REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2i67_1_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 LQCVKNPE 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 0.000 176.270 176.300 -0.049 0.000 0.893 45 R CA 0.000 56.021 56.100 -0.131 0.000 0.921 45 R CB 0.000 30.079 30.300 -0.369 0.000 0.687 46 W N 1.850 123.147 121.300 -0.004 0.000 3.278 46 W HA 0.470 5.133 4.660 0.006 0.000 0.308 46 W C -0.437 176.077 176.519 -0.010 0.000 1.253 46 W CA -0.549 56.794 57.345 -0.003 0.000 1.759 46 W CB 0.421 29.880 29.460 -0.003 0.000 1.093 46 W HN 0.079 nan 8.180 nan 0.000 0.648 47 R N 2.220 122.470 120.500 -0.418 0.000 2.387 47 R HA 0.329 4.674 4.340 0.008 0.000 0.314 47 R C -0.217 175.965 176.300 -0.196 0.000 0.958 47 R CA -0.584 55.347 56.100 -0.281 0.000 0.846 47 R CB 1.711 31.745 30.300 -0.442 0.000 1.147 47 R HN 0.140 nan 8.270 nan 0.000 0.447 48 Q N 0.430 120.165 119.800 -0.109 0.000 2.214 48 Q HA 0.218 4.563 4.340 0.008 0.000 0.251 48 Q C 0.452 176.333 176.000 -0.198 0.000 0.936 48 Q CA -0.408 55.329 55.803 -0.110 0.000 0.894 48 Q CB 1.820 30.543 28.738 -0.026 0.000 1.252 48 Q HN 0.524 nan 8.270 nan 0.000 0.448 49 T N 0.279 114.639 114.554 -0.323 0.000 2.937 49 T HA -0.011 4.344 4.350 0.008 0.000 0.260 49 T C -0.205 174.055 174.700 -0.733 0.000 1.051 49 T CA 0.989 62.680 62.100 -0.682 0.000 1.141 49 T CB 0.095 68.320 68.868 -1.072 0.000 0.879 49 T HN 0.446 nan 8.240 nan 0.000 0.459 50 W N -0.396 120.890 121.300 -0.024 0.000 2.894 50 W HA 0.524 5.188 4.660 0.007 0.000 0.345 50 W C 1.173 177.686 176.519 -0.010 0.000 1.152 50 W CA -0.958 56.375 57.345 -0.020 0.000 1.089 50 W CB 1.133 30.575 29.460 -0.030 0.000 1.454 50 W HN -0.315 nan 8.180 nan 0.000 0.589 51 S N -0.030 115.841 115.700 0.284 0.000 2.486 51 S HA 0.147 4.622 4.470 0.008 0.000 0.220 51 S C 0.671 175.342 174.600 0.120 0.000 1.011 51 S CA 0.243 58.534 58.200 0.152 0.000 0.921 51 S CB -0.100 63.172 63.200 0.120 0.000 0.785 51 S HN 0.542 nan 8.310 nan 0.000 0.517 52 G N 2.058 110.932 108.800 0.123 0.000 2.502 52 G HA2 0.519 4.484 3.960 0.008 0.000 0.305 52 G HA3 0.519 4.484 3.960 0.008 0.000 0.305 52 G C -3.071 171.866 174.900 0.062 0.000 1.190 52 G CA -1.627 43.512 45.100 0.065 0.000 0.933 52 G HN 0.048 nan 8.290 nan 0.000 0.503 53 P HA 0.184 nan 4.420 nan 0.000 0.267 53 P C 0.704 178.017 177.300 0.021 0.000 1.200 53 P CA 0.127 63.249 63.100 0.038 0.000 0.772 53 P CB 0.763 32.480 31.700 0.028 0.000 0.855 54 G N 1.244 110.073 108.800 0.048 0.000 2.588 54 G HA2 0.222 4.187 3.960 0.008 0.000 0.278 54 G HA3 0.222 4.187 3.960 0.008 0.000 0.278 54 G C -0.483 174.414 174.900 -0.005 0.000 1.307 54 G CA -0.363 44.758 45.100 0.036 0.000 1.016 54 G HN 0.394 nan 8.290 nan 0.000 0.503 55 T N 1.167 115.678 114.554 -0.071 0.000 2.908 55 T HA 0.193 4.548 4.350 0.008 0.000 0.301 55 T C 0.853 175.609 174.700 0.092 0.000 1.019 55 T CA 0.360 62.368 62.100 -0.153 0.000 1.152 55 T CB 0.163 68.775 68.868 -0.428 0.000 0.966 55 T HN 0.494 nan 8.240 nan 0.000 0.540 56 T N 4.579 119.190 114.554 0.095 0.000 2.933 56 T HA 0.058 4.412 4.350 0.008 0.000 0.306 56 T C 0.835 175.736 174.700 0.335 0.000 1.045 56 T CA -0.217 62.012 62.100 0.215 0.000 1.143 56 T CB 0.121 69.139 68.868 0.250 0.000 1.003 56 T HN 0.624 nan 8.240 nan 0.000 0.540 57 K N 2.847 123.393 120.400 0.243 0.000 2.489 57 K HA 0.070 4.395 4.320 0.008 0.000 0.278 57 K C 0.198 176.899 176.600 0.169 0.000 1.000 57 K CA -0.207 56.184 56.287 0.172 0.000 1.012 57 K CB 0.295 32.829 32.500 0.056 0.000 0.903 57 K HN 0.630 nan 8.250 nan 0.000 0.485 58 R N 0.910 121.486 120.500 0.126 0.000 3.641 58 R HA -0.235 4.110 4.340 0.008 0.000 0.286 58 R C 0.569 176.923 176.300 0.089 0.000 1.153 58 R CA 0.624 56.764 56.100 0.066 0.000 0.775 58 R CB -2.266 28.026 30.300 -0.013 0.000 1.215 58 R HN 0.781 nan 8.270 nan 0.000 0.474 59 F N 1.639 121.642 119.950 0.088 0.000 2.063 59 F HA -0.181 4.351 4.527 0.008 0.000 0.298 59 F C -0.694 174.919 175.800 -0.312 0.000 1.105 59 F CA 2.094 60.073 58.000 -0.035 0.000 1.215 59 F CB -0.798 38.247 39.000 0.076 0.000 0.972 59 F HN 0.030 nan 8.300 nan 0.000 0.483 60 P HA -0.163 nan 4.420 nan 0.000 0.215 60 P C 1.317 178.038 177.300 -0.965 0.000 1.157 60 P CA 2.266 64.640 63.100 -1.210 0.000 0.868 60 P CB -0.060 31.283 31.700 -0.596 0.000 0.788 61 E N -1.160 118.743 120.200 -0.494 0.000 2.118 61 E HA -0.133 4.222 4.350 0.008 0.000 0.195 61 E C 1.957 178.358 176.600 -0.332 0.000 0.992 61 E CA 1.640 57.833 56.400 -0.346 0.000 0.804 61 E CB -1.164 28.421 29.700 -0.191 0.000 0.741 61 E HN 0.230 nan 8.360 nan 0.000 0.458 62 T N 0.076 114.426 114.554 -0.339 0.000 2.737 62 T HA -0.102 4.253 4.350 0.008 0.000 0.265 62 T C 2.033 176.530 174.700 -0.338 0.000 1.038 62 T CA 1.145 63.086 62.100 -0.265 0.000 1.144 62 T CB -0.293 68.470 68.868 -0.176 0.000 0.866 62 T HN -0.033 nan 8.240 nan 0.000 0.434 63 V N 1.680 121.236 119.914 -0.597 0.000 2.287 63 V HA -0.139 3.986 4.120 0.008 0.000 0.248 63 V C 2.442 178.359 176.094 -0.295 0.000 1.053 63 V CA 1.440 63.431 62.300 -0.515 0.000 1.027 63 V CB -0.721 30.620 31.823 -0.804 0.000 0.646 63 V HN 0.311 nan 8.190 nan 0.000 0.447 64 L N 0.669 121.653 121.223 -0.398 0.000 2.042 64 L HA -0.132 4.213 4.340 0.008 0.000 0.210 64 L C 2.401 179.205 176.870 -0.110 0.000 1.076 64 L CA 2.438 57.144 54.840 -0.223 0.000 0.749 64 L CB -0.850 41.030 42.059 -0.299 0.000 0.893 64 L HN 0.244 nan 8.230 nan 0.000 0.432 65 A N -0.854 121.892 122.820 -0.123 0.000 1.929 65 A HA -0.149 4.176 4.320 0.008 0.000 0.216 65 A C 2.398 180.005 177.584 0.038 0.000 1.176 65 A CA 1.358 53.368 52.037 -0.045 0.000 0.628 65 A CB -0.453 18.511 19.000 -0.059 0.000 0.816 65 A HN 0.466 nan 8.150 nan 0.000 0.444 66 R N -1.155 119.373 120.500 0.047 0.000 2.081 66 R HA -0.146 4.199 4.340 0.008 0.000 0.235 66 R C 2.376 178.852 176.300 0.294 0.000 1.131 66 R CA 1.406 57.643 56.100 0.228 0.000 0.960 66 R CB -0.901 29.479 30.300 0.133 0.000 0.856 66 R HN 0.655 nan 8.270 nan 0.000 0.436 67 c N 0.424 119.113 118.600 0.149 0.000 2.413 67 c HA -0.111 4.464 4.570 0.008 0.000 0.277 67 c C 2.643 176.807 174.090 0.123 0.000 1.228 67 c CA 0.896 57.302 56.329 0.128 0.000 1.731 67 c CB -0.820 41.737 42.510 0.078 0.000 2.042 67 c HN 0.313 nan 8.230 nan 0.000 0.468 68 V N 1.242 121.204 119.914 0.079 0.000 2.278 68 V HA -0.289 3.835 4.120 0.008 0.000 0.251 68 V C 2.647 178.786 176.094 0.075 0.000 1.062 68 V CA 2.596 64.931 62.300 0.059 0.000 1.038 68 V CB -0.878 30.963 31.823 0.031 0.000 0.646 68 V HN 0.627 nan 8.190 nan 0.000 0.447 69 K N -1.297 119.169 120.400 0.110 0.000 2.057 69 K HA -0.222 4.103 4.320 0.008 0.000 0.206 69 K C 2.240 178.875 176.600 0.058 0.000 1.050 69 K CA 1.817 58.165 56.287 0.102 0.000 0.935 69 K CB -0.290 32.314 32.500 0.173 0.000 0.715 69 K HN 0.551 nan 8.250 nan 0.000 0.439 70 Y N 1.536 121.799 120.300 -0.061 0.000 2.181 70 Y HA -0.248 4.307 4.550 0.008 0.000 0.288 70 Y C 2.463 178.354 175.900 -0.014 0.000 1.146 70 Y CA 2.378 60.363 58.100 -0.191 0.000 1.164 70 Y CB -0.415 37.831 38.460 -0.358 0.000 0.982 70 Y HN 0.266 nan 8.280 nan 0.000 0.515 71 T N -1.495 113.139 114.554 0.135 0.000 2.867 71 T HA -0.221 4.134 4.350 0.008 0.000 0.268 71 T C 1.557 176.255 174.700 -0.003 0.000 1.057 71 T CA 1.380 63.520 62.100 0.068 0.000 1.136 71 T CB -0.602 68.295 68.868 0.047 0.000 0.874 71 T HN 0.722 nan 8.240 nan 0.000 0.466 72 E N 0.988 121.178 120.200 -0.016 0.000 2.208 72 E HA -0.013 4.342 4.350 0.008 0.000 0.193 72 E C 2.133 178.672 176.600 -0.101 0.000 0.988 72 E CA 0.704 57.078 56.400 -0.042 0.000 0.828 72 E CB -0.557 29.129 29.700 -0.023 0.000 0.763 72 E HN 0.551 nan 8.360 nan 0.000 0.478 73 I N 0.439 120.912 120.570 -0.163 0.000 2.406 73 I HA -0.110 4.065 4.170 0.008 0.000 0.249 73 I C 0.475 176.302 176.117 -0.484 0.000 1.122 73 I CA 0.771 61.880 61.300 -0.318 0.000 1.431 73 I CB -0.016 37.755 38.000 -0.381 0.000 1.087 73 I HN 0.066 nan 8.210 nan 0.000 0.424 74 H N 0.435 119.312 119.070 -0.321 0.000 2.673 74 H HA 0.199 4.760 4.556 0.008 0.000 0.293 74 H C -1.856 173.408 175.328 -0.107 0.000 1.065 74 H CA -1.809 54.088 56.048 -0.253 0.000 1.236 74 H CB 0.752 30.257 29.762 -0.427 0.000 1.389 74 H HN -0.103 nan 8.280 nan 0.000 0.481 75 P HA -0.182 nan 4.420 nan 0.000 0.216 75 P C 0.844 178.196 177.300 0.087 0.000 1.150 75 P CA 1.153 64.273 63.100 0.034 0.000 0.837 75 P CB 0.428 32.139 31.700 0.018 0.000 0.786 76 E N -1.136 119.138 120.200 0.123 0.000 2.267 76 E HA -0.118 4.237 4.350 0.008 0.000 0.197 76 E C 1.249 177.971 176.600 0.204 0.000 0.998 76 E CA 1.052 57.554 56.400 0.169 0.000 0.830 76 E CB -0.645 29.160 29.700 0.175 0.000 0.751 76 E HN 0.259 nan 8.360 nan 0.000 0.491 77 M N -0.350 119.306 119.600 0.093 0.000 2.496 77 M HA 0.226 4.711 4.480 0.008 0.000 0.330 77 M C 0.781 176.927 176.300 -0.256 0.000 1.133 77 M CA 0.148 55.368 55.300 -0.133 0.000 0.964 77 M CB 0.423 33.064 32.600 0.068 0.000 1.401 77 M HN 0.008 nan 8.290 nan 0.000 0.520 78 R N 0.329 120.777 120.500 -0.086 0.000 2.276 78 R HA -0.040 4.305 4.340 0.008 0.000 0.203 78 R C 1.904 178.193 176.300 -0.018 0.000 1.017 78 R CA 0.760 56.838 56.100 -0.036 0.000 1.010 78 R CB -0.218 30.096 30.300 0.024 0.000 0.900 78 R HN 0.602 nan 8.270 nan 0.000 0.469 79 H N -0.669 118.432 119.070 0.053 0.000 2.457 79 H HA 0.043 4.604 4.556 0.008 0.000 0.294 79 H C 0.527 175.883 175.328 0.047 0.000 1.064 79 H CA 0.222 56.296 56.048 0.044 0.000 1.330 79 H CB -0.470 29.316 29.762 0.040 0.000 1.395 79 H HN -0.175 nan 8.280 nan 0.000 0.541 80 V N 3.436 123.173 119.914 -0.295 0.000 2.557 80 V HA -0.113 4.012 4.120 0.008 0.000 0.301 80 V C 0.483 176.577 176.094 -0.000 0.000 1.026 80 V CA 0.401 62.634 62.300 -0.112 0.000 1.137 80 V CB 0.741 32.464 31.823 -0.167 0.000 0.917 80 V HN 0.375 nan 8.190 nan 0.000 0.484 81 D N 4.350 124.778 120.400 0.046 0.000 2.380 81 D HA 0.133 4.778 4.640 0.008 0.000 0.230 81 D C 0.873 177.209 176.300 0.060 0.000 1.154 81 D CA -0.278 53.753 54.000 0.051 0.000 0.859 81 D CB 1.120 41.955 40.800 0.058 0.000 1.045 81 D HN 0.580 nan 8.370 nan 0.000 0.495 82 c N 2.964 121.598 118.600 0.057 0.000 2.419 82 c HA -0.120 4.455 4.570 0.008 0.000 0.281 82 c C 2.369 176.529 174.090 0.117 0.000 1.336 82 c CA 0.403 56.778 56.329 0.076 0.000 1.770 82 c CB -0.683 41.859 42.510 0.055 0.000 1.929 82 c HN 0.690 nan 8.230 nan 0.000 0.509 83 Q N 1.450 121.312 119.800 0.104 0.000 2.084 83 Q HA -0.127 4.218 4.340 0.008 0.000 0.202 83 Q C 2.270 178.355 176.000 0.142 0.000 0.978 83 Q CA 2.210 58.098 55.803 0.141 0.000 0.844 83 Q CB -0.366 28.431 28.738 0.098 0.000 0.898 83 Q HN 0.598 nan 8.270 nan 0.000 0.426 84 S N -0.875 114.880 115.700 0.093 0.000 2.368 84 S HA -0.117 4.358 4.470 0.008 0.000 0.225 84 S C 1.906 176.551 174.600 0.075 0.000 1.030 84 S CA 1.184 59.423 58.200 0.065 0.000 0.999 84 S CB -0.367 62.865 63.200 0.053 0.000 0.844 84 S HN 0.261 nan 8.310 nan 0.000 0.459 85 V N 1.319 121.300 119.914 0.110 0.000 2.295 85 V HA -0.195 3.929 4.120 0.008 0.000 0.246 85 V C 1.924 178.149 176.094 0.218 0.000 1.049 85 V CA 1.665 64.046 62.300 0.135 0.000 1.024 85 V CB -0.713 31.187 31.823 0.129 0.000 0.648 85 V HN 0.726 nan 8.190 nan 0.000 0.447 86 W N 1.256 122.585 121.300 0.047 0.000 2.335 86 W HA -0.234 4.430 4.660 0.008 0.000 0.311 86 W C 2.151 178.697 176.519 0.044 0.000 1.213 86 W CA 1.935 59.295 57.345 0.025 0.000 1.274 86 W CB -0.216 29.212 29.460 -0.052 0.000 1.148 86 W HN 0.345 nan 8.180 nan 0.000 0.498 87 D N 0.655 120.940 120.400 -0.191 0.000 2.104 87 D HA -0.186 4.459 4.640 0.008 0.000 0.194 87 D C 2.345 178.483 176.300 -0.270 0.000 0.994 87 D CA 2.203 56.018 54.000 -0.309 0.000 0.830 87 D CB -0.903 39.828 40.800 -0.115 0.000 0.959 87 D HN 0.211 nan 8.370 nan 0.000 0.452 88 A N 0.287 123.039 122.820 -0.114 0.000 1.902 88 A HA -0.168 4.157 4.320 0.008 0.000 0.217 88 A C 2.091 179.660 177.584 -0.026 0.000 1.181 88 A CA 0.869 52.870 52.037 -0.061 0.000 0.623 88 A CB -0.846 18.154 19.000 0.001 0.000 0.818 88 A HN 0.166 nan 8.150 nan 0.000 0.443 89 F N 0.696 120.546 119.950 -0.168 0.000 2.075 89 F HA -0.122 4.410 4.527 0.009 0.000 0.297 89 F C 2.206 177.865 175.800 -0.237 0.000 1.113 89 F CA 1.922 59.868 58.000 -0.089 0.000 1.218 89 F CB -0.572 38.397 39.000 -0.053 0.000 0.984 89 F HN 0.235 nan 8.300 nan 0.000 0.472 90 K N -0.272 119.815 120.400 -0.521 0.000 2.063 90 K HA -0.150 4.175 4.320 0.008 0.000 0.208 90 K C 2.310 178.483 176.600 -0.712 0.000 1.048 90 K CA 1.496 57.218 56.287 -0.940 0.000 0.928 90 K CB -0.884 30.836 32.500 -1.299 0.000 0.713 90 K HN 0.391 nan 8.250 nan 0.000 0.442 91 G N 0.211 108.751 108.800 -0.433 0.000 2.450 91 G HA2 -0.270 3.695 3.960 0.008 0.000 0.220 91 G HA3 -0.270 3.695 3.960 0.008 0.000 0.220 91 G C 1.498 176.253 174.900 -0.242 0.000 1.130 91 G CA 0.922 45.842 45.100 -0.300 0.000 0.760 91 G HN 0.444 nan 8.290 nan 0.000 0.557 92 A N 0.425 123.127 122.820 -0.197 0.000 1.972 92 A HA 0.169 4.494 4.320 0.008 0.000 0.219 92 A C 1.953 179.474 177.584 -0.106 0.000 1.169 92 A CA 1.729 53.613 52.037 -0.256 0.000 0.635 92 A CB -0.349 18.293 19.000 -0.597 0.000 0.810 92 A HN 0.935 nan 8.150 nan 0.000 0.446 93 F N -3.248 116.651 119.950 -0.086 0.000 2.876 93 F HA 0.488 5.020 4.527 0.008 0.000 0.344 93 F C 0.066 175.878 175.800 0.020 0.000 1.029 93 F CA -1.226 56.784 58.000 0.017 0.000 1.154 93 F CB 0.253 39.373 39.000 0.200 0.000 1.040 93 F HN -0.168 nan 8.300 nan 0.000 0.576 94 I N 2.293 122.480 120.570 -0.639 0.000 2.696 94 I HA 0.085 4.260 4.170 0.008 0.000 0.284 94 I C 1.128 177.138 176.117 -0.178 0.000 1.129 94 I CA 0.263 61.315 61.300 -0.413 0.000 1.410 94 I CB 0.547 38.241 38.000 -0.510 0.000 1.399 94 I HN 0.419 nan 8.210 nan 0.000 0.579 95 S N 2.896 118.533 115.700 -0.105 0.000 3.587 95 S HA -0.202 4.273 4.470 0.008 0.000 0.337 95 S C 0.081 174.634 174.600 -0.078 0.000 1.119 95 S CA 0.892 59.021 58.200 -0.118 0.000 0.976 95 S CB -1.129 61.974 63.200 -0.162 0.000 0.922 95 S HN 0.657 nan 8.310 nan 0.000 0.503 96 K N 0.528 120.964 120.400 0.061 0.000 2.426 96 K HA 0.356 4.681 4.320 0.008 0.000 0.251 96 K C -0.329 176.463 176.600 0.320 0.000 0.941 96 K CA -0.905 55.505 56.287 0.204 0.000 0.808 96 K CB 1.175 33.760 32.500 0.141 0.000 1.265 96 K HN 0.264 nan 8.250 nan 0.000 0.432 97 H N 4.334 123.630 119.070 0.376 0.000 2.929 97 H HA 0.050 4.611 4.556 0.009 0.000 0.317 97 H C -1.868 173.554 175.328 0.156 0.000 1.031 97 H CA -1.176 55.035 56.048 0.271 0.000 1.466 97 H CB 1.141 30.984 29.762 0.136 0.000 1.482 97 H HN 0.297 nan 8.280 nan 0.000 0.561 98 P HA 0.028 nan 4.420 nan 0.000 0.247 98 P C 0.492 177.757 177.300 -0.058 0.000 1.225 98 P CA 0.383 63.447 63.100 -0.059 0.000 0.768 98 P CB -0.191 31.332 31.700 -0.295 0.000 1.020 99 c N -1.155 117.611 118.600 0.276 0.000 3.183 99 c HA 0.261 4.836 4.570 0.008 0.000 0.285 99 c C 1.174 175.322 174.090 0.095 0.000 1.313 99 c CA -0.035 56.377 56.329 0.137 0.000 1.711 99 c CB -0.572 42.041 42.510 0.173 0.000 2.135 99 c HN 0.186 nan 8.230 nan 0.000 0.651 100 D N 0.591 121.078 120.400 0.145 0.000 2.479 100 D HA 0.209 4.854 4.640 0.008 0.000 0.218 100 D C 0.436 176.793 176.300 0.095 0.000 1.177 100 D CA 0.085 54.134 54.000 0.082 0.000 0.830 100 D CB 0.313 41.151 40.800 0.063 0.000 1.014 100 D HN 0.245 nan 8.370 nan 0.000 0.503 101 I N 2.017 122.654 120.570 0.111 0.000 2.692 101 I HA 0.089 4.264 4.170 0.008 0.000 0.284 101 I C 1.300 177.488 176.117 0.118 0.000 1.159 101 I CA 0.328 61.699 61.300 0.119 0.000 1.423 101 I CB 0.402 38.501 38.000 0.165 0.000 1.380 101 I HN -0.077 nan 8.210 nan 0.000 0.580 102 T N 0.515 115.134 114.554 0.110 0.000 2.887 102 T HA 0.324 4.679 4.350 0.008 0.000 0.292 102 T C 0.755 175.551 174.700 0.160 0.000 1.087 102 T CA -0.736 61.431 62.100 0.112 0.000 1.009 102 T CB 2.063 70.972 68.868 0.069 0.000 1.203 102 T HN 0.667 nan 8.240 nan 0.000 0.518 103 E N 0.225 120.509 120.200 0.141 0.000 2.118 103 E HA -0.254 4.101 4.350 0.008 0.000 0.195 103 E C 1.760 178.439 176.600 0.131 0.000 0.992 103 E CA 1.653 58.145 56.400 0.154 0.000 0.804 103 E CB -0.083 29.665 29.700 0.080 0.000 0.741 103 E HN 0.789 nan 8.360 nan 0.000 0.458 104 E N 0.231 120.477 120.200 0.077 0.000 2.118 104 E HA -0.252 4.103 4.350 0.008 0.000 0.195 104 E C 1.416 178.031 176.600 0.025 0.000 0.992 104 E CA 1.462 57.889 56.400 0.045 0.000 0.804 104 E CB -0.066 29.650 29.700 0.027 0.000 0.741 104 E HN 0.360 nan 8.360 nan 0.000 0.458 105 D N -0.504 119.896 120.400 0.001 0.000 2.182 105 D HA -0.181 4.464 4.640 0.008 0.000 0.201 105 D C 1.151 177.337 176.300 -0.190 0.000 0.986 105 D CA 1.127 55.057 54.000 -0.116 0.000 0.847 105 D CB -0.158 40.525 40.800 -0.196 0.000 0.942 105 D HN 0.423 nan 8.370 nan 0.000 0.467 106 Y N 0.377 120.705 120.300 0.047 0.000 2.457 106 Y HA 0.033 4.588 4.550 0.008 0.000 0.263 106 Y C 2.213 178.101 175.900 -0.020 0.000 1.164 106 Y CA -0.261 57.852 58.100 0.020 0.000 1.274 106 Y CB 0.431 38.903 38.460 0.019 0.000 1.097 106 Y HN -0.214 nan 8.280 nan 0.000 0.523 107 Q N 0.497 120.356 119.800 0.098 0.000 2.061 107 Q HA -0.150 4.195 4.340 0.008 0.000 0.204 107 Q C -0.592 175.428 176.000 0.032 0.000 0.984 107 Q CA 1.624 57.457 55.803 0.051 0.000 0.846 107 Q CB -1.819 26.937 28.738 0.030 0.000 0.902 107 Q HN 0.366 nan 8.270 nan 0.000 0.421 108 P HA -0.165 nan 4.420 nan 0.000 0.215 108 P C 1.603 178.914 177.300 0.020 0.000 1.157 108 P CA 0.876 63.981 63.100 0.009 0.000 0.874 108 P CB -0.146 31.547 31.700 -0.011 0.000 0.790 109 L N -1.225 120.018 121.223 0.033 0.000 2.012 109 L HA -0.185 4.160 4.340 0.008 0.000 0.210 109 L C 2.215 179.092 176.870 0.012 0.000 1.073 109 L CA 2.084 56.940 54.840 0.027 0.000 0.748 109 L CB -1.286 40.794 42.059 0.034 0.000 0.891 109 L HN -0.108 nan 8.230 nan 0.000 0.431 110 M N -0.756 118.852 119.600 0.013 0.000 2.082 110 M HA -0.283 4.202 4.480 0.008 0.000 0.258 110 M C 2.280 178.581 176.300 0.001 0.000 1.069 110 M CA 1.926 57.217 55.300 -0.014 0.000 1.102 110 M CB -1.087 31.504 32.600 -0.014 0.000 1.336 110 M HN 0.287 nan 8.290 nan 0.000 0.404 111 K N 0.558 120.966 120.400 0.013 0.000 2.026 111 K HA -0.056 4.268 4.320 0.008 0.000 0.208 111 K C 2.072 178.692 176.600 0.034 0.000 1.048 111 K CA 1.077 57.376 56.287 0.019 0.000 0.929 111 K CB -0.260 32.250 32.500 0.017 0.000 0.713 111 K HN 0.309 nan 8.250 nan 0.000 0.439 112 L N -0.250 120.996 121.223 0.037 0.000 2.141 112 L HA -0.095 4.250 4.340 0.008 0.000 0.209 112 L C 2.124 179.033 176.870 0.066 0.000 1.094 112 L CA 1.141 56.016 54.840 0.058 0.000 0.763 112 L CB -0.373 41.717 42.059 0.052 0.000 0.908 112 L HN 0.306 nan 8.230 nan 0.000 0.437 113 G N -1.130 107.690 108.800 0.034 0.000 3.233 113 G HA2 0.002 3.966 3.960 0.008 0.000 0.227 113 G HA3 0.002 3.966 3.960 0.008 0.000 0.227 113 G C 0.502 175.417 174.900 0.024 0.000 1.175 113 G CA -0.205 44.903 45.100 0.014 0.000 0.781 113 G HN 0.126 nan 8.290 nan 0.000 0.542 114 T N 0.889 115.472 114.554 0.048 0.000 2.819 114 T HA 0.159 4.514 4.350 0.008 0.000 0.282 114 T C -0.073 174.670 174.700 0.071 0.000 1.013 114 T CA 0.950 63.078 62.100 0.048 0.000 1.159 114 T CB 0.562 69.457 68.868 0.046 0.000 1.007 114 T HN 0.500 nan 8.240 nan 0.000 0.514 115 Q N 2.199 122.028 119.800 0.049 0.000 2.327 115 Q HA 0.321 4.666 4.340 0.008 0.000 0.265 115 Q C -1.428 174.589 176.000 0.027 0.000 0.993 115 Q CA -0.677 55.159 55.803 0.055 0.000 0.885 115 Q CB 1.526 30.292 28.738 0.046 0.000 1.379 115 Q HN 0.615 nan 8.270 nan 0.000 0.408 116 T N 2.396 116.959 114.554 0.015 0.000 2.837 116 T HA 0.575 4.930 4.350 0.008 0.000 0.285 116 T C -0.137 174.510 174.700 -0.089 0.000 0.984 116 T CA -0.536 61.550 62.100 -0.024 0.000 1.049 116 T CB 1.093 69.952 68.868 -0.016 0.000 0.947 116 T HN 0.482 nan 8.240 nan 0.000 0.472 117 V N 0.471 120.284 119.914 -0.167 0.000 2.864 117 V HA 0.728 4.853 4.120 0.008 0.000 0.314 117 V C -2.940 173.012 176.094 -0.237 0.000 1.073 117 V CA -3.145 58.924 62.300 -0.384 0.000 0.956 117 V CB 1.076 32.429 31.823 -0.783 0.000 1.023 117 V HN 0.550 nan 8.190 nan 0.000 0.435 118 P HA 0.167 nan 4.420 nan 0.000 0.262 118 P C 1.082 178.351 177.300 -0.051 0.000 1.199 118 P CA 0.067 63.141 63.100 -0.042 0.000 0.763 118 P CB 0.274 32.010 31.700 0.060 0.000 0.790 119 c N 1.771 120.337 118.600 -0.057 0.000 2.419 119 c HA -0.107 4.468 4.570 0.008 0.000 0.281 119 c C 1.753 175.814 174.090 -0.048 0.000 1.336 119 c CA 0.684 56.964 56.329 -0.083 0.000 1.770 119 c CB -1.571 40.894 42.510 -0.075 0.000 1.929 119 c HN 0.575 nan 8.230 nan 0.000 0.509 120 N N 0.564 119.267 118.700 0.005 0.000 2.521 120 N HA -0.034 4.710 4.740 0.008 0.000 0.188 120 N C 0.632 176.201 175.510 0.098 0.000 1.146 120 N CA 0.573 53.648 53.050 0.041 0.000 0.893 120 N CB -0.423 38.093 38.487 0.049 0.000 0.975 120 N HN 0.546 nan 8.380 nan 0.000 0.451 121 K N 0.691 121.159 120.400 0.115 0.000 2.792 121 K HA 0.356 4.681 4.320 0.008 0.000 0.207 121 K C -0.242 176.511 176.600 0.254 0.000 1.103 121 K CA -0.298 56.115 56.287 0.211 0.000 1.048 121 K CB 0.975 33.642 32.500 0.277 0.000 0.777 121 K HN 0.202 nan 8.250 nan 0.000 0.468 122 I N 1.676 122.335 120.570 0.148 0.000 2.385 122 I HA 0.234 4.408 4.170 0.008 0.000 0.294 122 I C -0.540 175.681 176.117 0.173 0.000 0.988 122 I CA -1.165 60.211 61.300 0.128 0.000 1.265 122 I CB 1.266 39.163 38.000 -0.173 0.000 1.388 122 I HN -0.115 nan 8.210 nan 0.000 0.480 123 L N 8.098 129.489 121.223 0.280 0.000 2.343 123 L HA 0.547 4.892 4.340 0.008 0.000 0.278 123 L C -0.939 176.096 176.870 0.276 0.000 0.996 123 L CA -0.104 54.855 54.840 0.199 0.000 0.831 123 L CB 1.043 43.241 42.059 0.231 0.000 1.232 123 L HN 0.428 nan 8.230 nan 0.000 0.413 124 L N 4.688 125.980 121.223 0.115 0.000 2.400 124 L HA 0.677 5.022 4.340 0.008 0.000 0.264 124 L C -0.710 176.146 176.870 -0.023 0.000 1.061 124 L CA -0.680 54.187 54.840 0.045 0.000 0.799 124 L CB 1.430 43.484 42.059 -0.008 0.000 1.240 124 L HN 0.711 nan 8.230 nan 0.000 0.461 125 W N -0.325 120.866 121.300 -0.182 0.000 3.146 125 W HA 0.600 5.264 4.660 0.008 0.000 0.319 125 W C -1.725 174.651 176.519 -0.237 0.000 1.258 125 W CA -0.840 56.362 57.345 -0.239 0.000 1.189 125 W CB 1.478 30.854 29.460 -0.140 0.000 1.412 125 W HN 0.386 nan 8.180 nan 0.000 0.567 126 S N 1.457 117.206 115.700 0.083 0.000 2.733 126 S HA 0.479 4.954 4.470 0.008 0.000 0.294 126 S C 0.165 174.895 174.600 0.217 0.000 1.149 126 S CA -0.484 57.756 58.200 0.068 0.000 1.034 126 S CB 0.563 63.761 63.200 -0.003 0.000 1.015 126 S HN 0.618 nan 8.310 nan 0.000 0.486 127 R N 1.992 122.686 120.500 0.324 0.000 3.770 127 R HA -0.173 4.172 4.340 0.008 0.000 0.305 127 R C -0.005 176.344 176.300 0.082 0.000 1.184 127 R CA 1.245 57.450 56.100 0.174 0.000 0.823 127 R CB -2.054 28.283 30.300 0.062 0.000 1.285 127 R HN 0.656 nan 8.270 nan 0.000 0.499 128 I N -0.657 119.950 120.570 0.062 0.000 2.891 128 I HA 0.065 4.240 4.170 0.008 0.000 0.327 128 I C 1.368 177.200 176.117 -0.475 0.000 1.479 128 I CA -0.422 60.798 61.300 -0.132 0.000 0.856 128 I CB 0.087 38.063 38.000 -0.040 0.000 1.750 128 I HN 0.117 nan 8.210 nan 0.000 0.575 129 K N 0.796 120.649 120.400 -0.912 0.000 2.052 129 K HA -0.257 4.068 4.320 0.008 0.000 0.215 129 K C 0.986 176.923 176.600 -1.104 0.000 1.053 129 K CA 2.644 57.929 56.287 -1.671 0.000 0.934 129 K CB 0.072 31.815 32.500 -1.262 0.000 0.717 129 K HN 0.476 nan 8.250 nan 0.000 0.450 130 D N 0.757 120.819 120.400 -0.564 0.000 2.097 130 D HA -0.173 4.472 4.640 0.008 0.000 0.195 130 D C 1.874 178.072 176.300 -0.170 0.000 0.989 130 D CA 0.828 54.653 54.000 -0.292 0.000 0.827 130 D CB -0.175 40.534 40.800 -0.151 0.000 0.966 130 D HN 0.231 nan 8.370 nan 0.000 0.456 131 L N 0.251 121.388 121.223 -0.142 0.000 2.056 131 L HA -0.127 4.218 4.340 0.008 0.000 0.207 131 L C 2.196 179.104 176.870 0.065 0.000 1.078 131 L CA 1.265 56.108 54.840 0.006 0.000 0.749 131 L CB -0.254 41.831 42.059 0.044 0.000 0.901 131 L HN -0.010 nan 8.230 nan 0.000 0.433 132 A N -0.575 122.195 122.820 -0.084 0.000 1.917 132 A HA -0.303 4.022 4.320 0.008 0.000 0.219 132 A C 1.973 179.681 177.584 0.206 0.000 1.182 132 A CA 2.036 54.087 52.037 0.024 0.000 0.633 132 A CB -0.920 17.954 19.000 -0.210 0.000 0.819 132 A HN 0.597 nan 8.150 nan 0.000 0.448 133 H N -0.401 118.649 119.070 -0.034 0.000 2.357 133 H HA -0.075 4.485 4.556 0.008 0.000 0.301 133 H C 2.245 177.612 175.328 0.066 0.000 1.082 133 H CA 1.627 57.688 56.048 0.021 0.000 1.342 133 H CB -0.589 29.145 29.762 -0.045 0.000 1.389 133 H HN 0.685 nan 8.280 nan 0.000 0.511 134 Q N -0.597 119.317 119.800 0.190 0.000 2.135 134 Q HA -0.159 4.186 4.340 0.008 0.000 0.204 134 Q C 2.106 178.191 176.000 0.141 0.000 0.981 134 Q CA 1.378 57.258 55.803 0.129 0.000 0.856 134 Q CB -0.273 28.525 28.738 0.101 0.000 0.902 134 Q HN 0.373 nan 8.270 nan 0.000 0.425 135 F N 1.437 121.444 119.950 0.095 0.000 2.102 135 F HA -0.233 4.299 4.527 0.008 0.000 0.298 135 F C 2.519 178.367 175.800 0.080 0.000 1.105 135 F CA 1.874 59.937 58.000 0.104 0.000 1.239 135 F CB -0.324 38.822 39.000 0.242 0.000 0.991 135 F HN 0.085 nan 8.300 nan 0.000 0.474 136 T N -2.298 112.357 114.554 0.168 0.000 3.055 136 T HA -0.101 4.254 4.350 0.008 0.000 0.265 136 T C 1.660 176.308 174.700 -0.086 0.000 1.111 136 T CA 0.691 62.803 62.100 0.020 0.000 1.118 136 T CB -0.302 68.665 68.868 0.165 0.000 0.909 136 T HN 0.358 nan 8.240 nan 0.000 0.501 137 Q N 0.324 120.095 119.800 -0.047 0.000 2.378 137 Q HA 0.087 4.432 4.340 0.008 0.000 0.205 137 Q C 2.103 178.032 176.000 -0.117 0.000 0.954 137 Q CA 0.702 56.467 55.803 -0.064 0.000 0.901 137 Q CB 0.166 28.895 28.738 -0.014 0.000 0.981 137 Q HN 0.549 nan 8.270 nan 0.000 0.483 138 V N -0.564 119.236 119.914 -0.191 0.000 2.908 138 V HA -0.029 4.096 4.120 0.008 0.000 0.240 138 V C 0.883 176.799 176.094 -0.298 0.000 1.117 138 V CA 0.395 62.557 62.300 -0.230 0.000 1.133 138 V CB 0.256 31.928 31.823 -0.252 0.000 0.857 138 V HN 0.119 nan 8.190 nan 0.000 0.478 139 Q N 1.113 120.630 119.800 -0.471 0.000 2.571 139 Q HA 0.230 4.575 4.340 0.008 0.000 0.222 139 Q C 0.937 176.777 176.000 -0.266 0.000 1.167 139 Q CA 0.196 55.735 55.803 -0.440 0.000 0.966 139 Q CB 0.323 28.575 28.738 -0.811 0.000 1.274 139 Q HN 0.378 nan 8.270 nan 0.000 0.552 140 R N 1.425 121.812 120.500 -0.187 0.000 2.299 140 R HA -0.009 4.335 4.340 0.008 0.000 0.197 140 R C 0.191 176.391 176.300 -0.167 0.000 0.971 140 R CA 0.840 56.836 56.100 -0.174 0.000 1.030 140 R CB 0.375 30.590 30.300 -0.143 0.000 0.932 140 R HN 0.586 nan 8.270 nan 0.000 0.477 141 D N -0.098 120.254 120.400 -0.080 0.000 2.328 141 D HA -0.010 4.635 4.640 0.008 0.000 0.226 141 D C 0.545 176.908 176.300 0.106 0.000 1.066 141 D CA 0.261 54.273 54.000 0.020 0.000 0.861 141 D CB 0.222 41.063 40.800 0.068 0.000 0.912 141 D HN 0.079 nan 8.370 nan 0.000 0.521 142 M N -0.049 119.568 119.600 0.028 0.000 2.598 142 M HA 0.475 4.960 4.480 0.008 0.000 0.317 142 M C -1.265 175.093 176.300 0.097 0.000 1.179 142 M CA -0.764 54.659 55.300 0.205 0.000 0.936 142 M CB 2.293 35.059 32.600 0.276 0.000 1.713 142 M HN -0.264 nan 8.290 nan 0.000 0.460 143 F N 0.020 120.132 119.950 0.271 0.000 2.547 143 F HA 0.443 4.975 4.527 0.008 0.000 0.316 143 F C 0.579 176.640 175.800 0.435 0.000 1.121 143 F CA -0.721 57.477 58.000 0.329 0.000 0.911 143 F CB 2.128 41.346 39.000 0.363 0.000 1.179 143 F HN 0.519 nan 8.300 nan 0.000 0.443 144 T N -0.161 114.736 114.554 0.571 0.000 2.862 144 T HA 0.264 4.619 4.350 0.008 0.000 0.276 144 T C 0.835 175.741 174.700 0.343 0.000 0.974 144 T CA -0.726 61.720 62.100 0.576 0.000 0.966 144 T CB 1.144 70.393 68.868 0.635 0.000 1.072 144 T HN 0.548 nan 8.240 nan 0.000 0.538 145 L N 0.510 121.738 121.223 0.010 0.000 2.131 145 L HA 0.051 4.396 4.340 0.008 0.000 0.210 145 L C 2.091 178.964 176.870 0.005 0.000 1.092 145 L CA 1.852 56.379 54.840 -0.522 0.000 0.759 145 L CB -1.283 40.518 42.059 -0.431 0.000 0.903 145 L HN 0.759 nan 8.230 nan 0.000 0.435 146 E N -0.421 119.936 120.200 0.262 0.000 2.511 146 E HA -0.078 4.277 4.350 0.008 0.000 0.196 146 E C 1.251 178.005 176.600 0.257 0.000 1.066 146 E CA 0.609 57.180 56.400 0.285 0.000 0.871 146 E CB -0.231 29.627 29.700 0.264 0.000 0.863 146 E HN 0.537 nan 8.360 nan 0.000 0.520 147 D N 0.180 120.743 120.400 0.271 0.000 2.339 147 D HA -0.021 4.624 4.640 0.008 0.000 0.217 147 D C 0.507 177.057 176.300 0.418 0.000 1.050 147 D CA 0.449 54.658 54.000 0.349 0.000 0.856 147 D CB 0.194 41.172 40.800 0.296 0.000 0.922 147 D HN 0.215 nan 8.370 nan 0.000 0.518 148 T N -1.463 113.229 114.554 0.230 0.000 2.918 148 T HA 0.207 4.562 4.350 0.008 0.000 0.283 148 T C 1.333 175.823 174.700 -0.351 0.000 1.001 148 T CA -0.824 61.301 62.100 0.042 0.000 1.041 148 T CB 2.123 70.981 68.868 -0.017 0.000 1.028 148 T HN -0.180 nan 8.240 nan 0.000 0.511 149 L N 1.920 122.693 121.223 -0.749 0.000 1.990 149 L HA -0.051 4.294 4.340 0.008 0.000 0.213 149 L C 2.302 178.960 176.870 -0.353 0.000 1.072 149 L CA 1.768 55.982 54.840 -1.043 0.000 0.755 149 L CB -1.149 40.521 42.059 -0.648 0.000 0.889 149 L HN 0.840 nan 8.230 nan 0.000 0.432 150 L N -0.790 120.332 121.223 -0.169 0.000 2.046 150 L HA -0.109 4.236 4.340 0.008 0.000 0.208 150 L C 2.564 179.511 176.870 0.128 0.000 1.077 150 L CA 1.229 56.062 54.840 -0.012 0.000 0.747 150 L CB -1.479 40.555 42.059 -0.042 0.000 0.896 150 L HN 0.497 nan 8.230 nan 0.000 0.432 151 G N -1.127 107.748 108.800 0.125 0.000 2.408 151 G HA2 -0.329 3.636 3.960 0.008 0.000 0.217 151 G HA3 -0.329 3.636 3.960 0.008 0.000 0.217 151 G C 1.511 176.647 174.900 0.394 0.000 1.150 151 G CA 0.557 45.873 45.100 0.360 0.000 0.776 151 G HN 0.348 nan 8.290 nan 0.000 0.542 152 Y N 1.021 121.375 120.300 0.090 0.000 2.200 152 Y HA 0.007 4.563 4.550 0.009 0.000 0.290 152 Y C 2.569 178.528 175.900 0.097 0.000 1.137 152 Y CA 1.175 59.327 58.100 0.087 0.000 1.163 152 Y CB -0.090 38.368 38.460 -0.004 0.000 0.988 152 Y HN 0.093 nan 8.280 nan 0.000 0.518 153 L N -0.577 120.766 121.223 0.200 0.000 2.046 153 L HA -0.209 4.136 4.340 0.008 0.000 0.208 153 L C 2.519 179.427 176.870 0.062 0.000 1.077 153 L CA 1.419 56.324 54.840 0.108 0.000 0.747 153 L CB -0.790 41.344 42.059 0.125 0.000 0.896 153 L HN 0.337 nan 8.230 nan 0.000 0.432 154 A N -1.550 121.339 122.820 0.116 0.000 2.195 154 A HA -0.038 4.287 4.320 0.008 0.000 0.210 154 A C 0.561 178.469 177.584 0.541 0.000 1.165 154 A CA -0.202 51.934 52.037 0.166 0.000 0.806 154 A CB -0.306 18.482 19.000 -0.354 0.000 0.847 154 A HN 0.278 nan 8.150 nan 0.000 0.482 155 D N 1.004 121.704 120.400 0.500 0.000 2.531 155 D HA 0.127 4.771 4.640 0.008 0.000 0.239 155 D C 0.033 176.534 176.300 0.334 0.000 1.144 155 D CA 1.131 55.420 54.000 0.481 0.000 0.869 155 D CB 0.120 41.097 40.800 0.294 0.000 1.160 155 D HN 0.235 nan 8.370 nan 0.000 0.484 156 D N 1.094 121.691 120.400 0.328 0.000 3.028 156 D HA -0.190 4.455 4.640 0.008 0.000 0.207 156 D C -0.253 176.197 176.300 0.250 0.000 1.100 156 D CA 0.662 54.792 54.000 0.218 0.000 0.995 156 D CB -1.127 39.755 40.800 0.138 0.000 1.108 156 D HN 0.385 nan 8.370 nan 0.000 0.421 157 L N -0.098 121.355 121.223 0.384 0.000 2.352 157 L HA 0.569 4.914 4.340 0.008 0.000 0.269 157 L C 0.806 177.902 176.870 0.376 0.000 1.034 157 L CA -0.266 54.825 54.840 0.419 0.000 0.806 157 L CB 1.809 44.221 42.059 0.587 0.000 1.244 157 L HN -0.216 nan 8.230 nan 0.000 0.447 158 T N 0.040 114.709 114.554 0.192 0.000 2.893 158 T HA 0.650 5.005 4.350 0.008 0.000 0.291 158 T C -1.425 173.142 174.700 -0.223 0.000 1.028 158 T CA -0.446 61.590 62.100 -0.106 0.000 0.995 158 T CB 1.550 70.353 68.868 -0.108 0.000 1.051 158 T HN 0.649 nan 8.240 nan 0.000 0.470 159 W N 0.819 121.756 121.300 -0.605 0.000 3.248 159 W HA 0.676 5.340 4.660 0.008 0.000 0.311 159 W C -1.356 174.750 176.519 -0.689 0.000 1.258 159 W CA -1.265 55.525 57.345 -0.924 0.000 1.191 159 W CB 0.150 28.592 29.460 -1.697 0.000 1.389 159 W HN 1.010 nan 8.180 nan 0.000 0.561 160 c N 0.971 119.356 118.600 -0.359 0.000 3.292 160 c HA 1.002 5.577 4.570 0.008 0.000 0.338 160 c C 0.271 174.474 174.090 0.188 0.000 1.323 160 c CA 0.033 56.261 56.329 -0.168 0.000 1.232 160 c CB 1.390 43.751 42.510 -0.249 0.000 1.517 160 c HN 1.594 nan 8.230 nan 0.000 0.470 161 G N 0.103 109.111 108.800 0.346 0.000 3.212 161 G HA2 0.900 4.864 3.960 0.008 0.000 0.188 161 G HA3 0.900 4.864 3.960 0.008 0.000 0.188 161 G C -1.082 173.923 174.900 0.175 0.000 1.254 161 G CA -0.022 45.238 45.100 0.266 0.000 0.957 161 G HN 1.350 nan 8.290 nan 0.000 0.596 162 E N -2.026 118.256 120.200 0.135 0.000 2.412 162 E HA 0.420 4.775 4.350 0.008 0.000 0.279 162 E C -0.307 176.379 176.600 0.143 0.000 0.984 162 E CA -0.854 55.627 56.400 0.135 0.000 0.788 162 E CB 1.522 31.292 29.700 0.117 0.000 1.277 162 E HN 0.248 nan 8.360 nan 0.000 0.455 163 F N 1.600 121.570 119.950 0.033 0.000 2.206 163 F HA -0.006 4.526 4.527 0.007 0.000 0.298 163 F C 1.211 177.037 175.800 0.044 0.000 1.090 163 F CA 1.572 59.612 58.000 0.067 0.000 1.323 163 F CB 0.360 39.443 39.000 0.139 0.000 1.028 163 F HN 0.502 nan 8.300 nan 0.000 0.492 164 D N -0.289 120.169 120.400 0.097 0.000 2.340 164 D HA 0.054 4.699 4.640 0.008 0.000 0.220 164 D C 0.785 177.057 176.300 -0.048 0.000 1.039 164 D CA 1.009 55.015 54.000 0.010 0.000 0.866 164 D CB 0.048 40.907 40.800 0.098 0.000 0.913 164 D HN 0.355 nan 8.370 nan 0.000 0.523 165 T N -3.190 111.336 114.554 -0.047 0.000 2.787 165 T HA 0.274 4.629 4.350 0.008 0.000 0.297 165 T C 0.425 175.094 174.700 -0.051 0.000 1.221 165 T CA -0.614 61.462 62.100 -0.041 0.000 1.006 165 T CB 1.605 70.472 68.868 -0.003 0.000 1.328 165 T HN -0.176 nan 8.240 nan 0.000 0.509 166 S N -0.826 114.849 115.700 -0.042 0.000 2.614 166 S HA 0.310 4.785 4.470 0.008 0.000 0.230 166 S C 0.189 174.782 174.600 -0.011 0.000 0.952 166 S CA -0.689 57.480 58.200 -0.052 0.000 0.949 166 S CB -0.717 62.448 63.200 -0.058 0.000 0.786 166 S HN 0.672 nan 8.310 nan 0.000 0.478 167 K N 1.267 121.680 120.400 0.023 0.000 2.185 167 K HA 0.437 4.762 4.320 0.008 0.000 0.271 167 K C -0.329 176.315 176.600 0.073 0.000 1.013 167 K CA -0.410 55.919 56.287 0.069 0.000 0.943 167 K CB 0.847 33.398 32.500 0.086 0.000 0.998 167 K HN 0.259 nan 8.250 nan 0.000 0.468 168 I N 2.288 122.910 120.570 0.087 0.000 2.529 168 I HA -0.033 4.142 4.170 0.008 0.000 0.284 168 I C 0.432 176.466 176.117 -0.140 0.000 1.082 168 I CA -0.330 60.959 61.300 -0.018 0.000 1.406 168 I CB 0.549 38.482 38.000 -0.111 0.000 1.405 168 I HN 0.526 nan 8.210 nan 0.000 0.548 169 N N 5.918 124.550 118.700 -0.113 0.000 2.469 169 N HA 0.092 4.837 4.740 0.008 0.000 0.239 169 N C -0.087 175.343 175.510 -0.133 0.000 1.053 169 N CA 0.094 53.124 53.050 -0.033 0.000 0.937 169 N CB 0.343 38.881 38.487 0.084 0.000 1.163 169 N HN 0.381 nan 8.380 nan 0.000 0.509 170 Y N 1.249 121.605 120.300 0.093 0.000 2.466 170 Y HA 0.143 4.698 4.550 0.007 0.000 0.272 170 Y C 1.930 177.869 175.900 0.065 0.000 1.169 170 Y CA 0.164 58.309 58.100 0.075 0.000 1.285 170 Y CB 0.559 39.064 38.460 0.076 0.000 1.078 170 Y HN 0.535 nan 8.280 nan 0.000 0.523 171 Q N -0.251 119.656 119.800 0.179 0.000 2.200 171 Q HA 0.098 4.443 4.340 0.008 0.000 0.197 171 Q C 0.469 176.540 176.000 0.118 0.000 0.953 171 Q CA 0.988 56.872 55.803 0.134 0.000 0.851 171 Q CB 0.529 29.328 28.738 0.101 0.000 0.938 171 Q HN 0.354 nan 8.270 nan 0.000 0.488 172 S N -1.374 114.412 115.700 0.143 0.000 2.565 172 S HA 0.590 5.065 4.470 0.008 0.000 0.269 172 S C -1.019 173.731 174.600 0.250 0.000 1.153 172 S CA -0.992 57.317 58.200 0.181 0.000 0.835 172 S CB 1.807 65.130 63.200 0.205 0.000 1.122 172 S HN 0.202 nan 8.310 nan 0.000 0.462 173 c N 1.383 120.058 118.600 0.126 0.000 2.994 173 c HA 0.743 5.318 4.570 0.008 0.000 0.304 173 c C -2.777 171.154 174.090 -0.266 0.000 1.273 173 c CA -1.368 54.862 56.329 -0.164 0.000 1.537 173 c CB 1.697 44.061 42.510 -0.244 0.000 2.001 173 c HN 0.767 nan 8.230 nan 0.000 0.471 174 P HA 0.073 nan 4.420 nan 0.000 0.261 174 P C -0.883 176.312 177.300 -0.175 0.000 1.183 174 P CA 0.571 63.362 63.100 -0.514 0.000 0.761 174 P CB 0.245 31.470 31.700 -0.793 0.000 0.785 175 D N 2.946 123.330 120.400 -0.027 0.000 2.348 175 D HA -0.030 4.615 4.640 0.008 0.000 0.253 175 D C 0.985 177.308 176.300 0.038 0.000 1.161 175 D CA -0.359 53.661 54.000 0.034 0.000 0.876 175 D CB 0.317 41.156 40.800 0.065 0.000 1.160 175 D HN 0.417 nan 8.370 nan 0.000 0.459 176 W N 6.351 127.609 121.300 -0.069 0.000 2.350 176 W HA -0.200 4.464 4.660 0.007 0.000 0.289 176 W C 1.336 177.833 176.519 -0.037 0.000 1.215 176 W CA 1.281 58.588 57.345 -0.063 0.000 1.236 176 W CB -0.120 29.305 29.460 -0.057 0.000 1.130 176 W HN 0.628 nan 8.180 nan 0.000 0.541 177 R N 0.628 121.027 120.500 -0.168 0.000 2.105 177 R HA 0.067 4.412 4.340 0.008 0.000 0.214 177 R C 2.216 178.415 176.300 -0.169 0.000 1.091 177 R CA 1.145 57.093 56.100 -0.254 0.000 1.007 177 R CB -0.744 29.603 30.300 0.078 0.000 0.912 177 R HN -0.056 nan 8.270 nan 0.000 0.450 178 K N -0.102 120.262 120.400 -0.059 0.000 2.186 178 K HA 0.036 4.361 4.320 0.008 0.000 0.202 178 K C 0.652 177.248 176.600 -0.007 0.000 1.052 178 K CA 1.188 57.463 56.287 -0.019 0.000 0.965 178 K CB 0.261 32.779 32.500 0.030 0.000 0.746 178 K HN 0.276 nan 8.250 nan 0.000 0.457 179 D N -0.488 119.905 120.400 -0.011 0.000 2.999 179 D HA 0.066 4.711 4.640 0.008 0.000 0.273 179 D C 0.581 176.860 176.300 -0.035 0.000 1.485 179 D CA 0.571 54.608 54.000 0.062 0.000 1.101 179 D CB 0.298 41.188 40.800 0.150 0.000 1.109 179 D HN 0.236 nan 8.370 nan 0.000 0.368 180 c N 0.047 118.567 118.600 -0.133 0.000 2.985 180 c HA 0.583 5.158 4.570 0.008 0.000 0.332 180 c C 1.508 175.453 174.090 -0.241 0.000 1.164 180 c CA -0.446 55.775 56.329 -0.180 0.000 1.347 180 c CB 1.108 43.553 42.510 -0.108 0.000 1.764 180 c HN 0.337 nan 8.230 nan 0.000 0.489 181 S N 0.868 116.359 115.700 -0.349 0.000 2.436 181 S HA -0.063 4.412 4.470 0.008 0.000 0.228 181 S C 0.506 175.144 174.600 0.063 0.000 1.014 181 S CA 0.841 58.828 58.200 -0.355 0.000 0.950 181 S CB -0.517 62.196 63.200 -0.811 0.000 0.784 181 S HN 0.832 nan 8.310 nan 0.000 0.504 182 N N 3.978 122.678 118.700 -0.001 0.000 3.331 182 N HA 0.196 4.941 4.740 0.008 0.000 0.303 182 N C -0.611 174.918 175.510 0.031 0.000 1.326 182 N CA -0.066 53.016 53.050 0.053 0.000 1.207 182 N CB -0.161 38.349 38.487 0.038 0.000 1.477 182 N HN 0.745 nan 8.380 nan 0.000 0.541 183 N N -0.896 117.816 118.700 0.020 0.000 2.471 183 N HA 0.392 5.137 4.740 0.008 0.000 0.288 183 N C -2.353 173.140 175.510 -0.029 0.000 1.220 183 N CA -1.512 51.495 53.050 -0.072 0.000 0.893 183 N CB 1.839 40.209 38.487 -0.194 0.000 1.256 183 N HN -0.256 nan 8.380 nan 0.000 0.534 184 P HA -0.136 nan 4.420 nan 0.000 0.216 184 P C 1.584 178.805 177.300 -0.132 0.000 1.153 184 P CA 0.965 64.071 63.100 0.009 0.000 0.858 184 P CB 0.257 31.815 31.700 -0.237 0.000 0.789 185 V N -0.713 118.859 119.914 -0.571 0.000 2.346 185 V HA -0.168 3.957 4.120 0.008 0.000 0.244 185 V C 2.336 178.405 176.094 -0.041 0.000 1.037 185 V CA 2.221 64.108 62.300 -0.687 0.000 1.029 185 V CB -1.363 29.986 31.823 -0.790 0.000 0.663 185 V HN 0.126 nan 8.190 nan 0.000 0.454 186 S N 0.136 115.853 115.700 0.029 0.000 2.368 186 S HA -0.164 4.311 4.470 0.008 0.000 0.225 186 S C 1.997 176.690 174.600 0.155 0.000 1.030 186 S CA 1.506 59.793 58.200 0.144 0.000 0.999 186 S CB -0.234 63.094 63.200 0.212 0.000 0.844 186 S HN 0.374 nan 8.310 nan 0.000 0.459 187 V N 1.308 121.313 119.914 0.152 0.000 2.427 187 V HA -0.118 4.007 4.120 0.008 0.000 0.248 187 V C 1.841 177.949 176.094 0.023 0.000 1.051 187 V CA 1.590 63.987 62.300 0.163 0.000 1.048 187 V CB -0.757 31.233 31.823 0.278 0.000 0.666 187 V HN 0.509 nan 8.190 nan 0.000 0.456 188 F N 0.132 119.921 119.950 -0.270 0.000 2.069 188 F HA -0.211 4.321 4.527 0.009 0.000 0.298 188 F C 2.025 177.541 175.800 -0.474 0.000 1.113 188 F CA 1.792 59.328 58.000 -0.775 0.000 1.214 188 F CB -0.422 38.164 39.000 -0.690 0.000 0.978 188 F HN 0.160 nan 8.300 nan 0.000 0.474 189 W N 1.003 122.269 121.300 -0.056 0.000 2.388 189 W HA -0.092 4.573 4.660 0.007 0.000 0.294 189 W C 2.647 179.035 176.519 -0.218 0.000 1.212 189 W CA 1.286 58.537 57.345 -0.156 0.000 1.271 189 W CB -0.491 28.968 29.460 -0.002 0.000 1.126 189 W HN -0.042 nan 8.180 nan 0.000 0.535 190 K N 0.044 120.474 120.400 0.049 0.000 2.044 190 K HA -0.202 4.123 4.320 0.008 0.000 0.210 190 K C 1.787 178.345 176.600 -0.070 0.000 1.049 190 K CA 2.203 58.489 56.287 -0.001 0.000 0.927 190 K CB -0.429 32.090 32.500 0.031 0.000 0.713 190 K HN 0.008 nan 8.250 nan 0.000 0.443 191 T N 0.997 115.452 114.554 -0.165 0.000 2.701 191 T HA -0.125 4.229 4.350 0.008 0.000 0.263 191 T C 1.893 176.448 174.700 -0.242 0.000 1.040 191 T CA 1.782 63.770 62.100 -0.187 0.000 1.147 191 T CB -0.357 68.381 68.868 -0.216 0.000 0.865 191 T HN 0.306 nan 8.240 nan 0.000 0.426 192 V N 0.362 120.001 119.914 -0.458 0.000 2.407 192 V HA -0.102 4.022 4.120 0.008 0.000 0.248 192 V C 2.377 178.395 176.094 -0.125 0.000 1.055 192 V CA 1.881 63.949 62.300 -0.387 0.000 1.049 192 V CB -1.174 30.227 31.823 -0.702 0.000 0.662 192 V HN 0.319 nan 8.190 nan 0.000 0.455 193 S N -0.053 115.611 115.700 -0.061 0.000 2.383 193 S HA -0.088 4.387 4.470 0.008 0.000 0.227 193 S C 2.099 176.752 174.600 0.089 0.000 1.026 193 S CA 1.679 59.919 58.200 0.067 0.000 0.981 193 S CB -0.451 62.784 63.200 0.059 0.000 0.818 193 S HN 0.659 nan 8.310 nan 0.000 0.472 194 R N 0.939 121.455 120.500 0.027 0.000 2.081 194 R HA -0.015 4.330 4.340 0.008 0.000 0.235 194 R C 2.391 178.714 176.300 0.039 0.000 1.131 194 R CA 1.216 57.332 56.100 0.027 0.000 0.960 194 R CB -0.048 30.255 30.300 0.004 0.000 0.856 194 R HN 0.229 nan 8.270 nan 0.000 0.436 195 R N -0.857 119.664 120.500 0.035 0.000 2.081 195 R HA -0.130 4.215 4.340 0.008 0.000 0.235 195 R C 2.041 178.407 176.300 0.110 0.000 1.131 195 R CA 1.594 57.721 56.100 0.047 0.000 0.960 195 R CB -0.423 29.889 30.300 0.019 0.000 0.856 195 R HN 0.180 nan 8.270 nan 0.000 0.436 196 F N 1.069 121.002 119.950 -0.029 0.000 2.113 196 F HA -0.083 4.450 4.527 0.009 0.000 0.297 196 F C 2.216 178.017 175.800 0.001 0.000 1.103 196 F CA 1.218 59.213 58.000 -0.007 0.000 1.248 196 F CB -0.607 38.403 39.000 0.018 0.000 0.999 196 F HN 0.014 nan 8.300 nan 0.000 0.475 197 A N -0.003 122.871 122.820 0.090 0.000 1.908 197 A HA -0.226 4.099 4.320 0.008 0.000 0.218 197 A C 2.100 179.651 177.584 -0.055 0.000 1.181 197 A CA 1.912 53.940 52.037 -0.015 0.000 0.627 197 A CB -0.952 18.066 19.000 0.029 0.000 0.818 197 A HN 0.529 nan 8.150 nan 0.000 0.445 198 E N -0.406 119.779 120.200 -0.024 0.000 2.204 198 E HA -0.093 4.262 4.350 0.008 0.000 0.195 198 E C 2.002 178.570 176.600 -0.053 0.000 0.990 198 E CA 0.868 57.250 56.400 -0.030 0.000 0.821 198 E CB -0.227 29.466 29.700 -0.012 0.000 0.750 198 E HN 0.643 nan 8.360 nan 0.000 0.477 199 A N 1.086 123.859 122.820 -0.080 0.000 2.123 199 A HA 0.295 4.620 4.320 0.008 0.000 0.214 199 A C 1.251 178.749 177.584 -0.143 0.000 1.152 199 A CA 0.391 52.368 52.037 -0.101 0.000 0.728 199 A CB 0.028 18.966 19.000 -0.104 0.000 0.814 199 A HN 0.216 nan 8.150 nan 0.000 0.464 200 A N -0.554 122.160 122.820 -0.177 0.000 2.425 200 A HA 0.482 4.807 4.320 0.008 0.000 0.242 200 A C 0.457 177.979 177.584 -0.104 0.000 1.077 200 A CA 0.336 52.266 52.037 -0.178 0.000 0.781 200 A CB -0.438 18.447 19.000 -0.192 0.000 1.020 200 A HN 1.510 nan 8.150 nan 0.000 0.494 201 c N -0.142 118.407 118.600 -0.084 0.000 3.332 201 c HA 0.809 5.384 4.570 0.008 0.000 0.329 201 c C 0.143 174.209 174.090 -0.040 0.000 1.434 201 c CA -0.012 56.285 56.329 -0.054 0.000 1.314 201 c CB 0.607 43.092 42.510 -0.042 0.000 1.664 201 c HN 1.121 nan 8.230 nan 0.000 0.457 202 D N -0.302 120.080 120.400 -0.029 0.000 3.685 202 D HA -0.216 4.429 4.640 0.008 0.000 0.152 202 D C -0.264 176.011 176.300 -0.042 0.000 0.966 202 D CA 1.967 55.955 54.000 -0.020 0.000 1.085 202 D CB -1.109 39.693 40.800 0.002 0.000 0.521 202 D HN 0.874 nan 8.370 nan 0.000 0.543 203 V N 1.803 121.691 119.914 -0.043 0.000 2.406 203 V HA 0.376 4.501 4.120 0.008 0.000 0.272 203 V C 0.452 176.451 176.094 -0.159 0.000 1.043 203 V CA -0.454 61.769 62.300 -0.128 0.000 0.915 203 V CB 1.363 33.101 31.823 -0.142 0.000 0.988 203 V HN 0.276 nan 8.190 nan 0.000 0.466 204 V N 5.020 124.808 119.914 -0.210 0.000 2.472 204 V HA 0.444 4.569 4.120 0.008 0.000 0.290 204 V C -0.387 175.509 176.094 -0.331 0.000 1.037 204 V CA -0.682 61.520 62.300 -0.165 0.000 0.908 204 V CB 1.468 33.235 31.823 -0.093 0.000 0.985 204 V HN 0.909 nan 8.190 nan 0.000 0.454 205 H N 1.801 120.734 119.070 -0.228 0.000 2.499 205 H HA 0.751 5.312 4.556 0.008 0.000 0.340 205 H C -0.594 174.474 175.328 -0.434 0.000 1.148 205 H CA -0.500 55.260 56.048 -0.479 0.000 1.215 205 H CB 2.009 31.269 29.762 -0.836 0.000 1.529 205 H HN 0.468 nan 8.280 nan 0.000 0.510 206 V N 4.069 123.740 119.914 -0.405 0.000 2.623 206 V HA 0.322 4.447 4.120 0.008 0.000 0.304 206 V C -0.839 175.051 176.094 -0.340 0.000 1.054 206 V CA -0.746 61.323 62.300 -0.385 0.000 0.882 206 V CB 1.545 33.032 31.823 -0.560 0.000 1.002 206 V HN 0.784 nan 8.190 nan 0.000 0.424 207 M N 7.004 126.482 119.600 -0.204 0.000 2.144 207 M HA 0.587 5.072 4.480 0.008 0.000 0.356 207 M C -1.470 174.806 176.300 -0.039 0.000 1.217 207 M CA -0.193 55.078 55.300 -0.047 0.000 1.087 207 M CB 0.827 33.454 32.600 0.045 0.000 1.609 207 M HN 0.585 nan 8.290 nan 0.000 0.467 208 L N 2.785 124.002 121.223 -0.010 0.000 2.370 208 L HA 0.462 4.807 4.340 0.008 0.000 0.266 208 L C -0.759 176.118 176.870 0.011 0.000 1.002 208 L CA -1.050 53.793 54.840 0.005 0.000 0.818 208 L CB 2.052 44.128 42.059 0.029 0.000 1.325 208 L HN 0.522 nan 8.230 nan 0.000 0.418 209 D N 1.159 121.567 120.400 0.013 0.000 2.380 209 D HA 0.192 4.837 4.640 0.008 0.000 0.230 209 D C 0.933 177.216 176.300 -0.027 0.000 1.154 209 D CA -0.143 53.853 54.000 -0.007 0.000 0.859 209 D CB 1.766 42.565 40.800 -0.001 0.000 1.045 209 D HN 0.666 nan 8.370 nan 0.000 0.495 210 G N 2.264 111.022 108.800 -0.070 0.000 2.956 210 G HA2 -0.100 3.865 3.960 0.008 0.000 0.207 210 G HA3 -0.100 3.865 3.960 0.008 0.000 0.207 210 G C 1.223 176.045 174.900 -0.129 0.000 1.162 210 G CA -0.074 44.941 45.100 -0.141 0.000 0.796 210 G HN 0.437 nan 8.290 nan 0.000 0.527 211 S N -0.091 115.568 115.700 -0.068 0.000 2.503 211 S HA 0.032 4.507 4.470 0.008 0.000 0.217 211 S C 2.047 176.631 174.600 -0.027 0.000 0.999 211 S CA -0.050 58.125 58.200 -0.042 0.000 0.914 211 S CB 0.100 63.288 63.200 -0.020 0.000 0.782 211 S HN 0.692 nan 8.310 nan 0.000 0.520 212 R N 0.974 121.461 120.500 -0.022 0.000 2.552 212 R HA 0.358 4.702 4.340 0.008 0.000 0.314 212 R C 0.990 177.285 176.300 -0.008 0.000 1.041 212 R CA 0.813 56.906 56.100 -0.012 0.000 1.076 212 R CB -0.342 29.953 30.300 -0.008 0.000 1.290 212 R HN 0.242 nan 8.270 nan 0.000 0.563 213 S N 0.386 116.080 115.700 -0.011 0.000 1.988 213 S HA -0.309 4.166 4.470 0.008 0.000 0.231 213 S C 0.667 175.272 174.600 0.009 0.000 0.994 213 S CA 1.605 59.803 58.200 -0.003 0.000 1.876 213 S CB -1.316 61.884 63.200 -0.000 0.000 2.008 213 S HN 0.470 nan 8.310 nan 0.000 0.530 214 K N 2.655 123.058 120.400 0.005 0.000 2.408 214 K HA 0.389 4.714 4.320 0.008 0.000 0.231 214 K C 1.425 178.035 176.600 0.017 0.000 1.261 214 K CA 0.513 56.803 56.287 0.006 0.000 1.193 214 K CB -0.814 31.675 32.500 -0.018 0.000 1.431 214 K HN 0.725 nan 8.250 nan 0.000 0.243 215 I N 0.050 120.649 120.570 0.048 0.000 2.127 215 I HA -0.238 3.937 4.170 0.008 0.000 0.241 215 I C 1.077 177.283 176.117 0.148 0.000 1.075 215 I CA 1.194 62.537 61.300 0.073 0.000 1.334 215 I CB -0.129 37.913 38.000 0.069 0.000 1.040 215 I HN 0.180 nan 8.210 nan 0.000 0.405 216 F N 1.912 121.885 119.950 0.038 0.000 2.427 216 F HA 0.392 4.924 4.527 0.009 0.000 0.346 216 F C -0.518 175.310 175.800 0.045 0.000 1.120 216 F CA -1.132 56.909 58.000 0.068 0.000 1.033 216 F CB 0.678 39.721 39.000 0.073 0.000 1.126 216 F HN -0.150 nan 8.300 nan 0.000 0.462 217 D N 5.680 125.633 120.400 -0.745 0.000 2.440 217 D HA 0.179 4.824 4.640 0.008 0.000 0.239 217 D C 0.581 176.336 176.300 -0.909 0.000 1.084 217 D CA -0.494 53.130 54.000 -0.627 0.000 0.843 217 D CB 1.383 42.010 40.800 -0.289 0.000 1.097 217 D HN 0.730 nan 8.370 nan 0.000 0.531 218 K N 1.924 121.865 120.400 -0.764 0.000 2.360 218 K HA -0.079 4.246 4.320 0.008 0.000 0.201 218 K C -0.066 176.407 176.600 -0.212 0.000 1.046 218 K CA 0.940 56.959 56.287 -0.448 0.000 0.945 218 K CB 0.282 32.735 32.500 -0.079 0.000 0.750 218 K HN 0.187 nan 8.250 nan 0.000 0.464 219 D N 1.702 121.984 120.400 -0.196 0.000 2.368 219 D HA 0.008 4.652 4.640 0.008 0.000 0.218 219 D C 0.237 176.416 176.300 -0.201 0.000 1.112 219 D CA 0.109 54.045 54.000 -0.108 0.000 0.834 219 D CB 0.491 41.292 40.800 0.002 0.000 0.953 219 D HN 0.329 nan 8.370 nan 0.000 0.505 220 S N -0.755 114.802 115.700 -0.239 0.000 2.661 220 S HA 0.164 4.639 4.470 0.008 0.000 0.265 220 S C 1.443 175.914 174.600 -0.214 0.000 1.225 220 S CA -0.332 57.721 58.200 -0.245 0.000 0.986 220 S CB 1.388 64.480 63.200 -0.180 0.000 1.008 220 S HN -0.106 nan 8.310 nan 0.000 0.565 221 T N 0.448 114.869 114.554 -0.221 0.000 2.904 221 T HA 0.002 4.356 4.350 0.008 0.000 0.267 221 T C 1.207 175.854 174.700 -0.088 0.000 1.059 221 T CA 1.097 63.098 62.100 -0.166 0.000 1.137 221 T CB -0.557 68.201 68.868 -0.184 0.000 0.879 221 T HN 0.559 nan 8.240 nan 0.000 0.467 222 F N 2.279 122.106 119.950 -0.206 0.000 2.075 222 F HA 0.063 4.595 4.527 0.008 0.000 0.297 222 F C 2.365 178.159 175.800 -0.010 0.000 1.113 222 F CA 1.474 59.402 58.000 -0.120 0.000 1.218 222 F CB -0.903 38.028 39.000 -0.115 0.000 0.984 222 F HN 0.148 nan 8.300 nan 0.000 0.472 223 G N -1.422 107.253 108.800 -0.208 0.000 2.484 223 G HA2 -0.138 3.827 3.960 0.008 0.000 0.218 223 G HA3 -0.138 3.827 3.960 0.008 0.000 0.218 223 G C 1.536 176.396 174.900 -0.068 0.000 1.130 223 G CA 0.973 45.942 45.100 -0.218 0.000 0.784 223 G HN 0.543 nan 8.290 nan 0.000 0.543 224 S N -1.563 114.114 115.700 -0.039 0.000 2.524 224 S HA 0.197 4.672 4.470 0.008 0.000 0.222 224 S C 1.778 176.452 174.600 0.122 0.000 1.040 224 S CA 0.831 59.085 58.200 0.090 0.000 0.915 224 S CB 0.628 63.827 63.200 -0.000 0.000 0.831 224 S HN 0.233 nan 8.310 nan 0.000 0.492 225 V N 0.882 120.812 119.914 0.027 0.000 2.911 225 V HA 0.300 4.424 4.120 0.008 0.000 0.237 225 V C 1.947 178.038 176.094 -0.005 0.000 1.156 225 V CA 0.868 63.184 62.300 0.027 0.000 1.180 225 V CB 0.129 31.955 31.823 0.004 0.000 0.932 225 V HN 0.413 nan 8.190 nan 0.000 0.483 226 E N 0.159 120.312 120.200 -0.077 0.000 2.028 226 E HA -0.157 4.198 4.350 0.008 0.000 0.190 226 E C 2.190 178.667 176.600 -0.206 0.000 0.984 226 E CA 1.550 57.902 56.400 -0.081 0.000 0.800 226 E CB -0.302 29.424 29.700 0.044 0.000 0.758 226 E HN 0.461 nan 8.360 nan 0.000 0.448 227 V N 1.376 120.990 119.914 -0.500 0.000 2.469 227 V HA -0.268 3.857 4.120 0.008 0.000 0.251 227 V C 1.330 177.168 176.094 -0.427 0.000 1.064 227 V CA 2.145 64.099 62.300 -0.578 0.000 1.066 227 V CB -0.445 30.868 31.823 -0.849 0.000 0.667 227 V HN 0.310 nan 8.190 nan 0.000 0.461 228 H N -0.462 118.519 119.070 -0.149 0.000 2.539 228 H HA 0.223 4.783 4.556 0.008 0.000 0.267 228 H C 1.531 176.817 175.328 -0.070 0.000 0.982 228 H CA 0.727 56.718 56.048 -0.095 0.000 1.146 228 H CB 0.099 29.816 29.762 -0.076 0.000 1.382 228 H HN 0.421 nan 8.280 nan 0.000 0.577 229 N N 0.243 118.946 118.700 0.005 0.000 2.171 229 N HA 0.082 4.827 4.740 0.008 0.000 0.212 229 N C -0.427 175.069 175.510 -0.024 0.000 1.184 229 N CA 0.026 53.076 53.050 0.000 0.000 0.888 229 N CB 1.195 39.687 38.487 0.009 0.000 1.038 229 N HN 0.228 nan 8.380 nan 0.000 0.517 230 L N 1.970 123.165 121.223 -0.048 0.000 2.499 230 L HA 0.051 4.395 4.340 0.008 0.000 0.273 230 L C 0.542 177.388 176.870 -0.040 0.000 1.195 230 L CA 0.481 55.291 54.840 -0.050 0.000 0.882 230 L CB 0.287 42.310 42.059 -0.061 0.000 1.133 230 L HN -0.126 nan 8.230 nan 0.000 0.483 231 Q N 5.683 125.460 119.800 -0.037 0.000 2.314 231 Q HA 0.210 4.555 4.340 0.008 0.000 0.259 231 Q C -1.479 174.503 176.000 -0.029 0.000 0.951 231 Q CA -1.853 53.932 55.803 -0.029 0.000 0.909 231 Q CB 1.878 30.600 28.738 -0.027 0.000 1.236 231 Q HN 0.388 nan 8.270 nan 0.000 0.444 232 P HA -0.206 nan 4.420 nan 0.000 0.222 232 P C 0.334 177.622 177.300 -0.020 0.000 1.147 232 P CA 1.239 64.325 63.100 -0.023 0.000 0.790 232 P CB 0.399 32.087 31.700 -0.019 0.000 0.780 233 E N 0.563 120.752 120.200 -0.018 0.000 2.268 233 E HA -0.118 4.236 4.350 0.008 0.000 0.195 233 E C 1.544 178.133 176.600 -0.018 0.000 0.995 233 E CA 1.015 57.406 56.400 -0.016 0.000 0.836 233 E CB -0.235 29.456 29.700 -0.015 0.000 0.763 233 E HN 0.446 nan 8.360 nan 0.000 0.491 234 K N 0.113 120.499 120.400 -0.023 0.000 2.403 234 K HA 0.174 4.499 4.320 0.008 0.000 0.199 234 K C 0.317 176.898 176.600 -0.031 0.000 1.199 234 K CA 0.055 56.326 56.287 -0.027 0.000 0.924 234 K CB 1.304 33.784 32.500 -0.034 0.000 1.137 234 K HN -0.166 nan 8.250 nan 0.000 0.510 235 V N 2.819 122.712 119.914 -0.034 0.000 2.350 235 V HA 0.120 4.245 4.120 0.008 0.000 0.276 235 V C 0.659 176.733 176.094 -0.034 0.000 1.028 235 V CA -0.203 62.073 62.300 -0.040 0.000 0.860 235 V CB 1.334 33.129 31.823 -0.046 0.000 0.990 235 V HN 0.245 nan 8.190 nan 0.000 0.453 236 Q N 2.248 122.027 119.800 -0.034 0.000 2.062 236 Q HA 0.054 4.399 4.340 0.008 0.000 0.196 236 Q C 0.144 176.123 176.000 -0.034 0.000 0.967 236 Q CA 0.997 56.783 55.803 -0.029 0.000 0.832 236 Q CB 0.305 29.028 28.738 -0.025 0.000 0.899 236 Q HN 0.770 nan 8.270 nan 0.000 0.442 237 T N 0.256 114.776 114.554 -0.057 0.000 2.952 237 T HA 0.441 4.796 4.350 0.008 0.000 0.305 237 T C -1.696 172.939 174.700 -0.108 0.000 1.064 237 T CA -0.639 61.416 62.100 -0.074 0.000 1.008 237 T CB 1.906 70.714 68.868 -0.099 0.000 1.078 237 T HN -0.011 nan 8.240 nan 0.000 0.459 238 L N 2.821 124.004 121.223 -0.066 0.000 2.280 238 L HA 0.623 4.968 4.340 0.008 0.000 0.287 238 L C -0.166 176.590 176.870 -0.190 0.000 1.023 238 L CA -0.250 54.544 54.840 -0.076 0.000 0.819 238 L CB 1.044 43.153 42.059 0.083 0.000 1.212 238 L HN 0.692 nan 8.230 nan 0.000 0.420 239 E N 4.262 124.254 120.200 -0.347 0.000 2.133 239 E HA 0.674 5.028 4.350 0.008 0.000 0.274 239 E C -1.132 175.257 176.600 -0.353 0.000 0.930 239 E CA -0.804 55.358 56.400 -0.396 0.000 0.770 239 E CB 1.398 30.886 29.700 -0.353 0.000 1.104 239 E HN 0.824 nan 8.360 nan 0.000 0.403 240 A N 4.711 127.351 122.820 -0.299 0.000 2.309 240 A HA 0.386 4.710 4.320 0.008 0.000 0.298 240 A C -1.296 176.316 177.584 0.047 0.000 1.165 240 A CA -0.562 51.396 52.037 -0.131 0.000 0.821 240 A CB 0.408 19.439 19.000 0.052 0.000 1.102 240 A HN 0.600 nan 8.150 nan 0.000 0.500 241 W N 2.770 123.997 121.300 -0.122 0.000 2.278 241 W HA 0.467 5.132 4.660 0.008 0.000 0.317 241 W C -0.823 175.596 176.519 -0.166 0.000 1.030 241 W CA -1.120 56.119 57.345 -0.178 0.000 1.334 241 W CB 1.077 30.388 29.460 -0.249 0.000 1.215 241 W HN 0.335 nan 8.180 nan 0.000 0.405 242 V N 6.605 126.554 119.914 0.059 0.000 2.368 242 V HA 0.195 4.320 4.120 0.008 0.000 0.266 242 V C 0.386 176.473 176.094 -0.012 0.000 1.045 242 V CA -0.605 61.700 62.300 0.008 0.000 0.899 242 V CB 0.447 32.268 31.823 -0.004 0.000 1.006 242 V HN 0.128 nan 8.190 nan 0.000 0.470 243 I N 5.195 125.752 120.570 -0.021 0.000 2.352 243 I HA 0.334 4.509 4.170 0.008 0.000 0.290 243 I C 0.732 176.869 176.117 0.033 0.000 1.036 243 I CA -0.184 61.104 61.300 -0.020 0.000 1.336 243 I CB 0.324 38.298 38.000 -0.044 0.000 1.407 243 I HN 0.591 nan 8.210 nan 0.000 0.497 244 H N 3.760 122.765 119.070 -0.107 0.000 2.174 244 H HA 0.612 5.173 4.556 0.008 0.000 0.336 244 H C 1.053 176.370 175.328 -0.019 0.000 1.810 244 H CA 0.424 56.443 56.048 -0.048 0.000 1.416 244 H CB 0.561 30.310 29.762 -0.022 0.000 1.688 244 H HN 0.734 nan 8.280 nan 0.000 0.576 245 G N -2.021 106.858 108.800 0.132 0.000 3.504 245 G HA2 0.210 4.175 3.960 0.008 0.000 0.157 245 G HA3 0.210 4.175 3.960 0.008 0.000 0.157 245 G C 0.288 175.229 174.900 0.069 0.000 1.245 245 G CA -0.118 45.024 45.100 0.069 0.000 1.410 245 G HN 0.773 nan 8.290 nan 0.000 0.731 246 G N 1.008 109.838 108.800 0.049 0.000 2.384 246 G HA2 0.394 4.359 3.960 0.008 0.000 0.289 246 G HA3 0.394 4.359 3.960 0.008 0.000 0.289 246 G C 1.347 176.280 174.900 0.056 0.000 0.823 246 G CA 2.258 47.384 45.100 0.044 0.000 1.740 246 G HN 1.962 nan 8.290 nan 0.000 0.422 247 R N -0.686 119.844 120.500 0.051 0.000 2.458 247 R HA -0.242 4.102 4.340 0.008 0.000 0.153 247 R C 1.430 177.762 176.300 0.054 0.000 0.893 247 R CA 3.696 59.823 56.100 0.045 0.000 1.817 247 R CB -1.868 nan 30.300 nan 0.000 0.994 247 R HN 2.152 nan 8.270 nan 0.000 0.638 248 E N -2.317 117.925 120.200 0.070 0.000 4.442 248 E HA 0.598 4.953 4.350 0.008 0.000 0.185 248 E C 0.884 177.567 176.600 0.139 0.000 1.080 248 E CA 1.235 57.681 56.400 0.075 0.000 0.993 248 E CB -0.697 nan 29.700 nan 0.000 1.905 248 E HN 2.335 nan 8.360 nan 0.000 0.416 249 D N -1.817 118.663 120.400 0.134 0.000 3.515 249 D HA 0.392 5.037 4.640 0.008 0.000 0.247 249 D C 0.339 176.829 176.300 0.317 0.000 1.084 249 D CA 1.238 55.366 54.000 0.214 0.000 1.030 249 D CB -2.322 nan 40.800 nan 0.000 0.946 249 D HN 1.709 nan 8.370 nan 0.000 0.420 250 S N 0.837 116.631 115.700 0.156 0.000 2.677 250 S HA 0.448 4.922 4.470 0.008 0.000 0.246 250 S C 0.955 175.663 174.600 0.178 0.000 1.005 250 S CA 0.516 58.745 58.200 0.049 0.000 1.062 250 S CB -0.065 nan 63.200 nan 0.000 0.778 250 S HN 1.005 nan 8.310 nan 0.000 0.461 251 R N 0.584 121.269 120.500 0.309 0.000 2.441 251 R HA 0.317 4.662 4.340 0.008 0.000 0.284 251 R C -1.327 175.197 176.300 0.374 0.000 1.070 251 R CA -0.671 55.583 56.100 0.257 0.000 1.047 251 R CB 0.340 30.734 30.300 0.157 0.000 1.016 251 R HN 0.054 nan 8.270 nan 0.000 0.477 252 D N 3.942 124.494 120.400 0.254 0.000 2.398 252 D HA 0.025 4.670 4.640 0.008 0.000 0.250 252 D C 0.729 177.108 176.300 0.132 0.000 1.287 252 D CA -0.156 53.973 54.000 0.216 0.000 0.992 252 D CB 0.326 41.221 40.800 0.157 0.000 1.071 252 D HN 0.615 nan 8.370 nan 0.000 0.514 253 L N 2.422 123.709 121.223 0.106 0.000 2.610 253 L HA -0.041 4.304 4.340 0.008 0.000 0.232 253 L C 1.927 178.822 176.870 0.042 0.000 1.149 253 L CA -0.022 54.830 54.840 0.021 0.000 0.872 253 L CB -0.063 41.924 42.059 -0.119 0.000 0.992 253 L HN 0.487 nan 8.230 nan 0.000 0.447 254 c N -0.168 118.472 118.600 0.066 0.000 2.511 254 c HA -0.042 4.532 4.570 0.008 0.000 0.277 254 c C 2.356 176.506 174.090 0.099 0.000 1.451 254 c CA 0.228 56.613 56.329 0.092 0.000 1.735 254 c CB -0.711 41.847 42.510 0.080 0.000 1.704 254 c HN 0.532 nan 8.230 nan 0.000 0.571 255 Q N 0.291 120.137 119.800 0.076 0.000 2.356 255 Q HA 0.082 4.427 4.340 0.008 0.000 0.205 255 Q C 0.201 176.231 176.000 0.050 0.000 0.901 255 Q CA 0.207 56.048 55.803 0.064 0.000 0.938 255 Q CB -0.123 28.650 28.738 0.059 0.000 1.081 255 Q HN 0.698 nan 8.270 nan 0.000 0.517 256 D N 1.739 122.168 120.400 0.048 0.000 2.533 256 D HA -0.061 4.584 4.640 0.008 0.000 0.236 256 D C -1.564 174.761 176.300 0.042 0.000 1.137 256 D CA -0.992 53.032 54.000 0.040 0.000 0.867 256 D CB 1.175 41.998 40.800 0.038 0.000 1.170 256 D HN -0.122 nan 8.370 nan 0.000 0.474 257 P HA -0.206 nan 4.420 nan 0.000 0.217 257 P C 1.204 178.533 177.300 0.047 0.000 1.151 257 P CA 1.843 64.963 63.100 0.033 0.000 0.849 257 P CB -0.096 31.623 31.700 0.031 0.000 0.787 258 T N -3.967 110.633 114.554 0.077 0.000 2.995 258 T HA -0.048 4.307 4.350 0.008 0.000 0.269 258 T C 1.742 176.527 174.700 0.142 0.000 1.091 258 T CA 0.698 62.888 62.100 0.151 0.000 1.128 258 T CB -0.789 68.187 68.868 0.181 0.000 0.891 258 T HN -0.111 nan 8.240 nan 0.000 0.492 259 I N 0.912 121.524 120.570 0.070 0.000 2.333 259 I HA 0.044 4.219 4.170 0.008 0.000 0.246 259 I C 2.505 178.541 176.117 -0.135 0.000 1.106 259 I CA 0.938 62.239 61.300 0.001 0.000 1.411 259 I CB -0.762 37.297 38.000 0.099 0.000 1.082 259 I HN 0.192 nan 8.210 nan 0.000 0.420 260 K N 0.879 121.243 120.400 -0.061 0.000 2.103 260 K HA -0.217 4.108 4.320 0.008 0.000 0.207 260 K C 1.891 178.397 176.600 -0.155 0.000 1.048 260 K CA 1.162 57.393 56.287 -0.093 0.000 0.930 260 K CB -0.385 32.099 32.500 -0.027 0.000 0.716 260 K HN 0.470 nan 8.250 nan 0.000 0.444 261 E N 0.822 120.957 120.200 -0.109 0.000 2.047 261 E HA -0.140 4.215 4.350 0.008 0.000 0.191 261 E C 2.097 178.520 176.600 -0.293 0.000 0.987 261 E CA 0.618 56.957 56.400 -0.102 0.000 0.799 261 E CB -0.076 29.656 29.700 0.054 0.000 0.752 261 E HN 0.177 nan 8.360 nan 0.000 0.449 262 L N 1.098 121.993 121.223 -0.548 0.000 2.042 262 L HA -0.238 4.107 4.340 0.008 0.000 0.210 262 L C 2.610 178.942 176.870 -0.897 0.000 1.076 262 L CA 2.102 56.340 54.840 -1.004 0.000 0.749 262 L CB -0.399 40.963 42.059 -1.161 0.000 0.893 262 L HN 0.348 nan 8.230 nan 0.000 0.432 263 E N -0.834 118.786 120.200 -0.967 0.000 2.058 263 E HA -0.283 4.072 4.350 0.008 0.000 0.194 263 E C 2.218 178.538 176.600 -0.468 0.000 0.997 263 E CA 1.658 57.463 56.400 -0.993 0.000 0.801 263 E CB -0.102 29.230 29.700 -0.613 0.000 0.746 263 E HN 0.437 nan 8.360 nan 0.000 0.450 264 S N -0.275 115.233 115.700 -0.320 0.000 2.383 264 S HA -0.118 4.357 4.470 0.008 0.000 0.227 264 S C 1.980 176.473 174.600 -0.178 0.000 1.026 264 S CA 1.109 59.197 58.200 -0.186 0.000 0.981 264 S CB -0.332 62.795 63.200 -0.121 0.000 0.818 264 S HN 0.372 nan 8.310 nan 0.000 0.472 265 I N 2.620 123.050 120.570 -0.233 0.000 2.142 265 I HA -0.194 3.981 4.170 0.008 0.000 0.240 265 I C 2.380 178.375 176.117 -0.204 0.000 1.078 265 I CA 1.732 62.912 61.300 -0.199 0.000 1.343 265 I CB -0.491 37.355 38.000 -0.257 0.000 1.046 265 I HN 0.453 nan 8.210 nan 0.000 0.405 266 I N -1.787 118.621 120.570 -0.270 0.000 2.315 266 I HA -0.168 4.007 4.170 0.008 0.000 0.248 266 I C 2.557 178.611 176.117 -0.105 0.000 1.117 266 I CA 1.302 62.493 61.300 -0.181 0.000 1.404 266 I CB -0.975 36.938 38.000 -0.145 0.000 1.071 266 I HN 0.063 nan 8.210 nan 0.000 0.419 267 S N 1.505 117.140 115.700 -0.108 0.000 2.374 267 S HA -0.178 4.297 4.470 0.008 0.000 0.227 267 S C 1.877 176.448 174.600 -0.048 0.000 1.037 267 S CA 1.750 59.916 58.200 -0.057 0.000 1.024 267 S CB -0.288 62.879 63.200 -0.055 0.000 0.861 267 S HN 0.367 nan 8.310 nan 0.000 0.456 268 K N 1.162 121.526 120.400 -0.060 0.000 2.362 268 K HA 0.098 4.423 4.320 0.008 0.000 0.200 268 K C 1.745 178.326 176.600 -0.032 0.000 1.046 268 K CA 0.699 56.962 56.287 -0.040 0.000 0.952 268 K CB -0.063 32.415 32.500 -0.037 0.000 0.753 268 K HN 0.270 nan 8.250 nan 0.000 0.466 269 R N -0.013 120.461 120.500 -0.044 0.000 2.317 269 R HA 0.124 4.469 4.340 0.008 0.000 0.208 269 R C -0.103 176.181 176.300 -0.028 0.000 0.914 269 R CA 0.196 56.275 56.100 -0.035 0.000 1.060 269 R CB -0.403 29.865 30.300 -0.053 0.000 1.015 269 R HN 0.348 nan 8.270 nan 0.000 0.498 270 N N 0.731 119.417 118.700 -0.025 0.000 2.783 270 N HA -0.172 4.573 4.740 0.008 0.000 0.247 270 N C -1.090 174.411 175.510 -0.015 0.000 1.089 270 N CA -0.050 52.990 53.050 -0.016 0.000 0.690 270 N CB -0.581 37.897 38.487 -0.013 0.000 0.991 270 N HN 0.166 nan 8.380 nan 0.000 0.552 271 I N 0.852 121.414 120.570 -0.014 0.000 2.785 271 I HA 0.238 4.413 4.170 0.008 0.000 0.302 271 I C 0.338 176.464 176.117 0.016 0.000 1.069 271 I CA -0.744 60.552 61.300 -0.007 0.000 1.045 271 I CB 1.921 39.912 38.000 -0.015 0.000 1.236 271 I HN 0.102 nan 8.210 nan 0.000 0.429 272 Q N 2.957 122.767 119.800 0.017 0.000 2.327 272 Q HA 0.317 4.662 4.340 0.008 0.000 0.254 272 Q C -1.325 174.728 176.000 0.088 0.000 0.952 272 Q CA -0.130 55.695 55.803 0.037 0.000 0.884 272 Q CB 1.478 30.218 28.738 0.003 0.000 1.224 272 Q HN 0.372 nan 8.270 nan 0.000 0.422 273 F N 1.255 121.171 119.950 -0.056 0.000 2.458 273 F HA 0.464 4.996 4.527 0.008 0.000 0.336 273 F C -0.560 175.213 175.800 -0.044 0.000 1.114 273 F CA -0.445 57.516 58.000 -0.064 0.000 0.987 273 F CB 1.701 40.657 39.000 -0.072 0.000 1.130 273 F HN 0.377 nan 8.300 nan 0.000 0.458 274 S N 5.282 120.514 115.700 -0.779 0.000 2.542 274 S HA 0.755 5.230 4.470 0.008 0.000 0.293 274 S C -1.616 172.428 174.600 -0.927 0.000 1.089 274 S CA -0.481 57.348 58.200 -0.619 0.000 0.961 274 S CB 1.248 64.270 63.200 -0.297 0.000 1.062 274 S HN 0.931 nan 8.310 nan 0.000 0.483 275 c N 3.953 122.239 118.600 -0.523 0.000 2.608 275 c HA 0.813 5.388 4.570 0.008 0.000 0.325 275 c C -1.579 172.455 174.090 -0.093 0.000 1.147 275 c CA -0.553 55.582 56.329 -0.323 0.000 1.359 275 c CB 0.656 43.041 42.510 -0.208 0.000 1.912 275 c HN 0.964 nan 8.230 nan 0.000 0.466 276 K N 3.785 124.181 120.400 -0.007 0.000 2.397 276 K HA 0.484 4.809 4.320 0.008 0.000 0.253 276 K C -0.440 176.102 176.600 -0.096 0.000 0.932 276 K CA -0.290 55.980 56.287 -0.028 0.000 0.795 276 K CB 1.066 33.557 32.500 -0.015 0.000 1.159 276 K HN 0.689 nan 8.250 nan 0.000 0.424 277 N N 2.913 121.497 118.700 -0.193 0.000 2.497 277 N HA 0.218 4.963 4.740 0.008 0.000 0.271 277 N C -0.523 174.647 175.510 -0.567 0.000 1.142 277 N CA 0.093 52.896 53.050 -0.412 0.000 0.965 277 N CB 0.793 38.805 38.487 -0.791 0.000 1.077 277 N HN 0.430 nan 8.380 nan 0.000 0.462 278 I N 3.891 124.152 120.570 -0.515 0.000 2.388 278 I HA 0.105 4.280 4.170 0.008 0.000 0.281 278 I C 0.368 176.178 176.117 -0.511 0.000 1.046 278 I CA -0.503 60.491 61.300 -0.511 0.000 1.187 278 I CB 0.298 37.929 38.000 -0.615 0.000 1.351 278 I HN 0.491 nan 8.210 nan 0.000 0.472 279 Y N 4.174 124.234 120.300 -0.400 0.000 2.130 279 Y HA -0.078 4.476 4.550 0.008 0.000 0.287 279 Y C 2.180 177.951 175.900 -0.216 0.000 1.124 279 Y CA 0.902 58.699 58.100 -0.504 0.000 1.118 279 Y CB -0.201 38.022 38.460 -0.396 0.000 0.994 279 Y HN 0.543 nan 8.280 nan 0.000 0.497 280 R N 2.054 122.578 120.500 0.040 0.000 2.419 280 R HA 0.248 4.593 4.340 0.008 0.000 0.305 280 R C -2.498 173.841 176.300 0.066 0.000 1.242 280 R CA -1.470 54.658 56.100 0.047 0.000 1.105 280 R CB -1.394 nan 30.300 nan 0.000 1.116 280 R HN 0.208 nan 8.270 nan 0.000 0.523 281 P HA -0.075 nan 4.420 nan 0.000 0.221 281 P C -0.036 177.371 177.300 0.178 0.000 1.155 281 P CA 1.133 64.290 63.100 0.094 0.000 0.812 281 P CB 0.450 32.182 31.700 0.052 0.000 0.801 282 D N -0.571 119.897 120.400 0.114 0.000 2.305 282 D HA -0.059 4.586 4.640 0.008 0.000 0.206 282 D C 1.803 178.149 176.300 0.077 0.000 0.974 282 D CA 0.515 54.571 54.000 0.093 0.000 0.871 282 D CB -0.634 40.201 40.800 0.057 0.000 0.947 282 D HN 0.093 nan 8.370 nan 0.000 0.516 283 K N -0.299 120.150 120.400 0.082 0.000 2.155 283 K HA -0.100 4.225 4.320 0.008 0.000 0.203 283 K C 1.676 178.324 176.600 0.079 0.000 1.052 283 K CA 0.445 56.768 56.287 0.060 0.000 0.948 283 K CB -0.211 32.319 32.500 0.051 0.000 0.728 283 K HN 0.126 nan 8.250 nan 0.000 0.448 284 F N 1.672 121.607 119.950 -0.025 0.000 2.065 284 F HA -0.265 4.267 4.527 0.008 0.000 0.298 284 F C 1.815 177.615 175.800 -0.000 0.000 1.112 284 F CA 1.343 59.319 58.000 -0.039 0.000 1.212 284 F CB -0.353 38.604 39.000 -0.072 0.000 0.975 284 F HN -0.012 nan 8.300 nan 0.000 0.476 285 L N 0.092 121.255 121.223 -0.100 0.000 2.217 285 L HA -0.162 4.183 4.340 0.008 0.000 0.211 285 L C 2.212 178.994 176.870 -0.148 0.000 1.107 285 L CA 1.483 56.218 54.840 -0.174 0.000 0.783 285 L CB -0.943 41.129 42.059 0.022 0.000 0.919 285 L HN 0.313 nan 8.230 nan 0.000 0.442 286 Q N -1.160 118.589 119.800 -0.085 0.000 2.079 286 Q HA -0.168 4.177 4.340 0.008 0.000 0.200 286 Q C 2.417 178.355 176.000 -0.102 0.000 0.974 286 Q CA 2.048 57.809 55.803 -0.071 0.000 0.840 286 Q CB -0.198 28.520 28.738 -0.033 0.000 0.898 286 Q HN 0.502 nan 8.270 nan 0.000 0.430 287 C N -1.070 118.156 119.300 -0.124 0.000 2.446 287 C HA 0.008 4.473 4.460 0.008 0.000 0.279 287 C C 2.424 177.310 174.990 -0.173 0.000 1.366 287 C CA 0.208 59.153 59.018 -0.122 0.000 1.763 287 C CB -0.709 26.979 27.740 -0.088 0.000 1.929 287 C HN 0.328 nan 8.230 nan 0.000 0.509 288 V N 1.294 121.041 119.914 -0.277 0.000 2.307 288 V HA -0.216 3.909 4.120 0.008 0.000 0.245 288 V C 2.460 178.428 176.094 -0.210 0.000 1.045 288 V CA 2.164 64.291 62.300 -0.289 0.000 1.024 288 V CB -0.636 30.936 31.823 -0.417 0.000 0.651 288 V HN 0.539 nan 8.190 nan 0.000 0.449 289 K N 1.445 121.737 120.400 -0.180 0.000 2.031 289 K HA -0.056 4.269 4.320 0.008 0.000 0.205 289 K C 1.284 177.824 176.600 -0.100 0.000 1.049 289 K CA 1.444 57.651 56.287 -0.133 0.000 0.939 289 K CB -0.337 32.098 32.500 -0.109 0.000 0.717 289 K HN 0.584 nan 8.250 nan 0.000 0.438 290 N N 1.185 119.831 118.700 -0.089 0.000 3.301 290 N HA 0.285 5.030 4.740 0.008 0.000 0.289 290 N C -2.204 173.268 175.510 -0.065 0.000 1.343 290 N CA -0.558 52.452 53.050 -0.066 0.000 1.136 290 N CB -0.127 nan 38.487 nan 0.000 1.402 290 N HN 0.408 nan 8.380 nan 0.000 0.516 291 P HA 0.363 nan 4.420 nan 0.000 0.264 291 P C 0.608 177.882 177.300 -0.044 0.000 1.156 291 P CA 1.234 64.298 63.100 -0.060 0.000 0.756 291 P CB -0.351 nan 31.700 nan 0.000 0.764 292 E N 0.000 120.177 120.200 -0.039 0.000 2.725 292 E HA 0.000 4.355 4.350 0.008 0.000 0.291 292 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 292 E CB 0.000 nan 29.700 nan 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440