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 2o3u_1_B 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 VQVHNLQPEK 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 0.000 176.232 176.300 -0.113 0.000 0.893 45 R CA 0.000 55.948 56.100 -0.253 0.000 0.921 45 R CB 0.000 30.268 30.300 -0.054 0.000 0.687 46 W N 3.833 125.131 121.300 -0.005 0.000 3.139 46 W HA 0.360 5.016 4.660 -0.007 0.000 0.260 46 W C 0.412 176.926 176.519 -0.009 0.000 1.312 46 W CA -0.174 57.169 57.345 -0.004 0.000 1.606 46 W CB -0.022 29.436 29.460 -0.004 0.000 1.118 46 W HN -0.030 nan 8.180 nan 0.000 0.675 47 R N 1.244 121.558 120.500 -0.310 0.000 2.711 47 R HA 0.539 4.876 4.340 -0.005 0.000 0.284 47 R C -0.539 175.669 176.300 -0.153 0.000 0.968 47 R CA -0.763 55.240 56.100 -0.163 0.000 0.924 47 R CB 1.254 31.430 30.300 -0.206 0.000 1.162 47 R HN 0.138 nan 8.270 nan 0.000 0.465 48 Q N 0.755 120.504 119.800 -0.086 0.000 2.235 48 Q HA 0.235 4.572 4.340 -0.005 0.000 0.256 48 Q C 0.151 176.043 176.000 -0.181 0.000 0.951 48 Q CA -0.748 54.998 55.803 -0.095 0.000 0.890 48 Q CB 2.128 30.858 28.738 -0.013 0.000 1.279 48 Q HN 0.647 nan 8.270 nan 0.000 0.444 49 T N 0.206 114.571 114.554 -0.315 0.000 2.904 49 T HA -0.042 4.305 4.350 -0.005 0.000 0.267 49 T C -0.201 174.096 174.700 -0.672 0.000 1.059 49 T CA 1.141 62.835 62.100 -0.676 0.000 1.137 49 T CB 0.059 68.237 68.868 -1.151 0.000 0.879 49 T HN 0.447 nan 8.240 nan 0.000 0.467 50 W N -0.464 120.826 121.300 -0.017 0.000 2.820 50 W HA 0.492 5.146 4.660 -0.011 0.000 0.350 50 W C 1.019 177.531 176.519 -0.011 0.000 1.116 50 W CA -1.000 56.336 57.345 -0.015 0.000 1.146 50 W CB 1.327 30.772 29.460 -0.025 0.000 1.433 50 W HN -0.311 nan 8.180 nan 0.000 0.561 51 S N 0.204 116.069 115.700 0.275 0.000 2.501 51 S HA 0.135 4.602 4.470 -0.005 0.000 0.220 51 S C 0.665 175.325 174.600 0.100 0.000 0.997 51 S CA 0.215 58.496 58.200 0.136 0.000 0.919 51 S CB -0.046 63.208 63.200 0.091 0.000 0.778 51 S HN 0.552 nan 8.310 nan 0.000 0.523 52 G N 2.079 110.942 108.800 0.105 0.000 2.502 52 G HA2 0.527 4.484 3.960 -0.005 0.000 0.305 52 G HA3 0.527 4.484 3.960 -0.005 0.000 0.305 52 G C -3.097 171.835 174.900 0.053 0.000 1.190 52 G CA -1.769 43.361 45.100 0.050 0.000 0.933 52 G HN 0.021 nan 8.290 nan 0.000 0.503 53 P HA 0.161 nan 4.420 nan 0.000 0.266 53 P C 0.786 178.098 177.300 0.020 0.000 1.195 53 P CA 0.131 63.251 63.100 0.034 0.000 0.768 53 P CB 0.696 32.412 31.700 0.027 0.000 0.838 54 G N 1.853 110.682 108.800 0.050 0.000 2.570 54 G HA2 0.169 4.126 3.960 -0.005 0.000 0.276 54 G HA3 0.169 4.126 3.960 -0.005 0.000 0.276 54 G C -0.425 174.472 174.900 -0.005 0.000 1.346 54 G CA -0.327 44.798 45.100 0.041 0.000 1.034 54 G HN 0.400 nan 8.290 nan 0.000 0.512 55 T N 1.001 115.524 114.554 -0.053 0.000 2.888 55 T HA 0.270 4.616 4.350 -0.005 0.000 0.301 55 T C 0.770 175.541 174.700 0.118 0.000 1.001 55 T CA 0.225 62.248 62.100 -0.128 0.000 1.147 55 T CB 0.338 68.976 68.868 -0.383 0.000 0.931 55 T HN 0.488 nan 8.240 nan 0.000 0.541 56 T N 4.769 119.391 114.554 0.113 0.000 2.905 56 T HA 0.045 4.392 4.350 -0.005 0.000 0.299 56 T C 0.828 175.728 174.700 0.333 0.000 1.024 56 T CA -0.183 62.048 62.100 0.217 0.000 1.151 56 T CB 0.099 69.115 68.868 0.247 0.000 0.987 56 T HN 0.613 nan 8.240 nan 0.000 0.535 57 K N 3.072 123.614 120.400 0.237 0.000 2.527 57 K HA 0.014 4.331 4.320 -0.005 0.000 0.278 57 K C 0.174 176.872 176.600 0.163 0.000 0.981 57 K CA -0.145 56.235 56.287 0.155 0.000 1.009 57 K CB 0.297 32.817 32.500 0.033 0.000 0.895 57 K HN 0.649 nan 8.250 nan 0.000 0.493 58 R N 0.862 121.425 120.500 0.105 0.000 3.641 58 R HA -0.229 4.108 4.340 -0.005 0.000 0.286 58 R C 0.564 176.925 176.300 0.101 0.000 1.153 58 R CA 0.646 56.785 56.100 0.066 0.000 0.775 58 R CB -2.238 28.057 30.300 -0.008 0.000 1.215 58 R HN 0.771 nan 8.270 nan 0.000 0.474 59 F N 1.727 121.741 119.950 0.108 0.000 2.065 59 F HA -0.111 4.413 4.527 -0.004 0.000 0.298 59 F C -0.655 174.991 175.800 -0.257 0.000 1.112 59 F CA 1.797 59.801 58.000 0.007 0.000 1.212 59 F CB -0.763 38.306 39.000 0.116 0.000 0.975 59 F HN 0.006 nan 8.300 nan 0.000 0.476 60 P HA -0.182 nan 4.420 nan 0.000 0.215 60 P C 1.256 177.982 177.300 -0.957 0.000 1.157 60 P CA 2.301 64.659 63.100 -1.236 0.000 0.874 60 P CB -0.056 31.255 31.700 -0.648 0.000 0.790 61 E N -1.334 118.574 120.200 -0.488 0.000 2.106 61 E HA -0.107 4.240 4.350 -0.005 0.000 0.192 61 E C 1.955 178.375 176.600 -0.300 0.000 0.984 61 E CA 1.464 57.660 56.400 -0.340 0.000 0.806 61 E CB -1.160 28.427 29.700 -0.189 0.000 0.750 61 E HN 0.231 nan 8.360 nan 0.000 0.458 62 T N 0.168 114.548 114.554 -0.289 0.000 2.701 62 T HA -0.109 4.238 4.350 -0.005 0.000 0.263 62 T C 2.045 176.588 174.700 -0.262 0.000 1.040 62 T CA 1.173 63.149 62.100 -0.207 0.000 1.147 62 T CB -0.338 68.460 68.868 -0.117 0.000 0.865 62 T HN -0.031 nan 8.240 nan 0.000 0.426 63 V N 1.381 121.007 119.914 -0.480 0.000 2.332 63 V HA -0.126 3.991 4.120 -0.005 0.000 0.248 63 V C 2.429 178.383 176.094 -0.232 0.000 1.055 63 V CA 1.341 63.398 62.300 -0.405 0.000 1.038 63 V CB -0.639 30.779 31.823 -0.675 0.000 0.651 63 V HN 0.287 nan 8.190 nan 0.000 0.450 64 L N 0.357 121.370 121.223 -0.350 0.000 2.027 64 L HA -0.079 4.258 4.340 -0.005 0.000 0.206 64 L C 2.494 179.306 176.870 -0.095 0.000 1.074 64 L CA 2.226 56.940 54.840 -0.210 0.000 0.745 64 L CB -0.793 41.078 42.059 -0.314 0.000 0.898 64 L HN 0.249 nan 8.230 nan 0.000 0.433 65 A N -0.776 121.982 122.820 -0.103 0.000 1.933 65 A HA -0.214 4.103 4.320 -0.005 0.000 0.218 65 A C 2.404 180.021 177.584 0.054 0.000 1.175 65 A CA 1.698 53.718 52.037 -0.027 0.000 0.628 65 A CB -0.510 18.467 19.000 -0.039 0.000 0.814 65 A HN 0.447 nan 8.150 nan 0.000 0.444 66 R N -1.447 119.096 120.500 0.071 0.000 2.115 66 R HA -0.097 4.240 4.340 -0.005 0.000 0.226 66 R C 2.309 178.792 176.300 0.306 0.000 1.100 66 R CA 1.175 57.422 56.100 0.245 0.000 0.980 66 R CB -0.738 29.663 30.300 0.168 0.000 0.875 66 R HN 0.670 nan 8.270 nan 0.000 0.445 67 c N 0.244 118.940 118.600 0.160 0.000 2.436 67 c HA -0.065 4.502 4.570 -0.005 0.000 0.277 67 c C 2.569 176.740 174.090 0.135 0.000 1.241 67 c CA 0.674 57.087 56.329 0.139 0.000 1.721 67 c CB -0.704 41.856 42.510 0.084 0.000 2.043 67 c HN 0.275 nan 8.230 nan 0.000 0.472 68 V N 1.342 121.309 119.914 0.090 0.000 2.255 68 V HA -0.253 3.864 4.120 -0.005 0.000 0.247 68 V C 2.603 178.744 176.094 0.078 0.000 1.051 68 V CA 2.504 64.843 62.300 0.065 0.000 1.018 68 V CB -0.931 30.912 31.823 0.033 0.000 0.641 68 V HN 0.616 nan 8.190 nan 0.000 0.445 69 K N -0.951 119.515 120.400 0.110 0.000 2.032 69 K HA -0.259 4.058 4.320 -0.005 0.000 0.209 69 K C 2.252 178.892 176.600 0.067 0.000 1.048 69 K CA 2.074 58.425 56.287 0.107 0.000 0.927 69 K CB -0.400 32.209 32.500 0.181 0.000 0.712 69 K HN 0.517 nan 8.250 nan 0.000 0.441 70 Y N 1.561 121.838 120.300 -0.038 0.000 2.128 70 Y HA -0.282 4.266 4.550 -0.005 0.000 0.284 70 Y C 2.453 178.346 175.900 -0.012 0.000 1.154 70 Y CA 2.573 60.562 58.100 -0.186 0.000 1.149 70 Y CB -0.547 37.730 38.460 -0.307 0.000 0.976 70 Y HN 0.314 nan 8.280 nan 0.000 0.505 71 T N -2.716 111.915 114.554 0.127 0.000 2.951 71 T HA -0.122 4.224 4.350 -0.005 0.000 0.268 71 T C 1.570 176.263 174.700 -0.011 0.000 1.073 71 T CA 1.397 63.540 62.100 0.071 0.000 1.134 71 T CB -0.372 68.539 68.868 0.071 0.000 0.884 71 T HN 0.473 nan 8.240 nan 0.000 0.479 72 E N 0.850 121.034 120.200 -0.026 0.000 2.106 72 E HA 0.005 4.352 4.350 -0.005 0.000 0.192 72 E C 2.011 178.540 176.600 -0.119 0.000 0.984 72 E CA 1.180 57.548 56.400 -0.052 0.000 0.806 72 E CB -0.265 29.415 29.700 -0.032 0.000 0.750 72 E HN 0.582 nan 8.360 nan 0.000 0.458 73 I N -0.347 120.101 120.570 -0.203 0.000 2.480 73 I HA -0.131 4.036 4.170 -0.005 0.000 0.251 73 I C 0.386 176.177 176.117 -0.545 0.000 1.124 73 I CA 0.740 61.815 61.300 -0.374 0.000 1.444 73 I CB 0.062 37.780 38.000 -0.471 0.000 1.098 73 I HN 0.010 nan 8.210 nan 0.000 0.428 74 H N 0.608 119.464 119.070 -0.357 0.000 2.643 74 H HA 0.212 4.765 4.556 -0.005 0.000 0.259 74 H C -1.947 173.312 175.328 -0.115 0.000 1.298 74 H CA -1.767 54.116 56.048 -0.275 0.000 1.301 74 H CB 0.417 29.892 29.762 -0.478 0.000 1.422 74 H HN -0.061 nan 8.280 nan 0.000 0.521 75 P HA -0.196 nan 4.420 nan 0.000 0.222 75 P C 1.475 178.823 177.300 0.079 0.000 1.147 75 P CA 0.897 64.014 63.100 0.028 0.000 0.790 75 P CB 0.440 32.144 31.700 0.007 0.000 0.780 76 E N -0.942 119.326 120.200 0.113 0.000 2.478 76 E HA -0.090 4.257 4.350 -0.005 0.000 0.198 76 E C 1.071 177.802 176.600 0.220 0.000 1.046 76 E CA 0.950 57.442 56.400 0.153 0.000 0.870 76 E CB -0.579 29.208 29.700 0.145 0.000 0.818 76 E HN 0.232 nan 8.360 nan 0.000 0.527 77 M N 0.380 120.077 119.600 0.161 0.000 2.404 77 M HA 0.231 4.708 4.480 -0.005 0.000 0.271 77 M C 1.151 177.374 176.300 -0.128 0.000 1.128 77 M CA 0.004 55.334 55.300 0.050 0.000 0.982 77 M CB 0.028 32.738 32.600 0.183 0.000 1.445 77 M HN 0.022 nan 8.290 nan 0.000 0.495 78 R N 0.122 120.621 120.500 -0.001 0.000 2.323 78 R HA -0.031 4.306 4.340 -0.005 0.000 0.198 78 R C 1.724 178.022 176.300 -0.003 0.000 0.988 78 R CA 0.502 56.598 56.100 -0.006 0.000 1.041 78 R CB -0.197 30.125 30.300 0.036 0.000 0.926 78 R HN 0.532 nan 8.270 nan 0.000 0.476 79 H N -1.596 117.504 119.070 0.050 0.000 2.555 79 H HA 0.094 4.647 4.556 -0.005 0.000 0.269 79 H C 0.285 175.637 175.328 0.041 0.000 0.988 79 H CA 0.054 56.126 56.048 0.040 0.000 1.178 79 H CB -0.115 29.668 29.762 0.034 0.000 1.373 79 H HN -0.128 nan 8.280 nan 0.000 0.588 80 V N 2.624 122.323 119.914 -0.358 0.000 2.583 80 V HA -0.018 4.099 4.120 -0.005 0.000 0.287 80 V C 0.373 176.441 176.094 -0.043 0.000 1.051 80 V CA -0.256 61.928 62.300 -0.193 0.000 1.010 80 V CB 1.574 33.264 31.823 -0.221 0.000 0.988 80 V HN 0.322 nan 8.190 nan 0.000 0.478 81 D N 3.444 123.847 120.400 0.005 0.000 2.396 81 D HA 0.161 4.798 4.640 -0.005 0.000 0.225 81 D C 0.838 177.161 176.300 0.039 0.000 1.121 81 D CA -0.270 53.746 54.000 0.027 0.000 0.853 81 D CB 1.366 42.189 40.800 0.038 0.000 1.043 81 D HN 0.606 nan 8.370 nan 0.000 0.500 82 c N 2.850 121.475 118.600 0.042 0.000 2.413 82 c HA -0.151 4.415 4.570 -0.005 0.000 0.277 82 c C 2.445 176.598 174.090 0.106 0.000 1.265 82 c CA 0.546 56.912 56.329 0.063 0.000 1.752 82 c CB -0.580 41.959 42.510 0.048 0.000 1.998 82 c HN 0.685 nan 8.230 nan 0.000 0.489 83 Q N 1.375 121.232 119.800 0.096 0.000 2.124 83 Q HA -0.124 4.213 4.340 -0.005 0.000 0.202 83 Q C 2.219 178.304 176.000 0.141 0.000 0.977 83 Q CA 2.223 58.108 55.803 0.138 0.000 0.850 83 Q CB -0.323 28.472 28.738 0.095 0.000 0.901 83 Q HN 0.636 nan 8.270 nan 0.000 0.429 84 S N -0.877 114.875 115.700 0.088 0.000 2.383 84 S HA -0.100 4.367 4.470 -0.005 0.000 0.227 84 S C 1.925 176.563 174.600 0.064 0.000 1.026 84 S CA 1.095 59.330 58.200 0.059 0.000 0.981 84 S CB -0.353 62.872 63.200 0.042 0.000 0.818 84 S HN 0.257 nan 8.310 nan 0.000 0.472 85 V N 1.576 121.545 119.914 0.091 0.000 2.287 85 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 85 V C 1.976 178.185 176.094 0.192 0.000 1.053 85 V CA 1.765 64.132 62.300 0.111 0.000 1.027 85 V CB -0.760 31.126 31.823 0.104 0.000 0.646 85 V HN 0.734 nan 8.190 nan 0.000 0.447 86 W N 1.310 122.635 121.300 0.042 0.000 2.335 86 W HA -0.217 4.440 4.660 -0.005 0.000 0.311 86 W C 2.105 178.648 176.519 0.040 0.000 1.213 86 W CA 1.928 59.289 57.345 0.027 0.000 1.274 86 W CB -0.272 29.158 29.460 -0.050 0.000 1.148 86 W HN 0.344 nan 8.180 nan 0.000 0.498 87 D N 0.724 121.024 120.400 -0.166 0.000 2.149 87 D HA -0.165 4.472 4.640 -0.005 0.000 0.198 87 D C 2.314 178.457 176.300 -0.261 0.000 0.990 87 D CA 2.102 55.929 54.000 -0.288 0.000 0.839 87 D CB -0.738 40.002 40.800 -0.100 0.000 0.948 87 D HN 0.222 nan 8.370 nan 0.000 0.460 88 A N 0.053 122.802 122.820 -0.119 0.000 1.930 88 A HA -0.098 4.219 4.320 -0.005 0.000 0.215 88 A C 2.009 179.580 177.584 -0.021 0.000 1.176 88 A CA 0.485 52.483 52.037 -0.065 0.000 0.632 88 A CB -0.727 18.267 19.000 -0.010 0.000 0.819 88 A HN 0.143 nan 8.150 nan 0.000 0.445 89 F N 0.961 120.809 119.950 -0.171 0.000 2.069 89 F HA -0.139 4.384 4.527 -0.006 0.000 0.298 89 F C 2.184 177.860 175.800 -0.207 0.000 1.113 89 F CA 1.939 59.878 58.000 -0.101 0.000 1.214 89 F CB -0.455 38.479 39.000 -0.110 0.000 0.978 89 F HN 0.180 nan 8.300 nan 0.000 0.474 90 K N -0.263 119.861 120.400 -0.459 0.000 2.057 90 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 90 K C 2.235 178.410 176.600 -0.709 0.000 1.049 90 K CA 1.311 57.053 56.287 -0.907 0.000 0.931 90 K CB -0.840 30.894 32.500 -1.278 0.000 0.714 90 K HN 0.410 nan 8.250 nan 0.000 0.440 91 G N 0.144 108.692 108.800 -0.419 0.000 2.471 91 G HA2 -0.191 3.765 3.960 -0.005 0.000 0.219 91 G HA3 -0.191 3.765 3.960 -0.005 0.000 0.219 91 G C 1.431 176.189 174.900 -0.237 0.000 1.125 91 G CA 0.789 45.711 45.100 -0.296 0.000 0.775 91 G HN 0.395 nan 8.290 nan 0.000 0.548 92 A N 0.405 123.106 122.820 -0.198 0.000 2.015 92 A HA 0.241 4.558 4.320 -0.005 0.000 0.219 92 A C 1.877 179.402 177.584 -0.099 0.000 1.163 92 A CA 1.575 53.467 52.037 -0.241 0.000 0.646 92 A CB -0.310 18.352 19.000 -0.562 0.000 0.806 92 A HN 0.857 nan 8.150 nan 0.000 0.448 93 F N -3.379 116.513 119.950 -0.096 0.000 2.856 93 F HA 0.483 5.006 4.527 -0.006 0.000 0.338 93 F C 0.061 175.870 175.800 0.015 0.000 1.005 93 F CA -1.145 56.859 58.000 0.007 0.000 1.155 93 F CB 0.228 39.331 39.000 0.172 0.000 1.010 93 F HN -0.185 nan 8.300 nan 0.000 0.587 94 I N 2.705 122.874 120.570 -0.668 0.000 2.683 94 I HA 0.028 4.195 4.170 -0.005 0.000 0.286 94 I C 1.158 177.170 176.117 -0.176 0.000 1.175 94 I CA 0.848 61.881 61.300 -0.444 0.000 1.429 94 I CB 0.345 38.029 38.000 -0.528 0.000 1.371 94 I HN 0.603 nan 8.210 nan 0.000 0.569 95 S N 2.811 118.461 115.700 -0.084 0.000 2.691 95 S HA -0.181 4.286 4.470 -0.005 0.000 0.262 95 S C 0.442 175.059 174.600 0.029 0.000 1.284 95 S CA 0.991 59.152 58.200 -0.065 0.000 1.372 95 S CB -0.852 62.288 63.200 -0.100 0.000 1.693 95 S HN 0.692 nan 8.310 nan 0.000 0.647 96 K N 1.525 121.983 120.400 0.098 0.000 2.143 96 K HA 0.294 4.611 4.320 -0.005 0.000 0.272 96 K C 0.111 176.894 176.600 0.306 0.000 1.001 96 K CA -0.698 55.714 56.287 0.208 0.000 0.915 96 K CB 0.506 33.093 32.500 0.145 0.000 1.047 96 K HN 0.266 nan 8.250 nan 0.000 0.458 97 H N 4.993 124.265 119.070 0.337 0.000 3.004 97 H HA 0.006 4.560 4.556 -0.003 0.000 0.316 97 H C -1.785 173.638 175.328 0.157 0.000 1.014 97 H CA -1.230 54.980 56.048 0.271 0.000 1.454 97 H CB 1.003 30.810 29.762 0.075 0.000 1.472 97 H HN 0.366 nan 8.280 nan 0.000 0.571 98 P HA 0.000 nan 4.420 nan 0.000 0.247 98 P C 0.567 177.829 177.300 -0.062 0.000 1.225 98 P CA 0.422 63.485 63.100 -0.060 0.000 0.768 98 P CB -0.192 31.331 31.700 -0.295 0.000 1.020 99 c N -0.980 117.770 118.600 0.250 0.000 3.038 99 c HA 0.247 4.814 4.570 -0.005 0.000 0.279 99 c C 1.086 175.240 174.090 0.107 0.000 1.276 99 c CA -0.022 56.389 56.329 0.136 0.000 1.697 99 c CB -0.686 41.940 42.510 0.193 0.000 2.032 99 c HN 0.189 nan 8.230 nan 0.000 0.636 100 D N 0.776 121.264 120.400 0.147 0.000 2.538 100 D HA 0.220 4.857 4.640 -0.005 0.000 0.231 100 D C 0.333 176.688 176.300 0.090 0.000 1.229 100 D CA 0.094 54.144 54.000 0.083 0.000 0.828 100 D CB 0.290 41.128 40.800 0.064 0.000 1.035 100 D HN 0.268 nan 8.370 nan 0.000 0.495 101 I N 1.818 122.448 120.570 0.101 0.000 2.575 101 I HA 0.131 4.298 4.170 -0.005 0.000 0.285 101 I C 1.279 177.461 176.117 0.108 0.000 1.085 101 I CA 0.107 61.474 61.300 0.112 0.000 1.403 101 I CB 0.695 38.790 38.000 0.158 0.000 1.409 101 I HN -0.092 nan 8.210 nan 0.000 0.557 102 T N 0.755 115.371 114.554 0.103 0.000 2.916 102 T HA 0.404 4.751 4.350 -0.005 0.000 0.292 102 T C 0.757 175.546 174.700 0.148 0.000 1.064 102 T CA -0.746 61.414 62.100 0.100 0.000 1.011 102 T CB 2.146 71.051 68.868 0.061 0.000 1.152 102 T HN 0.570 nan 8.240 nan 0.000 0.510 103 E N 0.410 120.685 120.200 0.126 0.000 2.085 103 E HA -0.187 4.160 4.350 -0.005 0.000 0.194 103 E C 1.741 178.417 176.600 0.126 0.000 0.994 103 E CA 1.623 58.108 56.400 0.141 0.000 0.801 103 E CB -0.110 29.629 29.700 0.064 0.000 0.743 103 E HN 0.767 nan 8.360 nan 0.000 0.453 104 E N 1.098 121.341 120.200 0.072 0.000 2.171 104 E HA -0.210 4.137 4.350 -0.005 0.000 0.197 104 E C 1.611 178.229 176.600 0.030 0.000 0.997 104 E CA 1.272 57.699 56.400 0.044 0.000 0.810 104 E CB -0.128 29.588 29.700 0.026 0.000 0.738 104 E HN 0.224 nan 8.360 nan 0.000 0.467 105 D N -0.450 119.960 120.400 0.015 0.000 2.182 105 D HA -0.166 4.471 4.640 -0.005 0.000 0.201 105 D C 1.178 177.389 176.300 -0.149 0.000 0.986 105 D CA 1.118 55.067 54.000 -0.085 0.000 0.847 105 D CB -0.118 40.595 40.800 -0.144 0.000 0.942 105 D HN 0.379 nan 8.370 nan 0.000 0.467 106 Y N 0.452 120.783 120.300 0.053 0.000 2.482 106 Y HA 0.022 4.568 4.550 -0.006 0.000 0.270 106 Y C 2.230 178.124 175.900 -0.011 0.000 1.152 106 Y CA -0.196 57.926 58.100 0.036 0.000 1.292 106 Y CB 0.406 38.889 38.460 0.038 0.000 1.070 106 Y HN -0.204 nan 8.280 nan 0.000 0.528 107 Q N 0.495 120.357 119.800 0.104 0.000 2.077 107 Q HA -0.174 4.163 4.340 -0.005 0.000 0.206 107 Q C -0.565 175.454 176.000 0.032 0.000 0.989 107 Q CA 1.745 57.578 55.803 0.051 0.000 0.853 107 Q CB -1.875 26.880 28.738 0.028 0.000 0.907 107 Q HN 0.378 nan 8.270 nan 0.000 0.418 108 P HA -0.148 nan 4.420 nan 0.000 0.215 108 P C 1.600 178.911 177.300 0.017 0.000 1.153 108 P CA 0.823 63.929 63.100 0.009 0.000 0.853 108 P CB -0.156 31.538 31.700 -0.009 0.000 0.788 109 L N -1.574 119.671 121.223 0.036 0.000 2.046 109 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 109 L C 2.116 178.987 176.870 0.002 0.000 1.077 109 L CA 2.067 56.922 54.840 0.025 0.000 0.747 109 L CB -1.179 40.909 42.059 0.048 0.000 0.896 109 L HN -0.126 nan 8.230 nan 0.000 0.432 110 M N -0.388 119.217 119.600 0.008 0.000 2.149 110 M HA -0.226 4.251 4.480 -0.005 0.000 0.261 110 M C 2.266 178.558 176.300 -0.012 0.000 1.064 110 M CA 1.808 57.092 55.300 -0.028 0.000 1.102 110 M CB -1.183 31.400 32.600 -0.029 0.000 1.369 110 M HN 0.378 nan 8.290 nan 0.000 0.408 111 K N 0.753 121.155 120.400 0.003 0.000 2.001 111 K HA -0.072 4.245 4.320 -0.005 0.000 0.208 111 K C 1.980 178.595 176.600 0.024 0.000 1.048 111 K CA 1.029 57.323 56.287 0.011 0.000 0.932 111 K CB -0.139 32.368 32.500 0.011 0.000 0.715 111 K HN 0.254 nan 8.250 nan 0.000 0.437 112 L N 0.306 121.544 121.223 0.024 0.000 2.083 112 L HA -0.075 4.262 4.340 -0.005 0.000 0.209 112 L C 2.359 179.250 176.870 0.035 0.000 1.083 112 L CA 1.275 56.138 54.840 0.038 0.000 0.752 112 L CB -0.537 41.539 42.059 0.028 0.000 0.899 112 L HN 0.468 nan 8.230 nan 0.000 0.433 113 G N -1.049 107.753 108.800 0.004 0.000 3.026 113 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.208 113 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.208 113 G C 0.596 175.496 174.900 -0.001 0.000 1.169 113 G CA -0.152 44.935 45.100 -0.021 0.000 0.788 113 G HN 0.173 nan 8.290 nan 0.000 0.533 114 T N 0.670 115.244 114.554 0.033 0.000 2.905 114 T HA 0.244 4.591 4.350 -0.005 0.000 0.299 114 T C -0.106 174.636 174.700 0.069 0.000 1.024 114 T CA 0.776 62.899 62.100 0.039 0.000 1.151 114 T CB 0.762 69.652 68.868 0.037 0.000 0.987 114 T HN 0.444 nan 8.240 nan 0.000 0.535 115 Q N 1.916 121.741 119.800 0.043 0.000 2.364 115 Q HA 0.263 4.600 4.340 -0.005 0.000 0.257 115 Q C -1.555 174.452 176.000 0.011 0.000 0.956 115 Q CA -0.520 55.312 55.803 0.048 0.000 0.924 115 Q CB 1.436 30.196 28.738 0.037 0.000 1.413 115 Q HN 0.587 nan 8.270 nan 0.000 0.418 116 T N 3.046 117.596 114.554 -0.007 0.000 2.767 116 T HA 0.506 4.853 4.350 -0.005 0.000 0.288 116 T C -0.180 174.452 174.700 -0.113 0.000 0.963 116 T CA -0.412 61.661 62.100 -0.045 0.000 1.019 116 T CB 0.840 69.688 68.868 -0.034 0.000 0.923 116 T HN 0.442 nan 8.240 nan 0.000 0.468 117 V N 2.097 121.898 119.914 -0.190 0.000 2.769 117 V HA 0.737 4.854 4.120 -0.005 0.000 0.312 117 V C -2.767 173.185 176.094 -0.236 0.000 1.058 117 V CA -3.085 58.975 62.300 -0.399 0.000 0.952 117 V CB 0.892 32.244 31.823 -0.785 0.000 1.019 117 V HN 0.518 nan 8.190 nan 0.000 0.445 118 P HA 0.175 nan 4.420 nan 0.000 0.261 118 P C 1.017 178.285 177.300 -0.054 0.000 1.203 118 P CA -0.029 63.040 63.100 -0.052 0.000 0.767 118 P CB 0.208 31.933 31.700 0.041 0.000 0.785 119 c N 1.433 119.994 118.600 -0.064 0.000 2.422 119 c HA -0.087 4.480 4.570 -0.005 0.000 0.286 119 c C 1.637 175.698 174.090 -0.050 0.000 1.412 119 c CA 0.511 56.787 56.329 -0.088 0.000 1.786 119 c CB -1.591 40.867 42.510 -0.086 0.000 1.835 119 c HN 0.564 nan 8.230 nan 0.000 0.533 120 N N 0.775 119.476 118.700 0.003 0.000 2.398 120 N HA -0.002 4.735 4.740 -0.005 0.000 0.188 120 N C 0.456 176.030 175.510 0.108 0.000 1.122 120 N CA 0.314 53.387 53.050 0.038 0.000 0.866 120 N CB -0.476 38.039 38.487 0.047 0.000 0.970 120 N HN 0.644 nan 8.380 nan 0.000 0.462 121 K N 0.724 121.205 120.400 0.135 0.000 3.084 121 K HA 0.392 4.709 4.320 -0.005 0.000 0.210 121 K C -0.594 176.176 176.600 0.284 0.000 1.137 121 K CA -0.214 56.218 56.287 0.242 0.000 1.010 121 K CB 0.852 33.527 32.500 0.292 0.000 0.806 121 K HN 0.095 nan 8.250 nan 0.000 0.460 122 I N 1.778 122.451 120.570 0.171 0.000 2.359 122 I HA 0.248 4.414 4.170 -0.005 0.000 0.294 122 I C -0.808 175.427 176.117 0.197 0.000 0.987 122 I CA -1.158 60.227 61.300 0.142 0.000 1.225 122 I CB 1.254 39.142 38.000 -0.187 0.000 1.366 122 I HN 0.030 nan 8.210 nan 0.000 0.466 123 L N 8.017 129.431 121.223 0.319 0.000 2.343 123 L HA 0.540 4.877 4.340 -0.005 0.000 0.278 123 L C -0.880 176.199 176.870 0.349 0.000 0.996 123 L CA -0.108 54.889 54.840 0.262 0.000 0.831 123 L CB 1.108 43.353 42.059 0.310 0.000 1.232 123 L HN 0.424 nan 8.230 nan 0.000 0.413 124 L N 4.856 126.187 121.223 0.181 0.000 2.358 124 L HA 0.670 5.007 4.340 -0.005 0.000 0.268 124 L C -0.685 176.207 176.870 0.037 0.000 1.032 124 L CA -0.656 54.246 54.840 0.103 0.000 0.805 124 L CB 1.468 43.565 42.059 0.064 0.000 1.253 124 L HN 0.695 nan 8.230 nan 0.000 0.452 125 W N -0.014 121.235 121.300 -0.085 0.000 3.025 125 W HA 0.646 5.303 4.660 -0.005 0.000 0.343 125 W C -1.632 174.794 176.519 -0.155 0.000 1.246 125 W CA -0.915 56.336 57.345 -0.157 0.000 1.178 125 W CB 1.572 30.988 29.460 -0.074 0.000 1.463 125 W HN 0.416 nan 8.180 nan 0.000 0.578 126 S N 1.147 116.981 115.700 0.223 0.000 2.720 126 S HA 0.476 4.943 4.470 -0.005 0.000 0.278 126 S C -0.152 174.625 174.600 0.296 0.000 1.172 126 S CA -0.430 57.863 58.200 0.154 0.000 1.019 126 S CB 0.684 63.892 63.200 0.012 0.000 1.049 126 S HN 0.634 nan 8.310 nan 0.000 0.483 127 R N 1.585 122.323 120.500 0.397 0.000 3.951 127 R HA -0.157 4.180 4.340 -0.005 0.000 0.352 127 R C -0.054 176.308 176.300 0.104 0.000 1.178 127 R CA 1.369 57.596 56.100 0.211 0.000 0.949 127 R CB -2.210 28.156 30.300 0.111 0.000 1.452 127 R HN 0.672 nan 8.270 nan 0.000 0.540 128 I N -0.839 119.781 120.570 0.083 0.000 2.814 128 I HA 0.147 4.314 4.170 -0.005 0.000 0.329 128 I C 1.201 177.053 176.117 -0.442 0.000 1.451 128 I CA -0.438 60.798 61.300 -0.106 0.000 0.830 128 I CB 0.166 38.160 38.000 -0.010 0.000 1.945 128 I HN 0.149 nan 8.210 nan 0.000 0.572 129 K N 0.677 120.553 120.400 -0.872 0.000 2.044 129 K HA -0.208 4.109 4.320 -0.005 0.000 0.210 129 K C 1.137 177.124 176.600 -1.023 0.000 1.049 129 K CA 2.435 57.752 56.287 -1.616 0.000 0.927 129 K CB 0.147 31.771 32.500 -1.460 0.000 0.713 129 K HN 0.438 nan 8.250 nan 0.000 0.443 130 D N 0.701 120.776 120.400 -0.542 0.000 2.117 130 D HA -0.169 4.468 4.640 -0.005 0.000 0.197 130 D C 1.842 178.039 176.300 -0.171 0.000 0.987 130 D CA 0.820 54.641 54.000 -0.297 0.000 0.829 130 D CB -0.095 40.610 40.800 -0.158 0.000 0.961 130 D HN 0.231 nan 8.370 nan 0.000 0.460 131 L N 0.232 121.376 121.223 -0.131 0.000 2.093 131 L HA -0.097 4.239 4.340 -0.005 0.000 0.208 131 L C 2.143 179.056 176.870 0.072 0.000 1.085 131 L CA 0.999 55.845 54.840 0.010 0.000 0.755 131 L CB -0.141 41.954 42.059 0.059 0.000 0.904 131 L HN -0.033 nan 8.230 nan 0.000 0.435 132 A N -0.812 121.971 122.820 -0.062 0.000 1.902 132 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 132 A C 1.902 179.621 177.584 0.226 0.000 1.181 132 A CA 1.677 53.754 52.037 0.067 0.000 0.623 132 A CB -0.975 17.961 19.000 -0.108 0.000 0.818 132 A HN 0.623 nan 8.150 nan 0.000 0.443 133 H N -1.045 118.019 119.070 -0.011 0.000 2.423 133 H HA -0.082 4.471 4.556 -0.005 0.000 0.297 133 H C 2.320 177.685 175.328 0.062 0.000 1.075 133 H CA 1.114 57.184 56.048 0.038 0.000 1.342 133 H CB 0.077 29.829 29.762 -0.017 0.000 1.395 133 H HN 0.604 nan 8.280 nan 0.000 0.530 134 Q N 0.107 120.013 119.800 0.177 0.000 2.119 134 Q HA -0.145 4.192 4.340 -0.005 0.000 0.201 134 Q C 1.957 178.020 176.000 0.105 0.000 0.972 134 Q CA 1.230 57.098 55.803 0.109 0.000 0.847 134 Q CB -0.066 28.718 28.738 0.077 0.000 0.903 134 Q HN 0.424 nan 8.270 nan 0.000 0.433 135 F N 1.489 121.466 119.950 0.045 0.000 2.102 135 F HA -0.217 4.307 4.527 -0.005 0.000 0.298 135 F C 2.450 178.273 175.800 0.038 0.000 1.105 135 F CA 1.892 59.908 58.000 0.028 0.000 1.239 135 F CB -0.442 38.646 39.000 0.148 0.000 0.991 135 F HN 0.047 nan 8.300 nan 0.000 0.474 136 T N -2.032 112.589 114.554 0.113 0.000 3.035 136 T HA -0.123 4.224 4.350 -0.005 0.000 0.268 136 T C 1.671 176.303 174.700 -0.114 0.000 1.109 136 T CA 1.188 63.260 62.100 -0.047 0.000 1.119 136 T CB -0.481 68.451 68.868 0.107 0.000 0.900 136 T HN 0.488 nan 8.240 nan 0.000 0.503 137 Q N 0.408 120.173 119.800 -0.059 0.000 2.119 137 Q HA -0.000 4.336 4.340 -0.005 0.000 0.201 137 Q C 2.463 178.383 176.000 -0.133 0.000 0.972 137 Q CA 1.128 56.889 55.803 -0.071 0.000 0.847 137 Q CB -0.322 28.405 28.738 -0.018 0.000 0.903 137 Q HN 0.443 nan 8.270 nan 0.000 0.433 138 V N 0.277 120.072 119.914 -0.198 0.000 2.233 138 V HA -0.287 3.830 4.120 -0.005 0.000 0.247 138 V C 1.824 177.788 176.094 -0.215 0.000 1.050 138 V CA 2.199 64.365 62.300 -0.222 0.000 1.010 138 V CB -0.243 31.397 31.823 -0.305 0.000 0.637 138 V HN 0.331 nan 8.190 nan 0.000 0.444 139 Q N -2.226 117.413 119.800 -0.269 0.000 2.245 139 Q HA 0.297 4.634 4.340 -0.005 0.000 0.236 139 Q C 0.809 176.708 176.000 -0.169 0.000 0.842 139 Q CA 0.021 55.707 55.803 -0.196 0.000 0.945 139 Q CB 0.615 29.239 28.738 -0.189 0.000 1.122 139 Q HN 0.495 nan 8.270 nan 0.000 0.506 140 R N -0.705 119.672 120.500 -0.204 0.000 3.908 140 R HA -0.198 4.139 4.340 -0.005 0.000 0.381 140 R C 0.187 176.371 176.300 -0.193 0.000 1.135 140 R CA 1.056 57.038 56.100 -0.197 0.000 0.990 140 R CB -1.892 28.315 30.300 -0.155 0.000 1.557 140 R HN 0.315 nan 8.270 nan 0.000 0.535 141 D N -0.675 119.638 120.400 -0.146 0.000 2.137 141 D HA 0.027 4.664 4.640 -0.005 0.000 0.202 141 D C 0.562 176.892 176.300 0.051 0.000 0.970 141 D CA 1.164 55.147 54.000 -0.027 0.000 0.837 141 D CB 0.333 41.132 40.800 -0.001 0.000 0.981 141 D HN 0.155 nan 8.370 nan 0.000 0.475 142 M N -0.234 119.383 119.600 0.029 0.000 2.573 142 M HA 0.331 4.808 4.480 -0.005 0.000 0.309 142 M C -0.883 175.473 176.300 0.094 0.000 1.202 142 M CA -0.494 54.946 55.300 0.233 0.000 0.975 142 M CB 1.509 34.341 32.600 0.387 0.000 1.600 142 M HN -0.170 nan 8.290 nan 0.000 0.479 143 F N 0.048 120.177 119.950 0.299 0.000 2.529 143 F HA 0.401 4.924 4.527 -0.005 0.000 0.320 143 F C 0.761 176.846 175.800 0.474 0.000 1.118 143 F CA -0.680 57.532 58.000 0.353 0.000 0.915 143 F CB 1.983 41.206 39.000 0.372 0.000 1.161 143 F HN 0.575 nan 8.300 nan 0.000 0.445 144 T N 0.050 114.945 114.554 0.570 0.000 2.881 144 T HA 0.256 4.603 4.350 -0.005 0.000 0.278 144 T C 0.891 175.750 174.700 0.265 0.000 0.982 144 T CA -0.749 61.689 62.100 0.564 0.000 0.989 144 T CB 1.207 70.450 68.868 0.625 0.000 1.058 144 T HN 0.564 nan 8.240 nan 0.000 0.529 145 L N 0.586 121.722 121.223 -0.146 0.000 2.127 145 L HA 0.010 4.347 4.340 -0.005 0.000 0.211 145 L C 2.027 178.864 176.870 -0.055 0.000 1.089 145 L CA 1.896 56.326 54.840 -0.684 0.000 0.757 145 L CB -1.198 40.560 42.059 -0.501 0.000 0.899 145 L HN 0.785 nan 8.230 nan 0.000 0.434 146 E N -0.607 119.726 120.200 0.221 0.000 2.502 146 E HA -0.050 4.297 4.350 -0.005 0.000 0.194 146 E C 1.236 177.964 176.600 0.213 0.000 1.062 146 E CA 0.511 57.061 56.400 0.250 0.000 0.867 146 E CB -0.163 29.689 29.700 0.253 0.000 0.888 146 E HN 0.526 nan 8.360 nan 0.000 0.510 147 D N 0.160 120.695 120.400 0.224 0.000 2.350 147 D HA -0.023 4.614 4.640 -0.005 0.000 0.213 147 D C 0.494 177.026 176.300 0.387 0.000 1.031 147 D CA 0.448 54.633 54.000 0.309 0.000 0.861 147 D CB 0.217 41.170 40.800 0.256 0.000 0.926 147 D HN 0.211 nan 8.370 nan 0.000 0.520 148 T N -1.013 113.677 114.554 0.228 0.000 2.904 148 T HA 0.149 4.496 4.350 -0.005 0.000 0.290 148 T C 1.419 175.936 174.700 -0.305 0.000 1.018 148 T CA -0.776 61.351 62.100 0.046 0.000 1.075 148 T CB 1.968 70.826 68.868 -0.016 0.000 0.986 148 T HN -0.186 nan 8.240 nan 0.000 0.523 149 L N 2.302 123.066 121.223 -0.765 0.000 1.997 149 L HA -0.102 4.235 4.340 -0.005 0.000 0.216 149 L C 2.269 178.914 176.870 -0.375 0.000 1.074 149 L CA 1.802 55.987 54.840 -1.091 0.000 0.763 149 L CB -1.139 40.485 42.059 -0.725 0.000 0.890 149 L HN 0.856 nan 8.230 nan 0.000 0.434 150 L N -0.991 120.114 121.223 -0.197 0.000 2.027 150 L HA -0.086 4.251 4.340 -0.005 0.000 0.206 150 L C 2.590 179.508 176.870 0.080 0.000 1.074 150 L CA 1.216 56.023 54.840 -0.055 0.000 0.745 150 L CB -1.484 40.526 42.059 -0.082 0.000 0.898 150 L HN 0.480 nan 8.230 nan 0.000 0.433 151 G N -0.883 107.965 108.800 0.080 0.000 2.440 151 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.218 151 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.218 151 G C 1.530 176.644 174.900 0.357 0.000 1.154 151 G CA 0.925 46.200 45.100 0.292 0.000 0.767 151 G HN 0.359 nan 8.290 nan 0.000 0.552 152 Y N 1.033 121.380 120.300 0.078 0.000 2.181 152 Y HA -0.010 4.537 4.550 -0.005 0.000 0.288 152 Y C 2.633 178.597 175.900 0.106 0.000 1.146 152 Y CA 1.245 59.402 58.100 0.095 0.000 1.164 152 Y CB -0.145 38.335 38.460 0.033 0.000 0.982 152 Y HN 0.110 nan 8.280 nan 0.000 0.515 153 L N -0.549 120.787 121.223 0.189 0.000 2.042 153 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 153 L C 2.557 179.475 176.870 0.080 0.000 1.076 153 L CA 1.521 56.425 54.840 0.107 0.000 0.749 153 L CB -0.768 41.346 42.059 0.092 0.000 0.893 153 L HN 0.355 nan 8.230 nan 0.000 0.432 154 A N -1.772 121.111 122.820 0.106 0.000 2.169 154 A HA -0.033 4.284 4.320 -0.005 0.000 0.210 154 A C 0.646 178.577 177.584 0.578 0.000 1.168 154 A CA -0.185 51.957 52.037 0.175 0.000 0.813 154 A CB -0.211 18.549 19.000 -0.400 0.000 0.861 154 A HN 0.270 nan 8.150 nan 0.000 0.481 155 D N 1.403 122.138 120.400 0.558 0.000 2.531 155 D HA 0.085 4.722 4.640 -0.005 0.000 0.239 155 D C -0.097 176.403 176.300 0.333 0.000 1.144 155 D CA 1.077 55.384 54.000 0.512 0.000 0.869 155 D CB 0.075 41.072 40.800 0.329 0.000 1.160 155 D HN 0.273 nan 8.370 nan 0.000 0.484 156 D N 1.337 121.915 120.400 0.298 0.000 3.076 156 D HA -0.204 4.433 4.640 -0.005 0.000 0.218 156 D C -0.231 176.216 176.300 0.245 0.000 1.156 156 D CA 0.640 54.762 54.000 0.203 0.000 0.921 156 D CB -1.166 39.713 40.800 0.130 0.000 1.113 156 D HN 0.397 nan 8.370 nan 0.000 0.418 157 L N 0.005 121.458 121.223 0.384 0.000 2.334 157 L HA 0.518 4.855 4.340 -0.005 0.000 0.272 157 L C 0.721 177.817 176.870 0.376 0.000 1.020 157 L CA -0.332 54.765 54.840 0.427 0.000 0.812 157 L CB 2.018 44.435 42.059 0.596 0.000 1.264 157 L HN -0.233 nan 8.230 nan 0.000 0.439 158 T N 0.497 115.153 114.554 0.169 0.000 2.863 158 T HA 0.639 4.986 4.350 -0.005 0.000 0.285 158 T C -1.357 173.174 174.700 -0.281 0.000 1.009 158 T CA -0.433 61.584 62.100 -0.138 0.000 0.989 158 T CB 1.339 70.135 68.868 -0.120 0.000 1.004 158 T HN 0.616 nan 8.240 nan 0.000 0.455 159 W N 1.154 122.079 121.300 -0.626 0.000 3.296 159 W HA 0.683 5.341 4.660 -0.003 0.000 0.314 159 W C -1.241 174.873 176.519 -0.675 0.000 1.238 159 W CA -1.267 55.513 57.345 -0.942 0.000 1.193 159 W CB 0.163 28.578 29.460 -1.741 0.000 1.383 159 W HN 0.991 nan 8.180 nan 0.000 0.545 160 c N 1.062 119.441 118.600 -0.368 0.000 3.312 160 c HA 1.012 5.579 4.570 -0.005 0.000 0.332 160 c C 0.313 174.513 174.090 0.183 0.000 1.340 160 c CA 0.010 56.248 56.329 -0.153 0.000 1.265 160 c CB 1.427 43.795 42.510 -0.236 0.000 1.563 160 c HN 1.526 nan 8.230 nan 0.000 0.471 161 G N -0.084 108.913 108.800 0.328 0.000 3.119 161 G HA2 0.813 4.770 3.960 -0.005 0.000 0.206 161 G HA3 0.813 4.770 3.960 -0.005 0.000 0.206 161 G C -1.399 173.603 174.900 0.171 0.000 1.313 161 G CA -0.590 44.664 45.100 0.256 0.000 1.010 161 G HN 0.954 nan 8.290 nan 0.000 0.578 162 E N -0.927 119.350 120.200 0.127 0.000 2.293 162 E HA 0.318 4.665 4.350 -0.005 0.000 0.270 162 E C -1.544 175.128 176.600 0.119 0.000 0.879 162 E CA -0.788 55.689 56.400 0.129 0.000 0.756 162 E CB 2.834 32.586 29.700 0.087 0.000 1.208 162 E HN 0.321 nan 8.360 nan 0.000 0.428 163 F N 3.155 123.123 119.950 0.029 0.000 2.590 163 F HA 0.031 4.558 4.527 0.001 0.000 0.389 163 F C 0.683 176.514 175.800 0.052 0.000 1.049 163 F CA 0.388 58.427 58.000 0.066 0.000 1.199 163 F CB 0.025 39.106 39.000 0.135 0.000 1.058 163 F HN 0.640 nan 8.300 nan 0.000 0.556 164 D N 3.082 123.044 120.400 -0.731 0.000 2.981 164 D HA -0.209 4.428 4.640 -0.005 0.000 0.223 164 D C -0.727 175.384 176.300 -0.316 0.000 1.151 164 D CA 1.406 54.991 54.000 -0.692 0.000 0.827 164 D CB -1.141 38.972 40.800 -1.146 0.000 1.101 164 D HN 0.673 nan 8.370 nan 0.000 0.426 165 T N -1.416 113.026 114.554 -0.186 0.000 2.903 165 T HA 0.479 4.826 4.350 -0.005 0.000 0.299 165 T C 0.953 175.609 174.700 -0.074 0.000 1.093 165 T CA -0.080 61.962 62.100 -0.097 0.000 1.002 165 T CB 1.708 70.547 68.868 -0.049 0.000 1.127 165 T HN -0.063 nan 8.240 nan 0.000 0.488 166 S N 0.600 116.268 115.700 -0.053 0.000 2.631 166 S HA 0.201 4.668 4.470 -0.005 0.000 0.217 166 S C 0.450 175.042 174.600 -0.015 0.000 0.958 166 S CA -0.212 57.958 58.200 -0.051 0.000 0.920 166 S CB -0.288 62.885 63.200 -0.045 0.000 0.776 166 S HN 0.446 nan 8.310 nan 0.000 0.517 167 K N 1.108 121.516 120.400 0.013 0.000 2.185 167 K HA 0.438 4.755 4.320 -0.005 0.000 0.271 167 K C -0.397 176.239 176.600 0.060 0.000 1.013 167 K CA -0.434 55.888 56.287 0.058 0.000 0.943 167 K CB 0.962 33.505 32.500 0.072 0.000 0.998 167 K HN 0.250 nan 8.250 nan 0.000 0.468 168 I N 2.150 122.760 120.570 0.066 0.000 2.472 168 I HA -0.008 4.159 4.170 -0.005 0.000 0.290 168 I C 0.461 176.487 176.117 -0.152 0.000 1.016 168 I CA -0.447 60.834 61.300 -0.032 0.000 1.348 168 I CB 0.739 38.650 38.000 -0.149 0.000 1.417 168 I HN 0.489 nan 8.210 nan 0.000 0.521 169 N N 5.504 124.132 118.700 -0.122 0.000 2.469 169 N HA 0.116 4.853 4.740 -0.005 0.000 0.239 169 N C -0.055 175.389 175.510 -0.110 0.000 1.053 169 N CA 0.072 53.102 53.050 -0.033 0.000 0.937 169 N CB 0.395 38.937 38.487 0.093 0.000 1.163 169 N HN 0.401 nan 8.380 nan 0.000 0.509 170 Y N 1.382 121.738 120.300 0.093 0.000 2.511 170 Y HA 0.095 4.643 4.550 -0.004 0.000 0.279 170 Y C 1.934 177.873 175.900 0.064 0.000 1.157 170 Y CA 0.295 58.441 58.100 0.075 0.000 1.300 170 Y CB 0.574 39.079 38.460 0.076 0.000 1.052 170 Y HN 0.545 nan 8.280 nan 0.000 0.529 171 Q N -0.248 119.661 119.800 0.183 0.000 2.226 171 Q HA 0.071 4.408 4.340 -0.005 0.000 0.199 171 Q C 0.475 176.546 176.000 0.119 0.000 0.945 171 Q CA 0.968 56.850 55.803 0.132 0.000 0.861 171 Q CB 0.468 29.263 28.738 0.096 0.000 0.953 171 Q HN 0.334 nan 8.270 nan 0.000 0.490 172 S N -1.492 114.296 115.700 0.146 0.000 2.565 172 S HA 0.625 5.092 4.470 -0.005 0.000 0.269 172 S C -1.092 173.655 174.600 0.246 0.000 1.153 172 S CA -1.023 57.288 58.200 0.186 0.000 0.835 172 S CB 1.892 65.219 63.200 0.212 0.000 1.122 172 S HN 0.188 nan 8.310 nan 0.000 0.462 173 c N 1.356 120.033 118.600 0.128 0.000 3.086 173 c HA 0.743 5.310 4.570 -0.005 0.000 0.311 173 c C -2.806 171.116 174.090 -0.279 0.000 1.260 173 c CA -1.218 55.009 56.329 -0.171 0.000 1.426 173 c CB 1.811 44.177 42.510 -0.240 0.000 1.826 173 c HN 0.783 nan 8.230 nan 0.000 0.474 174 P HA 0.071 nan 4.420 nan 0.000 0.266 174 P C -0.841 176.350 177.300 -0.181 0.000 1.195 174 P CA 0.403 63.203 63.100 -0.501 0.000 0.768 174 P CB 0.431 31.657 31.700 -0.790 0.000 0.838 175 D N 3.758 124.127 120.400 -0.052 0.000 2.277 175 D HA -0.002 4.635 4.640 -0.005 0.000 0.249 175 D C 1.122 177.417 176.300 -0.009 0.000 1.134 175 D CA -0.487 53.504 54.000 -0.016 0.000 0.863 175 D CB 0.538 41.318 40.800 -0.032 0.000 1.143 175 D HN 0.493 nan 8.370 nan 0.000 0.458 176 W N 5.400 126.653 121.300 -0.078 0.000 2.359 176 W HA -0.157 4.500 4.660 -0.004 0.000 0.275 176 W C 0.866 177.362 176.519 -0.039 0.000 1.217 176 W CA 0.182 57.488 57.345 -0.064 0.000 1.196 176 W CB -0.502 28.925 29.460 -0.056 0.000 1.129 176 W HN 0.413 nan 8.180 nan 0.000 0.566 177 R N 0.463 120.586 120.500 -0.628 0.000 2.123 177 R HA 0.070 4.407 4.340 -0.005 0.000 0.209 177 R C 2.455 178.583 176.300 -0.287 0.000 1.078 177 R CA 1.057 56.770 56.100 -0.644 0.000 1.028 177 R CB -0.076 29.693 30.300 -0.885 0.000 0.939 177 R HN -0.024 nan 8.270 nan 0.000 0.463 178 K N -0.326 119.956 120.400 -0.196 0.000 2.211 178 K HA 0.032 4.348 4.320 -0.005 0.000 0.201 178 K C 0.703 177.295 176.600 -0.012 0.000 1.052 178 K CA 0.965 57.200 56.287 -0.087 0.000 0.973 178 K CB 0.380 32.848 32.500 -0.054 0.000 0.766 178 K HN 0.095 nan 8.250 nan 0.000 0.466 179 D N -0.541 119.864 120.400 0.008 0.000 2.844 179 D HA 0.072 4.708 4.640 -0.005 0.000 0.271 179 D C 0.578 176.911 176.300 0.056 0.000 1.386 179 D CA 0.675 54.729 54.000 0.090 0.000 1.053 179 D CB 0.284 41.165 40.800 0.134 0.000 1.107 179 D HN 0.262 nan 8.370 nan 0.000 0.395 180 c N -0.335 118.270 118.600 0.008 0.000 3.181 180 c HA 0.542 5.109 4.570 -0.005 0.000 0.362 180 c C 1.308 175.422 174.090 0.040 0.000 1.125 180 c CA -0.419 55.922 56.329 0.020 0.000 1.265 180 c CB 1.067 43.587 42.510 0.016 0.000 1.632 180 c HN 0.322 nan 8.230 nan 0.000 0.525 181 S N 0.568 116.319 115.700 0.084 0.000 2.446 181 S HA -0.011 4.456 4.470 -0.005 0.000 0.225 181 S C 0.515 175.161 174.600 0.076 0.000 1.016 181 S CA 0.672 58.958 58.200 0.144 0.000 0.943 181 S CB -0.469 62.838 63.200 0.179 0.000 0.786 181 S HN 0.815 nan 8.310 nan 0.000 0.508 182 N N 4.113 122.841 118.700 0.047 0.000 3.259 182 N HA 0.174 4.911 4.740 -0.005 0.000 0.308 182 N C -0.549 174.978 175.510 0.027 0.000 1.334 182 N CA -0.059 53.018 53.050 0.045 0.000 1.202 182 N CB -0.287 38.228 38.487 0.048 0.000 1.485 182 N HN 0.726 nan 8.380 nan 0.000 0.549 183 N N -0.970 117.724 118.700 -0.010 0.000 2.477 183 N HA 0.343 5.080 4.740 -0.005 0.000 0.284 183 N C -2.269 173.216 175.510 -0.041 0.000 1.182 183 N CA -1.412 51.587 53.050 -0.085 0.000 0.949 183 N CB 1.778 40.143 38.487 -0.202 0.000 1.204 183 N HN -0.233 nan 8.380 nan 0.000 0.526 184 P HA -0.139 nan 4.420 nan 0.000 0.216 184 P C 1.614 178.859 177.300 -0.091 0.000 1.153 184 P CA 0.945 64.068 63.100 0.039 0.000 0.858 184 P CB 0.256 31.842 31.700 -0.191 0.000 0.789 185 V N -0.584 118.975 119.914 -0.591 0.000 2.323 185 V HA -0.189 3.927 4.120 -0.005 0.000 0.244 185 V C 2.340 178.396 176.094 -0.064 0.000 1.041 185 V CA 2.303 64.196 62.300 -0.680 0.000 1.025 185 V CB -1.357 29.989 31.823 -0.795 0.000 0.656 185 V HN 0.140 nan 8.190 nan 0.000 0.451 186 S N -0.029 115.641 115.700 -0.049 0.000 2.368 186 S HA -0.153 4.314 4.470 -0.005 0.000 0.225 186 S C 1.988 176.613 174.600 0.041 0.000 1.030 186 S CA 1.470 59.672 58.200 0.004 0.000 0.999 186 S CB -0.193 62.986 63.200 -0.035 0.000 0.844 186 S HN 0.377 nan 8.310 nan 0.000 0.459 187 V N 1.362 121.319 119.914 0.072 0.000 2.453 187 V HA -0.109 4.008 4.120 -0.005 0.000 0.247 187 V C 1.830 177.897 176.094 -0.045 0.000 1.048 187 V CA 1.544 63.898 62.300 0.088 0.000 1.049 187 V CB -0.758 31.200 31.823 0.225 0.000 0.672 187 V HN 0.487 nan 8.190 nan 0.000 0.457 188 F N 0.196 119.950 119.950 -0.326 0.000 2.046 188 F HA -0.241 4.283 4.527 -0.006 0.000 0.297 188 F C 2.076 177.587 175.800 -0.482 0.000 1.123 188 F CA 1.970 59.495 58.000 -0.792 0.000 1.199 188 F CB -0.483 38.087 39.000 -0.716 0.000 0.972 188 F HN 0.152 nan 8.300 nan 0.000 0.474 189 W N 0.922 122.184 121.300 -0.063 0.000 2.358 189 W HA -0.146 4.510 4.660 -0.007 0.000 0.303 189 W C 2.703 179.073 176.519 -0.248 0.000 1.208 189 W CA 1.490 58.744 57.345 -0.153 0.000 1.274 189 W CB -0.549 28.901 29.460 -0.016 0.000 1.138 189 W HN -0.039 nan 8.180 nan 0.000 0.515 190 K N -0.070 120.332 120.400 0.004 0.000 2.044 190 K HA -0.206 4.111 4.320 -0.005 0.000 0.210 190 K C 1.824 178.357 176.600 -0.111 0.000 1.049 190 K CA 2.244 58.495 56.287 -0.059 0.000 0.927 190 K CB -0.462 32.005 32.500 -0.054 0.000 0.713 190 K HN 0.032 nan 8.250 nan 0.000 0.443 191 T N 0.912 115.349 114.554 -0.195 0.000 2.674 191 T HA -0.135 4.212 4.350 -0.005 0.000 0.265 191 T C 1.881 176.427 174.700 -0.257 0.000 1.039 191 T CA 1.766 63.739 62.100 -0.213 0.000 1.150 191 T CB -0.351 68.376 68.868 -0.235 0.000 0.864 191 T HN 0.311 nan 8.240 nan 0.000 0.427 192 V N 0.292 119.935 119.914 -0.452 0.000 2.548 192 V HA -0.060 4.056 4.120 -0.005 0.000 0.249 192 V C 2.337 178.356 176.094 -0.124 0.000 1.055 192 V CA 1.706 63.777 62.300 -0.382 0.000 1.065 192 V CB -1.089 30.319 31.823 -0.692 0.000 0.681 192 V HN 0.323 nan 8.190 nan 0.000 0.462 193 S N 0.134 115.797 115.700 -0.062 0.000 2.383 193 S HA -0.118 4.349 4.470 -0.005 0.000 0.227 193 S C 2.072 176.714 174.600 0.070 0.000 1.026 193 S CA 1.835 60.065 58.200 0.050 0.000 0.981 193 S CB -0.467 62.749 63.200 0.027 0.000 0.818 193 S HN 0.675 nan 8.310 nan 0.000 0.472 194 R N 1.165 121.668 120.500 0.005 0.000 2.066 194 R HA 0.005 4.342 4.340 -0.005 0.000 0.232 194 R C 2.464 178.776 176.300 0.020 0.000 1.131 194 R CA 1.125 57.227 56.100 0.003 0.000 0.955 194 R CB -0.086 30.200 30.300 -0.024 0.000 0.851 194 R HN 0.315 nan 8.270 nan 0.000 0.432 195 R N -0.644 119.864 120.500 0.013 0.000 2.081 195 R HA -0.160 4.177 4.340 -0.005 0.000 0.235 195 R C 2.215 178.565 176.300 0.083 0.000 1.131 195 R CA 1.565 57.679 56.100 0.023 0.000 0.960 195 R CB -0.548 29.749 30.300 -0.005 0.000 0.856 195 R HN 0.200 nan 8.270 nan 0.000 0.436 196 F N 1.633 121.557 119.950 -0.043 0.000 2.126 196 F HA -0.164 4.360 4.527 -0.006 0.000 0.299 196 F C 2.327 178.126 175.800 -0.002 0.000 1.096 196 F CA 1.271 59.262 58.000 -0.014 0.000 1.255 196 F CB -0.393 38.615 39.000 0.013 0.000 0.997 196 F HN 0.005 nan 8.300 nan 0.000 0.479 197 A N -0.224 122.627 122.820 0.052 0.000 1.898 197 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 197 A C 2.106 179.645 177.584 -0.076 0.000 1.181 197 A CA 1.604 53.619 52.037 -0.037 0.000 0.620 197 A CB -0.835 18.175 19.000 0.016 0.000 0.819 197 A HN 0.487 nan 8.150 nan 0.000 0.442 198 E N -0.242 119.931 120.200 -0.045 0.000 2.209 198 E HA -0.111 4.235 4.350 -0.005 0.000 0.196 198 E C 2.057 178.615 176.600 -0.071 0.000 0.993 198 E CA 0.884 57.255 56.400 -0.048 0.000 0.819 198 E CB -0.222 29.460 29.700 -0.029 0.000 0.745 198 E HN 0.634 nan 8.360 nan 0.000 0.477 199 A N 1.180 123.940 122.820 -0.100 0.000 2.067 199 A HA 0.227 4.544 4.320 -0.005 0.000 0.217 199 A C 1.317 178.809 177.584 -0.155 0.000 1.156 199 A CA 0.519 52.484 52.037 -0.120 0.000 0.683 199 A CB -0.048 18.876 19.000 -0.126 0.000 0.808 199 A HN 0.221 nan 8.150 nan 0.000 0.455 200 A N -0.367 122.337 122.820 -0.194 0.000 2.462 200 A HA 0.448 4.765 4.320 -0.005 0.000 0.243 200 A C 0.515 178.031 177.584 -0.112 0.000 1.076 200 A CA 0.280 52.206 52.037 -0.186 0.000 0.773 200 A CB -0.586 18.290 19.000 -0.205 0.000 1.010 200 A HN 1.303 nan 8.150 nan 0.000 0.493 201 c N 0.868 119.414 118.600 -0.090 0.000 3.108 201 c HA 0.906 5.473 4.570 -0.005 0.000 0.321 201 c C 0.254 174.312 174.090 -0.053 0.000 1.357 201 c CA 0.194 56.486 56.329 -0.062 0.000 1.562 201 c CB 1.120 43.602 42.510 -0.048 0.000 2.003 201 c HN 1.191 nan 8.230 nan 0.000 0.460 202 D N -0.302 120.072 120.400 -0.043 0.000 4.089 202 D HA -0.214 4.423 4.640 -0.005 0.000 0.141 202 D C -0.450 175.810 176.300 -0.065 0.000 0.858 202 D CA 1.956 55.934 54.000 -0.036 0.000 1.094 202 D CB -1.111 39.681 40.800 -0.013 0.000 0.550 202 D HN 1.026 nan 8.370 nan 0.000 0.562 203 V N 0.931 120.797 119.914 -0.079 0.000 2.370 203 V HA 0.543 4.660 4.120 -0.005 0.000 0.279 203 V C 0.118 176.053 176.094 -0.265 0.000 1.029 203 V CA -0.676 61.513 62.300 -0.186 0.000 0.870 203 V CB 1.383 33.091 31.823 -0.192 0.000 0.984 203 V HN 0.377 nan 8.190 nan 0.000 0.451 204 V N 4.955 124.690 119.914 -0.299 0.000 2.435 204 V HA 0.450 4.567 4.120 -0.005 0.000 0.290 204 V C -0.445 175.393 176.094 -0.427 0.000 1.030 204 V CA -0.725 61.425 62.300 -0.250 0.000 0.881 204 V CB 1.367 33.117 31.823 -0.122 0.000 0.983 204 V HN 0.917 nan 8.190 nan 0.000 0.445 205 H N 2.066 120.995 119.070 -0.236 0.000 2.472 205 H HA 0.729 5.282 4.556 -0.005 0.000 0.338 205 H C -0.468 174.598 175.328 -0.436 0.000 1.133 205 H CA -0.518 55.228 56.048 -0.504 0.000 1.216 205 H CB 2.003 31.223 29.762 -0.904 0.000 1.497 205 H HN 0.497 nan 8.280 nan 0.000 0.500 206 V N 4.216 123.900 119.914 -0.384 0.000 2.656 206 V HA 0.359 4.476 4.120 -0.005 0.000 0.307 206 V C -0.771 175.135 176.094 -0.313 0.000 1.051 206 V CA -0.848 61.243 62.300 -0.348 0.000 0.893 206 V CB 1.621 33.122 31.823 -0.536 0.000 0.999 206 V HN 0.802 nan 8.190 nan 0.000 0.426 207 M N 6.841 126.350 119.600 -0.153 0.000 2.157 207 M HA 0.573 5.050 4.480 -0.005 0.000 0.354 207 M C -1.464 174.837 176.300 0.003 0.000 1.170 207 M CA -0.280 55.023 55.300 0.005 0.000 1.060 207 M CB 0.901 33.570 32.600 0.115 0.000 1.615 207 M HN 0.603 nan 8.290 nan 0.000 0.460 208 L N 2.830 124.063 121.223 0.017 0.000 2.342 208 L HA 0.479 4.816 4.340 -0.005 0.000 0.271 208 L C -0.582 176.308 176.870 0.034 0.000 1.008 208 L CA -1.011 53.845 54.840 0.026 0.000 0.818 208 L CB 1.913 43.995 42.059 0.037 0.000 1.296 208 L HN 0.529 nan 8.230 nan 0.000 0.427 209 D N 1.010 121.432 120.400 0.038 0.000 2.339 209 D HA 0.204 4.841 4.640 -0.005 0.000 0.241 209 D C 0.855 177.150 176.300 -0.008 0.000 1.183 209 D CA -0.083 53.927 54.000 0.017 0.000 0.859 209 D CB 1.968 42.784 40.800 0.026 0.000 1.067 209 D HN 0.648 nan 8.370 nan 0.000 0.484 210 G N 1.869 110.637 108.800 -0.053 0.000 2.813 210 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.209 210 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.209 210 G C 1.070 175.912 174.900 -0.097 0.000 1.150 210 G CA 0.358 45.387 45.100 -0.119 0.000 0.785 210 G HN 0.482 nan 8.290 nan 0.000 0.535 211 S N -0.354 115.317 115.700 -0.048 0.000 2.605 211 S HA 0.359 4.826 4.470 -0.005 0.000 0.217 211 S C 0.822 175.417 174.600 -0.008 0.000 0.958 211 S CA -0.529 57.657 58.200 -0.024 0.000 0.919 211 S CB 0.517 63.714 63.200 -0.005 0.000 0.780 211 S HN 0.120 nan 8.310 nan 0.000 0.507 212 R N 1.532 122.029 120.500 -0.005 0.000 2.490 212 R HA 0.447 4.784 4.340 -0.005 0.000 0.278 212 R C 0.732 177.036 176.300 0.007 0.000 1.069 212 R CA -0.075 56.029 56.100 0.007 0.000 1.080 212 R CB 0.421 30.732 30.300 0.018 0.000 1.030 212 R HN 0.114 nan 8.270 nan 0.000 0.491 213 S N 1.855 117.561 115.700 0.010 0.000 2.671 213 S HA 0.130 4.597 4.470 -0.005 0.000 0.220 213 S C -0.151 174.458 174.600 0.015 0.000 0.951 213 S CA 0.435 58.641 58.200 0.011 0.000 0.932 213 S CB -0.031 63.174 63.200 0.009 0.000 0.777 213 S HN 0.303 nan 8.310 nan 0.000 0.508 214 K N 0.958 121.368 120.400 0.018 0.000 2.832 214 K HA 0.325 4.642 4.320 -0.005 0.000 0.243 214 K C 0.192 176.816 176.600 0.040 0.000 1.117 214 K CA -0.075 56.226 56.287 0.023 0.000 1.068 214 K CB 0.733 33.230 32.500 -0.005 0.000 1.286 214 K HN 0.096 nan 8.250 nan 0.000 0.553 215 I N 1.132 121.742 120.570 0.068 0.000 2.127 215 I HA -0.211 3.956 4.170 -0.005 0.000 0.241 215 I C 0.951 177.167 176.117 0.166 0.000 1.075 215 I CA 1.594 62.947 61.300 0.089 0.000 1.334 215 I CB -0.044 38.002 38.000 0.075 0.000 1.040 215 I HN 0.339 nan 8.210 nan 0.000 0.405 216 F N 1.837 121.820 119.950 0.055 0.000 2.420 216 F HA 0.396 4.920 4.527 -0.004 0.000 0.342 216 F C -0.492 175.354 175.800 0.077 0.000 1.113 216 F CA -1.041 57.016 58.000 0.095 0.000 1.059 216 F CB 0.784 39.844 39.000 0.100 0.000 1.128 216 F HN -0.153 nan 8.300 nan 0.000 0.475 217 D N 5.843 125.835 120.400 -0.679 0.000 2.440 217 D HA 0.171 4.808 4.640 -0.005 0.000 0.239 217 D C 0.746 176.553 176.300 -0.822 0.000 1.084 217 D CA -0.317 53.356 54.000 -0.543 0.000 0.843 217 D CB 1.555 42.225 40.800 -0.216 0.000 1.097 217 D HN 0.713 nan 8.370 nan 0.000 0.531 218 K N 2.227 122.224 120.400 -0.671 0.000 2.173 218 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 218 K C 0.077 176.550 176.600 -0.212 0.000 1.046 218 K CA 1.179 57.230 56.287 -0.393 0.000 0.929 218 K CB 0.319 32.756 32.500 -0.105 0.000 0.720 218 K HN 0.440 nan 8.250 nan 0.000 0.453 219 D N 0.322 120.627 120.400 -0.159 0.000 2.349 219 D HA -0.013 4.623 4.640 -0.005 0.000 0.214 219 D C 0.603 176.871 176.300 -0.053 0.000 1.063 219 D CA 0.131 54.103 54.000 -0.048 0.000 0.847 219 D CB 0.337 41.155 40.800 0.030 0.000 0.933 219 D HN 0.209 nan 8.370 nan 0.000 0.513 220 S N -0.981 114.646 115.700 -0.121 0.000 2.624 220 S HA 0.136 4.603 4.470 -0.005 0.000 0.263 220 S C 1.541 176.060 174.600 -0.136 0.000 1.287 220 S CA -0.341 57.791 58.200 -0.113 0.000 0.990 220 S CB 1.402 64.555 63.200 -0.078 0.000 0.950 220 S HN -0.056 nan 8.310 nan 0.000 0.561 221 T N 0.827 115.277 114.554 -0.172 0.000 2.746 221 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 221 T C 1.264 175.917 174.700 -0.079 0.000 1.039 221 T CA 1.784 63.788 62.100 -0.161 0.000 1.142 221 T CB -0.667 68.073 68.868 -0.214 0.000 0.866 221 T HN 0.610 nan 8.240 nan 0.000 0.444 222 F N 2.164 122.011 119.950 -0.173 0.000 2.102 222 F HA 0.029 4.554 4.527 -0.005 0.000 0.298 222 F C 2.373 178.184 175.800 0.020 0.000 1.105 222 F CA 1.367 59.314 58.000 -0.088 0.000 1.239 222 F CB -0.854 38.097 39.000 -0.081 0.000 0.991 222 F HN 0.159 nan 8.300 nan 0.000 0.474 223 G N -1.216 107.495 108.800 -0.148 0.000 2.422 223 G HA2 -0.139 3.818 3.960 -0.005 0.000 0.218 223 G HA3 -0.139 3.818 3.960 -0.005 0.000 0.218 223 G C 1.651 176.519 174.900 -0.053 0.000 1.140 223 G CA 0.939 45.927 45.100 -0.185 0.000 0.775 223 G HN 0.458 nan 8.290 nan 0.000 0.545 224 S N -0.791 114.880 115.700 -0.048 0.000 2.444 224 S HA 0.084 4.551 4.470 -0.005 0.000 0.223 224 S C 2.388 177.028 174.600 0.067 0.000 1.054 224 S CA 0.631 58.848 58.200 0.028 0.000 0.947 224 S CB 0.087 63.258 63.200 -0.049 0.000 0.850 224 S HN 0.130 nan 8.310 nan 0.000 0.527 225 V N 1.940 121.840 119.914 -0.023 0.000 2.426 225 V HA -0.010 4.107 4.120 -0.005 0.000 0.242 225 V C 2.259 178.335 176.094 -0.029 0.000 1.036 225 V CA 1.234 63.521 62.300 -0.023 0.000 1.044 225 V CB -0.621 31.174 31.823 -0.048 0.000 0.688 225 V HN 0.368 nan 8.190 nan 0.000 0.462 226 Q N -0.440 119.302 119.800 -0.097 0.000 2.089 226 Q HA -0.081 4.256 4.340 -0.005 0.000 0.195 226 Q C 2.405 178.280 176.000 -0.208 0.000 0.963 226 Q CA 1.419 57.162 55.803 -0.100 0.000 0.834 226 Q CB -0.334 28.411 28.738 0.012 0.000 0.906 226 Q HN 0.469 nan 8.270 nan 0.000 0.452 227 V N 0.890 120.522 119.914 -0.470 0.000 2.392 227 V HA -0.274 3.843 4.120 -0.005 0.000 0.249 227 V C 1.208 177.066 176.094 -0.393 0.000 1.059 227 V CA 2.055 64.036 62.300 -0.532 0.000 1.051 227 V CB -0.326 31.035 31.823 -0.769 0.000 0.658 227 V HN 0.415 nan 8.190 nan 0.000 0.455 228 H N -0.177 118.797 119.070 -0.160 0.000 2.547 228 H HA 0.193 4.747 4.556 -0.004 0.000 0.266 228 H C 1.489 176.768 175.328 -0.082 0.000 0.988 228 H CA 0.821 56.806 56.048 -0.104 0.000 1.147 228 H CB 0.005 29.715 29.762 -0.087 0.000 1.365 228 H HN 0.447 nan 8.280 nan 0.000 0.589 229 N N 0.348 119.043 118.700 -0.009 0.000 2.177 229 N HA 0.081 4.818 4.740 -0.005 0.000 0.218 229 N C -0.554 174.932 175.510 -0.040 0.000 1.182 229 N CA 0.029 53.069 53.050 -0.017 0.000 0.882 229 N CB 1.118 39.598 38.487 -0.011 0.000 1.052 229 N HN 0.249 nan 8.380 nan 0.000 0.519 230 L N 2.396 123.582 121.223 -0.062 0.000 2.500 230 L HA 0.078 4.415 4.340 -0.005 0.000 0.272 230 L C 0.437 177.277 176.870 -0.051 0.000 1.149 230 L CA 0.034 54.838 54.840 -0.061 0.000 0.897 230 L CB 0.368 42.385 42.059 -0.070 0.000 1.178 230 L HN -0.150 nan 8.230 nan 0.000 0.473 231 Q N 5.354 125.126 119.800 -0.047 0.000 2.307 231 Q HA 0.143 4.480 4.340 -0.005 0.000 0.259 231 Q C -1.589 174.389 176.000 -0.037 0.000 0.998 231 Q CA -1.821 53.959 55.803 -0.038 0.000 0.923 231 Q CB 1.052 29.768 28.738 -0.037 0.000 1.196 231 Q HN 0.355 nan 8.270 nan 0.000 0.416 232 P HA -0.195 nan 4.420 nan 0.000 0.217 232 P C 0.418 177.703 177.300 -0.026 0.000 1.148 232 P CA 1.366 64.448 63.100 -0.029 0.000 0.834 232 P CB 0.465 32.151 31.700 -0.024 0.000 0.783 233 E N -1.025 119.161 120.200 -0.025 0.000 2.358 233 E HA -0.066 4.281 4.350 -0.005 0.000 0.195 233 E C 1.591 178.176 176.600 -0.025 0.000 1.010 233 E CA 0.901 57.288 56.400 -0.022 0.000 0.856 233 E CB -0.228 29.460 29.700 -0.020 0.000 0.795 233 E HN 0.337 nan 8.360 nan 0.000 0.504 234 K N -0.547 119.834 120.400 -0.031 0.000 2.306 234 K HA 0.195 4.512 4.320 -0.005 0.000 0.200 234 K C 0.012 176.589 176.600 -0.039 0.000 1.083 234 K CA 0.123 56.389 56.287 -0.035 0.000 0.959 234 K CB 0.965 33.439 32.500 -0.043 0.000 0.994 234 K HN -0.150 nan 8.250 nan 0.000 0.492 235 V N 2.898 122.787 119.914 -0.042 0.000 2.407 235 V HA 0.089 4.206 4.120 -0.005 0.000 0.278 235 V C 0.905 176.975 176.094 -0.040 0.000 1.037 235 V CA -0.227 62.044 62.300 -0.048 0.000 0.900 235 V CB 1.407 33.197 31.823 -0.055 0.000 0.983 235 V HN 0.265 nan 8.190 nan 0.000 0.459 236 Q N 3.189 122.963 119.800 -0.043 0.000 2.200 236 Q HA 0.086 4.423 4.340 -0.005 0.000 0.197 236 Q C 0.059 176.036 176.000 -0.039 0.000 0.953 236 Q CA 0.948 56.730 55.803 -0.035 0.000 0.851 236 Q CB 0.772 29.492 28.738 -0.030 0.000 0.938 236 Q HN 0.766 nan 8.270 nan 0.000 0.488 237 T N 1.134 115.651 114.554 -0.063 0.000 2.952 237 T HA 0.437 4.784 4.350 -0.005 0.000 0.305 237 T C -1.598 173.034 174.700 -0.114 0.000 1.064 237 T CA -0.630 61.423 62.100 -0.078 0.000 1.008 237 T CB 1.886 70.693 68.868 -0.102 0.000 1.078 237 T HN 0.200 nan 8.240 nan 0.000 0.459 238 L N 2.703 123.884 121.223 -0.070 0.000 2.287 238 L HA 0.601 4.938 4.340 -0.005 0.000 0.287 238 L C -0.119 176.619 176.870 -0.219 0.000 1.022 238 L CA -0.279 54.512 54.840 -0.082 0.000 0.814 238 L CB 1.013 43.131 42.059 0.098 0.000 1.217 238 L HN 0.710 nan 8.230 nan 0.000 0.420 239 E N 4.262 124.261 120.200 -0.334 0.000 2.113 239 E HA 0.651 4.997 4.350 -0.005 0.000 0.273 239 E C -1.043 175.352 176.600 -0.341 0.000 0.924 239 E CA -0.743 55.441 56.400 -0.361 0.000 0.764 239 E CB 1.262 30.822 29.700 -0.233 0.000 1.104 239 E HN 0.825 nan 8.360 nan 0.000 0.406 240 A N 4.753 127.398 122.820 -0.291 0.000 2.331 240 A HA 0.362 4.678 4.320 -0.005 0.000 0.283 240 A C -1.228 176.371 177.584 0.025 0.000 1.142 240 A CA -0.527 51.434 52.037 -0.126 0.000 0.812 240 A CB 0.394 19.443 19.000 0.081 0.000 1.074 240 A HN 0.613 nan 8.150 nan 0.000 0.497 241 W N 2.937 124.177 121.300 -0.101 0.000 2.296 241 W HA 0.454 5.111 4.660 -0.005 0.000 0.316 241 W C -0.825 175.606 176.519 -0.146 0.000 1.022 241 W CA -1.141 56.107 57.345 -0.161 0.000 1.324 241 W CB 0.959 30.276 29.460 -0.237 0.000 1.227 241 W HN 0.344 nan 8.180 nan 0.000 0.409 242 V N 6.495 126.453 119.914 0.074 0.000 2.389 242 V HA 0.150 4.267 4.120 -0.005 0.000 0.264 242 V C 0.445 176.519 176.094 -0.033 0.000 1.049 242 V CA -0.538 61.763 62.300 0.002 0.000 0.932 242 V CB 0.337 32.142 31.823 -0.029 0.000 1.011 242 V HN 0.108 nan 8.190 nan 0.000 0.475 243 I N 4.866 125.422 120.570 -0.022 0.000 2.352 243 I HA 0.299 4.466 4.170 -0.005 0.000 0.290 243 I C 0.493 176.610 176.117 0.000 0.000 1.036 243 I CA -0.423 60.873 61.300 -0.006 0.000 1.336 243 I CB 0.155 38.160 38.000 0.008 0.000 1.407 243 I HN 0.566 nan 8.210 nan 0.000 0.497 244 H N 3.642 122.644 119.070 -0.112 0.000 2.707 244 H HA 0.392 4.945 4.556 -0.005 0.000 0.359 244 H C 1.097 176.418 175.328 -0.011 0.000 1.113 244 H CA 0.565 56.576 56.048 -0.061 0.000 1.422 244 H CB 0.890 30.620 29.762 -0.053 0.000 1.443 244 H HN 0.758 nan 8.280 nan 0.000 0.591 245 G N 1.282 110.133 108.800 0.086 0.000 3.056 245 G HA2 0.355 4.312 3.960 -0.005 0.000 0.175 245 G HA3 0.355 4.312 3.960 -0.005 0.000 0.175 245 G C 0.436 175.384 174.900 0.081 0.000 1.894 245 G CA 0.263 45.400 45.100 0.062 0.000 0.910 245 G HN 0.768 nan 8.290 nan 0.000 0.462 246 G N -2.948 105.892 108.800 0.067 0.000 2.568 246 G HA2 0.480 4.437 3.960 -0.005 0.000 0.313 246 G HA3 0.480 4.437 3.960 -0.005 0.000 0.313 246 G C 0.201 175.140 174.900 0.064 0.000 1.227 246 G CA -0.576 44.559 45.100 0.060 0.000 0.979 246 G HN 0.341 nan 8.290 nan 0.000 0.486 247 R N -0.276 120.254 120.500 0.052 0.000 3.875 247 R HA -0.173 4.164 4.340 -0.005 0.000 0.321 247 R C 0.701 177.031 176.300 0.051 0.000 1.196 247 R CA 1.329 57.456 56.100 0.044 0.000 0.868 247 R CB -2.075 28.247 30.300 0.037 0.000 1.333 247 R HN 1.065 nan 8.270 nan 0.000 0.522 248 E N -1.989 118.250 120.200 0.064 0.000 3.274 248 E HA -0.291 4.056 4.350 -0.005 0.000 0.236 248 E C 0.388 177.035 176.600 0.078 0.000 1.402 248 E CA 0.979 57.414 56.400 0.058 0.000 2.003 248 E CB -1.071 28.644 29.700 0.026 0.000 2.069 248 E HN 0.230 nan 8.360 nan 0.000 0.527 249 D N -0.418 120.005 120.400 0.039 0.000 3.630 249 D HA -0.262 4.374 4.640 -0.005 0.000 0.154 249 D C -0.080 176.288 176.300 0.114 0.000 0.923 249 D CA 2.334 56.356 54.000 0.037 0.000 0.967 249 D CB -0.919 39.904 40.800 0.038 0.000 0.459 249 D HN 0.805 nan 8.370 nan 0.000 0.425 250 S N -3.093 112.692 115.700 0.141 0.000 4.122 250 S HA -0.033 4.434 4.470 -0.005 0.000 0.650 250 S C -0.508 174.238 174.600 0.243 0.000 1.049 250 S CA 0.053 58.393 58.200 0.232 0.000 1.216 250 S CB -0.269 63.198 63.200 0.445 0.000 0.338 250 S HN 0.612 nan 8.310 nan 0.000 1.492 251 R N 1.339 121.992 120.500 0.254 0.000 2.546 251 R HA 0.510 4.847 4.340 -0.005 0.000 0.266 251 R C -0.211 176.283 176.300 0.323 0.000 1.086 251 R CA -0.650 55.575 56.100 0.209 0.000 1.160 251 R CB 0.316 30.682 30.300 0.110 0.000 1.138 251 R HN 0.643 nan 8.270 nan 0.000 0.567 252 D N 1.266 121.800 120.400 0.223 0.000 2.383 252 D HA 0.019 4.656 4.640 -0.005 0.000 0.245 252 D C 0.405 176.773 176.300 0.114 0.000 1.263 252 D CA 0.217 54.336 54.000 0.198 0.000 0.936 252 D CB 0.268 41.156 40.800 0.146 0.000 1.053 252 D HN 0.420 nan 8.370 nan 0.000 0.507 253 L N 2.636 123.901 121.223 0.070 0.000 2.552 253 L HA -0.036 4.301 4.340 -0.005 0.000 0.227 253 L C 2.021 178.903 176.870 0.020 0.000 1.146 253 L CA -0.012 54.815 54.840 -0.022 0.000 0.858 253 L CB -0.062 41.873 42.059 -0.207 0.000 0.969 253 L HN 0.505 nan 8.230 nan 0.000 0.451 254 c N -0.084 118.547 118.600 0.052 0.000 2.466 254 c HA -0.068 4.499 4.570 -0.005 0.000 0.283 254 c C 2.320 176.466 174.090 0.094 0.000 1.472 254 c CA 0.331 56.711 56.329 0.085 0.000 1.765 254 c CB -0.735 41.822 42.510 0.080 0.000 1.724 254 c HN 0.538 nan 8.230 nan 0.000 0.560 255 Q N 0.241 120.083 119.800 0.071 0.000 2.282 255 Q HA 0.115 4.452 4.340 -0.005 0.000 0.206 255 Q C 0.441 176.470 176.000 0.047 0.000 0.878 255 Q CA 0.146 55.985 55.803 0.061 0.000 0.944 255 Q CB -0.300 28.472 28.738 0.056 0.000 1.100 255 Q HN 0.695 nan 8.270 nan 0.000 0.509 256 D N 2.688 123.115 120.400 0.045 0.000 2.525 256 D HA -0.059 4.578 4.640 -0.005 0.000 0.235 256 D C -1.408 174.916 176.300 0.040 0.000 1.137 256 D CA -1.126 52.897 54.000 0.038 0.000 0.868 256 D CB 1.590 42.411 40.800 0.034 0.000 1.180 256 D HN -0.034 nan 8.370 nan 0.000 0.465 257 P HA -0.158 nan 4.420 nan 0.000 0.219 257 P C 1.262 178.589 177.300 0.044 0.000 1.146 257 P CA 1.396 64.515 63.100 0.032 0.000 0.808 257 P CB -0.163 31.556 31.700 0.030 0.000 0.779 258 T N -3.580 111.020 114.554 0.077 0.000 3.023 258 T HA -0.009 4.337 4.350 -0.005 0.000 0.266 258 T C 1.805 176.574 174.700 0.115 0.000 1.093 258 T CA 0.424 62.615 62.100 0.152 0.000 1.129 258 T CB -0.724 68.267 68.868 0.205 0.000 0.899 258 T HN -0.104 nan 8.240 nan 0.000 0.491 259 I N 1.046 121.646 120.570 0.050 0.000 2.500 259 I HA 0.052 4.219 4.170 -0.005 0.000 0.252 259 I C 2.443 178.464 176.117 -0.159 0.000 1.142 259 I CA 0.905 62.194 61.300 -0.018 0.000 1.451 259 I CB -0.745 37.311 38.000 0.093 0.000 1.093 259 I HN 0.221 nan 8.210 nan 0.000 0.430 260 K N 0.737 121.087 120.400 -0.084 0.000 2.148 260 K HA -0.162 4.155 4.320 -0.005 0.000 0.204 260 K C 1.889 178.384 176.600 -0.175 0.000 1.050 260 K CA 0.801 57.020 56.287 -0.112 0.000 0.942 260 K CB -0.118 32.359 32.500 -0.038 0.000 0.724 260 K HN 0.432 nan 8.250 nan 0.000 0.446 261 E N 0.879 120.999 120.200 -0.133 0.000 2.072 261 E HA -0.172 4.175 4.350 -0.005 0.000 0.191 261 E C 2.034 178.427 176.600 -0.345 0.000 0.985 261 E CA 0.627 56.954 56.400 -0.122 0.000 0.801 261 E CB 0.021 29.752 29.700 0.052 0.000 0.750 261 E HN 0.065 nan 8.360 nan 0.000 0.452 262 L N 1.858 122.689 121.223 -0.653 0.000 2.017 262 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 262 L C 2.302 178.598 176.870 -0.957 0.000 1.073 262 L CA 2.332 56.498 54.840 -1.123 0.000 0.745 262 L CB -0.658 40.612 42.059 -1.316 0.000 0.894 262 L HN 0.208 nan 8.230 nan 0.000 0.432 263 E N -1.133 118.431 120.200 -1.059 0.000 2.070 263 E HA -0.284 4.063 4.350 -0.005 0.000 0.197 263 E C 2.247 178.569 176.600 -0.463 0.000 1.004 263 E CA 1.568 57.369 56.400 -0.999 0.000 0.805 263 E CB -0.282 29.061 29.700 -0.595 0.000 0.744 263 E HN 0.585 nan 8.360 nan 0.000 0.451 264 S N -0.329 115.171 115.700 -0.333 0.000 2.383 264 S HA -0.107 4.360 4.470 -0.005 0.000 0.227 264 S C 1.954 176.442 174.600 -0.187 0.000 1.026 264 S CA 1.016 59.100 58.200 -0.194 0.000 0.981 264 S CB -0.267 62.855 63.200 -0.129 0.000 0.818 264 S HN 0.330 nan 8.310 nan 0.000 0.472 265 I N 1.994 122.414 120.570 -0.250 0.000 2.099 265 I HA -0.206 3.961 4.170 -0.005 0.000 0.239 265 I C 2.355 178.342 176.117 -0.215 0.000 1.066 265 I CA 1.862 63.031 61.300 -0.219 0.000 1.324 265 I CB -0.494 37.335 38.000 -0.286 0.000 1.037 265 I HN 0.465 nan 8.210 nan 0.000 0.401 266 I N -0.865 119.546 120.570 -0.264 0.000 2.546 266 I HA -0.170 3.997 4.170 -0.005 0.000 0.255 266 I C 2.632 178.690 176.117 -0.099 0.000 1.163 266 I CA 1.560 62.755 61.300 -0.174 0.000 1.457 266 I CB -0.494 37.429 38.000 -0.128 0.000 1.092 266 I HN 0.208 nan 8.210 nan 0.000 0.434 267 S N 1.396 117.036 115.700 -0.100 0.000 2.383 267 S HA -0.127 4.340 4.470 -0.005 0.000 0.227 267 S C 1.979 176.551 174.600 -0.047 0.000 1.026 267 S CA 0.951 59.120 58.200 -0.051 0.000 0.981 267 S CB -0.584 62.590 63.200 -0.044 0.000 0.818 267 S HN 0.550 nan 8.310 nan 0.000 0.472 268 K N 0.955 121.318 120.400 -0.061 0.000 2.211 268 K HA 0.097 4.413 4.320 -0.005 0.000 0.203 268 K C 2.014 178.592 176.600 -0.036 0.000 1.050 268 K CA 0.798 57.059 56.287 -0.043 0.000 0.945 268 K CB -0.106 32.370 32.500 -0.040 0.000 0.732 268 K HN 0.367 nan 8.250 nan 0.000 0.451 269 R N 0.926 121.397 120.500 -0.049 0.000 2.325 269 R HA 0.054 4.391 4.340 -0.005 0.000 0.214 269 R C 0.053 176.333 176.300 -0.034 0.000 0.961 269 R CA -0.007 56.068 56.100 -0.042 0.000 1.086 269 R CB -0.223 30.039 30.300 -0.063 0.000 1.037 269 R HN 0.225 nan 8.270 nan 0.000 0.493 270 N N 0.760 119.442 118.700 -0.029 0.000 2.754 270 N HA -0.180 4.557 4.740 -0.005 0.000 0.248 270 N C -1.005 174.494 175.510 -0.019 0.000 1.093 270 N CA 0.827 53.865 53.050 -0.021 0.000 0.699 270 N CB -0.799 37.678 38.487 -0.017 0.000 1.016 270 N HN 0.257 nan 8.380 nan 0.000 0.552 271 I N 0.972 121.531 120.570 -0.018 0.000 2.646 271 I HA 0.193 4.360 4.170 -0.005 0.000 0.299 271 I C 0.620 176.744 176.117 0.013 0.000 1.036 271 I CA -0.666 60.627 61.300 -0.011 0.000 1.074 271 I CB 1.954 39.942 38.000 -0.021 0.000 1.258 271 I HN -0.061 nan 8.210 nan 0.000 0.430 272 Q N 3.513 123.322 119.800 0.014 0.000 2.332 272 Q HA 0.259 4.596 4.340 -0.005 0.000 0.263 272 Q C -1.226 174.824 176.000 0.084 0.000 0.979 272 Q CA 0.012 55.836 55.803 0.034 0.000 0.885 272 Q CB 1.211 29.950 28.738 0.001 0.000 1.218 272 Q HN 0.357 nan 8.270 nan 0.000 0.405 273 F N 1.610 121.528 119.950 -0.054 0.000 2.436 273 F HA 0.441 4.965 4.527 -0.005 0.000 0.340 273 F C -0.398 175.380 175.800 -0.036 0.000 1.113 273 F CA -0.373 57.592 58.000 -0.058 0.000 1.022 273 F CB 1.556 40.514 39.000 -0.070 0.000 1.128 273 F HN 0.381 nan 8.300 nan 0.000 0.466 274 S N 5.505 120.687 115.700 -0.864 0.000 2.548 274 S HA 0.766 5.233 4.470 -0.005 0.000 0.286 274 S C -1.509 172.534 174.600 -0.927 0.000 1.098 274 S CA -0.484 57.327 58.200 -0.649 0.000 0.930 274 S CB 1.248 64.274 63.200 -0.290 0.000 1.070 274 S HN 0.938 nan 8.310 nan 0.000 0.480 275 c N 4.375 122.686 118.600 -0.481 0.000 2.698 275 c HA 0.836 5.403 4.570 -0.005 0.000 0.309 275 c C -1.823 172.234 174.090 -0.056 0.000 1.186 275 c CA -0.545 55.624 56.329 -0.266 0.000 1.474 275 c CB 1.222 43.662 42.510 -0.118 0.000 2.020 275 c HN 0.911 nan 8.230 nan 0.000 0.474 276 K N 4.153 124.573 120.400 0.032 0.000 2.468 276 K HA 0.398 4.715 4.320 -0.005 0.000 0.252 276 K C -1.136 175.430 176.600 -0.056 0.000 0.932 276 K CA -0.445 55.847 56.287 0.009 0.000 0.794 276 K CB 1.827 34.340 32.500 0.022 0.000 1.241 276 K HN 0.730 nan 8.250 nan 0.000 0.428 277 N N 2.849 121.474 118.700 -0.125 0.000 2.472 277 N HA 0.304 5.041 4.740 -0.005 0.000 0.277 277 N C -0.330 174.903 175.510 -0.462 0.000 1.081 277 N CA -0.071 52.803 53.050 -0.294 0.000 0.973 277 N CB 1.225 39.411 38.487 -0.502 0.000 1.105 277 N HN 0.398 nan 8.380 nan 0.000 0.470 278 I N 3.371 123.680 120.570 -0.435 0.000 2.371 278 I HA 0.130 4.297 4.170 -0.005 0.000 0.282 278 I C 0.232 176.111 176.117 -0.396 0.000 1.031 278 I CA -0.527 60.500 61.300 -0.454 0.000 1.180 278 I CB 0.557 38.206 38.000 -0.585 0.000 1.336 278 I HN 0.501 nan 8.210 nan 0.000 0.467 279 Y N 4.595 124.698 120.300 -0.329 0.000 2.314 279 Y HA 0.105 4.652 4.550 -0.005 0.000 0.294 279 Y C 0.903 176.715 175.900 -0.146 0.000 1.119 279 Y CA 0.639 58.479 58.100 -0.433 0.000 1.179 279 Y CB 0.175 38.384 38.460 -0.419 0.000 1.025 279 Y HN 0.349 nan 8.280 nan 0.000 0.541 280 R N 0.265 120.805 120.500 0.066 0.000 2.363 280 R HA 0.227 4.564 4.340 -0.005 0.000 0.297 280 R C -2.452 173.912 176.300 0.107 0.000 1.208 280 R CA -1.602 54.545 56.100 0.078 0.000 1.121 280 R CB 0.828 31.169 30.300 0.070 0.000 1.124 280 R HN 0.030 nan 8.270 nan 0.000 0.561 281 P HA -0.260 nan 4.420 nan 0.000 0.215 281 P C 0.787 178.195 177.300 0.180 0.000 1.157 281 P CA 1.437 64.641 63.100 0.174 0.000 0.874 281 P CB 0.219 31.991 31.700 0.120 0.000 0.790 282 D N 0.171 120.636 120.400 0.108 0.000 2.104 282 D HA -0.225 4.412 4.640 -0.005 0.000 0.194 282 D C 1.828 178.166 176.300 0.063 0.000 0.994 282 D CA 1.572 55.614 54.000 0.071 0.000 0.830 282 D CB -0.862 39.968 40.800 0.049 0.000 0.959 282 D HN 0.211 nan 8.370 nan 0.000 0.452 283 K N -0.694 119.754 120.400 0.080 0.000 2.103 283 K HA -0.096 4.221 4.320 -0.005 0.000 0.204 283 K C 2.163 178.821 176.600 0.096 0.000 1.052 283 K CA 0.423 56.751 56.287 0.068 0.000 0.945 283 K CB -0.304 32.233 32.500 0.063 0.000 0.722 283 K HN 0.068 nan 8.250 nan 0.000 0.443 284 F N 1.817 121.759 119.950 -0.014 0.000 2.069 284 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 284 F C 1.582 177.387 175.800 0.009 0.000 1.113 284 F CA 1.457 59.441 58.000 -0.027 0.000 1.214 284 F CB -0.472 38.491 39.000 -0.063 0.000 0.978 284 F HN -0.045 nan 8.300 nan 0.000 0.474 285 L N -0.162 120.941 121.223 -0.201 0.000 2.079 285 L HA -0.241 4.096 4.340 -0.005 0.000 0.210 285 L C 2.492 179.257 176.870 -0.175 0.000 1.081 285 L CA 1.745 56.435 54.840 -0.249 0.000 0.752 285 L CB -0.710 41.305 42.059 -0.074 0.000 0.896 285 L HN 0.267 nan 8.230 nan 0.000 0.433 286 Q N -0.988 118.757 119.800 -0.092 0.000 2.230 286 Q HA -0.124 4.212 4.340 -0.005 0.000 0.202 286 Q C 2.262 178.215 176.000 -0.078 0.000 0.963 286 Q CA 1.347 57.108 55.803 -0.069 0.000 0.866 286 Q CB -0.197 28.522 28.738 -0.032 0.000 0.931 286 Q HN 0.465 nan 8.270 nan 0.000 0.452 287 c N -1.448 117.103 118.600 -0.082 0.000 2.457 287 c HA 0.002 4.569 4.570 -0.005 0.000 0.278 287 c C 2.433 176.454 174.090 -0.115 0.000 1.309 287 c CA 0.545 56.834 56.329 -0.067 0.000 1.735 287 c CB -0.742 41.762 42.510 -0.011 0.000 1.992 287 c HN 0.340 nan 8.230 nan 0.000 0.493 288 V N 0.969 120.750 119.914 -0.222 0.000 2.343 288 V HA -0.233 3.884 4.120 -0.005 0.000 0.247 288 V C 2.444 178.424 176.094 -0.189 0.000 1.051 288 V CA 1.952 64.105 62.300 -0.245 0.000 1.036 288 V CB -0.652 30.930 31.823 -0.401 0.000 0.654 288 V HN 0.534 nan 8.190 nan 0.000 0.451 289 K N 0.080 120.379 120.400 -0.168 0.000 2.057 289 K HA -0.129 4.188 4.320 -0.005 0.000 0.207 289 K C 0.842 177.387 176.600 -0.092 0.000 1.049 289 K CA 1.434 57.646 56.287 -0.126 0.000 0.931 289 K CB 0.036 32.475 32.500 -0.102 0.000 0.714 289 K HN 0.445 nan 8.250 nan 0.000 0.440 290 N N 0.136 118.790 118.700 -0.077 0.000 2.607 290 N HA 0.237 4.974 4.740 -0.005 0.000 0.271 290 N C -2.942 172.541 175.510 -0.045 0.000 1.142 290 N CA -1.950 51.068 53.050 -0.055 0.000 0.810 290 N CB 1.545 40.007 38.487 -0.043 0.000 1.306 290 N HN -0.134 nan 8.380 nan 0.000 0.536 291 P HA 0.476 nan 4.420 nan 0.000 0.281 291 P C -0.195 177.096 177.300 -0.015 0.000 1.281 291 P CA 0.015 63.098 63.100 -0.029 0.000 0.811 291 P CB 1.602 33.285 31.700 -0.028 0.000 1.154 292 E N -1.749 118.447 120.200 -0.006 0.000 3.696 292 E HA -0.249 4.098 4.350 -0.005 0.000 0.237 292 E C 1.023 177.622 176.600 -0.001 0.000 1.177 292 E CA 1.578 57.977 56.400 -0.001 0.000 2.065 292 E CB -1.993 27.706 29.700 -0.001 0.000 1.764 292 E HN 0.651 nan 8.360 nan 0.000 0.383 293 D N 0.554 120.952 120.400 -0.004 0.000 2.087 293 D HA -0.087 4.550 4.640 -0.005 0.000 0.218 293 D C 1.169 177.466 176.300 -0.005 0.000 0.982 293 D CA 2.031 56.029 54.000 -0.004 0.000 0.900 293 D CB -0.182 40.615 40.800 -0.006 0.000 1.072 293 D HN 0.272 nan 8.370 nan 0.000 0.459 294 S N -0.879 114.816 115.700 -0.007 0.000 4.103 294 S HA -0.283 4.184 4.470 -0.005 0.000 0.538 294 S C 1.149 175.745 174.600 -0.006 0.000 1.351 294 S CA 2.570 60.766 58.200 -0.008 0.000 3.695 294 S CB -1.260 61.934 63.200 -0.010 0.000 1.942 294 S HN 0.636 nan 8.310 nan 0.000 0.539 295 S N -0.461 115.237 115.700 -0.004 0.000 2.843 295 S HA 0.495 4.962 4.470 -0.005 0.000 0.249 295 S C 0.191 174.791 174.600 -0.000 0.000 1.047 295 S CA -0.312 57.886 58.200 -0.004 0.000 1.042 295 S CB -0.384 62.813 63.200 -0.005 0.000 0.936 295 S HN 0.637 nan 8.310 nan 0.000 0.531 296 c N 0.000 118.602 118.600 0.003 0.000 2.653 296 c HA 0.000 4.567 4.570 -0.005 0.000 0.325 296 c CA 0.000 56.335 56.329 0.011 0.000 1.963 296 c CB 0.000 42.517 42.510 0.012 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568