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 3dzg_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 0.000 176.289 176.300 -0.018 0.000 0.893 45 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 45 R CB 0.000 30.126 30.300 -0.289 0.000 0.687 46 W N 2.736 124.040 121.300 0.005 0.000 3.197 46 W HA 0.293 4.909 4.660 -0.074 0.000 0.274 46 W C 0.345 176.865 176.519 0.003 0.000 1.297 46 W CA -0.250 57.098 57.345 0.005 0.000 1.662 46 W CB 0.294 29.756 29.460 0.003 0.000 1.106 46 W HN 0.439 nan 8.180 nan 0.000 0.663 47 R N 0.954 121.223 120.500 -0.384 0.000 2.508 47 R HA 0.271 4.566 4.340 -0.075 0.000 0.283 47 R C -0.556 175.599 176.300 -0.241 0.000 1.120 47 R CA -0.600 55.370 56.100 -0.217 0.000 0.958 47 R CB 1.232 31.441 30.300 -0.152 0.000 1.215 47 R HN -0.120 nan 8.270 nan 0.000 0.427 48 Q N 1.773 121.494 119.800 -0.132 0.000 2.212 48 Q HA 0.243 4.538 4.340 -0.075 0.000 0.238 48 Q C 0.501 176.393 176.000 -0.179 0.000 0.955 48 Q CA -0.388 55.336 55.803 -0.130 0.000 0.906 48 Q CB 1.557 30.270 28.738 -0.041 0.000 1.215 48 Q HN 0.720 nan 8.270 nan 0.000 0.478 49 T N -0.155 114.237 114.554 -0.270 0.000 2.777 49 T HA -0.085 4.220 4.350 -0.075 0.000 0.266 49 T C 0.158 174.510 174.700 -0.580 0.000 1.040 49 T CA 1.278 63.050 62.100 -0.546 0.000 1.141 49 T CB -0.030 68.342 68.868 -0.827 0.000 0.868 49 T HN 0.443 nan 8.240 nan 0.000 0.444 50 W N -0.348 120.933 121.300 -0.032 0.000 2.671 50 W HA 0.508 5.128 4.660 -0.067 0.000 0.360 50 W C 1.211 177.721 176.519 -0.015 0.000 1.128 50 W CA -0.972 56.359 57.345 -0.023 0.000 1.184 50 W CB 1.168 30.610 29.460 -0.031 0.000 1.415 50 W HN -0.277 nan 8.180 nan 0.000 0.604 51 S N 0.164 116.036 115.700 0.288 0.000 2.524 51 S HA 0.143 4.567 4.470 -0.075 0.000 0.216 51 S C 0.606 175.278 174.600 0.119 0.000 0.987 51 S CA 0.090 58.383 58.200 0.155 0.000 0.909 51 S CB -0.126 63.150 63.200 0.126 0.000 0.781 51 S HN 0.537 nan 8.310 nan 0.000 0.521 52 G N 2.137 111.010 108.800 0.121 0.000 2.477 52 G HA2 0.524 4.439 3.960 -0.075 0.000 0.304 52 G HA3 0.524 4.439 3.960 -0.075 0.000 0.304 52 G C -3.068 171.868 174.900 0.061 0.000 1.175 52 G CA -1.706 43.432 45.100 0.064 0.000 0.907 52 G HN 0.022 nan 8.290 nan 0.000 0.509 53 P HA 0.147 nan 4.420 nan 0.000 0.266 53 P C 0.756 178.070 177.300 0.022 0.000 1.193 53 P CA 0.162 63.284 63.100 0.037 0.000 0.770 53 P CB 0.674 32.391 31.700 0.029 0.000 0.836 54 G N 1.627 110.455 108.800 0.048 0.000 2.621 54 G HA2 0.219 4.133 3.960 -0.075 0.000 0.271 54 G HA3 0.219 4.133 3.960 -0.075 0.000 0.271 54 G C -0.431 174.474 174.900 0.007 0.000 1.236 54 G CA -0.344 44.779 45.100 0.038 0.000 0.958 54 G HN 0.397 nan 8.290 nan 0.000 0.512 55 T N 1.009 115.528 114.554 -0.058 0.000 2.934 55 T HA 0.186 4.491 4.350 -0.075 0.000 0.306 55 T C 0.864 175.639 174.700 0.124 0.000 1.042 55 T CA 0.377 62.401 62.100 -0.127 0.000 1.145 55 T CB 0.215 68.834 68.868 -0.415 0.000 0.982 55 T HN 0.486 nan 8.240 nan 0.000 0.544 56 T N 4.547 119.172 114.554 0.119 0.000 2.908 56 T HA 0.077 4.382 4.350 -0.075 0.000 0.301 56 T C 0.789 175.702 174.700 0.354 0.000 1.019 56 T CA -0.245 61.996 62.100 0.235 0.000 1.152 56 T CB 0.070 69.104 68.868 0.278 0.000 0.966 56 T HN 0.605 nan 8.240 nan 0.000 0.540 57 K N 3.439 123.987 120.400 0.246 0.000 2.485 57 K HA 0.054 4.329 4.320 -0.075 0.000 0.277 57 K C 0.262 176.953 176.600 0.150 0.000 0.990 57 K CA -0.271 56.109 56.287 0.154 0.000 0.994 57 K CB 0.311 32.836 32.500 0.042 0.000 0.906 57 K HN 0.564 nan 8.250 nan 0.000 0.488 58 R N 1.116 121.668 120.500 0.087 0.000 3.516 58 R HA -0.238 4.057 4.340 -0.075 0.000 0.271 58 R C 0.420 176.771 176.300 0.086 0.000 1.098 58 R CA 0.776 56.906 56.100 0.049 0.000 0.732 58 R CB -2.253 28.029 30.300 -0.029 0.000 1.152 58 R HN 0.822 nan 8.270 nan 0.000 0.455 59 F N 1.801 121.809 119.950 0.097 0.000 2.091 59 F HA -0.114 4.362 4.527 -0.085 0.000 0.299 59 F C -0.643 174.969 175.800 -0.313 0.000 1.103 59 F CA 1.848 59.831 58.000 -0.027 0.000 1.228 59 F CB -0.651 38.406 39.000 0.094 0.000 0.984 59 F HN 0.060 nan 8.300 nan 0.000 0.477 60 P HA -0.165 nan 4.420 nan 0.000 0.215 60 P C 1.230 177.900 177.300 -1.051 0.000 1.153 60 P CA 2.170 64.472 63.100 -1.331 0.000 0.853 60 P CB -0.028 31.241 31.700 -0.719 0.000 0.788 61 E N -1.259 118.614 120.200 -0.545 0.000 2.106 61 E HA -0.114 4.191 4.350 -0.075 0.000 0.192 61 E C 1.969 178.361 176.600 -0.347 0.000 0.984 61 E CA 1.543 57.716 56.400 -0.378 0.000 0.806 61 E CB -1.039 28.532 29.700 -0.215 0.000 0.750 61 E HN 0.201 nan 8.360 nan 0.000 0.458 62 T N 0.171 114.519 114.554 -0.344 0.000 2.737 62 T HA -0.113 4.192 4.350 -0.075 0.000 0.265 62 T C 2.019 176.513 174.700 -0.344 0.000 1.038 62 T CA 1.139 63.077 62.100 -0.270 0.000 1.144 62 T CB -0.244 68.512 68.868 -0.187 0.000 0.866 62 T HN -0.031 nan 8.240 nan 0.000 0.434 63 V N 1.362 120.920 119.914 -0.593 0.000 2.358 63 V HA -0.092 3.983 4.120 -0.075 0.000 0.246 63 V C 2.404 178.316 176.094 -0.304 0.000 1.047 63 V CA 1.200 63.174 62.300 -0.542 0.000 1.035 63 V CB -0.634 30.663 31.823 -0.877 0.000 0.658 63 V HN 0.295 nan 8.190 nan 0.000 0.452 64 L N 0.690 121.678 121.223 -0.391 0.000 2.012 64 L HA -0.126 4.169 4.340 -0.075 0.000 0.210 64 L C 2.484 179.287 176.870 -0.112 0.000 1.073 64 L CA 2.397 57.105 54.840 -0.221 0.000 0.748 64 L CB -0.913 40.960 42.059 -0.310 0.000 0.891 64 L HN 0.246 nan 8.230 nan 0.000 0.431 65 A N -0.667 122.074 122.820 -0.131 0.000 1.877 65 A HA -0.228 4.047 4.320 -0.075 0.000 0.216 65 A C 2.416 180.018 177.584 0.031 0.000 1.186 65 A CA 1.810 53.816 52.037 -0.052 0.000 0.620 65 A CB -0.559 18.401 19.000 -0.066 0.000 0.822 65 A HN 0.473 nan 8.150 nan 0.000 0.443 66 R N -1.298 119.221 120.500 0.032 0.000 2.096 66 R HA -0.162 4.133 4.340 -0.075 0.000 0.235 66 R C 2.349 178.823 176.300 0.290 0.000 1.127 66 R CA 1.396 57.619 56.100 0.204 0.000 0.968 66 R CB -0.853 29.494 30.300 0.078 0.000 0.861 66 R HN 0.677 nan 8.270 nan 0.000 0.440 67 c N 0.273 118.962 118.600 0.148 0.000 2.453 67 c HA -0.061 4.464 4.570 -0.075 0.000 0.277 67 c C 2.615 176.788 174.090 0.138 0.000 1.262 67 c CA 0.580 56.996 56.329 0.145 0.000 1.718 67 c CB -0.731 41.833 42.510 0.090 0.000 2.031 67 c HN 0.276 nan 8.230 nan 0.000 0.480 68 V N 1.550 121.516 119.914 0.088 0.000 2.219 68 V HA -0.283 3.792 4.120 -0.075 0.000 0.248 68 V C 2.542 178.688 176.094 0.086 0.000 1.053 68 V CA 2.588 64.929 62.300 0.067 0.000 1.009 68 V CB -1.005 30.837 31.823 0.031 0.000 0.636 68 V HN 0.640 nan 8.190 nan 0.000 0.445 69 K N -0.915 119.549 120.400 0.106 0.000 2.059 69 K HA -0.300 3.975 4.320 -0.075 0.000 0.212 69 K C 2.211 178.850 176.600 0.066 0.000 1.050 69 K CA 2.476 58.822 56.287 0.098 0.000 0.927 69 K CB -0.496 32.104 32.500 0.166 0.000 0.714 69 K HN 0.559 nan 8.250 nan 0.000 0.447 70 Y N 1.170 121.468 120.300 -0.003 0.000 2.200 70 Y HA -0.218 4.290 4.550 -0.070 0.000 0.290 70 Y C 2.441 178.367 175.900 0.043 0.000 1.137 70 Y CA 2.303 60.352 58.100 -0.084 0.000 1.163 70 Y CB -0.360 37.993 38.460 -0.178 0.000 0.988 70 Y HN 0.350 nan 8.280 nan 0.000 0.518 71 T N -2.723 111.960 114.554 0.215 0.000 2.995 71 T HA -0.109 4.196 4.350 -0.075 0.000 0.269 71 T C 1.502 176.223 174.700 0.035 0.000 1.091 71 T CA 1.398 63.578 62.100 0.133 0.000 1.128 71 T CB -0.305 68.623 68.868 0.100 0.000 0.891 71 T HN 0.458 nan 8.240 nan 0.000 0.492 72 E N 0.685 120.887 120.200 0.003 0.000 2.107 72 E HA 0.064 4.368 4.350 -0.075 0.000 0.191 72 E C 2.008 178.549 176.600 -0.098 0.000 0.982 72 E CA 0.988 57.369 56.400 -0.033 0.000 0.809 72 E CB -0.182 29.502 29.700 -0.026 0.000 0.756 72 E HN 0.557 nan 8.360 nan 0.000 0.459 73 I N -0.215 120.244 120.570 -0.185 0.000 2.400 73 I HA -0.128 3.997 4.170 -0.075 0.000 0.248 73 I C 0.391 176.221 176.117 -0.478 0.000 1.109 73 I CA 0.662 61.743 61.300 -0.366 0.000 1.425 73 I CB 0.065 37.746 38.000 -0.533 0.000 1.094 73 I HN 0.006 nan 8.210 nan 0.000 0.425 74 H N 1.969 120.860 119.070 -0.299 0.000 2.690 74 H HA 0.149 4.665 4.556 -0.068 0.000 0.289 74 H C -1.628 173.655 175.328 -0.075 0.000 1.089 74 H CA -1.825 54.083 56.048 -0.233 0.000 1.299 74 H CB 0.592 30.098 29.762 -0.427 0.000 1.405 74 H HN -0.004 nan 8.280 nan 0.000 0.463 75 P HA -0.209 nan 4.420 nan 0.000 0.220 75 P C 1.207 178.576 177.300 0.114 0.000 1.148 75 P CA 1.056 64.191 63.100 0.057 0.000 0.803 75 P CB 0.538 32.258 31.700 0.033 0.000 0.782 76 E N -0.404 119.878 120.200 0.137 0.000 2.338 76 E HA -0.109 4.196 4.350 -0.075 0.000 0.197 76 E C 1.191 177.923 176.600 0.220 0.000 1.007 76 E CA 0.980 57.479 56.400 0.164 0.000 0.849 76 E CB -0.516 29.268 29.700 0.140 0.000 0.774 76 E HN 0.227 nan 8.360 nan 0.000 0.506 77 M N 0.180 119.885 119.600 0.176 0.000 2.346 77 M HA 0.268 4.703 4.480 -0.075 0.000 0.280 77 M C 1.477 177.771 176.300 -0.011 0.000 1.075 77 M CA -0.121 55.222 55.300 0.072 0.000 0.989 77 M CB 0.010 32.723 32.600 0.188 0.000 1.447 77 M HN 0.009 nan 8.290 nan 0.000 0.511 78 R N 0.659 121.214 120.500 0.091 0.000 2.200 78 R HA -0.159 4.136 4.340 -0.075 0.000 0.234 78 R C 1.990 178.331 176.300 0.068 0.000 1.127 78 R CA 1.463 57.609 56.100 0.077 0.000 0.989 78 R CB -0.226 30.135 30.300 0.102 0.000 0.869 78 R HN 0.580 nan 8.270 nan 0.000 0.459 79 H N -1.720 117.384 119.070 0.058 0.000 2.595 79 H HA 0.146 4.658 4.556 -0.074 0.000 0.265 79 H C 0.515 175.875 175.328 0.054 0.000 0.953 79 H CA -0.183 55.893 56.048 0.048 0.000 1.197 79 H CB -0.393 29.393 29.762 0.041 0.000 1.438 79 H HN -0.160 nan 8.280 nan 0.000 0.531 80 V N 3.099 122.681 119.914 -0.554 0.000 2.752 80 V HA -0.163 3.911 4.120 -0.075 0.000 0.306 80 V C 0.230 176.284 176.094 -0.066 0.000 1.099 80 V CA 0.882 63.005 62.300 -0.294 0.000 1.240 80 V CB 0.296 31.987 31.823 -0.220 0.000 0.887 80 V HN 0.441 nan 8.190 nan 0.000 0.499 81 D N 3.694 124.091 120.400 -0.005 0.000 2.347 81 D HA 0.210 4.805 4.640 -0.075 0.000 0.235 81 D C 0.728 177.054 176.300 0.044 0.000 1.149 81 D CA -0.276 53.742 54.000 0.031 0.000 0.850 81 D CB 1.018 41.846 40.800 0.047 0.000 1.061 81 D HN 0.534 nan 8.370 nan 0.000 0.487 82 c N 2.921 121.552 118.600 0.050 0.000 2.446 82 c HA -0.057 4.468 4.570 -0.075 0.000 0.279 82 c C 2.272 176.429 174.090 0.111 0.000 1.366 82 c CA 0.153 56.526 56.329 0.073 0.000 1.763 82 c CB -0.718 41.826 42.510 0.058 0.000 1.929 82 c HN 0.737 nan 8.230 nan 0.000 0.509 83 Q N 1.529 121.387 119.800 0.097 0.000 2.084 83 Q HA -0.128 4.167 4.340 -0.075 0.000 0.202 83 Q C 2.252 178.335 176.000 0.139 0.000 0.978 83 Q CA 2.134 58.016 55.803 0.132 0.000 0.844 83 Q CB -0.383 28.411 28.738 0.094 0.000 0.898 83 Q HN 0.595 nan 8.270 nan 0.000 0.426 84 S N -1.006 114.750 115.700 0.092 0.000 2.368 84 S HA -0.088 4.337 4.470 -0.075 0.000 0.224 84 S C 1.915 176.559 174.600 0.073 0.000 1.029 84 S CA 1.068 59.307 58.200 0.065 0.000 0.988 84 S CB -0.338 62.892 63.200 0.049 0.000 0.838 84 S HN 0.258 nan 8.310 nan 0.000 0.462 85 V N 1.576 121.552 119.914 0.102 0.000 2.287 85 V HA -0.216 3.859 4.120 -0.075 0.000 0.248 85 V C 1.951 178.170 176.094 0.208 0.000 1.053 85 V CA 1.782 64.160 62.300 0.131 0.000 1.027 85 V CB -0.726 31.175 31.823 0.129 0.000 0.646 85 V HN 0.733 nan 8.190 nan 0.000 0.447 86 W N 1.171 122.499 121.300 0.046 0.000 2.338 86 W HA -0.213 4.397 4.660 -0.082 0.000 0.304 86 W C 2.108 178.659 176.519 0.054 0.000 1.212 86 W CA 1.922 59.281 57.345 0.024 0.000 1.264 86 W CB -0.229 29.199 29.460 -0.054 0.000 1.142 86 W HN 0.346 nan 8.180 nan 0.000 0.512 87 D N 0.680 120.971 120.400 -0.183 0.000 2.117 87 D HA -0.152 4.443 4.640 -0.075 0.000 0.197 87 D C 2.360 178.503 176.300 -0.261 0.000 0.987 87 D CA 2.074 55.898 54.000 -0.293 0.000 0.829 87 D CB -0.777 39.968 40.800 -0.092 0.000 0.961 87 D HN 0.204 nan 8.370 nan 0.000 0.460 88 A N 0.107 122.858 122.820 -0.117 0.000 1.930 88 A HA -0.135 4.140 4.320 -0.075 0.000 0.217 88 A C 2.034 179.591 177.584 -0.045 0.000 1.175 88 A CA 0.673 52.668 52.037 -0.070 0.000 0.627 88 A CB -0.752 18.242 19.000 -0.011 0.000 0.815 88 A HN 0.158 nan 8.150 nan 0.000 0.443 89 F N 0.774 120.606 119.950 -0.197 0.000 2.102 89 F HA -0.079 4.401 4.527 -0.078 0.000 0.298 89 F C 2.186 177.830 175.800 -0.259 0.000 1.105 89 F CA 1.690 59.616 58.000 -0.122 0.000 1.239 89 F CB -0.358 38.574 39.000 -0.114 0.000 0.991 89 F HN 0.112 nan 8.300 nan 0.000 0.474 90 K N -0.348 119.738 120.400 -0.523 0.000 2.044 90 K HA -0.174 4.101 4.320 -0.075 0.000 0.210 90 K C 2.263 178.511 176.600 -0.587 0.000 1.049 90 K CA 1.390 57.177 56.287 -0.833 0.000 0.927 90 K CB -1.035 30.849 32.500 -1.027 0.000 0.713 90 K HN 0.431 nan 8.250 nan 0.000 0.443 91 G N 0.669 109.250 108.800 -0.364 0.000 2.470 91 G HA2 -0.231 3.684 3.960 -0.075 0.000 0.220 91 G HA3 -0.231 3.684 3.960 -0.075 0.000 0.220 91 G C 1.514 176.285 174.900 -0.216 0.000 1.121 91 G CA 0.925 45.870 45.100 -0.258 0.000 0.766 91 G HN 0.370 nan 8.290 nan 0.000 0.553 92 A N 0.514 123.221 122.820 -0.189 0.000 1.972 92 A HA 0.183 4.458 4.320 -0.075 0.000 0.219 92 A C 1.952 179.475 177.584 -0.102 0.000 1.169 92 A CA 1.680 53.549 52.037 -0.281 0.000 0.635 92 A CB -0.335 18.248 19.000 -0.695 0.000 0.810 92 A HN 0.904 nan 8.150 nan 0.000 0.446 93 F N -3.296 116.600 119.950 -0.091 0.000 2.876 93 F HA 0.488 4.974 4.527 -0.069 0.000 0.344 93 F C 0.083 175.897 175.800 0.024 0.000 1.029 93 F CA -1.126 56.882 58.000 0.013 0.000 1.154 93 F CB 0.274 39.380 39.000 0.177 0.000 1.040 93 F HN -0.182 nan 8.300 nan 0.000 0.576 94 I N 2.509 122.680 120.570 -0.666 0.000 2.648 94 I HA 0.051 4.176 4.170 -0.075 0.000 0.284 94 I C 1.099 177.113 176.117 -0.171 0.000 1.153 94 I CA 0.545 61.580 61.300 -0.443 0.000 1.426 94 I CB 0.470 38.170 38.000 -0.501 0.000 1.381 94 I HN 0.512 nan 8.210 nan 0.000 0.571 95 S N 2.986 118.638 115.700 -0.080 0.000 3.382 95 S HA -0.179 4.246 4.470 -0.075 0.000 0.293 95 S C 0.172 174.802 174.600 0.051 0.000 1.262 95 S CA 0.923 59.093 58.200 -0.050 0.000 0.969 95 S CB -0.982 62.163 63.200 -0.092 0.000 1.136 95 S HN 0.690 nan 8.310 nan 0.000 0.635 96 K N 0.869 121.345 120.400 0.127 0.000 2.316 96 K HA 0.375 4.650 4.320 -0.075 0.000 0.251 96 K C -0.245 176.534 176.600 0.300 0.000 0.934 96 K CA -0.884 55.547 56.287 0.239 0.000 0.802 96 K CB 0.999 33.585 32.500 0.144 0.000 1.171 96 K HN 0.245 nan 8.250 nan 0.000 0.426 97 H N 4.782 124.015 119.070 0.271 0.000 2.929 97 H HA 0.030 4.540 4.556 -0.076 0.000 0.317 97 H C -1.811 173.564 175.328 0.078 0.000 1.031 97 H CA -1.177 54.972 56.048 0.169 0.000 1.466 97 H CB 1.112 30.856 29.762 -0.030 0.000 1.482 97 H HN 0.351 nan 8.280 nan 0.000 0.561 98 P HA 0.009 nan 4.420 nan 0.000 0.245 98 P C 0.437 177.665 177.300 -0.120 0.000 1.212 98 P CA 0.326 63.373 63.100 -0.087 0.000 0.774 98 P CB -0.110 31.421 31.700 -0.283 0.000 0.999 99 c N -0.740 117.966 118.600 0.176 0.000 2.881 99 c HA 0.289 4.813 4.570 -0.075 0.000 0.290 99 c C 0.998 175.103 174.090 0.024 0.000 1.362 99 c CA 0.073 56.425 56.329 0.039 0.000 1.757 99 c CB -1.411 41.124 42.510 0.041 0.000 2.265 99 c HN 0.154 nan 8.230 nan 0.000 0.600 100 D N 0.741 121.188 120.400 0.078 0.000 2.819 100 D HA 0.241 4.836 4.640 -0.075 0.000 0.326 100 D C -0.029 176.297 176.300 0.044 0.000 1.408 100 D CA 0.036 54.044 54.000 0.013 0.000 0.811 100 D CB -0.006 40.770 40.800 -0.039 0.000 1.148 100 D HN 0.101 nan 8.370 nan 0.000 0.457 101 I N 1.366 121.971 120.570 0.058 0.000 2.440 101 I HA 0.320 4.445 4.170 -0.075 0.000 0.294 101 I C 1.075 177.242 176.117 0.084 0.000 0.995 101 I CA -0.301 61.048 61.300 0.082 0.000 1.306 101 I CB 1.100 39.178 38.000 0.130 0.000 1.407 101 I HN 0.081 nan 8.210 nan 0.000 0.501 102 T N 0.665 115.268 114.554 0.081 0.000 2.930 102 T HA 0.407 4.712 4.350 -0.075 0.000 0.290 102 T C 0.754 175.538 174.700 0.139 0.000 1.052 102 T CA -0.741 61.410 62.100 0.085 0.000 1.017 102 T CB 2.124 71.019 68.868 0.046 0.000 1.137 102 T HN 0.558 nan 8.240 nan 0.000 0.511 103 E N 0.300 120.576 120.200 0.126 0.000 2.153 103 E HA -0.170 4.135 4.350 -0.075 0.000 0.194 103 E C 1.644 178.318 176.600 0.124 0.000 0.988 103 E CA 1.252 57.741 56.400 0.149 0.000 0.811 103 E CB -0.057 29.692 29.700 0.083 0.000 0.746 103 E HN 0.716 nan 8.360 nan 0.000 0.466 104 E N 0.970 121.211 120.200 0.069 0.000 2.153 104 E HA -0.175 4.130 4.350 -0.075 0.000 0.194 104 E C 1.609 178.219 176.600 0.017 0.000 0.988 104 E CA 0.985 57.408 56.400 0.038 0.000 0.811 104 E CB -0.020 29.692 29.700 0.020 0.000 0.746 104 E HN 0.195 nan 8.360 nan 0.000 0.466 105 D N -0.481 119.913 120.400 -0.010 0.000 2.182 105 D HA -0.169 4.426 4.640 -0.075 0.000 0.201 105 D C 1.010 177.192 176.300 -0.198 0.000 0.986 105 D CA 1.117 55.042 54.000 -0.125 0.000 0.847 105 D CB -0.084 40.597 40.800 -0.198 0.000 0.942 105 D HN 0.374 nan 8.370 nan 0.000 0.467 106 Y N 0.543 120.863 120.300 0.033 0.000 2.466 106 Y HA 0.034 4.557 4.550 -0.045 0.000 0.272 106 Y C 2.197 178.077 175.900 -0.033 0.000 1.169 106 Y CA -0.188 57.913 58.100 0.002 0.000 1.285 106 Y CB 0.427 38.886 38.460 -0.002 0.000 1.078 106 Y HN -0.186 nan 8.280 nan 0.000 0.523 107 Q N 0.231 120.082 119.800 0.085 0.000 2.079 107 Q HA -0.091 4.204 4.340 -0.075 0.000 0.200 107 Q C -0.587 175.429 176.000 0.027 0.000 0.974 107 Q CA 1.262 57.093 55.803 0.046 0.000 0.840 107 Q CB -1.657 27.098 28.738 0.028 0.000 0.898 107 Q HN 0.380 nan 8.270 nan 0.000 0.430 108 P HA -0.156 nan 4.420 nan 0.000 0.216 108 P C 1.579 178.887 177.300 0.013 0.000 1.153 108 P CA 0.866 63.969 63.100 0.005 0.000 0.858 108 P CB -0.106 31.585 31.700 -0.015 0.000 0.789 109 L N -1.756 119.481 121.223 0.024 0.000 2.056 109 L HA -0.122 4.173 4.340 -0.075 0.000 0.207 109 L C 2.141 179.013 176.870 0.002 0.000 1.078 109 L CA 2.015 56.866 54.840 0.017 0.000 0.749 109 L CB -1.156 40.911 42.059 0.014 0.000 0.901 109 L HN -0.128 nan 8.230 nan 0.000 0.433 110 M N -0.345 119.259 119.600 0.006 0.000 2.108 110 M HA -0.252 4.183 4.480 -0.075 0.000 0.261 110 M C 2.318 178.615 176.300 -0.005 0.000 1.066 110 M CA 1.774 57.061 55.300 -0.021 0.000 1.107 110 M CB -1.178 31.410 32.600 -0.021 0.000 1.356 110 M HN 0.345 nan 8.290 nan 0.000 0.406 111 K N 0.593 120.998 120.400 0.008 0.000 2.002 111 K HA -0.126 4.149 4.320 -0.075 0.000 0.209 111 K C 2.009 178.623 176.600 0.022 0.000 1.048 111 K CA 1.189 57.485 56.287 0.016 0.000 0.930 111 K CB -0.141 32.369 32.500 0.017 0.000 0.714 111 K HN 0.257 nan 8.250 nan 0.000 0.438 112 L N -0.138 121.098 121.223 0.021 0.000 2.131 112 L HA -0.094 4.201 4.340 -0.075 0.000 0.210 112 L C 2.203 179.082 176.870 0.015 0.000 1.092 112 L CA 1.227 56.083 54.840 0.026 0.000 0.759 112 L CB -0.354 41.721 42.059 0.026 0.000 0.903 112 L HN 0.408 nan 8.230 nan 0.000 0.435 113 G N -1.189 107.611 108.800 -0.000 0.000 3.141 113 G HA2 -0.008 3.907 3.960 -0.075 0.000 0.218 113 G HA3 -0.008 3.907 3.960 -0.075 0.000 0.218 113 G C 0.505 175.399 174.900 -0.009 0.000 1.170 113 G CA -0.197 44.890 45.100 -0.020 0.000 0.769 113 G HN 0.160 nan 8.290 nan 0.000 0.546 114 T N 0.889 115.452 114.554 0.015 0.000 2.849 114 T HA 0.216 4.521 4.350 -0.075 0.000 0.289 114 T C -0.090 174.637 174.700 0.044 0.000 1.010 114 T CA 0.771 62.888 62.100 0.029 0.000 1.161 114 T CB 0.725 69.617 68.868 0.039 0.000 0.989 114 T HN 0.479 nan 8.240 nan 0.000 0.523 115 Q N 2.211 122.037 119.800 0.044 0.000 2.320 115 Q HA 0.281 4.576 4.340 -0.075 0.000 0.272 115 Q C -1.313 174.716 176.000 0.050 0.000 1.023 115 Q CA -0.672 55.164 55.803 0.056 0.000 0.855 115 Q CB 1.564 30.333 28.738 0.052 0.000 1.367 115 Q HN 0.586 nan 8.270 nan 0.000 0.406 116 T N 2.656 117.232 114.554 0.038 0.000 2.794 116 T HA 0.405 4.710 4.350 -0.075 0.000 0.296 116 T C -0.077 174.606 174.700 -0.027 0.000 0.949 116 T CA -0.385 61.718 62.100 0.005 0.000 1.101 116 T CB 0.572 69.438 68.868 -0.003 0.000 0.905 116 T HN 0.433 nan 8.240 nan 0.000 0.516 117 V N 1.739 121.618 119.914 -0.058 0.000 2.555 117 V HA 0.608 4.683 4.120 -0.075 0.000 0.302 117 V C -2.835 173.111 176.094 -0.248 0.000 1.038 117 V CA -3.139 59.062 62.300 -0.166 0.000 0.887 117 V CB 1.053 32.869 31.823 -0.012 0.000 0.991 117 V HN 0.509 nan 8.190 nan 0.000 0.434 118 P HA 0.130 nan 4.420 nan 0.000 0.261 118 P C 1.093 178.288 177.300 -0.176 0.000 1.203 118 P CA 0.066 63.001 63.100 -0.274 0.000 0.767 118 P CB 0.262 31.760 31.700 -0.337 0.000 0.785 119 c N 1.840 120.374 118.600 -0.110 0.000 2.432 119 c HA -0.066 4.459 4.570 -0.075 0.000 0.282 119 c C 1.570 175.624 174.090 -0.060 0.000 1.388 119 c CA 0.600 56.870 56.329 -0.098 0.000 1.777 119 c CB -1.390 41.074 42.510 -0.078 0.000 1.882 119 c HN 0.543 nan 8.230 nan 0.000 0.520 120 N N 0.605 119.296 118.700 -0.015 0.000 2.322 120 N HA 0.037 4.732 4.740 -0.075 0.000 0.194 120 N C 0.590 176.161 175.510 0.102 0.000 1.126 120 N CA 0.176 53.245 53.050 0.032 0.000 0.845 120 N CB -0.503 38.008 38.487 0.041 0.000 0.976 120 N HN 0.655 nan 8.380 nan 0.000 0.475 121 K N 0.546 121.020 120.400 0.124 0.000 2.676 121 K HA 0.362 4.637 4.320 -0.075 0.000 0.205 121 K C -0.277 176.522 176.600 0.332 0.000 1.084 121 K CA -0.269 56.180 56.287 0.270 0.000 1.057 121 K CB 0.955 33.693 32.500 0.396 0.000 0.791 121 K HN 0.097 nan 8.250 nan 0.000 0.484 122 I N 1.990 122.665 120.570 0.176 0.000 2.428 122 I HA 0.108 4.233 4.170 -0.075 0.000 0.289 122 I C -0.513 175.723 176.117 0.198 0.000 1.019 122 I CA -0.813 60.580 61.300 0.155 0.000 1.351 122 I CB 0.843 38.746 38.000 -0.162 0.000 1.412 122 I HN -0.022 nan 8.210 nan 0.000 0.513 123 L N 8.247 129.650 121.223 0.301 0.000 2.316 123 L HA 0.501 4.796 4.340 -0.075 0.000 0.280 123 L C -0.724 176.328 176.870 0.304 0.000 1.006 123 L CA -0.074 54.908 54.840 0.237 0.000 0.836 123 L CB 0.804 43.038 42.059 0.293 0.000 1.221 123 L HN 0.424 nan 8.230 nan 0.000 0.418 124 L N 4.801 126.110 121.223 0.144 0.000 2.439 124 L HA 0.590 4.885 4.340 -0.075 0.000 0.259 124 L C -0.579 176.303 176.870 0.021 0.000 1.129 124 L CA -0.557 54.323 54.840 0.066 0.000 0.803 124 L CB 1.065 43.128 42.059 0.006 0.000 1.161 124 L HN 0.700 nan 8.230 nan 0.000 0.462 125 W N -0.053 121.190 121.300 -0.096 0.000 3.213 125 W HA 0.576 5.263 4.660 0.045 0.000 0.318 125 W C -1.650 174.763 176.519 -0.178 0.000 1.248 125 W CA -0.851 56.395 57.345 -0.166 0.000 1.187 125 W CB 1.441 30.843 29.460 -0.096 0.000 1.403 125 W HN 0.388 nan 8.180 nan 0.000 0.556 126 S N 1.745 117.522 115.700 0.127 0.000 2.707 126 S HA 0.459 4.884 4.470 -0.075 0.000 0.303 126 S C 0.238 174.986 174.600 0.247 0.000 1.132 126 S CA -0.446 57.806 58.200 0.087 0.000 1.046 126 S CB 0.594 63.788 63.200 -0.010 0.000 1.004 126 S HN 0.618 nan 8.310 nan 0.000 0.483 127 R N 1.891 122.607 120.500 0.361 0.000 3.741 127 R HA -0.194 4.101 4.340 -0.075 0.000 0.292 127 R C -0.087 176.266 176.300 0.089 0.000 1.176 127 R CA 1.319 57.539 56.100 0.200 0.000 0.794 127 R CB -1.889 28.455 30.300 0.074 0.000 1.213 127 R HN 0.649 nan 8.270 nan 0.000 0.494 128 I N -0.489 120.130 120.570 0.082 0.000 2.798 128 I HA 0.065 4.189 4.170 -0.075 0.000 0.323 128 I C 1.176 177.033 176.117 -0.433 0.000 1.468 128 I CA -0.515 60.717 61.300 -0.114 0.000 0.800 128 I CB 0.184 38.173 38.000 -0.020 0.000 2.090 128 I HN 0.162 nan 8.210 nan 0.000 0.584 129 K N -0.727 119.109 120.400 -0.939 0.000 2.155 129 K HA -0.056 4.219 4.320 -0.075 0.000 0.203 129 K C 0.730 176.677 176.600 -1.088 0.000 1.052 129 K CA 1.300 56.550 56.287 -1.729 0.000 0.948 129 K CB 0.014 31.076 32.500 -2.396 0.000 0.728 129 K HN 0.256 nan 8.250 nan 0.000 0.448 130 D N 1.716 121.771 120.400 -0.575 0.000 2.104 130 D HA -0.155 4.440 4.640 -0.075 0.000 0.194 130 D C 1.906 178.114 176.300 -0.153 0.000 0.994 130 D CA 0.906 54.732 54.000 -0.289 0.000 0.830 130 D CB -0.167 40.540 40.800 -0.155 0.000 0.959 130 D HN 0.150 nan 8.370 nan 0.000 0.452 131 L N 0.341 121.494 121.223 -0.116 0.000 2.056 131 L HA -0.136 4.159 4.340 -0.075 0.000 0.207 131 L C 2.194 179.128 176.870 0.108 0.000 1.078 131 L CA 1.282 56.141 54.840 0.032 0.000 0.749 131 L CB -0.353 41.738 42.059 0.053 0.000 0.901 131 L HN -0.019 nan 8.230 nan 0.000 0.433 132 A N -0.545 122.266 122.820 -0.015 0.000 1.892 132 A HA -0.300 3.975 4.320 -0.075 0.000 0.218 132 A C 1.900 179.630 177.584 0.244 0.000 1.188 132 A CA 2.016 54.126 52.037 0.123 0.000 0.631 132 A CB -1.130 17.841 19.000 -0.049 0.000 0.822 132 A HN 0.653 nan 8.150 nan 0.000 0.447 133 H N -1.057 118.019 119.070 0.011 0.000 2.353 133 H HA -0.129 4.362 4.556 -0.109 0.000 0.300 133 H C 2.439 177.802 175.328 0.060 0.000 1.090 133 H CA 1.273 57.341 56.048 0.033 0.000 1.327 133 H CB -0.039 29.706 29.762 -0.029 0.000 1.383 133 H HN 0.618 nan 8.280 nan 0.000 0.508 134 Q N 0.154 120.070 119.800 0.194 0.000 2.096 134 Q HA -0.187 4.108 4.340 -0.075 0.000 0.204 134 Q C 2.056 178.146 176.000 0.150 0.000 0.982 134 Q CA 1.673 57.557 55.803 0.136 0.000 0.850 134 Q CB -0.168 28.638 28.738 0.114 0.000 0.901 134 Q HN 0.470 nan 8.270 nan 0.000 0.422 135 F N 1.301 121.310 119.950 0.099 0.000 2.084 135 F HA -0.226 4.250 4.527 -0.085 0.000 0.296 135 F C 2.530 178.366 175.800 0.061 0.000 1.111 135 F CA 1.745 59.803 58.000 0.098 0.000 1.224 135 F CB -0.363 38.797 39.000 0.267 0.000 0.991 135 F HN 0.079 nan 8.300 nan 0.000 0.471 136 T N -1.805 112.664 114.554 -0.141 0.000 2.915 136 T HA -0.185 4.120 4.350 -0.075 0.000 0.269 136 T C 1.647 176.187 174.700 -0.266 0.000 1.071 136 T CA 1.398 63.298 62.100 -0.333 0.000 1.132 136 T CB -0.637 68.174 68.868 -0.095 0.000 0.878 136 T HN 0.501 nan 8.240 nan 0.000 0.479 137 Q N 0.457 120.180 119.800 -0.129 0.000 2.364 137 Q HA 0.011 4.306 4.340 -0.075 0.000 0.209 137 Q C 2.382 178.301 176.000 -0.134 0.000 0.977 137 Q CA 0.871 56.612 55.803 -0.103 0.000 0.885 137 Q CB -0.335 28.385 28.738 -0.031 0.000 0.941 137 Q HN 0.469 nan 8.270 nan 0.000 0.464 138 V N 1.146 120.950 119.914 -0.184 0.000 2.270 138 V HA -0.242 3.833 4.120 -0.075 0.000 0.245 138 V C 1.706 177.705 176.094 -0.159 0.000 1.043 138 V CA 2.218 64.422 62.300 -0.160 0.000 1.014 138 V CB -0.257 31.459 31.823 -0.179 0.000 0.645 138 V HN 0.573 nan 8.190 nan 0.000 0.447 139 Q N -1.476 118.194 119.800 -0.216 0.000 1.936 139 Q HA 0.271 4.566 4.340 -0.075 0.000 0.196 139 Q C 0.073 175.953 176.000 -0.199 0.000 0.792 139 Q CA -0.399 55.302 55.803 -0.170 0.000 0.972 139 Q CB 0.350 29.011 28.738 -0.128 0.000 1.235 139 Q HN 0.497 nan 8.270 nan 0.000 0.419 140 R N 0.876 121.203 120.500 -0.289 0.000 3.422 140 R HA -0.173 4.122 4.340 -0.075 0.000 0.267 140 R C -0.121 175.972 176.300 -0.345 0.000 1.074 140 R CA 0.947 56.818 56.100 -0.381 0.000 0.718 140 R CB -1.784 28.336 30.300 -0.299 0.000 1.157 140 R HN 0.383 nan 8.270 nan 0.000 0.440 141 D N -0.072 120.131 120.400 -0.329 0.000 2.178 141 D HA -0.043 4.552 4.640 -0.075 0.000 0.202 141 D C 0.911 177.194 176.300 -0.030 0.000 0.974 141 D CA 1.474 55.389 54.000 -0.143 0.000 0.841 141 D CB 0.196 40.916 40.800 -0.133 0.000 0.953 141 D HN 0.399 nan 8.370 nan 0.000 0.478 142 M N -1.289 118.222 119.600 -0.147 0.000 2.704 142 M HA 0.398 4.833 4.480 -0.075 0.000 0.284 142 M C -1.334 174.830 176.300 -0.227 0.000 1.275 142 M CA -0.733 54.609 55.300 0.070 0.000 0.811 142 M CB 2.570 35.353 32.600 0.305 0.000 1.741 142 M HN -0.343 nan 8.290 nan 0.000 0.458 143 F N 0.176 120.265 119.950 0.232 0.000 2.518 143 F HA 0.495 4.968 4.527 -0.090 0.000 0.323 143 F C 0.520 176.575 175.800 0.425 0.000 1.129 143 F CA -0.718 57.455 58.000 0.288 0.000 0.920 143 F CB 1.976 41.146 39.000 0.284 0.000 1.160 143 F HN 0.512 nan 8.300 nan 0.000 0.440 144 T N -0.240 114.620 114.554 0.509 0.000 2.897 144 T HA 0.273 4.578 4.350 -0.075 0.000 0.278 144 T C 0.875 175.731 174.700 0.259 0.000 0.981 144 T CA -0.726 61.702 62.100 0.547 0.000 0.973 144 T CB 1.114 70.359 68.868 0.628 0.000 1.092 144 T HN 0.548 nan 8.240 nan 0.000 0.543 145 L N 0.371 121.527 121.223 -0.113 0.000 2.187 145 L HA 0.055 4.350 4.340 -0.075 0.000 0.213 145 L C 2.020 178.860 176.870 -0.050 0.000 1.100 145 L CA 1.847 56.297 54.840 -0.651 0.000 0.765 145 L CB -1.176 40.600 42.059 -0.472 0.000 0.904 145 L HN 0.765 nan 8.230 nan 0.000 0.437 146 E N -0.686 119.650 120.200 0.226 0.000 2.502 146 E HA -0.052 4.253 4.350 -0.075 0.000 0.194 146 E C 1.337 178.078 176.600 0.235 0.000 1.062 146 E CA 0.385 56.938 56.400 0.254 0.000 0.867 146 E CB -0.133 29.690 29.700 0.204 0.000 0.888 146 E HN 0.490 nan 8.360 nan 0.000 0.510 147 D N 0.260 120.791 120.400 0.219 0.000 2.355 147 D HA -0.036 4.558 4.640 -0.075 0.000 0.218 147 D C 0.574 177.038 176.300 0.273 0.000 1.004 147 D CA 0.581 54.741 54.000 0.267 0.000 0.880 147 D CB 0.166 41.150 40.800 0.307 0.000 0.911 147 D HN 0.231 nan 8.370 nan 0.000 0.528 148 T N -1.447 113.195 114.554 0.146 0.000 2.918 148 T HA 0.193 4.498 4.350 -0.075 0.000 0.283 148 T C 1.346 175.850 174.700 -0.327 0.000 1.001 148 T CA -0.832 61.271 62.100 0.006 0.000 1.041 148 T CB 2.091 70.948 68.868 -0.019 0.000 1.028 148 T HN -0.186 nan 8.240 nan 0.000 0.511 149 L N 1.927 122.714 121.223 -0.727 0.000 1.990 149 L HA -0.054 4.241 4.340 -0.075 0.000 0.213 149 L C 2.263 178.928 176.870 -0.341 0.000 1.072 149 L CA 1.762 55.973 54.840 -1.048 0.000 0.755 149 L CB -1.092 40.574 42.059 -0.655 0.000 0.889 149 L HN 0.840 nan 8.230 nan 0.000 0.432 150 L N -0.997 120.134 121.223 -0.153 0.000 2.056 150 L HA -0.075 4.220 4.340 -0.075 0.000 0.207 150 L C 2.542 179.505 176.870 0.155 0.000 1.078 150 L CA 1.138 55.986 54.840 0.015 0.000 0.749 150 L CB -1.372 40.667 42.059 -0.034 0.000 0.901 150 L HN 0.479 nan 8.230 nan 0.000 0.433 151 G N -1.090 107.798 108.800 0.146 0.000 2.408 151 G HA2 -0.333 3.582 3.960 -0.075 0.000 0.217 151 G HA3 -0.333 3.582 3.960 -0.075 0.000 0.217 151 G C 1.518 176.650 174.900 0.388 0.000 1.150 151 G CA 0.565 45.890 45.100 0.375 0.000 0.776 151 G HN 0.339 nan 8.290 nan 0.000 0.542 152 Y N 1.055 121.416 120.300 0.102 0.000 2.181 152 Y HA -0.031 4.468 4.550 -0.086 0.000 0.288 152 Y C 2.605 178.569 175.900 0.107 0.000 1.146 152 Y CA 1.210 59.374 58.100 0.107 0.000 1.164 152 Y CB -0.088 38.407 38.460 0.058 0.000 0.982 152 Y HN 0.094 nan 8.280 nan 0.000 0.515 153 L N -0.586 120.731 121.223 0.157 0.000 2.042 153 L HA -0.238 4.057 4.340 -0.075 0.000 0.210 153 L C 2.520 179.390 176.870 -0.000 0.000 1.076 153 L CA 1.464 56.339 54.840 0.059 0.000 0.749 153 L CB -0.768 41.364 42.059 0.121 0.000 0.893 153 L HN 0.347 nan 8.230 nan 0.000 0.432 154 A N -1.793 121.072 122.820 0.075 0.000 2.220 154 A HA -0.020 4.255 4.320 -0.075 0.000 0.211 154 A C 0.602 178.487 177.584 0.501 0.000 1.176 154 A CA -0.209 51.884 52.037 0.093 0.000 0.834 154 A CB -0.191 18.532 19.000 -0.460 0.000 0.868 154 A HN 0.250 nan 8.150 nan 0.000 0.488 155 D N 1.183 121.878 120.400 0.492 0.000 2.493 155 D HA 0.134 4.729 4.640 -0.075 0.000 0.240 155 D C -0.040 176.453 176.300 0.322 0.000 1.142 155 D CA 1.030 55.328 54.000 0.497 0.000 0.872 155 D CB 0.170 41.150 40.800 0.301 0.000 1.173 155 D HN 0.251 nan 8.370 nan 0.000 0.467 156 D N 1.103 121.692 120.400 0.315 0.000 3.028 156 D HA -0.198 4.396 4.640 -0.075 0.000 0.207 156 D C -0.163 176.286 176.300 0.249 0.000 1.100 156 D CA 0.670 54.797 54.000 0.212 0.000 0.995 156 D CB -1.187 39.690 40.800 0.127 0.000 1.108 156 D HN 0.384 nan 8.370 nan 0.000 0.421 157 L N -0.050 121.404 121.223 0.384 0.000 2.334 157 L HA 0.582 4.877 4.340 -0.075 0.000 0.270 157 L C 0.740 177.871 176.870 0.435 0.000 1.018 157 L CA -0.315 54.783 54.840 0.430 0.000 0.811 157 L CB 1.968 44.361 42.059 0.555 0.000 1.271 157 L HN -0.229 nan 8.230 nan 0.000 0.443 158 T N 0.113 114.824 114.554 0.261 0.000 2.893 158 T HA 0.677 4.982 4.350 -0.075 0.000 0.291 158 T C -1.527 173.069 174.700 -0.174 0.000 1.028 158 T CA -0.456 61.615 62.100 -0.049 0.000 0.995 158 T CB 1.609 70.430 68.868 -0.079 0.000 1.051 158 T HN 0.659 nan 8.240 nan 0.000 0.470 159 W N 0.724 121.666 121.300 -0.597 0.000 3.419 159 W HA 0.630 5.227 4.660 -0.105 0.000 0.298 159 W C -1.391 174.699 176.519 -0.716 0.000 1.260 159 W CA -1.287 55.490 57.345 -0.947 0.000 1.199 159 W CB 0.010 28.395 29.460 -1.792 0.000 1.349 159 W HN 1.012 nan 8.180 nan 0.000 0.557 160 c N 1.195 119.563 118.600 -0.387 0.000 3.312 160 c HA 1.014 5.539 4.570 -0.075 0.000 0.332 160 c C 0.309 174.534 174.090 0.225 0.000 1.340 160 c CA 0.072 56.306 56.329 -0.158 0.000 1.265 160 c CB 1.421 43.793 42.510 -0.230 0.000 1.563 160 c HN 1.614 nan 8.230 nan 0.000 0.471 161 G N 0.038 109.068 108.800 0.384 0.000 3.212 161 G HA2 0.819 4.734 3.960 -0.075 0.000 0.188 161 G HA3 0.819 4.734 3.960 -0.075 0.000 0.188 161 G C -1.408 173.586 174.900 0.158 0.000 1.254 161 G CA -0.539 44.720 45.100 0.265 0.000 0.957 161 G HN 0.954 nan 8.290 nan 0.000 0.596 162 E N -1.152 119.120 120.200 0.121 0.000 2.340 162 E HA 0.354 4.659 4.350 -0.075 0.000 0.273 162 E C -1.655 175.028 176.600 0.139 0.000 0.891 162 E CA -0.730 55.739 56.400 0.115 0.000 0.757 162 E CB 2.876 32.626 29.700 0.084 0.000 1.231 162 E HN 0.273 nan 8.360 nan 0.000 0.439 163 F N 2.727 122.682 119.950 0.009 0.000 2.529 163 F HA 0.067 4.549 4.527 -0.076 0.000 0.365 163 F C 0.624 176.449 175.800 0.041 0.000 1.102 163 F CA 0.167 58.201 58.000 0.056 0.000 1.271 163 F CB 0.238 39.319 39.000 0.136 0.000 1.120 163 F HN 0.547 nan 8.300 nan 0.000 0.579 164 D N 2.346 122.371 120.400 -0.625 0.000 3.070 164 D HA -0.242 4.352 4.640 -0.075 0.000 0.220 164 D C 0.018 176.177 176.300 -0.236 0.000 1.176 164 D CA 1.558 55.217 54.000 -0.569 0.000 0.924 164 D CB -1.300 39.021 40.800 -0.799 0.000 1.124 164 D HN 0.604 nan 8.370 nan 0.000 0.411 165 T N -1.718 112.760 114.554 -0.126 0.000 2.916 165 T HA 0.509 4.814 4.350 -0.075 0.000 0.292 165 T C 0.836 175.503 174.700 -0.055 0.000 1.064 165 T CA 0.115 62.173 62.100 -0.070 0.000 1.011 165 T CB 1.470 70.322 68.868 -0.026 0.000 1.152 165 T HN -0.085 nan 8.240 nan 0.000 0.510 166 S N 1.409 117.084 115.700 -0.042 0.000 2.614 166 S HA 0.325 4.749 4.470 -0.075 0.000 0.230 166 S C 0.321 174.913 174.600 -0.013 0.000 0.952 166 S CA -0.447 57.725 58.200 -0.047 0.000 0.949 166 S CB -0.364 62.806 63.200 -0.050 0.000 0.786 166 S HN 0.553 nan 8.310 nan 0.000 0.478 167 K N 1.251 121.662 120.400 0.018 0.000 2.237 167 K HA 0.384 4.659 4.320 -0.075 0.000 0.270 167 K C -0.192 176.445 176.600 0.062 0.000 1.015 167 K CA -0.330 55.994 56.287 0.061 0.000 0.949 167 K CB 0.731 33.276 32.500 0.076 0.000 0.976 167 K HN 0.286 nan 8.250 nan 0.000 0.472 168 I N 2.244 122.860 120.570 0.077 0.000 2.575 168 I HA -0.041 4.084 4.170 -0.075 0.000 0.285 168 I C 0.467 176.501 176.117 -0.138 0.000 1.085 168 I CA -0.310 60.973 61.300 -0.028 0.000 1.403 168 I CB 0.609 38.511 38.000 -0.162 0.000 1.409 168 I HN 0.533 nan 8.210 nan 0.000 0.557 169 N N 5.773 124.397 118.700 -0.126 0.000 2.500 169 N HA 0.118 4.813 4.740 -0.075 0.000 0.236 169 N C -0.168 175.257 175.510 -0.142 0.000 1.022 169 N CA -0.003 53.019 53.050 -0.047 0.000 0.935 169 N CB 0.395 38.922 38.487 0.067 0.000 1.147 169 N HN 0.365 nan 8.380 nan 0.000 0.512 170 Y N 1.065 121.415 120.300 0.084 0.000 2.466 170 Y HA 0.148 4.653 4.550 -0.075 0.000 0.272 170 Y C 1.777 177.708 175.900 0.053 0.000 1.169 170 Y CA 0.034 58.174 58.100 0.066 0.000 1.285 170 Y CB 0.605 39.105 38.460 0.066 0.000 1.078 170 Y HN 0.469 nan 8.280 nan 0.000 0.523 171 Q N -0.118 119.777 119.800 0.159 0.000 2.304 171 Q HA 0.143 4.438 4.340 -0.075 0.000 0.204 171 Q C 0.634 176.691 176.000 0.095 0.000 0.936 171 Q CA 0.899 56.766 55.803 0.108 0.000 0.878 171 Q CB 0.506 29.284 28.738 0.066 0.000 0.983 171 Q HN 0.385 nan 8.270 nan 0.000 0.516 172 S N -1.431 114.343 115.700 0.125 0.000 2.565 172 S HA 0.611 5.035 4.470 -0.075 0.000 0.269 172 S C -0.922 173.809 174.600 0.218 0.000 1.153 172 S CA -0.955 57.345 58.200 0.167 0.000 0.835 172 S CB 1.624 64.941 63.200 0.195 0.000 1.122 172 S HN 0.168 nan 8.310 nan 0.000 0.462 173 c N 1.438 120.102 118.600 0.105 0.000 2.994 173 c HA 0.764 5.289 4.570 -0.075 0.000 0.304 173 c C -2.735 171.203 174.090 -0.253 0.000 1.273 173 c CA -1.352 54.892 56.329 -0.142 0.000 1.537 173 c CB 1.630 44.005 42.510 -0.226 0.000 2.001 173 c HN 0.768 nan 8.230 nan 0.000 0.471 174 P HA 0.089 nan 4.420 nan 0.000 0.265 174 P C -0.938 176.252 177.300 -0.182 0.000 1.193 174 P CA 0.472 63.253 63.100 -0.531 0.000 0.765 174 P CB 0.343 31.566 31.700 -0.794 0.000 0.823 175 D N 1.880 122.261 120.400 -0.032 0.000 2.308 175 D HA 0.038 4.632 4.640 -0.075 0.000 0.251 175 D C 0.739 177.080 176.300 0.067 0.000 1.127 175 D CA -0.276 53.750 54.000 0.043 0.000 0.876 175 D CB 0.371 41.220 40.800 0.082 0.000 1.176 175 D HN 0.360 nan 8.370 nan 0.000 0.446 176 W N 4.527 125.786 121.300 -0.067 0.000 2.342 176 W HA -0.178 4.448 4.660 -0.056 0.000 0.297 176 W C 1.775 178.274 176.519 -0.034 0.000 1.213 176 W CA 1.177 58.488 57.345 -0.057 0.000 1.251 176 W CB 0.147 29.580 29.460 -0.044 0.000 1.136 176 W HN 0.452 nan 8.180 nan 0.000 0.526 177 R N -0.162 120.488 120.500 0.249 0.000 2.052 177 R HA -0.050 4.244 4.340 -0.075 0.000 0.226 177 R C 2.248 178.532 176.300 -0.027 0.000 1.145 177 R CA 1.635 57.790 56.100 0.092 0.000 0.952 177 R CB -0.442 29.983 30.300 0.210 0.000 0.847 177 R HN 0.073 nan 8.270 nan 0.000 0.431 178 K N -0.139 120.280 120.400 0.032 0.000 2.155 178 K HA -0.058 4.217 4.320 -0.075 0.000 0.203 178 K C 1.168 177.786 176.600 0.030 0.000 1.052 178 K CA 1.180 57.487 56.287 0.033 0.000 0.948 178 K CB 0.207 32.748 32.500 0.068 0.000 0.728 178 K HN 0.180 nan 8.250 nan 0.000 0.448 179 D N -0.906 119.505 120.400 0.017 0.000 2.943 179 D HA 0.075 4.670 4.640 -0.075 0.000 0.282 179 D C 0.549 176.813 176.300 -0.060 0.000 1.148 179 D CA 0.771 54.803 54.000 0.053 0.000 1.006 179 D CB 0.521 41.385 40.800 0.107 0.000 1.168 179 D HN 0.286 nan 8.370 nan 0.000 0.450 180 c N -0.335 118.162 118.600 -0.171 0.000 3.292 180 c HA 0.456 4.981 4.570 -0.075 0.000 0.368 180 c C 1.365 175.256 174.090 -0.331 0.000 1.141 180 c CA -0.454 55.731 56.329 -0.239 0.000 1.194 180 c CB 0.952 43.355 42.510 -0.180 0.000 1.533 180 c HN 0.231 nan 8.230 nan 0.000 0.532 181 S N 0.684 116.115 115.700 -0.449 0.000 2.446 181 S HA -0.032 4.393 4.470 -0.075 0.000 0.225 181 S C 0.558 175.096 174.600 -0.104 0.000 1.016 181 S CA 0.917 58.809 58.200 -0.513 0.000 0.943 181 S CB -0.510 62.309 63.200 -0.634 0.000 0.786 181 S HN 0.821 nan 8.310 nan 0.000 0.508 182 N N 3.943 122.583 118.700 -0.100 0.000 3.091 182 N HA 0.179 4.874 4.740 -0.075 0.000 0.301 182 N C -0.435 175.064 175.510 -0.018 0.000 1.325 182 N CA -0.108 52.931 53.050 -0.018 0.000 1.143 182 N CB -0.409 38.063 38.487 -0.025 0.000 1.450 182 N HN 0.723 nan 8.380 nan 0.000 0.542 183 N N -1.234 117.448 118.700 -0.029 0.000 2.477 183 N HA 0.341 5.036 4.740 -0.075 0.000 0.284 183 N C -2.245 173.239 175.510 -0.043 0.000 1.182 183 N CA -1.445 51.547 53.050 -0.098 0.000 0.949 183 N CB 1.846 40.214 38.487 -0.199 0.000 1.204 183 N HN -0.234 nan 8.380 nan 0.000 0.526 184 P HA -0.132 nan 4.420 nan 0.000 0.216 184 P C 1.613 178.812 177.300 -0.169 0.000 1.153 184 P CA 0.944 64.034 63.100 -0.016 0.000 0.858 184 P CB 0.248 31.781 31.700 -0.279 0.000 0.789 185 V N -0.631 118.902 119.914 -0.635 0.000 2.323 185 V HA -0.187 3.888 4.120 -0.075 0.000 0.244 185 V C 2.343 178.407 176.094 -0.050 0.000 1.041 185 V CA 2.287 64.156 62.300 -0.719 0.000 1.025 185 V CB -1.382 29.964 31.823 -0.795 0.000 0.656 185 V HN 0.134 nan 8.190 nan 0.000 0.451 186 S N -0.040 115.690 115.700 0.049 0.000 2.368 186 S HA -0.151 4.274 4.470 -0.075 0.000 0.225 186 S C 2.004 176.726 174.600 0.203 0.000 1.030 186 S CA 1.433 59.758 58.200 0.208 0.000 0.999 186 S CB -0.181 63.219 63.200 0.334 0.000 0.844 186 S HN 0.371 nan 8.310 nan 0.000 0.459 187 V N 1.392 121.411 119.914 0.175 0.000 2.358 187 V HA -0.135 3.940 4.120 -0.075 0.000 0.246 187 V C 1.845 177.965 176.094 0.042 0.000 1.047 187 V CA 1.669 64.076 62.300 0.177 0.000 1.035 187 V CB -0.755 31.230 31.823 0.270 0.000 0.658 187 V HN 0.514 nan 8.190 nan 0.000 0.452 188 F N 0.033 119.823 119.950 -0.268 0.000 2.069 188 F HA -0.237 4.236 4.527 -0.091 0.000 0.298 188 F C 2.053 177.597 175.800 -0.427 0.000 1.113 188 F CA 1.896 59.431 58.000 -0.774 0.000 1.214 188 F CB -0.433 38.139 39.000 -0.714 0.000 0.978 188 F HN 0.158 nan 8.300 nan 0.000 0.474 189 W N 0.870 122.180 121.300 0.016 0.000 2.388 189 W HA -0.115 4.460 4.660 -0.140 0.000 0.294 189 W C 2.661 179.074 176.519 -0.177 0.000 1.212 189 W CA 1.274 58.567 57.345 -0.086 0.000 1.271 189 W CB -0.398 29.107 29.460 0.074 0.000 1.126 189 W HN -0.035 nan 8.180 nan 0.000 0.535 190 K N -0.036 120.426 120.400 0.102 0.000 2.057 190 K HA -0.159 4.116 4.320 -0.075 0.000 0.207 190 K C 1.805 178.383 176.600 -0.037 0.000 1.049 190 K CA 2.042 58.357 56.287 0.047 0.000 0.931 190 K CB -0.350 32.194 32.500 0.074 0.000 0.714 190 K HN -0.030 nan 8.250 nan 0.000 0.440 191 T N 0.920 115.395 114.554 -0.132 0.000 2.737 191 T HA -0.127 4.178 4.350 -0.075 0.000 0.265 191 T C 1.880 176.453 174.700 -0.211 0.000 1.038 191 T CA 1.628 63.632 62.100 -0.160 0.000 1.144 191 T CB -0.346 68.409 68.868 -0.190 0.000 0.866 191 T HN 0.293 nan 8.240 nan 0.000 0.434 192 V N 0.262 119.934 119.914 -0.404 0.000 2.515 192 V HA -0.069 4.006 4.120 -0.075 0.000 0.250 192 V C 2.344 178.382 176.094 -0.092 0.000 1.058 192 V CA 1.733 63.823 62.300 -0.350 0.000 1.064 192 V CB -1.084 30.333 31.823 -0.677 0.000 0.675 192 V HN 0.316 nan 8.190 nan 0.000 0.461 193 S N 0.138 115.824 115.700 -0.023 0.000 2.383 193 S HA -0.097 4.328 4.470 -0.075 0.000 0.227 193 S C 2.073 176.732 174.600 0.098 0.000 1.026 193 S CA 1.736 59.985 58.200 0.081 0.000 0.981 193 S CB -0.465 62.772 63.200 0.063 0.000 0.818 193 S HN 0.694 nan 8.310 nan 0.000 0.472 194 R N 1.203 121.727 120.500 0.039 0.000 2.081 194 R HA -0.004 4.291 4.340 -0.075 0.000 0.235 194 R C 2.419 178.746 176.300 0.046 0.000 1.131 194 R CA 1.168 57.289 56.100 0.035 0.000 0.960 194 R CB -0.092 30.216 30.300 0.013 0.000 0.856 194 R HN 0.281 nan 8.270 nan 0.000 0.436 195 R N -0.734 119.791 120.500 0.041 0.000 2.081 195 R HA -0.156 4.139 4.340 -0.075 0.000 0.235 195 R C 2.188 178.561 176.300 0.121 0.000 1.131 195 R CA 1.547 57.678 56.100 0.052 0.000 0.960 195 R CB -0.428 29.885 30.300 0.021 0.000 0.856 195 R HN 0.218 nan 8.270 nan 0.000 0.436 196 F N 1.375 121.314 119.950 -0.018 0.000 2.146 196 F HA -0.094 4.459 4.527 0.043 0.000 0.298 196 F C 2.296 178.102 175.800 0.011 0.000 1.096 196 F CA 1.155 59.160 58.000 0.008 0.000 1.275 196 F CB -0.453 38.565 39.000 0.030 0.000 1.008 196 F HN -0.028 nan 8.300 nan 0.000 0.480 197 A N -0.031 122.831 122.820 0.069 0.000 1.902 197 A HA -0.202 4.073 4.320 -0.075 0.000 0.217 197 A C 2.087 179.625 177.584 -0.078 0.000 1.181 197 A CA 1.778 53.788 52.037 -0.045 0.000 0.623 197 A CB -0.891 18.114 19.000 0.009 0.000 0.818 197 A HN 0.526 nan 8.150 nan 0.000 0.443 198 E N -0.339 119.840 120.200 -0.035 0.000 2.265 198 E HA -0.089 4.215 4.350 -0.075 0.000 0.196 198 E C 1.970 178.534 176.600 -0.060 0.000 0.996 198 E CA 0.759 57.137 56.400 -0.037 0.000 0.832 198 E CB -0.214 29.479 29.700 -0.012 0.000 0.756 198 E HN 0.648 nan 8.360 nan 0.000 0.491 199 A N 1.127 123.890 122.820 -0.094 0.000 2.123 199 A HA 0.275 4.550 4.320 -0.075 0.000 0.214 199 A C 1.261 178.755 177.584 -0.151 0.000 1.152 199 A CA 0.402 52.373 52.037 -0.111 0.000 0.728 199 A CB 0.063 18.995 19.000 -0.114 0.000 0.814 199 A HN 0.208 nan 8.150 nan 0.000 0.464 200 A N -0.484 122.225 122.820 -0.186 0.000 2.407 200 A HA 0.492 4.767 4.320 -0.075 0.000 0.248 200 A C 0.452 177.975 177.584 -0.102 0.000 1.082 200 A CA 0.262 52.195 52.037 -0.172 0.000 0.785 200 A CB -0.412 18.476 19.000 -0.186 0.000 1.020 200 A HN 1.361 nan 8.150 nan 0.000 0.489 201 c N 0.239 118.791 118.600 -0.080 0.000 3.285 201 c HA 0.875 5.400 4.570 -0.075 0.000 0.320 201 c C 0.069 174.134 174.090 -0.041 0.000 1.411 201 c CA -0.042 56.255 56.329 -0.053 0.000 1.429 201 c CB 0.790 43.275 42.510 -0.042 0.000 1.812 201 c HN 1.055 nan 8.230 nan 0.000 0.454 202 D N 0.150 120.531 120.400 -0.031 0.000 3.955 202 D HA -0.205 4.390 4.640 -0.075 0.000 0.142 202 D C -0.250 176.025 176.300 -0.041 0.000 0.877 202 D CA 1.708 55.695 54.000 -0.021 0.000 1.100 202 D CB -1.425 39.376 40.800 0.001 0.000 0.533 202 D HN 0.935 nan 8.370 nan 0.000 0.546 203 V N 1.236 121.128 119.914 -0.036 0.000 2.383 203 V HA 0.491 4.566 4.120 -0.075 0.000 0.275 203 V C 0.337 176.346 176.094 -0.141 0.000 1.036 203 V CA -0.600 61.632 62.300 -0.115 0.000 0.889 203 V CB 1.551 33.310 31.823 -0.107 0.000 0.985 203 V HN 0.314 nan 8.190 nan 0.000 0.459 204 V N 4.891 124.673 119.914 -0.219 0.000 2.459 204 V HA 0.463 4.538 4.120 -0.075 0.000 0.295 204 V C -0.469 175.413 176.094 -0.354 0.000 1.029 204 V CA -0.718 61.482 62.300 -0.167 0.000 0.874 204 V CB 1.588 33.350 31.823 -0.101 0.000 0.985 204 V HN 0.912 nan 8.190 nan 0.000 0.438 205 H N 1.864 120.804 119.070 -0.218 0.000 2.479 205 H HA 0.763 5.270 4.556 -0.080 0.000 0.335 205 H C -0.524 174.567 175.328 -0.394 0.000 1.142 205 H CA -0.461 55.310 56.048 -0.460 0.000 1.234 205 H CB 2.006 31.291 29.762 -0.795 0.000 1.503 205 H HN 0.473 nan 8.280 nan 0.000 0.510 206 V N 3.912 123.602 119.914 -0.375 0.000 2.686 206 V HA 0.342 4.417 4.120 -0.075 0.000 0.306 206 V C -0.976 174.932 176.094 -0.310 0.000 1.065 206 V CA -0.718 61.373 62.300 -0.348 0.000 0.894 206 V CB 1.485 32.987 31.823 -0.535 0.000 1.004 206 V HN 0.734 nan 8.190 nan 0.000 0.424 207 M N 7.136 126.636 119.600 -0.167 0.000 2.144 207 M HA 0.527 4.962 4.480 -0.075 0.000 0.356 207 M C -1.024 175.247 176.300 -0.047 0.000 1.217 207 M CA -0.115 55.167 55.300 -0.030 0.000 1.087 207 M CB 1.195 33.836 32.600 0.070 0.000 1.609 207 M HN 0.458 nan 8.290 nan 0.000 0.467 208 L N 1.684 122.892 121.223 -0.025 0.000 2.342 208 L HA 0.443 4.738 4.340 -0.075 0.000 0.271 208 L C -0.307 176.570 176.870 0.011 0.000 1.008 208 L CA -0.970 53.864 54.840 -0.010 0.000 0.818 208 L CB 1.880 43.949 42.059 0.017 0.000 1.296 208 L HN 0.506 nan 8.230 nan 0.000 0.427 209 D N 1.288 121.698 120.400 0.016 0.000 2.393 209 D HA 0.162 4.756 4.640 -0.075 0.000 0.232 209 D C 0.987 177.276 176.300 -0.019 0.000 1.192 209 D CA -0.082 53.918 54.000 0.000 0.000 0.882 209 D CB 1.642 42.445 40.800 0.005 0.000 1.038 209 D HN 0.660 nan 8.370 nan 0.000 0.499 210 G N 1.997 110.766 108.800 -0.052 0.000 2.848 210 G HA2 -0.139 3.776 3.960 -0.075 0.000 0.208 210 G HA3 -0.139 3.776 3.960 -0.075 0.000 0.208 210 G C 1.225 176.056 174.900 -0.116 0.000 1.152 210 G CA 0.590 45.620 45.100 -0.118 0.000 0.789 210 G HN 0.486 nan 8.290 nan 0.000 0.531 211 S N -0.754 114.907 115.700 -0.064 0.000 2.548 211 S HA 0.291 4.716 4.470 -0.075 0.000 0.215 211 S C 1.053 175.635 174.600 -0.030 0.000 0.976 211 S CA -0.540 57.633 58.200 -0.045 0.000 0.908 211 S CB 0.399 63.584 63.200 -0.024 0.000 0.781 211 S HN 0.248 nan 8.310 nan 0.000 0.519 212 R N 1.222 121.706 120.500 -0.026 0.000 2.500 212 R HA 0.414 4.709 4.340 -0.075 0.000 0.275 212 R C 0.885 177.176 176.300 -0.016 0.000 1.051 212 R CA 0.093 56.183 56.100 -0.017 0.000 1.088 212 R CB 0.698 30.991 30.300 -0.012 0.000 1.063 212 R HN 0.218 nan 8.270 nan 0.000 0.511 213 S N 1.442 117.134 115.700 -0.013 0.000 2.370 213 S HA -0.120 4.304 4.470 -0.075 0.000 0.226 213 S C 0.260 174.856 174.600 -0.007 0.000 1.033 213 S CA 1.445 59.639 58.200 -0.010 0.000 1.011 213 S CB 0.069 63.264 63.200 -0.010 0.000 0.852 213 S HN 0.426 nan 8.310 nan 0.000 0.457 214 K N 0.849 121.241 120.400 -0.012 0.000 2.473 214 K HA 0.400 4.675 4.320 -0.075 0.000 0.246 214 K C 0.234 176.839 176.600 0.008 0.000 1.011 214 K CA -0.165 56.116 56.287 -0.010 0.000 0.984 214 K CB 1.062 33.532 32.500 -0.049 0.000 1.250 214 K HN 0.123 nan 8.250 nan 0.000 0.454 215 I N 1.516 122.113 120.570 0.045 0.000 2.179 215 I HA -0.188 3.937 4.170 -0.075 0.000 0.242 215 I C 0.822 177.034 176.117 0.157 0.000 1.088 215 I CA 1.279 62.622 61.300 0.071 0.000 1.357 215 I CB 0.036 38.074 38.000 0.063 0.000 1.051 215 I HN 0.407 nan 8.210 nan 0.000 0.409 216 F N 2.001 121.976 119.950 0.042 0.000 2.411 216 F HA 0.395 4.872 4.527 -0.083 0.000 0.352 216 F C -0.524 175.310 175.800 0.057 0.000 1.123 216 F CA -1.236 56.815 58.000 0.085 0.000 1.044 216 F CB 0.632 39.685 39.000 0.089 0.000 1.135 216 F HN -0.158 nan 8.300 nan 0.000 0.461 217 D N 5.711 125.717 120.400 -0.655 0.000 2.440 217 D HA 0.229 4.824 4.640 -0.075 0.000 0.239 217 D C 0.427 176.217 176.300 -0.851 0.000 1.084 217 D CA -0.331 53.325 54.000 -0.573 0.000 0.843 217 D CB 1.529 42.176 40.800 -0.255 0.000 1.097 217 D HN 0.692 nan 8.370 nan 0.000 0.531 218 K N 1.749 121.680 120.400 -0.783 0.000 2.280 218 K HA -0.079 4.196 4.320 -0.075 0.000 0.202 218 K C 0.418 176.874 176.600 -0.241 0.000 1.047 218 K CA 0.817 56.804 56.287 -0.500 0.000 0.942 218 K CB 0.398 32.779 32.500 -0.200 0.000 0.739 218 K HN 0.407 nan 8.250 nan 0.000 0.457 219 D N 0.541 120.814 120.400 -0.212 0.000 2.349 219 D HA -0.039 4.556 4.640 -0.075 0.000 0.215 219 D C 0.727 176.919 176.300 -0.180 0.000 1.016 219 D CA 0.316 54.237 54.000 -0.133 0.000 0.870 219 D CB 0.139 40.885 40.800 -0.089 0.000 0.917 219 D HN 0.145 nan 8.370 nan 0.000 0.524 220 S N -0.616 114.966 115.700 -0.197 0.000 2.596 220 S HA 0.078 4.503 4.470 -0.075 0.000 0.260 220 S C 1.494 176.011 174.600 -0.140 0.000 1.336 220 S CA -0.262 57.836 58.200 -0.170 0.000 0.993 220 S CB 1.317 64.459 63.200 -0.097 0.000 0.923 220 S HN -0.062 nan 8.310 nan 0.000 0.567 221 T N 0.881 115.347 114.554 -0.147 0.000 2.788 221 T HA -0.075 4.230 4.350 -0.075 0.000 0.268 221 T C 1.220 175.892 174.700 -0.047 0.000 1.044 221 T CA 1.580 63.616 62.100 -0.107 0.000 1.139 221 T CB -0.631 68.151 68.868 -0.144 0.000 0.867 221 T HN 0.608 nan 8.240 nan 0.000 0.454 222 F N 2.186 122.042 119.950 -0.157 0.000 2.095 222 F HA -0.010 4.454 4.527 -0.104 0.000 0.298 222 F C 2.326 178.139 175.800 0.021 0.000 1.104 222 F CA 1.456 59.408 58.000 -0.081 0.000 1.232 222 F CB -0.857 38.103 39.000 -0.068 0.000 0.987 222 F HN 0.154 nan 8.300 nan 0.000 0.475 223 G N -1.254 107.432 108.800 -0.191 0.000 2.430 223 G HA2 -0.141 3.774 3.960 -0.075 0.000 0.216 223 G HA3 -0.141 3.774 3.960 -0.075 0.000 0.216 223 G C 1.626 176.479 174.900 -0.078 0.000 1.146 223 G CA 0.846 45.827 45.100 -0.197 0.000 0.793 223 G HN 0.524 nan 8.290 nan 0.000 0.537 224 S N -0.834 114.838 115.700 -0.047 0.000 2.470 224 S HA 0.178 4.603 4.470 -0.075 0.000 0.222 224 S C 1.857 176.525 174.600 0.114 0.000 1.024 224 S CA 0.918 59.155 58.200 0.061 0.000 0.931 224 S CB 0.393 63.599 63.200 0.009 0.000 0.791 224 S HN 0.068 nan 8.310 nan 0.000 0.513 225 V N 1.270 121.200 119.914 0.026 0.000 2.950 225 V HA 0.212 4.287 4.120 -0.075 0.000 0.231 225 V C 2.336 178.420 176.094 -0.017 0.000 1.205 225 V CA 0.734 63.052 62.300 0.030 0.000 1.239 225 V CB -0.485 31.347 31.823 0.014 0.000 1.050 225 V HN 0.313 nan 8.190 nan 0.000 0.498 226 E N 0.546 120.691 120.200 -0.092 0.000 2.072 226 E HA -0.140 4.165 4.350 -0.075 0.000 0.191 226 E C 2.179 178.644 176.600 -0.226 0.000 0.985 226 E CA 1.321 57.664 56.400 -0.095 0.000 0.801 226 E CB -0.131 29.587 29.700 0.029 0.000 0.750 226 E HN 0.326 nan 8.360 nan 0.000 0.452 227 V N 1.427 121.042 119.914 -0.498 0.000 2.469 227 V HA -0.234 3.841 4.120 -0.075 0.000 0.251 227 V C 1.742 177.527 176.094 -0.515 0.000 1.064 227 V CA 1.676 63.608 62.300 -0.613 0.000 1.066 227 V CB -0.494 30.816 31.823 -0.854 0.000 0.667 227 V HN 0.375 nan 8.190 nan 0.000 0.461 228 H N -0.912 118.080 119.070 -0.131 0.000 2.553 228 H HA 0.197 4.707 4.556 -0.077 0.000 0.265 228 H C 1.330 176.622 175.328 -0.061 0.000 0.964 228 H CA 0.351 56.349 56.048 -0.083 0.000 1.156 228 H CB 0.242 29.964 29.762 -0.067 0.000 1.411 228 H HN 0.466 nan 8.280 nan 0.000 0.558 229 N N 0.462 119.161 118.700 -0.001 0.000 2.171 229 N HA 0.081 4.776 4.740 -0.075 0.000 0.212 229 N C 0.188 175.681 175.510 -0.028 0.000 1.184 229 N CA -0.029 53.020 53.050 -0.002 0.000 0.888 229 N CB 1.598 40.092 38.487 0.011 0.000 1.038 229 N HN 0.169 nan 8.380 nan 0.000 0.517 230 L N 1.998 123.188 121.223 -0.054 0.000 2.490 230 L HA 0.025 4.320 4.340 -0.075 0.000 0.274 230 L C 0.584 177.428 176.870 -0.043 0.000 1.201 230 L CA 0.264 55.070 54.840 -0.057 0.000 0.869 230 L CB 0.412 42.430 42.059 -0.068 0.000 1.123 230 L HN -0.133 nan 8.230 nan 0.000 0.484 231 Q N 4.413 124.188 119.800 -0.041 0.000 2.360 231 Q HA 0.204 4.499 4.340 -0.075 0.000 0.254 231 Q C -1.785 174.197 176.000 -0.029 0.000 0.975 231 Q CA -1.823 53.962 55.803 -0.030 0.000 0.912 231 Q CB 1.388 30.109 28.738 -0.028 0.000 1.212 231 Q HN 0.356 nan 8.270 nan 0.000 0.452 232 P HA -0.161 nan 4.420 nan 0.000 0.221 232 P C 0.486 177.774 177.300 -0.020 0.000 1.145 232 P CA 1.091 64.177 63.100 -0.023 0.000 0.795 232 P CB 0.504 32.193 31.700 -0.018 0.000 0.775 233 E N -0.389 119.800 120.200 -0.018 0.000 2.204 233 E HA -0.139 4.165 4.350 -0.075 0.000 0.195 233 E C 1.622 178.211 176.600 -0.018 0.000 0.990 233 E CA 1.168 57.558 56.400 -0.016 0.000 0.821 233 E CB -0.337 29.355 29.700 -0.014 0.000 0.750 233 E HN 0.350 nan 8.360 nan 0.000 0.477 234 K N -0.505 119.881 120.400 -0.023 0.000 2.387 234 K HA 0.197 4.472 4.320 -0.075 0.000 0.197 234 K C -0.084 176.497 176.600 -0.031 0.000 1.127 234 K CA 0.071 56.342 56.287 -0.026 0.000 0.950 234 K CB 1.133 33.613 32.500 -0.032 0.000 1.017 234 K HN -0.118 nan 8.250 nan 0.000 0.519 235 V N 3.208 123.101 119.914 -0.035 0.000 2.385 235 V HA 0.063 4.138 4.120 -0.075 0.000 0.269 235 V C 1.170 177.243 176.094 -0.036 0.000 1.043 235 V CA 0.065 62.340 62.300 -0.042 0.000 0.906 235 V CB 1.274 33.067 31.823 -0.049 0.000 0.995 235 V HN 0.278 nan 8.190 nan 0.000 0.467 236 Q N 3.121 122.899 119.800 -0.037 0.000 2.089 236 Q HA 0.029 4.324 4.340 -0.075 0.000 0.195 236 Q C 0.144 176.121 176.000 -0.038 0.000 0.963 236 Q CA 1.050 56.834 55.803 -0.031 0.000 0.834 236 Q CB 0.571 29.293 28.738 -0.027 0.000 0.906 236 Q HN 0.773 nan 8.270 nan 0.000 0.452 237 T N 0.624 115.141 114.554 -0.062 0.000 2.933 237 T HA 0.428 4.733 4.350 -0.075 0.000 0.305 237 T C -1.672 172.956 174.700 -0.120 0.000 1.092 237 T CA -0.626 61.424 62.100 -0.082 0.000 1.008 237 T CB 1.838 70.640 68.868 -0.110 0.000 1.102 237 T HN 0.161 nan 8.240 nan 0.000 0.469 238 L N 2.711 123.883 121.223 -0.086 0.000 2.287 238 L HA 0.642 4.937 4.340 -0.075 0.000 0.287 238 L C -0.199 176.521 176.870 -0.251 0.000 1.022 238 L CA -0.293 54.485 54.840 -0.103 0.000 0.814 238 L CB 1.101 43.202 42.059 0.071 0.000 1.217 238 L HN 0.719 nan 8.230 nan 0.000 0.420 239 E N 4.337 124.294 120.200 -0.404 0.000 2.129 239 E HA 0.690 4.995 4.350 -0.075 0.000 0.268 239 E C -1.191 175.163 176.600 -0.410 0.000 0.900 239 E CA -0.771 55.347 56.400 -0.469 0.000 0.755 239 E CB 1.377 30.818 29.700 -0.432 0.000 1.117 239 E HN 0.834 nan 8.360 nan 0.000 0.410 240 A N 4.699 127.314 122.820 -0.340 0.000 2.309 240 A HA 0.438 4.712 4.320 -0.075 0.000 0.298 240 A C -1.335 176.277 177.584 0.048 0.000 1.165 240 A CA -0.590 51.361 52.037 -0.144 0.000 0.821 240 A CB 0.451 19.486 19.000 0.058 0.000 1.102 240 A HN 0.615 nan 8.150 nan 0.000 0.500 241 W N 2.623 123.847 121.300 -0.126 0.000 2.318 241 W HA 0.471 5.092 4.660 -0.064 0.000 0.315 241 W C -0.849 175.575 176.519 -0.159 0.000 1.033 241 W CA -1.150 56.086 57.345 -0.183 0.000 1.275 241 W CB 1.131 30.428 29.460 -0.272 0.000 1.250 241 W HN 0.342 nan 8.180 nan 0.000 0.421 242 V N 6.497 126.454 119.914 0.071 0.000 2.368 242 V HA 0.184 4.259 4.120 -0.075 0.000 0.266 242 V C 0.440 176.543 176.094 0.014 0.000 1.045 242 V CA -0.595 61.721 62.300 0.027 0.000 0.899 242 V CB 0.466 32.299 31.823 0.016 0.000 1.006 242 V HN 0.135 nan 8.190 nan 0.000 0.470 243 I N 4.977 125.549 120.570 0.003 0.000 2.337 243 I HA 0.269 4.394 4.170 -0.075 0.000 0.291 243 I C 0.523 176.668 176.117 0.047 0.000 1.046 243 I CA -0.326 60.977 61.300 0.004 0.000 1.324 243 I CB 0.074 38.063 38.000 -0.017 0.000 1.409 243 I HN 0.571 nan 8.210 nan 0.000 0.494 244 H N 3.975 122.986 119.070 -0.099 0.000 2.790 244 H HA 0.300 4.811 4.556 -0.076 0.000 0.358 244 H C 1.258 176.578 175.328 -0.013 0.000 1.103 244 H CA 0.398 56.419 56.048 -0.045 0.000 1.426 244 H CB 0.940 30.692 29.762 -0.016 0.000 1.424 244 H HN 0.759 nan 8.280 nan 0.000 0.599 245 G N 1.298 110.138 108.800 0.066 0.000 2.944 245 G HA2 0.168 4.083 3.960 -0.075 0.000 0.220 245 G HA3 0.168 4.083 3.960 -0.075 0.000 0.220 245 G C 0.679 175.615 174.900 0.060 0.000 1.100 245 G CA 0.305 45.432 45.100 0.045 0.000 0.780 245 G HN 0.769 nan 8.290 nan 0.000 0.539 246 G N 0.316 109.169 108.800 0.089 0.000 2.322 246 G HA2 0.461 4.376 3.960 -0.075 0.000 0.309 246 G HA3 0.461 4.376 3.960 -0.075 0.000 0.309 246 G C -0.056 174.911 174.900 0.111 0.000 1.121 246 G CA -0.730 44.422 45.100 0.087 0.000 0.886 246 G HN 0.238 nan 8.290 nan 0.000 0.447 247 R N 2.451 122.995 120.500 0.073 0.000 2.474 247 R HA -0.012 4.283 4.340 -0.075 0.000 0.290 247 R C 0.768 177.108 176.300 0.066 0.000 0.918 247 R CA 1.273 57.409 56.100 0.060 0.000 1.130 247 R CB 0.037 30.360 30.300 0.039 0.000 0.881 247 R HN 0.949 nan 8.270 nan 0.000 0.416 248 E N 0.718 120.951 120.200 0.054 0.000 3.132 248 E HA -0.312 3.993 4.350 -0.075 0.000 0.362 248 E C -0.722 175.888 176.600 0.016 0.000 1.473 248 E CA 1.910 58.323 56.400 0.021 0.000 1.471 248 E CB -0.814 28.889 29.700 0.004 0.000 1.727 248 E HN 0.890 nan 8.360 nan 0.000 0.509 249 D N 1.526 121.918 120.400 -0.012 0.000 2.317 249 D HA 0.356 4.951 4.640 -0.075 0.000 0.252 249 D C -0.362 175.967 176.300 0.048 0.000 1.174 249 D CA 0.295 54.268 54.000 -0.044 0.000 0.866 249 D CB 1.754 42.516 40.800 -0.064 0.000 1.127 249 D HN 0.309 nan 8.370 nan 0.000 0.467 250 S N 1.754 117.523 115.700 0.116 0.000 2.790 250 S HA 0.509 4.933 4.470 -0.075 0.000 0.292 250 S C -0.695 174.079 174.600 0.291 0.000 1.197 250 S CA -0.895 57.442 58.200 0.229 0.000 0.851 250 S CB 1.093 64.516 63.200 0.372 0.000 1.217 250 S HN 0.437 nan 8.310 nan 0.000 0.526 251 R N 1.442 122.103 120.500 0.269 0.000 2.774 251 R HA 0.288 4.583 4.340 -0.075 0.000 0.269 251 R C -0.530 175.966 176.300 0.325 0.000 1.068 251 R CA -0.216 56.015 56.100 0.218 0.000 1.180 251 R CB 0.104 30.474 30.300 0.117 0.000 1.077 251 R HN 0.517 nan 8.270 nan 0.000 0.513 252 D N 1.532 122.064 120.400 0.219 0.000 2.435 252 D HA 0.022 4.617 4.640 -0.075 0.000 0.230 252 D C 0.444 176.821 176.300 0.128 0.000 1.215 252 D CA 0.108 54.230 54.000 0.202 0.000 0.947 252 D CB 0.301 41.190 40.800 0.148 0.000 1.048 252 D HN 0.432 nan 8.370 nan 0.000 0.512 253 L N 2.401 123.691 121.223 0.112 0.000 2.551 253 L HA -0.064 4.231 4.340 -0.075 0.000 0.228 253 L C 2.089 178.988 176.870 0.049 0.000 1.153 253 L CA 0.072 54.926 54.840 0.024 0.000 0.851 253 L CB -0.070 41.917 42.059 -0.121 0.000 0.959 253 L HN 0.487 nan 8.230 nan 0.000 0.451 254 c N -0.133 118.510 118.600 0.072 0.000 2.449 254 c HA -0.064 4.461 4.570 -0.075 0.000 0.283 254 c C 2.291 176.440 174.090 0.098 0.000 1.453 254 c CA 0.242 56.629 56.329 0.097 0.000 1.779 254 c CB -0.710 41.852 42.510 0.087 0.000 1.779 254 c HN 0.536 nan 8.230 nan 0.000 0.546 255 Q N 0.429 120.274 119.800 0.076 0.000 2.319 255 Q HA 0.123 4.418 4.340 -0.075 0.000 0.202 255 Q C 0.113 176.143 176.000 0.049 0.000 0.896 255 Q CA 0.201 56.042 55.803 0.062 0.000 0.942 255 Q CB -0.370 28.403 28.738 0.058 0.000 1.083 255 Q HN 0.704 nan 8.270 nan 0.000 0.510 256 D N 1.535 121.964 120.400 0.049 0.000 2.488 256 D HA -0.030 4.565 4.640 -0.075 0.000 0.238 256 D C -1.452 174.872 176.300 0.040 0.000 1.138 256 D CA -1.258 52.766 54.000 0.040 0.000 0.873 256 D CB 1.265 42.088 40.800 0.039 0.000 1.183 256 D HN -0.124 nan 8.370 nan 0.000 0.458 257 P HA -0.203 nan 4.420 nan 0.000 0.216 257 P C 1.216 178.544 177.300 0.047 0.000 1.150 257 P CA 1.663 64.782 63.100 0.032 0.000 0.843 257 P CB -0.152 31.566 31.700 0.030 0.000 0.787 258 T N -3.589 111.012 114.554 0.078 0.000 2.904 258 T HA -0.065 4.240 4.350 -0.075 0.000 0.267 258 T C 1.776 176.562 174.700 0.143 0.000 1.059 258 T CA 0.749 62.944 62.100 0.158 0.000 1.137 258 T CB -0.908 68.072 68.868 0.187 0.000 0.879 258 T HN -0.124 nan 8.240 nan 0.000 0.467 259 I N 1.422 122.035 120.570 0.071 0.000 2.315 259 I HA -0.024 4.101 4.170 -0.075 0.000 0.248 259 I C 2.516 178.539 176.117 -0.157 0.000 1.117 259 I CA 1.119 62.411 61.300 -0.012 0.000 1.404 259 I CB -0.874 37.181 38.000 0.092 0.000 1.071 259 I HN 0.246 nan 8.210 nan 0.000 0.419 260 K N 0.693 121.048 120.400 -0.075 0.000 2.147 260 K HA -0.194 4.081 4.320 -0.075 0.000 0.205 260 K C 1.909 178.409 176.600 -0.166 0.000 1.049 260 K CA 0.960 57.183 56.287 -0.107 0.000 0.936 260 K CB -0.258 32.221 32.500 -0.034 0.000 0.722 260 K HN 0.464 nan 8.250 nan 0.000 0.446 261 E N 0.782 120.915 120.200 -0.111 0.000 2.047 261 E HA -0.181 4.124 4.350 -0.075 0.000 0.191 261 E C 2.015 178.446 176.600 -0.282 0.000 0.987 261 E CA 0.696 57.044 56.400 -0.087 0.000 0.799 261 E CB -0.013 29.738 29.700 0.086 0.000 0.752 261 E HN 0.063 nan 8.360 nan 0.000 0.449 262 L N 1.841 122.733 121.223 -0.551 0.000 2.017 262 L HA -0.194 4.101 4.340 -0.075 0.000 0.208 262 L C 2.257 178.581 176.870 -0.909 0.000 1.073 262 L CA 2.256 56.475 54.840 -1.035 0.000 0.745 262 L CB -0.684 40.611 42.059 -1.273 0.000 0.894 262 L HN 0.227 nan 8.230 nan 0.000 0.432 263 E N -1.223 118.351 120.200 -1.042 0.000 2.058 263 E HA -0.271 4.034 4.350 -0.075 0.000 0.194 263 E C 2.248 178.591 176.600 -0.428 0.000 0.997 263 E CA 1.490 57.303 56.400 -0.977 0.000 0.801 263 E CB -0.229 29.090 29.700 -0.634 0.000 0.746 263 E HN 0.586 nan 8.360 nan 0.000 0.450 264 S N -0.106 115.413 115.700 -0.303 0.000 2.356 264 S HA -0.138 4.287 4.470 -0.075 0.000 0.223 264 S C 1.993 176.500 174.600 -0.154 0.000 1.032 264 S CA 1.260 59.359 58.200 -0.168 0.000 1.005 264 S CB -0.298 62.834 63.200 -0.114 0.000 0.867 264 S HN 0.336 nan 8.310 nan 0.000 0.449 265 I N 1.453 121.907 120.570 -0.194 0.000 2.163 265 I HA -0.179 3.946 4.170 -0.075 0.000 0.243 265 I C 2.192 178.212 176.117 -0.162 0.000 1.085 265 I CA 0.994 62.206 61.300 -0.146 0.000 1.347 265 I CB -0.360 37.544 38.000 -0.159 0.000 1.044 265 I HN 0.331 nan 8.210 nan 0.000 0.408 266 I N 0.387 120.816 120.570 -0.236 0.000 2.179 266 I HA -0.235 3.890 4.170 -0.075 0.000 0.242 266 I C 2.672 178.738 176.117 -0.085 0.000 1.088 266 I CA 1.558 62.762 61.300 -0.161 0.000 1.357 266 I CB -1.111 36.804 38.000 -0.142 0.000 1.051 266 I HN 0.179 nan 8.210 nan 0.000 0.409 267 S N 0.628 116.278 115.700 -0.084 0.000 2.382 267 S HA -0.161 4.264 4.470 -0.075 0.000 0.228 267 S C 1.800 176.379 174.600 -0.035 0.000 1.027 267 S CA 1.168 59.345 58.200 -0.038 0.000 0.991 267 S CB -0.167 63.011 63.200 -0.036 0.000 0.823 267 S HN 0.434 nan 8.310 nan 0.000 0.469 268 K N 0.626 120.999 120.400 -0.046 0.000 2.486 268 K HA 0.134 4.409 4.320 -0.075 0.000 0.194 268 K C 1.646 178.234 176.600 -0.021 0.000 1.033 268 K CA 0.363 56.633 56.287 -0.029 0.000 1.004 268 K CB 0.080 32.565 32.500 -0.026 0.000 0.798 268 K HN 0.181 nan 8.250 nan 0.000 0.495 269 R N 0.603 121.085 120.500 -0.029 0.000 2.334 269 R HA 0.101 4.396 4.340 -0.075 0.000 0.216 269 R C -0.265 176.024 176.300 -0.019 0.000 0.905 269 R CA 0.005 56.093 56.100 -0.021 0.000 1.064 269 R CB 0.161 30.441 30.300 -0.033 0.000 1.046 269 R HN 0.144 nan 8.270 nan 0.000 0.508 270 N N 0.473 119.162 118.700 -0.018 0.000 2.815 270 N HA -0.153 4.542 4.740 -0.075 0.000 0.248 270 N C -0.940 174.563 175.510 -0.013 0.000 1.110 270 N CA 0.941 53.984 53.050 -0.013 0.000 0.699 270 N CB -1.450 37.031 38.487 -0.011 0.000 1.040 270 N HN 0.263 nan 8.380 nan 0.000 0.555 271 I N 0.688 121.250 120.570 -0.014 0.000 2.569 271 I HA 0.193 4.318 4.170 -0.075 0.000 0.296 271 I C 0.647 176.772 176.117 0.014 0.000 1.028 271 I CA -0.684 60.611 61.300 -0.009 0.000 1.082 271 I CB 1.881 39.870 38.000 -0.019 0.000 1.264 271 I HN -0.099 nan 8.210 nan 0.000 0.429 272 Q N 3.782 123.591 119.800 0.016 0.000 2.354 272 Q HA 0.356 4.651 4.340 -0.075 0.000 0.244 272 Q C -1.255 174.798 176.000 0.089 0.000 0.969 272 Q CA -0.190 55.636 55.803 0.038 0.000 0.885 272 Q CB 1.738 30.479 28.738 0.005 0.000 1.241 272 Q HN 0.407 nan 8.270 nan 0.000 0.461 273 F N 0.671 120.585 119.950 -0.060 0.000 2.495 273 F HA 0.475 4.953 4.527 -0.081 0.000 0.327 273 F C -0.603 175.169 175.800 -0.047 0.000 1.103 273 F CA -0.453 57.507 58.000 -0.068 0.000 0.949 273 F CB 1.866 40.819 39.000 -0.077 0.000 1.142 273 F HN 0.416 nan 8.300 nan 0.000 0.457 274 S N 4.957 120.131 115.700 -0.877 0.000 2.568 274 S HA 0.805 5.230 4.470 -0.075 0.000 0.293 274 S C -1.565 172.459 174.600 -0.960 0.000 1.089 274 S CA -0.456 57.358 58.200 -0.643 0.000 0.945 274 S CB 1.341 64.347 63.200 -0.323 0.000 1.077 274 S HN 0.967 nan 8.310 nan 0.000 0.485 275 c N 3.487 121.807 118.600 -0.468 0.000 2.783 275 c HA 0.769 5.294 4.570 -0.075 0.000 0.312 275 c C -1.647 172.404 174.090 -0.064 0.000 1.182 275 c CA -0.494 55.679 56.329 -0.261 0.000 1.432 275 c CB 0.866 43.319 42.510 -0.096 0.000 1.933 275 c HN 1.004 nan 8.230 nan 0.000 0.473 276 K N 3.742 124.149 120.400 0.013 0.000 2.464 276 K HA 0.434 4.709 4.320 -0.075 0.000 0.253 276 K C -0.956 175.585 176.600 -0.099 0.000 0.933 276 K CA -0.588 55.678 56.287 -0.036 0.000 0.801 276 K CB 1.727 34.191 32.500 -0.060 0.000 1.271 276 K HN 0.690 nan 8.250 nan 0.000 0.430 277 N N 2.349 120.919 118.700 -0.216 0.000 2.514 277 N HA 0.257 4.952 4.740 -0.075 0.000 0.277 277 N C -0.548 174.631 175.510 -0.551 0.000 1.126 277 N CA 0.019 52.808 53.050 -0.434 0.000 0.978 277 N CB 1.092 39.012 38.487 -0.944 0.000 1.106 277 N HN 0.371 nan 8.380 nan 0.000 0.461 278 I N 3.303 123.587 120.570 -0.477 0.000 2.337 278 I HA 0.108 4.233 4.170 -0.075 0.000 0.285 278 I C 0.377 176.241 176.117 -0.421 0.000 1.041 278 I CA -0.500 60.521 61.300 -0.464 0.000 1.199 278 I CB 0.416 38.085 38.000 -0.551 0.000 1.370 278 I HN 0.508 nan 8.210 nan 0.000 0.470 279 Y N 4.575 124.660 120.300 -0.359 0.000 2.263 279 Y HA 0.048 4.555 4.550 -0.072 0.000 0.292 279 Y C 0.958 176.754 175.900 -0.174 0.000 1.130 279 Y CA 0.897 58.715 58.100 -0.469 0.000 1.179 279 Y CB 0.098 38.323 38.460 -0.392 0.000 0.998 279 Y HN 0.353 nan 8.280 nan 0.000 0.532 280 R N -0.215 120.312 120.500 0.045 0.000 2.576 280 R HA 0.204 4.499 4.340 -0.075 0.000 0.283 280 R C -2.398 173.945 176.300 0.072 0.000 1.493 280 R CA -1.525 54.611 56.100 0.060 0.000 1.170 280 R CB 1.052 31.386 30.300 0.055 0.000 1.189 280 R HN -0.038 nan 8.270 nan 0.000 0.542 281 P HA -0.233 nan 4.420 nan 0.000 0.217 281 P C 0.780 178.177 177.300 0.160 0.000 1.148 281 P CA 1.327 64.501 63.100 0.124 0.000 0.828 281 P CB 0.250 32.000 31.700 0.083 0.000 0.783 282 D N 0.319 120.776 120.400 0.096 0.000 2.117 282 D HA -0.209 4.386 4.640 -0.075 0.000 0.197 282 D C 1.836 178.172 176.300 0.060 0.000 0.987 282 D CA 1.403 55.444 54.000 0.069 0.000 0.829 282 D CB -0.776 40.051 40.800 0.044 0.000 0.961 282 D HN 0.185 nan 8.370 nan 0.000 0.460 283 K N -0.573 119.868 120.400 0.069 0.000 2.057 283 K HA -0.128 4.147 4.320 -0.075 0.000 0.206 283 K C 2.158 178.797 176.600 0.064 0.000 1.050 283 K CA 0.645 56.962 56.287 0.050 0.000 0.935 283 K CB -0.404 32.125 32.500 0.048 0.000 0.715 283 K HN 0.050 nan 8.250 nan 0.000 0.439 284 F N 1.726 121.646 119.950 -0.050 0.000 2.065 284 F HA -0.234 4.245 4.527 -0.079 0.000 0.298 284 F C 1.612 177.394 175.800 -0.030 0.000 1.112 284 F CA 1.620 59.572 58.000 -0.081 0.000 1.212 284 F CB -0.445 38.474 39.000 -0.135 0.000 0.975 284 F HN -0.013 nan 8.300 nan 0.000 0.476 285 L N -0.092 121.034 121.223 -0.162 0.000 2.093 285 L HA -0.211 4.084 4.340 -0.075 0.000 0.208 285 L C 2.535 179.299 176.870 -0.177 0.000 1.085 285 L CA 1.562 56.261 54.840 -0.235 0.000 0.755 285 L CB -0.738 41.304 42.059 -0.028 0.000 0.904 285 L HN 0.287 nan 8.230 nan 0.000 0.435 286 Q N -0.241 119.500 119.800 -0.098 0.000 2.124 286 Q HA -0.207 4.088 4.340 -0.075 0.000 0.202 286 Q C 2.218 178.160 176.000 -0.096 0.000 0.977 286 Q CA 2.220 57.980 55.803 -0.072 0.000 0.850 286 Q CB -0.589 28.128 28.738 -0.035 0.000 0.901 286 Q HN 0.482 nan 8.270 nan 0.000 0.429 287 c N -1.014 117.512 118.600 -0.124 0.000 2.450 287 c HA 0.044 4.569 4.570 -0.075 0.000 0.279 287 c C 2.556 176.556 174.090 -0.150 0.000 1.335 287 c CA 0.532 56.793 56.329 -0.114 0.000 1.749 287 c CB -0.774 41.686 42.510 -0.083 0.000 1.963 287 c HN 0.423 nan 8.230 nan 0.000 0.501 288 V N 1.081 120.843 119.914 -0.254 0.000 2.427 288 V HA -0.194 3.881 4.120 -0.075 0.000 0.248 288 V C 2.384 178.400 176.094 -0.130 0.000 1.051 288 V CA 1.774 63.950 62.300 -0.207 0.000 1.048 288 V CB -0.528 31.133 31.823 -0.270 0.000 0.666 288 V HN 0.574 nan 8.190 nan 0.000 0.456 289 K N 0.212 120.539 120.400 -0.123 0.000 2.103 289 K HA 0.010 4.285 4.320 -0.075 0.000 0.204 289 K C 0.356 176.916 176.600 -0.066 0.000 1.052 289 K CA 0.905 57.140 56.287 -0.087 0.000 0.945 289 K CB 0.032 32.487 32.500 -0.074 0.000 0.722 289 K HN 0.394 nan 8.250 nan 0.000 0.443 290 N N 1.129 119.791 118.700 -0.063 0.000 2.750 290 N HA 0.184 4.879 4.740 -0.075 0.000 0.253 290 N C -2.919 172.565 175.510 -0.044 0.000 1.408 290 N CA -0.999 52.023 53.050 -0.046 0.000 0.780 290 N CB 1.738 40.202 38.487 -0.038 0.000 1.191 290 N HN 0.024 nan 8.380 nan 0.000 0.511 291 P HA 0.173 nan 4.420 nan 0.000 0.292 291 P C 0.734 178.021 177.300 -0.022 0.000 1.287 291 P CA 0.359 63.438 63.100 -0.034 0.000 0.800 291 P CB 1.598 33.280 31.700 -0.030 0.000 0.945 292 E N 2.171 122.360 120.200 -0.019 0.000 4.520 292 E HA -0.343 3.962 4.350 -0.075 0.000 0.303 292 E C 0.428 177.019 176.600 -0.015 0.000 0.697 292 E CA 1.902 58.293 56.400 -0.013 0.000 1.710 292 E CB -2.329 27.365 29.700 -0.010 0.000 1.812 292 E HN 0.438 nan 8.360 nan 0.000 0.436 293 D N 1.505 121.894 120.400 -0.018 0.000 2.133 293 D HA -0.083 4.512 4.640 -0.075 0.000 0.192 293 D C 1.056 177.346 176.300 -0.016 0.000 1.001 293 D CA 2.824 56.813 54.000 -0.018 0.000 0.844 293 D CB 0.048 40.834 40.800 -0.022 0.000 0.944 293 D HN 0.581 nan 8.370 nan 0.000 0.447 294 S N -1.945 113.745 115.700 -0.017 0.000 2.745 294 S HA 0.335 4.760 4.470 -0.075 0.000 0.306 294 S C 0.350 174.941 174.600 -0.014 0.000 1.137 294 S CA -0.217 57.974 58.200 -0.015 0.000 0.900 294 S CB 1.183 64.374 63.200 -0.015 0.000 1.176 294 S HN 0.249 nan 8.310 nan 0.000 0.520 295 S N -0.840 114.852 115.700 -0.013 0.000 3.316 295 S HA -0.114 4.310 4.470 -0.075 0.000 0.145 295 S C 0.519 175.113 174.600 -0.011 0.000 0.431 295 S CA -0.061 58.131 58.200 -0.012 0.000 1.380 295 S CB -2.432 60.761 63.200 -0.013 0.000 0.714 295 S HN 0.632 nan 8.310 nan 0.000 0.276 296 c N 0.000 118.593 118.600 -0.012 0.000 2.653 296 c HA 0.000 4.525 4.570 -0.075 0.000 0.325 296 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 296 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568