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 1mcx_1_A DATA FIRST_RESID 41 DATA SEQUENCE TFNPSSDVEA LHKAITVKGV DEATIIEILT KRTNAQRQQI KAAYLQEKGK DATA SEQUENCE PLDEALKKAL TGHLEEVALA LLKTPAQFDA DELRAAMKGL GTDEDTLNEI DATA SEQUENCE LASRTNREIR EINRVYKEEL KRDLAKDITS DTSGDYQKAL LSLAKGDRSE DATA SEQUENCE DLAINDDLAD TDARALYEAG ERRKGTDLNV FITILTTRSY PHLRRVFQKY DATA SEQUENCE SKYSKHDMNK VLDLELKGDI ENCLTVVVKC ATSKPMFFAE KLHQAMKGIG DATA SEQUENCE TRHKTLIRIM VSRSEIDMND IKACYQKLYG ISLCQAILDE TKGDYEKILV DATA SEQUENCE ALCG 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.765 174.700 0.108 0.000 1.109 41 T CA 0.000 62.147 62.100 0.078 0.000 1.349 41 T CB 0.000 68.915 68.868 0.079 0.000 0.612 42 F N 3.612 123.567 119.950 0.007 0.000 2.412 42 F HA 0.646 5.174 4.527 0.001 0.000 0.348 42 F C 0.012 175.817 175.800 0.009 0.000 1.102 42 F CA -0.415 57.590 58.000 0.008 0.000 1.196 42 F CB 0.698 39.703 39.000 0.008 0.000 1.144 42 F HN 0.252 nan 8.300 nan 0.000 0.541 43 N N 6.963 125.144 118.700 -0.865 0.000 2.479 43 N HA 0.345 5.086 4.740 0.001 0.000 0.261 43 N C -2.171 172.799 175.510 -0.900 0.000 0.979 43 N CA -1.921 50.751 53.050 -0.632 0.000 0.930 43 N CB 1.654 39.940 38.487 -0.335 0.000 1.172 43 N HN 0.351 nan 8.380 nan 0.000 0.499 44 P HA -0.101 nan 4.420 nan 0.000 0.223 44 P C 1.414 178.655 177.300 -0.098 0.000 1.151 44 P CA 0.409 63.413 63.100 -0.160 0.000 0.787 44 P CB 0.282 32.040 31.700 0.097 0.000 0.788 45 S N -0.220 115.407 115.700 -0.123 0.000 2.412 45 S HA -0.333 4.138 4.470 0.001 0.000 0.246 45 S C 2.279 176.852 174.600 -0.045 0.000 1.073 45 S CA 2.487 60.642 58.200 -0.074 0.000 1.186 45 S CB -1.320 61.827 63.200 -0.089 0.000 1.084 45 S HN 0.193 nan 8.310 nan 0.000 0.434 46 S N 0.532 116.193 115.700 -0.065 0.000 2.370 46 S HA -0.149 4.322 4.470 0.001 0.000 0.226 46 S C 1.627 176.238 174.600 0.018 0.000 1.033 46 S CA 1.812 59.996 58.200 -0.025 0.000 1.011 46 S CB -0.900 62.277 63.200 -0.038 0.000 0.852 46 S HN 0.651 nan 8.310 nan 0.000 0.457 47 D N 0.595 121.015 120.400 0.032 0.000 2.144 47 D HA -0.050 4.591 4.640 0.001 0.000 0.200 47 D C 2.094 178.466 176.300 0.121 0.000 0.978 47 D CA 0.960 55.013 54.000 0.089 0.000 0.833 47 D CB -0.444 40.441 40.800 0.142 0.000 0.961 47 D HN 0.304 nan 8.370 nan 0.000 0.470 48 V N 1.812 121.799 119.914 0.122 0.000 2.287 48 V HA -0.206 3.915 4.120 0.001 0.000 0.248 48 V C 2.409 178.610 176.094 0.178 0.000 1.053 48 V CA 1.564 63.977 62.300 0.189 0.000 1.027 48 V CB -0.291 31.593 31.823 0.101 0.000 0.646 48 V HN 0.132 nan 8.190 nan 0.000 0.447 49 E N 0.277 120.534 120.200 0.095 0.000 2.072 49 E HA -0.128 4.223 4.350 0.001 0.000 0.191 49 E C 2.365 179.042 176.600 0.128 0.000 0.985 49 E CA 1.426 57.884 56.400 0.097 0.000 0.801 49 E CB -0.565 29.161 29.700 0.044 0.000 0.750 49 E HN 0.567 nan 8.360 nan 0.000 0.452 50 A N 1.386 124.265 122.820 0.099 0.000 1.902 50 A HA -0.134 4.187 4.320 0.001 0.000 0.217 50 A C 2.402 180.046 177.584 0.101 0.000 1.181 50 A CA 1.073 53.159 52.037 0.082 0.000 0.623 50 A CB -0.712 18.325 19.000 0.062 0.000 0.818 50 A HN 0.156 nan 8.150 nan 0.000 0.443 51 L N -1.794 119.513 121.223 0.141 0.000 2.027 51 L HA -0.195 4.145 4.340 0.001 0.000 0.206 51 L C 2.676 179.673 176.870 0.211 0.000 1.074 51 L CA 1.827 56.753 54.840 0.143 0.000 0.745 51 L CB -0.677 41.465 42.059 0.139 0.000 0.898 51 L HN 0.613 nan 8.230 nan 0.000 0.433 52 H N 0.484 119.702 119.070 0.246 0.000 2.352 52 H HA -0.232 4.325 4.556 0.002 0.000 0.299 52 H C 2.282 177.678 175.328 0.113 0.000 1.097 52 H CA 2.050 58.241 56.048 0.239 0.000 1.311 52 H CB 0.070 29.904 29.762 0.120 0.000 1.377 52 H HN 0.102 nan 8.280 nan 0.000 0.504 53 K N -0.286 120.152 120.400 0.063 0.000 2.057 53 K HA -0.106 4.215 4.320 0.001 0.000 0.207 53 K C 2.205 178.780 176.600 -0.042 0.000 1.049 53 K CA 1.149 57.425 56.287 -0.018 0.000 0.931 53 K CB -0.258 32.264 32.500 0.036 0.000 0.714 53 K HN 0.355 nan 8.250 nan 0.000 0.440 54 A N 0.845 123.662 122.820 -0.005 0.000 2.014 54 A HA -0.022 4.299 4.320 0.001 0.000 0.218 54 A C 1.958 179.524 177.584 -0.031 0.000 1.163 54 A CA 0.888 52.919 52.037 -0.011 0.000 0.652 54 A CB -0.304 18.700 19.000 0.006 0.000 0.808 54 A HN 0.328 nan 8.150 nan 0.000 0.449 55 I N -0.104 120.440 120.570 -0.042 0.000 2.406 55 I HA -0.137 4.034 4.170 0.001 0.000 0.249 55 I C 2.503 178.567 176.117 -0.088 0.000 1.122 55 I CA 1.699 62.969 61.300 -0.049 0.000 1.431 55 I CB -0.126 37.871 38.000 -0.006 0.000 1.087 55 I HN 0.497 nan 8.210 nan 0.000 0.424 56 T N -2.156 112.297 114.554 -0.168 0.000 3.065 56 T HA 0.143 4.494 4.350 0.001 0.000 0.252 56 T C 0.747 175.390 174.700 -0.095 0.000 1.099 56 T CA -0.117 61.885 62.100 -0.164 0.000 1.063 56 T CB -0.312 68.375 68.868 -0.301 0.000 0.948 56 T HN 0.036 nan 8.240 nan 0.000 0.506 57 V N 2.379 122.249 119.914 -0.074 0.000 2.715 57 V HA 0.261 4.382 4.120 0.001 0.000 0.299 57 V C 0.510 176.584 176.094 -0.033 0.000 1.054 57 V CA -0.995 61.278 62.300 -0.044 0.000 1.077 57 V CB 0.688 32.493 31.823 -0.031 0.000 0.972 57 V HN 0.569 nan 8.190 nan 0.000 0.484 58 K N 5.188 125.574 120.400 -0.024 0.000 2.472 58 K HA 0.295 4.616 4.320 0.001 0.000 0.280 58 K C 1.084 177.674 176.600 -0.017 0.000 1.028 58 K CA 0.979 57.254 56.287 -0.019 0.000 1.045 58 K CB -0.062 32.430 32.500 -0.014 0.000 0.902 58 K HN 1.302 nan 8.250 nan 0.000 0.478 59 G N 1.807 110.598 108.800 -0.016 0.000 2.253 59 G HA2 -0.291 3.670 3.960 0.001 0.000 0.251 59 G HA3 -0.291 3.670 3.960 0.001 0.000 0.251 59 G C -0.104 174.786 174.900 -0.016 0.000 0.998 59 G CA -0.322 44.769 45.100 -0.014 0.000 0.621 59 G HN 1.087 nan 8.290 nan 0.000 0.524 60 V N 0.151 120.053 119.914 -0.020 0.000 3.532 60 V HA -0.152 3.969 4.120 0.001 0.000 0.505 60 V C 0.175 176.260 176.094 -0.015 0.000 0.682 60 V CA 0.867 63.154 62.300 -0.021 0.000 2.056 60 V CB -0.162 31.648 31.823 -0.021 0.000 2.484 60 V HN 0.981 nan 8.190 nan 0.000 0.509 61 D N 3.499 123.891 120.400 -0.014 0.000 2.524 61 D HA 0.432 5.073 4.640 0.001 0.000 0.222 61 D C 0.974 177.270 176.300 -0.006 0.000 1.142 61 D CA -0.307 53.688 54.000 -0.008 0.000 0.973 61 D CB 1.073 41.870 40.800 -0.006 0.000 1.025 61 D HN 0.624 nan 8.370 nan 0.000 0.519 62 E N 1.484 121.680 120.200 -0.006 0.000 2.110 62 E HA -0.133 4.218 4.350 0.001 0.000 0.193 62 E C 2.039 178.639 176.600 -0.001 0.000 0.988 62 E CA 1.298 57.696 56.400 -0.004 0.000 0.804 62 E CB -0.106 29.593 29.700 -0.001 0.000 0.745 62 E HN 0.525 nan 8.360 nan 0.000 0.458 63 A N 0.455 123.275 122.820 0.001 0.000 1.873 63 A HA -0.275 4.046 4.320 0.001 0.000 0.218 63 A C 2.414 179.999 177.584 0.002 0.000 1.193 63 A CA 2.354 54.392 52.037 0.002 0.000 0.629 63 A CB -1.216 17.785 19.000 0.002 0.000 0.826 63 A HN 0.289 nan 8.150 nan 0.000 0.447 64 T N 0.191 114.747 114.554 0.004 0.000 2.788 64 T HA -0.070 4.281 4.350 0.001 0.000 0.268 64 T C 1.777 176.482 174.700 0.008 0.000 1.044 64 T CA 1.460 63.565 62.100 0.008 0.000 1.139 64 T CB -0.423 68.452 68.868 0.012 0.000 0.867 64 T HN 0.436 nan 8.240 nan 0.000 0.454 65 I N 0.541 121.112 120.570 0.002 0.000 2.226 65 I HA -0.127 4.043 4.170 0.001 0.000 0.245 65 I C 2.195 178.307 176.117 -0.008 0.000 1.100 65 I CA 1.295 62.592 61.300 -0.006 0.000 1.374 65 I CB -0.400 37.590 38.000 -0.016 0.000 1.057 65 I HN 0.229 nan 8.210 nan 0.000 0.413 66 I N 0.532 121.099 120.570 -0.006 0.000 2.252 66 I HA -0.258 3.913 4.170 0.001 0.000 0.245 66 I C 2.432 178.544 176.117 -0.008 0.000 1.102 66 I CA 1.407 62.703 61.300 -0.007 0.000 1.385 66 I CB -0.300 37.698 38.000 -0.003 0.000 1.064 66 I HN 0.177 nan 8.210 nan 0.000 0.414 67 E N 1.013 121.212 120.200 -0.002 0.000 2.077 67 E HA -0.175 4.176 4.350 0.001 0.000 0.193 67 E C 2.187 178.790 176.600 0.005 0.000 0.989 67 E CA 1.278 57.679 56.400 0.000 0.000 0.800 67 E CB -0.064 29.639 29.700 0.006 0.000 0.746 67 E HN 0.420 nan 8.360 nan 0.000 0.452 68 I N 0.347 120.924 120.570 0.011 0.000 2.163 68 I HA -0.279 3.892 4.170 0.001 0.000 0.240 68 I C 2.152 178.273 176.117 0.007 0.000 1.081 68 I CA 0.949 62.262 61.300 0.021 0.000 1.353 68 I CB -0.294 37.727 38.000 0.034 0.000 1.054 68 I HN 0.122 nan 8.210 nan 0.000 0.407 69 L N 0.394 121.611 121.223 -0.009 0.000 2.042 69 L HA -0.230 4.111 4.340 0.001 0.000 0.210 69 L C 2.787 179.636 176.870 -0.036 0.000 1.076 69 L CA 2.178 57.002 54.840 -0.028 0.000 0.749 69 L CB -1.149 40.887 42.059 -0.038 0.000 0.893 69 L HN 0.456 nan 8.230 nan 0.000 0.432 70 T N -4.136 110.399 114.554 -0.030 0.000 3.014 70 T HA -0.044 4.307 4.350 0.001 0.000 0.263 70 T C 1.796 176.477 174.700 -0.031 0.000 1.078 70 T CA 0.300 62.379 62.100 -0.036 0.000 1.135 70 T CB -0.028 68.820 68.868 -0.034 0.000 0.895 70 T HN 0.065 nan 8.240 nan 0.000 0.480 71 K N 0.715 121.103 120.400 -0.019 0.000 2.418 71 K HA 0.201 4.522 4.320 0.001 0.000 0.195 71 K C 0.690 177.278 176.600 -0.021 0.000 1.035 71 K CA 0.268 56.548 56.287 -0.012 0.000 1.003 71 K CB 0.159 32.663 32.500 0.006 0.000 0.793 71 K HN 0.353 nan 8.250 nan 0.000 0.494 72 R N 1.021 121.499 120.500 -0.036 0.000 2.604 72 R HA 0.191 4.532 4.340 0.001 0.000 0.287 72 R C 0.363 176.601 176.300 -0.103 0.000 0.970 72 R CA -0.307 55.746 56.100 -0.078 0.000 0.946 72 R CB 1.068 31.324 30.300 -0.073 0.000 1.127 72 R HN 0.071 nan 8.270 nan 0.000 0.473 73 T N -1.609 112.857 114.554 -0.146 0.000 2.766 73 T HA 0.013 4.364 4.350 0.001 0.000 0.295 73 T C 1.300 175.925 174.700 -0.125 0.000 1.024 73 T CA -0.557 61.468 62.100 -0.125 0.000 1.018 73 T CB 0.889 69.677 68.868 -0.133 0.000 1.002 73 T HN 0.496 nan 8.240 nan 0.000 0.532 74 N N 0.691 119.335 118.700 -0.092 0.000 2.120 74 N HA -0.164 4.576 4.740 0.001 0.000 0.188 74 N C 2.116 177.578 175.510 -0.080 0.000 1.024 74 N CA 1.491 54.494 53.050 -0.077 0.000 0.852 74 N CB -0.661 37.794 38.487 -0.054 0.000 1.003 74 N HN 0.806 nan 8.380 nan 0.000 0.424 75 A N 0.873 123.639 122.820 -0.090 0.000 1.933 75 A HA -0.164 4.157 4.320 0.001 0.000 0.218 75 A C 2.178 179.684 177.584 -0.130 0.000 1.175 75 A CA 1.300 53.286 52.037 -0.086 0.000 0.628 75 A CB -0.569 18.381 19.000 -0.082 0.000 0.814 75 A HN 0.485 nan 8.150 nan 0.000 0.444 76 Q N -0.849 118.805 119.800 -0.243 0.000 2.119 76 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 76 Q C 2.304 178.211 176.000 -0.155 0.000 0.972 76 Q CA 1.246 56.803 55.803 -0.411 0.000 0.847 76 Q CB -0.118 28.149 28.738 -0.783 0.000 0.903 76 Q HN 0.632 nan 8.270 nan 0.000 0.433 77 R N 0.143 120.582 120.500 -0.102 0.000 2.096 77 R HA -0.128 4.213 4.340 0.001 0.000 0.235 77 R C 2.225 178.524 176.300 -0.002 0.000 1.127 77 R CA 0.957 57.036 56.100 -0.034 0.000 0.968 77 R CB -0.040 30.230 30.300 -0.051 0.000 0.861 77 R HN 0.239 nan 8.270 nan 0.000 0.440 78 Q N 0.804 120.598 119.800 -0.011 0.000 2.124 78 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 78 Q C 1.984 178.012 176.000 0.047 0.000 0.977 78 Q CA 1.551 57.362 55.803 0.013 0.000 0.850 78 Q CB -0.144 28.597 28.738 0.006 0.000 0.901 78 Q HN 0.511 nan 8.270 nan 0.000 0.429 79 Q N -0.140 119.701 119.800 0.067 0.000 2.119 79 Q HA -0.023 4.318 4.340 0.001 0.000 0.201 79 Q C 2.221 178.314 176.000 0.156 0.000 0.972 79 Q CA 0.745 56.626 55.803 0.129 0.000 0.847 79 Q CB -0.002 28.867 28.738 0.219 0.000 0.903 79 Q HN 0.370 nan 8.270 nan 0.000 0.433 80 I N 0.707 121.380 120.570 0.172 0.000 2.226 80 I HA -0.297 3.874 4.170 0.001 0.000 0.245 80 I C 2.071 178.273 176.117 0.142 0.000 1.100 80 I CA 1.240 62.644 61.300 0.173 0.000 1.374 80 I CB -0.215 37.879 38.000 0.157 0.000 1.057 80 I HN 0.134 nan 8.210 nan 0.000 0.413 81 K N 1.029 121.484 120.400 0.093 0.000 2.032 81 K HA -0.167 4.154 4.320 0.001 0.000 0.209 81 K C 2.298 178.967 176.600 0.114 0.000 1.048 81 K CA 1.661 57.997 56.287 0.082 0.000 0.927 81 K CB -0.336 32.186 32.500 0.037 0.000 0.712 81 K HN 0.309 nan 8.250 nan 0.000 0.441 82 A N 1.404 124.279 122.820 0.091 0.000 1.902 82 A HA -0.149 4.171 4.320 0.001 0.000 0.217 82 A C 2.368 180.001 177.584 0.082 0.000 1.181 82 A CA 1.975 54.058 52.037 0.077 0.000 0.623 82 A CB -0.787 18.251 19.000 0.062 0.000 0.818 82 A HN 0.355 nan 8.150 nan 0.000 0.443 83 A N -1.694 121.182 122.820 0.094 0.000 1.873 83 A HA -0.092 4.229 4.320 0.001 0.000 0.215 83 A C 2.139 179.765 177.584 0.070 0.000 1.186 83 A CA 1.586 53.665 52.037 0.069 0.000 0.616 83 A CB -0.874 18.167 19.000 0.069 0.000 0.823 83 A HN 0.680 nan 8.150 nan 0.000 0.442 84 Y N -0.014 120.291 120.300 0.010 0.000 2.151 84 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 84 Y C 2.077 177.970 175.900 -0.013 0.000 1.166 84 Y CA 2.017 60.117 58.100 0.000 0.000 1.163 84 Y CB -0.232 38.242 38.460 0.023 0.000 0.974 84 Y HN 0.284 nan 8.280 nan 0.000 0.511 85 L N 0.547 121.873 121.223 0.171 0.000 2.093 85 L HA -0.195 4.146 4.340 0.001 0.000 0.208 85 L C 2.399 179.260 176.870 -0.016 0.000 1.085 85 L CA 2.173 57.065 54.840 0.087 0.000 0.755 85 L CB -1.030 41.087 42.059 0.097 0.000 0.904 85 L HN 0.429 nan 8.230 nan 0.000 0.435 86 Q N -1.097 118.693 119.800 -0.018 0.000 2.083 86 Q HA -0.167 4.174 4.340 0.001 0.000 0.198 86 Q C 1.827 177.773 176.000 -0.089 0.000 0.969 86 Q CA 1.483 57.263 55.803 -0.039 0.000 0.838 86 Q CB 0.090 28.817 28.738 -0.019 0.000 0.900 86 Q HN 0.542 nan 8.270 nan 0.000 0.436 87 E N -0.013 120.103 120.200 -0.139 0.000 2.170 87 E HA -0.055 4.296 4.350 0.001 0.000 0.191 87 E C 1.408 177.830 176.600 -0.298 0.000 0.981 87 E CA 0.695 56.977 56.400 -0.197 0.000 0.830 87 E CB 0.320 29.899 29.700 -0.203 0.000 0.775 87 E HN 0.184 nan 8.360 nan 0.000 0.470 88 K N -0.698 119.449 120.400 -0.422 0.000 2.355 88 K HA 0.192 4.513 4.320 0.001 0.000 0.198 88 K C 1.101 177.549 176.600 -0.253 0.000 1.039 88 K CA 0.534 56.523 56.287 -0.497 0.000 1.075 88 K CB 1.163 33.082 32.500 -0.969 0.000 0.870 88 K HN 0.204 nan 8.250 nan 0.000 0.540 89 G N 2.169 110.876 108.800 -0.154 0.000 2.168 89 G HA2 -0.323 3.638 3.960 0.001 0.000 0.263 89 G HA3 -0.323 3.638 3.960 0.001 0.000 0.263 89 G C 0.103 175.005 174.900 0.004 0.000 0.977 89 G CA 0.964 46.029 45.100 -0.058 0.000 0.659 89 G HN 0.324 nan 8.290 nan 0.000 0.533 90 K N 0.323 120.753 120.400 0.050 0.000 2.468 90 K HA 0.570 4.891 4.320 0.001 0.000 0.252 90 K C -2.904 173.833 176.600 0.230 0.000 0.932 90 K CA -2.347 54.018 56.287 0.129 0.000 0.794 90 K CB 2.298 34.890 32.500 0.154 0.000 1.241 90 K HN -0.081 nan 8.250 nan 0.000 0.428 91 P HA -0.065 nan 4.420 nan 0.000 0.265 91 P C 0.394 177.750 177.300 0.093 0.000 1.193 91 P CA -0.261 62.916 63.100 0.128 0.000 0.765 91 P CB 0.529 32.267 31.700 0.063 0.000 0.823 92 L N 4.261 125.480 121.223 -0.007 0.000 2.083 92 L HA -0.190 4.151 4.340 0.001 0.000 0.209 92 L C 1.737 178.490 176.870 -0.195 0.000 1.083 92 L CA 2.120 56.759 54.840 -0.335 0.000 0.752 92 L CB -1.121 40.711 42.059 -0.377 0.000 0.899 92 L HN 0.417 nan 8.230 nan 0.000 0.433 93 D N -1.560 118.786 120.400 -0.091 0.000 2.117 93 D HA -0.229 4.412 4.640 0.001 0.000 0.197 93 D C 1.671 177.945 176.300 -0.044 0.000 0.987 93 D CA 1.290 55.252 54.000 -0.064 0.000 0.829 93 D CB -0.487 40.293 40.800 -0.034 0.000 0.961 93 D HN 0.383 nan 8.370 nan 0.000 0.460 94 E N 0.929 121.118 120.200 -0.017 0.000 2.110 94 E HA -0.067 4.284 4.350 0.001 0.000 0.193 94 E C 2.258 178.858 176.600 -0.000 0.000 0.988 94 E CA 1.184 57.584 56.400 0.001 0.000 0.804 94 E CB -0.444 29.271 29.700 0.025 0.000 0.745 94 E HN 0.469 nan 8.360 nan 0.000 0.458 95 A N 1.226 124.045 122.820 -0.002 0.000 1.902 95 A HA -0.128 4.192 4.320 0.001 0.000 0.217 95 A C 2.357 179.920 177.584 -0.034 0.000 1.181 95 A CA 1.051 53.093 52.037 0.009 0.000 0.623 95 A CB -0.664 18.348 19.000 0.019 0.000 0.818 95 A HN 0.184 nan 8.150 nan 0.000 0.443 96 L N -0.959 120.219 121.223 -0.075 0.000 2.217 96 L HA -0.143 4.198 4.340 0.001 0.000 0.211 96 L C 2.471 179.313 176.870 -0.046 0.000 1.107 96 L CA 1.203 56.002 54.840 -0.068 0.000 0.783 96 L CB -0.416 41.591 42.059 -0.087 0.000 0.919 96 L HN 0.388 nan 8.230 nan 0.000 0.442 97 K N 0.283 120.661 120.400 -0.037 0.000 2.097 97 K HA -0.227 4.093 4.320 0.001 0.000 0.206 97 K C 2.178 178.761 176.600 -0.028 0.000 1.049 97 K CA 1.311 57.579 56.287 -0.031 0.000 0.933 97 K CB -0.036 32.451 32.500 -0.022 0.000 0.717 97 K HN 0.194 nan 8.250 nan 0.000 0.442 98 K N 0.537 120.925 120.400 -0.019 0.000 2.076 98 K HA -0.032 4.289 4.320 0.001 0.000 0.204 98 K C 2.061 178.649 176.600 -0.020 0.000 1.051 98 K CA 0.980 57.258 56.287 -0.015 0.000 0.949 98 K CB 0.025 32.524 32.500 -0.002 0.000 0.726 98 K HN 0.076 nan 8.250 nan 0.000 0.443 99 A N 1.413 124.220 122.820 -0.022 0.000 1.929 99 A HA 0.103 4.424 4.320 0.001 0.000 0.216 99 A C 1.164 178.730 177.584 -0.030 0.000 1.176 99 A CA 0.603 52.624 52.037 -0.026 0.000 0.628 99 A CB -0.181 18.802 19.000 -0.028 0.000 0.816 99 A HN 0.213 nan 8.150 nan 0.000 0.444 100 L N -0.690 120.512 121.223 -0.034 0.000 2.416 100 L HA 0.545 4.886 4.340 0.001 0.000 0.263 100 L C 0.427 177.269 176.870 -0.047 0.000 1.065 100 L CA -0.336 54.482 54.840 -0.037 0.000 0.798 100 L CB 1.681 43.718 42.059 -0.036 0.000 1.267 100 L HN 0.346 nan 8.230 nan 0.000 0.467 101 T N -2.769 111.752 114.554 -0.056 0.000 2.864 101 T HA 0.650 5.001 4.350 0.001 0.000 0.299 101 T C 0.254 174.879 174.700 -0.124 0.000 1.166 101 T CA -0.094 61.957 62.100 -0.081 0.000 1.007 101 T CB 1.570 70.395 68.868 -0.072 0.000 1.219 101 T HN 1.047 nan 8.240 nan 0.000 0.506 102 G N 1.429 110.117 108.800 -0.186 0.000 2.652 102 G HA2 -0.350 3.611 3.960 0.001 0.000 0.318 102 G HA3 -0.350 3.611 3.960 0.001 0.000 0.318 102 G C 0.772 175.419 174.900 -0.423 0.000 1.295 102 G CA 0.937 45.832 45.100 -0.343 0.000 0.999 102 G HN 1.040 nan 8.290 nan 0.000 0.548 103 H N -0.241 118.617 119.070 -0.354 0.000 2.423 103 H HA -0.010 4.547 4.556 0.001 0.000 0.297 103 H C 2.707 177.892 175.328 -0.238 0.000 1.075 103 H CA 1.664 57.393 56.048 -0.531 0.000 1.342 103 H CB -0.335 28.580 29.762 -1.411 0.000 1.395 103 H HN 0.351 nan 8.280 nan 0.000 0.530 104 L N 1.491 122.699 121.223 -0.025 0.000 2.017 104 L HA -0.145 4.196 4.340 0.001 0.000 0.208 104 L C 2.449 179.331 176.870 0.019 0.000 1.073 104 L CA 1.939 56.824 54.840 0.074 0.000 0.745 104 L CB -0.615 41.476 42.059 0.053 0.000 0.894 104 L HN 0.206 nan 8.230 nan 0.000 0.432 105 E N -0.820 119.358 120.200 -0.036 0.000 2.085 105 E HA -0.262 4.089 4.350 0.001 0.000 0.194 105 E C 1.877 178.461 176.600 -0.027 0.000 0.994 105 E CA 1.467 57.842 56.400 -0.042 0.000 0.801 105 E CB -0.050 29.610 29.700 -0.066 0.000 0.743 105 E HN 0.549 nan 8.360 nan 0.000 0.453 106 E N 0.187 120.374 120.200 -0.021 0.000 2.110 106 E HA -0.134 4.217 4.350 0.001 0.000 0.193 106 E C 2.296 178.915 176.600 0.031 0.000 0.988 106 E CA 0.960 57.370 56.400 0.017 0.000 0.804 106 E CB -0.207 29.520 29.700 0.046 0.000 0.745 106 E HN 0.241 nan 8.360 nan 0.000 0.458 107 V N 1.627 121.577 119.914 0.060 0.000 2.358 107 V HA -0.217 3.904 4.120 0.001 0.000 0.246 107 V C 2.456 178.526 176.094 -0.040 0.000 1.047 107 V CA 1.729 64.052 62.300 0.038 0.000 1.035 107 V CB -0.919 30.970 31.823 0.111 0.000 0.658 107 V HN 0.234 nan 8.190 nan 0.000 0.452 108 A N 0.054 122.859 122.820 -0.026 0.000 1.877 108 A HA -0.161 4.160 4.320 0.001 0.000 0.216 108 A C 2.211 179.749 177.584 -0.078 0.000 1.186 108 A CA 1.867 53.873 52.037 -0.052 0.000 0.620 108 A CB -0.586 18.390 19.000 -0.041 0.000 0.822 108 A HN 0.507 nan 8.150 nan 0.000 0.443 109 L N -0.883 120.302 121.223 -0.064 0.000 2.083 109 L HA -0.175 4.166 4.340 0.001 0.000 0.209 109 L C 3.060 179.864 176.870 -0.110 0.000 1.083 109 L CA 0.957 55.759 54.840 -0.063 0.000 0.752 109 L CB -0.614 41.428 42.059 -0.028 0.000 0.899 109 L HN 0.445 nan 8.230 nan 0.000 0.433 110 A N 0.294 123.006 122.820 -0.180 0.000 1.902 110 A HA -0.141 4.180 4.320 0.001 0.000 0.217 110 A C 2.255 179.539 177.584 -0.499 0.000 1.181 110 A CA 1.310 53.063 52.037 -0.474 0.000 0.623 110 A CB -0.626 17.985 19.000 -0.647 0.000 0.818 110 A HN 0.357 nan 8.150 nan 0.000 0.443 111 L N -0.641 120.401 121.223 -0.302 0.000 2.141 111 L HA -0.126 4.215 4.340 0.001 0.000 0.209 111 L C 2.324 179.103 176.870 -0.152 0.000 1.094 111 L CA 0.757 55.466 54.840 -0.219 0.000 0.763 111 L CB -0.391 41.581 42.059 -0.145 0.000 0.908 111 L HN 0.369 nan 8.230 nan 0.000 0.437 112 L N -0.714 120.435 121.223 -0.123 0.000 2.291 112 L HA -0.072 4.268 4.340 0.001 0.000 0.214 112 L C 1.023 177.859 176.870 -0.056 0.000 1.120 112 L CA 0.561 55.354 54.840 -0.079 0.000 0.799 112 L CB -0.280 41.739 42.059 -0.067 0.000 0.925 112 L HN 0.143 nan 8.230 nan 0.000 0.446 113 K N 0.646 121.008 120.400 -0.065 0.000 2.237 113 K HA 0.124 4.445 4.320 0.001 0.000 0.270 113 K C 0.560 177.165 176.600 0.009 0.000 1.015 113 K CA -0.214 56.072 56.287 -0.002 0.000 0.949 113 K CB 0.818 33.352 32.500 0.057 0.000 0.976 113 K HN 0.044 nan 8.250 nan 0.000 0.472 114 T N -0.384 114.196 114.554 0.043 0.000 2.813 114 T HA 0.085 4.436 4.350 0.001 0.000 0.297 114 T C -1.882 172.876 174.700 0.097 0.000 1.036 114 T CA -1.531 60.598 62.100 0.047 0.000 1.044 114 T CB 0.776 69.672 68.868 0.047 0.000 0.993 114 T HN 0.258 nan 8.240 nan 0.000 0.535 115 P HA -0.069 nan 4.420 nan 0.000 0.216 115 P C 1.658 179.052 177.300 0.157 0.000 1.153 115 P CA 1.662 64.845 63.100 0.139 0.000 0.858 115 P CB -0.291 31.463 31.700 0.090 0.000 0.789 116 A N -0.558 122.329 122.820 0.113 0.000 1.930 116 A HA -0.236 4.085 4.320 0.001 0.000 0.217 116 A C 2.207 179.863 177.584 0.120 0.000 1.175 116 A CA 1.465 53.564 52.037 0.104 0.000 0.627 116 A CB -1.211 17.838 19.000 0.081 0.000 0.815 116 A HN 0.199 nan 8.150 nan 0.000 0.443 117 Q N -1.864 118.011 119.800 0.125 0.000 2.119 117 Q HA -0.133 4.208 4.340 0.001 0.000 0.201 117 Q C 1.911 178.022 176.000 0.185 0.000 0.972 117 Q CA 1.445 57.323 55.803 0.125 0.000 0.847 117 Q CB -0.279 28.520 28.738 0.102 0.000 0.903 117 Q HN 0.700 nan 8.270 nan 0.000 0.433 118 F N 2.176 122.150 119.950 0.039 0.000 2.113 118 F HA -0.172 4.356 4.527 0.001 0.000 0.297 118 F C 1.472 177.310 175.800 0.063 0.000 1.103 118 F CA 1.431 59.457 58.000 0.043 0.000 1.248 118 F CB -0.233 38.787 39.000 0.033 0.000 0.999 118 F HN -0.007 nan 8.300 nan 0.000 0.475 119 D N 0.330 120.724 120.400 -0.011 0.000 2.117 119 D HA -0.128 4.513 4.640 0.001 0.000 0.197 119 D C 2.396 178.692 176.300 -0.007 0.000 0.987 119 D CA 1.486 55.434 54.000 -0.087 0.000 0.829 119 D CB -0.696 40.117 40.800 0.020 0.000 0.961 119 D HN 0.342 nan 8.370 nan 0.000 0.460 120 A N 1.071 123.943 122.820 0.086 0.000 1.877 120 A HA -0.203 4.118 4.320 0.001 0.000 0.216 120 A C 1.860 179.514 177.584 0.117 0.000 1.186 120 A CA 1.806 53.961 52.037 0.198 0.000 0.620 120 A CB -0.490 18.621 19.000 0.186 0.000 0.822 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 D N -0.292 120.129 120.400 0.036 0.000 2.117 121 D HA -0.119 4.522 4.640 0.001 0.000 0.197 121 D C 1.982 178.273 176.300 -0.016 0.000 0.987 121 D CA 1.229 55.235 54.000 0.010 0.000 0.829 121 D CB -0.261 40.571 40.800 0.054 0.000 0.961 121 D HN 0.422 nan 8.370 nan 0.000 0.460 122 E N 0.326 120.458 120.200 -0.114 0.000 2.077 122 E HA -0.093 4.258 4.350 0.001 0.000 0.193 122 E C 2.519 179.107 176.600 -0.021 0.000 0.989 122 E CA 0.281 56.602 56.400 -0.133 0.000 0.800 122 E CB -0.259 29.253 29.700 -0.315 0.000 0.746 122 E HN 0.355 nan 8.360 nan 0.000 0.452 123 L N 0.493 121.733 121.223 0.029 0.000 2.017 123 L HA -0.180 4.161 4.340 0.001 0.000 0.208 123 L C 2.715 179.668 176.870 0.139 0.000 1.073 123 L CA 1.122 56.010 54.840 0.081 0.000 0.745 123 L CB -0.388 41.726 42.059 0.093 0.000 0.894 123 L HN 0.053 nan 8.230 nan 0.000 0.432 124 R N 0.984 121.608 120.500 0.207 0.000 2.083 124 R HA -0.144 4.197 4.340 0.001 0.000 0.237 124 R C 2.152 178.500 176.300 0.081 0.000 1.137 124 R CA 1.915 58.114 56.100 0.165 0.000 0.951 124 R CB -0.851 29.466 30.300 0.029 0.000 0.851 124 R HN 0.291 nan 8.270 nan 0.000 0.434 125 A N 0.064 122.915 122.820 0.050 0.000 2.019 125 A HA 0.021 4.342 4.320 0.001 0.000 0.219 125 A C 2.264 179.875 177.584 0.045 0.000 1.164 125 A CA 1.614 53.674 52.037 0.038 0.000 0.644 125 A CB -0.827 18.191 19.000 0.029 0.000 0.805 125 A HN 0.519 nan 8.150 nan 0.000 0.449 126 A N -1.239 121.612 122.820 0.051 0.000 2.067 126 A HA 0.163 4.483 4.320 0.001 0.000 0.217 126 A C 2.061 179.681 177.584 0.060 0.000 1.156 126 A CA 1.425 53.494 52.037 0.054 0.000 0.683 126 A CB -0.302 18.731 19.000 0.056 0.000 0.808 126 A HN 0.529 nan 8.150 nan 0.000 0.455 127 M N -1.379 118.259 119.600 0.064 0.000 2.653 127 M HA 0.149 4.630 4.480 0.001 0.000 0.259 127 M C 0.826 177.158 176.300 0.054 0.000 1.244 127 M CA 0.100 55.437 55.300 0.061 0.000 1.163 127 M CB 0.147 32.786 32.600 0.066 0.000 1.309 127 M HN 0.165 nan 8.290 nan 0.000 0.509 128 K N 2.053 122.484 120.400 0.052 0.000 2.511 128 K HA 0.233 4.554 4.320 0.001 0.000 0.280 128 K C 0.255 176.875 176.600 0.033 0.000 1.008 128 K CA 1.015 57.326 56.287 0.039 0.000 1.050 128 K CB 0.069 32.587 32.500 0.031 0.000 0.889 128 K HN 0.357 nan 8.250 nan 0.000 0.484 129 G N 2.711 111.528 108.800 0.028 0.000 2.728 129 G HA2 -0.238 3.723 3.960 0.001 0.000 0.294 129 G HA3 -0.238 3.723 3.960 0.001 0.000 0.294 129 G C -0.658 174.258 174.900 0.027 0.000 1.342 129 G CA -0.444 44.671 45.100 0.025 0.000 0.866 129 G HN 0.771 nan 8.290 nan 0.000 0.534 130 L N 1.226 122.463 121.223 0.023 0.000 2.490 130 L HA 0.470 4.811 4.340 0.001 0.000 0.274 130 L C 1.461 178.348 176.870 0.028 0.000 1.201 130 L CA 1.615 56.469 54.840 0.023 0.000 0.869 130 L CB -0.082 41.988 42.059 0.019 0.000 1.123 130 L HN 2.864 nan 8.230 nan 0.000 0.484 131 G N 3.459 112.277 108.800 0.030 0.000 2.693 131 G HA2 -0.187 3.774 3.960 0.001 0.000 0.226 131 G HA3 -0.187 3.774 3.960 0.001 0.000 0.226 131 G C -0.525 174.403 174.900 0.047 0.000 1.354 131 G CA -0.278 44.843 45.100 0.035 0.000 0.873 131 G HN 0.879 nan 8.290 nan 0.000 0.562 132 T N -0.142 114.445 114.554 0.055 0.000 2.993 132 T HA 0.480 4.831 4.350 0.001 0.000 0.312 132 T C -1.172 173.571 174.700 0.071 0.000 1.115 132 T CA -0.128 62.016 62.100 0.073 0.000 1.027 132 T CB 2.008 70.941 68.868 0.108 0.000 1.116 132 T HN 0.794 nan 8.240 nan 0.000 0.464 133 D N 1.882 122.326 120.400 0.074 0.000 2.563 133 D HA 0.226 4.867 4.640 0.001 0.000 0.222 133 D C 0.982 177.340 176.300 0.096 0.000 1.145 133 D CA -0.391 53.651 54.000 0.070 0.000 1.001 133 D CB 0.519 41.356 40.800 0.062 0.000 1.049 133 D HN 0.425 nan 8.370 nan 0.000 0.515 134 E N 0.820 121.083 120.200 0.106 0.000 2.097 134 E HA -0.191 4.160 4.350 0.001 0.000 0.196 134 E C 1.333 178.020 176.600 0.144 0.000 1.000 134 E CA 1.285 57.781 56.400 0.161 0.000 0.804 134 E CB 0.096 29.821 29.700 0.041 0.000 0.740 134 E HN 0.464 nan 8.360 nan 0.000 0.454 135 D N -0.154 120.303 120.400 0.094 0.000 2.149 135 D HA -0.130 4.511 4.640 0.001 0.000 0.198 135 D C 1.793 178.172 176.300 0.132 0.000 0.990 135 D CA 1.570 55.634 54.000 0.107 0.000 0.839 135 D CB -0.353 40.496 40.800 0.082 0.000 0.948 135 D HN 0.212 nan 8.370 nan 0.000 0.460 136 T N 1.158 115.778 114.554 0.111 0.000 2.857 136 T HA 0.004 4.355 4.350 0.001 0.000 0.266 136 T C 2.274 177.037 174.700 0.106 0.000 1.048 136 T CA 0.273 62.436 62.100 0.105 0.000 1.139 136 T CB -0.089 68.822 68.868 0.071 0.000 0.874 136 T HN 0.112 nan 8.240 nan 0.000 0.455 137 L N 1.231 122.517 121.223 0.105 0.000 2.046 137 L HA -0.130 4.211 4.340 0.001 0.000 0.208 137 L C 2.553 179.482 176.870 0.098 0.000 1.077 137 L CA 1.017 55.908 54.840 0.085 0.000 0.747 137 L CB -0.662 41.449 42.059 0.086 0.000 0.896 137 L HN 0.217 nan 8.230 nan 0.000 0.432 138 N N 0.066 118.851 118.700 0.143 0.000 2.084 138 N HA -0.234 4.507 4.740 0.001 0.000 0.190 138 N C 1.725 177.295 175.510 0.100 0.000 1.030 138 N CA 1.446 54.572 53.050 0.126 0.000 0.849 138 N CB -0.330 38.241 38.487 0.140 0.000 1.012 138 N HN 0.409 nan 8.380 nan 0.000 0.423 139 E N 0.802 121.112 120.200 0.183 0.000 2.058 139 E HA -0.161 4.190 4.350 0.001 0.000 0.194 139 E C 1.917 178.657 176.600 0.234 0.000 0.997 139 E CA 1.063 57.639 56.400 0.293 0.000 0.801 139 E CB -0.111 29.822 29.700 0.387 0.000 0.746 139 E HN 0.316 nan 8.360 nan 0.000 0.450 140 I N 0.646 121.320 120.570 0.175 0.000 2.193 140 I HA -0.236 3.935 4.170 0.001 0.000 0.240 140 I C 2.505 178.682 176.117 0.099 0.000 1.084 140 I CA 0.725 62.110 61.300 0.142 0.000 1.365 140 I CB -0.178 37.870 38.000 0.080 0.000 1.064 140 I HN 0.183 nan 8.210 nan 0.000 0.410 141 L N 0.528 121.788 121.223 0.061 0.000 2.275 141 L HA -0.135 4.205 4.340 0.001 0.000 0.215 141 L C 2.571 179.469 176.870 0.045 0.000 1.119 141 L CA 0.992 55.852 54.840 0.032 0.000 0.790 141 L CB -0.532 41.526 42.059 -0.003 0.000 0.919 141 L HN 0.252 nan 8.230 nan 0.000 0.443 142 A N -0.729 122.118 122.820 0.045 0.000 2.044 142 A HA -0.045 4.276 4.320 0.001 0.000 0.213 142 A C 2.229 179.867 177.584 0.091 0.000 1.169 142 A CA 1.011 53.077 52.037 0.049 0.000 0.724 142 A CB -0.127 18.846 19.000 -0.045 0.000 0.840 142 A HN 0.418 nan 8.150 nan 0.000 0.463 143 S N -1.382 114.367 115.700 0.082 0.000 2.540 143 S HA 0.371 4.842 4.470 0.001 0.000 0.218 143 S C 0.507 175.231 174.600 0.208 0.000 0.977 143 S CA -0.463 57.821 58.200 0.139 0.000 0.918 143 S CB 0.063 63.405 63.200 0.238 0.000 0.806 143 S HN 0.265 nan 8.310 nan 0.000 0.496 144 R N 2.888 123.488 120.500 0.167 0.000 2.486 144 R HA 0.551 4.892 4.340 0.001 0.000 0.286 144 R C 0.538 176.911 176.300 0.121 0.000 0.999 144 R CA -0.086 56.097 56.100 0.140 0.000 0.993 144 R CB 1.071 31.433 30.300 0.104 0.000 1.084 144 R HN 0.446 nan 8.270 nan 0.000 0.487 145 T N -1.637 112.980 114.554 0.104 0.000 2.788 145 T HA 0.154 4.505 4.350 0.001 0.000 0.280 145 T C 1.039 175.768 174.700 0.047 0.000 0.984 145 T CA -0.472 61.676 62.100 0.080 0.000 0.972 145 T CB 0.645 69.557 68.868 0.074 0.000 1.039 145 T HN 0.561 nan 8.240 nan 0.000 0.530 146 N N -0.080 118.636 118.700 0.026 0.000 2.104 146 N HA -0.161 4.580 4.740 0.001 0.000 0.190 146 N C 2.235 177.755 175.510 0.016 0.000 1.024 146 N CA 1.035 54.091 53.050 0.010 0.000 0.853 146 N CB -0.180 38.305 38.487 -0.003 0.000 1.008 146 N HN 0.638 nan 8.380 nan 0.000 0.424 147 R N 1.726 122.239 120.500 0.023 0.000 2.073 147 R HA -0.150 4.191 4.340 0.001 0.000 0.234 147 R C 1.683 178.002 176.300 0.032 0.000 1.134 147 R CA 1.573 57.688 56.100 0.025 0.000 0.952 147 R CB -0.063 30.253 30.300 0.027 0.000 0.850 147 R HN 0.282 nan 8.270 nan 0.000 0.433 148 E N 0.287 120.512 120.200 0.041 0.000 2.077 148 E HA -0.180 4.171 4.350 0.001 0.000 0.193 148 E C 2.044 178.670 176.600 0.043 0.000 0.989 148 E CA 1.638 58.068 56.400 0.049 0.000 0.800 148 E CB -0.095 29.644 29.700 0.064 0.000 0.746 148 E HN 0.449 nan 8.360 nan 0.000 0.452 149 I N 0.514 121.104 120.570 0.033 0.000 2.394 149 I HA -0.223 3.948 4.170 0.001 0.000 0.251 149 I C 2.642 178.766 176.117 0.012 0.000 1.136 149 I CA 0.698 62.009 61.300 0.018 0.000 1.425 149 I CB -0.173 37.831 38.000 0.005 0.000 1.079 149 I HN 0.046 nan 8.210 nan 0.000 0.425 150 R N 0.971 121.480 120.500 0.015 0.000 2.073 150 R HA -0.240 4.101 4.340 0.001 0.000 0.234 150 R C 2.223 178.538 176.300 0.025 0.000 1.134 150 R CA 1.849 57.958 56.100 0.014 0.000 0.952 150 R CB -0.059 30.249 30.300 0.013 0.000 0.850 150 R HN 0.165 nan 8.270 nan 0.000 0.433 151 E N 0.538 120.758 120.200 0.033 0.000 2.152 151 E HA -0.098 4.253 4.350 0.001 0.000 0.192 151 E C 1.822 178.457 176.600 0.058 0.000 0.983 151 E CA 1.080 57.506 56.400 0.043 0.000 0.818 151 E CB -0.110 29.616 29.700 0.044 0.000 0.758 151 E HN 0.402 nan 8.360 nan 0.000 0.467 152 I N 0.710 121.314 120.570 0.058 0.000 2.179 152 I HA -0.286 3.885 4.170 0.001 0.000 0.242 152 I C 2.046 178.221 176.117 0.096 0.000 1.088 152 I CA 0.982 62.329 61.300 0.078 0.000 1.357 152 I CB -0.370 37.661 38.000 0.053 0.000 1.051 152 I HN 0.175 nan 8.210 nan 0.000 0.409 153 N N 0.659 119.387 118.700 0.047 0.000 2.166 153 N HA -0.203 4.538 4.740 0.001 0.000 0.186 153 N C 1.933 177.497 175.510 0.090 0.000 1.019 153 N CA 1.138 54.214 53.050 0.043 0.000 0.856 153 N CB -0.313 38.173 38.487 -0.001 0.000 0.993 153 N HN 0.347 nan 8.380 nan 0.000 0.426 154 R N 0.877 121.419 120.500 0.070 0.000 2.070 154 R HA -0.054 4.287 4.340 0.001 0.000 0.233 154 R C 2.028 178.377 176.300 0.082 0.000 1.137 154 R CA 1.121 57.260 56.100 0.065 0.000 0.945 154 R CB -0.223 30.105 30.300 0.047 0.000 0.845 154 R HN -0.043 nan 8.270 nan 0.000 0.430 155 V N 0.235 120.204 119.914 0.092 0.000 2.407 155 V HA -0.257 3.864 4.120 0.001 0.000 0.248 155 V C 1.941 178.095 176.094 0.100 0.000 1.055 155 V CA 1.753 64.103 62.300 0.084 0.000 1.049 155 V CB -0.661 31.213 31.823 0.085 0.000 0.662 155 V HN 0.391 nan 8.190 nan 0.000 0.455 156 Y N 0.817 121.125 120.300 0.014 0.000 2.224 156 Y HA -0.235 4.316 4.550 0.001 0.000 0.289 156 Y C 2.481 178.387 175.900 0.009 0.000 1.146 156 Y CA 1.937 60.044 58.100 0.010 0.000 1.182 156 Y CB 0.053 38.516 38.460 0.006 0.000 0.983 156 Y HN 0.207 nan 8.280 nan 0.000 0.524 157 K N -0.756 119.755 120.400 0.184 0.000 2.099 157 K HA -0.069 4.252 4.320 0.001 0.000 0.203 157 K C 1.899 178.529 176.600 0.049 0.000 1.047 157 K CA 1.161 57.514 56.287 0.109 0.000 0.963 157 K CB -0.000 32.556 32.500 0.095 0.000 0.759 157 K HN 0.201 nan 8.250 nan 0.000 0.451 158 E N 1.084 121.311 120.200 0.045 0.000 2.112 158 E HA -0.135 4.216 4.350 0.001 0.000 0.190 158 E C 1.651 178.257 176.600 0.010 0.000 0.979 158 E CA 1.238 57.654 56.400 0.026 0.000 0.814 158 E CB 0.161 29.878 29.700 0.029 0.000 0.762 158 E HN 0.399 nan 8.360 nan 0.000 0.460 159 E N 0.134 120.335 120.200 0.002 0.000 2.206 159 E HA 0.134 4.485 4.350 0.001 0.000 0.195 159 E C 2.132 178.702 176.600 -0.050 0.000 0.935 159 E CA 0.009 56.400 56.400 -0.015 0.000 0.875 159 E CB 0.307 30.004 29.700 -0.004 0.000 0.841 159 E HN 0.081 nan 8.360 nan 0.000 0.477 160 L N 0.614 121.776 121.223 -0.101 0.000 2.446 160 L HA 0.094 4.435 4.340 0.001 0.000 0.219 160 L C 0.218 177.008 176.870 -0.133 0.000 1.116 160 L CA 0.344 55.078 54.840 -0.177 0.000 0.844 160 L CB -0.133 41.681 42.059 -0.408 0.000 0.970 160 L HN 0.044 nan 8.230 nan 0.000 0.457 161 K N 0.682 121.038 120.400 -0.073 0.000 3.117 161 K HA -0.171 4.150 4.320 0.001 0.000 0.269 161 K C -0.109 176.479 176.600 -0.020 0.000 1.098 161 K CA 0.557 56.826 56.287 -0.030 0.000 0.785 161 K CB -1.080 31.405 32.500 -0.026 0.000 1.242 161 K HN 0.396 nan 8.250 nan 0.000 0.491 162 R N -0.148 120.346 120.500 -0.010 0.000 2.987 162 R HA 0.386 4.727 4.340 0.001 0.000 0.248 162 R C -1.117 175.331 176.300 0.247 0.000 1.264 162 R CA -1.084 55.062 56.100 0.076 0.000 1.026 162 R CB 1.082 31.380 30.300 -0.003 0.000 1.286 162 R HN 0.056 nan 8.270 nan 0.000 0.483 163 D N 1.322 121.890 120.400 0.279 0.000 2.505 163 D HA 0.079 4.720 4.640 0.001 0.000 0.250 163 D C 0.476 176.824 176.300 0.080 0.000 1.164 163 D CA -0.397 53.713 54.000 0.184 0.000 0.870 163 D CB 1.858 42.706 40.800 0.080 0.000 1.160 163 D HN 0.262 nan 8.370 nan 0.000 0.549 164 L N 5.224 126.309 121.223 -0.229 0.000 2.013 164 L HA -0.145 4.196 4.340 0.001 0.000 0.212 164 L C 2.077 178.790 176.870 -0.262 0.000 1.073 164 L CA 2.655 57.122 54.840 -0.622 0.000 0.753 164 L CB -0.711 40.882 42.059 -0.778 0.000 0.890 164 L HN 0.530 nan 8.230 nan 0.000 0.432 165 A N -0.695 122.031 122.820 -0.157 0.000 1.902 165 A HA -0.270 4.051 4.320 0.001 0.000 0.217 165 A C 2.470 180.015 177.584 -0.066 0.000 1.181 165 A CA 1.993 53.968 52.037 -0.103 0.000 0.623 165 A CB -0.664 18.293 19.000 -0.072 0.000 0.818 165 A HN 0.542 nan 8.150 nan 0.000 0.443 166 K N -0.534 119.846 120.400 -0.032 0.000 2.026 166 K HA -0.225 4.095 4.320 0.001 0.000 0.208 166 K C 1.336 177.938 176.600 0.002 0.000 1.048 166 K CA 1.861 58.145 56.287 -0.004 0.000 0.929 166 K CB -0.276 32.237 32.500 0.023 0.000 0.713 166 K HN 0.341 nan 8.250 nan 0.000 0.439 167 D N 0.773 121.183 120.400 0.017 0.000 2.117 167 D HA -0.123 4.518 4.640 0.001 0.000 0.197 167 D C 1.917 178.212 176.300 -0.009 0.000 0.987 167 D CA 1.044 55.065 54.000 0.035 0.000 0.829 167 D CB -0.091 40.774 40.800 0.108 0.000 0.961 167 D HN 0.297 nan 8.370 nan 0.000 0.460 168 I N 0.629 121.164 120.570 -0.058 0.000 2.286 168 I HA -0.229 3.942 4.170 0.001 0.000 0.248 168 I C 2.145 178.220 176.117 -0.070 0.000 1.115 168 I CA 1.020 62.268 61.300 -0.087 0.000 1.392 168 I CB -0.268 37.651 38.000 -0.135 0.000 1.065 168 I HN -0.020 nan 8.210 nan 0.000 0.418 169 T N 0.077 114.600 114.554 -0.052 0.000 2.788 169 T HA -0.137 4.214 4.350 0.001 0.000 0.268 169 T C 1.948 176.639 174.700 -0.016 0.000 1.044 169 T CA 1.794 63.872 62.100 -0.036 0.000 1.139 169 T CB -0.231 68.621 68.868 -0.027 0.000 0.867 169 T HN 0.509 nan 8.240 nan 0.000 0.454 170 S N 0.524 116.221 115.700 -0.005 0.000 2.528 170 S HA 0.054 4.525 4.470 0.001 0.000 0.219 170 S C 1.298 175.907 174.600 0.014 0.000 0.985 170 S CA 0.503 58.708 58.200 0.007 0.000 0.914 170 S CB -0.041 63.167 63.200 0.014 0.000 0.776 170 S HN 0.309 nan 8.310 nan 0.000 0.526 171 D N 1.494 121.901 120.400 0.011 0.000 2.392 171 D HA 0.169 4.810 4.640 0.001 0.000 0.206 171 D C 0.767 177.091 176.300 0.040 0.000 1.046 171 D CA 0.831 54.847 54.000 0.027 0.000 0.865 171 D CB 0.810 41.628 40.800 0.030 0.000 0.969 171 D HN 0.631 nan 8.370 nan 0.000 0.509 172 T N -2.776 111.787 114.554 0.016 0.000 2.887 172 T HA 0.747 5.098 4.350 0.001 0.000 0.292 172 T C -0.292 174.426 174.700 0.030 0.000 1.087 172 T CA -0.647 61.479 62.100 0.044 0.000 1.009 172 T CB 2.047 70.882 68.868 -0.055 0.000 1.203 172 T HN -0.052 nan 8.240 nan 0.000 0.518 173 S N -0.889 114.852 115.700 0.068 0.000 2.705 173 S HA 0.861 5.332 4.470 0.001 0.000 0.280 173 S C 0.767 175.405 174.600 0.064 0.000 1.174 173 S CA -0.115 58.112 58.200 0.046 0.000 0.823 173 S CB 0.854 64.078 63.200 0.041 0.000 1.162 173 S HN 2.448 nan 8.310 nan 0.000 0.487 174 G N 1.436 110.259 108.800 0.040 0.000 2.594 174 G HA2 -0.297 3.663 3.960 0.001 0.000 0.297 174 G HA3 -0.297 3.663 3.960 0.001 0.000 0.297 174 G C 0.206 175.135 174.900 0.049 0.000 1.273 174 G CA 0.896 46.020 45.100 0.040 0.000 0.974 174 G HN 0.819 nan 8.290 nan 0.000 0.552 175 D N -1.191 119.244 120.400 0.059 0.000 2.144 175 D HA -0.071 4.570 4.640 0.001 0.000 0.199 175 D C 1.946 178.316 176.300 0.117 0.000 0.984 175 D CA 1.890 55.930 54.000 0.066 0.000 0.834 175 D CB -0.225 40.604 40.800 0.048 0.000 0.955 175 D HN 0.411 nan 8.370 nan 0.000 0.465 176 Y N 1.691 121.985 120.300 -0.009 0.000 2.145 176 Y HA -0.197 4.354 4.550 0.002 0.000 0.286 176 Y C 2.368 178.265 175.900 -0.005 0.000 1.145 176 Y CA 1.685 59.781 58.100 -0.007 0.000 1.148 176 Y CB -0.536 37.919 38.460 -0.007 0.000 0.981 176 Y HN -0.015 nan 8.280 nan 0.000 0.507 177 Q N 0.380 120.142 119.800 -0.064 0.000 2.096 177 Q HA -0.268 4.073 4.340 0.001 0.000 0.204 177 Q C 2.386 178.312 176.000 -0.123 0.000 0.982 177 Q CA 2.140 57.847 55.803 -0.160 0.000 0.850 177 Q CB -0.262 28.436 28.738 -0.066 0.000 0.901 177 Q HN 0.504 nan 8.270 nan 0.000 0.422 178 K N -0.364 120.006 120.400 -0.050 0.000 2.057 178 K HA -0.162 4.159 4.320 0.001 0.000 0.207 178 K C 1.958 178.535 176.600 -0.039 0.000 1.049 178 K CA 1.218 57.485 56.287 -0.032 0.000 0.931 178 K CB -0.206 32.294 32.500 -0.000 0.000 0.714 178 K HN 0.292 nan 8.250 nan 0.000 0.440 179 A N 1.179 123.984 122.820 -0.026 0.000 1.873 179 A HA -0.109 4.212 4.320 0.001 0.000 0.215 179 A C 2.102 179.644 177.584 -0.071 0.000 1.186 179 A CA 1.203 53.232 52.037 -0.013 0.000 0.616 179 A CB -0.595 18.440 19.000 0.058 0.000 0.823 179 A HN 0.295 nan 8.150 nan 0.000 0.442 180 L N -0.609 120.511 121.223 -0.173 0.000 2.046 180 L HA -0.169 4.172 4.340 0.001 0.000 0.208 180 L C 2.562 179.348 176.870 -0.141 0.000 1.077 180 L CA 1.000 55.719 54.840 -0.202 0.000 0.747 180 L CB -0.592 41.244 42.059 -0.372 0.000 0.896 180 L HN 0.374 nan 8.230 nan 0.000 0.432 181 L N -1.038 120.108 121.223 -0.128 0.000 2.083 181 L HA -0.214 4.127 4.340 0.001 0.000 0.209 181 L C 2.864 179.690 176.870 -0.073 0.000 1.083 181 L CA 1.189 55.971 54.840 -0.096 0.000 0.752 181 L CB -0.515 41.496 42.059 -0.079 0.000 0.899 181 L HN 0.250 nan 8.230 nan 0.000 0.433 182 S N 0.284 115.947 115.700 -0.061 0.000 2.353 182 S HA -0.167 4.304 4.470 0.001 0.000 0.222 182 S C 2.010 176.580 174.600 -0.051 0.000 1.035 182 S CA 1.308 59.480 58.200 -0.048 0.000 1.025 182 S CB -0.220 62.959 63.200 -0.035 0.000 0.902 182 S HN 0.294 nan 8.310 nan 0.000 0.440 183 L N 1.122 122.314 121.223 -0.051 0.000 2.046 183 L HA -0.060 4.281 4.340 0.001 0.000 0.208 183 L C 2.835 179.675 176.870 -0.049 0.000 1.077 183 L CA 1.225 56.038 54.840 -0.044 0.000 0.747 183 L CB -0.637 41.404 42.059 -0.031 0.000 0.896 183 L HN 0.417 nan 8.230 nan 0.000 0.432 184 A N -0.373 122.406 122.820 -0.068 0.000 2.178 184 A HA -0.161 4.160 4.320 0.001 0.000 0.218 184 A C 2.208 179.751 177.584 -0.068 0.000 1.157 184 A CA 1.201 53.190 52.037 -0.080 0.000 0.689 184 A CB -0.324 18.608 19.000 -0.114 0.000 0.787 184 A HN 0.345 nan 8.150 nan 0.000 0.465 185 K N -1.234 119.132 120.400 -0.056 0.000 2.296 185 K HA 0.119 4.440 4.320 0.001 0.000 0.200 185 K C 1.087 177.664 176.600 -0.038 0.000 1.048 185 K CA 0.441 56.700 56.287 -0.046 0.000 0.966 185 K CB -0.161 32.312 32.500 -0.044 0.000 0.754 185 K HN 0.603 nan 8.250 nan 0.000 0.466 186 G N 2.980 111.757 108.800 -0.037 0.000 2.323 186 G HA2 -0.246 3.715 3.960 0.001 0.000 0.292 186 G HA3 -0.246 3.715 3.960 0.001 0.000 0.292 186 G C -0.204 174.678 174.900 -0.031 0.000 1.040 186 G CA 0.744 45.827 45.100 -0.028 0.000 0.942 186 G HN 0.365 nan 8.290 nan 0.000 0.506 187 D N -0.778 119.597 120.400 -0.042 0.000 2.891 187 D HA 0.165 4.806 4.640 0.001 0.000 0.312 187 D C 1.000 177.264 176.300 -0.060 0.000 1.354 187 D CA -0.566 53.407 54.000 -0.044 0.000 0.838 187 D CB 0.048 40.823 40.800 -0.040 0.000 1.117 187 D HN 0.551 nan 8.370 nan 0.000 0.473 188 R N 0.220 120.677 120.500 -0.072 0.000 2.590 188 R HA 0.167 4.508 4.340 0.001 0.000 0.274 188 R C 0.152 176.394 176.300 -0.096 0.000 1.061 188 R CA -0.157 55.880 56.100 -0.105 0.000 1.081 188 R CB 0.655 30.869 30.300 -0.142 0.000 0.984 188 R HN 0.076 nan 8.270 nan 0.000 0.448 189 S N 2.095 117.727 115.700 -0.115 0.000 2.563 189 S HA -0.053 4.418 4.470 0.001 0.000 0.294 189 S C 0.140 174.687 174.600 -0.088 0.000 1.279 189 S CA 0.267 58.404 58.200 -0.106 0.000 1.069 189 S CB 0.357 63.472 63.200 -0.142 0.000 0.828 189 S HN 0.697 nan 8.310 nan 0.000 0.497 190 E N 2.741 122.903 120.200 -0.063 0.000 2.585 190 E HA 0.132 4.483 4.350 0.001 0.000 0.206 190 E C -0.823 175.757 176.600 -0.034 0.000 1.007 190 E CA -0.292 56.084 56.400 -0.041 0.000 1.028 190 E CB 0.296 29.980 29.700 -0.027 0.000 1.087 190 E HN 0.680 nan 8.360 nan 0.000 0.455 191 D N 0.508 120.879 120.400 -0.048 0.000 2.443 191 D HA -0.023 4.618 4.640 0.001 0.000 0.239 191 D C 0.788 177.078 176.300 -0.018 0.000 1.136 191 D CA 0.096 54.072 54.000 -0.039 0.000 0.879 191 D CB 1.009 41.773 40.800 -0.061 0.000 1.195 191 D HN -0.040 nan 8.370 nan 0.000 0.443 192 L N 1.987 123.205 121.223 -0.009 0.000 2.056 192 L HA 0.167 4.508 4.340 0.001 0.000 0.202 192 L C 1.215 178.090 176.870 0.007 0.000 1.086 192 L CA 0.922 55.763 54.840 0.002 0.000 0.758 192 L CB -0.954 41.106 42.059 0.002 0.000 0.912 192 L HN 0.441 nan 8.230 nan 0.000 0.446 193 A N 0.544 123.367 122.820 0.004 0.000 2.488 193 A HA 0.324 4.645 4.320 0.001 0.000 0.249 193 A C 0.048 177.644 177.584 0.020 0.000 1.083 193 A CA -0.107 51.936 52.037 0.010 0.000 0.768 193 A CB -0.678 18.325 19.000 0.006 0.000 1.017 193 A HN 0.224 nan 8.150 nan 0.000 0.496 194 I N 2.228 122.820 120.570 0.036 0.000 2.428 194 I HA 0.086 4.257 4.170 0.001 0.000 0.289 194 I C 0.745 176.904 176.117 0.070 0.000 1.019 194 I CA -0.048 61.297 61.300 0.076 0.000 1.351 194 I CB 1.136 39.179 38.000 0.073 0.000 1.412 194 I HN 0.817 nan 8.210 nan 0.000 0.513 195 N N 4.007 122.770 118.700 0.106 0.000 2.558 195 N HA 0.043 4.784 4.740 0.001 0.000 0.233 195 N C 0.602 176.172 175.510 0.101 0.000 1.038 195 N CA -0.332 52.765 53.050 0.078 0.000 0.934 195 N CB 0.648 39.164 38.487 0.048 0.000 1.175 195 N HN 0.580 nan 8.380 nan 0.000 0.512 196 D N 2.875 123.309 120.400 0.057 0.000 2.158 196 D HA -0.203 4.438 4.640 0.001 0.000 0.197 196 D C 0.756 177.085 176.300 0.048 0.000 0.995 196 D CA 1.547 55.570 54.000 0.039 0.000 0.846 196 D CB 0.330 41.143 40.800 0.022 0.000 0.941 196 D HN 0.556 nan 8.370 nan 0.000 0.456 197 D N -0.393 120.036 120.400 0.049 0.000 2.097 197 D HA -0.139 4.502 4.640 0.001 0.000 0.195 197 D C 1.999 178.339 176.300 0.066 0.000 0.989 197 D CA 0.511 54.540 54.000 0.048 0.000 0.827 197 D CB -0.488 40.333 40.800 0.035 0.000 0.966 197 D HN 0.234 nan 8.370 nan 0.000 0.456 198 L N 0.717 121.993 121.223 0.089 0.000 2.093 198 L HA -0.014 4.327 4.340 0.001 0.000 0.208 198 L C 2.037 179.018 176.870 0.186 0.000 1.085 198 L CA 1.525 56.437 54.840 0.119 0.000 0.755 198 L CB -0.688 41.430 42.059 0.098 0.000 0.904 198 L HN -0.019 nan 8.230 nan 0.000 0.435 199 A N -0.781 122.149 122.820 0.184 0.000 1.933 199 A HA -0.280 4.041 4.320 0.001 0.000 0.218 199 A C 2.076 179.676 177.584 0.027 0.000 1.175 199 A CA 1.918 53.940 52.037 -0.026 0.000 0.628 199 A CB -0.934 17.962 19.000 -0.174 0.000 0.814 199 A HN 0.581 nan 8.150 nan 0.000 0.444 200 D N -1.323 119.116 120.400 0.066 0.000 2.117 200 D HA -0.092 4.549 4.640 0.001 0.000 0.198 200 D C 1.940 178.292 176.300 0.088 0.000 0.982 200 D CA 1.831 55.898 54.000 0.111 0.000 0.828 200 D CB -0.144 40.722 40.800 0.110 0.000 0.967 200 D HN 0.318 nan 8.370 nan 0.000 0.464 201 T N 0.020 114.611 114.554 0.062 0.000 2.746 201 T HA -0.134 4.216 4.350 0.001 0.000 0.267 201 T C 1.191 175.904 174.700 0.023 0.000 1.039 201 T CA 1.411 63.529 62.100 0.030 0.000 1.142 201 T CB -0.339 68.548 68.868 0.032 0.000 0.866 201 T HN 0.167 nan 8.240 nan 0.000 0.444 202 D N 1.100 121.533 120.400 0.055 0.000 2.117 202 D HA 0.009 4.650 4.640 0.001 0.000 0.197 202 D C 2.342 178.666 176.300 0.040 0.000 0.987 202 D CA 1.196 55.224 54.000 0.047 0.000 0.829 202 D CB -0.464 40.398 40.800 0.104 0.000 0.961 202 D HN 0.387 nan 8.370 nan 0.000 0.460 203 A N 0.957 123.832 122.820 0.091 0.000 1.902 203 A HA -0.194 4.127 4.320 0.001 0.000 0.217 203 A C 2.171 179.812 177.584 0.095 0.000 1.181 203 A CA 1.350 53.516 52.037 0.215 0.000 0.623 203 A CB -0.433 18.762 19.000 0.326 0.000 0.818 203 A HN 0.141 nan 8.150 nan 0.000 0.443 204 R N -0.483 119.933 120.500 -0.140 0.000 2.096 204 R HA -0.046 4.295 4.340 0.001 0.000 0.235 204 R C 2.457 178.712 176.300 -0.075 0.000 1.127 204 R CA 1.137 57.041 56.100 -0.328 0.000 0.968 204 R CB -0.471 29.623 30.300 -0.343 0.000 0.861 204 R HN 0.510 nan 8.270 nan 0.000 0.440 205 A N 1.324 124.120 122.820 -0.039 0.000 1.902 205 A HA -0.121 4.200 4.320 0.001 0.000 0.217 205 A C 2.174 179.735 177.584 -0.038 0.000 1.181 205 A CA 1.139 53.158 52.037 -0.030 0.000 0.623 205 A CB -0.507 18.470 19.000 -0.038 0.000 0.818 205 A HN 0.169 nan 8.150 nan 0.000 0.443 206 L N -2.175 119.010 121.223 -0.064 0.000 2.046 206 L HA -0.185 4.156 4.340 0.001 0.000 0.208 206 L C 2.604 179.557 176.870 0.137 0.000 1.077 206 L CA 1.727 56.433 54.840 -0.222 0.000 0.747 206 L CB -0.639 41.227 42.059 -0.321 0.000 0.896 206 L HN 0.588 nan 8.230 nan 0.000 0.432 207 Y N 1.316 121.738 120.300 0.204 0.000 2.145 207 Y HA -0.267 4.283 4.550 0.001 0.000 0.286 207 Y C 2.436 178.402 175.900 0.110 0.000 1.145 207 Y CA 1.776 60.003 58.100 0.211 0.000 1.148 207 Y CB -0.201 38.219 38.460 -0.067 0.000 0.981 207 Y HN 0.197 nan 8.280 nan 0.000 0.507 208 E N -0.287 119.907 120.200 -0.009 0.000 2.150 208 E HA -0.130 4.221 4.350 0.001 0.000 0.193 208 E C 2.097 178.678 176.600 -0.031 0.000 0.985 208 E CA 0.910 57.256 56.400 -0.090 0.000 0.814 208 E CB -0.261 29.427 29.700 -0.020 0.000 0.752 208 E HN 0.528 nan 8.360 nan 0.000 0.466 209 A N 0.533 123.392 122.820 0.064 0.000 2.208 209 A HA 0.202 4.523 4.320 0.001 0.000 0.209 209 A C 1.564 179.320 177.584 0.287 0.000 1.161 209 A CA 0.977 53.113 52.037 0.166 0.000 0.782 209 A CB 0.119 19.244 19.000 0.208 0.000 0.816 209 A HN 0.306 nan 8.150 nan 0.000 0.477 210 G N -1.104 107.860 108.800 0.273 0.000 2.543 210 G HA2 0.170 4.131 3.960 0.001 0.000 0.202 210 G HA3 0.170 4.131 3.960 0.001 0.000 0.202 210 G C 0.909 175.836 174.900 0.045 0.000 1.897 210 G CA 0.557 45.792 45.100 0.225 0.000 0.726 210 G HN 0.252 nan 8.290 nan 0.000 0.804 211 E N 0.081 120.323 120.200 0.069 0.000 2.086 211 E HA -0.222 4.129 4.350 0.001 0.000 0.200 211 E C 2.504 178.997 176.600 -0.178 0.000 1.012 211 E CA 1.305 57.700 56.400 -0.009 0.000 0.812 211 E CB -0.020 29.775 29.700 0.157 0.000 0.743 211 E HN 0.164 nan 8.360 nan 0.000 0.453 212 R N 1.356 121.568 120.500 -0.480 0.000 2.237 212 R HA -0.048 4.292 4.340 0.001 0.000 0.219 212 R C 0.572 176.760 176.300 -0.186 0.000 1.080 212 R CA 0.783 56.622 56.100 -0.434 0.000 0.995 212 R CB -0.027 29.845 30.300 -0.713 0.000 0.875 212 R HN 0.107 nan 8.270 nan 0.000 0.462 213 R N -0.835 119.587 120.500 -0.129 0.000 2.873 213 R HA 0.412 4.753 4.340 0.001 0.000 0.264 213 R C -0.849 175.424 176.300 -0.045 0.000 1.026 213 R CA -0.944 55.116 56.100 -0.067 0.000 1.002 213 R CB 1.095 31.367 30.300 -0.047 0.000 1.174 213 R HN -0.209 nan 8.270 nan 0.000 0.488 214 K N 1.110 121.491 120.400 -0.032 0.000 2.350 214 K HA 0.283 4.603 4.320 0.001 0.000 0.279 214 K C 0.390 176.973 176.600 -0.029 0.000 1.027 214 K CA 0.873 57.143 56.287 -0.028 0.000 0.969 214 K CB 0.935 33.423 32.500 -0.021 0.000 0.954 214 K HN 0.885 nan 8.250 nan 0.000 0.474 215 G N 1.961 110.739 108.800 -0.036 0.000 2.598 215 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 215 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 215 G C -0.708 174.162 174.900 -0.050 0.000 1.302 215 G CA -0.359 44.716 45.100 -0.042 0.000 0.903 215 G HN 0.582 nan 8.290 nan 0.000 0.575 216 T N -0.203 114.320 114.554 -0.051 0.000 2.889 216 T HA 0.512 4.863 4.350 0.001 0.000 0.315 216 T C -1.501 173.193 174.700 -0.011 0.000 1.291 216 T CA -0.018 62.048 62.100 -0.056 0.000 1.028 216 T CB 2.119 70.882 68.868 -0.174 0.000 1.235 216 T HN 0.810 nan 8.240 nan 0.000 0.491 217 D N 2.567 123.003 120.400 0.061 0.000 2.505 217 D HA 0.221 4.862 4.640 0.001 0.000 0.242 217 D C 1.109 177.498 176.300 0.149 0.000 1.136 217 D CA -0.670 53.384 54.000 0.090 0.000 0.954 217 D CB 0.164 41.025 40.800 0.102 0.000 1.002 217 D HN 0.203 nan 8.370 nan 0.000 0.512 218 L N 2.754 124.019 121.223 0.070 0.000 2.261 218 L HA -0.144 4.197 4.340 0.001 0.000 0.216 218 L C 1.965 178.920 176.870 0.141 0.000 1.114 218 L CA 1.072 55.964 54.840 0.086 0.000 0.777 218 L CB -0.917 41.153 42.059 0.017 0.000 0.910 218 L HN 0.590 nan 8.230 nan 0.000 0.440 219 N N 0.061 118.823 118.700 0.103 0.000 2.166 219 N HA -0.148 4.593 4.740 0.001 0.000 0.186 219 N C 1.791 177.356 175.510 0.092 0.000 1.019 219 N CA 1.343 54.441 53.050 0.079 0.000 0.856 219 N CB 0.354 38.870 38.487 0.049 0.000 0.993 219 N HN 0.145 nan 8.380 nan 0.000 0.426 220 V N 0.782 120.767 119.914 0.119 0.000 2.307 220 V HA -0.181 3.939 4.120 0.001 0.000 0.245 220 V C 2.000 178.121 176.094 0.046 0.000 1.045 220 V CA 1.462 63.800 62.300 0.064 0.000 1.024 220 V CB -0.815 31.036 31.823 0.046 0.000 0.651 220 V HN 0.170 nan 8.190 nan 0.000 0.449 221 F N -0.059 119.901 119.950 0.017 0.000 2.069 221 F HA -0.169 4.359 4.527 0.002 0.000 0.298 221 F C 2.225 178.037 175.800 0.020 0.000 1.113 221 F CA 1.852 59.864 58.000 0.020 0.000 1.214 221 F CB -0.565 38.442 39.000 0.011 0.000 0.978 221 F HN 0.041 nan 8.300 nan 0.000 0.474 222 I N -0.869 119.824 120.570 0.206 0.000 2.179 222 I HA -0.324 3.846 4.170 0.001 0.000 0.242 222 I C 2.291 178.441 176.117 0.055 0.000 1.088 222 I CA 1.691 63.059 61.300 0.113 0.000 1.357 222 I CB -0.870 37.180 38.000 0.083 0.000 1.051 222 I HN 0.143 nan 8.210 nan 0.000 0.409 223 T N 1.227 115.804 114.554 0.038 0.000 2.674 223 T HA -0.136 4.215 4.350 0.001 0.000 0.265 223 T C 1.932 176.623 174.700 -0.014 0.000 1.039 223 T CA 1.483 63.584 62.100 0.003 0.000 1.150 223 T CB -0.251 68.616 68.868 -0.002 0.000 0.864 223 T HN 0.218 nan 8.240 nan 0.000 0.427 224 I N 0.655 121.214 120.570 -0.017 0.000 2.142 224 I HA -0.118 4.053 4.170 0.001 0.000 0.240 224 I C 2.264 178.373 176.117 -0.014 0.000 1.078 224 I CA 1.284 62.569 61.300 -0.026 0.000 1.343 224 I CB -0.369 37.599 38.000 -0.055 0.000 1.046 224 I HN 0.187 nan 8.210 nan 0.000 0.405 225 L N 0.162 121.395 121.223 0.015 0.000 2.201 225 L HA -0.151 4.190 4.340 0.001 0.000 0.212 225 L C 2.541 179.413 176.870 0.004 0.000 1.105 225 L CA 1.751 56.621 54.840 0.050 0.000 0.775 225 L CB -0.831 41.303 42.059 0.124 0.000 0.913 225 L HN 0.456 nan 8.230 nan 0.000 0.440 226 T N -6.040 108.505 114.554 -0.015 0.000 3.014 226 T HA -0.023 4.328 4.350 0.001 0.000 0.250 226 T C 1.580 176.218 174.700 -0.103 0.000 1.060 226 T CA 0.730 62.799 62.100 -0.051 0.000 1.040 226 T CB -0.012 68.846 68.868 -0.018 0.000 0.971 226 T HN 0.339 nan 8.240 nan 0.000 0.497 227 T N -1.043 113.453 114.554 -0.097 0.000 2.985 227 T HA 0.366 4.717 4.350 0.001 0.000 0.254 227 T C 0.918 175.531 174.700 -0.145 0.000 1.021 227 T CA -0.639 61.393 62.100 -0.113 0.000 0.957 227 T CB 0.152 68.971 68.868 -0.080 0.000 1.047 227 T HN 0.063 nan 8.240 nan 0.000 0.511 228 R N 2.923 123.335 120.500 -0.147 0.000 2.560 228 R HA 0.476 4.816 4.340 0.001 0.000 0.270 228 R C 0.704 176.877 176.300 -0.212 0.000 1.074 228 R CA -0.034 55.974 56.100 -0.153 0.000 1.140 228 R CB 0.937 31.221 30.300 -0.026 0.000 1.073 228 R HN 0.569 nan 8.270 nan 0.000 0.527 229 S N 0.343 115.946 115.700 -0.161 0.000 2.585 229 S HA 0.053 4.524 4.470 0.001 0.000 0.273 229 S C 1.194 175.713 174.600 -0.135 0.000 1.339 229 S CA -0.336 57.769 58.200 -0.158 0.000 1.028 229 S CB 0.357 63.522 63.200 -0.058 0.000 0.906 229 S HN 0.578 nan 8.310 nan 0.000 0.528 230 Y N 1.633 121.921 120.300 -0.020 0.000 2.242 230 Y HA 0.023 4.574 4.550 0.001 0.000 0.291 230 Y C -0.647 175.208 175.900 -0.075 0.000 1.137 230 Y CA 0.988 59.056 58.100 -0.052 0.000 1.181 230 Y CB -1.389 37.053 38.460 -0.031 0.000 0.989 230 Y HN 0.563 nan 8.280 nan 0.000 0.527 231 P HA -0.182 nan 4.420 nan 0.000 0.217 231 P C 0.975 178.276 177.300 0.001 0.000 1.150 231 P CA 1.820 64.948 63.100 0.047 0.000 0.832 231 P CB -0.010 31.721 31.700 0.053 0.000 0.787 232 H N -0.239 118.786 119.070 -0.075 0.000 2.293 232 H HA -0.060 4.497 4.556 0.002 0.000 0.300 232 H C 1.798 177.019 175.328 -0.179 0.000 1.082 232 H CA 1.497 57.483 56.048 -0.103 0.000 1.308 232 H CB -1.028 28.674 29.762 -0.100 0.000 1.375 232 H HN -0.072 nan 8.280 nan 0.000 0.495 233 L N -0.186 120.886 121.223 -0.251 0.000 2.081 233 L HA -0.211 4.130 4.340 0.001 0.000 0.212 233 L C 2.745 179.044 176.870 -0.952 0.000 1.080 233 L CA 1.555 56.055 54.840 -0.566 0.000 0.754 233 L CB -0.384 41.415 42.059 -0.433 0.000 0.893 233 L HN 0.248 nan 8.230 nan 0.000 0.433 234 R N -0.179 119.984 120.500 -0.562 0.000 2.096 234 R HA -0.196 4.145 4.340 0.001 0.000 0.235 234 R C 2.398 178.547 176.300 -0.252 0.000 1.127 234 R CA 1.268 57.141 56.100 -0.380 0.000 0.968 234 R CB -0.135 30.087 30.300 -0.129 0.000 0.861 234 R HN 0.091 nan 8.270 nan 0.000 0.440 235 R N -0.299 120.039 120.500 -0.271 0.000 2.090 235 R HA -0.009 4.331 4.340 0.001 0.000 0.228 235 R C 1.764 177.949 176.300 -0.190 0.000 1.110 235 R CA 1.261 57.245 56.100 -0.194 0.000 0.973 235 R CB -0.476 29.696 30.300 -0.213 0.000 0.869 235 R HN 0.063 nan 8.270 nan 0.000 0.440 236 V N 0.582 120.290 119.914 -0.342 0.000 2.343 236 V HA -0.233 3.888 4.120 0.001 0.000 0.247 236 V C 2.066 178.243 176.094 0.138 0.000 1.051 236 V CA 2.037 64.241 62.300 -0.160 0.000 1.036 236 V CB -0.619 31.067 31.823 -0.228 0.000 0.654 236 V HN 0.294 nan 8.190 nan 0.000 0.451 237 F N -0.325 119.622 119.950 -0.005 0.000 2.134 237 F HA -0.242 4.286 4.527 0.002 0.000 0.299 237 F C 2.799 178.649 175.800 0.084 0.000 1.097 237 F CA 1.422 59.447 58.000 0.043 0.000 1.264 237 F CB -0.337 38.670 39.000 0.012 0.000 1.001 237 F HN 0.185 nan 8.300 nan 0.000 0.479 238 Q N 1.468 121.397 119.800 0.216 0.000 2.084 238 Q HA -0.196 4.145 4.340 0.001 0.000 0.202 238 Q C 1.982 178.042 176.000 0.100 0.000 0.978 238 Q CA 1.392 57.268 55.803 0.121 0.000 0.844 238 Q CB -0.162 28.608 28.738 0.054 0.000 0.898 238 Q HN 0.268 nan 8.270 nan 0.000 0.426 239 K N -0.140 120.326 120.400 0.111 0.000 2.097 239 K HA -0.147 4.174 4.320 0.001 0.000 0.205 239 K C 2.011 178.723 176.600 0.185 0.000 1.050 239 K CA 0.837 57.191 56.287 0.110 0.000 0.938 239 K CB -0.629 31.952 32.500 0.135 0.000 0.718 239 K HN 0.308 nan 8.250 nan 0.000 0.442 240 Y N 1.914 122.312 120.300 0.164 0.000 2.256 240 Y HA -0.230 4.321 4.550 0.001 0.000 0.288 240 Y C 2.600 178.562 175.900 0.104 0.000 1.155 240 Y CA 1.533 59.764 58.100 0.219 0.000 1.203 240 Y CB -0.296 38.281 38.460 0.195 0.000 0.980 240 Y HN 0.024 nan 8.280 nan 0.000 0.530 241 S N -0.186 115.579 115.700 0.109 0.000 2.465 241 S HA -0.189 4.282 4.470 0.001 0.000 0.241 241 S C 1.822 176.297 174.600 -0.209 0.000 1.000 241 S CA 1.414 59.599 58.200 -0.024 0.000 0.964 241 S CB -0.314 62.891 63.200 0.008 0.000 0.763 241 S HN 0.563 nan 8.310 nan 0.000 0.512 242 K N -0.795 119.385 120.400 -0.365 0.000 2.296 242 K HA -0.005 4.316 4.320 0.001 0.000 0.200 242 K C 0.980 177.080 176.600 -0.833 0.000 1.048 242 K CA 1.073 56.986 56.287 -0.625 0.000 0.966 242 K CB -0.090 31.898 32.500 -0.853 0.000 0.754 242 K HN 0.582 nan 8.250 nan 0.000 0.466 243 Y N -0.649 119.377 120.300 -0.457 0.000 2.462 243 Y HA 0.193 4.743 4.550 0.001 0.000 0.253 243 Y C 0.913 176.379 175.900 -0.724 0.000 1.095 243 Y CA -0.502 57.167 58.100 -0.718 0.000 1.283 243 Y CB 1.035 38.846 38.460 -1.083 0.000 1.138 243 Y HN -0.161 nan 8.280 nan 0.000 0.522 244 S N 0.120 115.572 115.700 -0.414 0.000 2.618 244 S HA 0.317 4.788 4.470 0.001 0.000 0.277 244 S C 0.134 174.658 174.600 -0.126 0.000 1.138 244 S CA -0.848 57.238 58.200 -0.190 0.000 0.844 244 S CB 1.346 64.515 63.200 -0.051 0.000 1.127 244 S HN 0.307 nan 8.310 nan 0.000 0.474 245 K N 0.791 121.083 120.400 -0.178 0.000 2.367 245 K HA 0.230 4.551 4.320 0.001 0.000 0.194 245 K C -0.337 176.110 176.600 -0.254 0.000 1.027 245 K CA 0.096 56.230 56.287 -0.255 0.000 1.075 245 K CB -0.224 32.065 32.500 -0.352 0.000 0.845 245 K HN 0.645 nan 8.250 nan 0.000 0.529 246 H N 1.846 120.990 119.070 0.124 0.000 2.472 246 H HA 0.150 4.707 4.556 0.001 0.000 0.338 246 H C -0.743 174.683 175.328 0.164 0.000 1.133 246 H CA -0.999 55.127 56.048 0.130 0.000 1.216 246 H CB 1.325 31.174 29.762 0.145 0.000 1.497 246 H HN 0.254 nan 8.280 nan 0.000 0.500 247 D N 1.558 122.066 120.400 0.181 0.000 2.383 247 D HA -0.022 4.619 4.640 0.001 0.000 0.248 247 D C 1.223 177.484 176.300 -0.065 0.000 1.170 247 D CA -0.708 53.319 54.000 0.044 0.000 0.977 247 D CB 0.768 41.550 40.800 -0.029 0.000 1.120 247 D HN 0.390 nan 8.370 nan 0.000 0.481 248 M N 0.705 120.122 119.600 -0.306 0.000 2.202 248 M HA -0.140 4.341 4.480 0.001 0.000 0.262 248 M C 1.206 177.371 176.300 -0.226 0.000 1.063 248 M CA 1.438 56.499 55.300 -0.398 0.000 1.097 248 M CB -0.774 31.351 32.600 -0.792 0.000 1.382 248 M HN 0.399 nan 8.290 nan 0.000 0.413 249 N N -0.337 118.244 118.700 -0.199 0.000 2.142 249 N HA -0.168 4.573 4.740 0.001 0.000 0.186 249 N C 1.727 177.193 175.510 -0.072 0.000 1.023 249 N CA 0.987 53.968 53.050 -0.115 0.000 0.852 249 N CB -0.304 38.128 38.487 -0.091 0.000 0.998 249 N HN 0.276 nan 8.380 nan 0.000 0.424 250 K N 1.600 121.971 120.400 -0.048 0.000 2.057 250 K HA -0.014 4.307 4.320 0.001 0.000 0.207 250 K C 2.070 178.632 176.600 -0.064 0.000 1.049 250 K CA 0.526 56.793 56.287 -0.034 0.000 0.931 250 K CB -0.580 31.942 32.500 0.038 0.000 0.714 250 K HN -0.046 nan 8.250 nan 0.000 0.440 251 V N 1.963 121.862 119.914 -0.025 0.000 2.287 251 V HA -0.270 3.850 4.120 0.001 0.000 0.248 251 V C 2.496 178.561 176.094 -0.049 0.000 1.053 251 V CA 1.649 63.950 62.300 0.002 0.000 1.027 251 V CB -0.428 31.433 31.823 0.064 0.000 0.646 251 V HN 0.238 nan 8.190 nan 0.000 0.447 252 L N 0.018 121.206 121.223 -0.057 0.000 2.083 252 L HA -0.197 4.143 4.340 0.001 0.000 0.209 252 L C 2.374 179.179 176.870 -0.108 0.000 1.083 252 L CA 1.998 56.779 54.840 -0.098 0.000 0.752 252 L CB -0.679 41.343 42.059 -0.062 0.000 0.899 252 L HN 0.413 nan 8.230 nan 0.000 0.433 253 D N 0.203 120.550 120.400 -0.087 0.000 2.178 253 D HA -0.142 4.499 4.640 0.001 0.000 0.202 253 D C 2.232 178.476 176.300 -0.094 0.000 0.974 253 D CA 1.043 54.993 54.000 -0.082 0.000 0.841 253 D CB 0.098 40.858 40.800 -0.066 0.000 0.953 253 D HN 0.209 nan 8.370 nan 0.000 0.478 254 L N -0.049 121.108 121.223 -0.110 0.000 2.179 254 L HA 0.021 4.362 4.340 0.001 0.000 0.208 254 L C 2.193 178.997 176.870 -0.110 0.000 1.096 254 L CA 0.811 55.581 54.840 -0.115 0.000 0.779 254 L CB -0.135 41.833 42.059 -0.152 0.000 0.922 254 L HN 0.011 nan 8.230 nan 0.000 0.443 255 E N -0.474 119.643 120.200 -0.138 0.000 2.307 255 E HA 0.221 4.572 4.350 0.001 0.000 0.195 255 E C 0.712 177.198 176.600 -0.189 0.000 0.975 255 E CA 0.337 56.631 56.400 -0.177 0.000 0.878 255 E CB 0.674 30.202 29.700 -0.287 0.000 0.845 255 E HN 0.353 nan 8.360 nan 0.000 0.488 256 L N 0.390 121.506 121.223 -0.179 0.000 2.267 256 L HA 0.512 4.853 4.340 0.001 0.000 0.264 256 L C 0.011 176.814 176.870 -0.111 0.000 1.021 256 L CA -0.963 53.783 54.840 -0.156 0.000 0.861 256 L CB 1.341 43.293 42.059 -0.178 0.000 1.443 256 L HN -0.165 nan 8.230 nan 0.000 0.475 257 K N -1.300 119.040 120.400 -0.099 0.000 2.615 257 K HA 0.678 4.999 4.320 0.001 0.000 0.291 257 K C -0.180 176.366 176.600 -0.089 0.000 1.017 257 K CA -0.308 55.929 56.287 -0.084 0.000 0.882 257 K CB 1.386 33.844 32.500 -0.071 0.000 1.522 257 K HN 0.753 nan 8.250 nan 0.000 0.412 258 G N 1.465 110.212 108.800 -0.089 0.000 2.575 258 G HA2 -0.312 3.649 3.960 0.001 0.000 0.267 258 G HA3 -0.312 3.649 3.960 0.001 0.000 0.267 258 G C 0.167 174.966 174.900 -0.168 0.000 1.264 258 G CA 0.662 45.696 45.100 -0.112 0.000 0.935 258 G HN 0.788 nan 8.290 nan 0.000 0.568 259 D N -0.497 119.752 120.400 -0.252 0.000 2.123 259 D HA -0.105 4.536 4.640 0.001 0.000 0.196 259 D C 2.446 178.490 176.300 -0.425 0.000 0.992 259 D CA 1.598 55.294 54.000 -0.507 0.000 0.833 259 D CB -0.154 40.137 40.800 -0.848 0.000 0.954 259 D HN 0.382 nan 8.370 nan 0.000 0.455 260 I N 1.245 121.700 120.570 -0.192 0.000 2.315 260 I HA -0.202 3.969 4.170 0.001 0.000 0.248 260 I C 2.157 178.243 176.117 -0.051 0.000 1.117 260 I CA 1.299 62.580 61.300 -0.032 0.000 1.404 260 I CB -0.280 37.727 38.000 0.012 0.000 1.071 260 I HN -0.004 nan 8.210 nan 0.000 0.419 261 E N 0.183 120.329 120.200 -0.090 0.000 2.051 261 E HA -0.263 4.088 4.350 0.001 0.000 0.192 261 E C 1.834 178.398 176.600 -0.060 0.000 0.991 261 E CA 1.541 57.893 56.400 -0.080 0.000 0.799 261 E CB -0.159 29.488 29.700 -0.088 0.000 0.748 261 E HN 0.522 nan 8.360 nan 0.000 0.449 262 N N 0.667 119.318 118.700 -0.081 0.000 2.142 262 N HA -0.160 4.581 4.740 0.001 0.000 0.186 262 N C 2.006 177.506 175.510 -0.016 0.000 1.023 262 N CA 1.196 54.214 53.050 -0.053 0.000 0.852 262 N CB -0.948 37.492 38.487 -0.079 0.000 0.998 262 N HN 0.298 nan 8.380 nan 0.000 0.424 263 C N 1.423 120.720 119.300 -0.005 0.000 2.413 263 C HA -0.000 4.461 4.460 0.001 0.000 0.278 263 C C 2.683 177.709 174.990 0.061 0.000 1.224 263 C CA 0.446 59.520 59.018 0.093 0.000 1.732 263 C CB -1.162 26.731 27.740 0.255 0.000 2.050 263 C HN 0.384 nan 8.230 nan 0.000 0.463 264 L N 0.237 121.493 121.223 0.056 0.000 2.201 264 L HA -0.098 4.243 4.340 0.001 0.000 0.212 264 L C 2.676 179.565 176.870 0.032 0.000 1.105 264 L CA 1.791 56.668 54.840 0.062 0.000 0.775 264 L CB -1.009 41.098 42.059 0.080 0.000 0.913 264 L HN 0.432 nan 8.230 nan 0.000 0.440 265 T N -0.515 114.040 114.554 0.002 0.000 2.821 265 T HA -0.118 4.233 4.350 0.001 0.000 0.267 265 T C 2.039 176.716 174.700 -0.039 0.000 1.046 265 T CA 1.024 63.115 62.100 -0.016 0.000 1.139 265 T CB -0.036 68.823 68.868 -0.015 0.000 0.871 265 T HN 0.061 nan 8.240 nan 0.000 0.454 266 V N 1.187 121.067 119.914 -0.056 0.000 2.358 266 V HA -0.131 3.990 4.120 0.001 0.000 0.246 266 V C 2.629 178.553 176.094 -0.284 0.000 1.047 266 V CA 1.217 63.397 62.300 -0.199 0.000 1.035 266 V CB -0.618 31.108 31.823 -0.163 0.000 0.658 266 V HN 0.306 nan 8.190 nan 0.000 0.452 267 V N -0.220 119.634 119.914 -0.101 0.000 2.332 267 V HA -0.235 3.886 4.120 0.001 0.000 0.248 267 V C 2.419 178.547 176.094 0.057 0.000 1.055 267 V CA 2.007 64.311 62.300 0.008 0.000 1.038 267 V CB -0.446 31.441 31.823 0.107 0.000 0.651 267 V HN 0.420 nan 8.190 nan 0.000 0.450 268 V N -0.422 119.529 119.914 0.062 0.000 2.407 268 V HA -0.251 3.870 4.120 0.001 0.000 0.248 268 V C 2.391 178.508 176.094 0.037 0.000 1.055 268 V CA 1.897 64.271 62.300 0.124 0.000 1.049 268 V CB -0.689 31.127 31.823 -0.012 0.000 0.662 268 V HN 0.543 nan 8.190 nan 0.000 0.455 269 K N -0.911 119.440 120.400 -0.082 0.000 2.097 269 K HA -0.145 4.176 4.320 0.001 0.000 0.205 269 K C 2.194 178.678 176.600 -0.193 0.000 1.050 269 K CA 1.607 57.839 56.287 -0.093 0.000 0.938 269 K CB -0.390 32.086 32.500 -0.040 0.000 0.718 269 K HN 0.442 nan 8.250 nan 0.000 0.442 270 C N 0.459 119.518 119.300 -0.402 0.000 2.457 270 C HA -0.006 4.455 4.460 0.001 0.000 0.278 270 C C 2.849 177.440 174.990 -0.666 0.000 1.309 270 C CA 0.683 59.356 59.018 -0.576 0.000 1.735 270 C CB -0.722 26.584 27.740 -0.723 0.000 1.992 270 C HN 0.525 nan 8.230 nan 0.000 0.493 271 A N 0.337 122.890 122.820 -0.445 0.000 1.898 271 A HA -0.156 4.165 4.320 0.001 0.000 0.216 271 A C 2.207 179.775 177.584 -0.026 0.000 1.181 271 A CA 2.474 54.406 52.037 -0.175 0.000 0.620 271 A CB -1.068 18.093 19.000 0.268 0.000 0.819 271 A HN 0.538 nan 8.150 nan 0.000 0.442 272 T N -1.109 113.494 114.554 0.082 0.000 2.737 272 T HA 0.063 4.414 4.350 0.001 0.000 0.265 272 T C 0.757 175.467 174.700 0.017 0.000 1.038 272 T CA 1.683 63.843 62.100 0.101 0.000 1.144 272 T CB -0.163 68.761 68.868 0.094 0.000 0.866 272 T HN 0.563 nan 8.240 nan 0.000 0.434 273 S N -0.617 115.065 115.700 -0.031 0.000 2.388 273 S HA 0.234 4.705 4.470 0.001 0.000 0.279 273 S C 0.186 174.783 174.600 -0.006 0.000 0.987 273 S CA -0.778 57.415 58.200 -0.013 0.000 0.993 273 S CB 0.625 63.839 63.200 0.023 0.000 1.207 273 S HN 0.193 nan 8.310 nan 0.000 0.425 274 K N 3.236 123.624 120.400 -0.021 0.000 2.057 274 K HA -0.023 4.298 4.320 0.001 0.000 0.207 274 K C -1.196 175.539 176.600 0.225 0.000 1.049 274 K CA 1.716 58.031 56.287 0.045 0.000 0.931 274 K CB -0.703 31.866 32.500 0.114 0.000 0.714 274 K HN 0.421 nan 8.250 nan 0.000 0.440 275 P HA -0.169 nan 4.420 nan 0.000 0.215 275 P C 1.374 178.795 177.300 0.202 0.000 1.153 275 P CA 1.313 64.561 63.100 0.248 0.000 0.853 275 P CB 0.082 31.872 31.700 0.151 0.000 0.788 276 M N -2.205 117.470 119.600 0.125 0.000 2.200 276 M HA -0.087 4.394 4.480 0.001 0.000 0.265 276 M C 1.932 178.284 176.300 0.087 0.000 1.066 276 M CA 1.556 56.904 55.300 0.080 0.000 1.127 276 M CB -0.489 32.131 32.600 0.035 0.000 1.379 276 M HN -0.166 nan 8.290 nan 0.000 0.420 277 F N 0.333 120.235 119.950 -0.081 0.000 2.095 277 F HA -0.255 4.272 4.527 0.001 0.000 0.298 277 F C 1.290 177.005 175.800 -0.142 0.000 1.104 277 F CA 1.649 59.540 58.000 -0.182 0.000 1.232 277 F CB -0.251 38.523 39.000 -0.377 0.000 0.987 277 F HN 0.066 nan 8.300 nan 0.000 0.475 278 F N 0.778 120.631 119.950 -0.162 0.000 2.206 278 F HA 0.013 4.541 4.527 0.001 0.000 0.298 278 F C 2.596 178.353 175.800 -0.072 0.000 1.090 278 F CA 0.985 58.846 58.000 -0.231 0.000 1.323 278 F CB -1.455 37.531 39.000 -0.023 0.000 1.028 278 F HN 0.082 nan 8.300 nan 0.000 0.492 279 A N -0.313 122.641 122.820 0.225 0.000 1.902 279 A HA -0.239 4.082 4.320 0.001 0.000 0.217 279 A C 2.232 179.978 177.584 0.271 0.000 1.181 279 A CA 1.887 54.111 52.037 0.312 0.000 0.623 279 A CB -0.863 18.296 19.000 0.264 0.000 0.818 279 A HN 0.432 nan 8.150 nan 0.000 0.443 280 E N -0.313 119.961 120.200 0.124 0.000 2.072 280 E HA -0.227 4.124 4.350 0.001 0.000 0.191 280 E C 2.063 178.704 176.600 0.068 0.000 0.985 280 E CA 1.462 57.940 56.400 0.130 0.000 0.801 280 E CB -0.129 29.603 29.700 0.053 0.000 0.750 280 E HN 0.604 nan 8.360 nan 0.000 0.452 281 K N 0.210 120.553 120.400 -0.096 0.000 2.148 281 K HA -0.087 4.234 4.320 0.001 0.000 0.204 281 K C 2.213 178.816 176.600 0.005 0.000 1.050 281 K CA 0.621 56.840 56.287 -0.113 0.000 0.942 281 K CB 0.030 32.335 32.500 -0.324 0.000 0.724 281 K HN 0.155 nan 8.250 nan 0.000 0.446 282 L N -0.351 120.926 121.223 0.089 0.000 2.056 282 L HA -0.193 4.148 4.340 0.001 0.000 0.207 282 L C 2.455 179.405 176.870 0.133 0.000 1.078 282 L CA 1.470 56.383 54.840 0.122 0.000 0.749 282 L CB -0.467 41.705 42.059 0.190 0.000 0.901 282 L HN 0.341 nan 8.230 nan 0.000 0.433 283 H N 0.086 119.205 119.070 0.082 0.000 2.321 283 H HA -0.185 4.372 4.556 0.001 0.000 0.300 283 H C 2.309 177.561 175.328 -0.127 0.000 1.087 283 H CA 1.883 57.862 56.048 -0.115 0.000 1.319 283 H CB 0.095 29.509 29.762 -0.581 0.000 1.379 283 H HN 0.293 nan 8.280 nan 0.000 0.501 284 Q N -0.421 119.342 119.800 -0.062 0.000 2.170 284 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 284 Q C 2.418 178.347 176.000 -0.119 0.000 0.976 284 Q CA 1.053 56.798 55.803 -0.096 0.000 0.858 284 Q CB -0.056 28.675 28.738 -0.011 0.000 0.907 284 Q HN 0.605 nan 8.270 nan 0.000 0.433 285 A N 0.231 122.998 122.820 -0.088 0.000 2.066 285 A HA -0.064 4.257 4.320 0.001 0.000 0.218 285 A C 1.831 179.331 177.584 -0.140 0.000 1.157 285 A CA 1.015 52.998 52.037 -0.090 0.000 0.670 285 A CB -0.129 18.840 19.000 -0.051 0.000 0.804 285 A HN 0.284 nan 8.150 nan 0.000 0.453 286 M N -1.464 118.031 119.600 -0.174 0.000 2.491 286 M HA 0.144 4.625 4.480 0.001 0.000 0.259 286 M C 0.714 176.879 176.300 -0.225 0.000 1.163 286 M CA 0.010 55.196 55.300 -0.189 0.000 1.109 286 M CB 0.128 32.631 32.600 -0.162 0.000 1.353 286 M HN 0.187 nan 8.290 nan 0.000 0.500 287 K N 1.967 122.174 120.400 -0.322 0.000 2.489 287 K HA 0.259 4.580 4.320 0.001 0.000 0.278 287 K C 0.647 177.142 176.600 -0.175 0.000 1.000 287 K CA 1.115 57.210 56.287 -0.321 0.000 1.012 287 K CB 0.141 32.397 32.500 -0.408 0.000 0.903 287 K HN 0.320 nan 8.250 nan 0.000 0.485 288 G N 3.229 111.950 108.800 -0.131 0.000 2.645 288 G HA2 -0.299 3.662 3.960 0.001 0.000 0.246 288 G HA3 -0.299 3.662 3.960 0.001 0.000 0.246 288 G C -0.120 174.738 174.900 -0.070 0.000 1.322 288 G CA -0.256 44.796 45.100 -0.081 0.000 0.898 288 G HN 0.764 nan 8.290 nan 0.000 0.573 289 I N 2.594 123.134 120.570 -0.049 0.000 2.752 289 I HA 0.337 4.508 4.170 0.001 0.000 0.289 289 I C 1.559 177.648 176.117 -0.047 0.000 1.197 289 I CA 1.655 62.932 61.300 -0.038 0.000 1.432 289 I CB -0.399 37.587 38.000 -0.023 0.000 1.359 289 I HN 2.069 nan 8.210 nan 0.000 0.571 290 G N 4.895 113.670 108.800 -0.041 0.000 2.796 290 G HA2 -0.164 3.797 3.960 0.001 0.000 0.226 290 G HA3 -0.164 3.797 3.960 0.001 0.000 0.226 290 G C -0.467 174.359 174.900 -0.123 0.000 1.381 290 G CA -0.494 44.573 45.100 -0.054 0.000 0.867 290 G HN 0.715 nan 8.290 nan 0.000 0.552 291 T N -0.008 114.417 114.554 -0.215 0.000 3.032 291 T HA 0.570 4.920 4.350 0.001 0.000 0.312 291 T C 0.001 174.451 174.700 -0.417 0.000 1.078 291 T CA -0.783 61.083 62.100 -0.389 0.000 1.028 291 T CB 1.863 70.304 68.868 -0.712 0.000 1.091 291 T HN 0.667 nan 8.240 nan 0.000 0.457 292 R N 2.519 122.870 120.500 -0.248 0.000 3.266 292 R HA 0.239 4.580 4.340 0.001 0.000 0.224 292 R C 1.485 177.728 176.300 -0.094 0.000 1.525 292 R CA -0.247 55.779 56.100 -0.124 0.000 1.364 292 R CB -0.541 29.726 30.300 -0.054 0.000 1.276 292 R HN 0.602 nan 8.270 nan 0.000 0.660 293 H N 1.070 120.144 119.070 0.007 0.000 2.265 293 H HA -0.281 4.276 4.556 0.001 0.000 0.293 293 H C 1.602 176.977 175.328 0.078 0.000 1.089 293 H CA 1.741 57.799 56.048 0.017 0.000 1.244 293 H CB 0.232 29.930 29.762 -0.106 0.000 1.355 293 H HN 0.350 nan 8.280 nan 0.000 0.485 294 K N 0.133 120.659 120.400 0.210 0.000 2.089 294 K HA -0.165 4.156 4.320 0.001 0.000 0.210 294 K C 2.127 178.815 176.600 0.147 0.000 1.048 294 K CA 2.024 58.415 56.287 0.172 0.000 0.926 294 K CB 0.041 32.619 32.500 0.131 0.000 0.714 294 K HN 0.213 nan 8.250 nan 0.000 0.448 295 T N 1.462 116.079 114.554 0.104 0.000 2.812 295 T HA -0.113 4.238 4.350 0.001 0.000 0.264 295 T C 1.629 176.382 174.700 0.090 0.000 1.042 295 T CA 0.993 63.145 62.100 0.087 0.000 1.140 295 T CB -0.160 68.739 68.868 0.052 0.000 0.870 295 T HN 0.154 nan 8.240 nan 0.000 0.445 296 L N 1.330 122.596 121.223 0.072 0.000 2.012 296 L HA 0.017 4.358 4.340 0.001 0.000 0.210 296 L C 2.115 179.037 176.870 0.087 0.000 1.073 296 L CA 1.613 56.484 54.840 0.052 0.000 0.748 296 L CB -0.713 41.359 42.059 0.023 0.000 0.891 296 L HN 0.268 nan 8.230 nan 0.000 0.431 297 I N -0.795 119.870 120.570 0.158 0.000 2.179 297 I HA -0.294 3.877 4.170 0.001 0.000 0.242 297 I C 2.746 178.991 176.117 0.213 0.000 1.088 297 I CA 1.487 62.897 61.300 0.184 0.000 1.357 297 I CB -0.421 37.730 38.000 0.250 0.000 1.051 297 I HN 0.320 nan 8.210 nan 0.000 0.409 298 R N 1.499 122.164 120.500 0.275 0.000 2.083 298 R HA -0.179 4.161 4.340 0.001 0.000 0.237 298 R C 2.333 178.778 176.300 0.243 0.000 1.137 298 R CA 1.752 58.074 56.100 0.369 0.000 0.951 298 R CB -0.240 30.168 30.300 0.179 0.000 0.851 298 R HN 0.294 nan 8.270 nan 0.000 0.434 299 I N 0.464 121.106 120.570 0.121 0.000 2.202 299 I HA -0.288 3.883 4.170 0.001 0.000 0.242 299 I C 2.298 178.387 176.117 -0.047 0.000 1.091 299 I CA 0.973 62.276 61.300 0.006 0.000 1.368 299 I CB -0.233 37.786 38.000 0.032 0.000 1.058 299 I HN 0.252 nan 8.210 nan 0.000 0.410 300 M N 0.021 119.614 119.600 -0.011 0.000 2.213 300 M HA -0.131 4.350 4.480 0.001 0.000 0.263 300 M C 2.356 178.629 176.300 -0.045 0.000 1.062 300 M CA 1.520 56.794 55.300 -0.044 0.000 1.105 300 M CB -1.092 31.479 32.600 -0.048 0.000 1.385 300 M HN 0.118 nan 8.290 nan 0.000 0.417 301 V N 0.114 120.022 119.914 -0.010 0.000 2.302 301 V HA -0.170 3.951 4.120 0.001 0.000 0.243 301 V C 2.510 178.595 176.094 -0.015 0.000 1.036 301 V CA 1.826 64.090 62.300 -0.059 0.000 1.020 301 V CB -0.883 30.822 31.823 -0.197 0.000 0.657 301 V HN 0.567 nan 8.190 nan 0.000 0.453 302 S N 0.579 116.343 115.700 0.106 0.000 2.399 302 S HA -0.150 4.321 4.470 0.001 0.000 0.231 302 S C 1.784 176.359 174.600 -0.042 0.000 1.022 302 S CA 0.900 59.164 58.200 0.107 0.000 0.983 302 S CB -0.255 63.048 63.200 0.172 0.000 0.803 302 S HN 0.476 nan 8.310 nan 0.000 0.480 303 R N 1.498 121.914 120.500 -0.141 0.000 2.362 303 R HA 0.308 4.649 4.340 0.001 0.000 0.227 303 R C 2.183 178.416 176.300 -0.111 0.000 0.905 303 R CA 0.725 56.708 56.100 -0.195 0.000 1.067 303 R CB -0.946 29.111 30.300 -0.405 0.000 1.078 303 R HN 0.719 nan 8.270 nan 0.000 0.516 304 S N 1.011 116.662 115.700 -0.081 0.000 2.387 304 S HA -0.158 4.313 4.470 0.001 0.000 0.230 304 S C 1.198 175.769 174.600 -0.049 0.000 1.035 304 S CA 1.159 59.320 58.200 -0.064 0.000 1.014 304 S CB -0.067 63.094 63.200 -0.064 0.000 0.836 304 S HN 0.401 nan 8.310 nan 0.000 0.466 305 E N -0.132 120.043 120.200 -0.042 0.000 2.558 305 E HA 0.414 4.764 4.350 0.001 0.000 0.205 305 E C 0.826 177.415 176.600 -0.018 0.000 1.006 305 E CA -0.111 56.271 56.400 -0.030 0.000 0.961 305 E CB 0.259 29.941 29.700 -0.030 0.000 1.044 305 E HN 0.572 nan 8.360 nan 0.000 0.465 306 I N 0.879 121.436 120.570 -0.022 0.000 3.744 306 I HA -0.016 4.155 4.170 0.001 0.000 0.240 306 I C 0.508 176.628 176.117 0.006 0.000 1.096 306 I CA 0.354 61.652 61.300 -0.004 0.000 1.558 306 I CB 0.568 38.566 38.000 -0.003 0.000 1.531 306 I HN -0.007 nan 8.210 nan 0.000 0.459 307 D N -0.402 119.996 120.400 -0.003 0.000 2.760 307 D HA 0.080 4.721 4.640 0.001 0.000 0.314 307 D C 1.137 177.446 176.300 0.015 0.000 1.464 307 D CA -0.262 53.752 54.000 0.023 0.000 0.797 307 D CB 0.116 40.956 40.800 0.067 0.000 1.149 307 D HN 0.040 nan 8.370 nan 0.000 0.455 308 M N 1.132 120.724 119.600 -0.013 0.000 2.106 308 M HA -0.115 4.366 4.480 0.001 0.000 0.259 308 M C 1.178 177.483 176.300 0.008 0.000 1.068 308 M CA 1.708 56.998 55.300 -0.016 0.000 1.100 308 M CB -0.594 31.986 32.600 -0.035 0.000 1.351 308 M HN 0.006 nan 8.290 nan 0.000 0.404 309 N N 0.520 119.226 118.700 0.010 0.000 2.166 309 N HA -0.155 4.586 4.740 0.001 0.000 0.186 309 N C 1.292 176.824 175.510 0.037 0.000 1.019 309 N CA 1.719 54.780 53.050 0.018 0.000 0.856 309 N CB -0.575 37.920 38.487 0.014 0.000 0.993 309 N HN 0.455 nan 8.380 nan 0.000 0.426 310 D N 0.978 121.405 120.400 0.046 0.000 2.117 310 D HA -0.006 4.634 4.640 0.001 0.000 0.198 310 D C 2.144 178.496 176.300 0.087 0.000 0.982 310 D CA 0.349 54.387 54.000 0.062 0.000 0.828 310 D CB -0.213 40.628 40.800 0.068 0.000 0.967 310 D HN 0.277 nan 8.370 nan 0.000 0.464 311 I N 0.821 121.451 120.570 0.101 0.000 2.208 311 I HA -0.272 3.898 4.170 0.001 0.000 0.245 311 I C 2.196 178.406 176.117 0.155 0.000 1.097 311 I CA 1.179 62.566 61.300 0.144 0.000 1.363 311 I CB -0.103 37.975 38.000 0.130 0.000 1.051 311 I HN -0.047 nan 8.210 nan 0.000 0.413 312 K N 0.816 121.277 120.400 0.102 0.000 2.057 312 K HA -0.127 4.194 4.320 0.001 0.000 0.207 312 K C 2.267 178.943 176.600 0.127 0.000 1.049 312 K CA 1.471 57.817 56.287 0.099 0.000 0.931 312 K CB -0.267 32.253 32.500 0.034 0.000 0.714 312 K HN 0.305 nan 8.250 nan 0.000 0.440 313 A N 0.849 123.722 122.820 0.089 0.000 1.902 313 A HA -0.185 4.136 4.320 0.001 0.000 0.217 313 A C 2.342 179.968 177.584 0.071 0.000 1.181 313 A CA 1.488 53.566 52.037 0.069 0.000 0.623 313 A CB -0.948 18.080 19.000 0.047 0.000 0.818 313 A HN 0.425 nan 8.150 nan 0.000 0.443 314 C N -2.512 116.836 119.300 0.080 0.000 2.435 314 C HA -0.031 4.430 4.460 0.001 0.000 0.279 314 C C 2.446 177.451 174.990 0.025 0.000 1.321 314 C CA 0.868 59.908 59.018 0.037 0.000 1.752 314 C CB -1.573 26.196 27.740 0.049 0.000 1.959 314 C HN 0.708 nan 8.230 nan 0.000 0.500 315 Y N 1.794 122.116 120.300 0.037 0.000 2.224 315 Y HA -0.237 4.313 4.550 0.001 0.000 0.289 315 Y C 2.652 178.592 175.900 0.068 0.000 1.146 315 Y CA 2.248 60.417 58.100 0.115 0.000 1.182 315 Y CB -0.459 38.098 38.460 0.163 0.000 0.983 315 Y HN 0.312 nan 8.280 nan 0.000 0.524 316 Q N 0.670 120.608 119.800 0.231 0.000 2.079 316 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 316 Q C 2.005 178.000 176.000 -0.008 0.000 0.974 316 Q CA 2.025 57.911 55.803 0.138 0.000 0.840 316 Q CB -0.137 28.664 28.738 0.105 0.000 0.898 316 Q HN 0.391 nan 8.270 nan 0.000 0.430 317 K N -0.278 120.085 120.400 -0.061 0.000 2.057 317 K HA -0.097 4.224 4.320 0.001 0.000 0.207 317 K C 2.105 178.555 176.600 -0.250 0.000 1.049 317 K CA 1.352 57.568 56.287 -0.118 0.000 0.931 317 K CB -0.155 32.286 32.500 -0.098 0.000 0.714 317 K HN 0.255 nan 8.250 nan 0.000 0.440 318 L N -0.690 120.260 121.223 -0.456 0.000 2.072 318 L HA -0.138 4.203 4.340 0.001 0.000 0.205 318 L C 1.418 177.651 176.870 -1.062 0.000 1.079 318 L CA 1.348 55.648 54.840 -0.901 0.000 0.752 318 L CB -0.098 41.081 42.059 -1.467 0.000 0.906 318 L HN 0.208 nan 8.230 nan 0.000 0.436 319 Y N -1.588 118.538 120.300 -0.291 0.000 2.527 319 Y HA 0.369 4.920 4.550 0.001 0.000 0.247 319 Y C 1.550 177.404 175.900 -0.077 0.000 1.138 319 Y CA 0.073 58.024 58.100 -0.248 0.000 1.228 319 Y CB 0.563 38.773 38.460 -0.416 0.000 1.252 319 Y HN 0.121 nan 8.280 nan 0.000 0.531 320 G N 1.999 110.821 108.800 0.038 0.000 2.225 320 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 320 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 320 G C -0.192 174.777 174.900 0.114 0.000 1.024 320 G CA 0.768 45.903 45.100 0.059 0.000 0.784 320 G HN 0.478 nan 8.290 nan 0.000 0.507 321 I N -0.045 120.643 120.570 0.197 0.000 2.775 321 I HA 0.567 4.738 4.170 0.001 0.000 0.295 321 I C 0.392 176.681 176.117 0.285 0.000 1.287 321 I CA -0.404 61.023 61.300 0.213 0.000 1.029 321 I CB 1.850 39.990 38.000 0.233 0.000 1.282 321 I HN 0.370 nan 8.210 nan 0.000 0.426 322 S N 5.976 121.765 115.700 0.148 0.000 2.576 322 S HA 0.115 4.585 4.470 0.001 0.000 0.276 322 S C 0.869 175.420 174.600 -0.081 0.000 1.339 322 S CA -0.552 57.696 58.200 0.080 0.000 1.039 322 S CB 1.530 64.741 63.200 0.019 0.000 0.902 322 S HN 0.736 nan 8.310 nan 0.000 0.516 323 L N 2.573 123.620 121.223 -0.295 0.000 2.079 323 L HA -0.038 4.303 4.340 0.001 0.000 0.210 323 L C 2.328 178.970 176.870 -0.380 0.000 1.081 323 L CA 1.574 55.970 54.840 -0.741 0.000 0.752 323 L CB -1.305 40.407 42.059 -0.578 0.000 0.896 323 L HN 0.955 nan 8.230 nan 0.000 0.433 324 C N -0.789 118.388 119.300 -0.204 0.000 2.413 324 C HA -0.179 4.282 4.460 0.001 0.000 0.276 324 C C 2.762 177.682 174.990 -0.117 0.000 1.236 324 C CA 1.050 59.984 59.018 -0.139 0.000 1.735 324 C CB -0.982 26.707 27.740 -0.086 0.000 2.031 324 C HN 0.686 nan 8.230 nan 0.000 0.474 325 Q N 1.392 121.140 119.800 -0.087 0.000 2.084 325 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 325 Q C 2.192 178.157 176.000 -0.058 0.000 0.978 325 Q CA 2.216 57.990 55.803 -0.049 0.000 0.844 325 Q CB -0.533 28.201 28.738 -0.006 0.000 0.898 325 Q HN 0.604 nan 8.270 nan 0.000 0.426 326 A N 0.214 122.979 122.820 -0.091 0.000 1.908 326 A HA -0.160 4.161 4.320 0.001 0.000 0.218 326 A C 2.147 179.665 177.584 -0.110 0.000 1.181 326 A CA 1.595 53.586 52.037 -0.078 0.000 0.627 326 A CB -0.777 18.151 19.000 -0.120 0.000 0.818 326 A HN 0.480 nan 8.150 nan 0.000 0.445 327 I N -0.484 119.991 120.570 -0.157 0.000 2.315 327 I HA -0.237 3.934 4.170 0.001 0.000 0.248 327 I C 2.291 178.336 176.117 -0.119 0.000 1.117 327 I CA 0.951 62.158 61.300 -0.155 0.000 1.404 327 I CB -0.274 37.615 38.000 -0.184 0.000 1.071 327 I HN 0.291 nan 8.210 nan 0.000 0.419 328 L N 0.218 121.386 121.223 -0.093 0.000 2.093 328 L HA -0.214 4.127 4.340 0.001 0.000 0.208 328 L C 1.912 178.756 176.870 -0.044 0.000 1.085 328 L CA 1.154 55.956 54.840 -0.064 0.000 0.755 328 L CB -0.551 41.479 42.059 -0.048 0.000 0.904 328 L HN 0.247 nan 8.230 nan 0.000 0.435 329 D N -0.637 119.739 120.400 -0.041 0.000 2.234 329 D HA -0.163 4.477 4.640 0.001 0.000 0.205 329 D C 2.012 178.295 176.300 -0.029 0.000 0.962 329 D CA 0.808 54.792 54.000 -0.026 0.000 0.855 329 D CB 0.191 40.981 40.800 -0.017 0.000 0.951 329 D HN 0.269 nan 8.370 nan 0.000 0.500 330 E N 0.002 120.174 120.200 -0.047 0.000 2.276 330 E HA -0.011 4.339 4.350 0.001 0.000 0.193 330 E C 0.498 177.092 176.600 -0.012 0.000 0.983 330 E CA 0.482 56.855 56.400 -0.045 0.000 0.861 330 E CB 0.346 29.999 29.700 -0.079 0.000 0.817 330 E HN 0.274 nan 8.360 nan 0.000 0.485 331 T N -2.424 112.118 114.554 -0.021 0.000 2.773 331 T HA 0.657 5.007 4.350 0.001 0.000 0.278 331 T C -0.654 174.065 174.700 0.032 0.000 1.011 331 T CA -0.863 61.255 62.100 0.031 0.000 1.014 331 T CB 2.035 70.870 68.868 -0.055 0.000 1.293 331 T HN 0.137 nan 8.240 nan 0.000 0.554 332 K N -1.450 118.998 120.400 0.081 0.000 2.615 332 K HA 0.664 4.985 4.320 0.001 0.000 0.291 332 K C 0.277 176.933 176.600 0.093 0.000 1.017 332 K CA -0.594 55.730 56.287 0.062 0.000 0.882 332 K CB 0.897 33.430 32.500 0.055 0.000 1.522 332 K HN 1.602 nan 8.250 nan 0.000 0.412 333 G N 1.135 109.972 108.800 0.062 0.000 2.598 333 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 333 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 333 G C -0.086 174.857 174.900 0.072 0.000 1.302 333 G CA 0.499 45.638 45.100 0.066 0.000 0.903 333 G HN 0.745 nan 8.290 nan 0.000 0.575 334 D N -1.063 119.384 120.400 0.078 0.000 2.218 334 D HA -0.055 4.586 4.640 0.001 0.000 0.204 334 D C 1.862 178.240 176.300 0.129 0.000 0.976 334 D CA 1.831 55.876 54.000 0.075 0.000 0.853 334 D CB -0.161 40.673 40.800 0.057 0.000 0.939 334 D HN 0.426 nan 8.370 nan 0.000 0.481 335 Y N 1.858 122.167 120.300 0.015 0.000 2.145 335 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 335 Y C 2.203 178.108 175.900 0.009 0.000 1.145 335 Y CA 1.685 59.800 58.100 0.025 0.000 1.148 335 Y CB -0.313 38.177 38.460 0.050 0.000 0.981 335 Y HN 0.005 nan 8.280 nan 0.000 0.507 336 E N 0.264 120.447 120.200 -0.028 0.000 2.051 336 E HA -0.276 4.075 4.350 0.001 0.000 0.192 336 E C 2.357 178.895 176.600 -0.102 0.000 0.991 336 E CA 1.508 57.824 56.400 -0.140 0.000 0.799 336 E CB -0.280 29.387 29.700 -0.055 0.000 0.748 336 E HN 0.493 nan 8.360 nan 0.000 0.449 337 K N 0.605 120.983 120.400 -0.037 0.000 2.032 337 K HA -0.187 4.134 4.320 0.001 0.000 0.209 337 K C 2.306 178.881 176.600 -0.041 0.000 1.048 337 K CA 1.711 57.980 56.287 -0.030 0.000 0.927 337 K CB -0.290 32.207 32.500 -0.005 0.000 0.712 337 K HN 0.270 nan 8.250 nan 0.000 0.441 338 I N 0.840 121.393 120.570 -0.029 0.000 2.315 338 I HA -0.253 3.918 4.170 0.001 0.000 0.248 338 I C 1.937 178.012 176.117 -0.071 0.000 1.117 338 I CA 0.941 62.222 61.300 -0.031 0.000 1.404 338 I CB 0.082 38.088 38.000 0.010 0.000 1.071 338 I HN 0.252 nan 8.210 nan 0.000 0.419 339 L N -0.325 120.818 121.223 -0.133 0.000 2.017 339 L HA -0.196 4.145 4.340 0.001 0.000 0.208 339 L C 2.515 179.304 176.870 -0.134 0.000 1.073 339 L CA 1.012 55.749 54.840 -0.171 0.000 0.745 339 L CB -0.638 41.233 42.059 -0.313 0.000 0.894 339 L HN 0.108 nan 8.230 nan 0.000 0.432 340 V N 0.133 119.972 119.914 -0.125 0.000 2.407 340 V HA -0.280 3.841 4.120 0.001 0.000 0.248 340 V C 2.751 178.800 176.094 -0.074 0.000 1.055 340 V CA 1.684 63.925 62.300 -0.098 0.000 1.049 340 V CB -0.880 30.893 31.823 -0.083 0.000 0.662 340 V HN 0.476 nan 8.190 nan 0.000 0.455 341 A N -0.147 122.634 122.820 -0.064 0.000 1.902 341 A HA -0.159 4.161 4.320 0.001 0.000 0.217 341 A C 2.198 179.750 177.584 -0.053 0.000 1.181 341 A CA 1.754 53.761 52.037 -0.049 0.000 0.623 341 A CB -0.518 18.458 19.000 -0.040 0.000 0.818 341 A HN 0.509 nan 8.150 nan 0.000 0.443 342 L N -1.184 120.000 121.223 -0.064 0.000 2.201 342 L HA -0.183 4.158 4.340 0.001 0.000 0.212 342 L C 2.645 179.475 176.870 -0.066 0.000 1.105 342 L CA 0.930 55.731 54.840 -0.065 0.000 0.775 342 L CB -0.521 41.495 42.059 -0.072 0.000 0.913 342 L HN 0.622 nan 8.230 nan 0.000 0.440 343 C N 0.248 119.503 119.300 -0.075 0.000 2.448 343 C HA 0.241 4.702 4.460 0.001 0.000 0.280 343 C C 1.493 176.448 174.990 -0.058 0.000 1.398 343 C CA 0.591 59.562 59.018 -0.077 0.000 1.774 343 C CB -1.640 26.041 27.740 -0.099 0.000 1.888 343 C HN 0.731 nan 8.230 nan 0.000 0.519 344 G N 0.000 108.770 108.800 -0.050 0.000 5.446 344 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 344 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 344 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 344 G HN 0.000 nan 8.290 nan 0.000 0.925