0.618 100 D N 0.764 121.199 120.400 0.060 0.000 2.908 100 D HA 0.233 4.818 4.640 -0.091 0.000 0.361 100 D C -0.085 176.239 176.300 0.040 0.000 1.416 100 D CA -0.004 53.996 54.000 0.001 0.000 0.796 100 D CB -0.066 40.695 40.800 -0.065 0.000 1.185 100 D HN 0.067 nan 8.370 nan 0.000 0.451 101 I N 1.381 121.988 120.570 0.061 0.000 2.472 101 I HA 0.295 4.410 4.170 -0.091 0.000 0.290 101 I C 1.190 177.363 176.117 0.092 0.000 1.016 101 I CA -0.215 61.137 61.300 0.087 0.000 1.348 101 I CB 1.005 39.088 38.000 0.139 0.000 1.417 101 I HN 0.109 nan 8.210 nan 0.000 0.521 102 T N 1.295 115.900 114.554 0.086 0.000 2.907 102 T HA 0.398 4.693 4.350 -0.091 0.000 0.290 102 T C 0.801 175.590 174.700 0.149 0.000 1.066 102 T CA -0.731 61.426 62.100 0.095 0.000 1.012 102 T CB 2.152 71.052 68.868 0.053 0.000 1.184 102 T HN 0.535 nan 8.240 nan 0.000 0.522 103 E N 0.719 121.004 120.200 0.140 0.000 2.153 103 E HA -0.157 4.138 4.350 -0.091 0.000 0.194 103 E C 1.565 178.246 176.600 0.135 0.000 0.988 103 E CA 1.136 57.637 56.400 0.167 0.000 0.811 103 E CB -0.177 29.581 29.700 0.096 0.000 0.746 103 E HN 0.769 nan 8.360 nan 0.000 0.466 104 E N 1.346 121.592 120.200 0.077 0.000 2.118 104 E HA -0.172 4.124 4.350 -0.091 0.000 0.195 104 E C 1.693 178.309 176.600 0.026 0.000 0.992 104 E CA 1.193 57.621 56.400 0.045 0.000 0.804 104 E CB -0.074 29.642 29.700 0.026 0.000 0.741 104 E HN 0.216 nan 8.360 nan 0.000 0.458 105 D N -0.492 119.906 120.400 -0.004 0.000 2.178 105 D HA -0.155 4.430 4.640 -0.091 0.000 0.201 105 D C 1.035 177.225 176.300 -0.184 0.000 0.980 105 D CA 1.071 55.001 54.000 -0.117 0.000 0.842 105 D CB -0.073 40.608 40.800 -0.199 0.000 0.948 105 D HN 0.376 nan 8.370 nan 0.000 0.472 106 Y N 0.560 120.896 120.300 0.060 0.000 2.466 106 Y HA 0.048 4.555 4.550 -0.071 0.000 0.272 106 Y C 2.299 178.192 175.900 -0.010 0.000 1.169 106 Y CA -0.200 57.919 58.100 0.033 0.000 1.285 106 Y CB 0.388 38.863 38.460 0.026 0.000 1.078 106 Y HN -0.186 nan 8.280 nan 0.000 0.523 107 Q N 0.542 120.404 119.800 0.102 0.000 2.061 107 Q HA -0.143 4.143 4.340 -0.091 0.000 0.204 107 Q C -0.613 175.411 176.000 0.041 0.000 0.984 107 Q CA 1.634 57.471 55.803 0.057 0.000 0.846 107 Q CB -1.530 27.229 28.738 0.034 0.000 0.902 107 Q HN 0.386 nan 8.270 nan 0.000 0.421 108 P HA -0.153 nan 4.420 nan 0.000 0.215 108 P C 1.549 178.867 177.300 0.030 0.000 1.153 108 P CA 0.839 63.951 63.100 0.020 0.000 0.853 108 P CB -0.140 31.561 31.700 0.002 0.000 0.788 109 L N -1.147 120.106 121.223 0.050 0.000 2.046 109 L HA -0.141 4.145 4.340 -0.091 0.000 0.208 109 L C 2.176 179.051 176.870 0.009 0.000 1.077 109 L CA 2.010 56.872 54.840 0.037 0.000 0.747 109 L CB -1.243 40.846 42.059 0.050 0.000 0.896 109 L HN -0.114 nan 8.230 nan 0.000 0.432 110 M N -0.918 118.689 119.600 0.011 0.000 2.159 110 M HA -0.227 4.198 4.480 -0.091 0.000 0.263 110 M C 2.182 178.481 176.300 -0.002 0.000 1.063 110 M CA 1.657 56.944 55.300 -0.022 0.000 1.110 110 M CB -0.973 31.614 32.600 -0.021 0.000 1.374 110 M HN 0.257 nan 8.290 nan 0.000 0.411 111 K N 0.953 121.361 120.400 0.013 0.000 1.991 111 K HA -0.083 4.182 4.320 -0.091 0.000 0.212 111 K C 2.068 178.689 176.600 0.035 0.000 1.049 111 K CA 1.216 57.516 56.287 0.021 0.000 0.932 111 K CB -0.414 32.099 32.500 0.022 0.000 0.717 111 K HN 0.299 nan 8.250 nan 0.000 0.441 112 L N 0.074 121.319 121.223 0.037 0.000 2.191 112 L HA -0.112 4.174 4.340 -0.091 0.000 0.212 112 L C 2.172 179.072 176.870 0.050 0.000 1.103 112 L CA 1.143 56.015 54.840 0.053 0.000 0.769 112 L CB -0.454 41.633 42.059 0.047 0.000 0.908 112 L HN 0.357 nan 8.230 nan 0.000 0.438 113 G N -1.110 107.701 108.800 0.018 0.000 3.141 113 G HA2 0.007 3.912 3.960 -0.091 0.000 0.218 113 G HA3 0.007 3.912 3.960 -0.091 0.000 0.218 113 G C 0.503 175.405 174.900 0.003 0.000 1.170 113 G CA -0.195 44.899 45.100 -0.010 0.000 0.769 113 G HN 0.165 nan 8.290 nan 0.000 0.546 114 T N 0.688 115.264 114.554 0.036 0.000 2.905 114 T HA 0.251 4.547 4.350 -0.091 0.000 0.299 114 T C -0.110 174.631 174.700 0.069 0.000 1.024 114 T CA 0.644 62.770 62.100 0.043 0.000 1.151 114 T CB 1.003 69.900 68.868 0.048 0.000 0.987 114 T HN 0.437 nan 8.240 nan 0.000 0.535 115 Q N 1.883 121.712 119.800 0.048 0.000 2.281 115 Q HA 0.280 4.565 4.340 -0.091 0.000 0.263 115 Q C -1.368 174.650 176.000 0.030 0.000 0.989 115 Q CA -0.605 55.230 55.803 0.054 0.000 0.852 115 Q CB 1.464 30.222 28.738 0.034 0.000 1.337 115 Q HN 0.612 nan 8.270 nan 0.000 0.418 116 T N 2.878 117.446 114.554 0.023 0.000 2.761 116 T HA 0.399 4.694 4.350 -0.091 0.000 0.296 116 T C -0.157 174.512 174.700 -0.052 0.000 0.934 116 T CA -0.351 61.746 62.100 -0.006 0.000 1.091 116 T CB 0.651 69.519 68.868 0.000 0.000 0.896 116 T HN 0.442 nan 8.240 nan 0.000 0.515 117 V N 2.645 122.505 119.914 -0.089 0.000 2.715 117 V HA 0.710 4.776 4.120 -0.091 0.000 0.310 117 V C -2.805 173.179 176.094 -0.183 0.000 1.054 117 V CA -2.949 59.210 62.300 -0.236 0.000 0.928 117 V CB 1.429 33.060 31.823 -0.319 0.000 1.007 117 V HN 0.534 nan 8.190 nan 0.000 0.437 118 P HA 0.169 nan 4.420 nan 0.000 0.261 118 P C 1.053 178.350 177.300 -0.006 0.000 1.203 118 P CA 0.120 63.204 63.100 -0.026 0.000 0.767 118 P CB 0.173 31.946 31.700 0.122 0.000 0.785 119 c N 1.680 120.272 118.600 -0.012 0.000 2.419 119 c HA -0.080 4.436 4.570 -0.091 0.000 0.283 119 c C 1.542 175.632 174.090 -0.000 0.000 1.373 119 c CA 0.685 56.995 56.329 -0.033 0.000 1.781 119 c CB -1.449 41.039 42.510 -0.038 0.000 1.886 119 c HN 0.566 nan 8.230 nan 0.000 0.520 120 N N 0.493 119.225 118.700 0.055 0.000 2.280 120 N HA 0.038 4.724 4.740 -0.091 0.000 0.192 120 N C 0.574 176.173 175.510 0.148 0.000 1.109 120 N CA 0.110 53.207 53.050 0.078 0.000 0.855 120 N CB -0.487 38.046 38.487 0.076 0.000 0.974 120 N HN 0.636 nan 8.380 nan 0.000 0.482 121 K N 0.731 121.254 120.400 0.205 0.000 2.726 121 K HA 0.383 4.649 4.320 -0.091 0.000 0.209 121 K C -0.267 176.561 176.600 0.380 0.000 1.082 121 K CA -0.217 56.258 56.287 0.314 0.000 1.081 121 K CB 0.888 33.642 32.500 0.423 0.000 0.830 121 K HN 0.111 nan 8.250 nan 0.000 0.470 122 I N 1.907 122.616 120.570 0.232 0.000 2.396 122 I HA 0.144 4.260 4.170 -0.091 0.000 0.292 122 I C -0.621 175.622 176.117 0.210 0.000 0.999 122 I CA -1.003 60.415 61.300 0.197 0.000 1.310 122 I CB 1.032 38.953 38.000 -0.132 0.000 1.404 122 I HN -0.004 nan 8.210 nan 0.000 0.496 123 L N 8.215 129.624 121.223 0.310 0.000 2.316 123 L HA 0.490 4.775 4.340 -0.091 0.000 0.280 123 L C -0.638 176.417 176.870 0.308 0.000 1.006 123 L CA -0.079 54.896 54.840 0.225 0.000 0.836 123 L CB 0.796 43.014 42.059 0.264 0.000 1.221 123 L HN 0.422 nan 8.230 nan 0.000 0.418 124 L N 4.863 126.176 121.223 0.150 0.000 2.454 124 L HA 0.590 4.875 4.340 -0.091 0.000 0.256 124 L C -0.538 176.357 176.870 0.043 0.000 1.136 124 L CA -0.562 54.342 54.840 0.107 0.000 0.804 124 L CB 1.088 43.161 42.059 0.023 0.000 1.181 124 L HN 0.699 nan 8.230 nan 0.000 0.469 125 W N -0.076 121.125 121.300 -0.166 0.000 3.146 125 W HA 0.579 5.236 4.660 -0.006 0.000 0.319 125 W C -1.716 174.678 176.519 -0.208 0.000 1.258 125 W CA -0.889 56.315 57.345 -0.235 0.000 1.189 125 W CB 1.449 30.808 29.460 -0.168 0.000 1.412 125 W HN 0.409 nan 8.180 nan 0.000 0.567 126 S N 1.593 117.335 115.700 0.070 0.000 2.720 126 S HA 0.496 4.911 4.470 -0.091 0.000 0.278 126 S C -0.017 174.701 174.600 0.197 0.000 1.172 126 S CA -0.386 57.815 58.200 0.001 0.000 1.019 126 S CB 0.688 63.867 63.200 -0.035 0.000 1.049 126 S HN 0.629 nan 8.310 nan 0.000 0.483 127 R N 1.385 122.056 120.500 0.286 0.000 3.953 127 R HA -0.176 4.109 4.340 -0.091 0.000 0.340 127 R C -0.243 176.167 176.300 0.184 0.000 1.195 127 R CA 1.241 57.475 56.100 0.223 0.000 0.929 127 R CB -2.140 28.213 30.300 0.089 0.000 1.402 127 R HN 0.598 nan 8.270 nan 0.000 0.540 128 I N -0.596 120.105 120.570 0.220 0.000 2.900 128 I HA 0.190 4.305 4.170 -0.091 0.000 0.331 128 I C 1.218 177.178 176.117 -0.262 0.000 1.427 128 I CA -0.384 60.922 61.300 0.010 0.000 0.836 128 I CB 0.299 38.313 38.000 0.024 0.000 2.115 128 I HN 0.131 nan 8.210 nan 0.000 0.578 129 K N 0.641 120.788 120.400 -0.421 0.000 2.032 129 K HA -0.212 4.053 4.320 -0.091 0.000 0.209 129 K C 1.258 177.495 176.600 -0.605 0.000 1.048 129 K CA 2.346 58.034 56.287 -0.998 0.000 0.927 129 K CB 0.083 32.259 32.500 -0.540 0.000 0.712 129 K HN 0.490 nan 8.250 nan 0.000 0.441 130 D N 0.451 120.699 120.400 -0.253 0.000 2.092 130 D HA -0.185 4.400 4.640 -0.091 0.000 0.193 130 D C 1.814 178.064 176.300 -0.084 0.000 0.994 130 D CA 1.060 54.997 54.000 -0.104 0.000 0.828 130 D CB 0.008 40.784 40.800 -0.040 0.000 0.963 130 D HN 0.111 nan 8.370 nan 0.000 0.450 131 L N 0.175 121.349 121.223 -0.081 0.000 2.093 131 L HA -0.098 4.187 4.340 -0.091 0.000 0.208 131 L C 2.140 179.020 176.870 0.016 0.000 1.085 131 L CA 1.376 56.223 54.840 0.012 0.000 0.755 131 L CB -0.598 41.485 42.059 0.040 0.000 0.904 131 L HN 0.057 nan 8.230 nan 0.000 0.435 132 A N -0.725 121.976 122.820 -0.198 0.000 1.883 132 A HA -0.260 4.005 4.320 -0.091 0.000 0.217 132 A C 1.973 179.482 177.584 -0.125 0.000 1.186 132 A CA 1.662 53.551 52.037 -0.246 0.000 0.624 132 A CB -0.763 17.824 19.000 -0.688 0.000 0.822 132 A HN 0.583 nan 8.150 nan 0.000 0.444 133 H N -0.676 118.332 119.070 -0.105 0.000 2.403 133 H HA -0.022 4.440 4.556 -0.157 0.000 0.298 133 H C 2.204 177.557 175.328 0.042 0.000 1.059 133 H CA 1.425 57.462 56.048 -0.018 0.000 1.363 133 H CB -0.434 29.287 29.762 -0.068 0.000 1.410 133 H HN 0.664 nan 8.280 nan 0.000 0.528 134 Q N -0.129 119.759 119.800 0.146 0.000 2.112 134 Q HA -0.177 4.109 4.340 -0.091 0.000 0.206 134 Q C 2.142 178.211 176.000 0.117 0.000 0.987 134 Q CA 1.561 57.430 55.803 0.110 0.000 0.858 134 Q CB -0.267 28.526 28.738 0.092 0.000 0.905 134 Q HN 0.357 nan 8.270 nan 0.000 0.420 135 F N 1.247 121.223 119.950 0.044 0.000 2.075 135 F HA -0.243 4.223 4.527 -0.103 0.000 0.297 135 F C 2.515 178.336 175.800 0.035 0.000 1.113 135 F CA 1.891 59.920 58.000 0.048 0.000 1.218 135 F CB -0.369 38.734 39.000 0.171 0.000 0.984 135 F HN 0.083 nan 8.300 nan 0.000 0.472 136 T N -2.231 112.337 114.554 0.023 0.000 3.072 136 T HA -0.095 4.201 4.350 -0.091 0.000 0.266 136 T C 1.652 176.292 174.700 -0.100 0.000 1.127 136 T CA 0.605 62.641 62.100 -0.107 0.000 1.107 136 T CB -0.261 68.679 68.868 0.121 0.000 0.910 136 T HN 0.304 nan 8.240 nan 0.000 0.513 137 Q N 0.477 120.254 119.800 -0.038 0.000 2.230 137 Q HA 0.101 4.386 4.340 -0.091 0.000 0.202 137 Q C 2.312 178.248 176.000 -0.107 0.000 0.963 137 Q CA 0.795 56.575 55.803 -0.039 0.000 0.866 137 Q CB -0.058 28.686 28.738 0.009 0.000 0.931 137 Q HN 0.556 nan 8.270 nan 0.000 0.452 138 V N -0.457 119.349 119.914 -0.179 0.000 2.922 138 V HA -0.014 4.051 4.120 -0.091 0.000 0.242 138 V C 0.921 176.843 176.094 -0.287 0.000 1.094 138 V CA 0.375 62.552 62.300 -0.205 0.000 1.106 138 V CB 0.193 31.902 31.823 -0.191 0.000 0.799 138 V HN 0.142 nan 8.190 nan 0.000 0.474 139 Q N 1.114 120.632 119.800 -0.470 0.000 2.673 139 Q HA 0.218 4.503 4.340 -0.091 0.000 0.224 139 Q C 0.982 176.735 176.000 -0.411 0.000 1.226 139 Q CA 0.024 55.518 55.803 -0.516 0.000 1.019 139 Q CB 0.222 28.386 28.738 -0.957 0.000 1.312 139 Q HN 0.152 nan 8.270 nan 0.000 0.566 140 R N 1.553 121.883 120.500 -0.284 0.000 2.339 140 R HA -0.068 4.218 4.340 -0.091 0.000 0.199 140 R C 0.358 176.441 176.300 -0.362 0.000 1.018 140 R CA 0.591 56.532 56.100 -0.265 0.000 1.036 140 R CB 0.125 30.327 30.300 -0.164 0.000 0.899 140 R HN 0.619 nan 8.270 nan 0.000 0.473 141 D N 0.006 120.209 120.400 -0.328 0.000 2.106 141 D HA -0.015 4.570 4.640 -0.091 0.000 0.203 141 D C 0.595 176.570 176.300 -0.541 0.000 0.977 141 D CA 0.848 54.673 54.000 -0.292 0.000 0.844 141 D CB 0.254 40.985 40.800 -0.115 0.000 1.002 141 D HN -0.030 nan 8.370 nan 0.000 0.461 142 M N 0.156 119.539 119.600 -0.362 0.000 2.242 142 M HA 0.226 4.651 4.480 -0.091 0.000 0.344 142 M C -0.853 175.217 176.300 -0.383 0.000 1.140 142 M CA 0.152 55.345 55.300 -0.178 0.000 1.160 142 M CB 0.879 33.596 32.600 0.196 0.000 1.491 142 M HN -0.097 nan 8.290 nan 0.000 0.459 143 F N -0.113 119.999 119.950 0.270 0.000 2.529 143 F HA 0.412 4.873 4.527 -0.109 0.000 0.320 143 F C 0.631 176.696 175.800 0.442 0.000 1.118 143 F CA -0.895 57.300 58.000 0.326 0.000 0.915 143 F CB 1.737 40.941 39.000 0.341 0.000 1.161 143 F HN 0.515 nan 8.300 nan 0.000 0.445 144 T N -0.536 114.373 114.554 0.592 0.000 2.897 144 T HA 0.320 4.615 4.350 -0.091 0.000 0.278 144 T C 0.800 175.688 174.700 0.314 0.000 0.981 144 T CA -0.716 61.738 62.100 0.590 0.000 0.973 144 T CB 1.178 70.412 68.868 0.610 0.000 1.092 144 T HN 0.580 nan 8.240 nan 0.000 0.543 145 L N 0.474 121.661 121.223 -0.061 0.000 2.131 145 L HA 0.067 4.352 4.340 -0.091 0.000 0.210 145 L C 2.087 178.944 176.870 -0.022 0.000 1.092 145 L CA 1.842 56.298 54.840 -0.640 0.000 0.759 145 L CB -1.232 40.532 42.059 -0.492 0.000 0.903 145 L HN 0.752 nan 8.230 nan 0.000 0.435 146 E N -0.305 120.073 120.200 0.296 0.000 2.516 146 E HA -0.092 4.203 4.350 -0.091 0.000 0.199 146 E C 1.189 177.974 176.600 0.308 0.000 1.069 146 E CA 0.688 57.280 56.400 0.320 0.000 0.876 146 E CB -0.221 29.621 29.700 0.236 0.000 0.843 146 E HN 0.549 nan 8.360 nan 0.000 0.530 147 D N -0.093 120.493 120.400 0.310 0.000 2.349 147 D HA -0.007 4.579 4.640 -0.091 0.000 0.214 147 D C 0.506 176.991 176.300 0.308 0.000 1.063 147 D CA 0.383 54.599 54.000 0.361 0.000 0.847 147 D CB 0.322 41.387 40.800 0.442 0.000 0.933 147 D HN 0.214 nan 8.370 nan 0.000 0.513 148 T N -1.386 113.247 114.554 0.132 0.000 2.902 148 T HA 0.191 4.487 4.350 -0.091 0.000 0.280 148 T C 1.341 175.811 174.700 -0.384 0.000 0.992 148 T CA -0.776 61.297 62.100 -0.044 0.000 1.015 148 T CB 1.967 70.788 68.868 -0.079 0.000 1.044 148 T HN -0.183 nan 8.240 nan 0.000 0.520 149 L N 1.452 122.228 121.223 -0.744 0.000 1.989 149 L HA 0.018 4.304 4.340 -0.091 0.000 0.211 149 L C 2.329 178.974 176.870 -0.374 0.000 1.071 149 L CA 1.674 55.885 54.840 -1.049 0.000 0.749 149 L CB -1.202 40.477 42.059 -0.634 0.000 0.890 149 L HN 0.834 nan 8.230 nan 0.000 0.431 150 L N -0.749 120.354 121.223 -0.200 0.000 2.046 150 L HA -0.108 4.177 4.340 -0.091 0.000 0.208 150 L C 2.551 179.463 176.870 0.070 0.000 1.077 150 L CA 1.262 56.067 54.840 -0.058 0.000 0.747 150 L CB -1.439 40.562 42.059 -0.096 0.000 0.896 150 L HN 0.486 nan 8.230 nan 0.000 0.432 151 G N -1.156 107.688 108.800 0.074 0.000 2.422 151 G HA2 -0.336 3.569 3.960 -0.091 0.000 0.218 151 G HA3 -0.336 3.569 3.960 -0.091 0.000 0.218 151 G C 1.522 176.622 174.900 0.332 0.000 1.146 151 G CA 0.678 45.958 45.100 0.301 0.000 0.769 151 G HN 0.362 nan 8.290 nan 0.000 0.547 152 Y N 0.997 121.325 120.300 0.047 0.000 2.181 152 Y HA -0.024 4.463 4.550 -0.105 0.000 0.288 152 Y C 2.623 178.558 175.900 0.059 0.000 1.146 152 Y CA 1.200 59.333 58.100 0.055 0.000 1.164 152 Y CB -0.099 38.355 38.460 -0.010 0.000 0.982 152 Y HN 0.090 nan 8.280 nan 0.000 0.515 153 L N -0.465 120.805 121.223 0.078 0.000 2.079 153 L HA -0.248 4.038 4.340 -0.091 0.000 0.210 153 L C 2.505 179.356 176.870 -0.031 0.000 1.081 153 L CA 1.428 56.263 54.840 -0.010 0.000 0.752 153 L CB -0.717 41.373 42.059 0.053 0.000 0.896 153 L HN 0.367 nan 8.230 nan 0.000 0.433 154 A N -1.738 121.104 122.820 0.037 0.000 2.169 154 A HA -0.022 4.243 4.320 -0.091 0.000 0.210 154 A C 0.609 178.492 177.584 0.499 0.000 1.168 154 A CA -0.221 51.872 52.037 0.093 0.000 0.813 154 A CB -0.184 18.514 19.000 -0.504 0.000 0.861 154 A HN 0.267 nan 8.150 nan 0.000 0.481 155 D N 1.133 121.802 120.400 0.449 0.000 2.531 155 D HA 0.126 4.712 4.640 -0.091 0.000 0.239 155 D C -0.064 176.414 176.300 0.297 0.000 1.144 155 D CA 1.075 55.341 54.000 0.443 0.000 0.869 155 D CB 0.136 41.070 40.800 0.222 0.000 1.160 155 D HN 0.233 nan 8.370 nan 0.000 0.484 156 D N 1.102 121.678 120.400 0.294 0.000 3.046 156 D HA -0.197 4.388 4.640 -0.091 0.000 0.210 156 D C -0.162 176.279 176.300 0.235 0.000 1.124 156 D CA 0.667 54.787 54.000 0.200 0.000 0.986 156 D CB -1.185 39.687 40.800 0.120 0.000 1.118 156 D HN 0.394 nan 8.370 nan 0.000 0.416 157 L N -0.113 121.332 121.223 0.370 0.000 2.352 157 L HA 0.546 4.831 4.340 -0.091 0.000 0.269 157 L C 0.807 177.908 176.870 0.384 0.000 1.034 157 L CA -0.281 54.812 54.840 0.421 0.000 0.806 157 L CB 1.759 44.173 42.059 0.592 0.000 1.244 157 L HN -0.216 nan 8.230 nan 0.000 0.447 158 T N 0.122 114.802 114.554 0.211 0.000 2.863 158 T HA 0.627 4.922 4.350 -0.091 0.000 0.285 158 T C -1.384 173.172 174.700 -0.240 0.000 1.009 158 T CA -0.427 61.615 62.100 -0.097 0.000 0.989 158 T CB 1.381 70.186 68.868 -0.106 0.000 1.004 158 T HN 0.620 nan 8.240 nan 0.000 0.455 159 W N 1.054 121.974 121.300 -0.633 0.000 3.296 159 W HA 0.681 5.273 4.660 -0.113 0.000 0.314 159 W C -1.276 174.805 176.519 -0.731 0.000 1.238 159 W CA -1.276 55.464 57.345 -1.009 0.000 1.193 159 W CB 0.184 28.551 29.460 -1.822 0.000 1.383 159 W HN 0.990 nan 8.180 nan 0.000 0.545 160 c N 1.215 119.560 118.600 -0.424 0.000 3.307 160 c HA 0.999 5.514 4.570 -0.091 0.000 0.333 160 c C 0.362 174.535 174.090 0.139 0.000 1.291 160 c CA 0.036 56.240 56.329 -0.208 0.000 1.273 160 c CB 1.409 43.774 42.510 -0.242 0.000 1.580 160 c HN 1.501 nan 8.230 nan 0.000 0.481 161 G N 0.121 109.117 108.800 0.327 0.000 2.990 161 G HA2 0.823 4.729 3.960 -0.091 0.000 0.208 161 G HA3 0.823 4.729 3.960 -0.091 0.000 0.208 161 G C -1.236 173.751 174.900 0.144 0.000 1.334 161 G CA -0.558 44.695 45.100 0.255 0.000 1.024 161 G HN 0.962 nan 8.290 nan 0.000 0.574 162 E N -1.202 119.063 120.200 0.108 0.000 2.314 162 E HA 0.298 4.593 4.350 -0.091 0.000 0.272 162 E C -0.492 176.171 176.600 0.104 0.000 0.884 162 E CA -0.807 55.651 56.400 0.096 0.000 0.753 162 E CB 2.666 32.404 29.700 0.064 0.000 1.213 162 E HN 0.257 nan 8.360 nan 0.000 0.432 163 F N 1.794 121.735 119.950 -0.014 0.000 2.456 163 F HA -0.018 4.453 4.527 -0.092 0.000 0.298 163 F C 1.386 177.209 175.800 0.038 0.000 1.104 163 F CA 1.233 59.257 58.000 0.041 0.000 1.435 163 F CB 0.299 39.380 39.000 0.135 0.000 1.078 163 F HN 0.502 nan 8.300 nan 0.000 0.546 164 D N -0.555 119.838 120.400 -0.012 0.000 2.224 164 D HA 0.009 4.594 4.640 -0.091 0.000 0.205 164 D C 0.732 176.968 176.300 -0.107 0.000 0.965 164 D CA 1.167 55.133 54.000 -0.056 0.000 0.852 164 D CB 0.259 41.064 40.800 0.009 0.000 0.947 164 D HN 0.207 nan 8.370 nan 0.000 0.494 165 T N -2.855 111.640 114.554 -0.098 0.000 2.739 165 T HA 0.245 4.540 4.350 -0.091 0.000 0.303 165 T C -0.145 174.512 174.700 -0.072 0.000 1.389 165 T CA -0.237 61.818 62.100 -0.074 0.000 1.001 165 T CB 1.120 69.971 68.868 -0.028 0.000 1.436 165 T HN -0.177 nan 8.240 nan 0.000 0.500 166 S N 0.455 116.120 115.700 -0.058 0.000 2.634 166 S HA 0.353 4.769 4.470 -0.091 0.000 0.221 166 S C 0.372 174.957 174.600 -0.026 0.000 0.952 166 S CA -0.320 57.844 58.200 -0.060 0.000 0.930 166 S CB -0.352 62.809 63.200 -0.065 0.000 0.780 166 S HN 0.494 nan 8.310 nan 0.000 0.498 167 K N 1.062 121.467 120.400 0.008 0.000 2.118 167 K HA 0.442 4.708 4.320 -0.091 0.000 0.264 167 K C -0.268 176.367 176.600 0.059 0.000 1.000 167 K CA -0.545 55.775 56.287 0.055 0.000 0.929 167 K CB 0.862 33.409 32.500 0.078 0.000 1.021 167 K HN 0.251 nan 8.250 nan 0.000 0.463 168 I N 2.176 122.793 120.570 0.080 0.000 2.529 168 I HA -0.045 4.071 4.170 -0.091 0.000 0.284 168 I C 0.454 176.479 176.117 -0.153 0.000 1.082 168 I CA -0.289 60.993 61.300 -0.030 0.000 1.406 168 I CB 0.484 38.409 38.000 -0.126 0.000 1.405 168 I HN 0.489 nan 8.210 nan 0.000 0.548 169 N N 5.966 124.580 118.700 -0.144 0.000 2.469 169 N HA 0.104 4.790 4.740 -0.091 0.000 0.239 169 N C -0.112 175.294 175.510 -0.173 0.000 1.053 169 N CA 0.051 53.062 53.050 -0.065 0.000 0.937 169 N CB 0.358 38.873 38.487 0.046 0.000 1.163 169 N HN 0.366 nan 8.380 nan 0.000 0.509 170 Y N 1.088 121.433 120.300 0.075 0.000 2.466 170 Y HA 0.137 4.632 4.550 -0.091 0.000 0.272 170 Y C 1.829 177.759 175.900 0.050 0.000 1.169 170 Y CA 0.020 58.157 58.100 0.061 0.000 1.285 170 Y CB 0.563 39.062 38.460 0.066 0.000 1.078 170 Y HN 0.469 nan 8.280 nan 0.000 0.523 171 Q N 0.122 120.012 119.800 0.150 0.000 2.134 171 Q HA 0.106 4.391 4.340 -0.091 0.000 0.195 171 Q C 0.652 176.703 176.000 0.086 0.000 0.958 171 Q CA 1.046 56.910 55.803 0.101 0.000 0.840 171 Q CB 0.245 29.017 28.738 0.058 0.000 0.918 171 Q HN 0.390 nan 8.270 nan 0.000 0.467 172 S N -1.659 114.106 115.700 0.109 0.000 2.565 172 S HA 0.628 5.043 4.470 -0.091 0.000 0.269 172 S C -0.889 173.844 174.600 0.221 0.000 1.153 172 S CA -0.998 57.294 58.200 0.154 0.000 0.835 172 S CB 1.653 64.957 63.200 0.173 0.000 1.122 172 S HN 0.175 nan 8.310 nan 0.000 0.462 173 c N 1.579 120.252 118.600 0.122 0.000 2.898 173 c HA 0.750 5.265 4.570 -0.091 0.000 0.304 173 c C -2.758 171.209 174.090 -0.204 0.000 1.237 173 c CA -1.361 54.906 56.329 -0.104 0.000 1.529 173 c CB 1.675 44.056 42.510 -0.215 0.000 2.021 173 c HN 0.757 nan 8.230 nan 0.000 0.474 174 P HA 0.081 nan 4.420 nan 0.000 0.264 174 P C -0.891 176.299 177.300 -0.183 0.000 1.193 174 P CA 0.541 63.345 63.100 -0.493 0.000 0.763 174 P CB 0.292 31.542 31.700 -0.751 0.000 0.810 175 D N 2.676 123.048 120.400 -0.047 0.000 2.308 175 D HA -0.010 4.576 4.640 -0.091 0.000 0.251 175 D C 0.942 177.266 176.300 0.040 0.000 1.127 175 D CA -0.435 53.582 54.000 0.027 0.000 0.876 175 D CB 0.335 41.171 40.800 0.060 0.000 1.176 175 D HN 0.392 nan 8.370 nan 0.000 0.446 176 W N 5.756 127.012 121.300 -0.074 0.000 2.342 176 W HA -0.168 4.453 4.660 -0.065 0.000 0.297 176 W C 0.905 177.400 176.519 -0.041 0.000 1.213 176 W CA 0.927 58.233 57.345 -0.065 0.000 1.251 176 W CB 0.021 29.448 29.460 -0.055 0.000 1.136 176 W HN 0.494 nan 8.180 nan 0.000 0.526 177 R N 0.278 120.834 120.500 0.094 0.000 2.057 177 R HA -0.058 4.227 4.340 -0.091 0.000 0.224 177 R C 2.247 178.516 176.300 -0.050 0.000 1.136 177 R CA 1.253 57.364 56.100 0.019 0.000 0.968 177 R CB -0.330 30.062 30.300 0.154 0.000 0.863 177 R HN -0.004 nan 8.270 nan 0.000 0.433 178 K N -0.011 120.390 120.400 0.002 0.000 2.228 178 K HA -0.020 4.245 4.320 -0.091 0.000 0.202 178 K C 1.154 177.763 176.600 0.014 0.000 1.051 178 K CA 1.028 57.324 56.287 0.013 0.000 0.960 178 K CB 0.241 32.770 32.500 0.047 0.000 0.743 178 K HN 0.149 nan 8.250 nan 0.000 0.458 179 D N -1.190 119.204 120.400 -0.010 0.000 3.161 179 D HA 0.134 4.720 4.640 -0.091 0.000 0.287 179 D C 0.252 176.500 176.300 -0.088 0.000 1.343 179 D CA 0.757 54.770 54.000 0.023 0.000 1.070 179 D CB 0.539 41.381 40.800 0.070 0.000 1.188 179 D HN 0.274 nan 8.370 nan 0.000 0.409 180 c N -0.059 118.418 118.600 -0.206 0.000 3.247 180 c HA 0.463 4.978 4.570 -0.091 0.000 0.375 180 c C 1.528 175.387 174.090 -0.386 0.000 1.102 180 c CA -0.376 55.786 56.329 -0.278 0.000 1.227 180 c CB 0.913 43.299 42.510 -0.205 0.000 1.586 180 c HN 0.289 nan 8.230 nan 0.000 0.544 181 S N 0.952 116.310 115.700 -0.570 0.000 2.406 181 S HA -0.089 4.327 4.470 -0.091 0.000 0.228 181 S C 0.604 175.126 174.600 -0.130 0.000 1.020 181 S CA 1.130 58.866 58.200 -0.773 0.000 0.965 181 S CB -0.515 61.982 63.200 -1.172 0.000 0.798 181 S HN 0.851 nan 8.310 nan 0.000 0.488 182 N N 3.961 122.595 118.700 -0.111 0.000 3.259 182 N HA 0.146 4.832 4.740 -0.091 0.000 0.308 182 N C -0.505 175.005 175.510 0.001 0.000 1.334 182 N CA -0.028 53.023 53.050 0.002 0.000 1.202 182 N CB -0.369 38.108 38.487 -0.016 0.000 1.485 182 N HN 0.744 nan 8.380 nan 0.000 0.549 183 N N -0.732 117.971 118.700 0.004 0.000 2.477 183 N HA 0.338 5.023 4.740 -0.091 0.000 0.284 183 N C -2.298 173.212 175.510 -0.001 0.000 1.182 183 N CA -1.448 51.559 53.050 -0.071 0.000 0.949 183 N CB 1.890 40.268 38.487 -0.181 0.000 1.204 183 N HN -0.254 nan 8.380 nan 0.000 0.526 184 P HA -0.131 nan 4.420 nan 0.000 0.216 184 P C 1.587 178.841 177.300 -0.077 0.000 1.153 184 P CA 0.897 64.031 63.100 0.057 0.000 0.858 184 P CB 0.257 31.860 31.700 -0.162 0.000 0.789 185 V N -0.648 118.945 119.914 -0.536 0.000 2.346 185 V HA -0.168 3.897 4.120 -0.091 0.000 0.244 185 V C 2.370 178.484 176.094 0.034 0.000 1.037 185 V CA 2.197 64.135 62.300 -0.604 0.000 1.029 185 V CB -1.387 29.994 31.823 -0.736 0.000 0.663 185 V HN 0.125 nan 8.190 nan 0.000 0.454 186 S N 0.123 115.875 115.700 0.087 0.000 2.370 186 S HA -0.177 4.238 4.470 -0.091 0.000 0.226 186 S C 2.006 176.738 174.600 0.219 0.000 1.033 186 S CA 1.577 59.900 58.200 0.205 0.000 1.011 186 S CB -0.262 63.156 63.200 0.363 0.000 0.852 186 S HN 0.371 nan 8.310 nan 0.000 0.457 187 V N 1.321 121.369 119.914 0.224 0.000 2.358 187 V HA -0.133 3.932 4.120 -0.091 0.000 0.246 187 V C 1.834 177.982 176.094 0.091 0.000 1.047 187 V CA 1.700 64.136 62.300 0.227 0.000 1.035 187 V CB -0.773 31.242 31.823 0.319 0.000 0.658 187 V HN 0.494 nan 8.190 nan 0.000 0.452 188 F N 0.129 119.963 119.950 -0.194 0.000 2.043 188 F HA -0.264 4.193 4.527 -0.117 0.000 0.297 188 F C 2.063 177.611 175.800 -0.421 0.000 1.121 188 F CA 2.084 59.661 58.000 -0.706 0.000 1.199 188 F CB -0.467 38.131 39.000 -0.670 0.000 0.968 188 F HN 0.162 nan 8.300 nan 0.000 0.478 189 W N 0.789 122.102 121.300 0.022 0.000 2.402 189 W HA -0.111 4.549 4.660 -0.000 0.000 0.286 189 W C 2.631 179.045 176.519 -0.175 0.000 1.221 189 W CA 1.281 58.577 57.345 -0.081 0.000 1.257 189 W CB -0.402 29.091 29.460 0.054 0.000 1.120 189 W HN -0.014 nan 8.180 nan 0.000 0.551 190 K N -0.101 120.345 120.400 0.077 0.000 2.057 190 K HA -0.150 4.115 4.320 -0.091 0.000 0.207 190 K C 1.823 178.398 176.600 -0.042 0.000 1.049 190 K CA 1.976 58.278 56.287 0.023 0.000 0.931 190 K CB -0.321 32.211 32.500 0.052 0.000 0.714 190 K HN -0.046 nan 8.250 nan 0.000 0.440 191 T N 0.728 115.203 114.554 -0.132 0.000 2.737 191 T HA -0.114 4.182 4.350 -0.091 0.000 0.265 191 T C 1.852 176.420 174.700 -0.220 0.000 1.038 191 T CA 1.569 63.571 62.100 -0.162 0.000 1.144 191 T CB -0.215 68.530 68.868 -0.205 0.000 0.866 191 T HN 0.286 nan 8.240 nan 0.000 0.434 192 V N 0.284 119.948 119.914 -0.418 0.000 2.453 192 V HA -0.052 4.014 4.120 -0.091 0.000 0.247 192 V C 2.339 178.375 176.094 -0.096 0.000 1.048 192 V CA 1.671 63.746 62.300 -0.376 0.000 1.049 192 V CB -1.095 30.279 31.823 -0.749 0.000 0.672 192 V HN 0.315 nan 8.190 nan 0.000 0.457 193 S N 0.313 116.004 115.700 -0.015 0.000 2.368 193 S HA -0.131 4.284 4.470 -0.091 0.000 0.224 193 S C 2.053 176.716 174.600 0.105 0.000 1.029 193 S CA 1.818 60.078 58.200 0.101 0.000 0.988 193 S CB -0.517 62.738 63.200 0.092 0.000 0.838 193 S HN 0.695 nan 8.310 nan 0.000 0.462 194 R N 1.282 121.806 120.500 0.040 0.000 2.083 194 R HA -0.058 4.227 4.340 -0.091 0.000 0.237 194 R C 2.411 178.739 176.300 0.047 0.000 1.137 194 R CA 1.412 57.532 56.100 0.034 0.000 0.951 194 R CB -0.120 30.186 30.300 0.010 0.000 0.851 194 R HN 0.285 nan 8.270 nan 0.000 0.434 195 R N -0.900 119.624 120.500 0.039 0.000 2.092 195 R HA -0.125 4.160 4.340 -0.091 0.000 0.231 195 R C 2.158 178.527 176.300 0.116 0.000 1.119 195 R CA 1.375 57.502 56.100 0.046 0.000 0.970 195 R CB -0.352 29.954 30.300 0.010 0.000 0.864 195 R HN 0.215 nan 8.270 nan 0.000 0.440 196 F N 1.316 121.255 119.950 -0.018 0.000 2.113 196 F HA -0.091 4.421 4.527 -0.025 0.000 0.297 196 F C 2.264 178.076 175.800 0.020 0.000 1.103 196 F CA 1.234 59.240 58.000 0.011 0.000 1.248 196 F CB -0.511 38.514 39.000 0.042 0.000 0.999 196 F HN -0.029 nan 8.300 nan 0.000 0.475 197 A N -0.073 122.794 122.820 0.079 0.000 1.933 197 A HA -0.201 4.064 4.320 -0.091 0.000 0.218 197 A C 2.098 179.643 177.584 -0.065 0.000 1.175 197 A CA 1.798 53.816 52.037 -0.032 0.000 0.628 197 A CB -0.883 18.133 19.000 0.026 0.000 0.814 197 A HN 0.539 nan 8.150 nan 0.000 0.444 198 E N -0.343 119.841 120.200 -0.027 0.000 2.204 198 E HA -0.086 4.209 4.350 -0.091 0.000 0.195 198 E C 2.066 178.635 176.600 -0.052 0.000 0.990 198 E CA 0.768 57.150 56.400 -0.030 0.000 0.821 198 E CB -0.219 29.475 29.700 -0.009 0.000 0.750 198 E HN 0.649 nan 8.360 nan 0.000 0.477 199 A N 1.340 124.112 122.820 -0.080 0.000 2.067 199 A HA 0.213 4.478 4.320 -0.091 0.000 0.217 199 A C 1.354 178.860 177.584 -0.130 0.000 1.156 199 A CA 0.522 52.501 52.037 -0.096 0.000 0.683 199 A CB -0.055 18.883 19.000 -0.104 0.000 0.808 199 A HN 0.218 nan 8.150 nan 0.000 0.455 200 A N -0.515 122.202 122.820 -0.172 0.000 2.445 200 A HA 0.458 4.723 4.320 -0.091 0.000 0.242 200 A C 0.489 178.020 177.584 -0.088 0.000 1.075 200 A CA 0.304 52.246 52.037 -0.159 0.000 0.777 200 A CB -0.540 18.352 19.000 -0.179 0.000 1.013 200 A HN 1.416 nan 8.150 nan 0.000 0.493 201 c N 0.417 118.978 118.600 -0.065 0.000 3.285 201 c HA 0.869 5.384 4.570 -0.091 0.000 0.320 201 c C 0.076 174.148 174.090 -0.029 0.000 1.411 201 c CA -0.011 56.293 56.329 -0.040 0.000 1.429 201 c CB 0.773 43.267 42.510 -0.027 0.000 1.812 201 c HN 1.061 nan 8.230 nan 0.000 0.454 202 D N 0.149 120.535 120.400 -0.023 0.000 3.845 202 D HA -0.206 4.379 4.640 -0.091 0.000 0.144 202 D C -0.244 176.031 176.300 -0.042 0.000 0.889 202 D CA 1.698 55.688 54.000 -0.016 0.000 1.096 202 D CB -1.412 39.394 40.800 0.010 0.000 0.515 202 D HN 0.947 nan 8.370 nan 0.000 0.525 203 V N 1.303 121.191 119.914 -0.043 0.000 2.383 203 V HA 0.458 4.523 4.120 -0.091 0.000 0.275 203 V C 0.361 176.345 176.094 -0.183 0.000 1.036 203 V CA -0.583 61.635 62.300 -0.137 0.000 0.889 203 V CB 1.474 33.216 31.823 -0.136 0.000 0.985 203 V HN 0.307 nan 8.190 nan 0.000 0.459 204 V N 5.156 124.921 119.914 -0.249 0.000 2.435 204 V HA 0.450 4.515 4.120 -0.091 0.000 0.290 204 V C -0.359 175.511 176.094 -0.373 0.000 1.030 204 V CA -0.659 61.526 62.300 -0.192 0.000 0.881 204 V CB 1.454 33.211 31.823 -0.109 0.000 0.983 204 V HN 0.913 nan 8.190 nan 0.000 0.445 205 H N 1.996 120.925 119.070 -0.234 0.000 2.533 205 H HA 0.777 5.275 4.556 -0.097 0.000 0.343 205 H C -0.567 174.494 175.328 -0.445 0.000 1.160 205 H CA -0.529 55.224 56.048 -0.493 0.000 1.218 205 H CB 2.036 31.296 29.762 -0.837 0.000 1.566 205 H HN 0.464 nan 8.280 nan 0.000 0.522 206 V N 3.415 123.064 119.914 -0.442 0.000 2.668 206 V HA 0.282 4.347 4.120 -0.091 0.000 0.304 206 V C -0.925 174.946 176.094 -0.372 0.000 1.071 206 V CA -0.713 61.346 62.300 -0.402 0.000 0.894 206 V CB 1.537 33.027 31.823 -0.556 0.000 1.008 206 V HN 0.766 nan 8.190 nan 0.000 0.425 207 M N 6.877 126.341 119.600 -0.226 0.000 2.146 207 M HA 0.576 5.002 4.480 -0.091 0.000 0.357 207 M C -1.427 174.836 176.300 -0.060 0.000 1.261 207 M CA -0.152 55.100 55.300 -0.081 0.000 1.106 207 M CB 0.808 33.408 32.600 0.001 0.000 1.612 207 M HN 0.595 nan 8.290 nan 0.000 0.470 208 L N 2.951 124.155 121.223 -0.033 0.000 2.354 208 L HA 0.434 4.719 4.340 -0.091 0.000 0.269 208 L C -0.638 176.235 176.870 0.005 0.000 1.005 208 L CA -1.046 53.788 54.840 -0.010 0.000 0.819 208 L CB 1.966 44.031 42.059 0.010 0.000 1.311 208 L HN 0.532 nan 8.230 nan 0.000 0.423 209 D N 1.353 121.765 120.400 0.020 0.000 2.336 209 D HA 0.152 4.737 4.640 -0.091 0.000 0.249 209 D C 1.008 177.294 176.300 -0.024 0.000 1.213 209 D CA -0.034 53.968 54.000 0.003 0.000 0.870 209 D CB 1.852 42.665 40.800 0.022 0.000 1.076 209 D HN 0.663 nan 8.370 nan 0.000 0.483 210 G N 2.129 110.887 108.800 -0.070 0.000 2.776 210 G HA2 -0.135 3.770 3.960 -0.091 0.000 0.209 210 G HA3 -0.135 3.770 3.960 -0.091 0.000 0.209 210 G C 1.118 175.946 174.900 -0.120 0.000 1.145 210 G CA 0.635 45.650 45.100 -0.140 0.000 0.791 210 G HN 0.490 nan 8.290 nan 0.000 0.530 211 S N -0.931 114.730 115.700 -0.064 0.000 2.540 211 S HA 0.265 4.680 4.470 -0.091 0.000 0.218 211 S C 1.959 176.547 174.600 -0.020 0.000 0.977 211 S CA -0.456 57.721 58.200 -0.039 0.000 0.918 211 S CB 0.247 63.436 63.200 -0.019 0.000 0.806 211 S HN 0.105 nan 8.310 nan 0.000 0.496 212 R N 2.198 122.688 120.500 -0.017 0.000 2.066 212 R HA 0.015 4.300 4.340 -0.091 0.000 0.232 212 R C 1.873 178.169 176.300 -0.008 0.000 1.131 212 R CA 1.625 57.721 56.100 -0.007 0.000 0.955 212 R CB -0.785 29.514 30.300 -0.002 0.000 0.851 212 R HN 0.785 nan 8.270 nan 0.000 0.432 213 S N -2.317 113.378 115.700 -0.009 0.000 1.213 213 S HA -0.114 4.302 4.470 -0.091 0.000 0.253 213 S C -0.148 174.450 174.600 -0.005 0.000 0.584 213 S CA -0.057 58.139 58.200 -0.007 0.000 0.965 213 S CB -0.912 62.284 63.200 -0.007 0.000 0.888 213 S HN 0.254 nan 8.310 nan 0.000 0.486 214 K N 1.665 122.058 120.400 -0.011 0.000 2.414 214 K HA 0.638 4.903 4.320 -0.091 0.000 0.251 214 K C 0.691 177.295 176.600 0.007 0.000 1.037 214 K CA -0.147 56.133 56.287 -0.010 0.000 0.980 214 K CB 0.874 33.343 32.500 -0.052 0.000 1.280 214 K HN 0.416 nan 8.250 nan 0.000 0.451 215 I N 1.498 122.093 120.570 0.042 0.000 2.226 215 I HA -0.189 3.927 4.170 -0.091 0.000 0.245 215 I C 0.748 176.959 176.117 0.157 0.000 1.100 215 I CA 1.176 62.516 61.300 0.068 0.000 1.374 215 I CB 0.045 38.079 38.000 0.055 0.000 1.057 215 I HN 0.416 nan 8.210 nan 0.000 0.413 216 F N 2.144 122.116 119.950 0.036 0.000 2.388 216 F HA 0.372 4.839 4.527 -0.101 0.000 0.358 216 F C -0.435 175.391 175.800 0.044 0.000 1.122 216 F CA -1.275 56.770 58.000 0.074 0.000 1.056 216 F CB 0.518 39.563 39.000 0.075 0.000 1.155 216 F HN -0.153 nan 8.300 nan 0.000 0.461 217 D N 5.756 125.770 120.400 -0.643 0.000 2.381 217 D HA 0.223 4.808 4.640 -0.091 0.000 0.235 217 D C 0.462 176.240 176.300 -0.870 0.000 1.068 217 D CA -0.331 53.322 54.000 -0.579 0.000 0.832 217 D CB 1.515 42.154 40.800 -0.267 0.000 1.101 217 D HN 0.685 nan 8.370 nan 0.000 0.515 218 K N 1.905 121.850 120.400 -0.759 0.000 2.280 218 K HA -0.087 4.179 4.320 -0.091 0.000 0.202 218 K C 0.293 176.736 176.600 -0.263 0.000 1.047 218 K CA 0.809 56.799 56.287 -0.494 0.000 0.942 218 K CB 0.376 32.762 32.500 -0.191 0.000 0.739 218 K HN 0.380 nan 8.250 nan 0.000 0.457 219 D N 0.674 120.938 120.400 -0.227 0.000 2.339 219 D HA -0.029 4.557 4.640 -0.091 0.000 0.217 219 D C 0.634 176.831 176.300 -0.172 0.000 1.050 219 D CA 0.257 54.168 54.000 -0.147 0.000 0.856 219 D CB 0.166 40.908 40.800 -0.097 0.000 0.922 219 D HN 0.137 nan 8.370 nan 0.000 0.518 220 S N -0.980 114.599 115.700 -0.201 0.000 2.608 220 S HA 0.106 4.522 4.470 -0.091 0.000 0.261 220 S C 1.532 176.029 174.600 -0.171 0.000 1.314 220 S CA -0.330 57.764 58.200 -0.177 0.000 0.992 220 S CB 1.429 64.553 63.200 -0.125 0.000 0.935 220 S HN -0.066 nan 8.310 nan 0.000 0.564 221 T N 0.956 115.396 114.554 -0.190 0.000 2.720 221 T HA -0.095 4.200 4.350 -0.091 0.000 0.268 221 T C 1.233 175.881 174.700 -0.087 0.000 1.037 221 T CA 1.765 63.765 62.100 -0.168 0.000 1.144 221 T CB -0.660 68.079 68.868 -0.216 0.000 0.864 221 T HN 0.602 nan 8.240 nan 0.000 0.444 222 F N 2.052 121.891 119.950 -0.186 0.000 2.095 222 F HA -0.012 4.446 4.527 -0.115 0.000 0.298 222 F C 2.362 178.166 175.800 0.006 0.000 1.104 222 F CA 1.473 59.414 58.000 -0.099 0.000 1.232 222 F CB -0.912 38.038 39.000 -0.083 0.000 0.987 222 F HN 0.162 nan 8.300 nan 0.000 0.475 223 G N -1.439 107.194 108.800 -0.278 0.000 2.464 223 G HA2 -0.116 3.789 3.960 -0.091 0.000 0.217 223 G HA3 -0.116 3.789 3.960 -0.091 0.000 0.217 223 G C 1.574 176.400 174.900 -0.124 0.000 1.138 223 G CA 0.862 45.794 45.100 -0.280 0.000 0.793 223 G HN 0.528 nan 8.290 nan 0.000 0.539 224 S N -0.933 114.712 115.700 -0.092 0.000 2.497 224 S HA 0.189 4.604 4.470 -0.091 0.000 0.221 224 S C 1.870 176.511 174.600 0.067 0.000 1.037 224 S CA 0.794 59.007 58.200 0.021 0.000 0.920 224 S CB 0.424 63.596 63.200 -0.047 0.000 0.800 224 S HN 0.050 nan 8.310 nan 0.000 0.505 225 V N 1.576 121.482 119.914 -0.014 0.000 2.840 225 V HA 0.185 4.251 4.120 -0.091 0.000 0.234 225 V C 2.427 178.506 176.094 -0.025 0.000 1.159 225 V CA 0.864 63.165 62.300 0.002 0.000 1.194 225 V CB -0.496 31.319 31.823 -0.012 0.000 0.971 225 V HN 0.337 nan 8.190 nan 0.000 0.494 226 E N 0.524 120.673 120.200 -0.085 0.000 2.047 226 E HA -0.184 4.111 4.350 -0.091 0.000 0.191 226 E C 2.242 178.730 176.600 -0.187 0.000 0.987 226 E CA 1.477 57.837 56.400 -0.067 0.000 0.799 226 E CB -0.291 29.453 29.700 0.073 0.000 0.752 226 E HN 0.367 nan 8.360 nan 0.000 0.449 227 V N 1.093 120.733 119.914 -0.456 0.000 2.453 227 V HA -0.275 3.790 4.120 -0.091 0.000 0.252 227 V C 1.162 176.973 176.094 -0.472 0.000 1.068 227 V CA 2.133 64.100 62.300 -0.555 0.000 1.070 227 V CB -0.444 30.900 31.823 -0.798 0.000 0.664 227 V HN 0.309 nan 8.190 nan 0.000 0.461 228 H N -0.184 118.810 119.070 -0.126 0.000 2.529 228 H HA 0.320 4.821 4.556 -0.092 0.000 0.277 228 H C 1.213 176.507 175.328 -0.057 0.000 1.004 228 H CA 0.516 56.515 56.048 -0.081 0.000 1.167 228 H CB 0.126 29.846 29.762 -0.069 0.000 1.445 228 H HN 0.444 nan 8.280 nan 0.000 0.554 229 N N 0.251 118.946 118.700 -0.008 0.000 2.160 229 N HA 0.085 4.770 4.740 -0.091 0.000 0.226 229 N C -0.547 174.947 175.510 -0.026 0.000 1.256 229 N CA 0.035 53.083 53.050 -0.003 0.000 0.890 229 N CB 1.354 39.846 38.487 0.010 0.000 1.116 229 N HN 0.227 nan 8.380 nan 0.000 0.517 230 L N 2.244 123.437 121.223 -0.050 0.000 2.462 230 L HA 0.073 4.358 4.340 -0.091 0.000 0.272 230 L C 0.471 177.317 176.870 -0.040 0.000 1.166 230 L CA 0.076 54.885 54.840 -0.051 0.000 0.880 230 L CB 0.437 42.459 42.059 -0.063 0.000 1.142 230 L HN -0.165 nan 8.230 nan 0.000 0.473 231 Q N 5.249 125.027 119.800 -0.036 0.000 2.307 231 Q HA 0.156 4.441 4.340 -0.091 0.000 0.259 231 Q C -1.586 174.399 176.000 -0.025 0.000 0.998 231 Q CA -1.907 53.880 55.803 -0.026 0.000 0.923 231 Q CB 1.094 29.818 28.738 -0.024 0.000 1.196 231 Q HN 0.336 nan 8.270 nan 0.000 0.416 232 P HA -0.180 nan 4.420 nan 0.000 0.218 232 P C 0.420 177.711 177.300 -0.016 0.000 1.146 232 P CA 1.255 64.344 63.100 -0.018 0.000 0.813 232 P CB 0.510 32.202 31.700 -0.013 0.000 0.778 233 E N -0.940 119.251 120.200 -0.015 0.000 2.274 233 E HA -0.090 4.206 4.350 -0.091 0.000 0.194 233 E C 1.657 178.248 176.600 -0.014 0.000 0.996 233 E CA 1.066 57.459 56.400 -0.012 0.000 0.840 233 E CB -0.228 29.466 29.700 -0.011 0.000 0.772 233 E HN 0.301 nan 8.360 nan 0.000 0.491 234 K N -0.728 119.660 120.400 -0.019 0.000 2.344 234 K HA 0.206 4.471 4.320 -0.091 0.000 0.200 234 K C -0.141 176.444 176.600 -0.025 0.000 1.132 234 K CA 0.066 56.340 56.287 -0.021 0.000 0.935 234 K CB 1.067 33.551 32.500 -0.027 0.000 1.089 234 K HN -0.164 nan 8.250 nan 0.000 0.496 235 V N 2.861 122.757 119.914 -0.030 0.000 2.406 235 V HA 0.043 4.108 4.120 -0.091 0.000 0.272 235 V C 0.849 176.924 176.094 -0.033 0.000 1.043 235 V CA -0.061 62.217 62.300 -0.037 0.000 0.915 235 V CB 1.309 33.105 31.823 -0.045 0.000 0.988 235 V HN 0.223 nan 8.190 nan 0.000 0.466 236 Q N 4.503 124.282 119.800 -0.035 0.000 2.134 236 Q HA 0.064 4.349 4.340 -0.091 0.000 0.195 236 Q C 0.523 176.501 176.000 -0.036 0.000 0.958 236 Q CA 1.341 57.126 55.803 -0.029 0.000 0.840 236 Q CB 0.468 29.191 28.738 -0.024 0.000 0.918 236 Q HN 0.731 nan 8.270 nan 0.000 0.467 237 T N 0.580 115.097 114.554 -0.062 0.000 2.952 237 T HA 0.467 4.763 4.350 -0.091 0.000 0.305 237 T C -1.837 172.791 174.700 -0.121 0.000 1.064 237 T CA -0.668 61.383 62.100 -0.080 0.000 1.008 237 T CB 1.471 70.274 68.868 -0.107 0.000 1.078 237 T HN 0.223 nan 8.240 nan 0.000 0.459 238 L N 2.936 124.112 121.223 -0.078 0.000 2.272 238 L HA 0.619 4.905 4.340 -0.091 0.000 0.289 238 L C -0.075 176.657 176.870 -0.232 0.000 1.032 238 L CA -0.210 54.573 54.840 -0.095 0.000 0.810 238 L CB 0.913 43.015 42.059 0.072 0.000 1.205 238 L HN 0.714 nan 8.230 nan 0.000 0.422 239 E N 4.387 124.362 120.200 -0.375 0.000 2.129 239 E HA 0.685 4.980 4.350 -0.091 0.000 0.268 239 E C -1.260 175.103 176.600 -0.395 0.000 0.900 239 E CA -0.797 55.343 56.400 -0.432 0.000 0.755 239 E CB 1.378 30.864 29.700 -0.355 0.000 1.117 239 E HN 0.825 nan 8.360 nan 0.000 0.410 240 A N 4.701 127.320 122.820 -0.335 0.000 2.309 240 A HA 0.459 4.724 4.320 -0.091 0.000 0.298 240 A C -1.321 176.268 177.584 0.008 0.000 1.165 240 A CA -0.605 51.330 52.037 -0.170 0.000 0.821 240 A CB 0.468 19.489 19.000 0.035 0.000 1.102 240 A HN 0.612 nan 8.150 nan 0.000 0.500 241 W N 2.617 123.835 121.300 -0.136 0.000 2.318 241 W HA 0.472 5.084 4.660 -0.080 0.000 0.315 241 W C -0.892 175.520 176.519 -0.179 0.000 1.033 241 W CA -1.145 56.082 57.345 -0.196 0.000 1.275 241 W CB 1.080 30.365 29.460 -0.292 0.000 1.250 241 W HN 0.341 nan 8.180 nan 0.000 0.421 242 V N 6.418 126.361 119.914 0.049 0.000 2.368 242 V HA 0.183 4.248 4.120 -0.091 0.000 0.266 242 V C 0.439 176.511 176.094 -0.036 0.000 1.045 242 V CA -0.618 61.675 62.300 -0.012 0.000 0.899 242 V CB 0.489 32.293 31.823 -0.032 0.000 1.006 242 V HN 0.139 nan 8.190 nan 0.000 0.470 243 I N 4.886 125.429 120.570 -0.044 0.000 2.379 243 I HA 0.267 4.383 4.170 -0.091 0.000 0.290 243 I C 0.557 176.668 176.117 -0.010 0.000 1.063 243 I CA -0.259 61.019 61.300 -0.036 0.000 1.351 243 I CB -0.036 37.940 38.000 -0.040 0.000 1.410 243 I HN 0.578 nan 8.210 nan 0.000 0.505 244 H N 3.791 122.792 119.070 -0.116 0.000 2.707 244 H HA 0.264 4.765 4.556 -0.092 0.000 0.359 244 H C 1.359 176.676 175.328 -0.019 0.000 1.113 244 H CA 0.813 56.823 56.048 -0.064 0.000 1.422 244 H CB 0.884 30.615 29.762 -0.052 0.000 1.443 244 H HN 0.752 nan 8.280 nan 0.000 0.591 245 G N 1.592 110.434 108.800 0.070 0.000 2.770 245 G HA2 0.140 4.045 3.960 -0.091 0.000 0.212 245 G HA3 0.140 4.045 3.960 -0.091 0.000 0.212 245 G C 0.832 175.774 174.900 0.070 0.000 1.357 245 G CA 0.881 46.010 45.100 0.048 0.000 0.837 245 G HN 0.776 nan 8.290 nan 0.000 0.610 246 G N -3.133 105.713 108.800 0.077 0.000 3.321 246 G HA2 0.533 4.438 3.960 -0.091 0.000 0.169 246 G HA3 0.533 4.438 3.960 -0.091 0.000 0.169 246 G C 1.062 176.011 174.900 0.081 0.000 1.153 246 G CA 1.871 47.014 45.100 0.071 0.000 1.007 246 G HN 1.342 nan 8.290 nan 0.000 0.668 247 R N -1.640 118.896 120.500 0.060 0.000 1.227 247 R HA 0.078 4.363 4.340 -0.091 0.000 0.022 247 R C 2.311 178.643 176.300 0.054 0.000 0.961 247 R CA 5.021 61.155 56.100 0.056 0.000 1.953 247 R CB -2.140 nan 30.300 nan 0.000 0.169 247 R HN 2.872 nan 8.270 nan 0.000 0.722 248 E N -3.313 116.932 120.200 0.074 0.000 2.528 248 E HA 0.302 4.597 4.350 -0.091 0.000 0.235 248 E C 1.113 177.745 176.600 0.055 0.000 0.923 248 E CA 1.432 57.864 56.400 0.053 0.000 2.422 248 E CB -1.546 nan 29.700 nan 0.000 2.580 248 E HN 2.466 nan 8.360 nan 0.000 0.984 249 D N 1.310 121.728 120.400 0.030 0.000 2.453 249 D HA 0.615 5.200 4.640 -0.091 0.000 0.223 249 D C 0.103 176.446 176.300 0.072 0.000 1.183 249 D CA 0.719 54.723 54.000 0.005 0.000 0.933 249 D CB 0.558 nan 40.800 nan 0.000 1.038 249 D HN 0.592 nan 8.370 nan 0.000 0.513 250 S N 0.177 115.975 115.700 0.163 0.000 2.739 250 S HA 0.693 5.108 4.470 -0.091 0.000 0.306 250 S C 0.536 175.305 174.600 0.283 0.000 1.115 250 S CA -0.753 57.601 58.200 0.255 0.000 0.985 250 S CB 1.278 64.742 63.200 0.439 0.000 1.133 250 S HN 0.613 nan 8.310 nan 0.000 0.541 251 R N 1.426 122.069 120.500 0.237 0.000 2.811 251 R HA 0.046 4.331 4.340 -0.091 0.000 0.265 251 R C -0.225 176.272 176.300 0.329 0.000 1.026 251 R CA 0.007 56.234 56.100 0.211 0.000 1.142 251 R CB 0.143 30.517 30.300 0.124 0.000 1.027 251 R HN 0.446 nan 8.270 nan 0.000 0.465 252 D N 2.186 122.733 120.400 0.244 0.000 2.359 252 D HA -0.007 4.579 4.640 -0.091 0.000 0.250 252 D C 0.507 176.885 176.300 0.130 0.000 1.264 252 D CA 0.197 54.333 54.000 0.227 0.000 0.911 252 D CB 0.481 41.385 40.800 0.172 0.000 1.056 252 D HN 0.412 nan 8.370 nan 0.000 0.499 253 L N 2.880 124.156 121.223 0.089 0.000 2.552 253 L HA -0.027 4.259 4.340 -0.091 0.000 0.227 253 L C 2.063 178.951 176.870 0.030 0.000 1.146 253 L CA -0.023 54.815 54.840 -0.004 0.000 0.858 253 L CB -0.031 41.926 42.059 -0.169 0.000 0.969 253 L HN 0.508 nan 8.230 nan 0.000 0.451 254 c N -0.270 118.366 118.600 0.060 0.000 2.449 254 c HA -0.065 4.450 4.570 -0.091 0.000 0.283 254 c C 2.349 176.498 174.090 0.098 0.000 1.453 254 c CA 0.272 56.656 56.329 0.092 0.000 1.779 254 c CB -0.647 41.916 42.510 0.089 0.000 1.779 254 c HN 0.512 nan 8.230 nan 0.000 0.546 255 Q N 0.515 120.360 119.800 0.075 0.000 2.319 255 Q HA 0.125 4.410 4.340 -0.091 0.000 0.202 255 Q C 0.072 176.100 176.000 0.047 0.000 0.896 255 Q CA 0.260 56.101 55.803 0.062 0.000 0.942 255 Q CB -0.288 28.486 28.738 0.059 0.000 1.083 255 Q HN 0.714 nan 8.270 nan 0.000 0.510 256 D N 0.695 121.121 120.400 0.044 0.000 2.443 256 D HA -0.023 4.563 4.640 -0.091 0.000 0.239 256 D C -1.505 174.815 176.300 0.033 0.000 1.136 256 D CA -1.311 52.710 54.000 0.035 0.000 0.879 256 D CB 1.322 42.141 40.800 0.031 0.000 1.195 256 D HN -0.110 nan 8.370 nan 0.000 0.443 257 P HA -0.199 nan 4.420 nan 0.000 0.216 257 P C 1.209 178.531 177.300 0.038 0.000 1.150 257 P CA 1.764 64.879 63.100 0.025 0.000 0.843 257 P CB -0.124 31.590 31.700 0.024 0.000 0.787 258 T N -3.534 111.061 114.554 0.069 0.000 2.915 258 T HA -0.090 4.206 4.350 -0.091 0.000 0.269 258 T C 1.751 176.523 174.700 0.121 0.000 1.071 258 T CA 0.844 63.031 62.100 0.145 0.000 1.132 258 T CB -0.894 68.086 68.868 0.187 0.000 0.878 258 T HN -0.103 nan 8.240 nan 0.000 0.479 259 I N 1.114 121.710 120.570 0.044 0.000 2.353 259 I HA 0.005 4.120 4.170 -0.091 0.000 0.248 259 I C 2.496 178.486 176.117 -0.212 0.000 1.119 259 I CA 1.010 62.280 61.300 -0.049 0.000 1.417 259 I CB -0.781 37.259 38.000 0.068 0.000 1.078 259 I HN 0.225 nan 8.210 nan 0.000 0.421 260 K N 0.810 121.145 120.400 -0.109 0.000 2.097 260 K HA -0.218 4.048 4.320 -0.091 0.000 0.206 260 K C 1.937 178.428 176.600 -0.181 0.000 1.049 260 K CA 1.172 57.378 56.287 -0.135 0.000 0.933 260 K CB -0.362 32.107 32.500 -0.051 0.000 0.717 260 K HN 0.275 nan 8.250 nan 0.000 0.442 261 E N 1.246 121.377 120.200 -0.115 0.000 2.038 261 E HA -0.185 4.111 4.350 -0.091 0.000 0.195 261 E C 1.926 178.371 176.600 -0.260 0.000 1.000 261 E CA 0.987 57.333 56.400 -0.090 0.000 0.803 261 E CB -0.324 29.421 29.700 0.076 0.000 0.750 261 E HN 0.120 nan 8.360 nan 0.000 0.448 262 L N 1.284 122.198 121.223 -0.515 0.000 2.012 262 L HA -0.180 4.105 4.340 -0.091 0.000 0.210 262 L C 2.232 178.626 176.870 -0.794 0.000 1.073 262 L CA 2.460 56.738 54.840 -0.936 0.000 0.748 262 L CB -0.840 40.456 42.059 -1.270 0.000 0.891 262 L HN 0.331 nan 8.230 nan 0.000 0.431 263 E N -0.658 118.968 120.200 -0.957 0.000 2.070 263 E HA -0.272 4.024 4.350 -0.091 0.000 0.197 263 E C 2.105 178.469 176.600 -0.393 0.000 1.004 263 E CA 1.939 57.803 56.400 -0.893 0.000 0.805 263 E CB -0.164 29.115 29.700 -0.702 0.000 0.744 263 E HN 0.764 nan 8.360 nan 0.000 0.451 264 S N 0.052 115.582 115.700 -0.283 0.000 2.406 264 S HA -0.094 4.321 4.470 -0.091 0.000 0.228 264 S C 2.076 176.594 174.600 -0.136 0.000 1.020 264 S CA 0.792 58.898 58.200 -0.157 0.000 0.965 264 S CB -0.445 62.691 63.200 -0.106 0.000 0.798 264 S HN 0.287 nan 8.310 nan 0.000 0.488 265 I N 2.611 123.078 120.570 -0.171 0.000 2.142 265 I HA -0.171 3.945 4.170 -0.091 0.000 0.240 265 I C 2.601 178.634 176.117 -0.139 0.000 1.078 265 I CA 1.807 63.032 61.300 -0.125 0.000 1.343 265 I CB -0.476 37.451 38.000 -0.122 0.000 1.046 265 I HN 0.415 nan 8.210 nan 0.000 0.405 266 I N -1.945 118.503 120.570 -0.202 0.000 2.546 266 I HA -0.128 3.988 4.170 -0.091 0.000 0.255 266 I C 2.419 178.486 176.117 -0.083 0.000 1.163 266 I CA 1.042 62.253 61.300 -0.148 0.000 1.457 266 I CB -0.408 37.509 38.000 -0.139 0.000 1.092 266 I HN -0.006 nan 8.210 nan 0.000 0.434 267 S N 1.677 117.327 115.700 -0.083 0.000 2.392 267 S HA -0.265 4.151 4.470 -0.091 0.000 0.232 267 S C 1.902 176.482 174.600 -0.034 0.000 1.041 267 S CA 2.218 60.391 58.200 -0.045 0.000 1.026 267 S CB -0.442 62.730 63.200 -0.046 0.000 0.845 267 S HN 0.506 nan 8.310 nan 0.000 0.465 268 K N 1.696 122.074 120.400 -0.037 0.000 2.147 268 K HA 0.032 4.297 4.320 -0.091 0.000 0.205 268 K C 1.666 178.257 176.600 -0.016 0.000 1.049 268 K CA 1.108 57.383 56.287 -0.020 0.000 0.936 268 K CB -0.129 32.365 32.500 -0.011 0.000 0.722 268 K HN 0.196 nan 8.250 nan 0.000 0.446 269 R N 0.537 121.022 120.500 -0.024 0.000 2.325 269 R HA 0.053 4.338 4.340 -0.091 0.000 0.214 269 R C 0.063 176.351 176.300 -0.020 0.000 0.961 269 R CA 0.335 56.422 56.100 -0.022 0.000 1.086 269 R CB -0.421 29.859 30.300 -0.035 0.000 1.037 269 R HN 0.250 nan 8.270 nan 0.000 0.493 270 N N 0.867 119.556 118.700 -0.017 0.000 2.754 270 N HA -0.189 4.497 4.740 -0.091 0.000 0.248 270 N C -1.153 174.349 175.510 -0.012 0.000 1.093 270 N CA 0.761 53.804 53.050 -0.012 0.000 0.699 270 N CB -1.055 37.426 38.487 -0.010 0.000 1.016 270 N HN 0.284 nan 8.380 nan 0.000 0.552 271 I N 1.124 121.686 120.570 -0.013 0.000 2.378 271 I HA 0.187 4.302 4.170 -0.091 0.000 0.291 271 I C 0.821 176.947 176.117 0.016 0.000 0.992 271 I CA -0.702 60.593 61.300 -0.008 0.000 1.154 271 I CB 1.587 39.576 38.000 -0.018 0.000 1.315 271 I HN 0.014 nan 8.210 nan 0.000 0.448 272 Q N 4.133 123.944 119.800 0.018 0.000 2.394 272 Q HA 0.313 4.599 4.340 -0.091 0.000 0.248 272 Q C -1.136 174.919 176.000 0.092 0.000 0.992 272 Q CA 0.028 55.856 55.803 0.041 0.000 0.888 272 Q CB 1.392 30.136 28.738 0.010 0.000 1.257 272 Q HN 0.446 nan 8.270 nan 0.000 0.462 273 F N 0.510 120.427 119.950 -0.055 0.000 2.520 273 F HA 0.482 4.951 4.527 -0.097 0.000 0.322 273 F C -0.659 175.116 175.800 -0.042 0.000 1.103 273 F CA -0.468 57.495 58.000 -0.063 0.000 0.926 273 F CB 1.935 40.892 39.000 -0.072 0.000 1.154 273 F HN 0.415 nan 8.300 nan 0.000 0.453 274 S N 4.934 120.083 115.700 -0.918 0.000 2.548 274 S HA 0.789 5.204 4.470 -0.091 0.000 0.286 274 S C -1.651 172.379 174.600 -0.950 0.000 1.098 274 S CA -0.459 57.353 58.200 -0.648 0.000 0.930 274 S CB 1.311 64.321 63.200 -0.318 0.000 1.070 274 S HN 0.965 nan 8.310 nan 0.000 0.480 275 c N 4.281 122.602 118.600 -0.465 0.000 2.782 275 c HA 0.741 5.257 4.570 -0.091 0.000 0.328 275 c C -1.725 172.333 174.090 -0.053 0.000 1.145 275 c CA -0.527 55.647 56.329 -0.259 0.000 1.358 275 c CB 0.827 43.277 42.510 -0.099 0.000 1.841 275 c HN 0.971 nan 8.230 nan 0.000 0.477 276 K N 4.360 124.775 120.400 0.025 0.000 2.427 276 K HA 0.413 4.678 4.320 -0.091 0.000 0.252 276 K C -0.916 175.648 176.600 -0.060 0.000 0.931 276 K CA -0.578 55.707 56.287 -0.004 0.000 0.793 276 K CB 1.750 34.240 32.500 -0.017 0.000 1.211 276 K HN 0.686 nan 8.250 nan 0.000 0.426 277 N N 2.503 121.116 118.700 -0.145 0.000 2.514 277 N HA 0.222 4.907 4.740 -0.091 0.000 0.277 277 N C -0.394 174.875 175.510 -0.402 0.000 1.126 277 N CA 0.048 52.901 53.050 -0.328 0.000 0.978 277 N CB 1.103 39.090 38.487 -0.833 0.000 1.106 277 N HN 0.399 nan 8.380 nan 0.000 0.461 278 I N 3.487 123.843 120.570 -0.356 0.000 2.361 278 I HA 0.089 4.205 4.170 -0.091 0.000 0.282 278 I C 0.403 176.337 176.117 -0.306 0.000 1.075 278 I CA -0.444 60.634 61.300 -0.370 0.000 1.205 278 I CB 0.194 37.879 38.000 -0.526 0.000 1.406 278 I HN 0.511 nan 8.210 nan 0.000 0.481 279 Y N 4.065 124.180 120.300 -0.308 0.000 2.314 279 Y HA -0.074 4.423 4.550 -0.087 0.000 0.293 279 Y C 1.938 177.736 175.900 -0.170 0.000 1.129 279 Y CA 0.743 58.582 58.100 -0.436 0.000 1.201 279 Y CB 0.091 38.316 38.460 -0.391 0.000 0.999 279 Y HN 0.557 nan 8.280 nan 0.000 0.541 280 R N 0.470 120.999 120.500 0.048 0.000 2.443 280 R HA 0.343 4.628 4.340 -0.091 0.000 0.287 280 R C -2.565 173.783 176.300 0.080 0.000 1.425 280 R CA -1.651 54.486 56.100 0.062 0.000 1.300 280 R CB -0.770 nan 30.300 nan 0.000 1.129 280 R HN -0.017 nan 8.270 nan 0.000 0.577 281 P HA -0.174 nan 4.420 nan 0.000 0.218 281 P C 0.419 177.830 177.300 0.185 0.000 1.149 281 P CA 1.561 64.737 63.100 0.127 0.000 0.817 281 P CB 0.426 32.175 31.700 0.081 0.000 0.785 282 D N 0.758 121.226 120.400 0.113 0.000 2.077 282 D HA -0.194 4.391 4.640 -0.091 0.000 0.196 282 D C 1.858 178.204 176.300 0.076 0.000 0.986 282 D CA 1.327 55.378 54.000 0.085 0.000 0.829 282 D CB -1.221 39.611 40.800 0.054 0.000 0.983 282 D HN 0.135 nan 8.370 nan 0.000 0.453 283 K N -0.334 120.109 120.400 0.071 0.000 2.127 283 K HA -0.240 4.026 4.320 -0.091 0.000 0.208 283 K C 2.118 178.765 176.600 0.078 0.000 1.047 283 K CA 1.251 57.572 56.287 0.057 0.000 0.927 283 K CB -0.500 32.030 32.500 0.050 0.000 0.716 283 K HN 0.156 nan 8.250 nan 0.000 0.450 284 F N 1.554 121.487 119.950 -0.028 0.000 2.069 284 F HA -0.208 4.261 4.527 -0.097 0.000 0.298 284 F C 1.780 177.575 175.800 -0.007 0.000 1.113 284 F CA 1.523 59.495 58.000 -0.047 0.000 1.214 284 F CB -0.411 38.538 39.000 -0.085 0.000 0.978 284 F HN -0.008 nan 8.300 nan 0.000 0.474 285 L N -0.004 121.145 121.223 -0.123 0.000 2.046 285 L HA -0.246 4.040 4.340 -0.091 0.000 0.208 285 L C 2.588 179.358 176.870 -0.168 0.000 1.077 285 L CA 1.782 56.504 54.840 -0.197 0.000 0.747 285 L CB -0.736 41.315 42.059 -0.014 0.000 0.896 285 L HN 0.293 nan 8.230 nan 0.000 0.432 286 Q N -0.338 119.409 119.800 -0.088 0.000 2.096 286 Q HA -0.224 4.061 4.340 -0.091 0.000 0.204 286 Q C 2.264 178.202 176.000 -0.104 0.000 0.982 286 Q CA 2.306 58.065 55.803 -0.074 0.000 0.850 286 Q CB -0.611 28.105 28.738 -0.036 0.000 0.901 286 Q HN 0.509 nan 8.270 nan 0.000 0.422 287 c N -1.165 117.359 118.600 -0.127 0.000 2.440 287 c HA -0.028 4.487 4.570 -0.091 0.000 0.278 287 c C 2.592 176.573 174.090 -0.182 0.000 1.295 287 c CA 0.687 56.937 56.329 -0.131 0.000 1.738 287 c CB -0.901 41.548 42.510 -0.102 0.000 1.987 287 c HN 0.418 nan 8.230 nan 0.000 0.492 288 V N 1.177 120.914 119.914 -0.295 0.000 2.358 288 V HA -0.218 3.847 4.120 -0.091 0.000 0.246 288 V C 2.365 178.340 176.094 -0.199 0.000 1.047 288 V CA 1.827 63.956 62.300 -0.284 0.000 1.035 288 V CB -0.582 31.007 31.823 -0.390 0.000 0.658 288 V HN 0.589 nan 8.190 nan 0.000 0.452 289 K N 0.868 121.168 120.400 -0.168 0.000 2.148 289 K HA -0.018 4.247 4.320 -0.091 0.000 0.204 289 K C 1.085 177.627 176.600 -0.096 0.000 1.050 289 K CA 1.323 57.536 56.287 -0.123 0.000 0.942 289 K CB -0.320 32.122 32.500 -0.097 0.000 0.724 289 K HN 0.628 nan 8.250 nan 0.000 0.446 290 N N 1.171 119.818 118.700 -0.090 0.000 2.790 290 N HA 0.272 4.957 4.740 -0.091 0.000 0.256 290 N C -2.437 173.034 175.510 -0.067 0.000 1.409 290 N CA -1.052 51.958 53.050 -0.068 0.000 0.799 290 N CB 0.714 39.168 38.487 -0.054 0.000 1.170 290 N HN -0.006 nan 8.380 nan 0.000 0.507 291 P HA 0.677 nan 4.420 nan 0.000 0.275 291 P C 0.268 177.543 177.300 -0.043 0.000 1.227 291 P CA 1.378 64.442 63.100 -0.059 0.000 0.781 291 P CB -0.180 nan 31.700 nan 0.000 0.906 292 E N -1.090 119.089 120.200 -0.035 0.000 8.710 292 E HA 0.395 4.691 4.350 -0.091 0.000 0.468 292 E C 0.158 176.742 176.600 -0.026 0.000 1.162 292 E CA 1.167 57.551 56.400 -0.026 0.000 2.026 292 E CB -2.416 nan 29.700 nan 0.000 1.008 292 E HN 2.480 nan 8.360 nan 0.000 0.263 293 D N -1.606 118.781 120.400 -0.021 0.000 5.500 293 D HA 0.524 5.109 4.640 -0.091 0.000 0.227 293 D C 1.195 177.484 176.300 -0.018 0.000 1.663 293 D CA 1.385 55.374 54.000 -0.019 0.000 1.378 293 D CB -1.747 nan 40.800 nan 0.000 0.536 293 D HN 2.328 nan 8.370 nan 0.000 0.273 294 S N -0.265 115.426 115.700 -0.015 0.000 2.423 294 S HA 0.174 4.589 4.470 -0.091 0.000 0.238 294 S C 2.877 177.469 174.600 -0.013 0.000 1.028 294 S CA 3.265 61.457 58.200 -0.013 0.000 1.000 294 S CB -0.737 nan 63.200 nan 0.000 0.797 294 S HN 2.398 nan 8.310 nan 0.000 0.487 295 S N -0.380 115.311 115.700 -0.014 0.000 2.392 295 S HA -0.008 4.408 4.470 -0.091 0.000 0.232 295 S C 1.346 175.939 174.600 -0.012 0.000 1.041 295 S CA 1.368 59.560 58.200 -0.014 0.000 1.026 295 S CB -0.995 nan 63.200 nan 0.000 0.845 295 S HN 0.700 nan 8.310 nan 0.000 0.465 296 c N 0.000 118.591 118.600 -0.016 0.000 2.653 296 c HA 0.000 4.515 4.570 -0.091 0.000 0.325 296 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 296 c CB 0.000 42.492 42.510 -0.029 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568