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 2wua_1_A DATA FIRST_RESID 47 DATA SEQUENCE GDDVVIVAAY RSPLCKAKRG GLKDTYPDDI LAPVLKALIE KTNINPAEVG DATA SEQUENCE DIVVGSVLGA GSQRASECRM AAFYAGFPET VPVRTVNRQC SSGLQAVADV DATA SEQUENCE AAAIKAGFYD IGIGAGLESM TANPMAWEGS VNPKVKTMAQ AQDCLLPMGI DATA SEQUENCE TSENVAQKFS ITRQEQDQAA VGSHRKTAAA TAAGRFKDEI IPIKTKIVDP DATA SEQUENCE KTGDEKPVTI SVDDGIRPGT SLADLAKLKP VFRKDGSTTA GTSSQVSDGA DATA SEQUENCE GAVLLMKRSI ALQKGLPILG VFRTFAAVGV PPSIMGIGPA VAIPAAVKAA DATA SEQUENCE GLQIDDIDLF EINEAFASQF VYCQKKLEID PQKINVNGGA MAIGHPLGAT DATA SEQUENCE GARCVATLLH EMKRRGRDCR FGVVSMCIGT GMGAAAVFER GD 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 47 G C 0.000 174.912 174.900 0.019 0.000 0.946 47 G CA 0.000 45.109 45.100 0.015 0.000 0.502 48 D N 2.912 123.323 120.400 0.019 0.000 2.551 48 D HA 0.284 4.922 4.640 -0.003 0.000 0.223 48 D C -0.190 176.128 176.300 0.030 0.000 1.144 48 D CA -0.298 53.715 54.000 0.022 0.000 1.025 48 D CB -0.161 40.650 40.800 0.018 0.000 1.085 48 D HN 0.169 nan 8.370 nan 0.000 0.506 49 D N 0.534 120.958 120.400 0.040 0.000 2.390 49 D HA -0.043 4.595 4.640 -0.003 0.000 0.236 49 D C 0.317 176.659 176.300 0.070 0.000 1.189 49 D CA 0.033 54.070 54.000 0.062 0.000 0.887 49 D CB 1.050 41.892 40.800 0.069 0.000 1.198 49 D HN 0.032 nan 8.370 nan 0.000 0.444 50 V N 1.843 121.819 119.914 0.104 0.000 2.432 50 V HA 0.199 4.317 4.120 -0.003 0.000 0.271 50 V C 0.608 176.786 176.094 0.140 0.000 1.046 50 V CA -0.404 61.952 62.300 0.093 0.000 0.945 50 V CB 0.983 32.836 31.823 0.049 0.000 0.992 50 V HN 0.363 nan 8.190 nan 0.000 0.471 51 V N 3.866 123.840 119.914 0.100 0.000 3.019 51 V HA 0.743 4.861 4.120 -0.003 0.000 0.317 51 V C -0.569 175.579 176.094 0.090 0.000 1.094 51 V CA -1.050 61.313 62.300 0.105 0.000 1.000 51 V CB 2.077 33.939 31.823 0.065 0.000 1.060 51 V HN 0.539 nan 8.190 nan 0.000 0.443 52 I N 2.311 122.928 120.570 0.079 0.000 2.339 52 I HA 0.462 4.630 4.170 -0.003 0.000 0.290 52 I C 0.851 176.957 176.117 -0.018 0.000 0.994 52 I CA -0.130 61.188 61.300 0.030 0.000 1.191 52 I CB 1.876 39.880 38.000 0.007 0.000 1.343 52 I HN 0.671 nan 8.210 nan 0.000 0.458 53 V N 2.722 122.623 119.914 -0.021 0.000 3.644 53 V HA 0.748 4.866 4.120 -0.003 0.000 0.267 53 V C 0.612 176.666 176.094 -0.066 0.000 1.277 53 V CA 0.408 62.690 62.300 -0.029 0.000 1.096 53 V CB -0.299 31.526 31.823 0.004 0.000 0.828 53 V HN 0.721 nan 8.190 nan 0.000 0.446 54 A N -0.311 122.445 122.820 -0.108 0.000 2.594 54 A HA 0.934 5.252 4.320 -0.003 0.000 0.296 54 A C -0.837 176.575 177.584 -0.287 0.000 1.061 54 A CA 0.048 51.947 52.037 -0.230 0.000 0.689 54 A CB 1.397 20.315 19.000 -0.136 0.000 1.280 54 A HN 1.652 nan 8.150 nan 0.000 0.406 55 A N 1.122 123.648 122.820 -0.489 0.000 2.456 55 A HA 0.768 5.086 4.320 -0.003 0.000 0.288 55 A C -1.722 175.669 177.584 -0.320 0.000 1.042 55 A CA -0.296 51.568 52.037 -0.289 0.000 0.738 55 A CB 0.646 19.535 19.000 -0.185 0.000 1.266 55 A HN 1.166 nan 8.150 nan 0.000 0.407 56 Y N 0.504 120.864 120.300 0.101 0.000 2.669 56 Y HA 0.843 5.391 4.550 -0.003 0.000 0.335 56 Y C 0.462 176.378 175.900 0.027 0.000 1.116 56 Y CA -0.841 57.297 58.100 0.063 0.000 1.081 56 Y CB 1.943 40.431 38.460 0.046 0.000 1.297 56 Y HN 0.920 nan 8.280 nan 0.000 0.484 57 R N -0.842 119.776 120.500 0.198 0.000 2.764 57 R HA 0.788 5.126 4.340 -0.003 0.000 0.270 57 R C -1.171 175.151 176.300 0.036 0.000 1.014 57 R CA -0.965 55.184 56.100 0.081 0.000 0.904 57 R CB 1.574 31.889 30.300 0.025 0.000 1.236 57 R HN 0.665 nan 8.270 nan 0.000 0.466 58 S N 0.434 116.141 115.700 0.011 0.000 2.645 58 S HA 0.488 4.957 4.470 -0.003 0.000 0.266 58 S C -2.234 172.341 174.600 -0.041 0.000 1.258 58 S CA -1.133 57.061 58.200 -0.010 0.000 0.990 58 S CB 0.718 63.916 63.200 -0.002 0.000 0.967 58 S HN 0.494 nan 8.310 nan 0.000 0.556 59 P HA 0.251 nan 4.420 nan 0.000 0.269 59 P C -0.964 176.298 177.300 -0.063 0.000 1.215 59 P CA -0.242 62.816 63.100 -0.069 0.000 0.780 59 P CB 0.217 31.890 31.700 -0.044 0.000 0.898 60 L N 2.098 123.271 121.223 -0.085 0.000 2.295 60 L HA 0.485 4.824 4.340 -0.003 0.000 0.285 60 L C -0.253 176.589 176.870 -0.047 0.000 1.035 60 L CA -0.500 54.303 54.840 -0.062 0.000 0.806 60 L CB 1.021 43.035 42.059 -0.076 0.000 1.214 60 L HN 0.353 nan 8.230 nan 0.000 0.426 61 C N 1.534 120.816 119.300 -0.031 0.000 2.707 61 C HA 0.365 4.824 4.460 -0.003 0.000 0.313 61 C C 0.165 175.145 174.990 -0.016 0.000 1.209 61 C CA -1.333 57.673 59.018 -0.021 0.000 1.635 61 C CB 2.127 29.857 27.740 -0.018 0.000 2.206 61 C HN 0.717 nan 8.230 nan 0.000 0.485 62 K N 1.684 122.079 120.400 -0.009 0.000 2.451 62 K HA 0.350 4.668 4.320 -0.003 0.000 0.280 62 K C 0.394 176.988 176.600 -0.009 0.000 1.020 62 K CA 0.169 56.454 56.287 -0.004 0.000 1.008 62 K CB 0.370 32.873 32.500 0.004 0.000 0.917 62 K HN 0.828 nan 8.250 nan 0.000 0.478 63 A N 3.428 126.242 122.820 -0.010 0.000 2.483 63 A HA 0.036 4.354 4.320 -0.003 0.000 0.238 63 A C 0.582 178.160 177.584 -0.011 0.000 1.070 63 A CA 0.320 52.349 52.037 -0.013 0.000 0.770 63 A CB 0.031 19.023 19.000 -0.012 0.000 1.008 63 A HN 0.965 nan 8.150 nan 0.000 0.497 64 K N -0.379 120.012 120.400 -0.016 0.000 4.018 64 K HA -0.260 4.058 4.320 -0.003 0.000 0.416 64 K C 1.280 177.871 176.600 -0.015 0.000 0.464 64 K CA 2.257 58.534 56.287 -0.016 0.000 1.816 64 K CB -0.836 31.659 32.500 -0.009 0.000 0.928 64 K HN 0.774 nan 8.250 nan 0.000 0.497 65 R N 0.295 120.789 120.500 -0.011 0.000 2.419 65 R HA 0.168 4.506 4.340 -0.003 0.000 0.235 65 R C 1.108 177.403 176.300 -0.009 0.000 0.899 65 R CA 0.351 56.445 56.100 -0.009 0.000 1.048 65 R CB 1.109 31.406 30.300 -0.004 0.000 1.182 65 R HN 0.232 nan 8.270 nan 0.000 0.544 66 G N -0.736 108.059 108.800 -0.010 0.000 2.535 66 G HA2 0.273 4.231 3.960 -0.003 0.000 0.282 66 G HA3 0.273 4.231 3.960 -0.003 0.000 0.282 66 G C 0.852 175.744 174.900 -0.013 0.000 1.350 66 G CA -0.081 45.014 45.100 -0.009 0.000 1.039 66 G HN 0.149 nan 8.290 nan 0.000 0.509 67 G N -1.226 107.567 108.800 -0.011 0.000 2.471 67 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.219 67 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.219 67 G C 1.285 176.176 174.900 -0.015 0.000 1.125 67 G CA 0.256 45.349 45.100 -0.011 0.000 0.775 67 G HN 0.335 nan 8.290 nan 0.000 0.548 68 L N 0.542 121.754 121.223 -0.018 0.000 2.700 68 L HA 0.178 4.516 4.340 -0.003 0.000 0.234 68 L C 2.453 179.301 176.870 -0.036 0.000 1.156 68 L CA 0.050 54.878 54.840 -0.021 0.000 0.946 68 L CB 0.210 42.260 42.059 -0.015 0.000 1.216 68 L HN 0.304 nan 8.230 nan 0.000 0.493 69 K N -0.849 119.528 120.400 -0.038 0.000 2.280 69 K HA -0.132 4.186 4.320 -0.003 0.000 0.202 69 K C 0.258 176.808 176.600 -0.083 0.000 1.047 69 K CA 1.314 57.570 56.287 -0.051 0.000 0.942 69 K CB 0.033 32.509 32.500 -0.039 0.000 0.739 69 K HN 0.212 nan 8.250 nan 0.000 0.457 70 D N 1.150 121.500 120.400 -0.083 0.000 2.501 70 D HA 0.082 4.720 4.640 -0.003 0.000 0.226 70 D C -0.609 175.606 176.300 -0.141 0.000 1.198 70 D CA 0.078 54.005 54.000 -0.122 0.000 0.830 70 D CB 1.052 41.807 40.800 -0.075 0.000 1.014 70 D HN 0.095 nan 8.370 nan 0.000 0.496 71 T N 0.658 115.145 114.554 -0.112 0.000 2.771 71 T HA 0.270 4.619 4.350 -0.003 0.000 0.281 71 T C 0.052 174.714 174.700 -0.064 0.000 0.982 71 T CA -0.463 61.610 62.100 -0.046 0.000 0.978 71 T CB 1.071 69.942 68.868 0.006 0.000 0.930 71 T HN -0.083 nan 8.240 nan 0.000 0.447 72 Y N 3.274 123.595 120.300 0.034 0.000 2.457 72 Y HA 0.148 4.698 4.550 -0.000 0.000 0.341 72 Y C -1.222 174.707 175.900 0.049 0.000 1.240 72 Y CA -1.576 56.551 58.100 0.045 0.000 1.437 72 Y CB 0.192 38.694 38.460 0.068 0.000 1.328 72 Y HN 0.520 nan 8.280 nan 0.000 0.588 73 P HA -0.197 nan 4.420 nan 0.000 0.215 73 P C 0.905 178.278 177.300 0.121 0.000 1.153 73 P CA 2.069 65.239 63.100 0.116 0.000 0.853 73 P CB 0.128 31.879 31.700 0.085 0.000 0.788 74 D N -0.911 119.580 120.400 0.152 0.000 2.178 74 D HA -0.188 4.450 4.640 -0.003 0.000 0.201 74 D C 1.242 177.673 176.300 0.219 0.000 0.980 74 D CA 1.291 55.367 54.000 0.127 0.000 0.842 74 D CB -1.374 39.463 40.800 0.061 0.000 0.948 74 D HN 0.117 nan 8.370 nan 0.000 0.472 75 D N -0.255 120.300 120.400 0.258 0.000 2.347 75 D HA 0.045 4.683 4.640 -0.003 0.000 0.215 75 D C 2.103 178.480 176.300 0.129 0.000 0.976 75 D CA 0.206 54.331 54.000 0.208 0.000 0.884 75 D CB 0.107 41.014 40.800 0.179 0.000 0.915 75 D HN 0.387 nan 8.370 nan 0.000 0.526 76 I N -0.057 120.577 120.570 0.106 0.000 2.333 76 I HA -0.163 4.005 4.170 -0.003 0.000 0.246 76 I C 2.159 178.312 176.117 0.061 0.000 1.106 76 I CA 0.408 61.747 61.300 0.065 0.000 1.411 76 I CB 0.034 38.062 38.000 0.046 0.000 1.082 76 I HN -0.012 nan 8.210 nan 0.000 0.420 77 L N 1.264 122.526 121.223 0.065 0.000 2.095 77 L HA 0.044 4.382 4.340 -0.003 0.000 0.204 77 L C 2.574 179.487 176.870 0.073 0.000 1.080 77 L CA 1.825 56.695 54.840 0.050 0.000 0.759 77 L CB -0.763 41.307 42.059 0.019 0.000 0.914 77 L HN 0.149 nan 8.230 nan 0.000 0.439 78 A N 0.412 123.299 122.820 0.112 0.000 1.892 78 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 78 A C 0.034 177.699 177.584 0.135 0.000 1.188 78 A CA 2.177 54.307 52.037 0.154 0.000 0.631 78 A CB -2.124 17.041 19.000 0.276 0.000 0.822 78 A HN 0.442 nan 8.150 nan 0.000 0.447 79 P HA -0.071 nan 4.420 nan 0.000 0.218 79 P C 1.497 178.829 177.300 0.053 0.000 1.149 79 P CA 1.236 64.373 63.100 0.062 0.000 0.817 79 P CB -0.104 31.616 31.700 0.033 0.000 0.785 80 V N -0.715 119.240 119.914 0.069 0.000 2.379 80 V HA -0.173 3.946 4.120 -0.003 0.000 0.245 80 V C 2.432 178.613 176.094 0.146 0.000 1.044 80 V CA 1.385 63.740 62.300 0.092 0.000 1.036 80 V CB -1.267 30.611 31.823 0.091 0.000 0.664 80 V HN 0.055 nan 8.190 nan 0.000 0.453 81 L N 0.070 121.378 121.223 0.141 0.000 2.046 81 L HA -0.219 4.119 4.340 -0.003 0.000 0.208 81 L C 2.626 179.665 176.870 0.282 0.000 1.077 81 L CA 2.018 56.980 54.840 0.202 0.000 0.747 81 L CB -0.607 41.554 42.059 0.172 0.000 0.896 81 L HN 0.314 nan 8.230 nan 0.000 0.432 82 K N 0.299 120.825 120.400 0.210 0.000 2.097 82 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 82 K C 2.108 178.760 176.600 0.088 0.000 1.050 82 K CA 1.169 57.537 56.287 0.135 0.000 0.938 82 K CB -0.038 32.514 32.500 0.087 0.000 0.718 82 K HN 0.269 nan 8.250 nan 0.000 0.442 83 A N 1.246 124.111 122.820 0.074 0.000 1.972 83 A HA -0.107 4.211 4.320 -0.003 0.000 0.219 83 A C 2.015 179.727 177.584 0.212 0.000 1.169 83 A CA 1.095 53.138 52.037 0.010 0.000 0.635 83 A CB -0.508 18.336 19.000 -0.260 0.000 0.810 83 A HN 0.305 nan 8.150 nan 0.000 0.446 84 L N -0.414 120.992 121.223 0.304 0.000 2.083 84 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 84 L C 2.298 179.276 176.870 0.181 0.000 1.083 84 L CA 0.856 55.872 54.840 0.293 0.000 0.752 84 L CB -0.538 41.663 42.059 0.237 0.000 0.899 84 L HN 0.318 nan 8.230 nan 0.000 0.433 85 I N -0.193 120.449 120.570 0.119 0.000 2.333 85 I HA -0.168 4.000 4.170 -0.003 0.000 0.246 85 I C 2.424 178.554 176.117 0.022 0.000 1.106 85 I CA 1.277 62.590 61.300 0.022 0.000 1.411 85 I CB -1.059 36.868 38.000 -0.122 0.000 1.082 85 I HN 0.316 nan 8.210 nan 0.000 0.420 86 E N 0.912 121.130 120.200 0.030 0.000 2.085 86 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 86 E C 2.087 178.718 176.600 0.052 0.000 0.994 86 E CA 1.381 57.793 56.400 0.021 0.000 0.801 86 E CB -0.073 29.627 29.700 0.000 0.000 0.743 86 E HN 0.221 nan 8.360 nan 0.000 0.453 87 K N 0.642 121.110 120.400 0.112 0.000 2.026 87 K HA -0.113 4.206 4.320 -0.003 0.000 0.208 87 K C 2.067 178.725 176.600 0.097 0.000 1.048 87 K CA 2.055 58.431 56.287 0.148 0.000 0.929 87 K CB -0.351 32.327 32.500 0.296 0.000 0.713 87 K HN 0.227 nan 8.250 nan 0.000 0.439 88 T N -2.657 111.947 114.554 0.082 0.000 3.044 88 T HA 0.130 4.478 4.350 -0.003 0.000 0.250 88 T C 0.438 175.158 174.700 0.033 0.000 1.081 88 T CA 0.052 62.185 62.100 0.055 0.000 1.040 88 T CB -0.241 68.659 68.868 0.053 0.000 0.962 88 T HN 0.312 nan 8.240 nan 0.000 0.506 89 N N 1.913 120.628 118.700 0.024 0.000 2.708 89 N HA -0.131 4.607 4.740 -0.003 0.000 0.249 89 N C 0.124 175.633 175.510 -0.001 0.000 1.097 89 N CA 0.895 53.948 53.050 0.005 0.000 0.710 89 N CB -1.432 37.059 38.487 0.007 0.000 1.032 89 N HN 0.809 nan 8.380 nan 0.000 0.551 90 I N -2.159 118.412 120.570 0.001 0.000 2.823 90 I HA 0.225 4.394 4.170 -0.003 0.000 0.290 90 I C 0.935 177.036 176.117 -0.027 0.000 1.091 90 I CA -0.590 60.709 61.300 -0.001 0.000 1.365 90 I CB 0.566 38.576 38.000 0.016 0.000 1.427 90 I HN -0.102 nan 8.210 nan 0.000 0.583 91 N N 4.652 123.339 118.700 -0.021 0.000 2.475 91 N HA 0.179 4.917 4.740 -0.003 0.000 0.267 91 N C -1.852 173.629 175.510 -0.050 0.000 1.169 91 N CA -2.019 51.009 53.050 -0.038 0.000 0.947 91 N CB 0.942 39.420 38.487 -0.016 0.000 1.061 91 N HN 0.402 nan 8.380 nan 0.000 0.466 92 P HA -0.075 nan 4.420 nan 0.000 0.219 92 P C 0.624 177.941 177.300 0.028 0.000 1.146 92 P CA 1.107 64.090 63.100 -0.196 0.000 0.808 92 P CB 0.090 31.467 31.700 -0.539 0.000 0.779 93 A N 0.052 122.881 122.820 0.016 0.000 2.125 93 A HA -0.193 4.126 4.320 -0.003 0.000 0.219 93 A C 1.940 179.551 177.584 0.045 0.000 1.156 93 A CA 1.279 53.346 52.037 0.049 0.000 0.671 93 A CB -1.028 17.989 19.000 0.029 0.000 0.794 93 A HN 0.241 nan 8.150 nan 0.000 0.459 94 E N -0.301 119.923 120.200 0.039 0.000 2.427 94 E HA 0.041 4.390 4.350 -0.003 0.000 0.196 94 E C -0.228 176.391 176.600 0.031 0.000 1.028 94 E CA -0.072 56.350 56.400 0.036 0.000 0.864 94 E CB -0.010 29.711 29.700 0.034 0.000 0.813 94 E HN 0.364 nan 8.360 nan 0.000 0.514 95 V N 1.383 121.328 119.914 0.052 0.000 2.521 95 V HA 0.028 4.146 4.120 -0.003 0.000 0.286 95 V C 1.436 177.446 176.094 -0.140 0.000 1.034 95 V CA 0.619 62.918 62.300 -0.003 0.000 1.045 95 V CB 1.270 33.156 31.823 0.105 0.000 0.974 95 V HN 0.270 nan 8.190 nan 0.000 0.480 96 G N 3.132 111.726 108.800 -0.345 0.000 2.551 96 G HA2 0.065 4.023 3.960 -0.003 0.000 0.216 96 G HA3 0.065 4.023 3.960 -0.003 0.000 0.216 96 G C 0.171 174.626 174.900 -0.742 0.000 1.137 96 G CA 0.416 45.162 45.100 -0.590 0.000 0.798 96 G HN 0.681 nan 8.290 nan 0.000 0.536 97 D N -1.495 118.475 120.400 -0.717 0.000 2.685 97 D HA 0.320 4.958 4.640 -0.003 0.000 0.236 97 D C -1.433 174.674 176.300 -0.321 0.000 1.233 97 D CA -0.611 53.123 54.000 -0.443 0.000 0.760 97 D CB 1.368 41.949 40.800 -0.366 0.000 1.410 97 D HN -0.076 nan 8.370 nan 0.000 0.439 98 I N 2.115 122.522 120.570 -0.271 0.000 2.411 98 I HA 0.354 4.522 4.170 -0.003 0.000 0.284 98 I C -0.508 175.502 176.117 -0.178 0.000 1.012 98 I CA -0.934 60.209 61.300 -0.262 0.000 1.119 98 I CB 1.794 39.558 38.000 -0.393 0.000 1.261 98 I HN 0.059 nan 8.210 nan 0.000 0.448 99 V N 7.365 127.205 119.914 -0.123 0.000 2.347 99 V HA 0.369 4.487 4.120 -0.003 0.000 0.280 99 V C -0.026 176.023 176.094 -0.075 0.000 1.021 99 V CA -0.644 61.607 62.300 -0.082 0.000 0.847 99 V CB 1.799 33.593 31.823 -0.049 0.000 0.990 99 V HN 0.388 nan 8.190 nan 0.000 0.444 100 V N 3.984 123.856 119.914 -0.070 0.000 2.378 100 V HA 0.581 4.700 4.120 -0.003 0.000 0.288 100 V C 0.861 176.934 176.094 -0.035 0.000 1.016 100 V CA -0.548 61.718 62.300 -0.056 0.000 0.840 100 V CB 1.596 33.378 31.823 -0.069 0.000 0.994 100 V HN 0.921 nan 8.190 nan 0.000 0.431 101 G N 2.743 111.532 108.800 -0.019 0.000 2.361 101 G HA2 0.454 4.412 3.960 -0.003 0.000 0.260 101 G HA3 0.454 4.412 3.960 -0.003 0.000 0.260 101 G C -0.148 174.751 174.900 -0.003 0.000 1.261 101 G CA 0.123 45.221 45.100 -0.003 0.000 0.897 101 G HN 0.727 nan 8.290 nan 0.000 0.499 102 S N 0.811 116.509 115.700 -0.003 0.000 2.535 102 S HA 0.415 4.883 4.470 -0.003 0.000 0.272 102 S C 0.291 174.889 174.600 -0.004 0.000 1.149 102 S CA -0.542 57.654 58.200 -0.007 0.000 0.888 102 S CB 1.847 65.038 63.200 -0.014 0.000 1.110 102 S HN 0.367 nan 8.310 nan 0.000 0.463 103 V N 4.106 124.016 119.914 -0.007 0.000 3.090 103 V HA 0.256 4.375 4.120 -0.003 0.000 0.237 103 V C 1.418 177.510 176.094 -0.005 0.000 1.209 103 V CA 0.442 62.741 62.300 -0.001 0.000 1.209 103 V CB -0.162 31.660 31.823 -0.002 0.000 0.971 103 V HN 0.787 nan 8.190 nan 0.000 0.477 104 L N 0.301 121.518 121.223 -0.010 0.000 2.463 104 L HA 0.398 4.736 4.340 -0.003 0.000 0.219 104 L C 1.583 178.448 176.870 -0.009 0.000 1.088 104 L CA 0.536 55.372 54.840 -0.007 0.000 0.849 104 L CB -0.423 41.632 42.059 -0.007 0.000 1.012 104 L HN 0.409 nan 8.230 nan 0.000 0.468 105 G N 0.459 109.254 108.800 -0.009 0.000 2.664 105 G HA2 0.345 4.304 3.960 -0.003 0.000 0.242 105 G HA3 0.345 4.304 3.960 -0.003 0.000 0.242 105 G C 0.184 175.074 174.900 -0.016 0.000 1.225 105 G CA 0.009 45.105 45.100 -0.008 0.000 0.849 105 G HN 0.251 nan 8.290 nan 0.000 0.581 106 A N 0.466 123.277 122.820 -0.015 0.000 2.546 106 A HA 0.450 4.768 4.320 -0.003 0.000 0.243 106 A C 1.795 179.365 177.584 -0.022 0.000 1.063 106 A CA 0.736 52.760 52.037 -0.023 0.000 0.757 106 A CB 0.092 19.082 19.000 -0.017 0.000 0.991 106 A HN 1.378 nan 8.150 nan 0.000 0.503 107 G N 1.454 110.236 108.800 -0.029 0.000 2.511 107 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.216 107 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.216 107 G C 1.909 176.795 174.900 -0.025 0.000 1.218 107 G CA 1.406 46.490 45.100 -0.027 0.000 0.788 107 G HN 0.874 nan 8.290 nan 0.000 0.560 108 S N -0.081 115.605 115.700 -0.023 0.000 2.370 108 S HA -0.211 4.257 4.470 -0.003 0.000 0.226 108 S C 2.396 176.985 174.600 -0.020 0.000 1.033 108 S CA 2.090 60.277 58.200 -0.021 0.000 1.011 108 S CB -0.388 62.801 63.200 -0.018 0.000 0.852 108 S HN 0.590 nan 8.310 nan 0.000 0.457 109 Q N 0.183 119.974 119.800 -0.015 0.000 2.050 109 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 109 Q C 2.284 178.276 176.000 -0.013 0.000 0.980 109 Q CA 1.745 57.543 55.803 -0.009 0.000 0.840 109 Q CB -0.238 28.500 28.738 0.000 0.000 0.898 109 Q HN 0.390 nan 8.270 nan 0.000 0.424 110 R N 0.399 120.890 120.500 -0.015 0.000 2.096 110 R HA -0.045 4.293 4.340 -0.003 0.000 0.235 110 R C 1.922 178.200 176.300 -0.037 0.000 1.127 110 R CA 1.731 57.819 56.100 -0.020 0.000 0.968 110 R CB -0.924 29.365 30.300 -0.017 0.000 0.861 110 R HN 0.378 nan 8.270 nan 0.000 0.440 111 A N -0.686 122.110 122.820 -0.040 0.000 1.933 111 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 111 A C 2.289 179.833 177.584 -0.067 0.000 1.175 111 A CA 1.827 53.830 52.037 -0.056 0.000 0.628 111 A CB -0.933 18.038 19.000 -0.048 0.000 0.814 111 A HN 0.474 nan 8.150 nan 0.000 0.444 112 S N -0.516 115.154 115.700 -0.050 0.000 2.368 112 S HA -0.184 4.284 4.470 -0.003 0.000 0.224 112 S C 1.868 176.427 174.600 -0.068 0.000 1.029 112 S CA 1.593 59.764 58.200 -0.048 0.000 0.988 112 S CB -0.361 62.825 63.200 -0.024 0.000 0.838 112 S HN 0.649 nan 8.310 nan 0.000 0.462 113 E N -0.140 120.025 120.200 -0.057 0.000 2.118 113 E HA -0.161 4.187 4.350 -0.003 0.000 0.195 113 E C 2.295 178.824 176.600 -0.118 0.000 0.992 113 E CA 1.518 57.877 56.400 -0.068 0.000 0.804 113 E CB -0.263 29.425 29.700 -0.020 0.000 0.741 113 E HN 0.581 nan 8.360 nan 0.000 0.458 114 C N 0.088 119.318 119.300 -0.116 0.000 2.446 114 C HA -0.048 4.411 4.460 -0.003 0.000 0.277 114 C C 2.602 177.449 174.990 -0.237 0.000 1.275 114 C CA 0.475 59.400 59.018 -0.155 0.000 1.727 114 C CB -0.757 26.902 27.740 -0.134 0.000 2.010 114 C HN 0.364 nan 8.230 nan 0.000 0.486 115 R N 0.969 121.326 120.500 -0.238 0.000 2.083 115 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 115 R C 2.141 178.196 176.300 -0.409 0.000 1.137 115 R CA 1.893 57.781 56.100 -0.354 0.000 0.951 115 R CB -0.398 29.766 30.300 -0.227 0.000 0.851 115 R HN 0.500 nan 8.270 nan 0.000 0.434 116 M N -0.581 118.872 119.600 -0.245 0.000 2.086 116 M HA -0.105 4.373 4.480 -0.003 0.000 0.261 116 M C 2.379 178.267 176.300 -0.687 0.000 1.067 116 M CA 1.846 56.950 55.300 -0.328 0.000 1.116 116 M CB -0.398 31.998 32.600 -0.340 0.000 1.348 116 M HN 0.329 nan 8.290 nan 0.000 0.407 117 A N 0.619 123.135 122.820 -0.507 0.000 1.908 117 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 117 A C 2.393 179.879 177.584 -0.165 0.000 1.181 117 A CA 2.135 53.976 52.037 -0.327 0.000 0.627 117 A CB -0.970 17.952 19.000 -0.130 0.000 0.818 117 A HN 0.524 nan 8.150 nan 0.000 0.445 118 A N -1.252 121.423 122.820 -0.243 0.000 1.930 118 A HA 0.063 4.382 4.320 -0.003 0.000 0.217 118 A C 1.902 179.520 177.584 0.057 0.000 1.175 118 A CA 1.478 53.403 52.037 -0.187 0.000 0.627 118 A CB -0.685 18.030 19.000 -0.476 0.000 0.815 118 A HN 0.424 nan 8.150 nan 0.000 0.443 119 F N -0.921 119.030 119.950 0.001 0.000 2.102 119 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 119 F C 2.271 178.177 175.800 0.176 0.000 1.105 119 F CA 0.911 58.949 58.000 0.064 0.000 1.239 119 F CB -1.187 37.808 39.000 -0.009 0.000 0.991 119 F HN 0.299 nan 8.300 nan 0.000 0.474 120 Y N -0.100 120.351 120.300 0.251 0.000 2.207 120 Y HA -0.125 4.423 4.550 -0.004 0.000 0.287 120 Y C 2.478 178.461 175.900 0.138 0.000 1.156 120 Y CA 0.459 58.649 58.100 0.150 0.000 1.182 120 Y CB -1.683 36.838 38.460 0.102 0.000 0.979 120 Y HN 0.036 nan 8.280 nan 0.000 0.521 121 A N -0.862 122.160 122.820 0.337 0.000 2.206 121 A HA 0.381 4.699 4.320 -0.003 0.000 0.211 121 A C 2.043 179.720 177.584 0.155 0.000 1.158 121 A CA 1.041 53.240 52.037 0.269 0.000 0.761 121 A CB -0.873 18.351 19.000 0.373 0.000 0.801 121 A HN 0.631 nan 8.150 nan 0.000 0.473 122 G N -2.231 106.678 108.800 0.181 0.000 2.148 122 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.203 122 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.203 122 G C -0.062 174.817 174.900 -0.035 0.000 0.993 122 G CA -0.179 44.947 45.100 0.043 0.000 0.661 122 G HN 0.281 nan 8.290 nan 0.000 0.518 123 F N 2.521 122.519 119.950 0.080 0.000 2.429 123 F HA 0.475 5.000 4.527 -0.003 0.000 0.348 123 F C -0.643 175.231 175.800 0.122 0.000 1.109 123 F CA -1.601 56.424 58.000 0.041 0.000 1.232 123 F CB 0.885 39.853 39.000 -0.053 0.000 1.157 123 F HN -0.067 nan 8.300 nan 0.000 0.564 124 P HA 0.066 nan 4.420 nan 0.000 0.276 124 P C -0.024 177.454 177.300 0.296 0.000 1.261 124 P CA -0.380 62.864 63.100 0.240 0.000 0.800 124 P CB 0.698 32.477 31.700 0.131 0.000 1.066 125 E N -0.534 119.878 120.200 0.352 0.000 2.338 125 E HA -0.128 4.221 4.350 -0.003 0.000 0.197 125 E C 1.045 177.734 176.600 0.149 0.000 1.007 125 E CA 1.441 58.067 56.400 0.376 0.000 0.849 125 E CB -0.927 28.963 29.700 0.318 0.000 0.774 125 E HN 0.480 nan 8.360 nan 0.000 0.506 126 T N -0.998 113.618 114.554 0.104 0.000 3.055 126 T HA 0.058 4.406 4.350 -0.003 0.000 0.265 126 T C 0.953 175.660 174.700 0.012 0.000 1.111 126 T CA 0.085 62.214 62.100 0.049 0.000 1.118 126 T CB -0.134 68.760 68.868 0.043 0.000 0.909 126 T HN -0.018 nan 8.240 nan 0.000 0.501 127 V N 4.788 124.709 119.914 0.012 0.000 2.408 127 V HA 0.341 4.459 4.120 -0.003 0.000 0.267 127 V C -2.082 173.931 176.094 -0.135 0.000 1.047 127 V CA -1.940 60.330 62.300 -0.049 0.000 0.937 127 V CB 0.728 32.562 31.823 0.018 0.000 0.999 127 V HN 0.346 nan 8.190 nan 0.000 0.472 128 P HA 0.535 nan 4.420 nan 0.000 0.281 128 P C -0.850 176.328 177.300 -0.204 0.000 1.264 128 P CA -0.364 62.644 63.100 -0.153 0.000 0.824 128 P CB 1.601 33.237 31.700 -0.107 0.000 1.092 129 V N -1.077 118.724 119.914 -0.189 0.000 3.078 129 V HA 0.954 5.072 4.120 -0.003 0.000 0.311 129 V C -0.768 175.247 176.094 -0.130 0.000 1.138 129 V CA -1.069 61.115 62.300 -0.194 0.000 1.007 129 V CB 2.211 33.887 31.823 -0.245 0.000 1.045 129 V HN 0.852 nan 8.190 nan 0.000 0.432 130 R N 0.734 121.167 120.500 -0.111 0.000 2.733 130 R HA 0.860 5.198 4.340 -0.003 0.000 0.272 130 R C -0.826 175.433 176.300 -0.068 0.000 1.029 130 R CA -0.141 55.914 56.100 -0.074 0.000 0.888 130 R CB 1.598 31.870 30.300 -0.046 0.000 1.251 130 R HN 1.039 nan 8.270 nan 0.000 0.464 131 T N -1.506 113.019 114.554 -0.049 0.000 2.942 131 T HA 0.751 5.099 4.350 -0.003 0.000 0.289 131 T C -0.059 174.625 174.700 -0.026 0.000 1.044 131 T CA -0.456 61.620 62.100 -0.040 0.000 1.023 131 T CB 1.770 70.617 68.868 -0.036 0.000 1.123 131 T HN 0.938 nan 8.240 nan 0.000 0.512 132 V N -0.794 119.108 119.914 -0.019 0.000 3.007 132 V HA 0.813 4.931 4.120 -0.003 0.000 0.311 132 V C -1.346 174.751 176.094 0.004 0.000 1.120 132 V CA -1.000 61.296 62.300 -0.008 0.000 0.980 132 V CB 2.042 33.857 31.823 -0.013 0.000 1.033 132 V HN 1.031 nan 8.190 nan 0.000 0.429 133 N N 2.326 121.034 118.700 0.015 0.000 2.549 133 N HA 0.443 5.181 4.740 -0.003 0.000 0.281 133 N C -0.883 174.654 175.510 0.045 0.000 1.084 133 N CA -0.384 52.682 53.050 0.026 0.000 0.862 133 N CB 2.197 40.694 38.487 0.017 0.000 1.333 133 N HN 0.931 nan 8.380 nan 0.000 0.523 134 R N 3.389 123.926 120.500 0.063 0.000 2.881 134 R HA 0.131 4.469 4.340 -0.003 0.000 0.331 134 R C 0.059 176.415 176.300 0.093 0.000 1.207 134 R CA -0.183 55.968 56.100 0.084 0.000 1.265 134 R CB -0.107 30.261 30.300 0.112 0.000 1.351 134 R HN 0.660 nan 8.270 nan 0.000 0.613 135 Q N -1.104 118.744 119.800 0.079 0.000 1.932 135 Q HA -0.353 3.985 4.340 -0.003 0.000 0.407 135 Q C 1.229 177.290 176.000 0.102 0.000 0.787 135 Q CA 2.106 57.959 55.803 0.084 0.000 0.852 135 Q CB -1.471 27.325 28.738 0.097 0.000 3.472 135 Q HN 0.611 nan 8.270 nan 0.000 0.793 136 C N 0.928 120.311 119.300 0.139 0.000 2.409 136 C HA -0.075 4.383 4.460 -0.003 0.000 0.288 136 C C 2.584 177.695 174.990 0.201 0.000 1.395 136 C CA 1.129 60.275 59.018 0.213 0.000 1.792 136 C CB -1.494 26.409 27.740 0.272 0.000 1.847 136 C HN 0.714 nan 8.230 nan 0.000 0.534 137 S N 0.107 115.903 115.700 0.161 0.000 2.575 137 S HA 0.035 4.504 4.470 -0.003 0.000 0.215 137 S C 1.377 176.068 174.600 0.151 0.000 0.966 137 S CA 0.598 58.901 58.200 0.171 0.000 0.911 137 S CB -0.365 62.950 63.200 0.192 0.000 0.780 137 S HN 0.521 nan 8.310 nan 0.000 0.514 138 S N 2.015 117.783 115.700 0.114 0.000 2.370 138 S HA -0.037 4.431 4.470 -0.003 0.000 0.226 138 S C 2.071 176.707 174.600 0.059 0.000 1.033 138 S CA 1.494 59.739 58.200 0.075 0.000 1.011 138 S CB -1.054 62.176 63.200 0.050 0.000 0.852 138 S HN 0.777 nan 8.310 nan 0.000 0.457 139 G N 1.229 110.072 108.800 0.072 0.000 2.422 139 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.218 139 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.218 139 G C 1.375 176.315 174.900 0.066 0.000 1.146 139 G CA 0.795 45.930 45.100 0.058 0.000 0.769 139 G HN 0.433 nan 8.290 nan 0.000 0.547 140 L N 0.163 121.454 121.223 0.113 0.000 2.131 140 L HA 0.123 4.462 4.340 -0.003 0.000 0.206 140 L C 2.713 179.601 176.870 0.030 0.000 1.087 140 L CA 1.997 56.930 54.840 0.154 0.000 0.767 140 L CB -0.533 41.693 42.059 0.280 0.000 0.917 140 L HN 0.270 nan 8.230 nan 0.000 0.441 141 Q N 0.086 119.895 119.800 0.015 0.000 2.135 141 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 141 Q C 2.139 178.022 176.000 -0.195 0.000 0.981 141 Q CA 2.214 57.925 55.803 -0.153 0.000 0.856 141 Q CB -0.450 28.289 28.738 0.001 0.000 0.902 141 Q HN 0.601 nan 8.270 nan 0.000 0.425 142 A N -0.788 121.977 122.820 -0.091 0.000 1.933 142 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 142 A C 2.264 179.779 177.584 -0.115 0.000 1.175 142 A CA 1.557 53.542 52.037 -0.087 0.000 0.628 142 A CB -0.744 18.229 19.000 -0.045 0.000 0.814 142 A HN 0.275 nan 8.150 nan 0.000 0.444 143 V N -0.177 119.680 119.914 -0.095 0.000 2.343 143 V HA -0.239 3.879 4.120 -0.003 0.000 0.247 143 V C 3.046 178.985 176.094 -0.259 0.000 1.051 143 V CA 1.910 64.157 62.300 -0.089 0.000 1.036 143 V CB -1.183 30.676 31.823 0.059 0.000 0.654 143 V HN 0.608 nan 8.190 nan 0.000 0.451 144 A N -0.226 122.358 122.820 -0.393 0.000 1.933 144 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 144 A C 1.962 179.248 177.584 -0.497 0.000 1.175 144 A CA 1.974 53.627 52.037 -0.639 0.000 0.628 144 A CB -0.559 17.666 19.000 -1.292 0.000 0.814 144 A HN 0.539 nan 8.150 nan 0.000 0.444 145 D N -0.313 119.876 120.400 -0.352 0.000 2.117 145 D HA -0.084 4.555 4.640 -0.003 0.000 0.198 145 D C 2.072 178.253 176.300 -0.198 0.000 0.982 145 D CA 1.334 55.194 54.000 -0.233 0.000 0.828 145 D CB -0.377 40.340 40.800 -0.138 0.000 0.967 145 D HN 0.220 nan 8.370 nan 0.000 0.464 146 V N 1.394 121.213 119.914 -0.158 0.000 2.343 146 V HA -0.225 3.893 4.120 -0.003 0.000 0.247 146 V C 2.527 178.492 176.094 -0.214 0.000 1.051 146 V CA 1.773 64.031 62.300 -0.070 0.000 1.036 146 V CB -0.833 30.987 31.823 -0.004 0.000 0.654 146 V HN 0.176 nan 8.190 nan 0.000 0.451 147 A N 0.101 122.685 122.820 -0.392 0.000 1.902 147 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 147 A C 2.440 179.771 177.584 -0.422 0.000 1.181 147 A CA 2.196 53.908 52.037 -0.541 0.000 0.623 147 A CB -0.832 17.400 19.000 -1.280 0.000 0.818 147 A HN 0.576 nan 8.150 nan 0.000 0.443 148 A N -0.183 122.395 122.820 -0.404 0.000 1.902 148 A HA 0.142 4.460 4.320 -0.003 0.000 0.217 148 A C 2.513 179.824 177.584 -0.456 0.000 1.181 148 A CA 2.190 54.023 52.037 -0.340 0.000 0.623 148 A CB -1.025 17.802 19.000 -0.287 0.000 0.818 148 A HN 1.077 nan 8.150 nan 0.000 0.443 149 A N -0.175 122.340 122.820 -0.509 0.000 1.902 149 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 149 A C 2.122 179.274 177.584 -0.721 0.000 1.181 149 A CA 1.514 53.095 52.037 -0.762 0.000 0.623 149 A CB -0.581 18.019 19.000 -0.667 0.000 0.818 149 A HN 0.497 nan 8.150 nan 0.000 0.443 150 I N -0.608 119.649 120.570 -0.522 0.000 2.252 150 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 150 I C 2.401 178.381 176.117 -0.229 0.000 1.102 150 I CA 1.493 62.596 61.300 -0.328 0.000 1.385 150 I CB -0.247 37.661 38.000 -0.153 0.000 1.064 150 I HN 0.260 nan 8.210 nan 0.000 0.414 151 K N 0.865 121.129 120.400 -0.227 0.000 2.147 151 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 151 K C 1.983 178.480 176.600 -0.173 0.000 1.049 151 K CA 1.426 57.621 56.287 -0.154 0.000 0.936 151 K CB -0.199 32.227 32.500 -0.123 0.000 0.722 151 K HN 0.310 nan 8.250 nan 0.000 0.446 152 A N 0.233 122.872 122.820 -0.301 0.000 2.238 152 A HA 0.166 4.485 4.320 -0.003 0.000 0.208 152 A C 1.401 178.930 177.584 -0.091 0.000 1.177 152 A CA 0.828 52.687 52.037 -0.297 0.000 0.804 152 A CB -0.328 18.243 19.000 -0.716 0.000 0.823 152 A HN 0.411 nan 8.150 nan 0.000 0.482 153 G N -1.868 106.885 108.800 -0.079 0.000 2.148 153 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.254 153 G HA3 -0.289 3.670 3.960 -0.003 0.000 0.254 153 G C 0.519 175.517 174.900 0.163 0.000 0.981 153 G CA 0.467 45.590 45.100 0.038 0.000 0.670 153 G HN 0.308 nan 8.290 nan 0.000 0.528 154 F N -0.077 119.737 119.950 -0.227 0.000 2.171 154 F HA 0.252 4.777 4.527 -0.003 0.000 0.300 154 F C 1.491 177.231 175.800 -0.100 0.000 1.090 154 F CA 1.080 58.952 58.000 -0.214 0.000 1.293 154 F CB -0.583 38.203 39.000 -0.356 0.000 1.013 154 F HN 0.634 nan 8.300 nan 0.000 0.486 155 Y N -4.504 115.901 120.300 0.175 0.000 2.779 155 Y HA 0.399 4.947 4.550 -0.003 0.000 0.340 155 Y C -0.121 175.811 175.900 0.053 0.000 1.252 155 Y CA -1.869 56.283 58.100 0.086 0.000 1.072 155 Y CB -0.114 38.388 38.460 0.069 0.000 1.343 155 Y HN -0.302 nan 8.280 nan 0.000 0.450 156 D N 0.605 121.190 120.400 0.309 0.000 2.388 156 D HA 0.315 4.954 4.640 -0.003 0.000 0.208 156 D C -0.147 176.270 176.300 0.194 0.000 1.035 156 D CA 1.026 55.132 54.000 0.176 0.000 0.875 156 D CB 1.049 41.917 40.800 0.113 0.000 0.984 156 D HN 0.499 nan 8.370 nan 0.000 0.508 157 I N -0.039 120.684 120.570 0.255 0.000 2.607 157 I HA 0.577 4.745 4.170 -0.003 0.000 0.290 157 I C -0.024 176.152 176.117 0.097 0.000 1.129 157 I CA -0.797 60.594 61.300 0.152 0.000 1.042 157 I CB 2.655 40.703 38.000 0.080 0.000 1.242 157 I HN -0.156 nan 8.210 nan 0.000 0.421 158 G N 5.445 114.299 108.800 0.090 0.000 2.682 158 G HA2 0.778 4.736 3.960 -0.003 0.000 0.290 158 G HA3 0.778 4.736 3.960 -0.003 0.000 0.290 158 G C -1.686 173.209 174.900 -0.008 0.000 1.425 158 G CA -0.529 44.553 45.100 -0.029 0.000 0.807 158 G HN 0.419 nan 8.290 nan 0.000 0.482 159 I N 0.702 121.233 120.570 -0.065 0.000 2.436 159 I HA 0.527 4.696 4.170 -0.003 0.000 0.289 159 I C 0.463 176.545 176.117 -0.059 0.000 1.010 159 I CA -0.769 60.500 61.300 -0.051 0.000 1.098 159 I CB 2.248 40.193 38.000 -0.092 0.000 1.266 159 I HN 0.592 nan 8.210 nan 0.000 0.434 160 G N 4.620 113.399 108.800 -0.034 0.000 2.368 160 G HA2 0.773 4.731 3.960 -0.003 0.000 0.320 160 G HA3 0.773 4.731 3.960 -0.003 0.000 0.320 160 G C -0.781 174.105 174.900 -0.023 0.000 1.158 160 G CA -0.241 44.837 45.100 -0.037 0.000 0.912 160 G HN 0.753 nan 8.290 nan 0.000 0.456 161 A N 1.200 124.002 122.820 -0.030 0.000 2.524 161 A HA 1.048 5.366 4.320 -0.003 0.000 0.286 161 A C -0.101 177.478 177.584 -0.008 0.000 1.203 161 A CA -0.339 51.688 52.037 -0.016 0.000 0.736 161 A CB 1.848 20.828 19.000 -0.034 0.000 1.322 161 A HN 1.815 nan 8.150 nan 0.000 0.424 162 G N -1.158 107.644 108.800 0.002 0.000 2.733 162 G HA2 0.679 4.637 3.960 -0.003 0.000 0.297 162 G HA3 0.679 4.637 3.960 -0.003 0.000 0.297 162 G C -2.120 172.783 174.900 0.005 0.000 1.422 162 G CA -0.329 44.775 45.100 0.007 0.000 0.942 162 G HN 1.632 nan 8.290 nan 0.000 0.510 163 L N 0.241 121.464 121.223 -0.001 0.000 2.526 163 L HA 0.935 5.273 4.340 -0.003 0.000 0.263 163 L C -1.365 175.501 176.870 -0.007 0.000 0.943 163 L CA -0.736 54.103 54.840 -0.002 0.000 0.859 163 L CB 2.455 44.511 42.059 -0.005 0.000 1.313 163 L HN 0.598 nan 8.230 nan 0.000 0.406 164 E N 1.682 121.876 120.200 -0.010 0.000 2.304 164 E HA 0.598 4.947 4.350 -0.003 0.000 0.277 164 E C -1.775 174.815 176.600 -0.017 0.000 0.898 164 E CA -0.217 56.171 56.400 -0.021 0.000 0.764 164 E CB 2.122 31.795 29.700 -0.044 0.000 1.216 164 E HN 0.479 nan 8.360 nan 0.000 0.419 165 S N 4.949 120.641 115.700 -0.013 0.000 2.577 165 S HA 0.279 4.747 4.470 -0.003 0.000 0.294 165 S C 0.571 175.159 174.600 -0.020 0.000 1.161 165 S CA -0.415 57.776 58.200 -0.014 0.000 1.143 165 S CB 0.104 63.300 63.200 -0.006 0.000 0.991 165 S HN 0.711 nan 8.310 nan 0.000 0.475 166 M N 2.424 122.008 119.600 -0.028 0.000 2.557 166 M HA -0.021 4.458 4.480 -0.003 0.000 0.259 166 M C 1.832 178.121 176.300 -0.018 0.000 1.086 166 M CA 0.803 56.087 55.300 -0.026 0.000 1.096 166 M CB -0.447 32.131 32.600 -0.036 0.000 1.424 166 M HN 0.540 nan 8.290 nan 0.000 0.488 167 T N 0.921 115.462 114.554 -0.022 0.000 2.737 167 T HA -0.061 4.288 4.350 -0.003 0.000 0.265 167 T C 1.972 176.657 174.700 -0.025 0.000 1.038 167 T CA 1.651 63.736 62.100 -0.025 0.000 1.144 167 T CB -0.150 68.695 68.868 -0.038 0.000 0.866 167 T HN 0.514 nan 8.240 nan 0.000 0.434 168 A N 1.588 124.392 122.820 -0.025 0.000 1.968 168 A HA 0.085 4.403 4.320 -0.003 0.000 0.217 168 A C 0.876 178.457 177.584 -0.005 0.000 1.169 168 A CA 0.665 52.690 52.037 -0.019 0.000 0.638 168 A CB -0.247 18.746 19.000 -0.012 0.000 0.812 168 A HN 0.582 nan 8.150 nan 0.000 0.446 169 N N 0.549 119.247 118.700 -0.003 0.000 2.623 169 N HA 0.410 5.148 4.740 -0.003 0.000 0.256 169 N C -3.131 172.382 175.510 0.005 0.000 1.045 169 N CA -1.271 51.779 53.050 0.002 0.000 0.863 169 N CB 1.518 40.005 38.487 -0.000 0.000 1.182 169 N HN 0.084 nan 8.380 nan 0.000 0.523 170 P HA 0.010 nan 4.420 nan 0.000 0.269 170 P C -0.371 176.948 177.300 0.032 0.000 1.215 170 P CA -0.418 62.695 63.100 0.023 0.000 0.780 170 P CB 0.606 32.322 31.700 0.027 0.000 0.898 171 M N 2.564 122.191 119.600 0.045 0.000 2.217 171 M HA 0.437 4.915 4.480 -0.003 0.000 0.352 171 M C -0.648 175.705 176.300 0.089 0.000 1.376 171 M CA 0.673 56.014 55.300 0.068 0.000 1.107 171 M CB -0.603 32.044 32.600 0.079 0.000 1.723 171 M HN 0.476 nan 8.290 nan 0.000 0.461 172 A N 5.448 128.331 122.820 0.106 0.000 2.594 172 A HA 0.470 4.789 4.320 -0.003 0.000 0.296 172 A C -2.196 175.495 177.584 0.178 0.000 1.061 172 A CA -0.733 51.384 52.037 0.132 0.000 0.689 172 A CB 0.801 19.848 19.000 0.079 0.000 1.280 172 A HN 0.913 nan 8.150 nan 0.000 0.406 173 W N 2.177 123.488 121.300 0.017 0.000 2.429 173 W HA 0.561 5.219 4.660 -0.004 0.000 0.314 173 W C -0.645 175.882 176.519 0.014 0.000 1.062 173 W CA -0.175 57.179 57.345 0.016 0.000 1.211 173 W CB 1.722 31.192 29.460 0.016 0.000 1.305 173 W HN 0.890 nan 8.180 nan 0.000 0.476 174 E N 4.211 124.254 120.200 -0.262 0.000 2.115 174 E HA 0.501 4.849 4.350 -0.003 0.000 0.282 174 E C 0.355 176.915 176.600 -0.068 0.000 0.987 174 E CA 0.574 56.896 56.400 -0.129 0.000 0.797 174 E CB 0.584 30.179 29.700 -0.175 0.000 1.086 174 E HN 0.725 nan 8.360 nan 0.000 0.397 175 G N 3.118 111.971 108.800 0.088 0.000 2.698 175 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.225 175 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.225 175 G C -0.164 174.887 174.900 0.252 0.000 1.345 175 G CA -0.418 44.756 45.100 0.123 0.000 0.871 175 G HN 1.173 nan 8.290 nan 0.000 0.540 176 S N -1.557 114.258 115.700 0.191 0.000 2.645 176 S HA 0.692 5.160 4.470 -0.003 0.000 0.266 176 S C 0.288 175.040 174.600 0.253 0.000 1.258 176 S CA -0.097 58.210 58.200 0.178 0.000 0.990 176 S CB 1.837 65.097 63.200 0.100 0.000 0.967 176 S HN 1.619 nan 8.310 nan 0.000 0.556 177 V N 2.773 122.767 119.914 0.134 0.000 2.465 177 V HA 0.242 4.360 4.120 -0.003 0.000 0.279 177 V C 0.692 176.836 176.094 0.083 0.000 1.045 177 V CA -0.885 61.472 62.300 0.095 0.000 0.938 177 V CB 0.863 32.623 31.823 -0.105 0.000 0.986 177 V HN 0.961 nan 8.190 nan 0.000 0.467 178 N N 7.878 126.647 118.700 0.114 0.000 2.374 178 N HA 0.001 4.739 4.740 -0.003 0.000 0.269 178 N C -1.146 174.387 175.510 0.037 0.000 1.310 178 N CA -1.153 51.942 53.050 0.076 0.000 0.877 178 N CB 1.260 39.799 38.487 0.086 0.000 1.096 178 N HN 0.381 nan 8.380 nan 0.000 0.484 179 P HA -0.157 nan 4.420 nan 0.000 0.223 179 P C 0.873 178.178 177.300 0.009 0.000 1.144 179 P CA 1.014 64.121 63.100 0.012 0.000 0.783 179 P CB 0.350 32.058 31.700 0.014 0.000 0.771 180 K N 0.499 120.909 120.400 0.017 0.000 2.281 180 K HA -0.103 4.216 4.320 -0.003 0.000 0.203 180 K C 1.916 178.520 176.600 0.007 0.000 1.046 180 K CA 1.197 57.493 56.287 0.014 0.000 0.938 180 K CB -0.455 32.058 32.500 0.022 0.000 0.737 180 K HN 0.082 nan 8.250 nan 0.000 0.458 181 V N -1.520 118.396 119.914 0.003 0.000 2.594 181 V HA -0.213 3.905 4.120 -0.003 0.000 0.253 181 V C 1.464 177.548 176.094 -0.017 0.000 1.069 181 V CA 1.510 63.804 62.300 -0.010 0.000 1.082 181 V CB -0.486 31.318 31.823 -0.031 0.000 0.680 181 V HN 0.181 nan 8.190 nan 0.000 0.469 182 K N 1.217 121.608 120.400 -0.015 0.000 2.504 182 K HA -0.022 4.297 4.320 -0.003 0.000 0.195 182 K C 1.989 178.582 176.600 -0.012 0.000 1.036 182 K CA 1.402 57.679 56.287 -0.016 0.000 0.984 182 K CB -0.236 32.255 32.500 -0.015 0.000 0.788 182 K HN 0.810 nan 8.250 nan 0.000 0.488 183 T N -2.251 112.299 114.554 -0.007 0.000 3.040 183 T HA 0.187 4.535 4.350 -0.003 0.000 0.250 183 T C 0.467 175.164 174.700 -0.004 0.000 1.058 183 T CA -0.321 61.776 62.100 -0.004 0.000 0.988 183 T CB 0.141 69.009 68.868 0.000 0.000 0.993 183 T HN -0.006 nan 8.240 nan 0.000 0.519 184 M N 1.084 120.680 119.600 -0.006 0.000 2.164 184 M HA 0.673 5.151 4.480 -0.003 0.000 0.260 184 M C 0.796 177.090 176.300 -0.010 0.000 0.974 184 M CA -0.589 54.708 55.300 -0.005 0.000 1.020 184 M CB 1.424 34.024 32.600 0.001 0.000 1.903 184 M HN 0.053 nan 8.290 nan 0.000 0.469 185 A N 3.177 125.989 122.820 -0.013 0.000 1.940 185 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 185 A C 1.591 179.163 177.584 -0.019 0.000 1.176 185 A CA 1.976 54.001 52.037 -0.020 0.000 0.631 185 A CB -0.450 18.537 19.000 -0.021 0.000 0.814 185 A HN 0.939 nan 8.150 nan 0.000 0.446 186 Q N -0.795 118.998 119.800 -0.012 0.000 2.124 186 Q HA -0.061 4.277 4.340 -0.003 0.000 0.202 186 Q C 2.434 178.431 176.000 -0.005 0.000 0.977 186 Q CA 1.358 57.156 55.803 -0.007 0.000 0.850 186 Q CB -0.388 28.351 28.738 0.000 0.000 0.901 186 Q HN 0.704 nan 8.270 nan 0.000 0.429 187 A N 0.808 123.626 122.820 -0.002 0.000 1.877 187 A HA -0.291 4.027 4.320 -0.003 0.000 0.216 187 A C 2.003 179.576 177.584 -0.018 0.000 1.186 187 A CA 1.731 53.769 52.037 0.002 0.000 0.620 187 A CB -0.641 18.364 19.000 0.008 0.000 0.822 187 A HN 0.379 nan 8.150 nan 0.000 0.443 188 Q N -0.469 119.313 119.800 -0.030 0.000 2.124 188 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 188 Q C 1.202 177.165 176.000 -0.061 0.000 0.977 188 Q CA 1.852 57.623 55.803 -0.054 0.000 0.850 188 Q CB -0.165 28.543 28.738 -0.050 0.000 0.901 188 Q HN 0.576 nan 8.270 nan 0.000 0.429 189 D N -0.505 119.868 120.400 -0.045 0.000 2.218 189 D HA -0.140 4.498 4.640 -0.003 0.000 0.204 189 D C 1.630 177.904 176.300 -0.043 0.000 0.976 189 D CA 0.801 54.773 54.000 -0.047 0.000 0.853 189 D CB -0.333 40.445 40.800 -0.036 0.000 0.939 189 D HN 0.364 nan 8.370 nan 0.000 0.481 190 C N 0.093 119.375 119.300 -0.030 0.000 2.409 190 C HA -0.062 4.396 4.460 -0.003 0.000 0.284 190 C C 2.399 177.365 174.990 -0.040 0.000 1.354 190 C CA 0.325 59.337 59.018 -0.011 0.000 1.787 190 C CB -0.995 26.757 27.740 0.019 0.000 1.900 190 C HN 0.367 nan 8.230 nan 0.000 0.520 191 L N -0.238 120.926 121.223 -0.098 0.000 2.607 191 L HA 0.207 4.545 4.340 -0.003 0.000 0.228 191 L C 0.551 177.340 176.870 -0.136 0.000 1.123 191 L CA -0.063 54.672 54.840 -0.175 0.000 0.890 191 L CB -0.337 41.548 42.059 -0.291 0.000 1.103 191 L HN 0.267 nan 8.230 nan 0.000 0.468 192 L N 1.693 122.857 121.223 -0.099 0.000 2.490 192 L HA 0.092 4.430 4.340 -0.003 0.000 0.274 192 L C -1.761 175.047 176.870 -0.103 0.000 1.201 192 L CA -1.592 53.188 54.840 -0.100 0.000 0.869 192 L CB -0.089 41.911 42.059 -0.099 0.000 1.123 192 L HN -0.148 nan 8.230 nan 0.000 0.484 193 P HA -0.006 nan 4.420 nan 0.000 0.266 193 P C 0.691 177.841 177.300 -0.249 0.000 1.195 193 P CA -0.120 62.890 63.100 -0.150 0.000 0.768 193 P CB 0.488 32.091 31.700 -0.160 0.000 0.838 194 M N 1.935 121.435 119.600 -0.167 0.000 2.149 194 M HA -0.099 4.379 4.480 -0.003 0.000 0.261 194 M C 2.111 178.096 176.300 -0.525 0.000 1.064 194 M CA 2.088 57.315 55.300 -0.123 0.000 1.102 194 M CB -1.833 30.899 32.600 0.220 0.000 1.369 194 M HN 0.573 nan 8.290 nan 0.000 0.408 195 G N 0.494 108.745 108.800 -0.914 0.000 2.432 195 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.219 195 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.219 195 G C 1.521 175.803 174.900 -1.030 0.000 1.135 195 G CA 0.287 44.447 45.100 -1.566 0.000 0.767 195 G HN 0.302 nan 8.290 nan 0.000 0.550 196 I N 2.183 122.303 120.570 -0.750 0.000 2.252 196 I HA -0.132 4.036 4.170 -0.003 0.000 0.245 196 I C 3.175 179.104 176.117 -0.314 0.000 1.102 196 I CA 1.934 63.017 61.300 -0.363 0.000 1.385 196 I CB -1.467 36.400 38.000 -0.222 0.000 1.064 196 I HN 0.357 nan 8.210 nan 0.000 0.414 197 T N -2.240 112.111 114.554 -0.340 0.000 2.881 197 T HA -0.153 4.195 4.350 -0.003 0.000 0.270 197 T C 2.122 176.640 174.700 -0.304 0.000 1.068 197 T CA 1.674 63.623 62.100 -0.252 0.000 1.131 197 T CB -0.450 68.316 68.868 -0.170 0.000 0.871 197 T HN 0.224 nan 8.240 nan 0.000 0.479 198 S N 0.943 116.314 115.700 -0.549 0.000 2.355 198 S HA -0.141 4.327 4.470 -0.003 0.000 0.222 198 S C 2.163 176.614 174.600 -0.249 0.000 1.031 198 S CA 1.131 59.006 58.200 -0.542 0.000 0.993 198 S CB -0.498 62.041 63.200 -1.103 0.000 0.859 198 S HN 0.550 nan 8.310 nan 0.000 0.453 199 E N 1.564 121.632 120.200 -0.220 0.000 2.110 199 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 199 E C 1.962 178.496 176.600 -0.109 0.000 0.988 199 E CA 0.931 57.267 56.400 -0.106 0.000 0.804 199 E CB -0.663 28.997 29.700 -0.067 0.000 0.745 199 E HN 0.525 nan 8.360 nan 0.000 0.458 200 N N 0.615 119.231 118.700 -0.140 0.000 2.120 200 N HA -0.120 4.619 4.740 -0.003 0.000 0.188 200 N C 2.045 177.457 175.510 -0.164 0.000 1.024 200 N CA 0.820 53.783 53.050 -0.145 0.000 0.852 200 N CB -0.496 37.906 38.487 -0.142 0.000 1.003 200 N HN 0.009 nan 8.380 nan 0.000 0.424 201 V N 1.376 121.222 119.914 -0.113 0.000 2.358 201 V HA -0.160 3.959 4.120 -0.003 0.000 0.246 201 V C 2.364 178.451 176.094 -0.011 0.000 1.047 201 V CA 1.744 64.022 62.300 -0.038 0.000 1.035 201 V CB -0.937 30.912 31.823 0.042 0.000 0.658 201 V HN 0.304 nan 8.190 nan 0.000 0.452 202 A N -1.176 121.637 122.820 -0.012 0.000 1.902 202 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 202 A C 2.213 179.786 177.584 -0.019 0.000 1.181 202 A CA 1.543 53.594 52.037 0.023 0.000 0.623 202 A CB -0.417 18.600 19.000 0.028 0.000 0.818 202 A HN 0.502 nan 8.150 nan 0.000 0.443 203 Q N -0.358 119.397 119.800 -0.075 0.000 2.016 203 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 203 Q C 2.165 178.062 176.000 -0.172 0.000 0.978 203 Q CA 1.836 57.580 55.803 -0.099 0.000 0.833 203 Q CB -0.402 28.275 28.738 -0.102 0.000 0.895 203 Q HN 0.780 nan 8.270 nan 0.000 0.427 204 K N -0.395 119.813 120.400 -0.319 0.000 2.103 204 K HA -0.125 4.193 4.320 -0.003 0.000 0.207 204 K C 1.022 177.260 176.600 -0.604 0.000 1.048 204 K CA 1.147 57.091 56.287 -0.572 0.000 0.930 204 K CB 0.040 31.972 32.500 -0.947 0.000 0.716 204 K HN 0.062 nan 8.250 nan 0.000 0.444 205 F N 0.477 120.345 119.950 -0.137 0.000 2.653 205 F HA 0.274 4.798 4.527 -0.004 0.000 0.304 205 F C 0.277 176.070 175.800 -0.012 0.000 1.092 205 F CA -0.316 57.623 58.000 -0.102 0.000 1.279 205 F CB 0.533 39.372 39.000 -0.268 0.000 1.044 205 F HN -0.186 nan 8.300 nan 0.000 0.564 206 S N 1.540 117.290 115.700 0.084 0.000 3.706 206 S HA -0.148 4.320 4.470 -0.003 0.000 0.363 206 S C -0.013 174.646 174.600 0.098 0.000 0.999 206 S CA -0.028 58.214 58.200 0.070 0.000 1.143 206 S CB -1.638 61.599 63.200 0.061 0.000 0.902 206 S HN 0.142 nan 8.310 nan 0.000 0.476 207 I N 2.893 123.530 120.570 0.111 0.000 2.337 207 I HA 0.188 4.357 4.170 -0.003 0.000 0.291 207 I C 1.487 177.654 176.117 0.083 0.000 1.046 207 I CA -0.104 61.264 61.300 0.114 0.000 1.324 207 I CB -0.034 38.052 38.000 0.144 0.000 1.409 207 I HN 0.462 nan 8.210 nan 0.000 0.494 208 T N 3.046 117.644 114.554 0.073 0.000 2.860 208 T HA 0.169 4.517 4.350 -0.003 0.000 0.299 208 T C 1.261 176.001 174.700 0.065 0.000 1.045 208 T CA -0.476 61.660 62.100 0.059 0.000 1.071 208 T CB 1.510 70.407 68.868 0.049 0.000 0.985 208 T HN 0.605 nan 8.240 nan 0.000 0.537 209 R N 0.908 121.442 120.500 0.056 0.000 2.091 209 R HA -0.164 4.174 4.340 -0.003 0.000 0.238 209 R C 2.479 178.816 176.300 0.062 0.000 1.136 209 R CA 2.297 58.433 56.100 0.060 0.000 0.959 209 R CB -1.043 29.285 30.300 0.048 0.000 0.856 209 R HN 0.907 nan 8.270 nan 0.000 0.437 210 Q N 0.044 119.876 119.800 0.053 0.000 2.084 210 Q HA -0.173 4.165 4.340 -0.003 0.000 0.202 210 Q C 1.796 177.833 176.000 0.063 0.000 0.978 210 Q CA 1.953 57.787 55.803 0.052 0.000 0.844 210 Q CB -0.029 28.735 28.738 0.042 0.000 0.898 210 Q HN 0.557 nan 8.270 nan 0.000 0.426 211 E N -0.094 120.147 120.200 0.067 0.000 2.077 211 E HA -0.238 4.111 4.350 -0.003 0.000 0.193 211 E C 2.139 178.800 176.600 0.102 0.000 0.989 211 E CA 1.385 57.831 56.400 0.077 0.000 0.800 211 E CB 0.040 29.786 29.700 0.077 0.000 0.746 211 E HN 0.484 nan 8.360 nan 0.000 0.452 212 Q N 0.373 120.239 119.800 0.109 0.000 2.046 212 Q HA -0.162 4.177 4.340 -0.003 0.000 0.200 212 Q C 1.771 177.844 176.000 0.121 0.000 0.975 212 Q CA 1.255 57.137 55.803 0.133 0.000 0.836 212 Q CB 0.053 28.871 28.738 0.133 0.000 0.896 212 Q HN 0.197 nan 8.270 nan 0.000 0.428 213 D N 0.632 121.090 120.400 0.097 0.000 2.117 213 D HA -0.154 4.484 4.640 -0.003 0.000 0.197 213 D C 1.834 178.187 176.300 0.088 0.000 0.987 213 D CA 1.110 55.162 54.000 0.087 0.000 0.829 213 D CB -0.103 40.737 40.800 0.067 0.000 0.961 213 D HN 0.267 nan 8.370 nan 0.000 0.460 214 Q N 0.097 119.949 119.800 0.085 0.000 2.124 214 Q HA -0.057 4.281 4.340 -0.003 0.000 0.202 214 Q C 2.166 178.229 176.000 0.104 0.000 0.977 214 Q CA 1.302 57.155 55.803 0.083 0.000 0.850 214 Q CB -0.081 28.700 28.738 0.072 0.000 0.901 214 Q HN 0.234 nan 8.270 nan 0.000 0.429 215 A N 1.013 123.911 122.820 0.130 0.000 1.902 215 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 215 A C 2.278 179.930 177.584 0.113 0.000 1.181 215 A CA 1.535 53.673 52.037 0.167 0.000 0.623 215 A CB -0.721 18.436 19.000 0.261 0.000 0.818 215 A HN 0.399 nan 8.150 nan 0.000 0.443 216 A N -0.566 122.318 122.820 0.107 0.000 1.902 216 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 216 A C 2.227 179.922 177.584 0.185 0.000 1.181 216 A CA 1.732 53.841 52.037 0.120 0.000 0.623 216 A CB -0.947 18.138 19.000 0.142 0.000 0.818 216 A HN 0.372 nan 8.150 nan 0.000 0.443 217 V N -0.020 119.979 119.914 0.142 0.000 2.287 217 V HA -0.215 3.903 4.120 -0.003 0.000 0.248 217 V C 2.820 178.991 176.094 0.129 0.000 1.053 217 V CA 2.078 64.456 62.300 0.130 0.000 1.027 217 V CB -1.419 30.453 31.823 0.081 0.000 0.646 217 V HN 0.622 nan 8.190 nan 0.000 0.447 218 G N -1.346 107.517 108.800 0.104 0.000 2.422 218 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.218 218 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.218 218 G C 1.932 176.875 174.900 0.071 0.000 1.146 218 G CA 1.281 46.434 45.100 0.089 0.000 0.769 218 G HN 0.499 nan 8.290 nan 0.000 0.547 219 S N -0.499 115.222 115.700 0.036 0.000 2.368 219 S HA -0.123 4.345 4.470 -0.003 0.000 0.224 219 S C 2.161 176.717 174.600 -0.073 0.000 1.029 219 S CA 1.219 59.385 58.200 -0.057 0.000 0.988 219 S CB -0.458 62.636 63.200 -0.178 0.000 0.838 219 S HN 0.562 nan 8.310 nan 0.000 0.462 220 H N 0.929 120.010 119.070 0.017 0.000 2.353 220 H HA 0.047 4.602 4.556 -0.002 0.000 0.300 220 H C 2.489 177.837 175.328 0.033 0.000 1.090 220 H CA 1.493 57.557 56.048 0.025 0.000 1.327 220 H CB -0.129 29.645 29.762 0.020 0.000 1.383 220 H HN 0.422 nan 8.280 nan 0.000 0.508 221 R N 0.848 121.433 120.500 0.143 0.000 2.075 221 R HA -0.074 4.264 4.340 -0.003 0.000 0.232 221 R C 2.411 178.748 176.300 0.061 0.000 1.126 221 R CA 1.027 57.180 56.100 0.089 0.000 0.963 221 R CB 0.016 30.358 30.300 0.070 0.000 0.858 221 R HN 0.263 nan 8.270 nan 0.000 0.435 222 K N -0.104 120.328 120.400 0.054 0.000 2.097 222 K HA -0.085 4.234 4.320 -0.003 0.000 0.205 222 K C 2.272 178.893 176.600 0.036 0.000 1.050 222 K CA 1.799 58.107 56.287 0.035 0.000 0.938 222 K CB -0.109 32.417 32.500 0.044 0.000 0.718 222 K HN 0.323 nan 8.250 nan 0.000 0.442 223 T N -0.786 113.811 114.554 0.072 0.000 2.812 223 T HA -0.018 4.330 4.350 -0.003 0.000 0.264 223 T C 2.169 176.953 174.700 0.140 0.000 1.042 223 T CA 0.922 63.117 62.100 0.159 0.000 1.140 223 T CB -0.257 68.697 68.868 0.143 0.000 0.870 223 T HN 0.129 nan 8.240 nan 0.000 0.445 224 A N 2.190 125.069 122.820 0.098 0.000 1.883 224 A HA 0.259 4.577 4.320 -0.003 0.000 0.217 224 A C 2.868 180.471 177.584 0.033 0.000 1.186 224 A CA 2.154 54.239 52.037 0.080 0.000 0.624 224 A CB -1.522 17.526 19.000 0.079 0.000 0.822 224 A HN 0.776 nan 8.150 nan 0.000 0.444 225 A N -0.162 122.663 122.820 0.009 0.000 1.883 225 A HA 0.111 4.429 4.320 -0.003 0.000 0.217 225 A C 2.540 180.071 177.584 -0.089 0.000 1.186 225 A CA 2.375 54.395 52.037 -0.027 0.000 0.624 225 A CB -1.135 17.852 19.000 -0.023 0.000 0.822 225 A HN 1.142 nan 8.150 nan 0.000 0.444 226 A N -1.125 121.594 122.820 -0.167 0.000 1.902 226 A HA -0.095 4.223 4.320 -0.003 0.000 0.217 226 A C 2.314 179.670 177.584 -0.381 0.000 1.181 226 A CA 2.366 54.161 52.037 -0.404 0.000 0.623 226 A CB -1.301 17.224 19.000 -0.791 0.000 0.818 226 A HN 0.448 nan 8.150 nan 0.000 0.443 227 T N 0.293 114.759 114.554 -0.147 0.000 2.674 227 T HA -0.037 4.311 4.350 -0.003 0.000 0.265 227 T C 2.243 176.946 174.700 0.004 0.000 1.039 227 T CA 1.730 63.862 62.100 0.053 0.000 1.150 227 T CB -0.493 68.479 68.868 0.174 0.000 0.864 227 T HN 0.604 nan 8.240 nan 0.000 0.427 228 A N 1.302 124.117 122.820 -0.007 0.000 1.933 228 A HA 0.208 4.526 4.320 -0.003 0.000 0.218 228 A C 2.477 180.046 177.584 -0.025 0.000 1.175 228 A CA 1.657 53.690 52.037 -0.007 0.000 0.628 228 A CB -0.862 18.138 19.000 -0.001 0.000 0.814 228 A HN 0.509 nan 8.150 nan 0.000 0.444 229 A N -1.813 120.974 122.820 -0.056 0.000 2.206 229 A HA 0.385 4.703 4.320 -0.003 0.000 0.211 229 A C 1.843 179.392 177.584 -0.059 0.000 1.158 229 A CA 1.273 53.274 52.037 -0.059 0.000 0.761 229 A CB -0.955 17.999 19.000 -0.078 0.000 0.801 229 A HN 1.902 nan 8.150 nan 0.000 0.473 230 G N -0.744 108.020 108.800 -0.060 0.000 2.136 230 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.242 230 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.242 230 G C 0.878 175.740 174.900 -0.063 0.000 0.989 230 G CA 0.515 45.593 45.100 -0.036 0.000 0.682 230 G HN 0.550 nan 8.290 nan 0.000 0.522 231 R N -1.069 119.332 120.500 -0.166 0.000 2.280 231 R HA 0.173 4.511 4.340 -0.003 0.000 0.207 231 R C 1.304 177.498 176.300 -0.176 0.000 1.043 231 R CA 0.872 56.844 56.100 -0.213 0.000 1.006 231 R CB -0.149 29.957 30.300 -0.325 0.000 0.885 231 R HN 0.421 nan 8.270 nan 0.000 0.467 232 F N 0.257 120.201 119.950 -0.010 0.000 2.695 232 F HA 0.211 4.736 4.527 -0.004 0.000 0.303 232 F C 1.644 177.417 175.800 -0.044 0.000 1.091 232 F CA -0.265 57.721 58.000 -0.024 0.000 1.300 232 F CB 0.150 39.142 39.000 -0.013 0.000 1.071 232 F HN -0.203 nan 8.300 nan 0.000 0.578 233 K N 0.289 120.756 120.400 0.112 0.000 2.097 233 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 233 K C 1.311 177.916 176.600 0.010 0.000 1.049 233 K CA 1.677 57.996 56.287 0.053 0.000 0.933 233 K CB -0.136 32.381 32.500 0.029 0.000 0.717 233 K HN 0.099 nan 8.250 nan 0.000 0.442 234 D N 0.701 121.086 120.400 -0.025 0.000 2.117 234 D HA -0.156 4.482 4.640 -0.003 0.000 0.198 234 D C 1.903 178.096 176.300 -0.178 0.000 0.982 234 D CA 1.206 55.154 54.000 -0.087 0.000 0.828 234 D CB -0.040 40.701 40.800 -0.098 0.000 0.967 234 D HN 0.454 nan 8.370 nan 0.000 0.464 235 E N 0.309 120.343 120.200 -0.277 0.000 2.216 235 E HA -0.060 4.288 4.350 -0.003 0.000 0.192 235 E C 0.701 177.347 176.600 0.078 0.000 0.988 235 E CA 0.269 56.571 56.400 -0.164 0.000 0.834 235 E CB 0.073 29.703 29.700 -0.117 0.000 0.772 235 E HN 0.209 nan 8.360 nan 0.000 0.479 236 I N 2.489 123.067 120.570 0.014 0.000 2.441 236 I HA 0.088 4.256 4.170 -0.003 0.000 0.287 236 I C -0.062 176.019 176.117 -0.061 0.000 1.049 236 I CA -0.647 60.646 61.300 -0.011 0.000 1.381 236 I CB 1.044 39.035 38.000 -0.014 0.000 1.409 236 I HN 0.097 nan 8.210 nan 0.000 0.523 237 I N 8.731 129.256 120.570 -0.075 0.000 2.312 237 I HA 0.324 4.492 4.170 -0.003 0.000 0.290 237 I C -2.164 173.915 176.117 -0.063 0.000 1.008 237 I CA -2.699 58.530 61.300 -0.119 0.000 1.226 237 I CB 0.587 38.504 38.000 -0.137 0.000 1.371 237 I HN 0.159 nan 8.210 nan 0.000 0.468 238 P HA 0.176 nan 4.420 nan 0.000 0.269 238 P C -0.499 176.787 177.300 -0.025 0.000 1.209 238 P CA -0.110 62.970 63.100 -0.034 0.000 0.776 238 P CB 0.709 32.390 31.700 -0.030 0.000 0.876 239 I N 2.686 123.248 120.570 -0.014 0.000 2.330 239 I HA 0.230 4.398 4.170 -0.003 0.000 0.289 239 I C 0.571 176.686 176.117 -0.003 0.000 1.001 239 I CA -0.677 60.621 61.300 -0.003 0.000 1.193 239 I CB 0.684 38.686 38.000 0.004 0.000 1.345 239 I HN 0.208 nan 8.210 nan 0.000 0.461 240 K N 4.534 124.933 120.400 -0.002 0.000 2.284 240 K HA 0.426 4.745 4.320 -0.003 0.000 0.287 240 K C 0.299 176.901 176.600 0.002 0.000 1.081 240 K CA -0.027 56.258 56.287 -0.003 0.000 0.910 240 K CB 1.372 33.867 32.500 -0.008 0.000 1.088 240 K HN 0.682 nan 8.250 nan 0.000 0.478 241 T N 1.609 116.165 114.554 0.003 0.000 2.589 241 T HA 0.438 4.787 4.350 -0.003 0.000 0.261 241 T C -1.769 172.934 174.700 0.005 0.000 0.936 241 T CA -0.673 61.432 62.100 0.010 0.000 1.202 241 T CB 0.862 69.738 68.868 0.014 0.000 1.576 241 T HN 0.649 nan 8.240 nan 0.000 0.464 242 K N 0.459 120.862 120.400 0.004 0.000 2.556 242 K HA 0.646 4.965 4.320 -0.003 0.000 0.274 242 K C -1.762 174.833 176.600 -0.008 0.000 0.966 242 K CA -1.000 55.287 56.287 -0.000 0.000 0.865 242 K CB 1.472 33.975 32.500 0.005 0.000 1.444 242 K HN 0.378 nan 8.250 nan 0.000 0.433 243 I N 2.373 122.938 120.570 -0.008 0.000 2.378 243 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 243 I C -0.504 175.606 176.117 -0.011 0.000 0.992 243 I CA -1.019 60.274 61.300 -0.012 0.000 1.154 243 I CB 1.558 39.553 38.000 -0.009 0.000 1.315 243 I HN 0.451 nan 8.210 nan 0.000 0.448 244 V N 4.720 124.624 119.914 -0.016 0.000 2.398 244 V HA 0.231 4.350 4.120 -0.003 0.000 0.286 244 V C 0.025 176.112 176.094 -0.012 0.000 1.026 244 V CA -0.793 61.499 62.300 -0.013 0.000 0.868 244 V CB 1.887 33.699 31.823 -0.017 0.000 0.982 244 V HN 0.645 nan 8.190 nan 0.000 0.443 245 D N 6.837 127.232 120.400 -0.008 0.000 2.358 245 D HA 0.190 4.828 4.640 -0.003 0.000 0.258 245 D C -1.491 174.804 176.300 -0.007 0.000 1.223 245 D CA -1.816 52.179 54.000 -0.007 0.000 0.886 245 D CB 1.880 42.677 40.800 -0.004 0.000 1.120 245 D HN 0.218 nan 8.370 nan 0.000 0.482 246 P HA -0.125 nan 4.420 nan 0.000 0.218 246 P C 1.114 178.411 177.300 -0.005 0.000 1.148 246 P CA 1.114 64.209 63.100 -0.008 0.000 0.822 246 P CB 0.338 32.033 31.700 -0.009 0.000 0.784 247 K N -0.596 119.802 120.400 -0.004 0.000 2.005 247 K HA -0.063 4.256 4.320 -0.003 0.000 0.206 247 K C 2.045 178.644 176.600 -0.002 0.000 1.044 247 K CA 1.997 58.282 56.287 -0.002 0.000 0.942 247 K CB -0.420 32.079 32.500 -0.002 0.000 0.727 247 K HN 0.155 nan 8.250 nan 0.000 0.439 248 T N -3.544 111.009 114.554 -0.002 0.000 3.009 248 T HA 0.158 4.506 4.350 -0.003 0.000 0.258 248 T C 1.441 176.141 174.700 -0.000 0.000 1.063 248 T CA 0.850 62.950 62.100 -0.001 0.000 1.139 248 T CB 0.241 69.109 68.868 -0.001 0.000 0.890 248 T HN 0.437 nan 8.240 nan 0.000 0.471 249 G N 1.503 110.302 108.800 -0.001 0.000 2.176 249 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.253 249 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.253 249 G C -0.394 174.506 174.900 0.000 0.000 0.979 249 G CA -0.024 45.076 45.100 -0.001 0.000 0.641 249 G HN 0.607 nan 8.290 nan 0.000 0.530 250 D N 1.576 121.976 120.400 -0.001 0.000 2.488 250 D HA 0.388 5.027 4.640 -0.003 0.000 0.238 250 D C 0.704 177.003 176.300 -0.001 0.000 1.138 250 D CA 0.716 54.715 54.000 -0.000 0.000 0.873 250 D CB 0.574 41.374 40.800 -0.001 0.000 1.183 250 D HN 0.571 nan 8.370 nan 0.000 0.458 251 E N 1.449 121.649 120.200 0.000 0.000 2.183 251 E HA 0.348 4.696 4.350 -0.003 0.000 0.271 251 E C -0.192 176.408 176.600 -0.001 0.000 0.919 251 E CA -0.816 55.584 56.400 0.000 0.000 0.781 251 E CB 2.364 32.066 29.700 0.003 0.000 1.140 251 E HN 0.180 nan 8.360 nan 0.000 0.402 252 K N 3.760 124.159 120.400 -0.002 0.000 2.397 252 K HA 0.382 4.700 4.320 -0.003 0.000 0.253 252 K C -2.661 173.938 176.600 -0.002 0.000 0.932 252 K CA -2.291 53.995 56.287 -0.002 0.000 0.795 252 K CB 1.656 34.154 32.500 -0.002 0.000 1.159 252 K HN 0.208 nan 8.250 nan 0.000 0.424 253 P HA 0.064 nan 4.420 nan 0.000 0.276 253 P C -0.778 176.521 177.300 -0.003 0.000 1.230 253 P CA -0.396 62.703 63.100 -0.002 0.000 0.776 253 P CB 1.134 32.832 31.700 -0.003 0.000 0.888 254 V N -0.134 119.778 119.914 -0.003 0.000 3.007 254 V HA 0.688 4.806 4.120 -0.003 0.000 0.311 254 V C -0.580 175.512 176.094 -0.003 0.000 1.120 254 V CA -0.691 61.607 62.300 -0.003 0.000 0.980 254 V CB 1.968 33.789 31.823 -0.003 0.000 1.033 254 V HN 0.408 nan 8.190 nan 0.000 0.429 255 T N 5.489 120.041 114.554 -0.004 0.000 2.772 255 T HA 0.631 4.979 4.350 -0.003 0.000 0.288 255 T C -0.330 174.367 174.700 -0.005 0.000 0.994 255 T CA -0.223 61.874 62.100 -0.005 0.000 0.951 255 T CB 0.829 69.693 68.868 -0.007 0.000 0.933 255 T HN 0.607 nan 8.240 nan 0.000 0.447 256 I N 3.810 124.377 120.570 -0.006 0.000 2.342 256 I HA 0.303 4.471 4.170 -0.003 0.000 0.291 256 I C 1.198 177.309 176.117 -0.009 0.000 1.010 256 I CA -0.282 61.014 61.300 -0.006 0.000 1.308 256 I CB 1.033 39.029 38.000 -0.008 0.000 1.400 256 I HN 0.805 nan 8.210 nan 0.000 0.488 257 S N 4.103 119.801 115.700 -0.005 0.000 2.744 257 S HA 0.238 4.706 4.470 -0.003 0.000 0.265 257 S C 0.097 174.700 174.600 0.005 0.000 1.065 257 S CA -0.258 57.940 58.200 -0.004 0.000 1.191 257 S CB 0.084 63.284 63.200 0.000 0.000 1.150 257 S HN 0.474 nan 8.310 nan 0.000 0.646 258 V N -0.804 119.114 119.914 0.006 0.000 2.962 258 V HA 0.625 4.743 4.120 -0.003 0.000 0.313 258 V C -1.567 174.524 176.094 -0.005 0.000 1.099 258 V CA -1.039 61.272 62.300 0.018 0.000 0.971 258 V CB 1.650 33.498 31.823 0.042 0.000 1.028 258 V HN 0.116 nan 8.190 nan 0.000 0.430 259 D N 3.349 123.736 120.400 -0.021 0.000 2.383 259 D HA 0.166 4.804 4.640 -0.003 0.000 0.252 259 D C 0.055 176.353 176.300 -0.003 0.000 1.166 259 D CA 0.455 54.429 54.000 -0.043 0.000 0.879 259 D CB 1.741 42.481 40.800 -0.101 0.000 1.164 259 D HN 0.956 nan 8.370 nan 0.000 0.462 260 D N 0.607 121.005 120.400 -0.004 0.000 2.369 260 D HA 0.029 4.667 4.640 -0.003 0.000 0.211 260 D C 1.588 177.903 176.300 0.025 0.000 1.077 260 D CA -0.359 53.649 54.000 0.013 0.000 0.842 260 D CB -0.058 40.747 40.800 0.007 0.000 0.947 260 D HN 0.433 nan 8.370 nan 0.000 0.509 261 G N 0.398 109.211 108.800 0.022 0.000 2.712 261 G HA2 0.114 4.073 3.960 -0.003 0.000 0.212 261 G HA3 0.114 4.073 3.960 -0.003 0.000 0.212 261 G C 0.725 175.687 174.900 0.103 0.000 1.142 261 G CA -0.307 44.820 45.100 0.045 0.000 0.789 261 G HN 0.286 nan 8.290 nan 0.000 0.535 262 I N 1.395 122.023 120.570 0.097 0.000 2.648 262 I HA 0.187 4.355 4.170 -0.003 0.000 0.284 262 I C 0.031 176.277 176.117 0.214 0.000 1.153 262 I CA -0.023 61.384 61.300 0.178 0.000 1.426 262 I CB 0.772 38.848 38.000 0.126 0.000 1.381 262 I HN -0.100 nan 8.210 nan 0.000 0.571 263 R N 7.047 127.759 120.500 0.353 0.000 2.443 263 R HA 0.267 4.605 4.340 -0.003 0.000 0.287 263 R C -2.159 174.142 176.300 0.002 0.000 1.425 263 R CA -1.841 54.284 56.100 0.042 0.000 1.300 263 R CB 0.878 31.077 30.300 -0.169 0.000 1.129 263 R HN 0.325 nan 8.270 nan 0.000 0.577 264 P HA -0.099 nan 4.420 nan 0.000 0.219 264 P C 1.198 178.510 177.300 0.020 0.000 1.146 264 P CA 1.107 64.245 63.100 0.065 0.000 0.808 264 P CB 0.367 32.099 31.700 0.052 0.000 0.779 265 G N -1.460 107.329 108.800 -0.018 0.000 2.985 265 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.209 265 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.209 265 G C 0.220 175.087 174.900 -0.054 0.000 1.165 265 G CA 0.014 45.099 45.100 -0.025 0.000 0.776 265 G HN 0.159 nan 8.290 nan 0.000 0.541 266 T N 1.809 116.292 114.554 -0.118 0.000 2.800 266 T HA 0.306 4.655 4.350 -0.003 0.000 0.283 266 T C 0.701 175.367 174.700 -0.057 0.000 0.999 266 T CA 0.668 62.674 62.100 -0.156 0.000 1.176 266 T CB 0.585 69.233 68.868 -0.366 0.000 0.973 266 T HN 0.406 nan 8.240 nan 0.000 0.519 267 S N 3.082 118.759 115.700 -0.038 0.000 2.638 267 S HA 0.528 4.996 4.470 -0.003 0.000 0.302 267 S C 1.227 175.829 174.600 0.003 0.000 1.096 267 S CA -1.196 56.999 58.200 -0.008 0.000 0.953 267 S CB 1.186 64.382 63.200 -0.007 0.000 1.107 267 S HN 0.510 nan 8.310 nan 0.000 0.503 268 L N 0.904 122.137 121.223 0.016 0.000 2.079 268 L HA -0.123 4.215 4.340 -0.003 0.000 0.210 268 L C 3.007 179.886 176.870 0.015 0.000 1.081 268 L CA 1.808 56.661 54.840 0.022 0.000 0.752 268 L CB -0.968 41.107 42.059 0.026 0.000 0.896 268 L HN 0.964 nan 8.230 nan 0.000 0.433 269 A N -0.173 122.653 122.820 0.009 0.000 1.902 269 A HA -0.230 4.088 4.320 -0.003 0.000 0.217 269 A C 1.928 179.513 177.584 0.002 0.000 1.181 269 A CA 1.920 53.961 52.037 0.006 0.000 0.623 269 A CB -0.502 18.500 19.000 0.003 0.000 0.818 269 A HN 0.372 nan 8.150 nan 0.000 0.443 270 D N 0.182 120.579 120.400 -0.005 0.000 2.104 270 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 270 D C 1.922 178.220 176.300 -0.003 0.000 0.994 270 D CA 1.309 55.303 54.000 -0.011 0.000 0.830 270 D CB -0.391 40.392 40.800 -0.028 0.000 0.959 270 D HN 0.461 nan 8.370 nan 0.000 0.452 271 L N 0.589 121.815 121.223 0.004 0.000 2.156 271 L HA -0.040 4.298 4.340 -0.003 0.000 0.208 271 L C 2.439 179.323 176.870 0.023 0.000 1.095 271 L CA 0.732 55.583 54.840 0.018 0.000 0.770 271 L CB -0.294 41.784 42.059 0.032 0.000 0.914 271 L HN -0.048 nan 8.230 nan 0.000 0.439 272 A N -0.034 122.798 122.820 0.020 0.000 2.121 272 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 272 A C 2.159 179.751 177.584 0.014 0.000 1.154 272 A CA 1.182 53.231 52.037 0.020 0.000 0.679 272 A CB -0.242 18.769 19.000 0.018 0.000 0.795 272 A HN 0.346 nan 8.150 nan 0.000 0.458 273 K N -0.545 119.861 120.400 0.009 0.000 2.400 273 K HA 0.236 4.554 4.320 -0.003 0.000 0.194 273 K C -0.120 176.482 176.600 0.004 0.000 1.033 273 K CA -0.119 56.171 56.287 0.005 0.000 1.021 273 K CB -0.045 32.456 32.500 0.001 0.000 0.808 273 K HN 0.413 nan 8.250 nan 0.000 0.505 274 L N 2.014 123.242 121.223 0.008 0.000 2.439 274 L HA 0.077 4.415 4.340 -0.003 0.000 0.269 274 L C 0.153 177.025 176.870 0.003 0.000 1.179 274 L CA -0.019 54.825 54.840 0.005 0.000 0.828 274 L CB 0.378 42.445 42.059 0.015 0.000 1.106 274 L HN -0.036 nan 8.230 nan 0.000 0.467 275 K N 2.766 123.161 120.400 -0.009 0.000 2.110 275 K HA 0.393 4.711 4.320 -0.003 0.000 0.263 275 K C -2.335 174.250 176.600 -0.025 0.000 0.975 275 K CA -1.721 54.557 56.287 -0.016 0.000 0.895 275 K CB 0.780 33.264 32.500 -0.026 0.000 1.060 275 K HN 0.267 nan 8.250 nan 0.000 0.448 276 P HA -0.086 nan 4.420 nan 0.000 0.268 276 P C 0.190 177.428 177.300 -0.103 0.000 1.205 276 P CA -0.152 62.938 63.100 -0.018 0.000 0.771 276 P CB 0.783 32.492 31.700 0.015 0.000 0.858 277 V N 2.135 121.901 119.914 -0.246 0.000 3.565 277 V HA 0.080 4.198 4.120 -0.003 0.000 0.260 277 V C 0.574 176.307 176.094 -0.602 0.000 1.231 277 V CA 1.075 63.062 62.300 -0.522 0.000 1.100 277 V CB -0.689 30.651 31.823 -0.804 0.000 0.807 277 V HN 0.385 nan 8.190 nan 0.000 0.454 278 F N 0.826 120.780 119.950 0.007 0.000 2.740 278 F HA 0.532 5.060 4.527 0.001 0.000 0.304 278 F C 1.102 176.892 175.800 -0.017 0.000 1.098 278 F CA -0.425 57.571 58.000 -0.007 0.000 1.258 278 F CB 0.374 39.361 39.000 -0.021 0.000 1.061 278 F HN -0.083 nan 8.300 nan 0.000 0.598 279 R N 0.785 121.364 120.500 0.131 0.000 2.510 279 R HA 0.210 4.549 4.340 -0.003 0.000 0.287 279 R C 0.583 176.902 176.300 0.032 0.000 1.084 279 R CA -0.473 55.667 56.100 0.067 0.000 0.934 279 R CB 2.259 32.595 30.300 0.059 0.000 1.201 279 R HN -0.037 nan 8.270 nan 0.000 0.431 280 K N 1.390 121.798 120.400 0.014 0.000 2.160 280 K HA -0.192 4.126 4.320 -0.003 0.000 0.206 280 K C 0.521 177.125 176.600 0.006 0.000 1.047 280 K CA 2.339 58.628 56.287 0.003 0.000 0.930 280 K CB 0.239 32.739 32.500 -0.001 0.000 0.720 280 K HN 0.548 nan 8.250 nan 0.000 0.450 281 D N -1.091 119.315 120.400 0.009 0.000 2.388 281 D HA 0.092 4.730 4.640 -0.003 0.000 0.221 281 D C 0.664 176.972 176.300 0.012 0.000 1.133 281 D CA -0.261 53.743 54.000 0.007 0.000 0.831 281 D CB 0.201 41.002 40.800 0.002 0.000 0.962 281 D HN 0.214 nan 8.370 nan 0.000 0.502 282 G N -0.078 108.736 108.800 0.022 0.000 2.510 282 G HA2 0.398 4.356 3.960 -0.003 0.000 0.280 282 G HA3 0.398 4.356 3.960 -0.003 0.000 0.280 282 G C 0.550 175.473 174.900 0.038 0.000 1.386 282 G CA -0.065 45.054 45.100 0.031 0.000 1.047 282 G HN 0.216 nan 8.290 nan 0.000 0.527 283 S N -2.516 113.215 115.700 0.052 0.000 2.817 283 S HA 0.195 4.663 4.470 -0.003 0.000 0.262 283 S C 0.364 175.018 174.600 0.090 0.000 1.051 283 S CA -0.087 58.149 58.200 0.061 0.000 1.185 283 S CB 0.415 63.648 63.200 0.054 0.000 1.152 283 S HN 0.409 nan 8.310 nan 0.000 0.653 284 T N 4.003 118.626 114.554 0.115 0.000 2.780 284 T HA 0.575 4.923 4.350 -0.003 0.000 0.294 284 T C 0.204 175.013 174.700 0.182 0.000 0.949 284 T CA 0.094 62.302 62.100 0.181 0.000 1.074 284 T CB 1.229 70.222 68.868 0.210 0.000 0.910 284 T HN 0.607 nan 8.240 nan 0.000 0.501 285 T N -0.478 114.180 114.554 0.173 0.000 2.888 285 T HA 0.697 5.046 4.350 -0.003 0.000 0.288 285 T C 1.624 176.409 174.700 0.143 0.000 1.063 285 T CA -0.411 61.756 62.100 0.111 0.000 1.010 285 T CB 1.282 70.192 68.868 0.070 0.000 1.214 285 T HN 0.352 nan 8.240 nan 0.000 0.533 286 A N 0.322 123.190 122.820 0.080 0.000 1.978 286 A HA 0.163 4.481 4.320 -0.003 0.000 0.220 286 A C 2.292 179.935 177.584 0.097 0.000 1.170 286 A CA 1.955 54.045 52.037 0.088 0.000 0.636 286 A CB -1.614 17.410 19.000 0.040 0.000 0.810 286 A HN 1.180 nan 8.150 nan 0.000 0.448 287 G N -1.129 107.723 108.800 0.088 0.000 2.534 287 G HA2 0.046 4.004 3.960 -0.003 0.000 0.217 287 G HA3 0.046 4.004 3.960 -0.003 0.000 0.217 287 G C 1.159 176.128 174.900 0.115 0.000 1.128 287 G CA 1.555 46.712 45.100 0.095 0.000 0.784 287 G HN 0.779 nan 8.290 nan 0.000 0.542 288 T N -2.369 112.264 114.554 0.132 0.000 3.266 288 T HA 0.544 4.893 4.350 -0.003 0.000 0.278 288 T C 0.265 175.076 174.700 0.184 0.000 1.010 288 T CA -0.393 61.794 62.100 0.146 0.000 0.909 288 T CB 0.663 69.629 68.868 0.162 0.000 1.122 288 T HN -0.022 nan 8.240 nan 0.000 0.536 289 S N 1.705 117.485 115.700 0.133 0.000 2.600 289 S HA 0.716 5.185 4.470 -0.003 0.000 0.300 289 S C 0.088 174.620 174.600 -0.112 0.000 1.087 289 S CA -0.865 57.339 58.200 0.007 0.000 0.965 289 S CB 1.800 65.100 63.200 0.165 0.000 1.089 289 S HN 0.679 nan 8.310 nan 0.000 0.496 290 S N 1.393 116.931 115.700 -0.269 0.000 2.573 290 S HA 0.163 4.631 4.470 -0.003 0.000 0.277 290 S C -0.189 174.379 174.600 -0.054 0.000 1.346 290 S CA -0.436 57.672 58.200 -0.153 0.000 1.034 290 S CB -0.089 63.032 63.200 -0.131 0.000 0.879 290 S HN 0.651 nan 8.310 nan 0.000 0.528 291 Q N 0.585 120.371 119.800 -0.023 0.000 2.299 291 Q HA 0.426 4.765 4.340 -0.003 0.000 0.246 291 Q C -0.036 175.967 176.000 0.006 0.000 0.935 291 Q CA -0.851 54.954 55.803 0.003 0.000 0.887 291 Q CB 1.164 29.905 28.738 0.005 0.000 1.223 291 Q HN 0.744 nan 8.270 nan 0.000 0.439 292 V N -0.503 119.414 119.914 0.005 0.000 2.530 292 V HA 0.604 4.722 4.120 -0.003 0.000 0.282 292 V C -0.319 175.767 176.094 -0.015 0.000 1.048 292 V CA -0.113 62.181 62.300 -0.011 0.000 0.997 292 V CB 1.151 32.974 31.823 -0.000 0.000 0.987 292 V HN 0.684 nan 8.190 nan 0.000 0.477 293 S N 2.724 118.406 115.700 -0.030 0.000 2.625 293 S HA 0.593 5.061 4.470 -0.003 0.000 0.271 293 S C -1.550 173.031 174.600 -0.032 0.000 1.161 293 S CA -0.848 57.336 58.200 -0.026 0.000 0.820 293 S CB 1.983 65.171 63.200 -0.020 0.000 1.137 293 S HN 0.912 nan 8.310 nan 0.000 0.470 294 D N 0.151 120.536 120.400 -0.026 0.000 2.350 294 D HA 0.804 5.442 4.640 -0.003 0.000 0.245 294 D C 0.174 176.462 176.300 -0.020 0.000 1.036 294 D CA 0.008 53.995 54.000 -0.023 0.000 0.848 294 D CB 1.786 42.575 40.800 -0.020 0.000 1.307 294 D HN 0.848 nan 8.370 nan 0.000 0.469 295 G N -0.745 108.047 108.800 -0.013 0.000 2.313 295 G HA2 0.629 4.587 3.960 -0.003 0.000 0.296 295 G HA3 0.629 4.587 3.960 -0.003 0.000 0.296 295 G C -1.963 172.937 174.900 -0.000 0.000 1.356 295 G CA -0.168 44.926 45.100 -0.010 0.000 0.833 295 G HN 0.635 nan 8.290 nan 0.000 0.552 296 A N -1.506 121.317 122.820 0.006 0.000 2.606 296 A HA 1.059 5.377 4.320 -0.003 0.000 0.293 296 A C -0.135 177.464 177.584 0.024 0.000 1.082 296 A CA 0.159 52.206 52.037 0.016 0.000 0.685 296 A CB 1.742 20.755 19.000 0.022 0.000 1.284 296 A HN 2.405 nan 8.150 nan 0.000 0.408 297 G N -1.028 107.791 108.800 0.031 0.000 2.696 297 G HA2 0.889 4.848 3.960 -0.003 0.000 0.295 297 G HA3 0.889 4.848 3.960 -0.003 0.000 0.295 297 G C -0.910 174.017 174.900 0.045 0.000 1.398 297 G CA 0.120 45.247 45.100 0.045 0.000 0.920 297 G HN 2.070 nan 8.290 nan 0.000 0.492 298 A N -0.014 122.844 122.820 0.063 0.000 2.566 298 A HA 0.787 5.106 4.320 -0.003 0.000 0.297 298 A C -1.478 176.130 177.584 0.040 0.000 1.059 298 A CA -0.516 51.551 52.037 0.050 0.000 0.691 298 A CB 1.899 20.941 19.000 0.069 0.000 1.282 298 A HN 1.486 nan 8.150 nan 0.000 0.401 299 V N 2.114 122.036 119.914 0.015 0.000 2.638 299 V HA 0.549 4.667 4.120 -0.003 0.000 0.306 299 V C -1.009 175.088 176.094 0.005 0.000 1.052 299 V CA -0.514 61.781 62.300 -0.008 0.000 0.885 299 V CB 1.642 33.459 31.823 -0.009 0.000 0.999 299 V HN 0.901 nan 8.190 nan 0.000 0.424 300 L N 6.365 127.590 121.223 0.004 0.000 2.265 300 L HA 0.721 5.059 4.340 -0.003 0.000 0.289 300 L C -0.917 175.967 176.870 0.023 0.000 1.033 300 L CA 0.216 55.073 54.840 0.028 0.000 0.814 300 L CB 0.893 42.982 42.059 0.050 0.000 1.203 300 L HN 0.544 nan 8.230 nan 0.000 0.423 301 L N 6.542 127.786 121.223 0.034 0.000 2.342 301 L HA 0.801 5.139 4.340 -0.003 0.000 0.271 301 L C -0.080 176.823 176.870 0.056 0.000 1.008 301 L CA -0.282 54.582 54.840 0.041 0.000 0.818 301 L CB 1.900 43.974 42.059 0.023 0.000 1.296 301 L HN 0.791 nan 8.230 nan 0.000 0.427 302 M N -0.990 118.642 119.600 0.054 0.000 2.833 302 M HA 0.514 4.992 4.480 -0.003 0.000 0.270 302 M C -1.511 174.819 176.300 0.049 0.000 1.209 302 M CA -1.091 54.245 55.300 0.061 0.000 0.826 302 M CB 1.809 34.445 32.600 0.059 0.000 1.657 302 M HN 0.205 nan 8.290 nan 0.000 0.492 303 K N 1.183 121.611 120.400 0.047 0.000 2.485 303 K HA 0.072 4.390 4.320 -0.003 0.000 0.277 303 K C 0.869 177.492 176.600 0.038 0.000 0.990 303 K CA 0.095 56.405 56.287 0.037 0.000 0.994 303 K CB 0.853 33.373 32.500 0.033 0.000 0.906 303 K HN 0.648 nan 8.250 nan 0.000 0.488 304 R N 1.839 122.361 120.500 0.037 0.000 2.103 304 R HA -0.213 4.125 4.340 -0.003 0.000 0.242 304 R C 2.051 178.367 176.300 0.027 0.000 1.142 304 R CA 2.387 58.507 56.100 0.033 0.000 0.960 304 R CB -0.204 30.116 30.300 0.032 0.000 0.858 304 R HN 0.814 nan 8.270 nan 0.000 0.439 305 S N 0.391 116.106 115.700 0.026 0.000 2.383 305 S HA -0.125 4.343 4.470 -0.003 0.000 0.229 305 S C 2.032 176.647 174.600 0.025 0.000 1.030 305 S CA 1.163 59.377 58.200 0.023 0.000 1.002 305 S CB -0.317 62.896 63.200 0.022 0.000 0.829 305 S HN 0.276 nan 8.310 nan 0.000 0.467 306 I N 2.651 123.238 120.570 0.029 0.000 2.286 306 I HA -0.006 4.162 4.170 -0.003 0.000 0.245 306 I C 3.062 179.196 176.117 0.029 0.000 1.104 306 I CA 1.122 62.441 61.300 0.031 0.000 1.397 306 I CB -1.940 36.084 38.000 0.040 0.000 1.072 306 I HN 0.430 nan 8.210 nan 0.000 0.417 307 A N 1.240 124.077 122.820 0.029 0.000 1.902 307 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 307 A C 2.400 179.996 177.584 0.020 0.000 1.181 307 A CA 1.253 53.305 52.037 0.025 0.000 0.623 307 A CB -0.815 18.200 19.000 0.024 0.000 0.818 307 A HN 0.374 nan 8.150 nan 0.000 0.443 308 L N -0.835 120.399 121.223 0.019 0.000 2.046 308 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 308 L C 2.898 179.777 176.870 0.015 0.000 1.077 308 L CA 1.819 56.668 54.840 0.015 0.000 0.747 308 L CB -0.548 41.520 42.059 0.014 0.000 0.896 308 L HN 0.602 nan 8.230 nan 0.000 0.432 309 Q N 0.701 120.511 119.800 0.017 0.000 2.135 309 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 309 Q C 1.832 177.842 176.000 0.016 0.000 0.981 309 Q CA 1.601 57.414 55.803 0.016 0.000 0.856 309 Q CB 0.136 28.885 28.738 0.019 0.000 0.902 309 Q HN 0.443 nan 8.270 nan 0.000 0.425 310 K N -1.169 119.242 120.400 0.018 0.000 2.426 310 K HA 0.102 4.420 4.320 -0.003 0.000 0.193 310 K C 0.744 177.353 176.600 0.015 0.000 1.028 310 K CA 0.463 56.760 56.287 0.017 0.000 1.047 310 K CB 0.486 32.998 32.500 0.020 0.000 0.821 310 K HN 0.412 nan 8.250 nan 0.000 0.513 311 G N 2.089 110.897 108.800 0.014 0.000 2.198 311 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 311 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 311 G C -0.102 174.807 174.900 0.014 0.000 1.025 311 G CA -0.071 45.036 45.100 0.013 0.000 0.769 311 G HN 0.166 nan 8.290 nan 0.000 0.507 312 L N 0.806 122.038 121.223 0.015 0.000 2.305 312 L HA 0.387 4.725 4.340 -0.003 0.000 0.281 312 L C -1.552 175.324 176.870 0.011 0.000 1.085 312 L CA -2.055 52.795 54.840 0.016 0.000 0.813 312 L CB 0.919 42.989 42.059 0.019 0.000 1.157 312 L HN -0.058 nan 8.230 nan 0.000 0.436 313 P HA 0.188 nan 4.420 nan 0.000 0.271 313 P C -0.615 176.680 177.300 -0.008 0.000 1.216 313 P CA -0.059 63.041 63.100 0.001 0.000 0.776 313 P CB 0.564 32.265 31.700 0.002 0.000 0.881 314 I N 3.404 123.967 120.570 -0.012 0.000 2.312 314 I HA 0.072 4.240 4.170 -0.003 0.000 0.291 314 I C 1.453 177.545 176.117 -0.042 0.000 1.031 314 I CA -0.459 60.830 61.300 -0.017 0.000 1.293 314 I CB 1.221 39.219 38.000 -0.003 0.000 1.403 314 I HN 0.321 nan 8.210 nan 0.000 0.484 315 L N 6.599 127.781 121.223 -0.068 0.000 2.131 315 L HA 0.373 4.712 4.340 -0.003 0.000 0.206 315 L C 0.793 177.599 176.870 -0.107 0.000 1.087 315 L CA 1.209 55.974 54.840 -0.126 0.000 0.767 315 L CB -0.116 41.816 42.059 -0.211 0.000 0.917 315 L HN 0.671 nan 8.230 nan 0.000 0.441 316 G N -2.191 106.579 108.800 -0.051 0.000 2.623 316 G HA2 0.529 4.487 3.960 -0.003 0.000 0.290 316 G HA3 0.529 4.487 3.960 -0.003 0.000 0.290 316 G C -2.075 172.885 174.900 0.100 0.000 1.437 316 G CA -0.278 44.827 45.100 0.008 0.000 0.798 316 G HN -0.123 nan 8.290 nan 0.000 0.488 317 V N 0.700 120.714 119.914 0.166 0.000 2.487 317 V HA 0.489 4.607 4.120 -0.003 0.000 0.298 317 V C -0.638 175.629 176.094 0.288 0.000 1.028 317 V CA -0.742 61.674 62.300 0.194 0.000 0.860 317 V CB 1.533 33.422 31.823 0.110 0.000 0.991 317 V HN 0.734 nan 8.190 nan 0.000 0.427 318 F N 5.599 125.637 119.950 0.146 0.000 2.504 318 F HA 0.394 4.919 4.527 -0.003 0.000 0.369 318 F C 1.171 176.925 175.800 -0.077 0.000 1.082 318 F CA 0.238 58.226 58.000 -0.020 0.000 1.216 318 F CB 0.583 39.575 39.000 -0.013 0.000 1.108 318 F HN 0.443 nan 8.300 nan 0.000 0.554 319 R N 2.338 122.296 120.500 -0.903 0.000 2.076 319 R HA 0.223 4.561 4.340 -0.003 0.000 0.203 319 R C 0.220 175.972 176.300 -0.913 0.000 1.229 319 R CA 1.227 56.941 56.100 -0.644 0.000 1.094 319 R CB -0.507 29.582 30.300 -0.351 0.000 0.991 319 R HN 0.725 nan 8.270 nan 0.000 0.471 320 T N -2.309 111.595 114.554 -1.083 0.000 2.864 320 T HA 0.633 4.981 4.350 -0.003 0.000 0.299 320 T C -1.105 173.361 174.700 -0.391 0.000 1.166 320 T CA -0.720 61.022 62.100 -0.598 0.000 1.007 320 T CB 2.182 70.866 68.868 -0.305 0.000 1.219 320 T HN 0.030 nan 8.240 nan 0.000 0.506 321 F N 0.735 120.608 119.950 -0.128 0.000 2.581 321 F HA 0.770 5.295 4.527 -0.004 0.000 0.311 321 F C -1.300 174.503 175.800 0.005 0.000 1.113 321 F CA -0.616 57.392 58.000 0.013 0.000 0.935 321 F CB 1.686 40.823 39.000 0.227 0.000 1.232 321 F HN 1.100 nan 8.300 nan 0.000 0.445 322 A N 3.933 126.231 122.820 -0.870 0.000 2.393 322 A HA 0.940 5.258 4.320 -0.003 0.000 0.306 322 A C -1.666 175.376 177.584 -0.903 0.000 1.050 322 A CA -0.264 51.388 52.037 -0.642 0.000 0.724 322 A CB 1.245 20.050 19.000 -0.325 0.000 1.248 322 A HN 1.515 nan 8.150 nan 0.000 0.424 323 A N 1.570 124.111 122.820 -0.464 0.000 2.343 323 A HA 0.752 5.070 4.320 -0.003 0.000 0.308 323 A C -0.377 177.158 177.584 -0.083 0.000 1.092 323 A CA -0.160 51.746 52.037 -0.217 0.000 0.751 323 A CB 0.969 19.988 19.000 0.032 0.000 1.203 323 A HN 2.223 nan 8.150 nan 0.000 0.452 324 V N -0.101 119.778 119.914 -0.058 0.000 3.040 324 V HA 0.995 5.114 4.120 -0.003 0.000 0.312 324 V C 0.267 176.363 176.094 0.003 0.000 1.115 324 V CA -0.277 62.007 62.300 -0.027 0.000 0.998 324 V CB 1.498 33.297 31.823 -0.039 0.000 1.042 324 V HN 1.368 nan 8.190 nan 0.000 0.433 325 G N 0.785 109.592 108.800 0.011 0.000 2.377 325 G HA2 0.687 4.645 3.960 -0.003 0.000 0.299 325 G HA3 0.687 4.645 3.960 -0.003 0.000 0.299 325 G C -0.424 174.489 174.900 0.023 0.000 1.150 325 G CA -0.033 45.080 45.100 0.022 0.000 0.847 325 G HN 1.844 nan 8.290 nan 0.000 0.501 326 V N -0.562 119.370 119.914 0.031 0.000 3.158 326 V HA 0.818 4.936 4.120 -0.003 0.000 0.311 326 V C -2.806 173.307 176.094 0.032 0.000 1.181 326 V CA -2.828 59.493 62.300 0.035 0.000 1.054 326 V CB 1.713 33.564 31.823 0.047 0.000 1.085 326 V HN 0.511 nan 8.190 nan 0.000 0.446 327 P HA 0.322 nan 4.420 nan 0.000 0.267 327 P C -2.340 174.969 177.300 0.015 0.000 1.209 327 P CA -1.085 62.026 63.100 0.018 0.000 0.763 327 P CB 0.295 32.003 31.700 0.013 0.000 0.816 328 P HA -0.196 nan 4.420 nan 0.000 0.218 328 P C 1.417 178.710 177.300 -0.012 0.000 1.148 328 P CA 1.590 64.694 63.100 0.006 0.000 0.822 328 P CB -0.172 31.529 31.700 0.002 0.000 0.784 329 S N -0.375 115.309 115.700 -0.027 0.000 2.481 329 S HA -0.074 4.395 4.470 -0.003 0.000 0.231 329 S C 1.264 175.830 174.600 -0.057 0.000 0.996 329 S CA 0.643 58.812 58.200 -0.052 0.000 0.942 329 S CB -1.173 61.992 63.200 -0.059 0.000 0.768 329 S HN 0.322 nan 8.310 nan 0.000 0.520 330 I N -1.195 119.359 120.570 -0.027 0.000 3.061 330 I HA 0.427 4.595 4.170 -0.003 0.000 0.341 330 I C 1.020 177.158 176.117 0.036 0.000 1.457 330 I CA -0.862 60.434 61.300 -0.007 0.000 0.921 330 I CB 0.343 38.351 38.000 0.012 0.000 1.845 330 I HN 0.093 nan 8.210 nan 0.000 0.535 331 M N 0.283 119.901 119.600 0.030 0.000 2.346 331 M HA 0.108 4.587 4.480 -0.003 0.000 0.263 331 M C 1.794 178.151 176.300 0.094 0.000 1.064 331 M CA 2.104 57.441 55.300 0.061 0.000 1.083 331 M CB -1.418 31.221 32.600 0.064 0.000 1.399 331 M HN 0.291 nan 8.290 nan 0.000 0.435 332 G N 1.789 110.652 108.800 0.104 0.000 2.501 332 G HA2 -0.095 3.863 3.960 -0.003 0.000 0.220 332 G HA3 -0.095 3.863 3.960 -0.003 0.000 0.220 332 G C 1.490 176.485 174.900 0.159 0.000 1.114 332 G CA 0.988 46.180 45.100 0.154 0.000 0.757 332 G HN 0.861 nan 8.290 nan 0.000 0.559 333 I N -1.364 119.292 120.570 0.143 0.000 3.444 333 I HA 0.260 4.429 4.170 -0.003 0.000 0.287 333 I C 2.245 178.426 176.117 0.107 0.000 1.302 333 I CA 0.499 61.901 61.300 0.170 0.000 1.368 333 I CB -0.397 37.707 38.000 0.173 0.000 1.048 333 I HN -0.018 nan 8.210 nan 0.000 0.487 334 G N 2.872 111.726 108.800 0.089 0.000 2.649 334 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.220 334 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.220 334 G C -0.463 174.455 174.900 0.030 0.000 1.189 334 G CA 1.469 46.603 45.100 0.058 0.000 0.777 334 G HN 0.407 nan 8.290 nan 0.000 0.602 335 P HA 0.019 nan 4.420 nan 0.000 0.218 335 P C 2.078 179.352 177.300 -0.043 0.000 1.149 335 P CA 1.744 64.845 63.100 0.001 0.000 0.817 335 P CB -0.187 31.519 31.700 0.009 0.000 0.785 336 A N -0.937 121.849 122.820 -0.057 0.000 2.070 336 A HA -0.122 4.197 4.320 -0.003 0.000 0.220 336 A C 2.099 179.643 177.584 -0.066 0.000 1.159 336 A CA 1.708 53.680 52.037 -0.109 0.000 0.656 336 A CB -1.330 17.596 19.000 -0.123 0.000 0.800 336 A HN 0.098 nan 8.150 nan 0.000 0.453 337 V N -1.586 118.309 119.914 -0.031 0.000 2.788 337 V HA 0.080 4.198 4.120 -0.003 0.000 0.241 337 V C 2.802 178.868 176.094 -0.046 0.000 1.083 337 V CA 1.121 63.403 62.300 -0.029 0.000 1.103 337 V CB -0.625 31.194 31.823 -0.007 0.000 0.800 337 V HN 0.501 nan 8.190 nan 0.000 0.476 338 A N 0.208 122.998 122.820 -0.050 0.000 1.929 338 A HA -0.077 4.241 4.320 -0.003 0.000 0.216 338 A C 2.142 179.677 177.584 -0.081 0.000 1.176 338 A CA 1.482 53.469 52.037 -0.083 0.000 0.628 338 A CB -0.451 18.492 19.000 -0.095 0.000 0.816 338 A HN 0.458 nan 8.150 nan 0.000 0.444 339 I N -0.014 120.529 120.570 -0.046 0.000 2.142 339 I HA -0.165 4.003 4.170 -0.003 0.000 0.240 339 I C -0.593 175.502 176.117 -0.036 0.000 1.078 339 I CA 1.396 62.687 61.300 -0.015 0.000 1.343 339 I CB -1.008 37.015 38.000 0.037 0.000 1.046 339 I HN 0.200 nan 8.210 nan 0.000 0.405 340 P HA -0.178 nan 4.420 nan 0.000 0.216 340 P C 1.412 178.670 177.300 -0.069 0.000 1.150 340 P CA 1.774 64.840 63.100 -0.056 0.000 0.837 340 P CB -0.031 31.634 31.700 -0.058 0.000 0.786 341 A N -0.022 122.752 122.820 -0.077 0.000 1.873 341 A HA -0.083 4.235 4.320 -0.003 0.000 0.215 341 A C 2.322 179.840 177.584 -0.109 0.000 1.186 341 A CA 2.065 54.050 52.037 -0.088 0.000 0.616 341 A CB -1.569 17.375 19.000 -0.093 0.000 0.823 341 A HN 0.195 nan 8.150 nan 0.000 0.442 342 A N -0.745 121.997 122.820 -0.130 0.000 1.930 342 A HA 0.071 4.390 4.320 -0.003 0.000 0.217 342 A C 2.227 179.716 177.584 -0.159 0.000 1.175 342 A CA 1.639 53.582 52.037 -0.157 0.000 0.627 342 A CB -0.795 18.101 19.000 -0.172 0.000 0.815 342 A HN 0.339 nan 8.150 nan 0.000 0.443 343 V N 0.311 120.147 119.914 -0.131 0.000 2.307 343 V HA -0.257 3.861 4.120 -0.003 0.000 0.245 343 V C 2.537 178.542 176.094 -0.148 0.000 1.045 343 V CA 2.337 64.547 62.300 -0.150 0.000 1.024 343 V CB -0.621 31.141 31.823 -0.101 0.000 0.651 343 V HN 0.706 nan 8.190 nan 0.000 0.449 344 K N 0.509 120.842 120.400 -0.112 0.000 2.044 344 K HA -0.237 4.081 4.320 -0.003 0.000 0.210 344 K C 2.102 178.639 176.600 -0.105 0.000 1.049 344 K CA 1.899 58.128 56.287 -0.098 0.000 0.927 344 K CB -0.404 32.051 32.500 -0.076 0.000 0.713 344 K HN 0.422 nan 8.250 nan 0.000 0.443 345 A N 0.512 123.266 122.820 -0.109 0.000 2.070 345 A HA -0.045 4.273 4.320 -0.003 0.000 0.220 345 A C 2.066 179.574 177.584 -0.127 0.000 1.159 345 A CA 1.688 53.663 52.037 -0.103 0.000 0.656 345 A CB -0.498 18.444 19.000 -0.097 0.000 0.800 345 A HN 0.496 nan 8.150 nan 0.000 0.453 346 A N -1.770 120.948 122.820 -0.170 0.000 2.251 346 A HA 0.429 4.747 4.320 -0.003 0.000 0.209 346 A C 1.709 179.176 177.584 -0.196 0.000 1.187 346 A CA 1.061 52.972 52.037 -0.210 0.000 0.823 346 A CB -0.866 17.954 19.000 -0.301 0.000 0.846 346 A HN 1.826 nan 8.150 nan 0.000 0.486 347 G N -0.993 107.714 108.800 -0.154 0.000 2.160 347 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.251 347 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.251 347 G C 0.008 174.815 174.900 -0.155 0.000 1.008 347 G CA 0.715 45.738 45.100 -0.128 0.000 0.724 347 G HN 0.489 nan 8.290 nan 0.000 0.514 348 L N -1.302 119.801 121.223 -0.201 0.000 2.271 348 L HA 0.746 5.084 4.340 -0.003 0.000 0.265 348 L C 0.307 177.090 176.870 -0.146 0.000 1.013 348 L CA -1.359 53.348 54.840 -0.222 0.000 0.820 348 L CB 1.271 43.093 42.059 -0.395 0.000 1.352 348 L HN -0.003 nan 8.230 nan 0.000 0.443 349 Q N -0.078 119.654 119.800 -0.114 0.000 2.378 349 Q HA 0.443 4.781 4.340 -0.003 0.000 0.276 349 Q C 0.877 176.850 176.000 -0.046 0.000 1.083 349 Q CA -0.709 55.053 55.803 -0.069 0.000 0.856 349 Q CB 2.435 31.146 28.738 -0.045 0.000 1.383 349 Q HN 0.555 nan 8.270 nan 0.000 0.458 350 I N 0.462 121.026 120.570 -0.010 0.000 2.264 350 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 350 I C 1.004 177.178 176.117 0.095 0.000 1.111 350 I CA 1.146 62.483 61.300 0.061 0.000 1.382 350 I CB -0.025 38.000 38.000 0.043 0.000 1.060 350 I HN 0.501 nan 8.210 nan 0.000 0.418 351 D N 0.760 121.187 120.400 0.045 0.000 2.309 351 D HA -0.152 4.487 4.640 -0.003 0.000 0.212 351 D C 1.547 177.880 176.300 0.054 0.000 0.968 351 D CA 0.962 54.993 54.000 0.052 0.000 0.882 351 D CB -0.301 40.513 40.800 0.024 0.000 0.918 351 D HN 0.346 nan 8.370 nan 0.000 0.503 352 D N -0.062 120.353 120.400 0.025 0.000 2.347 352 D HA -0.040 4.598 4.640 -0.003 0.000 0.215 352 D C 0.693 177.037 176.300 0.073 0.000 0.976 352 D CA 0.228 54.250 54.000 0.037 0.000 0.884 352 D CB 0.547 41.316 40.800 -0.052 0.000 0.915 352 D HN 0.205 nan 8.370 nan 0.000 0.526 353 I N 1.897 122.477 120.570 0.016 0.000 2.371 353 I HA 0.022 4.190 4.170 -0.003 0.000 0.290 353 I C 1.125 177.209 176.117 -0.055 0.000 1.028 353 I CA -0.078 61.168 61.300 -0.089 0.000 1.345 353 I CB 1.206 38.965 38.000 -0.402 0.000 1.407 353 I HN -0.210 nan 8.210 nan 0.000 0.501 354 D N 5.468 125.839 120.400 -0.048 0.000 2.240 354 D HA 0.176 4.814 4.640 -0.003 0.000 0.206 354 D C 0.502 176.793 176.300 -0.015 0.000 0.963 354 D CA 1.005 55.003 54.000 -0.003 0.000 0.863 354 D CB 1.088 41.890 40.800 0.004 0.000 0.973 354 D HN 0.310 nan 8.370 nan 0.000 0.501 355 L N 0.158 121.301 121.223 -0.133 0.000 2.445 355 L HA 0.381 4.719 4.340 -0.003 0.000 0.262 355 L C -1.432 175.307 176.870 -0.219 0.000 0.974 355 L CA -0.686 54.123 54.840 -0.051 0.000 0.822 355 L CB 2.471 44.529 42.059 -0.003 0.000 1.339 355 L HN -0.245 nan 8.230 nan 0.000 0.409 356 F N 1.139 121.130 119.950 0.067 0.000 2.540 356 F HA 0.397 4.922 4.527 -0.003 0.000 0.317 356 F C 0.244 176.102 175.800 0.096 0.000 1.104 356 F CA -0.695 57.350 58.000 0.075 0.000 0.913 356 F CB 2.180 41.206 39.000 0.045 0.000 1.170 356 F HN 0.253 nan 8.300 nan 0.000 0.450 357 E N 4.620 124.983 120.200 0.271 0.000 2.070 357 E HA 0.372 4.721 4.350 -0.003 0.000 0.261 357 E C -0.734 176.008 176.600 0.236 0.000 0.926 357 E CA -0.142 56.391 56.400 0.221 0.000 0.760 357 E CB 1.492 31.283 29.700 0.151 0.000 1.133 357 E HN 0.517 nan 8.360 nan 0.000 0.420 358 I N 2.860 123.592 120.570 0.271 0.000 2.330 358 I HA 0.126 4.295 4.170 -0.003 0.000 0.289 358 I C 0.495 176.757 176.117 0.241 0.000 1.001 358 I CA -0.872 60.579 61.300 0.251 0.000 1.193 358 I CB 1.047 39.179 38.000 0.220 0.000 1.345 358 I HN 0.185 nan 8.210 nan 0.000 0.461 359 N N 5.221 123.986 118.700 0.108 0.000 2.412 359 N HA -0.061 4.678 4.740 -0.003 0.000 0.254 359 N C -0.140 175.333 175.510 -0.062 0.000 1.232 359 N CA 0.492 53.517 53.050 -0.042 0.000 0.880 359 N CB 0.562 38.954 38.487 -0.159 0.000 1.076 359 N HN 0.462 nan 8.380 nan 0.000 0.458 360 E N 2.644 122.685 120.200 -0.265 0.000 2.110 360 E HA 0.160 4.508 4.350 -0.003 0.000 0.300 360 E C 0.531 176.951 176.600 -0.301 0.000 1.278 360 E CA -0.407 55.756 56.400 -0.395 0.000 1.365 360 E CB 0.031 29.349 29.700 -0.637 0.000 1.283 360 E HN 0.657 nan 8.360 nan 0.000 0.490 361 A N 2.046 124.727 122.820 -0.231 0.000 1.858 361 A HA -0.058 4.260 4.320 -0.003 0.000 0.216 361 A C 0.378 177.536 177.584 -0.709 0.000 1.190 361 A CA 1.153 52.953 52.037 -0.395 0.000 0.617 361 A CB 0.087 18.989 19.000 -0.163 0.000 0.827 361 A HN 0.375 nan 8.150 nan 0.000 0.443 362 F N -4.118 115.863 119.950 0.053 0.000 2.591 362 F HA 0.583 5.108 4.527 -0.004 0.000 0.309 362 F C 1.021 176.893 175.800 0.121 0.000 1.098 362 F CA -0.457 57.591 58.000 0.080 0.000 0.937 362 F CB 1.632 40.685 39.000 0.088 0.000 1.250 362 F HN 0.077 nan 8.300 nan 0.000 0.447 363 A N 1.009 124.000 122.820 0.284 0.000 1.940 363 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 363 A C 2.244 180.013 177.584 0.308 0.000 1.176 363 A CA 2.381 54.584 52.037 0.276 0.000 0.631 363 A CB -1.099 18.026 19.000 0.208 0.000 0.814 363 A HN 0.862 nan 8.150 nan 0.000 0.446 364 S N 0.914 116.779 115.700 0.275 0.000 2.369 364 S HA -0.366 4.102 4.470 -0.003 0.000 0.225 364 S C 1.985 176.736 174.600 0.251 0.000 1.043 364 S CA 1.912 60.244 58.200 0.220 0.000 1.074 364 S CB -0.832 62.458 63.200 0.149 0.000 0.962 364 S HN 0.777 nan 8.310 nan 0.000 0.433 365 Q N 0.309 120.280 119.800 0.285 0.000 2.187 365 Q HA 0.167 4.506 4.340 -0.003 0.000 0.199 365 Q C 1.751 177.917 176.000 0.276 0.000 0.957 365 Q CA 0.973 56.946 55.803 0.285 0.000 0.857 365 Q CB -1.011 27.888 28.738 0.268 0.000 0.929 365 Q HN 0.542 nan 8.270 nan 0.000 0.453 366 F N 1.159 121.185 119.950 0.127 0.000 2.102 366 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 366 F C 1.774 177.593 175.800 0.031 0.000 1.105 366 F CA 1.295 59.331 58.000 0.059 0.000 1.239 366 F CB -0.292 38.738 39.000 0.050 0.000 0.991 366 F HN -0.020 nan 8.300 nan 0.000 0.474 367 V N -0.306 119.653 119.914 0.075 0.000 2.358 367 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 367 V C 2.107 178.152 176.094 -0.083 0.000 1.047 367 V CA 2.066 64.331 62.300 -0.058 0.000 1.035 367 V CB -1.182 30.695 31.823 0.089 0.000 0.658 367 V HN 0.559 nan 8.190 nan 0.000 0.452 368 Y N 0.520 120.770 120.300 -0.085 0.000 2.128 368 Y HA -0.306 4.242 4.550 -0.004 0.000 0.284 368 Y C 2.563 178.325 175.900 -0.230 0.000 1.154 368 Y CA 1.803 59.814 58.100 -0.149 0.000 1.149 368 Y CB -0.850 37.525 38.460 -0.142 0.000 0.976 368 Y HN 0.243 nan 8.280 nan 0.000 0.505 369 C N 0.909 119.981 119.300 -0.379 0.000 2.429 369 C HA -0.207 4.251 4.460 -0.003 0.000 0.277 369 C C 2.774 177.455 174.990 -0.515 0.000 1.262 369 C CA 1.506 60.233 59.018 -0.484 0.000 1.733 369 C CB -1.203 26.395 27.740 -0.236 0.000 2.010 369 C HN 0.670 nan 8.230 nan 0.000 0.483 370 Q N 1.531 121.036 119.800 -0.491 0.000 2.061 370 Q HA -0.212 4.127 4.340 -0.003 0.000 0.204 370 Q C 2.102 177.870 176.000 -0.386 0.000 0.984 370 Q CA 1.818 57.340 55.803 -0.468 0.000 0.846 370 Q CB -0.270 28.178 28.738 -0.483 0.000 0.902 370 Q HN 0.647 nan 8.270 nan 0.000 0.421 371 K N 0.274 120.458 120.400 -0.360 0.000 2.025 371 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 371 K C 2.234 178.623 176.600 -0.352 0.000 1.049 371 K CA 1.479 57.593 56.287 -0.289 0.000 0.933 371 K CB -0.138 32.241 32.500 -0.202 0.000 0.714 371 K HN -0.026 nan 8.250 nan 0.000 0.438 372 K N 1.649 121.702 120.400 -0.578 0.000 2.057 372 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 372 K C 1.649 178.028 176.600 -0.369 0.000 1.049 372 K CA 1.348 57.291 56.287 -0.574 0.000 0.931 372 K CB -0.190 31.699 32.500 -1.018 0.000 0.714 372 K HN 0.070 nan 8.250 nan 0.000 0.440 373 L N 0.662 121.661 121.223 -0.374 0.000 2.554 373 L HA 0.101 4.439 4.340 -0.003 0.000 0.226 373 L C -0.138 176.595 176.870 -0.229 0.000 1.137 373 L CA 0.385 55.058 54.840 -0.279 0.000 0.863 373 L CB -0.401 41.472 42.059 -0.311 0.000 0.985 373 L HN 0.299 nan 8.230 nan 0.000 0.451 374 E N 0.351 120.411 120.200 -0.233 0.000 2.416 374 E HA -0.213 4.135 4.350 -0.003 0.000 0.249 374 E C -0.224 176.278 176.600 -0.163 0.000 1.124 374 E CA 0.156 56.454 56.400 -0.170 0.000 0.732 374 E CB -1.682 27.946 29.700 -0.120 0.000 1.286 374 E HN 0.456 nan 8.360 nan 0.000 0.394 375 I N 1.031 121.460 120.570 -0.234 0.000 2.365 375 I HA 0.109 4.277 4.170 -0.003 0.000 0.291 375 I C 0.885 176.902 176.117 -0.167 0.000 1.004 375 I CA -0.697 60.463 61.300 -0.233 0.000 1.311 375 I CB 0.700 38.410 38.000 -0.483 0.000 1.401 375 I HN -0.003 nan 8.210 nan 0.000 0.491 376 D N 8.730 129.081 120.400 -0.081 0.000 2.520 376 D HA -0.005 4.634 4.640 -0.003 0.000 0.243 376 D C -1.645 174.621 176.300 -0.056 0.000 1.160 376 D CA -1.378 52.593 54.000 -0.048 0.000 0.877 376 D CB 1.359 42.159 40.800 -0.000 0.000 1.150 376 D HN 0.222 nan 8.370 nan 0.000 0.494 377 P HA -0.111 nan 4.420 nan 0.000 0.225 377 P C 0.981 178.287 177.300 0.010 0.000 1.148 377 P CA 0.975 64.042 63.100 -0.056 0.000 0.779 377 P CB 0.182 31.857 31.700 -0.042 0.000 0.780 378 Q N -0.436 119.377 119.800 0.022 0.000 2.437 378 Q HA -0.089 4.249 4.340 -0.003 0.000 0.210 378 Q C 1.402 177.445 176.000 0.072 0.000 0.972 378 Q CA 0.996 56.825 55.803 0.045 0.000 0.903 378 Q CB -0.243 28.516 28.738 0.035 0.000 0.967 378 Q HN 0.410 nan 8.270 nan 0.000 0.486 379 K N -0.046 120.410 120.400 0.093 0.000 2.374 379 K HA 0.205 4.523 4.320 -0.003 0.000 0.196 379 K C 0.167 176.910 176.600 0.237 0.000 1.023 379 K CA 0.102 56.490 56.287 0.168 0.000 1.103 379 K CB 0.730 33.373 32.500 0.240 0.000 0.848 379 K HN 0.081 nan 8.250 nan 0.000 0.528 380 I N 1.913 122.582 120.570 0.165 0.000 2.377 380 I HA 0.114 4.282 4.170 -0.003 0.000 0.293 380 I C -0.636 175.615 176.117 0.224 0.000 0.987 380 I CA -0.919 60.499 61.300 0.197 0.000 1.185 380 I CB 1.418 39.442 38.000 0.040 0.000 1.341 380 I HN 0.104 nan 8.210 nan 0.000 0.455 381 N N 3.312 122.159 118.700 0.244 0.000 2.686 381 N HA -0.147 4.591 4.740 -0.003 0.000 0.261 381 N C 0.910 176.511 175.510 0.152 0.000 1.001 381 N CA 0.902 54.074 53.050 0.203 0.000 0.764 381 N CB -0.845 37.774 38.487 0.220 0.000 0.898 381 N HN 0.650 nan 8.380 nan 0.000 0.544 382 V N -2.896 117.093 119.914 0.126 0.000 2.759 382 V HA -0.057 4.061 4.120 -0.003 0.000 0.256 382 V C 1.265 177.389 176.094 0.050 0.000 1.080 382 V CA 1.470 63.820 62.300 0.083 0.000 1.101 382 V CB 0.040 31.902 31.823 0.064 0.000 0.698 382 V HN 0.316 nan 8.190 nan 0.000 0.477 383 N N 1.358 120.098 118.700 0.067 0.000 2.273 383 N HA 0.428 5.166 4.740 -0.003 0.000 0.231 383 N C 0.838 176.440 175.510 0.153 0.000 1.134 383 N CA 0.935 54.006 53.050 0.035 0.000 0.856 383 N CB 0.766 39.226 38.487 -0.045 0.000 1.068 383 N HN 0.837 nan 8.380 nan 0.000 0.510 384 G N -0.946 107.920 108.800 0.110 0.000 2.728 384 G HA2 0.141 4.099 3.960 -0.003 0.000 0.294 384 G HA3 0.141 4.099 3.960 -0.003 0.000 0.294 384 G C -0.159 174.763 174.900 0.037 0.000 1.342 384 G CA -0.541 44.598 45.100 0.066 0.000 0.866 384 G HN 0.557 nan 8.290 nan 0.000 0.534 385 G N -2.881 105.873 108.800 -0.076 0.000 2.753 385 G HA2 0.785 4.743 3.960 -0.003 0.000 0.303 385 G HA3 0.785 4.743 3.960 -0.003 0.000 0.303 385 G C 1.022 175.810 174.900 -0.187 0.000 1.242 385 G CA 1.142 46.163 45.100 -0.131 0.000 0.810 385 G HN 2.084 nan 8.290 nan 0.000 0.515 386 A N -0.484 122.209 122.820 -0.212 0.000 2.070 386 A HA 0.060 4.378 4.320 -0.003 0.000 0.220 386 A C 2.310 179.784 177.584 -0.183 0.000 1.159 386 A CA 1.904 53.836 52.037 -0.175 0.000 0.656 386 A CB -0.560 18.327 19.000 -0.189 0.000 0.800 386 A HN 0.509 nan 8.150 nan 0.000 0.453 387 M N -1.074 118.381 119.600 -0.241 0.000 2.279 387 M HA -0.143 4.335 4.480 -0.003 0.000 0.264 387 M C 2.243 178.378 176.300 -0.274 0.000 1.062 387 M CA 1.475 56.654 55.300 -0.201 0.000 1.099 387 M CB -0.168 32.322 32.600 -0.185 0.000 1.394 387 M HN 0.527 nan 8.290 nan 0.000 0.426 388 A N -1.099 121.477 122.820 -0.407 0.000 1.993 388 A HA 0.130 4.448 4.320 -0.003 0.000 0.207 388 A C 1.759 179.218 177.584 -0.208 0.000 1.224 388 A CA 0.328 52.027 52.037 -0.564 0.000 0.749 388 A CB -0.031 18.540 19.000 -0.717 0.000 0.884 388 A HN 0.343 nan 8.150 nan 0.000 0.467 389 I N -1.331 119.146 120.570 -0.155 0.000 3.462 389 I HA 0.361 4.529 4.170 -0.003 0.000 0.290 389 I C 1.038 177.107 176.117 -0.079 0.000 1.236 389 I CA 1.432 62.668 61.300 -0.107 0.000 1.418 389 I CB 0.488 38.408 38.000 -0.132 0.000 1.102 389 I HN 0.528 nan 8.210 nan 0.000 0.441 390 G N 0.224 108.982 108.800 -0.069 0.000 2.663 390 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.686 390 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.686 390 G C -0.854 174.067 174.900 0.036 0.000 1.288 390 G CA -0.255 44.832 45.100 -0.021 0.000 0.836 390 G HN 0.457 nan 8.290 nan 0.000 0.584 391 H N 1.028 120.054 119.070 -0.073 0.000 2.488 391 H HA 0.571 5.125 4.556 -0.004 0.000 0.237 391 H C -2.589 172.715 175.328 -0.040 0.000 1.395 391 H CA -2.143 53.867 56.048 -0.063 0.000 1.491 391 H CB 1.141 30.851 29.762 -0.087 0.000 1.567 391 H HN 0.404 nan 8.280 nan 0.000 0.508 392 P HA 0.050 nan 4.420 nan 0.000 0.274 392 P C 1.264 178.472 177.300 -0.154 0.000 1.291 392 P CA -0.140 62.899 63.100 -0.101 0.000 0.815 392 P CB 0.752 32.430 31.700 -0.037 0.000 0.897 393 L N 2.668 123.700 121.223 -0.318 0.000 1.997 393 L HA -0.279 4.059 4.340 -0.003 0.000 0.227 393 L C 2.566 179.400 176.870 -0.060 0.000 1.087 393 L CA 2.520 57.145 54.840 -0.359 0.000 0.797 393 L CB -1.737 40.178 42.059 -0.240 0.000 0.902 393 L HN 0.441 nan 8.230 nan 0.000 0.441 394 G N -1.312 107.470 108.800 -0.030 0.000 2.448 394 G HA2 -0.058 3.900 3.960 -0.003 0.000 0.218 394 G HA3 -0.058 3.900 3.960 -0.003 0.000 0.218 394 G C 1.697 176.617 174.900 0.034 0.000 1.135 394 G CA 0.709 45.818 45.100 0.016 0.000 0.784 394 G HN 0.512 nan 8.290 nan 0.000 0.543 395 A N 0.352 123.187 122.820 0.025 0.000 1.968 395 A HA 0.058 4.377 4.320 -0.003 0.000 0.217 395 A C 2.479 180.100 177.584 0.063 0.000 1.169 395 A CA 2.173 54.231 52.037 0.034 0.000 0.638 395 A CB -0.803 18.208 19.000 0.017 0.000 0.812 395 A HN 0.249 nan 8.150 nan 0.000 0.446 396 T N 0.055 114.674 114.554 0.109 0.000 2.624 396 T HA -0.161 4.187 4.350 -0.003 0.000 0.268 396 T C 1.949 176.709 174.700 0.101 0.000 1.041 396 T CA 1.868 64.049 62.100 0.134 0.000 1.159 396 T CB -0.717 68.307 68.868 0.261 0.000 0.863 396 T HN 0.598 nan 8.240 nan 0.000 0.434 397 G N 0.527 109.399 108.800 0.119 0.000 2.432 397 G HA2 0.010 3.969 3.960 -0.003 0.000 0.219 397 G HA3 0.010 3.969 3.960 -0.003 0.000 0.219 397 G C 1.725 176.689 174.900 0.107 0.000 1.135 397 G CA 0.949 46.125 45.100 0.127 0.000 0.767 397 G HN 0.606 nan 8.290 nan 0.000 0.550 398 A N 1.455 124.321 122.820 0.077 0.000 1.898 398 A HA 0.104 4.422 4.320 -0.003 0.000 0.214 398 A C 2.339 179.946 177.584 0.038 0.000 1.183 398 A CA 1.766 53.836 52.037 0.054 0.000 0.622 398 A CB -0.286 18.737 19.000 0.038 0.000 0.824 398 A HN 0.418 nan 8.150 nan 0.000 0.444 399 R N -0.460 120.062 120.500 0.038 0.000 2.148 399 R HA -0.041 4.297 4.340 -0.003 0.000 0.227 399 R C 1.624 177.937 176.300 0.022 0.000 1.103 399 R CA 1.987 58.101 56.100 0.024 0.000 0.983 399 R CB -1.782 28.522 30.300 0.006 0.000 0.874 399 R HN 0.337 nan 8.270 nan 0.000 0.451 400 C N 0.031 119.351 119.300 0.033 0.000 2.432 400 C HA 0.115 4.574 4.460 -0.003 0.000 0.280 400 C C 2.564 177.556 174.990 0.004 0.000 1.353 400 C CA 0.366 59.407 59.018 0.039 0.000 1.766 400 C CB -0.581 27.200 27.740 0.068 0.000 1.924 400 C HN 0.427 nan 8.230 nan 0.000 0.509 401 V N 1.322 121.216 119.914 -0.033 0.000 2.358 401 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 401 V C 2.698 178.694 176.094 -0.163 0.000 1.047 401 V CA 2.203 64.387 62.300 -0.193 0.000 1.035 401 V CB -1.143 30.555 31.823 -0.208 0.000 0.658 401 V HN 0.583 nan 8.190 nan 0.000 0.452 402 A N -0.215 122.581 122.820 -0.040 0.000 1.902 402 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 402 A C 2.408 180.089 177.584 0.162 0.000 1.181 402 A CA 2.491 54.574 52.037 0.077 0.000 0.623 402 A CB -0.994 18.079 19.000 0.121 0.000 0.818 402 A HN 0.493 nan 8.150 nan 0.000 0.443 403 T N 0.104 114.721 114.554 0.106 0.000 2.708 403 T HA -0.143 4.205 4.350 -0.003 0.000 0.266 403 T C 1.858 176.630 174.700 0.120 0.000 1.037 403 T CA 1.562 63.755 62.100 0.155 0.000 1.146 403 T CB -0.395 68.554 68.868 0.136 0.000 0.865 403 T HN 0.322 nan 8.240 nan 0.000 0.435 404 L N 0.831 122.076 121.223 0.037 0.000 1.994 404 L HA 0.030 4.368 4.340 -0.003 0.000 0.208 404 L C 2.221 179.061 176.870 -0.049 0.000 1.071 404 L CA 1.653 56.489 54.840 -0.005 0.000 0.745 404 L CB -0.618 41.405 42.059 -0.060 0.000 0.892 404 L HN 0.234 nan 8.230 nan 0.000 0.431 405 L N -1.377 119.765 121.223 -0.137 0.000 2.056 405 L HA -0.206 4.132 4.340 -0.003 0.000 0.207 405 L C 2.684 179.440 176.870 -0.189 0.000 1.078 405 L CA 1.002 55.716 54.840 -0.210 0.000 0.749 405 L CB -0.969 40.890 42.059 -0.333 0.000 0.901 405 L HN 0.428 nan 8.230 nan 0.000 0.433 406 H N -0.610 118.434 119.070 -0.044 0.000 2.389 406 H HA -0.176 4.378 4.556 -0.003 0.000 0.299 406 H C 2.141 177.468 175.328 -0.001 0.000 1.081 406 H CA 1.685 57.727 56.048 -0.010 0.000 1.345 406 H CB 0.207 29.986 29.762 0.027 0.000 1.393 406 H HN 0.314 nan 8.280 nan 0.000 0.520 407 E N 0.930 121.197 120.200 0.111 0.000 2.106 407 E HA -0.097 4.251 4.350 -0.003 0.000 0.192 407 E C 2.357 178.968 176.600 0.017 0.000 0.984 407 E CA 0.727 57.162 56.400 0.058 0.000 0.806 407 E CB -0.128 29.607 29.700 0.057 0.000 0.750 407 E HN 0.318 nan 8.360 nan 0.000 0.458 408 M N 0.186 119.782 119.600 -0.007 0.000 2.108 408 M HA -0.179 4.299 4.480 -0.003 0.000 0.261 408 M C 2.390 178.668 176.300 -0.036 0.000 1.066 408 M CA 1.746 57.028 55.300 -0.031 0.000 1.107 408 M CB -0.254 32.314 32.600 -0.052 0.000 1.356 408 M HN 0.025 nan 8.290 nan 0.000 0.406 409 K N 0.354 120.730 120.400 -0.041 0.000 2.026 409 K HA -0.203 4.115 4.320 -0.003 0.000 0.208 409 K C 2.104 178.699 176.600 -0.009 0.000 1.048 409 K CA 1.548 57.813 56.287 -0.036 0.000 0.929 409 K CB -0.084 32.389 32.500 -0.045 0.000 0.713 409 K HN 0.149 nan 8.250 nan 0.000 0.439 410 R N 0.369 120.875 120.500 0.011 0.000 2.148 410 R HA -0.030 4.309 4.340 -0.003 0.000 0.227 410 R C 2.076 178.376 176.300 -0.001 0.000 1.103 410 R CA 1.230 57.338 56.100 0.013 0.000 0.983 410 R CB 0.106 30.419 30.300 0.022 0.000 0.874 410 R HN 0.176 nan 8.270 nan 0.000 0.451 411 R N -0.418 120.079 120.500 -0.006 0.000 2.275 411 R HA 0.125 4.463 4.340 -0.003 0.000 0.199 411 R C 0.732 177.022 176.300 -0.017 0.000 0.989 411 R CA 0.492 56.586 56.100 -0.010 0.000 1.016 411 R CB 0.361 30.656 30.300 -0.008 0.000 0.918 411 R HN 0.362 nan 8.270 nan 0.000 0.473 412 G N 0.808 109.595 108.800 -0.022 0.000 2.728 412 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.294 412 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.294 412 G C 0.170 175.046 174.900 -0.041 0.000 1.342 412 G CA -0.179 44.905 45.100 -0.028 0.000 0.866 412 G HN 0.213 nan 8.290 nan 0.000 0.534 413 R N -0.272 120.202 120.500 -0.043 0.000 2.139 413 R HA -0.107 4.231 4.340 -0.003 0.000 0.243 413 R C 1.872 178.131 176.300 -0.070 0.000 1.145 413 R CA 1.953 58.018 56.100 -0.059 0.000 0.976 413 R CB -0.271 30.000 30.300 -0.049 0.000 0.866 413 R HN 0.569 nan 8.270 nan 0.000 0.449 414 D N -0.344 120.026 120.400 -0.051 0.000 2.310 414 D HA -0.087 4.551 4.640 -0.003 0.000 0.212 414 D C 0.326 176.593 176.300 -0.055 0.000 0.965 414 D CA 0.657 54.629 54.000 -0.046 0.000 0.879 414 D CB -0.178 40.606 40.800 -0.026 0.000 0.921 414 D HN 0.131 nan 8.370 nan 0.000 0.510 415 C N 2.094 121.358 119.300 -0.060 0.000 2.183 415 C HA 0.283 4.742 4.460 -0.003 0.000 0.409 415 C C 1.803 176.723 174.990 -0.116 0.000 1.022 415 C CA -0.646 58.334 59.018 -0.062 0.000 1.367 415 C CB -1.466 26.249 27.740 -0.042 0.000 1.650 415 C HN 0.192 nan 8.230 nan 0.000 0.499 416 R N 2.132 122.529 120.500 -0.172 0.000 2.128 416 R HA 0.251 4.589 4.340 -0.003 0.000 0.211 416 R C -0.382 175.587 176.300 -0.551 0.000 1.067 416 R CA 0.836 56.701 56.100 -0.392 0.000 1.010 416 R CB 0.256 30.245 30.300 -0.520 0.000 0.922 416 R HN 0.535 nan 8.270 nan 0.000 0.457 417 F N -0.625 119.288 119.950 -0.061 0.000 2.532 417 F HA 0.618 5.143 4.527 -0.003 0.000 0.321 417 F C 0.456 176.180 175.800 -0.127 0.000 1.089 417 F CA -0.842 57.109 58.000 -0.082 0.000 0.926 417 F CB 2.213 41.151 39.000 -0.104 0.000 1.168 417 F HN 0.001 nan 8.300 nan 0.000 0.459 418 G N 0.911 109.780 108.800 0.115 0.000 2.619 418 G HA2 0.682 4.640 3.960 -0.003 0.000 0.296 418 G HA3 0.682 4.640 3.960 -0.003 0.000 0.296 418 G C -2.181 172.722 174.900 0.006 0.000 1.334 418 G CA -0.881 44.205 45.100 -0.023 0.000 0.934 418 G HN 0.500 nan 8.290 nan 0.000 0.476 419 V N 0.254 120.103 119.914 -0.109 0.000 2.709 419 V HA 0.552 4.670 4.120 -0.003 0.000 0.308 419 V C -0.467 175.735 176.094 0.180 0.000 1.062 419 V CA -0.675 61.642 62.300 0.028 0.000 0.901 419 V CB 1.998 33.770 31.823 -0.085 0.000 1.003 419 V HN 0.600 nan 8.190 nan 0.000 0.425 420 V N 3.414 123.500 119.914 0.287 0.000 2.435 420 V HA 0.773 4.892 4.120 -0.003 0.000 0.290 420 V C 0.006 176.239 176.094 0.232 0.000 1.030 420 V CA -0.050 62.411 62.300 0.268 0.000 0.881 420 V CB 1.727 33.745 31.823 0.325 0.000 0.983 420 V HN 0.904 nan 8.190 nan 0.000 0.445 421 S N 5.766 121.584 115.700 0.197 0.000 2.556 421 S HA 0.909 5.377 4.470 -0.003 0.000 0.271 421 S C -1.163 173.512 174.600 0.126 0.000 1.135 421 S CA -0.709 57.581 58.200 0.150 0.000 0.858 421 S CB 1.727 65.008 63.200 0.134 0.000 1.114 421 S HN 0.839 nan 8.310 nan 0.000 0.468 422 M N 2.271 121.933 119.600 0.102 0.000 2.520 422 M HA 0.517 4.995 4.480 -0.003 0.000 0.280 422 M C -0.508 175.842 176.300 0.084 0.000 1.232 422 M CA -0.858 54.492 55.300 0.084 0.000 0.892 422 M CB -0.062 32.578 32.600 0.066 0.000 1.728 422 M HN 0.811 nan 8.290 nan 0.000 0.475 423 C N 1.278 120.632 119.300 0.090 0.000 2.580 423 C HA 0.870 5.328 4.460 -0.003 0.000 0.371 423 C C 0.233 175.291 174.990 0.114 0.000 1.308 423 C CA -0.545 58.536 59.018 0.105 0.000 2.428 423 C CB -0.215 27.606 27.740 0.134 0.000 2.529 423 C HN 0.795 nan 8.230 nan 0.000 0.657 424 I N 1.343 121.983 120.570 0.115 0.000 2.571 424 I HA 0.463 4.632 4.170 -0.003 0.000 0.289 424 I C 0.889 177.075 176.117 0.115 0.000 1.115 424 I CA -0.221 61.151 61.300 0.121 0.000 1.045 424 I CB 1.505 39.569 38.000 0.107 0.000 1.238 424 I HN 1.068 nan 8.210 nan 0.000 0.424 425 G N 2.963 111.838 108.800 0.126 0.000 2.474 425 G HA2 0.336 4.295 3.960 -0.003 0.000 0.233 425 G HA3 0.336 4.295 3.960 -0.003 0.000 0.233 425 G C 0.870 175.823 174.900 0.089 0.000 1.278 425 G CA 0.925 46.090 45.100 0.109 0.000 0.861 425 G HN 1.162 nan 8.290 nan 0.000 0.567 426 T N -2.674 111.922 114.554 0.070 0.000 5.979 426 T HA -0.012 4.336 4.350 -0.003 0.000 0.273 426 T C 1.671 176.402 174.700 0.051 0.000 2.195 426 T CA 1.302 63.438 62.100 0.059 0.000 3.693 426 T CB -1.725 67.188 68.868 0.075 0.000 0.944 426 T HN 2.951 nan 8.240 nan 0.000 1.117 427 G N 0.762 109.595 108.800 0.055 0.000 2.742 427 G HA2 0.140 4.099 3.960 -0.003 0.000 0.257 427 G HA3 0.140 4.099 3.960 -0.003 0.000 0.257 427 G C -0.431 174.500 174.900 0.052 0.000 1.143 427 G CA 0.085 45.214 45.100 0.049 0.000 1.064 427 G HN 0.996 nan 8.290 nan 0.000 0.529 428 M N -0.715 118.922 119.600 0.061 0.000 2.664 428 M HA 0.749 5.227 4.480 -0.003 0.000 0.279 428 M C 0.359 176.692 176.300 0.055 0.000 1.275 428 M CA -0.332 55.001 55.300 0.055 0.000 0.829 428 M CB 2.557 35.195 32.600 0.063 0.000 1.727 428 M HN 0.703 nan 8.290 nan 0.000 0.459 429 G N 0.234 109.055 108.800 0.033 0.000 2.612 429 G HA2 0.886 4.845 3.960 -0.003 0.000 0.298 429 G HA3 0.886 4.845 3.960 -0.003 0.000 0.298 429 G C -2.178 172.712 174.900 -0.016 0.000 1.336 429 G CA -0.594 44.520 45.100 0.024 0.000 0.953 429 G HN 0.857 nan 8.290 nan 0.000 0.482 430 A N -0.512 122.299 122.820 -0.015 0.000 2.515 430 A HA 1.032 5.350 4.320 -0.003 0.000 0.298 430 A C -0.463 177.068 177.584 -0.088 0.000 1.059 430 A CA -0.128 51.840 52.037 -0.114 0.000 0.698 430 A CB 1.867 20.900 19.000 0.054 0.000 1.289 430 A HN 2.352 nan 8.150 nan 0.000 0.404 431 A N 0.156 122.834 122.820 -0.237 0.000 2.547 431 A HA 0.909 5.227 4.320 -0.003 0.000 0.297 431 A C -0.536 176.991 177.584 -0.095 0.000 1.056 431 A CA 0.139 52.130 52.037 -0.077 0.000 0.688 431 A CB 1.262 20.227 19.000 -0.058 0.000 1.282 431 A HN 2.527 nan 8.150 nan 0.000 0.400 432 A N 0.990 123.856 122.820 0.077 0.000 2.386 432 A HA 0.757 5.076 4.320 -0.003 0.000 0.311 432 A C -0.960 176.508 177.584 -0.194 0.000 1.068 432 A CA -0.521 51.497 52.037 -0.030 0.000 0.743 432 A CB 1.459 20.525 19.000 0.110 0.000 1.258 432 A HN 1.379 nan 8.150 nan 0.000 0.429 433 V N 2.221 121.874 119.914 -0.437 0.000 2.394 433 V HA 0.535 4.654 4.120 -0.003 0.000 0.282 433 V C -0.903 174.861 176.094 -0.550 0.000 1.031 433 V CA -0.032 62.061 62.300 -0.346 0.000 0.881 433 V CB 0.629 32.259 31.823 -0.323 0.000 0.982 433 V HN 0.703 nan 8.190 nan 0.000 0.451 434 F N 2.353 122.280 119.950 -0.037 0.000 2.538 434 F HA 0.596 5.121 4.527 -0.003 0.000 0.325 434 F C 0.272 176.130 175.800 0.097 0.000 1.066 434 F CA -0.683 57.322 58.000 0.008 0.000 0.946 434 F CB 1.823 40.839 39.000 0.026 0.000 1.199 434 F HN 0.434 nan 8.300 nan 0.000 0.473 435 E N 1.755 122.105 120.200 0.250 0.000 2.207 435 E HA 0.406 4.754 4.350 -0.003 0.000 0.270 435 E C -0.623 175.970 176.600 -0.011 0.000 0.927 435 E CA -1.069 55.376 56.400 0.075 0.000 0.799 435 E CB 1.254 30.981 29.700 0.046 0.000 1.172 435 E HN 0.651 nan 8.360 nan 0.000 0.404 436 R N 1.600 122.015 120.500 -0.142 0.000 2.644 436 R HA 0.114 4.452 4.340 -0.003 0.000 0.265 436 R C 0.313 176.567 176.300 -0.076 0.000 0.985 436 R CA 0.429 56.459 56.100 -0.116 0.000 1.097 436 R CB 0.006 30.207 30.300 -0.165 0.000 0.931 436 R HN 0.471 nan 8.270 nan 0.000 0.419 437 G N 0.175 108.937 108.800 -0.063 0.000 2.736 437 G HA2 0.541 4.499 3.960 -0.003 0.000 0.229 437 G HA3 0.541 4.499 3.960 -0.003 0.000 0.229 437 G C -0.984 173.888 174.900 -0.047 0.000 1.380 437 G CA -0.223 44.850 45.100 -0.046 0.000 1.040 437 G HN 0.732 nan 8.290 nan 0.000 0.568 438 D N 0.000 120.379 120.400 -0.034 0.000 6.856 438 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 438 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 438 D CB 0.000 40.782 40.800 -0.031 0.000 0.688 438 D HN 0.000 nan 8.370 nan 0.000 0.683