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 3i9m_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 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 0.000 176.255 176.300 -0.074 0.000 0.893 45 R CA 0.000 55.972 56.100 -0.213 0.000 0.921 45 R CB 0.000 30.032 30.300 -0.447 0.000 0.687 46 W N 1.435 122.732 121.300 -0.005 0.000 3.127 46 W HA 0.535 5.185 4.660 -0.016 0.000 0.344 46 W C -0.234 176.279 176.519 -0.010 0.000 1.151 46 W CA -0.569 56.773 57.345 -0.004 0.000 1.765 46 W CB 0.437 29.895 29.460 -0.004 0.000 1.085 46 W HN 0.054 nan 8.180 nan 0.000 0.596 47 R N 1.802 122.099 120.500 -0.337 0.000 2.664 47 R HA 0.429 4.760 4.340 -0.015 0.000 0.286 47 R C -0.388 175.812 176.300 -0.167 0.000 0.967 47 R CA -0.667 55.306 56.100 -0.210 0.000 0.933 47 R CB 1.941 32.033 30.300 -0.347 0.000 1.146 47 R HN 0.083 nan 8.270 nan 0.000 0.468 48 Q N -0.107 119.629 119.800 -0.107 0.000 2.345 48 Q HA 0.262 4.593 4.340 -0.015 0.000 0.268 48 Q C 0.291 176.161 176.000 -0.216 0.000 1.054 48 Q CA -0.565 55.167 55.803 -0.118 0.000 0.835 48 Q CB 2.362 31.082 28.738 -0.030 0.000 1.339 48 Q HN 0.579 nan 8.270 nan 0.000 0.447 49 T N -0.004 114.325 114.554 -0.374 0.000 2.857 49 T HA -0.039 4.302 4.350 -0.015 0.000 0.266 49 T C -0.081 174.119 174.700 -0.833 0.000 1.048 49 T CA 1.153 62.791 62.100 -0.770 0.000 1.139 49 T CB 0.043 68.164 68.868 -1.244 0.000 0.874 49 T HN 0.444 nan 8.240 nan 0.000 0.455 50 W N -0.385 120.906 121.300 -0.015 0.000 2.850 50 W HA 0.562 5.209 4.660 -0.021 0.000 0.349 50 W C 1.164 177.682 176.519 -0.001 0.000 1.133 50 W CA -1.000 56.339 57.345 -0.011 0.000 1.117 50 W CB 1.229 30.676 29.460 -0.021 0.000 1.442 50 W HN -0.320 nan 8.180 nan 0.000 0.575 51 S N 0.006 115.883 115.700 0.296 0.000 2.486 51 S HA 0.154 4.615 4.470 -0.015 0.000 0.220 51 S C 0.655 175.333 174.600 0.130 0.000 1.011 51 S CA 0.278 58.575 58.200 0.161 0.000 0.921 51 S CB -0.088 63.190 63.200 0.130 0.000 0.785 51 S HN 0.543 nan 8.310 nan 0.000 0.517 52 G N 1.891 110.773 108.800 0.136 0.000 2.511 52 G HA2 0.532 4.483 3.960 -0.015 0.000 0.316 52 G HA3 0.532 4.483 3.960 -0.015 0.000 0.316 52 G C -3.080 171.863 174.900 0.071 0.000 1.210 52 G CA -1.689 43.457 45.100 0.077 0.000 0.969 52 G HN 0.033 nan 8.290 nan 0.000 0.492 53 P HA 0.168 nan 4.420 nan 0.000 0.267 53 P C 0.705 178.025 177.300 0.033 0.000 1.200 53 P CA 0.143 63.270 63.100 0.045 0.000 0.772 53 P CB 0.709 32.430 31.700 0.034 0.000 0.855 54 G N 1.231 110.067 108.800 0.060 0.000 2.588 54 G HA2 0.237 4.188 3.960 -0.015 0.000 0.278 54 G HA3 0.237 4.188 3.960 -0.015 0.000 0.278 54 G C -0.513 174.397 174.900 0.017 0.000 1.307 54 G CA -0.364 44.768 45.100 0.053 0.000 1.016 54 G HN 0.393 nan 8.290 nan 0.000 0.503 55 T N 1.122 115.657 114.554 -0.030 0.000 2.908 55 T HA 0.225 4.567 4.350 -0.015 0.000 0.301 55 T C 0.800 175.594 174.700 0.156 0.000 1.019 55 T CA 0.311 62.354 62.100 -0.095 0.000 1.152 55 T CB 0.255 68.901 68.868 -0.371 0.000 0.966 55 T HN 0.472 nan 8.240 nan 0.000 0.540 56 T N 4.756 119.398 114.554 0.146 0.000 2.933 56 T HA 0.047 4.388 4.350 -0.015 0.000 0.306 56 T C 0.856 175.773 174.700 0.360 0.000 1.045 56 T CA -0.144 62.105 62.100 0.248 0.000 1.143 56 T CB 0.072 69.113 68.868 0.287 0.000 1.003 56 T HN 0.600 nan 8.240 nan 0.000 0.540 57 K N 2.957 123.498 120.400 0.235 0.000 2.485 57 K HA 0.102 4.413 4.320 -0.015 0.000 0.277 57 K C 0.210 176.896 176.600 0.143 0.000 0.990 57 K CA -0.305 56.062 56.287 0.134 0.000 0.994 57 K CB 0.345 32.856 32.500 0.018 0.000 0.906 57 K HN 0.620 nan 8.250 nan 0.000 0.488 58 R N 0.619 121.170 120.500 0.084 0.000 3.651 58 R HA -0.228 4.103 4.340 -0.015 0.000 0.292 58 R C 0.516 176.864 176.300 0.079 0.000 1.161 58 R CA 0.634 56.759 56.100 0.043 0.000 0.787 58 R CB -2.240 28.042 30.300 -0.030 0.000 1.249 58 R HN 0.786 nan 8.270 nan 0.000 0.476 59 F N 1.759 121.773 119.950 0.106 0.000 2.065 59 F HA -0.136 4.383 4.527 -0.013 0.000 0.298 59 F C -0.676 174.940 175.800 -0.306 0.000 1.112 59 F CA 1.971 59.962 58.000 -0.015 0.000 1.212 59 F CB -0.692 38.373 39.000 0.109 0.000 0.975 59 F HN 0.022 nan 8.300 nan 0.000 0.476 60 P HA -0.179 nan 4.420 nan 0.000 0.215 60 P C 1.275 177.971 177.300 -1.006 0.000 1.157 60 P CA 2.254 64.600 63.100 -1.256 0.000 0.868 60 P CB -0.050 31.274 31.700 -0.626 0.000 0.788 61 E N -1.177 118.713 120.200 -0.517 0.000 2.077 61 E HA -0.124 4.217 4.350 -0.015 0.000 0.193 61 E C 2.018 178.413 176.600 -0.340 0.000 0.989 61 E CA 1.612 57.795 56.400 -0.363 0.000 0.800 61 E CB -1.292 28.287 29.700 -0.203 0.000 0.746 61 E HN 0.211 nan 8.360 nan 0.000 0.452 62 T N 0.233 114.586 114.554 -0.335 0.000 2.674 62 T HA -0.130 4.211 4.350 -0.015 0.000 0.265 62 T C 2.026 176.521 174.700 -0.342 0.000 1.039 62 T CA 1.313 63.253 62.100 -0.267 0.000 1.150 62 T CB -0.347 68.410 68.868 -0.185 0.000 0.864 62 T HN -0.032 nan 8.240 nan 0.000 0.427 63 V N 1.388 120.940 119.914 -0.604 0.000 2.295 63 V HA -0.113 3.998 4.120 -0.015 0.000 0.246 63 V C 2.423 178.338 176.094 -0.298 0.000 1.049 63 V CA 1.305 63.288 62.300 -0.528 0.000 1.024 63 V CB -0.678 30.645 31.823 -0.833 0.000 0.648 63 V HN 0.293 nan 8.190 nan 0.000 0.447 64 L N 0.726 121.706 121.223 -0.405 0.000 2.012 64 L HA -0.128 4.203 4.340 -0.015 0.000 0.210 64 L C 2.492 179.298 176.870 -0.107 0.000 1.073 64 L CA 2.415 57.120 54.840 -0.225 0.000 0.748 64 L CB -0.959 40.919 42.059 -0.302 0.000 0.891 64 L HN 0.248 nan 8.230 nan 0.000 0.431 65 A N -0.773 121.974 122.820 -0.122 0.000 1.933 65 A HA -0.234 4.077 4.320 -0.015 0.000 0.218 65 A C 2.436 180.047 177.584 0.045 0.000 1.175 65 A CA 1.816 53.828 52.037 -0.040 0.000 0.628 65 A CB -0.556 18.412 19.000 -0.053 0.000 0.814 65 A HN 0.479 nan 8.150 nan 0.000 0.444 66 R N -1.341 119.193 120.500 0.057 0.000 2.081 66 R HA -0.155 4.176 4.340 -0.015 0.000 0.235 66 R C 2.382 178.867 176.300 0.308 0.000 1.131 66 R CA 1.443 57.689 56.100 0.243 0.000 0.960 66 R CB -0.813 29.575 30.300 0.147 0.000 0.856 66 R HN 0.676 nan 8.270 nan 0.000 0.436 67 c N 0.223 118.916 118.600 0.156 0.000 2.429 67 c HA -0.053 4.509 4.570 -0.015 0.000 0.277 67 c C 2.603 176.772 174.090 0.132 0.000 1.262 67 c CA 0.616 57.027 56.329 0.137 0.000 1.733 67 c CB -0.705 41.856 42.510 0.085 0.000 2.010 67 c HN 0.279 nan 8.230 nan 0.000 0.483 68 V N 1.177 121.144 119.914 0.089 0.000 2.295 68 V HA -0.214 3.897 4.120 -0.015 0.000 0.246 68 V C 2.632 178.772 176.094 0.076 0.000 1.049 68 V CA 2.392 64.730 62.300 0.064 0.000 1.024 68 V CB -0.819 31.022 31.823 0.030 0.000 0.648 68 V HN 0.607 nan 8.190 nan 0.000 0.447 69 K N -0.980 119.486 120.400 0.110 0.000 2.057 69 K HA -0.242 4.069 4.320 -0.015 0.000 0.207 69 K C 2.241 178.867 176.600 0.044 0.000 1.049 69 K CA 1.863 58.211 56.287 0.101 0.000 0.931 69 K CB -0.335 32.271 32.500 0.177 0.000 0.714 69 K HN 0.508 nan 8.250 nan 0.000 0.440 70 Y N 1.723 121.971 120.300 -0.087 0.000 2.128 70 Y HA -0.282 4.260 4.550 -0.014 0.000 0.284 70 Y C 2.516 178.393 175.900 -0.038 0.000 1.154 70 Y CA 2.615 60.569 58.100 -0.244 0.000 1.149 70 Y CB -0.565 37.685 38.460 -0.349 0.000 0.976 70 Y HN 0.307 nan 8.280 nan 0.000 0.505 71 T N -2.617 112.015 114.554 0.130 0.000 2.867 71 T HA -0.141 4.200 4.350 -0.015 0.000 0.268 71 T C 1.575 176.266 174.700 -0.016 0.000 1.057 71 T CA 1.471 63.616 62.100 0.075 0.000 1.136 71 T CB -0.413 68.500 68.868 0.076 0.000 0.874 71 T HN 0.481 nan 8.240 nan 0.000 0.466 72 E N 1.058 121.238 120.200 -0.033 0.000 2.051 72 E HA -0.022 4.319 4.350 -0.015 0.000 0.192 72 E C 2.169 178.693 176.600 -0.128 0.000 0.991 72 E CA 1.423 57.788 56.400 -0.058 0.000 0.799 72 E CB -0.338 29.339 29.700 -0.038 0.000 0.748 72 E HN 0.554 nan 8.360 nan 0.000 0.449 73 I N -0.002 120.439 120.570 -0.215 0.000 2.315 73 I HA -0.196 3.965 4.170 -0.015 0.000 0.248 73 I C 0.516 176.292 176.117 -0.569 0.000 1.117 73 I CA 1.057 62.113 61.300 -0.406 0.000 1.404 73 I CB -0.156 37.531 38.000 -0.521 0.000 1.071 73 I HN 0.071 nan 8.210 nan 0.000 0.419 74 H N 0.249 119.114 119.070 -0.341 0.000 2.632 74 H HA 0.206 4.753 4.556 -0.015 0.000 0.258 74 H C -1.920 173.339 175.328 -0.116 0.000 1.278 74 H CA -1.632 54.247 56.048 -0.281 0.000 1.352 74 H CB 0.538 29.977 29.762 -0.538 0.000 1.418 74 H HN -0.065 nan 8.280 nan 0.000 0.513 75 P HA -0.218 nan 4.420 nan 0.000 0.221 75 P C 1.512 178.862 177.300 0.083 0.000 1.145 75 P CA 1.008 64.126 63.100 0.029 0.000 0.795 75 P CB 0.417 32.123 31.700 0.010 0.000 0.775 76 E N -0.979 119.289 120.200 0.113 0.000 2.478 76 E HA -0.103 4.238 4.350 -0.015 0.000 0.198 76 E C 1.037 177.779 176.600 0.237 0.000 1.046 76 E CA 0.964 57.456 56.400 0.153 0.000 0.870 76 E CB -0.563 29.218 29.700 0.134 0.000 0.818 76 E HN 0.244 nan 8.360 nan 0.000 0.527 77 M N 0.417 120.122 119.600 0.176 0.000 2.405 77 M HA 0.239 4.710 4.480 -0.015 0.000 0.292 77 M C 1.164 177.396 176.300 -0.115 0.000 1.111 77 M CA -0.028 55.309 55.300 0.061 0.000 0.979 77 M CB 0.097 32.800 32.600 0.171 0.000 1.426 77 M HN 0.024 nan 8.290 nan 0.000 0.509 78 R N 0.127 120.639 120.500 0.020 0.000 2.280 78 R HA -0.065 4.266 4.340 -0.015 0.000 0.207 78 R C 1.862 178.160 176.300 -0.005 0.000 1.043 78 R CA 0.724 56.825 56.100 0.002 0.000 1.006 78 R CB -0.295 30.031 30.300 0.042 0.000 0.885 78 R HN 0.533 nan 8.270 nan 0.000 0.467 79 H N -1.245 117.854 119.070 0.048 0.000 2.561 79 H HA 0.045 4.592 4.556 -0.015 0.000 0.278 79 H C 0.278 175.631 175.328 0.042 0.000 1.014 79 H CA 0.242 56.313 56.048 0.039 0.000 1.211 79 H CB -0.327 29.455 29.762 0.034 0.000 1.365 79 H HN -0.094 nan 8.280 nan 0.000 0.594 80 V N 2.396 122.099 119.914 -0.351 0.000 2.583 80 V HA -0.014 4.097 4.120 -0.015 0.000 0.287 80 V C -0.031 176.034 176.094 -0.048 0.000 1.051 80 V CA -0.268 61.914 62.300 -0.198 0.000 1.010 80 V CB 1.416 33.090 31.823 -0.248 0.000 0.988 80 V HN 0.309 nan 8.190 nan 0.000 0.478 81 D N 3.190 123.590 120.400 0.000 0.000 2.347 81 D HA 0.206 4.837 4.640 -0.015 0.000 0.235 81 D C 0.798 177.122 176.300 0.039 0.000 1.149 81 D CA -0.192 53.823 54.000 0.024 0.000 0.850 81 D CB 1.102 41.923 40.800 0.035 0.000 1.061 81 D HN 0.525 nan 8.370 nan 0.000 0.487 82 c N 2.905 121.531 118.600 0.043 0.000 2.425 82 c HA -0.102 4.460 4.570 -0.015 0.000 0.277 82 c C 2.333 176.486 174.090 0.106 0.000 1.280 82 c CA 0.460 56.828 56.329 0.065 0.000 1.744 82 c CB -0.665 41.876 42.510 0.052 0.000 1.989 82 c HN 0.744 nan 8.230 nan 0.000 0.491 83 Q N 1.348 121.205 119.800 0.095 0.000 2.084 83 Q HA -0.128 4.203 4.340 -0.015 0.000 0.202 83 Q C 2.235 178.320 176.000 0.142 0.000 0.978 83 Q CA 2.255 58.139 55.803 0.136 0.000 0.844 83 Q CB -0.371 28.424 28.738 0.095 0.000 0.898 83 Q HN 0.607 nan 8.270 nan 0.000 0.426 84 S N -0.837 114.915 115.700 0.087 0.000 2.368 84 S HA -0.118 4.343 4.470 -0.015 0.000 0.225 84 S C 1.920 176.560 174.600 0.066 0.000 1.030 84 S CA 1.141 59.376 58.200 0.059 0.000 0.999 84 S CB -0.403 62.822 63.200 0.042 0.000 0.844 84 S HN 0.264 nan 8.310 nan 0.000 0.459 85 V N 1.619 121.590 119.914 0.095 0.000 2.255 85 V HA -0.223 3.888 4.120 -0.015 0.000 0.247 85 V C 1.973 178.186 176.094 0.198 0.000 1.051 85 V CA 1.866 64.239 62.300 0.122 0.000 1.018 85 V CB -0.757 31.137 31.823 0.118 0.000 0.641 85 V HN 0.745 nan 8.190 nan 0.000 0.445 86 W N 1.263 122.591 121.300 0.048 0.000 2.335 86 W HA -0.224 4.427 4.660 -0.015 0.000 0.311 86 W C 2.118 178.671 176.519 0.056 0.000 1.213 86 W CA 1.970 59.330 57.345 0.025 0.000 1.274 86 W CB -0.315 29.109 29.460 -0.061 0.000 1.148 86 W HN 0.350 nan 8.180 nan 0.000 0.498 87 D N 0.801 121.079 120.400 -0.202 0.000 2.133 87 D HA -0.180 4.451 4.640 -0.015 0.000 0.195 87 D C 2.361 178.502 176.300 -0.266 0.000 0.997 87 D CA 2.246 56.059 54.000 -0.310 0.000 0.840 87 D CB -0.842 39.895 40.800 -0.105 0.000 0.947 87 D HN 0.220 nan 8.370 nan 0.000 0.452 88 A N 0.026 122.778 122.820 -0.113 0.000 1.930 88 A HA -0.135 4.176 4.320 -0.015 0.000 0.217 88 A C 2.034 179.602 177.584 -0.026 0.000 1.175 88 A CA 0.703 52.703 52.037 -0.062 0.000 0.627 88 A CB -0.717 18.280 19.000 -0.005 0.000 0.815 88 A HN 0.171 nan 8.150 nan 0.000 0.443 89 F N 0.814 120.655 119.950 -0.182 0.000 2.084 89 F HA -0.073 4.444 4.527 -0.016 0.000 0.296 89 F C 2.196 177.870 175.800 -0.209 0.000 1.111 89 F CA 1.814 59.758 58.000 -0.094 0.000 1.224 89 F CB -0.446 38.501 39.000 -0.088 0.000 0.991 89 F HN 0.249 nan 8.300 nan 0.000 0.471 90 K N -0.072 120.051 120.400 -0.462 0.000 2.057 90 K HA -0.122 4.189 4.320 -0.015 0.000 0.207 90 K C 2.300 178.530 176.600 -0.617 0.000 1.049 90 K CA 1.417 57.221 56.287 -0.806 0.000 0.931 90 K CB -0.874 30.847 32.500 -1.297 0.000 0.714 90 K HN 0.374 nan 8.250 nan 0.000 0.440 91 G N 0.508 109.075 108.800 -0.387 0.000 2.475 91 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.220 91 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.220 91 G C 1.518 176.281 174.900 -0.228 0.000 1.125 91 G CA 1.041 45.978 45.100 -0.272 0.000 0.755 91 G HN 0.465 nan 8.290 nan 0.000 0.565 92 A N 0.245 122.954 122.820 -0.186 0.000 2.015 92 A HA 0.250 4.561 4.320 -0.015 0.000 0.219 92 A C 1.957 179.464 177.584 -0.128 0.000 1.163 92 A CA 1.648 53.515 52.037 -0.283 0.000 0.646 92 A CB -0.288 18.319 19.000 -0.654 0.000 0.806 92 A HN 0.912 nan 8.150 nan 0.000 0.448 93 F N -3.253 116.635 119.950 -0.104 0.000 2.876 93 F HA 0.490 5.008 4.527 -0.016 0.000 0.344 93 F C 0.090 175.898 175.800 0.013 0.000 1.029 93 F CA -1.105 56.898 58.000 0.006 0.000 1.154 93 F CB 0.255 39.368 39.000 0.188 0.000 1.040 93 F HN -0.181 nan 8.300 nan 0.000 0.576 94 I N 2.639 122.721 120.570 -0.813 0.000 2.648 94 I HA 0.033 4.194 4.170 -0.015 0.000 0.284 94 I C 1.150 177.133 176.117 -0.223 0.000 1.153 94 I CA 0.798 61.783 61.300 -0.525 0.000 1.426 94 I CB 0.499 38.167 38.000 -0.553 0.000 1.381 94 I HN 0.582 nan 8.210 nan 0.000 0.571 95 S N 2.652 118.273 115.700 -0.131 0.000 2.929 95 S HA -0.182 4.279 4.470 -0.015 0.000 0.271 95 S C 0.385 174.950 174.600 -0.058 0.000 1.295 95 S CA 0.994 59.122 58.200 -0.119 0.000 1.277 95 S CB -0.995 62.116 63.200 -0.147 0.000 1.557 95 S HN 0.693 nan 8.310 nan 0.000 0.666 96 K N 1.316 121.743 120.400 0.044 0.000 2.110 96 K HA 0.334 4.645 4.320 -0.015 0.000 0.263 96 K C 0.067 176.847 176.600 0.300 0.000 0.975 96 K CA -0.762 55.633 56.287 0.180 0.000 0.895 96 K CB 0.574 33.152 32.500 0.130 0.000 1.060 96 K HN 0.260 nan 8.250 nan 0.000 0.448 97 H N 4.631 123.925 119.070 0.373 0.000 2.929 97 H HA 0.028 4.576 4.556 -0.012 0.000 0.317 97 H C -1.815 173.594 175.328 0.135 0.000 1.031 97 H CA -1.390 54.832 56.048 0.289 0.000 1.466 97 H CB 1.017 30.839 29.762 0.099 0.000 1.482 97 H HN 0.326 nan 8.280 nan 0.000 0.561 98 P HA 0.013 nan 4.420 nan 0.000 0.252 98 P C 0.477 177.710 177.300 -0.112 0.000 1.265 98 P CA 0.318 63.353 63.100 -0.108 0.000 0.775 98 P CB -0.268 31.232 31.700 -0.333 0.000 1.128 99 c N -0.884 117.848 118.600 0.220 0.000 3.038 99 c HA 0.259 4.820 4.570 -0.015 0.000 0.279 99 c C 1.079 175.210 174.090 0.068 0.000 1.276 99 c CA -0.005 56.374 56.329 0.082 0.000 1.697 99 c CB -0.720 41.856 42.510 0.110 0.000 2.032 99 c HN 0.188 nan 8.230 nan 0.000 0.636 100 D N 0.705 121.183 120.400 0.129 0.000 2.571 100 D HA 0.220 4.851 4.640 -0.015 0.000 0.239 100 D C 0.262 176.612 176.300 0.083 0.000 1.267 100 D CA 0.070 54.113 54.000 0.072 0.000 0.823 100 D CB 0.312 41.151 40.800 0.066 0.000 1.056 100 D HN 0.247 nan 8.370 nan 0.000 0.494 101 I N 1.906 122.532 120.570 0.093 0.000 2.575 101 I HA 0.130 4.291 4.170 -0.015 0.000 0.285 101 I C 1.261 177.443 176.117 0.108 0.000 1.085 101 I CA 0.072 61.437 61.300 0.109 0.000 1.403 101 I CB 0.563 38.658 38.000 0.159 0.000 1.409 101 I HN -0.099 nan 8.210 nan 0.000 0.557 102 T N 0.894 115.509 114.554 0.101 0.000 2.916 102 T HA 0.405 4.746 4.350 -0.015 0.000 0.292 102 T C 0.752 175.540 174.700 0.147 0.000 1.064 102 T CA -0.762 61.398 62.100 0.099 0.000 1.011 102 T CB 2.112 71.016 68.868 0.059 0.000 1.152 102 T HN 0.568 nan 8.240 nan 0.000 0.510 103 E N 0.349 120.628 120.200 0.131 0.000 2.160 103 E HA -0.177 4.164 4.350 -0.015 0.000 0.195 103 E C 1.583 178.257 176.600 0.123 0.000 0.991 103 E CA 1.480 57.968 56.400 0.146 0.000 0.810 103 E CB -0.029 29.718 29.700 0.078 0.000 0.742 103 E HN 0.741 nan 8.360 nan 0.000 0.466 104 E N 0.961 121.204 120.200 0.072 0.000 2.204 104 E HA -0.160 4.181 4.350 -0.015 0.000 0.194 104 E C 1.505 178.117 176.600 0.021 0.000 0.989 104 E CA 0.897 57.322 56.400 0.041 0.000 0.824 104 E CB -0.083 29.632 29.700 0.025 0.000 0.756 104 E HN 0.204 nan 8.360 nan 0.000 0.477 105 D N -0.207 120.194 120.400 0.000 0.000 2.182 105 D HA -0.165 4.466 4.640 -0.015 0.000 0.201 105 D C 1.011 177.206 176.300 -0.175 0.000 0.986 105 D CA 1.107 55.044 54.000 -0.104 0.000 0.847 105 D CB -0.097 40.601 40.800 -0.170 0.000 0.942 105 D HN 0.374 nan 8.370 nan 0.000 0.467 106 Y N 0.514 120.833 120.300 0.031 0.000 2.457 106 Y HA 0.034 4.575 4.550 -0.016 0.000 0.263 106 Y C 2.186 178.063 175.900 -0.039 0.000 1.164 106 Y CA -0.250 57.850 58.100 -0.000 0.000 1.274 106 Y CB 0.469 38.922 38.460 -0.012 0.000 1.097 106 Y HN -0.201 nan 8.280 nan 0.000 0.523 107 Q N 0.319 120.172 119.800 0.087 0.000 2.050 107 Q HA -0.131 4.200 4.340 -0.015 0.000 0.202 107 Q C -0.609 175.405 176.000 0.024 0.000 0.980 107 Q CA 1.454 57.282 55.803 0.042 0.000 0.840 107 Q CB -1.799 26.953 28.738 0.024 0.000 0.898 107 Q HN 0.380 nan 8.270 nan 0.000 0.424 108 P HA -0.160 nan 4.420 nan 0.000 0.216 108 P C 1.601 178.907 177.300 0.011 0.000 1.153 108 P CA 0.863 63.965 63.100 0.003 0.000 0.858 108 P CB -0.113 31.577 31.700 -0.016 0.000 0.789 109 L N -1.624 119.613 121.223 0.024 0.000 2.017 109 L HA -0.143 4.188 4.340 -0.015 0.000 0.208 109 L C 2.168 179.035 176.870 -0.006 0.000 1.073 109 L CA 2.049 56.899 54.840 0.017 0.000 0.745 109 L CB -1.223 40.852 42.059 0.027 0.000 0.894 109 L HN -0.114 nan 8.230 nan 0.000 0.432 110 M N -0.339 119.257 119.600 -0.008 0.000 2.106 110 M HA -0.261 4.210 4.480 -0.015 0.000 0.259 110 M C 2.266 178.557 176.300 -0.014 0.000 1.068 110 M CA 1.703 56.980 55.300 -0.039 0.000 1.100 110 M CB -1.309 31.268 32.600 -0.039 0.000 1.351 110 M HN 0.360 nan 8.290 nan 0.000 0.404 111 K N 0.637 121.038 120.400 0.002 0.000 2.026 111 K HA -0.129 4.182 4.320 -0.015 0.000 0.208 111 K C 2.008 178.624 176.600 0.027 0.000 1.048 111 K CA 1.179 57.474 56.287 0.013 0.000 0.929 111 K CB -0.165 32.342 32.500 0.013 0.000 0.713 111 K HN 0.307 nan 8.250 nan 0.000 0.439 112 L N 0.001 121.239 121.223 0.025 0.000 2.131 112 L HA -0.091 4.240 4.340 -0.015 0.000 0.210 112 L C 2.168 179.060 176.870 0.036 0.000 1.092 112 L CA 1.270 56.133 54.840 0.037 0.000 0.759 112 L CB -0.366 41.711 42.059 0.030 0.000 0.903 112 L HN 0.370 nan 8.230 nan 0.000 0.435 113 G N -1.150 107.657 108.800 0.011 0.000 3.371 113 G HA2 0.016 3.967 3.960 -0.015 0.000 0.248 113 G HA3 0.016 3.967 3.960 -0.015 0.000 0.248 113 G C 0.458 175.363 174.900 0.009 0.000 1.161 113 G CA -0.211 44.883 45.100 -0.011 0.000 0.796 113 G HN 0.105 nan 8.290 nan 0.000 0.539 114 T N 0.909 115.488 114.554 0.041 0.000 2.866 114 T HA 0.217 4.558 4.350 -0.015 0.000 0.293 114 T C -0.098 174.648 174.700 0.076 0.000 1.005 114 T CA 0.839 62.968 62.100 0.047 0.000 1.162 114 T CB 0.740 69.636 68.868 0.047 0.000 0.968 114 T HN 0.463 nan 8.240 nan 0.000 0.530 115 Q N 2.141 121.972 119.800 0.053 0.000 2.327 115 Q HA 0.307 4.638 4.340 -0.015 0.000 0.265 115 Q C -1.535 174.487 176.000 0.036 0.000 0.993 115 Q CA -0.589 55.250 55.803 0.060 0.000 0.885 115 Q CB 1.599 30.368 28.738 0.051 0.000 1.379 115 Q HN 0.562 nan 8.270 nan 0.000 0.408 116 T N 3.051 117.613 114.554 0.014 0.000 2.749 116 T HA 0.511 4.852 4.350 -0.015 0.000 0.287 116 T C -0.341 174.313 174.700 -0.076 0.000 0.970 116 T CA -0.436 61.651 62.100 -0.021 0.000 0.980 116 T CB 0.846 69.701 68.868 -0.022 0.000 0.924 116 T HN 0.440 nan 8.240 nan 0.000 0.456 117 V N 2.082 121.916 119.914 -0.134 0.000 2.815 117 V HA 0.720 4.831 4.120 -0.015 0.000 0.314 117 V C -2.803 173.132 176.094 -0.265 0.000 1.064 117 V CA -3.193 58.891 62.300 -0.359 0.000 0.952 117 V CB 1.021 32.500 31.823 -0.573 0.000 1.020 117 V HN 0.497 nan 8.190 nan 0.000 0.439 118 P HA 0.103 nan 4.420 nan 0.000 0.258 118 P C 1.063 178.346 177.300 -0.028 0.000 1.187 118 P CA 0.170 63.235 63.100 -0.058 0.000 0.767 118 P CB 0.088 31.835 31.700 0.079 0.000 0.770 119 c N 1.713 120.289 118.600 -0.040 0.000 2.422 119 c HA -0.068 4.493 4.570 -0.015 0.000 0.286 119 c C 1.571 175.647 174.090 -0.023 0.000 1.412 119 c CA 0.499 56.790 56.329 -0.063 0.000 1.786 119 c CB -1.487 40.980 42.510 -0.071 0.000 1.835 119 c HN 0.554 nan 8.230 nan 0.000 0.533 120 N N 0.122 118.843 118.700 0.035 0.000 2.322 120 N HA 0.015 4.746 4.740 -0.015 0.000 0.194 120 N C 0.517 176.111 175.510 0.140 0.000 1.126 120 N CA 0.281 53.370 53.050 0.066 0.000 0.845 120 N CB -0.341 38.185 38.487 0.066 0.000 0.976 120 N HN 0.504 nan 8.380 nan 0.000 0.475 121 K N 0.948 121.462 120.400 0.191 0.000 2.758 121 K HA 0.363 4.674 4.320 -0.015 0.000 0.208 121 K C -0.160 176.658 176.600 0.364 0.000 1.091 121 K CA -0.303 56.171 56.287 0.310 0.000 1.059 121 K CB 0.992 33.755 32.500 0.438 0.000 0.801 121 K HN 0.208 nan 8.250 nan 0.000 0.470 122 I N 1.805 122.508 120.570 0.221 0.000 2.365 122 I HA 0.178 4.339 4.170 -0.015 0.000 0.291 122 I C -0.428 175.810 176.117 0.201 0.000 1.004 122 I CA -1.067 60.348 61.300 0.191 0.000 1.311 122 I CB 1.097 39.028 38.000 -0.115 0.000 1.401 122 I HN -0.097 nan 8.210 nan 0.000 0.491 123 L N 8.290 129.691 121.223 0.296 0.000 2.319 123 L HA 0.517 4.848 4.340 -0.015 0.000 0.281 123 L C -0.729 176.316 176.870 0.292 0.000 1.005 123 L CA -0.103 54.856 54.840 0.198 0.000 0.828 123 L CB 0.986 43.168 42.059 0.206 0.000 1.227 123 L HN 0.421 nan 8.230 nan 0.000 0.415 124 L N 4.666 125.987 121.223 0.163 0.000 2.431 124 L HA 0.629 4.960 4.340 -0.015 0.000 0.260 124 L C -0.662 176.253 176.870 0.074 0.000 1.098 124 L CA -0.677 54.248 54.840 0.141 0.000 0.800 124 L CB 1.310 43.472 42.059 0.171 0.000 1.210 124 L HN 0.702 nan 8.230 nan 0.000 0.465 125 W N -0.134 121.112 121.300 -0.089 0.000 3.213 125 W HA 0.579 5.230 4.660 -0.015 0.000 0.318 125 W C -1.556 174.775 176.519 -0.314 0.000 1.248 125 W CA -0.915 56.293 57.345 -0.229 0.000 1.187 125 W CB 1.455 30.827 29.460 -0.147 0.000 1.403 125 W HN 0.425 nan 8.180 nan 0.000 0.556 126 S N 2.134 117.813 115.700 -0.034 0.000 2.756 126 S HA 0.439 4.900 4.470 -0.015 0.000 0.303 126 S C 0.300 174.998 174.600 0.164 0.000 1.135 126 S CA -0.400 57.780 58.200 -0.033 0.000 1.066 126 S CB 0.399 63.446 63.200 -0.256 0.000 1.008 126 S HN 0.633 nan 8.310 nan 0.000 0.482 127 R N 2.070 122.759 120.500 0.316 0.000 3.758 127 R HA -0.180 4.152 4.340 -0.015 0.000 0.299 127 R C -0.008 176.303 176.300 0.018 0.000 1.182 127 R CA 1.317 57.495 56.100 0.131 0.000 0.809 127 R CB -2.087 28.234 30.300 0.035 0.000 1.249 127 R HN 0.704 nan 8.270 nan 0.000 0.497 128 I N -0.369 120.197 120.570 -0.006 0.000 2.891 128 I HA 0.051 4.212 4.170 -0.015 0.000 0.327 128 I C 1.326 177.183 176.117 -0.434 0.000 1.479 128 I CA -0.372 60.834 61.300 -0.158 0.000 0.856 128 I CB 0.187 38.146 38.000 -0.067 0.000 1.750 128 I HN 0.116 nan 8.210 nan 0.000 0.575 129 K N 0.521 120.373 120.400 -0.913 0.000 2.063 129 K HA -0.194 4.117 4.320 -0.015 0.000 0.208 129 K C 0.985 176.925 176.600 -1.100 0.000 1.048 129 K CA 2.159 57.423 56.287 -1.706 0.000 0.928 129 K CB 0.091 31.286 32.500 -2.175 0.000 0.713 129 K HN 0.386 nan 8.250 nan 0.000 0.442 130 D N 1.239 121.284 120.400 -0.592 0.000 2.104 130 D HA -0.199 4.432 4.640 -0.015 0.000 0.194 130 D C 1.940 178.143 176.300 -0.161 0.000 0.994 130 D CA 0.979 54.798 54.000 -0.301 0.000 0.830 130 D CB -0.183 40.523 40.800 -0.158 0.000 0.959 130 D HN 0.250 nan 8.370 nan 0.000 0.452 131 L N 0.383 121.530 121.223 -0.127 0.000 2.093 131 L HA -0.111 4.220 4.340 -0.015 0.000 0.208 131 L C 2.236 179.161 176.870 0.092 0.000 1.085 131 L CA 1.013 55.866 54.840 0.022 0.000 0.755 131 L CB -0.193 41.891 42.059 0.041 0.000 0.904 131 L HN -0.046 nan 8.230 nan 0.000 0.435 132 A N -0.755 122.035 122.820 -0.050 0.000 1.902 132 A HA -0.275 4.037 4.320 -0.015 0.000 0.217 132 A C 1.886 179.611 177.584 0.236 0.000 1.181 132 A CA 1.747 53.829 52.037 0.074 0.000 0.623 132 A CB -0.973 17.988 19.000 -0.065 0.000 0.818 132 A HN 0.610 nan 8.150 nan 0.000 0.443 133 H N -1.299 117.796 119.070 0.041 0.000 2.353 133 H HA -0.128 4.419 4.556 -0.015 0.000 0.300 133 H C 2.416 177.810 175.328 0.109 0.000 1.090 133 H CA 1.325 57.419 56.048 0.077 0.000 1.327 133 H CB 0.015 29.778 29.762 0.002 0.000 1.383 133 H HN 0.579 nan 8.280 nan 0.000 0.508 134 Q N 0.045 119.983 119.800 0.229 0.000 2.135 134 Q HA -0.181 4.151 4.340 -0.015 0.000 0.204 134 Q C 1.958 178.061 176.000 0.173 0.000 0.981 134 Q CA 1.594 57.494 55.803 0.162 0.000 0.856 134 Q CB -0.110 28.709 28.738 0.135 0.000 0.902 134 Q HN 0.410 nan 8.270 nan 0.000 0.425 135 F N 0.834 120.859 119.950 0.126 0.000 2.051 135 F HA -0.236 4.282 4.527 -0.015 0.000 0.296 135 F C 2.445 178.297 175.800 0.087 0.000 1.122 135 F CA 1.881 59.959 58.000 0.130 0.000 1.201 135 F CB -0.590 38.579 39.000 0.282 0.000 0.978 135 F HN 0.098 nan 8.300 nan 0.000 0.472 136 T N -1.795 112.867 114.554 0.181 0.000 3.051 136 T HA -0.145 4.196 4.350 -0.015 0.000 0.269 136 T C 1.702 176.353 174.700 -0.081 0.000 1.127 136 T CA 1.163 63.262 62.100 -0.001 0.000 1.107 136 T CB -0.451 68.515 68.868 0.163 0.000 0.898 136 T HN 0.509 nan 8.240 nan 0.000 0.517 137 Q N 0.260 120.040 119.800 -0.033 0.000 2.123 137 Q HA -0.014 4.317 4.340 -0.015 0.000 0.199 137 Q C 2.402 178.331 176.000 -0.119 0.000 0.966 137 Q CA 1.382 57.159 55.803 -0.043 0.000 0.845 137 Q CB -0.035 28.707 28.738 0.006 0.000 0.907 137 Q HN 0.590 nan 8.270 nan 0.000 0.439 138 V N -0.313 119.481 119.914 -0.201 0.000 2.426 138 V HA -0.098 4.014 4.120 -0.015 0.000 0.242 138 V C 1.125 177.016 176.094 -0.337 0.000 1.036 138 V CA 0.774 62.924 62.300 -0.251 0.000 1.044 138 V CB -0.146 31.502 31.823 -0.292 0.000 0.688 138 V HN 0.160 nan 8.190 nan 0.000 0.462 139 Q N 0.973 120.442 119.800 -0.551 0.000 2.835 139 Q HA 0.209 4.540 4.340 -0.015 0.000 0.235 139 Q C 1.201 176.986 176.000 -0.359 0.000 1.313 139 Q CA 0.151 55.629 55.803 -0.543 0.000 1.053 139 Q CB -0.239 27.884 28.738 -1.024 0.000 1.443 139 Q HN 0.360 nan 8.270 nan 0.000 0.576 140 R N 1.334 121.683 120.500 -0.252 0.000 2.341 140 R HA -0.108 4.223 4.340 -0.015 0.000 0.213 140 R C 0.019 176.147 176.300 -0.286 0.000 1.082 140 R CA 0.961 56.930 56.100 -0.220 0.000 1.017 140 R CB 0.438 30.658 30.300 -0.134 0.000 0.860 140 R HN 0.470 nan 8.270 nan 0.000 0.473 141 D N -0.264 119.992 120.400 -0.240 0.000 2.388 141 D HA 0.147 4.778 4.640 -0.015 0.000 0.221 141 D C -0.378 175.810 176.300 -0.187 0.000 1.133 141 D CA 0.162 54.062 54.000 -0.167 0.000 0.831 141 D CB 0.333 41.123 40.800 -0.016 0.000 0.962 141 D HN 0.164 nan 8.370 nan 0.000 0.502 142 M N -0.280 119.106 119.600 -0.357 0.000 2.619 142 M HA 0.419 4.890 4.480 -0.015 0.000 0.297 142 M C -1.354 174.731 176.300 -0.359 0.000 1.229 142 M CA -0.774 54.456 55.300 -0.116 0.000 0.860 142 M CB 2.738 35.495 32.600 0.262 0.000 1.741 142 M HN -0.283 nan 8.290 nan 0.000 0.462 143 F N -0.051 120.083 119.950 0.308 0.000 2.562 143 F HA 0.464 4.982 4.527 -0.015 0.000 0.319 143 F C 0.509 176.587 175.800 0.463 0.000 1.154 143 F CA -0.818 57.393 58.000 0.352 0.000 0.931 143 F CB 1.917 41.126 39.000 0.349 0.000 1.198 143 F HN 0.514 nan 8.300 nan 0.000 0.444 144 T N -0.486 114.420 114.554 0.586 0.000 2.862 144 T HA 0.279 4.620 4.350 -0.015 0.000 0.276 144 T C 0.879 175.775 174.700 0.326 0.000 0.974 144 T CA -0.688 61.761 62.100 0.583 0.000 0.966 144 T CB 1.080 70.335 68.868 0.646 0.000 1.072 144 T HN 0.524 nan 8.240 nan 0.000 0.538 145 L N 0.448 121.684 121.223 0.023 0.000 2.131 145 L HA 0.081 4.412 4.340 -0.015 0.000 0.210 145 L C 2.131 179.021 176.870 0.032 0.000 1.092 145 L CA 1.799 56.349 54.840 -0.483 0.000 0.759 145 L CB -1.375 40.461 42.059 -0.372 0.000 0.903 145 L HN 0.754 nan 8.230 nan 0.000 0.435 146 E N -0.486 119.894 120.200 0.300 0.000 2.516 146 E HA -0.086 4.255 4.350 -0.015 0.000 0.199 146 E C 1.268 178.032 176.600 0.275 0.000 1.069 146 E CA 0.540 57.117 56.400 0.295 0.000 0.876 146 E CB -0.202 29.621 29.700 0.204 0.000 0.843 146 E HN 0.505 nan 8.360 nan 0.000 0.530 147 D N 0.011 120.581 120.400 0.282 0.000 2.339 147 D HA -0.017 4.615 4.640 -0.015 0.000 0.217 147 D C 0.498 176.987 176.300 0.313 0.000 1.050 147 D CA 0.456 54.668 54.000 0.352 0.000 0.856 147 D CB 0.253 41.314 40.800 0.435 0.000 0.922 147 D HN 0.217 nan 8.370 nan 0.000 0.518 148 T N -1.533 113.113 114.554 0.154 0.000 2.934 148 T HA 0.224 4.565 4.350 -0.015 0.000 0.283 148 T C 1.290 175.796 174.700 -0.323 0.000 1.005 148 T CA -0.824 61.272 62.100 -0.008 0.000 1.041 148 T CB 2.138 70.978 68.868 -0.047 0.000 1.042 148 T HN -0.182 nan 8.240 nan 0.000 0.505 149 L N 1.767 122.586 121.223 -0.673 0.000 1.989 149 L HA 0.006 4.338 4.340 -0.015 0.000 0.211 149 L C 2.295 178.952 176.870 -0.356 0.000 1.071 149 L CA 1.686 55.895 54.840 -1.053 0.000 0.749 149 L CB -1.156 40.497 42.059 -0.676 0.000 0.890 149 L HN 0.832 nan 8.230 nan 0.000 0.431 150 L N -0.713 120.407 121.223 -0.172 0.000 2.046 150 L HA -0.118 4.213 4.340 -0.015 0.000 0.208 150 L C 2.535 179.481 176.870 0.127 0.000 1.077 150 L CA 1.245 56.076 54.840 -0.015 0.000 0.747 150 L CB -1.431 40.583 42.059 -0.075 0.000 0.896 150 L HN 0.507 nan 8.230 nan 0.000 0.432 151 G N -1.233 107.638 108.800 0.120 0.000 2.408 151 G HA2 -0.324 3.627 3.960 -0.015 0.000 0.217 151 G HA3 -0.324 3.627 3.960 -0.015 0.000 0.217 151 G C 1.503 176.641 174.900 0.395 0.000 1.150 151 G CA 0.478 45.800 45.100 0.369 0.000 0.776 151 G HN 0.334 nan 8.290 nan 0.000 0.542 152 Y N 0.979 121.336 120.300 0.094 0.000 2.181 152 Y HA -0.023 4.518 4.550 -0.015 0.000 0.288 152 Y C 2.595 178.559 175.900 0.108 0.000 1.146 152 Y CA 1.195 59.356 58.100 0.102 0.000 1.164 152 Y CB -0.072 38.404 38.460 0.026 0.000 0.982 152 Y HN 0.085 nan 8.280 nan 0.000 0.515 153 L N -0.685 120.672 121.223 0.224 0.000 2.046 153 L HA -0.223 4.108 4.340 -0.015 0.000 0.208 153 L C 2.477 179.388 176.870 0.067 0.000 1.077 153 L CA 1.409 56.328 54.840 0.130 0.000 0.747 153 L CB -0.731 41.425 42.059 0.161 0.000 0.896 153 L HN 0.346 nan 8.230 nan 0.000 0.432 154 A N -1.649 121.250 122.820 0.132 0.000 2.220 154 A HA -0.033 4.279 4.320 -0.015 0.000 0.211 154 A C 0.570 178.468 177.584 0.523 0.000 1.176 154 A CA -0.211 51.922 52.037 0.159 0.000 0.834 154 A CB -0.242 18.538 19.000 -0.368 0.000 0.868 154 A HN 0.269 nan 8.150 nan 0.000 0.488 155 D N 1.039 121.718 120.400 0.465 0.000 2.487 155 D HA 0.121 4.752 4.640 -0.015 0.000 0.243 155 D C 0.042 176.529 176.300 0.313 0.000 1.154 155 D CA 1.014 55.285 54.000 0.452 0.000 0.876 155 D CB 0.138 41.081 40.800 0.237 0.000 1.161 155 D HN 0.241 nan 8.370 nan 0.000 0.478 156 D N 1.127 121.713 120.400 0.309 0.000 2.946 156 D HA -0.199 4.432 4.640 -0.015 0.000 0.202 156 D C -0.064 176.383 176.300 0.246 0.000 1.068 156 D CA 0.667 54.791 54.000 0.205 0.000 1.011 156 D CB -1.085 39.790 40.800 0.126 0.000 1.105 156 D HN 0.402 nan 8.370 nan 0.000 0.425 157 L N 0.126 121.578 121.223 0.382 0.000 2.375 157 L HA 0.500 4.831 4.340 -0.015 0.000 0.268 157 L C 0.838 177.943 176.870 0.391 0.000 1.058 157 L CA -0.109 54.985 54.840 0.424 0.000 0.803 157 L CB 1.650 44.055 42.059 0.576 0.000 1.212 157 L HN -0.208 nan 8.230 nan 0.000 0.451 158 T N 0.181 114.876 114.554 0.235 0.000 2.876 158 T HA 0.630 4.971 4.350 -0.015 0.000 0.289 158 T C -1.369 173.230 174.700 -0.168 0.000 1.014 158 T CA -0.428 61.642 62.100 -0.050 0.000 0.986 158 T CB 1.408 70.234 68.868 -0.070 0.000 1.021 158 T HN 0.630 nan 8.240 nan 0.000 0.458 159 W N 0.966 121.917 121.300 -0.582 0.000 3.213 159 W HA 0.682 5.334 4.660 -0.012 0.000 0.318 159 W C -1.320 174.798 176.519 -0.668 0.000 1.248 159 W CA -1.241 55.552 57.345 -0.920 0.000 1.187 159 W CB 0.189 28.612 29.460 -1.728 0.000 1.403 159 W HN 0.988 nan 8.180 nan 0.000 0.556 160 c N 0.884 119.277 118.600 -0.344 0.000 3.292 160 c HA 0.990 5.551 4.570 -0.015 0.000 0.338 160 c C 0.374 174.602 174.090 0.230 0.000 1.323 160 c CA -0.030 56.220 56.329 -0.131 0.000 1.232 160 c CB 1.372 43.750 42.510 -0.219 0.000 1.517 160 c HN 1.497 nan 8.230 nan 0.000 0.470 161 G N -0.099 108.932 108.800 0.385 0.000 2.857 161 G HA2 0.783 4.734 3.960 -0.015 0.000 0.217 161 G HA3 0.783 4.734 3.960 -0.015 0.000 0.217 161 G C -1.305 173.692 174.900 0.162 0.000 1.357 161 G CA -0.517 44.739 45.100 0.260 0.000 1.033 161 G HN 0.947 nan 8.290 nan 0.000 0.571 162 E N -1.056 119.215 120.200 0.118 0.000 2.292 162 E HA 0.289 4.630 4.350 -0.015 0.000 0.272 162 E C -1.576 175.090 176.600 0.110 0.000 0.881 162 E CA -0.720 55.754 56.400 0.123 0.000 0.754 162 E CB 2.775 32.525 29.700 0.083 0.000 1.201 162 E HN 0.299 nan 8.360 nan 0.000 0.425 163 F N 3.431 123.389 119.950 0.014 0.000 2.578 163 F HA 0.020 4.542 4.527 -0.009 0.000 0.381 163 F C 0.807 176.631 175.800 0.040 0.000 1.069 163 F CA 0.412 58.440 58.000 0.047 0.000 1.231 163 F CB 0.154 39.218 39.000 0.106 0.000 1.086 163 F HN 0.586 nan 8.300 nan 0.000 0.564 164 D N 3.017 122.923 120.400 -0.822 0.000 3.012 164 D HA -0.235 4.396 4.640 -0.015 0.000 0.222 164 D C -0.234 175.904 176.300 -0.270 0.000 1.167 164 D CA 1.498 55.105 54.000 -0.654 0.000 0.854 164 D CB -1.147 39.125 40.800 -0.880 0.000 1.107 164 D HN 0.720 nan 8.370 nan 0.000 0.421 165 T N -2.069 112.384 114.554 -0.168 0.000 2.883 165 T HA 0.534 4.875 4.350 -0.015 0.000 0.296 165 T C 0.775 175.427 174.700 -0.080 0.000 1.117 165 T CA 0.183 62.228 62.100 -0.092 0.000 1.006 165 T CB 1.428 70.271 68.868 -0.041 0.000 1.191 165 T HN -0.093 nan 8.240 nan 0.000 0.508 166 S N 1.153 116.819 115.700 -0.057 0.000 2.660 166 S HA 0.343 4.805 4.470 -0.015 0.000 0.227 166 S C 0.282 174.871 174.600 -0.019 0.000 0.948 166 S CA -0.410 57.755 58.200 -0.058 0.000 0.948 166 S CB -0.427 62.743 63.200 -0.050 0.000 0.779 166 S HN 0.522 nan 8.310 nan 0.000 0.487 167 K N 1.195 121.599 120.400 0.006 0.000 2.174 167 K HA 0.474 4.785 4.320 -0.015 0.000 0.275 167 K C -0.382 176.248 176.600 0.050 0.000 1.015 167 K CA -0.521 55.797 56.287 0.050 0.000 0.933 167 K CB 1.068 33.606 32.500 0.063 0.000 1.025 167 K HN 0.252 nan 8.250 nan 0.000 0.463 168 I N 2.248 122.851 120.570 0.054 0.000 2.519 168 I HA -0.022 4.140 4.170 -0.015 0.000 0.287 168 I C 0.422 176.441 176.117 -0.164 0.000 1.047 168 I CA -0.352 60.914 61.300 -0.056 0.000 1.381 168 I CB 0.596 38.472 38.000 -0.207 0.000 1.417 168 I HN 0.517 nan 8.210 nan 0.000 0.540 169 N N 5.655 124.280 118.700 -0.125 0.000 2.437 169 N HA 0.111 4.842 4.740 -0.015 0.000 0.243 169 N C -0.198 175.243 175.510 -0.115 0.000 1.041 169 N CA 0.084 53.114 53.050 -0.033 0.000 0.940 169 N CB 0.365 38.908 38.487 0.093 0.000 1.133 169 N HN 0.391 nan 8.380 nan 0.000 0.506 170 Y N 1.251 121.606 120.300 0.092 0.000 2.466 170 Y HA 0.173 4.714 4.550 -0.014 0.000 0.272 170 Y C 1.910 177.849 175.900 0.065 0.000 1.169 170 Y CA 0.048 58.194 58.100 0.075 0.000 1.285 170 Y CB 0.651 39.155 38.460 0.074 0.000 1.078 170 Y HN 0.536 nan 8.280 nan 0.000 0.523 171 Q N -0.335 119.576 119.800 0.185 0.000 2.387 171 Q HA 0.113 4.444 4.340 -0.015 0.000 0.212 171 Q C 0.392 176.465 176.000 0.121 0.000 0.925 171 Q CA 0.828 56.712 55.803 0.135 0.000 0.901 171 Q CB 0.736 29.532 28.738 0.097 0.000 1.020 171 Q HN 0.353 nan 8.270 nan 0.000 0.545 172 S N -1.551 114.239 115.700 0.149 0.000 2.565 172 S HA 0.571 5.032 4.470 -0.015 0.000 0.269 172 S C -1.030 173.726 174.600 0.261 0.000 1.153 172 S CA -0.969 57.343 58.200 0.187 0.000 0.835 172 S CB 1.822 65.146 63.200 0.206 0.000 1.122 172 S HN 0.172 nan 8.310 nan 0.000 0.462 173 c N 1.481 120.168 118.600 0.145 0.000 2.994 173 c HA 0.762 5.323 4.570 -0.015 0.000 0.304 173 c C -2.736 171.232 174.090 -0.202 0.000 1.273 173 c CA -1.333 54.927 56.329 -0.114 0.000 1.537 173 c CB 1.712 44.097 42.510 -0.208 0.000 2.001 173 c HN 0.774 nan 8.230 nan 0.000 0.471 174 P HA 0.090 nan 4.420 nan 0.000 0.265 174 P C -0.986 176.224 177.300 -0.151 0.000 1.193 174 P CA 0.519 63.352 63.100 -0.445 0.000 0.765 174 P CB 0.306 31.587 31.700 -0.700 0.000 0.823 175 D N 2.024 122.419 120.400 -0.009 0.000 2.308 175 D HA 0.052 4.683 4.640 -0.015 0.000 0.251 175 D C 0.750 177.095 176.300 0.075 0.000 1.127 175 D CA -0.346 53.686 54.000 0.052 0.000 0.876 175 D CB 0.396 41.246 40.800 0.084 0.000 1.176 175 D HN 0.358 nan 8.370 nan 0.000 0.446 176 W N 4.932 126.195 121.300 -0.063 0.000 2.342 176 W HA -0.169 4.489 4.660 -0.004 0.000 0.297 176 W C 1.993 178.492 176.519 -0.033 0.000 1.213 176 W CA 1.279 58.590 57.345 -0.057 0.000 1.251 176 W CB 0.090 29.522 29.460 -0.048 0.000 1.136 176 W HN 0.502 nan 8.180 nan 0.000 0.526 177 R N 0.238 120.836 120.500 0.163 0.000 2.075 177 R HA -0.015 4.316 4.340 -0.015 0.000 0.220 177 R C 2.197 178.452 176.300 -0.075 0.000 1.118 177 R CA 1.232 57.314 56.100 -0.029 0.000 0.986 177 R CB -0.378 30.045 30.300 0.204 0.000 0.884 177 R HN 0.050 nan 8.270 nan 0.000 0.439 178 K N -0.237 120.169 120.400 0.010 0.000 2.167 178 K HA -0.032 4.279 4.320 -0.015 0.000 0.203 178 K C 0.895 177.508 176.600 0.020 0.000 1.052 178 K CA 1.203 57.501 56.287 0.019 0.000 0.956 178 K CB 0.232 32.766 32.500 0.056 0.000 0.735 178 K HN 0.270 nan 8.250 nan 0.000 0.451 179 D N -0.695 119.715 120.400 0.016 0.000 2.999 179 D HA 0.068 4.699 4.640 -0.015 0.000 0.273 179 D C 0.656 176.929 176.300 -0.045 0.000 1.485 179 D CA 0.688 54.725 54.000 0.062 0.000 1.101 179 D CB 0.418 41.302 40.800 0.140 0.000 1.109 179 D HN 0.250 nan 8.370 nan 0.000 0.368 180 c N -0.402 118.114 118.600 -0.140 0.000 3.284 180 c HA 0.546 5.107 4.570 -0.015 0.000 0.338 180 c C 1.342 175.264 174.090 -0.280 0.000 1.237 180 c CA -0.335 55.871 56.329 -0.204 0.000 1.276 180 c CB 1.094 43.526 42.510 -0.130 0.000 1.601 180 c HN 0.330 nan 8.230 nan 0.000 0.494 181 S N 0.248 115.729 115.700 -0.365 0.000 2.458 181 S HA 0.004 4.465 4.470 -0.015 0.000 0.223 181 S C 0.465 175.062 174.600 -0.006 0.000 1.019 181 S CA 0.633 58.609 58.200 -0.373 0.000 0.937 181 S CB -0.489 62.376 63.200 -0.558 0.000 0.788 181 S HN 0.809 nan 8.310 nan 0.000 0.511 182 N N 3.908 122.587 118.700 -0.036 0.000 3.259 182 N HA 0.209 4.940 4.740 -0.015 0.000 0.308 182 N C -0.753 174.768 175.510 0.018 0.000 1.334 182 N CA -0.042 53.025 53.050 0.030 0.000 1.202 182 N CB -0.209 38.292 38.487 0.024 0.000 1.485 182 N HN 0.785 nan 8.380 nan 0.000 0.549 183 N N -1.544 117.159 118.700 0.005 0.000 2.477 183 N HA 0.434 5.166 4.740 -0.015 0.000 0.284 183 N C -2.154 173.337 175.510 -0.032 0.000 1.182 183 N CA -1.618 51.383 53.050 -0.081 0.000 0.949 183 N CB 0.890 39.263 38.487 -0.191 0.000 1.204 183 N HN -0.237 nan 8.380 nan 0.000 0.526 184 P HA -0.171 nan 4.420 nan 0.000 0.216 184 P C 1.088 178.285 177.300 -0.172 0.000 1.153 184 P CA 0.949 64.046 63.100 -0.005 0.000 0.858 184 P CB 0.196 31.741 31.700 -0.259 0.000 0.789 185 V N -0.723 118.808 119.914 -0.637 0.000 2.323 185 V HA -0.169 3.942 4.120 -0.015 0.000 0.244 185 V C 2.338 178.417 176.094 -0.024 0.000 1.041 185 V CA 2.204 64.080 62.300 -0.707 0.000 1.025 185 V CB -1.340 30.023 31.823 -0.767 0.000 0.656 185 V HN 0.128 nan 8.190 nan 0.000 0.451 186 S N 0.083 115.806 115.700 0.039 0.000 2.368 186 S HA -0.157 4.304 4.470 -0.015 0.000 0.225 186 S C 2.013 176.720 174.600 0.178 0.000 1.030 186 S CA 1.483 59.784 58.200 0.168 0.000 0.999 186 S CB -0.202 63.143 63.200 0.242 0.000 0.844 186 S HN 0.375 nan 8.310 nan 0.000 0.459 187 V N 1.447 121.461 119.914 0.166 0.000 2.427 187 V HA -0.141 3.970 4.120 -0.015 0.000 0.248 187 V C 1.846 177.959 176.094 0.031 0.000 1.051 187 V CA 1.695 64.098 62.300 0.173 0.000 1.048 187 V CB -0.788 31.203 31.823 0.280 0.000 0.666 187 V HN 0.512 nan 8.190 nan 0.000 0.456 188 F N 0.075 119.851 119.950 -0.290 0.000 2.069 188 F HA -0.242 4.275 4.527 -0.016 0.000 0.298 188 F C 2.047 177.563 175.800 -0.474 0.000 1.113 188 F CA 1.946 59.446 58.000 -0.834 0.000 1.214 188 F CB -0.422 38.145 39.000 -0.721 0.000 0.978 188 F HN 0.157 nan 8.300 nan 0.000 0.474 189 W N 0.958 122.253 121.300 -0.008 0.000 2.402 189 W HA -0.091 4.560 4.660 -0.016 0.000 0.286 189 W C 2.642 179.047 176.519 -0.189 0.000 1.221 189 W CA 1.237 58.522 57.345 -0.099 0.000 1.257 189 W CB -0.381 29.117 29.460 0.064 0.000 1.120 189 W HN -0.020 nan 8.180 nan 0.000 0.551 190 K N 0.017 120.461 120.400 0.074 0.000 2.057 190 K HA -0.174 4.137 4.320 -0.015 0.000 0.207 190 K C 1.761 178.325 176.600 -0.059 0.000 1.049 190 K CA 2.131 58.427 56.287 0.015 0.000 0.931 190 K CB -0.390 32.135 32.500 0.042 0.000 0.714 190 K HN -0.015 nan 8.250 nan 0.000 0.440 191 T N 0.988 115.450 114.554 -0.153 0.000 2.737 191 T HA -0.116 4.225 4.350 -0.015 0.000 0.265 191 T C 1.906 176.466 174.700 -0.232 0.000 1.038 191 T CA 1.576 63.570 62.100 -0.176 0.000 1.144 191 T CB -0.327 68.418 68.868 -0.206 0.000 0.866 191 T HN 0.305 nan 8.240 nan 0.000 0.434 192 V N 0.018 119.671 119.914 -0.436 0.000 2.453 192 V HA -0.057 4.054 4.120 -0.015 0.000 0.247 192 V C 2.434 178.453 176.094 -0.124 0.000 1.048 192 V CA 1.777 63.835 62.300 -0.403 0.000 1.049 192 V CB -1.101 30.250 31.823 -0.787 0.000 0.672 192 V HN 0.313 nan 8.190 nan 0.000 0.457 193 S N 0.151 115.824 115.700 -0.044 0.000 2.368 193 S HA -0.146 4.315 4.470 -0.015 0.000 0.225 193 S C 2.110 176.760 174.600 0.083 0.000 1.030 193 S CA 1.890 60.133 58.200 0.072 0.000 0.999 193 S CB -0.511 62.720 63.200 0.052 0.000 0.844 193 S HN 0.732 nan 8.310 nan 0.000 0.459 194 R N 1.160 121.671 120.500 0.019 0.000 2.080 194 R HA -0.100 4.231 4.340 -0.015 0.000 0.236 194 R C 2.450 178.769 176.300 0.031 0.000 1.137 194 R CA 1.749 57.857 56.100 0.015 0.000 0.943 194 R CB -0.312 29.984 30.300 -0.007 0.000 0.846 194 R HN 0.262 nan 8.270 nan 0.000 0.431 195 R N -0.639 119.877 120.500 0.026 0.000 2.091 195 R HA -0.189 4.142 4.340 -0.015 0.000 0.238 195 R C 2.172 178.535 176.300 0.105 0.000 1.136 195 R CA 1.915 58.039 56.100 0.039 0.000 0.959 195 R CB -0.464 29.844 30.300 0.013 0.000 0.856 195 R HN 0.279 nan 8.270 nan 0.000 0.437 196 F N 0.713 120.642 119.950 -0.034 0.000 2.146 196 F HA -0.028 4.490 4.527 -0.015 0.000 0.298 196 F C 2.106 177.905 175.800 -0.001 0.000 1.096 196 F CA 1.351 59.347 58.000 -0.007 0.000 1.275 196 F CB -0.534 38.477 39.000 0.018 0.000 1.008 196 F HN 0.126 nan 8.300 nan 0.000 0.480 197 A N -0.161 122.698 122.820 0.065 0.000 1.930 197 A HA -0.172 4.139 4.320 -0.015 0.000 0.217 197 A C 2.107 179.643 177.584 -0.080 0.000 1.175 197 A CA 1.681 53.691 52.037 -0.046 0.000 0.627 197 A CB -0.822 18.177 19.000 -0.002 0.000 0.815 197 A HN 0.509 nan 8.150 nan 0.000 0.443 198 E N -0.374 119.800 120.200 -0.043 0.000 2.204 198 E HA -0.087 4.254 4.350 -0.015 0.000 0.195 198 E C 1.999 178.559 176.600 -0.066 0.000 0.990 198 E CA 0.857 57.230 56.400 -0.046 0.000 0.821 198 E CB -0.191 29.495 29.700 -0.023 0.000 0.750 198 E HN 0.633 nan 8.360 nan 0.000 0.477 199 A N 1.072 123.837 122.820 -0.092 0.000 2.132 199 A HA 0.311 4.622 4.320 -0.015 0.000 0.213 199 A C 1.229 178.724 177.584 -0.149 0.000 1.154 199 A CA 0.344 52.317 52.037 -0.106 0.000 0.753 199 A CB 0.073 19.015 19.000 -0.096 0.000 0.826 199 A HN 0.207 nan 8.150 nan 0.000 0.469 200 A N -0.447 122.254 122.820 -0.198 0.000 2.425 200 A HA 0.465 4.776 4.320 -0.015 0.000 0.242 200 A C 0.489 178.005 177.584 -0.114 0.000 1.077 200 A CA 0.360 52.279 52.037 -0.197 0.000 0.781 200 A CB -0.503 18.365 19.000 -0.221 0.000 1.020 200 A HN 1.469 nan 8.150 nan 0.000 0.494 201 c N 0.090 118.637 118.600 -0.088 0.000 3.323 201 c HA 0.834 5.395 4.570 -0.015 0.000 0.324 201 c C 0.109 174.174 174.090 -0.043 0.000 1.428 201 c CA 0.004 56.299 56.329 -0.057 0.000 1.368 201 c CB 0.672 43.156 42.510 -0.043 0.000 1.731 201 c HN 1.064 nan 8.230 nan 0.000 0.455 202 D N 0.273 120.653 120.400 -0.033 0.000 3.996 202 D HA -0.215 4.417 4.640 -0.015 0.000 0.140 202 D C -0.141 176.129 176.300 -0.050 0.000 0.829 202 D CA 1.877 55.862 54.000 -0.025 0.000 1.111 202 D CB -1.400 39.401 40.800 0.003 0.000 0.516 202 D HN 0.987 nan 8.370 nan 0.000 0.517 203 V N 1.313 121.197 119.914 -0.051 0.000 2.383 203 V HA 0.450 4.561 4.120 -0.015 0.000 0.275 203 V C 0.329 176.308 176.094 -0.192 0.000 1.036 203 V CA -0.628 61.582 62.300 -0.150 0.000 0.889 203 V CB 1.521 33.250 31.823 -0.155 0.000 0.985 203 V HN 0.296 nan 8.190 nan 0.000 0.459 204 V N 5.132 124.900 119.914 -0.243 0.000 2.394 204 V HA 0.399 4.511 4.120 -0.015 0.000 0.282 204 V C -0.288 175.581 176.094 -0.374 0.000 1.031 204 V CA -0.638 61.543 62.300 -0.197 0.000 0.881 204 V CB 1.169 32.923 31.823 -0.116 0.000 0.982 204 V HN 0.890 nan 8.190 nan 0.000 0.451 205 H N 2.180 121.109 119.070 -0.235 0.000 2.463 205 H HA 0.700 5.247 4.556 -0.015 0.000 0.332 205 H C -0.419 174.657 175.328 -0.420 0.000 1.127 205 H CA -0.380 55.369 56.048 -0.498 0.000 1.238 205 H CB 1.961 31.205 29.762 -0.863 0.000 1.478 205 H HN 0.473 nan 8.280 nan 0.000 0.499 206 V N 4.405 124.101 119.914 -0.364 0.000 2.577 206 V HA 0.307 4.418 4.120 -0.015 0.000 0.303 206 V C -0.662 175.255 176.094 -0.296 0.000 1.042 206 V CA -0.808 61.329 62.300 -0.271 0.000 0.872 206 V CB 1.446 33.146 31.823 -0.204 0.000 0.998 206 V HN 0.777 nan 8.190 nan 0.000 0.423 207 M N 6.864 126.351 119.600 -0.189 0.000 2.146 207 M HA 0.527 4.998 4.480 -0.015 0.000 0.357 207 M C -1.185 175.065 176.300 -0.082 0.000 1.261 207 M CA 0.083 55.340 55.300 -0.071 0.000 1.106 207 M CB 0.654 33.260 32.600 0.010 0.000 1.612 207 M HN 0.582 nan 8.290 nan 0.000 0.470 208 L N 2.695 123.884 121.223 -0.057 0.000 2.333 208 L HA 0.459 4.790 4.340 -0.015 0.000 0.269 208 L C -0.542 176.309 176.870 -0.031 0.000 1.010 208 L CA -1.041 53.767 54.840 -0.054 0.000 0.818 208 L CB 1.884 43.929 42.059 -0.023 0.000 1.306 208 L HN 0.503 nan 8.230 nan 0.000 0.430 209 D N 1.002 121.386 120.400 -0.027 0.000 2.365 209 D HA 0.175 4.806 4.640 -0.015 0.000 0.237 209 D C 0.979 177.248 176.300 -0.051 0.000 1.190 209 D CA -0.067 53.911 54.000 -0.036 0.000 0.867 209 D CB 1.812 42.593 40.800 -0.031 0.000 1.050 209 D HN 0.640 nan 8.370 nan 0.000 0.491 210 G N 2.049 110.797 108.800 -0.087 0.000 2.598 210 G HA2 -0.156 3.795 3.960 -0.015 0.000 0.215 210 G HA3 -0.156 3.795 3.960 -0.015 0.000 0.215 210 G C 1.099 175.916 174.900 -0.137 0.000 1.131 210 G CA 0.662 45.669 45.100 -0.156 0.000 0.785 210 G HN 0.501 nan 8.290 nan 0.000 0.539 211 S N -0.041 115.609 115.700 -0.084 0.000 2.614 211 S HA 0.346 4.807 4.470 -0.015 0.000 0.230 211 S C 0.683 175.260 174.600 -0.038 0.000 0.952 211 S CA -0.708 57.458 58.200 -0.057 0.000 0.949 211 S CB 0.232 63.412 63.200 -0.034 0.000 0.786 211 S HN 0.129 nan 8.310 nan 0.000 0.478 212 R N 1.620 122.097 120.500 -0.038 0.000 2.457 212 R HA 0.341 4.672 4.340 -0.015 0.000 0.284 212 R C 1.314 177.600 176.300 -0.024 0.000 1.024 212 R CA 0.361 56.445 56.100 -0.028 0.000 1.025 212 R CB 1.011 31.295 30.300 -0.026 0.000 1.063 212 R HN 0.468 nan 8.270 nan 0.000 0.493 213 S N 1.219 116.908 115.700 -0.019 0.000 2.440 213 S HA -0.132 4.329 4.470 -0.015 0.000 0.238 213 S C 0.481 175.074 174.600 -0.013 0.000 1.010 213 S CA 1.158 59.350 58.200 -0.014 0.000 0.972 213 S CB 0.019 63.212 63.200 -0.012 0.000 0.774 213 S HN 0.472 nan 8.310 nan 0.000 0.501 214 K N 0.447 120.836 120.400 -0.018 0.000 2.621 214 K HA 0.450 4.761 4.320 -0.015 0.000 0.233 214 K C 0.196 176.793 176.600 -0.005 0.000 0.972 214 K CA -0.225 56.052 56.287 -0.017 0.000 0.988 214 K CB 1.117 33.589 32.500 -0.047 0.000 1.187 214 K HN 0.145 nan 8.250 nan 0.000 0.471 215 I N 1.331 121.916 120.570 0.025 0.000 2.127 215 I HA -0.196 3.965 4.170 -0.015 0.000 0.241 215 I C 0.839 177.029 176.117 0.122 0.000 1.075 215 I CA 1.471 62.799 61.300 0.046 0.000 1.334 215 I CB -0.022 38.004 38.000 0.043 0.000 1.040 215 I HN 0.369 nan 8.210 nan 0.000 0.405 216 F N 2.186 122.143 119.950 0.012 0.000 2.411 216 F HA 0.359 4.878 4.527 -0.014 0.000 0.352 216 F C -0.367 175.458 175.800 0.043 0.000 1.123 216 F CA -1.183 56.848 58.000 0.052 0.000 1.044 216 F CB 0.580 39.626 39.000 0.077 0.000 1.135 216 F HN -0.120 nan 8.300 nan 0.000 0.461 217 D N 6.484 126.500 120.400 -0.641 0.000 2.373 217 D HA 0.107 4.739 4.640 -0.015 0.000 0.227 217 D C 0.965 176.662 176.300 -1.004 0.000 1.091 217 D CA -0.130 53.497 54.000 -0.621 0.000 0.840 217 D CB 1.418 42.038 40.800 -0.301 0.000 1.060 217 D HN 0.775 nan 8.370 nan 0.000 0.502 218 K N 2.946 122.807 120.400 -0.900 0.000 2.127 218 K HA -0.173 4.139 4.320 -0.015 0.000 0.208 218 K C 0.222 176.624 176.600 -0.329 0.000 1.047 218 K CA 1.299 57.249 56.287 -0.562 0.000 0.927 218 K CB 0.263 32.666 32.500 -0.161 0.000 0.716 218 K HN 0.497 nan 8.250 nan 0.000 0.450 219 D N 0.832 121.072 120.400 -0.266 0.000 2.349 219 D HA -0.016 4.615 4.640 -0.015 0.000 0.214 219 D C 0.550 176.730 176.300 -0.199 0.000 1.063 219 D CA 0.105 54.002 54.000 -0.171 0.000 0.847 219 D CB 0.423 41.172 40.800 -0.084 0.000 0.933 219 D HN 0.251 nan 8.370 nan 0.000 0.513 220 S N -0.072 115.479 115.700 -0.248 0.000 2.587 220 S HA 0.003 4.464 4.470 -0.015 0.000 0.260 220 S C 1.550 176.027 174.600 -0.204 0.000 1.353 220 S CA -0.045 58.021 58.200 -0.223 0.000 0.995 220 S CB 1.262 64.365 63.200 -0.162 0.000 0.912 220 S HN -0.057 nan 8.310 nan 0.000 0.568 221 T N 0.969 115.394 114.554 -0.215 0.000 2.788 221 T HA -0.075 4.267 4.350 -0.015 0.000 0.268 221 T C 1.214 175.845 174.700 -0.116 0.000 1.044 221 T CA 1.546 63.533 62.100 -0.188 0.000 1.139 221 T CB -0.639 68.098 68.868 -0.219 0.000 0.867 221 T HN 0.607 nan 8.240 nan 0.000 0.454 222 F N 2.314 122.151 119.950 -0.188 0.000 2.091 222 F HA -0.054 4.464 4.527 -0.015 0.000 0.299 222 F C 2.346 178.158 175.800 0.021 0.000 1.103 222 F CA 1.443 59.380 58.000 -0.104 0.000 1.228 222 F CB -0.940 38.019 39.000 -0.070 0.000 0.984 222 F HN 0.156 nan 8.300 nan 0.000 0.477 223 G N -0.788 107.925 108.800 -0.145 0.000 2.404 223 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.215 223 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.215 223 G C 1.716 176.499 174.900 -0.196 0.000 1.174 223 G CA 1.210 46.248 45.100 -0.104 0.000 0.780 223 G HN 0.529 nan 8.290 nan 0.000 0.537 224 S N -0.526 115.024 115.700 -0.249 0.000 2.425 224 S HA 0.095 4.557 4.470 -0.015 0.000 0.225 224 S C 2.069 176.501 174.600 -0.279 0.000 1.024 224 S CA 1.185 59.178 58.200 -0.344 0.000 0.951 224 S CB 0.147 63.209 63.200 -0.232 0.000 0.796 224 S HN 0.112 nan 8.310 nan 0.000 0.498 225 V N 1.558 121.365 119.914 -0.179 0.000 2.743 225 V HA 0.132 4.243 4.120 -0.015 0.000 0.237 225 V C 2.548 178.586 176.094 -0.093 0.000 1.113 225 V CA 0.939 63.177 62.300 -0.103 0.000 1.141 225 V CB -0.491 31.290 31.823 -0.070 0.000 0.873 225 V HN 0.382 nan 8.190 nan 0.000 0.486 226 E N 0.424 120.522 120.200 -0.169 0.000 2.028 226 E HA -0.129 4.213 4.350 -0.015 0.000 0.190 226 E C 2.273 178.746 176.600 -0.212 0.000 0.984 226 E CA 1.325 57.627 56.400 -0.164 0.000 0.800 226 E CB -0.227 29.397 29.700 -0.126 0.000 0.758 226 E HN 0.330 nan 8.360 nan 0.000 0.448 227 V N 1.668 121.341 119.914 -0.403 0.000 2.282 227 V HA -0.285 3.827 4.120 -0.015 0.000 0.249 227 V C 2.132 178.184 176.094 -0.071 0.000 1.057 227 V CA 1.890 64.024 62.300 -0.277 0.000 1.032 227 V CB -0.701 30.945 31.823 -0.295 0.000 0.645 227 V HN 0.382 nan 8.190 nan 0.000 0.447 228 H N -0.470 118.502 119.070 -0.163 0.000 2.521 228 H HA -0.065 4.483 4.556 -0.014 0.000 0.286 228 H C 1.417 176.696 175.328 -0.082 0.000 1.034 228 H CA 1.365 57.353 56.048 -0.100 0.000 1.278 228 H CB 0.144 29.860 29.762 -0.076 0.000 1.386 228 H HN 0.488 nan 8.280 nan 0.000 0.567 229 N N 0.019 118.724 118.700 0.008 0.000 2.203 229 N HA 0.128 4.859 4.740 -0.015 0.000 0.207 229 N C -0.539 174.945 175.510 -0.044 0.000 1.130 229 N CA -0.135 52.905 53.050 -0.017 0.000 0.861 229 N CB 0.708 39.191 38.487 -0.006 0.000 1.005 229 N HN 0.074 nan 8.380 nan 0.000 0.507 230 L N 1.728 122.914 121.223 -0.062 0.000 2.418 230 L HA 0.107 4.438 4.340 -0.015 0.000 0.274 230 L C 0.181 177.011 176.870 -0.067 0.000 1.135 230 L CA -0.047 54.752 54.840 -0.069 0.000 0.870 230 L CB 0.436 42.451 42.059 -0.073 0.000 1.154 230 L HN 0.089 nan 8.230 nan 0.000 0.462 231 Q N 5.439 125.203 119.800 -0.060 0.000 2.294 231 Q HA 0.185 4.516 4.340 -0.015 0.000 0.257 231 Q C -1.652 174.318 176.000 -0.051 0.000 0.955 231 Q CA -1.821 53.950 55.803 -0.053 0.000 0.936 231 Q CB 1.420 30.130 28.738 -0.047 0.000 1.188 231 Q HN 0.355 nan 8.270 nan 0.000 0.420 232 P HA -0.132 nan 4.420 nan 0.000 0.222 232 P C 0.378 177.657 177.300 -0.036 0.000 1.147 232 P CA 0.997 64.071 63.100 -0.044 0.000 0.790 232 P CB 0.499 32.173 31.700 -0.044 0.000 0.780 233 E N -0.485 119.694 120.200 -0.034 0.000 2.268 233 E HA -0.112 4.229 4.350 -0.015 0.000 0.195 233 E C 1.753 178.335 176.600 -0.029 0.000 0.995 233 E CA 1.079 57.462 56.400 -0.029 0.000 0.836 233 E CB -0.303 29.380 29.700 -0.027 0.000 0.763 233 E HN 0.304 nan 8.360 nan 0.000 0.491 234 K N -0.571 119.808 120.400 -0.035 0.000 2.403 234 K HA 0.202 4.513 4.320 -0.015 0.000 0.199 234 K C -0.260 176.316 176.600 -0.040 0.000 1.199 234 K CA 0.117 56.382 56.287 -0.037 0.000 0.924 234 K CB 1.252 33.726 32.500 -0.044 0.000 1.137 234 K HN -0.126 nan 8.250 nan 0.000 0.510 235 V N 3.881 123.767 119.914 -0.046 0.000 2.383 235 V HA 0.061 4.172 4.120 -0.015 0.000 0.275 235 V C 0.898 176.967 176.094 -0.043 0.000 1.036 235 V CA -0.343 61.926 62.300 -0.051 0.000 0.889 235 V CB 1.503 33.290 31.823 -0.060 0.000 0.985 235 V HN 0.234 nan 8.190 nan 0.000 0.459 236 Q N 2.720 122.495 119.800 -0.042 0.000 2.089 236 Q HA 0.104 4.435 4.340 -0.015 0.000 0.195 236 Q C 0.309 176.286 176.000 -0.039 0.000 0.963 236 Q CA 0.816 56.599 55.803 -0.034 0.000 0.834 236 Q CB 0.084 28.805 28.738 -0.028 0.000 0.906 236 Q HN 0.674 nan 8.270 nan 0.000 0.452 237 T N 1.489 116.006 114.554 -0.062 0.000 2.952 237 T HA 0.486 4.828 4.350 -0.015 0.000 0.305 237 T C -1.377 173.250 174.700 -0.123 0.000 1.064 237 T CA -0.661 61.390 62.100 -0.082 0.000 1.008 237 T CB 1.981 70.785 68.868 -0.107 0.000 1.078 237 T HN 0.065 nan 8.240 nan 0.000 0.459 238 L N 2.943 124.112 121.223 -0.090 0.000 2.272 238 L HA 0.627 4.958 4.340 -0.015 0.000 0.289 238 L C -0.088 176.599 176.870 -0.304 0.000 1.032 238 L CA -0.276 54.491 54.840 -0.123 0.000 0.810 238 L CB 1.014 43.105 42.059 0.052 0.000 1.205 238 L HN 0.734 nan 8.230 nan 0.000 0.422 239 E N 4.600 124.551 120.200 -0.415 0.000 2.129 239 E HA 0.671 5.012 4.350 -0.015 0.000 0.268 239 E C -1.195 175.168 176.600 -0.393 0.000 0.900 239 E CA -0.823 55.300 56.400 -0.461 0.000 0.755 239 E CB 1.388 30.891 29.700 -0.329 0.000 1.117 239 E HN 0.828 nan 8.360 nan 0.000 0.410 240 A N 4.865 127.465 122.820 -0.367 0.000 2.331 240 A HA 0.366 4.678 4.320 -0.015 0.000 0.283 240 A C -1.189 176.428 177.584 0.054 0.000 1.142 240 A CA -0.574 51.376 52.037 -0.145 0.000 0.812 240 A CB 0.329 19.361 19.000 0.053 0.000 1.074 240 A HN 0.618 nan 8.150 nan 0.000 0.497 241 W N 3.067 124.297 121.300 -0.116 0.000 2.282 241 W HA 0.453 5.105 4.660 -0.014 0.000 0.322 241 W C -0.774 175.643 176.519 -0.169 0.000 1.011 241 W CA -1.193 56.045 57.345 -0.179 0.000 1.392 241 W CB 0.676 29.971 29.460 -0.273 0.000 1.215 241 W HN 0.332 nan 8.180 nan 0.000 0.394 242 V N 6.406 126.356 119.914 0.060 0.000 2.389 242 V HA 0.140 4.251 4.120 -0.015 0.000 0.264 242 V C 0.483 176.557 176.094 -0.034 0.000 1.049 242 V CA -0.514 61.781 62.300 -0.007 0.000 0.932 242 V CB 0.357 32.168 31.823 -0.021 0.000 1.011 242 V HN 0.128 nan 8.190 nan 0.000 0.475 243 I N 5.005 125.548 120.570 -0.045 0.000 2.337 243 I HA 0.271 4.432 4.170 -0.015 0.000 0.291 243 I C 0.408 176.519 176.117 -0.010 0.000 1.046 243 I CA -0.376 60.904 61.300 -0.033 0.000 1.324 243 I CB 0.106 38.080 38.000 -0.043 0.000 1.409 243 I HN 0.572 nan 8.210 nan 0.000 0.494 244 H N 4.139 123.132 119.070 -0.128 0.000 2.764 244 H HA 0.366 4.913 4.556 -0.014 0.000 0.341 244 H C 1.171 176.484 175.328 -0.025 0.000 1.072 244 H CA 0.315 56.324 56.048 -0.066 0.000 1.444 244 H CB 1.118 30.852 29.762 -0.047 0.000 1.458 244 H HN 0.774 nan 8.280 nan 0.000 0.572 245 G N 2.005 110.844 108.800 0.065 0.000 2.780 245 G HA2 0.145 4.096 3.960 -0.015 0.000 0.198 245 G HA3 0.145 4.096 3.960 -0.015 0.000 0.198 245 G C 1.075 176.005 174.900 0.049 0.000 1.067 245 G CA 0.402 45.527 45.100 0.043 0.000 0.765 245 G HN 0.803 nan 8.290 nan 0.000 0.581 246 G N -0.006 108.823 108.800 0.049 0.000 2.447 246 G HA2 0.363 4.314 3.960 -0.015 0.000 0.269 246 G HA3 0.363 4.314 3.960 -0.015 0.000 0.269 246 G C -0.240 174.699 174.900 0.065 0.000 1.455 246 G CA -0.663 44.465 45.100 0.047 0.000 1.061 246 G HN 0.319 nan 8.290 nan 0.000 0.545 247 R N -0.059 120.475 120.500 0.056 0.000 2.229 247 R HA 0.433 4.764 4.340 -0.015 0.000 0.328 247 R C -0.112 176.224 176.300 0.061 0.000 1.009 247 R CA 0.061 56.191 56.100 0.051 0.000 0.864 247 R CB 0.428 30.748 30.300 0.035 0.000 1.085 247 R HN 0.777 nan 8.270 nan 0.000 0.453 248 E N 1.654 121.890 120.200 0.060 0.000 8.995 248 E HA -0.250 4.091 4.350 -0.015 0.000 0.298 248 E C -1.460 175.172 176.600 0.054 0.000 1.447 248 E CA 1.286 57.712 56.400 0.044 0.000 2.523 248 E CB -0.192 29.523 29.700 0.025 0.000 1.154 248 E HN 0.850 nan 8.360 nan 0.000 0.427 249 D N 0.374 120.779 120.400 0.008 0.000 2.899 249 D HA 0.181 4.812 4.640 -0.015 0.000 0.254 249 D C -0.044 176.274 176.300 0.030 0.000 1.320 249 D CA 0.935 54.916 54.000 -0.031 0.000 0.929 249 D CB 0.602 41.361 40.800 -0.068 0.000 1.148 249 D HN 0.460 nan 8.370 nan 0.000 0.571 250 S N 1.732 117.495 115.700 0.105 0.000 2.721 250 S HA 0.682 5.143 4.470 -0.015 0.000 0.296 250 S C -0.026 174.743 174.600 0.282 0.000 1.093 250 S CA -1.029 57.319 58.200 0.247 0.000 0.959 250 S CB 0.726 64.213 63.200 0.478 0.000 1.301 250 S HN 0.440 nan 8.310 nan 0.000 0.550 251 R N 0.883 121.583 120.500 0.333 0.000 2.608 251 R HA 0.451 4.782 4.340 -0.015 0.000 0.255 251 R C -1.041 175.474 176.300 0.358 0.000 1.086 251 R CA -0.659 55.594 56.100 0.256 0.000 1.125 251 R CB 0.202 30.588 30.300 0.143 0.000 1.193 251 R HN 0.483 nan 8.270 nan 0.000 0.553 252 D N 0.906 121.443 120.400 0.229 0.000 2.435 252 D HA 0.070 4.701 4.640 -0.015 0.000 0.230 252 D C 0.392 176.768 176.300 0.127 0.000 1.215 252 D CA 0.116 54.235 54.000 0.200 0.000 0.947 252 D CB 0.293 41.181 40.800 0.146 0.000 1.048 252 D HN 0.436 nan 8.370 nan 0.000 0.512 253 L N 2.217 123.502 121.223 0.103 0.000 2.465 253 L HA -0.068 4.263 4.340 -0.015 0.000 0.224 253 L C 2.044 178.937 176.870 0.037 0.000 1.145 253 L CA 0.136 54.979 54.840 0.005 0.000 0.834 253 L CB -0.023 41.935 42.059 -0.169 0.000 0.944 253 L HN 0.504 nan 8.230 nan 0.000 0.451 254 c N -0.244 118.400 118.600 0.072 0.000 2.449 254 c HA -0.080 4.482 4.570 -0.015 0.000 0.283 254 c C 2.411 176.561 174.090 0.100 0.000 1.453 254 c CA 0.236 56.628 56.329 0.104 0.000 1.779 254 c CB -0.729 41.846 42.510 0.108 0.000 1.779 254 c HN 0.542 nan 8.230 nan 0.000 0.546 255 Q N 0.460 120.307 119.800 0.077 0.000 2.392 255 Q HA 0.103 4.434 4.340 -0.015 0.000 0.203 255 Q C 0.597 176.624 176.000 0.046 0.000 0.917 255 Q CA 0.271 56.111 55.803 0.062 0.000 0.939 255 Q CB -0.485 28.288 28.738 0.059 0.000 1.063 255 Q HN 0.694 nan 8.270 nan 0.000 0.516 256 D N 2.457 122.883 120.400 0.044 0.000 2.525 256 D HA -0.071 4.560 4.640 -0.015 0.000 0.235 256 D C -1.433 174.887 176.300 0.033 0.000 1.137 256 D CA -1.084 52.937 54.000 0.034 0.000 0.868 256 D CB 1.541 42.359 40.800 0.029 0.000 1.180 256 D HN -0.030 nan 8.370 nan 0.000 0.465 257 P HA -0.157 nan 4.420 nan 0.000 0.219 257 P C 1.334 178.659 177.300 0.041 0.000 1.146 257 P CA 1.388 64.503 63.100 0.026 0.000 0.808 257 P CB -0.164 31.550 31.700 0.024 0.000 0.779 258 T N -3.018 111.578 114.554 0.069 0.000 2.904 258 T HA -0.060 4.282 4.350 -0.015 0.000 0.267 258 T C 1.843 176.626 174.700 0.138 0.000 1.059 258 T CA 0.651 62.838 62.100 0.144 0.000 1.137 258 T CB -0.823 68.142 68.868 0.161 0.000 0.879 258 T HN -0.125 nan 8.240 nan 0.000 0.467 259 I N 1.367 121.972 120.570 0.059 0.000 2.353 259 I HA -0.006 4.155 4.170 -0.015 0.000 0.248 259 I C 2.510 178.526 176.117 -0.168 0.000 1.119 259 I CA 1.076 62.362 61.300 -0.022 0.000 1.417 259 I CB -0.880 37.163 38.000 0.072 0.000 1.078 259 I HN 0.250 nan 8.210 nan 0.000 0.421 260 K N 0.791 121.140 120.400 -0.086 0.000 2.097 260 K HA -0.187 4.124 4.320 -0.015 0.000 0.205 260 K C 1.900 178.406 176.600 -0.156 0.000 1.050 260 K CA 0.920 57.134 56.287 -0.121 0.000 0.938 260 K CB -0.287 32.186 32.500 -0.045 0.000 0.718 260 K HN 0.448 nan 8.250 nan 0.000 0.442 261 E N 0.936 121.087 120.200 -0.082 0.000 2.058 261 E HA -0.205 4.136 4.350 -0.015 0.000 0.194 261 E C 2.030 178.519 176.600 -0.185 0.000 0.997 261 E CA 0.855 57.230 56.400 -0.042 0.000 0.801 261 E CB -0.041 29.727 29.700 0.113 0.000 0.746 261 E HN 0.057 nan 8.360 nan 0.000 0.450 262 L N 1.872 122.858 121.223 -0.394 0.000 1.990 262 L HA -0.241 4.090 4.340 -0.015 0.000 0.213 262 L C 2.297 178.713 176.870 -0.757 0.000 1.072 262 L CA 2.445 56.787 54.840 -0.829 0.000 0.755 262 L CB -0.828 40.583 42.059 -1.080 0.000 0.889 262 L HN 0.248 nan 8.230 nan 0.000 0.432 263 E N -1.300 118.302 120.200 -0.997 0.000 2.097 263 E HA -0.283 4.058 4.350 -0.015 0.000 0.196 263 E C 2.268 178.636 176.600 -0.386 0.000 1.000 263 E CA 1.506 57.366 56.400 -0.900 0.000 0.804 263 E CB -0.237 29.021 29.700 -0.737 0.000 0.740 263 E HN 0.606 nan 8.360 nan 0.000 0.454 264 S N -0.091 115.439 115.700 -0.283 0.000 2.356 264 S HA -0.160 4.301 4.470 -0.015 0.000 0.223 264 S C 1.989 176.506 174.600 -0.139 0.000 1.032 264 S CA 1.357 59.463 58.200 -0.156 0.000 1.005 264 S CB -0.321 62.818 63.200 -0.102 0.000 0.867 264 S HN 0.342 nan 8.310 nan 0.000 0.449 265 I N 1.979 122.455 120.570 -0.156 0.000 2.127 265 I HA -0.209 3.952 4.170 -0.015 0.000 0.241 265 I C 2.340 178.370 176.117 -0.144 0.000 1.075 265 I CA 1.877 63.105 61.300 -0.120 0.000 1.334 265 I CB -0.491 37.464 38.000 -0.074 0.000 1.040 265 I HN 0.504 nan 8.210 nan 0.000 0.405 266 I N -2.328 118.135 120.570 -0.178 0.000 2.617 266 I HA -0.089 4.072 4.170 -0.015 0.000 0.256 266 I C 2.435 178.502 176.117 -0.083 0.000 1.167 266 I CA 0.979 62.205 61.300 -0.123 0.000 1.469 266 I CB -0.376 37.574 38.000 -0.083 0.000 1.098 266 I HN -0.021 nan 8.210 nan 0.000 0.436 267 S N 1.948 117.597 115.700 -0.086 0.000 2.353 267 S HA -0.172 4.289 4.470 -0.015 0.000 0.222 267 S C 1.925 176.492 174.600 -0.054 0.000 1.035 267 S CA 1.810 59.978 58.200 -0.053 0.000 1.025 267 S CB -0.370 62.797 63.200 -0.055 0.000 0.902 267 S HN 0.508 nan 8.310 nan 0.000 0.440 268 K N 0.511 120.870 120.400 -0.067 0.000 2.209 268 K HA 0.010 4.321 4.320 -0.015 0.000 0.204 268 K C 1.636 178.193 176.600 -0.071 0.000 1.048 268 K CA 0.656 56.905 56.287 -0.063 0.000 0.940 268 K CB -0.096 32.365 32.500 -0.065 0.000 0.729 268 K HN 0.071 nan 8.250 nan 0.000 0.451 269 R N 0.984 121.432 120.500 -0.087 0.000 2.323 269 R HA 0.010 4.341 4.340 -0.015 0.000 0.198 269 R C 0.298 176.559 176.300 -0.065 0.000 0.988 269 R CA 0.023 56.069 56.100 -0.091 0.000 1.041 269 R CB -1.320 28.909 30.300 -0.118 0.000 0.926 269 R HN 0.404 nan 8.270 nan 0.000 0.476 270 N N 0.307 118.977 118.700 -0.050 0.000 2.780 270 N HA -0.204 4.527 4.740 -0.015 0.000 0.248 270 N C -1.076 174.416 175.510 -0.029 0.000 1.102 270 N CA 0.291 53.320 53.050 -0.035 0.000 0.697 270 N CB -0.682 37.785 38.487 -0.033 0.000 1.028 270 N HN 0.198 nan 8.380 nan 0.000 0.554 271 I N 1.574 122.128 120.570 -0.027 0.000 2.433 271 I HA 0.196 4.357 4.170 -0.015 0.000 0.292 271 I C 0.547 176.673 176.117 0.016 0.000 1.001 271 I CA -0.635 60.656 61.300 -0.014 0.000 1.119 271 I CB 1.842 39.828 38.000 -0.024 0.000 1.289 271 I HN 0.049 nan 8.210 nan 0.000 0.438 272 Q N 3.987 123.798 119.800 0.020 0.000 2.394 272 Q HA 0.309 4.641 4.340 -0.015 0.000 0.248 272 Q C -1.175 174.886 176.000 0.102 0.000 0.992 272 Q CA 0.083 55.913 55.803 0.046 0.000 0.888 272 Q CB 1.364 30.109 28.738 0.012 0.000 1.257 272 Q HN 0.415 nan 8.270 nan 0.000 0.462 273 F N 0.562 120.482 119.950 -0.050 0.000 2.508 273 F HA 0.511 5.029 4.527 -0.014 0.000 0.325 273 F C -0.552 175.228 175.800 -0.033 0.000 1.090 273 F CA -0.466 57.501 58.000 -0.055 0.000 0.945 273 F CB 1.970 40.933 39.000 -0.062 0.000 1.156 273 F HN 0.443 nan 8.300 nan 0.000 0.463 274 S N 4.621 119.773 115.700 -0.913 0.000 2.569 274 S HA 0.760 5.221 4.470 -0.015 0.000 0.280 274 S C -1.687 172.380 174.600 -0.890 0.000 1.111 274 S CA -0.488 57.340 58.200 -0.621 0.000 0.887 274 S CB 1.293 64.320 63.200 -0.287 0.000 1.095 274 S HN 0.989 nan 8.310 nan 0.000 0.476 275 c N 3.291 121.663 118.600 -0.380 0.000 2.698 275 c HA 0.835 5.397 4.570 -0.015 0.000 0.309 275 c C -1.459 172.620 174.090 -0.018 0.000 1.186 275 c CA -0.407 55.815 56.329 -0.179 0.000 1.474 275 c CB 0.858 43.379 42.510 0.018 0.000 2.020 275 c HN 1.054 nan 8.230 nan 0.000 0.474 276 K N 3.503 123.929 120.400 0.043 0.000 2.464 276 K HA 0.463 4.774 4.320 -0.015 0.000 0.253 276 K C -0.857 175.703 176.600 -0.067 0.000 0.933 276 K CA -0.437 55.848 56.287 -0.004 0.000 0.801 276 K CB 1.467 33.948 32.500 -0.032 0.000 1.271 276 K HN 0.687 nan 8.250 nan 0.000 0.430 277 N N 2.483 121.090 118.700 -0.155 0.000 2.499 277 N HA 0.303 5.034 4.740 -0.015 0.000 0.281 277 N C -0.681 174.526 175.510 -0.506 0.000 1.098 277 N CA -0.020 52.818 53.050 -0.353 0.000 0.979 277 N CB 1.078 39.159 38.487 -0.676 0.000 1.121 277 N HN 0.389 nan 8.380 nan 0.000 0.466 278 I N 3.194 123.475 120.570 -0.482 0.000 2.428 278 I HA 0.129 4.290 4.170 -0.015 0.000 0.279 278 I C 0.215 176.070 176.117 -0.437 0.000 1.040 278 I CA -0.491 60.528 61.300 -0.469 0.000 1.171 278 I CB 0.560 38.217 38.000 -0.572 0.000 1.312 278 I HN 0.511 nan 8.210 nan 0.000 0.470 279 Y N 4.552 124.651 120.300 -0.335 0.000 2.220 279 Y HA 0.051 4.593 4.550 -0.014 0.000 0.291 279 Y C 0.914 176.733 175.900 -0.135 0.000 1.129 279 Y CA 0.798 58.653 58.100 -0.407 0.000 1.161 279 Y CB 0.088 38.328 38.460 -0.366 0.000 0.997 279 Y HN 0.347 nan 8.280 nan 0.000 0.522 280 R N 0.175 120.720 120.500 0.075 0.000 2.402 280 R HA 0.243 4.574 4.340 -0.015 0.000 0.290 280 R C -2.567 173.795 176.300 0.103 0.000 1.321 280 R CA -1.636 54.513 56.100 0.082 0.000 1.283 280 R CB 0.749 31.096 30.300 0.078 0.000 1.111 280 R HN 0.042 nan 8.270 nan 0.000 0.578 281 P HA -0.266 nan 4.420 nan 0.000 0.216 281 P C 0.357 177.776 177.300 0.198 0.000 1.157 281 P CA 1.713 64.899 63.100 0.144 0.000 0.880 281 P CB 0.207 31.962 31.700 0.091 0.000 0.791 282 D N -0.284 120.189 120.400 0.121 0.000 2.104 282 D HA -0.215 4.416 4.640 -0.015 0.000 0.194 282 D C 1.876 178.228 176.300 0.086 0.000 0.994 282 D CA 1.263 55.317 54.000 0.091 0.000 0.830 282 D CB -0.846 39.990 40.800 0.061 0.000 0.959 282 D HN 0.146 nan 8.370 nan 0.000 0.452 283 K N -0.629 119.826 120.400 0.092 0.000 2.057 283 K HA -0.152 4.159 4.320 -0.015 0.000 0.206 283 K C 1.946 178.603 176.600 0.095 0.000 1.050 283 K CA 0.826 57.158 56.287 0.075 0.000 0.935 283 K CB -0.352 32.188 32.500 0.066 0.000 0.715 283 K HN 0.142 nan 8.250 nan 0.000 0.439 284 F N 1.889 121.835 119.950 -0.007 0.000 2.063 284 F HA -0.277 4.242 4.527 -0.015 0.000 0.298 284 F C 1.663 177.475 175.800 0.019 0.000 1.109 284 F CA 1.706 59.697 58.000 -0.016 0.000 1.212 284 F CB -0.489 38.488 39.000 -0.038 0.000 0.973 284 F HN -0.008 nan 8.300 nan 0.000 0.480 285 L N -0.147 121.036 121.223 -0.067 0.000 2.079 285 L HA -0.242 4.089 4.340 -0.015 0.000 0.210 285 L C 2.661 179.436 176.870 -0.158 0.000 1.081 285 L CA 1.424 56.172 54.840 -0.153 0.000 0.752 285 L CB -0.773 41.300 42.059 0.023 0.000 0.896 285 L HN 0.293 nan 8.230 nan 0.000 0.433 286 Q N -0.308 119.440 119.800 -0.087 0.000 2.079 286 Q HA -0.188 4.143 4.340 -0.015 0.000 0.200 286 Q C 2.407 178.344 176.000 -0.105 0.000 0.974 286 Q CA 1.928 57.685 55.803 -0.075 0.000 0.840 286 Q CB -0.540 28.177 28.738 -0.035 0.000 0.898 286 Q HN 0.551 nan 8.270 nan 0.000 0.430 287 c N -0.400 118.128 118.600 -0.121 0.000 2.425 287 c HA -0.083 4.479 4.570 -0.015 0.000 0.277 287 c C 2.779 176.760 174.090 -0.181 0.000 1.280 287 c CA 0.765 57.018 56.329 -0.126 0.000 1.744 287 c CB -1.027 41.423 42.510 -0.098 0.000 1.989 287 c HN 0.296 nan 8.230 nan 0.000 0.491 288 V N 0.687 120.426 119.914 -0.292 0.000 2.515 288 V HA -0.192 3.919 4.120 -0.015 0.000 0.250 288 V C 2.367 178.327 176.094 -0.224 0.000 1.058 288 V CA 1.768 63.882 62.300 -0.310 0.000 1.064 288 V CB -0.560 30.982 31.823 -0.468 0.000 0.675 288 V HN 0.552 nan 8.190 nan 0.000 0.461 289 K N 0.184 120.474 120.400 -0.182 0.000 2.103 289 K HA 0.000 4.311 4.320 -0.015 0.000 0.204 289 K C 0.824 177.364 176.600 -0.100 0.000 1.052 289 K CA 0.820 57.029 56.287 -0.130 0.000 0.945 289 K CB 0.024 32.464 32.500 -0.101 0.000 0.722 289 K HN 0.390 nan 8.250 nan 0.000 0.443 290 N N 0.862 119.506 118.700 -0.093 0.000 2.904 290 N HA 0.138 4.869 4.740 -0.015 0.000 0.257 290 N C -2.410 173.061 175.510 -0.065 0.000 1.363 290 N CA -1.171 51.838 53.050 -0.068 0.000 0.856 290 N CB 1.433 39.888 38.487 -0.054 0.000 1.166 290 N HN -0.128 nan 8.380 nan 0.000 0.499 291 P HA -0.249 nan 4.420 nan 0.000 0.227 291 P C 0.765 178.038 177.300 -0.044 0.000 0.791 291 P CA 1.828 64.894 63.100 -0.057 0.000 1.075 291 P CB 0.481 32.154 31.700 -0.044 0.000 0.728 292 E N -3.094 117.087 120.200 -0.032 0.000 2.465 292 E HA 0.022 4.363 4.350 -0.015 0.000 0.209 292 E C 1.341 177.929 176.600 -0.021 0.000 0.951 292 E CA 0.061 56.447 56.400 -0.023 0.000 0.997 292 E CB -0.360 29.331 29.700 -0.015 0.000 1.025 292 E HN 0.219 nan 8.360 nan 0.000 0.500 293 D N 0.544 120.930 120.400 -0.023 0.000 2.098 293 D HA -0.090 4.541 4.640 -0.015 0.000 0.207 293 D C 0.166 176.455 176.300 -0.018 0.000 0.979 293 D CA 1.332 55.320 54.000 -0.019 0.000 0.878 293 D CB 0.023 40.811 40.800 -0.020 0.000 1.028 293 D HN 0.050 nan 8.370 nan 0.000 0.452 294 S N -0.123 115.565 115.700 -0.021 0.000 2.686 294 S HA 0.232 4.693 4.470 -0.015 0.000 0.324 294 S C 0.367 174.958 174.600 -0.015 0.000 1.172 294 S CA 0.349 58.539 58.200 -0.017 0.000 1.127 294 S CB -0.423 62.766 63.200 -0.019 0.000 1.338 294 S HN 0.626 nan 8.310 nan 0.000 0.547 295 S N -0.108 115.585 115.700 -0.012 0.000 3.533 295 S HA -0.227 4.234 4.470 -0.015 0.000 0.347 295 S C 0.457 175.052 174.600 -0.008 0.000 1.101 295 S CA 0.504 58.698 58.200 -0.010 0.000 1.009 295 S CB -3.002 60.192 63.200 -0.009 0.000 0.916 295 S HN 0.820 nan 8.310 nan 0.000 0.496 296 c N 0.000 118.594 118.600 -0.009 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.015 0.000 0.325 296 c CA 0.000 56.326 56.329 -0.006 0.000 1.963 296 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568