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 3cqc_1_B DATA FIRST_RESID 932 DATA SEQUENCE SHMLSWLHEI NSQELEKAHA TLLGLANMET RYFAKKKTLL GLSKLAALAS DATA SEQUENCE DFSEDMLQEK IEEMAEQERF LLHQETLPEQ LLAEKQLNLS AMPVLTAPQL DATA SEQUENCE IGLYICEENR RANEYDFKKA LDLLEYIDXX XXININDLKL EILCKALQRD DATA SEQUENCE NWXXXXXXXX XXXVSKDSIF VKILXXXXXX XXXXXXXLPE VKDLLQADXX DATA SEQUENCE XXXXXXXXXE FVLKANYEYY VQGQI 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 932 S HA 0.000 nan 4.470 nan 0.000 0.327 932 S C 0.000 174.665 174.600 0.108 0.000 1.055 932 S CA 0.000 58.251 58.200 0.085 0.000 1.107 932 S CB 0.000 63.238 63.200 0.064 0.000 0.593 933 H N 4.598 123.704 119.070 0.061 0.000 2.652 933 H HA 0.252 4.809 4.556 0.002 0.000 0.349 933 H C 1.519 176.905 175.328 0.096 0.000 1.099 933 H CA 0.216 56.298 56.048 0.057 0.000 1.417 933 H CB 0.900 30.680 29.762 0.031 0.000 1.457 933 H HN 0.816 nan 8.280 nan 0.000 0.568 934 M N 4.033 123.668 119.600 0.058 0.000 2.557 934 M HA -0.006 4.475 4.480 0.002 0.000 0.259 934 M C 0.116 176.570 176.300 0.256 0.000 1.086 934 M CA 1.411 56.822 55.300 0.186 0.000 1.096 934 M CB 0.146 32.782 32.600 0.061 0.000 1.424 934 M HN 0.415 nan 8.290 nan 0.000 0.488 935 L N -0.448 120.990 121.223 0.359 0.000 2.616 935 L HA 0.198 4.539 4.340 0.002 0.000 0.229 935 L C 2.081 178.909 176.870 -0.070 0.000 1.110 935 L CA -0.239 54.620 54.840 0.032 0.000 0.884 935 L CB -0.141 41.939 42.059 0.035 0.000 1.115 935 L HN 0.273 nan 8.230 nan 0.000 0.481 936 S N 0.751 116.512 115.700 0.101 0.000 2.368 936 S HA -0.151 4.320 4.470 0.002 0.000 0.225 936 S C 1.741 176.422 174.600 0.136 0.000 1.030 936 S CA 1.547 59.808 58.200 0.102 0.000 0.999 936 S CB -0.231 63.067 63.200 0.163 0.000 0.844 936 S HN 0.676 nan 8.310 nan 0.000 0.459 937 W N 2.136 123.486 121.300 0.083 0.000 2.374 937 W HA -0.027 4.634 4.660 0.002 0.000 0.288 937 W C 1.302 177.849 176.519 0.047 0.000 1.218 937 W CA 0.439 57.818 57.345 0.057 0.000 1.245 937 W CB -1.193 28.293 29.460 0.043 0.000 1.126 937 W HN 0.241 nan 8.180 nan 0.000 0.545 938 L N 0.728 121.526 121.223 -0.709 0.000 1.989 938 L HA -0.308 4.033 4.340 0.002 0.000 0.211 938 L C 3.166 179.915 176.870 -0.202 0.000 1.071 938 L CA 2.362 56.837 54.840 -0.608 0.000 0.749 938 L CB -1.674 39.981 42.059 -0.672 0.000 0.890 938 L HN 0.158 nan 8.230 nan 0.000 0.431 939 H N 0.664 119.622 119.070 -0.186 0.000 2.423 939 H HA -0.141 4.416 4.556 0.002 0.000 0.297 939 H C 1.863 177.165 175.328 -0.044 0.000 1.075 939 H CA 1.718 57.705 56.048 -0.103 0.000 1.342 939 H CB 0.291 29.995 29.762 -0.096 0.000 1.395 939 H HN 0.473 nan 8.280 nan 0.000 0.530 940 E N 0.265 120.387 120.200 -0.130 0.000 2.107 940 E HA -0.049 4.302 4.350 0.002 0.000 0.191 940 E C 2.485 179.034 176.600 -0.085 0.000 0.982 940 E CA 0.782 57.110 56.400 -0.121 0.000 0.809 940 E CB 0.199 29.938 29.700 0.066 0.000 0.756 940 E HN 0.452 nan 8.360 nan 0.000 0.459 941 I N 1.475 122.044 120.570 -0.002 0.000 2.286 941 I HA -0.250 3.921 4.170 0.002 0.000 0.248 941 I C 2.196 178.284 176.117 -0.050 0.000 1.115 941 I CA 0.806 62.122 61.300 0.025 0.000 1.392 941 I CB -0.073 38.000 38.000 0.121 0.000 1.065 941 I HN 0.097 nan 8.210 nan 0.000 0.418 942 N N 0.197 118.831 118.700 -0.110 0.000 2.270 942 N HA -0.110 4.631 4.740 0.002 0.000 0.181 942 N C 1.552 176.975 175.510 -0.145 0.000 1.016 942 N CA 1.189 54.169 53.050 -0.117 0.000 0.870 942 N CB 0.093 38.508 38.487 -0.120 0.000 0.979 942 N HN 0.075 nan 8.380 nan 0.000 0.431 943 S N 0.064 115.623 115.700 -0.235 0.000 2.575 943 S HA 0.111 4.582 4.470 0.002 0.000 0.215 943 S C -0.007 174.519 174.600 -0.124 0.000 0.966 943 S CA -0.166 57.907 58.200 -0.211 0.000 0.911 943 S CB 0.193 63.185 63.200 -0.347 0.000 0.780 943 S HN 0.258 nan 8.310 nan 0.000 0.514 944 Q N -0.179 119.564 119.800 -0.095 0.000 2.424 944 Q HA -0.197 4.144 4.340 0.002 0.000 0.234 944 Q C -0.675 175.286 176.000 -0.064 0.000 0.748 944 Q CA 0.747 56.513 55.803 -0.063 0.000 1.286 944 Q CB -1.969 26.736 28.738 -0.055 0.000 1.494 944 Q HN 0.666 nan 8.270 nan 0.000 0.683 945 E N 0.857 121.014 120.200 -0.071 0.000 2.148 945 E HA 0.170 4.521 4.350 0.002 0.000 0.308 945 E C 1.325 177.905 176.600 -0.033 0.000 1.278 945 E CA -0.211 56.156 56.400 -0.055 0.000 1.368 945 E CB -0.060 29.613 29.700 -0.046 0.000 1.229 945 E HN 0.301 nan 8.360 nan 0.000 0.494 946 L N 0.976 122.165 121.223 -0.056 0.000 2.156 946 L HA -0.161 4.180 4.340 0.002 0.000 0.208 946 L C 1.638 178.481 176.870 -0.045 0.000 1.095 946 L CA 0.954 55.772 54.840 -0.035 0.000 0.770 946 L CB -0.038 41.986 42.059 -0.058 0.000 0.914 946 L HN 0.315 nan 8.230 nan 0.000 0.439 947 E N 0.246 120.339 120.200 -0.177 0.000 2.077 947 E HA -0.217 4.133 4.350 0.002 0.000 0.193 947 E C 2.083 178.743 176.600 0.100 0.000 0.989 947 E CA 1.081 57.354 56.400 -0.211 0.000 0.800 947 E CB -0.075 29.355 29.700 -0.449 0.000 0.746 947 E HN 0.253 nan 8.360 nan 0.000 0.452 948 K N 0.169 120.602 120.400 0.055 0.000 2.026 948 K HA -0.068 4.253 4.320 0.002 0.000 0.208 948 K C 2.103 178.778 176.600 0.124 0.000 1.048 948 K CA 1.188 57.531 56.287 0.094 0.000 0.929 948 K CB -0.187 32.353 32.500 0.066 0.000 0.713 948 K HN 0.156 nan 8.250 nan 0.000 0.439 949 A N 0.371 123.271 122.820 0.132 0.000 1.940 949 A HA -0.247 4.074 4.320 0.002 0.000 0.219 949 A C 1.915 179.588 177.584 0.149 0.000 1.176 949 A CA 2.086 54.231 52.037 0.179 0.000 0.631 949 A CB -0.875 18.244 19.000 0.198 0.000 0.814 949 A HN 0.575 nan 8.150 nan 0.000 0.446 950 H N -0.035 119.087 119.070 0.086 0.000 2.321 950 H HA 0.068 4.625 4.556 0.002 0.000 0.300 950 H C 2.089 177.465 175.328 0.080 0.000 1.087 950 H CA 2.018 58.118 56.048 0.087 0.000 1.319 950 H CB -0.375 29.495 29.762 0.181 0.000 1.379 950 H HN 0.349 nan 8.280 nan 0.000 0.501 951 A N -0.300 122.458 122.820 -0.104 0.000 1.883 951 A HA -0.208 4.113 4.320 0.002 0.000 0.217 951 A C 2.681 180.198 177.584 -0.111 0.000 1.186 951 A CA 2.522 54.468 52.037 -0.152 0.000 0.624 951 A CB -1.512 17.515 19.000 0.045 0.000 0.822 951 A HN 0.684 nan 8.150 nan 0.000 0.444 952 T N -1.253 113.296 114.554 -0.008 0.000 2.867 952 T HA -0.031 4.320 4.350 0.002 0.000 0.268 952 T C 1.813 176.504 174.700 -0.015 0.000 1.057 952 T CA 1.450 63.572 62.100 0.036 0.000 1.136 952 T CB -0.448 68.504 68.868 0.140 0.000 0.874 952 T HN 0.293 nan 8.240 nan 0.000 0.466 953 L N 0.092 121.261 121.223 -0.091 0.000 2.056 953 L HA 0.072 4.413 4.340 0.002 0.000 0.207 953 L C 2.578 179.337 176.870 -0.185 0.000 1.078 953 L CA 0.670 55.385 54.840 -0.209 0.000 0.749 953 L CB -0.579 41.298 42.059 -0.304 0.000 0.901 953 L HN 0.271 nan 8.230 nan 0.000 0.433 954 L N 0.224 121.309 121.223 -0.230 0.000 2.012 954 L HA -0.104 4.237 4.340 0.002 0.000 0.210 954 L C 2.377 179.175 176.870 -0.121 0.000 1.073 954 L CA 2.169 56.889 54.840 -0.200 0.000 0.748 954 L CB -1.411 40.461 42.059 -0.311 0.000 0.891 954 L HN 0.189 nan 8.230 nan 0.000 0.431 955 G N -0.426 108.315 108.800 -0.099 0.000 2.514 955 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 955 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 955 G C 1.653 176.533 174.900 -0.034 0.000 1.198 955 G CA 1.169 46.241 45.100 -0.048 0.000 0.780 955 G HN 0.444 nan 8.290 nan 0.000 0.565 956 L N 0.714 121.920 121.223 -0.029 0.000 2.081 956 L HA -0.139 4.202 4.340 0.002 0.000 0.212 956 L C 3.406 180.255 176.870 -0.034 0.000 1.080 956 L CA 1.139 55.969 54.840 -0.016 0.000 0.754 956 L CB -0.426 41.629 42.059 -0.007 0.000 0.893 956 L HN 0.341 nan 8.230 nan 0.000 0.433 957 A N 0.195 122.977 122.820 -0.063 0.000 1.898 957 A HA -0.197 4.124 4.320 0.002 0.000 0.216 957 A C 1.986 179.547 177.584 -0.039 0.000 1.181 957 A CA 1.877 53.877 52.037 -0.061 0.000 0.620 957 A CB -0.726 18.224 19.000 -0.084 0.000 0.819 957 A HN 0.521 nan 8.150 nan 0.000 0.442 958 N N -0.714 117.960 118.700 -0.043 0.000 2.309 958 N HA -0.062 4.679 4.740 0.002 0.000 0.182 958 N C 1.629 177.124 175.510 -0.025 0.000 1.018 958 N CA 1.297 54.325 53.050 -0.038 0.000 0.876 958 N CB -0.217 38.245 38.487 -0.042 0.000 0.972 958 N HN 0.473 nan 8.380 nan 0.000 0.434 959 M N 0.312 119.902 119.600 -0.017 0.000 2.492 959 M HA 0.008 4.489 4.480 0.002 0.000 0.262 959 M C 0.333 176.632 176.300 -0.001 0.000 1.090 959 M CA 0.505 55.800 55.300 -0.009 0.000 1.110 959 M CB 0.200 32.797 32.600 -0.004 0.000 1.407 959 M HN 0.015 nan 8.290 nan 0.000 0.470 960 E N 0.899 121.102 120.200 0.005 0.000 2.338 960 E HA 0.043 4.394 4.350 0.002 0.000 0.272 960 E C 0.710 177.329 176.600 0.032 0.000 1.029 960 E CA 0.481 56.895 56.400 0.023 0.000 0.872 960 E CB 0.706 30.424 29.700 0.029 0.000 1.015 960 E HN 0.280 nan 8.360 nan 0.000 0.417 961 T N 0.643 115.212 114.554 0.025 0.000 3.123 961 T HA 0.116 4.467 4.350 0.002 0.000 0.259 961 T C 1.510 176.198 174.700 -0.021 0.000 0.871 961 T CA -0.165 61.949 62.100 0.022 0.000 0.857 961 T CB -0.273 68.597 68.868 0.003 0.000 1.267 961 T HN 0.373 nan 8.240 nan 0.000 0.556 962 R N 0.006 120.460 120.500 -0.077 0.000 2.148 962 R HA 0.194 4.535 4.340 0.002 0.000 0.223 962 R C -0.611 175.388 176.300 -0.502 0.000 1.088 962 R CA 0.785 56.713 56.100 -0.286 0.000 0.985 962 R CB 0.159 30.287 30.300 -0.288 0.000 0.880 962 R HN 0.511 nan 8.270 nan 0.000 0.451 963 Y N -1.402 118.935 120.300 0.062 0.000 2.361 963 Y HA 0.101 4.652 4.550 0.002 0.000 0.328 963 Y C -0.033 175.932 175.900 0.109 0.000 1.044 963 Y CA -1.087 57.060 58.100 0.078 0.000 1.085 963 Y CB 1.436 39.921 38.460 0.042 0.000 1.194 963 Y HN -0.129 nan 8.280 nan 0.000 0.438 964 F N 2.738 122.784 119.950 0.160 0.000 2.113 964 F HA -0.121 4.407 4.527 0.002 0.000 0.297 964 F C 2.068 177.913 175.800 0.075 0.000 1.103 964 F CA 2.123 60.177 58.000 0.091 0.000 1.248 964 F CB -0.284 38.748 39.000 0.053 0.000 0.999 964 F HN 0.591 nan 8.300 nan 0.000 0.475 965 A N 0.183 123.026 122.820 0.038 0.000 1.948 965 A HA -0.292 4.029 4.320 0.002 0.000 0.220 965 A C 2.313 179.813 177.584 -0.140 0.000 1.177 965 A CA 2.126 54.103 52.037 -0.100 0.000 0.636 965 A CB -0.906 18.091 19.000 -0.006 0.000 0.815 965 A HN 0.510 nan 8.150 nan 0.000 0.449 966 K N -0.341 120.032 120.400 -0.044 0.000 2.062 966 K HA -0.116 4.205 4.320 0.002 0.000 0.205 966 K C 2.181 178.730 176.600 -0.085 0.000 1.051 966 K CA 1.528 57.792 56.287 -0.038 0.000 0.941 966 K CB -0.177 32.361 32.500 0.063 0.000 0.719 966 K HN 0.424 nan 8.250 nan 0.000 0.440 967 K N 0.917 121.258 120.400 -0.098 0.000 2.057 967 K HA -0.180 4.141 4.320 0.002 0.000 0.207 967 K C 1.865 178.348 176.600 -0.195 0.000 1.049 967 K CA 1.612 57.829 56.287 -0.118 0.000 0.931 967 K CB 0.075 32.534 32.500 -0.069 0.000 0.714 967 K HN 0.064 nan 8.250 nan 0.000 0.440 968 K N -0.292 119.908 120.400 -0.333 0.000 2.009 968 K HA -0.114 4.207 4.320 0.002 0.000 0.210 968 K C 2.130 178.611 176.600 -0.198 0.000 1.049 968 K CA 2.125 58.226 56.287 -0.309 0.000 0.929 968 K CB -0.256 31.990 32.500 -0.424 0.000 0.714 968 K HN 0.194 nan 8.250 nan 0.000 0.440 969 T N 2.172 116.618 114.554 -0.180 0.000 2.665 969 T HA -0.172 4.179 4.350 0.002 0.000 0.268 969 T C 1.918 176.512 174.700 -0.176 0.000 1.035 969 T CA 1.375 63.387 62.100 -0.148 0.000 1.151 969 T CB -0.334 68.462 68.868 -0.120 0.000 0.862 969 T HN 0.102 nan 8.240 nan 0.000 0.438 970 L N 0.226 121.340 121.223 -0.182 0.000 2.046 970 L HA -0.049 4.292 4.340 0.002 0.000 0.208 970 L C 2.624 179.378 176.870 -0.193 0.000 1.077 970 L CA 1.078 55.781 54.840 -0.227 0.000 0.747 970 L CB -0.646 41.305 42.059 -0.181 0.000 0.896 970 L HN 0.233 nan 8.230 nan 0.000 0.432 971 L N -0.430 120.708 121.223 -0.141 0.000 2.012 971 L HA -0.200 4.141 4.340 0.002 0.000 0.210 971 L C 2.656 179.475 176.870 -0.085 0.000 1.073 971 L CA 1.703 56.484 54.840 -0.098 0.000 0.748 971 L CB -1.193 40.816 42.059 -0.083 0.000 0.891 971 L HN 0.379 nan 8.230 nan 0.000 0.431 972 G N -0.077 108.661 108.800 -0.102 0.000 2.446 972 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 972 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 972 G C 1.613 176.460 174.900 -0.088 0.000 1.168 972 G CA 0.689 45.739 45.100 -0.083 0.000 0.771 972 G HN 0.245 nan 8.290 nan 0.000 0.551 973 L N 0.610 121.744 121.223 -0.148 0.000 2.043 973 L HA -0.148 4.193 4.340 0.002 0.000 0.212 973 L C 3.131 179.925 176.870 -0.127 0.000 1.075 973 L CA 1.536 56.259 54.840 -0.196 0.000 0.752 973 L CB -0.410 41.398 42.059 -0.419 0.000 0.891 973 L HN 0.383 nan 8.230 nan 0.000 0.432 974 S N -0.465 115.172 115.700 -0.104 0.000 2.383 974 S HA -0.227 4.244 4.470 0.002 0.000 0.227 974 S C 2.072 176.783 174.600 0.185 0.000 1.026 974 S CA 1.471 59.695 58.200 0.041 0.000 0.981 974 S CB -0.050 63.136 63.200 -0.024 0.000 0.818 974 S HN 0.305 nan 8.310 nan 0.000 0.472 975 K N 0.401 120.844 120.400 0.072 0.000 2.057 975 K HA 0.061 4.381 4.320 0.002 0.000 0.206 975 K C 2.105 178.723 176.600 0.029 0.000 1.050 975 K CA 1.176 57.494 56.287 0.051 0.000 0.935 975 K CB -0.221 32.286 32.500 0.011 0.000 0.715 975 K HN 0.377 nan 8.250 nan 0.000 0.439 976 L N 0.358 121.589 121.223 0.014 0.000 2.017 976 L HA -0.180 4.161 4.340 0.002 0.000 0.208 976 L C 2.621 179.510 176.870 0.031 0.000 1.073 976 L CA 1.324 56.172 54.840 0.012 0.000 0.745 976 L CB -0.697 41.360 42.059 -0.002 0.000 0.894 976 L HN 0.293 nan 8.230 nan 0.000 0.432 977 A N 0.210 123.063 122.820 0.054 0.000 1.883 977 A HA -0.236 4.085 4.320 0.002 0.000 0.217 977 A C 2.559 180.188 177.584 0.076 0.000 1.186 977 A CA 1.992 54.076 52.037 0.080 0.000 0.624 977 A CB -0.774 18.304 19.000 0.131 0.000 0.822 977 A HN 0.429 nan 8.150 nan 0.000 0.444 978 A N -0.222 122.643 122.820 0.075 0.000 1.873 978 A HA -0.137 4.184 4.320 0.002 0.000 0.218 978 A C 2.193 179.834 177.584 0.095 0.000 1.193 978 A CA 1.722 53.788 52.037 0.049 0.000 0.629 978 A CB -0.774 18.081 19.000 -0.243 0.000 0.826 978 A HN 0.498 nan 8.150 nan 0.000 0.447 979 L N -1.022 120.223 121.223 0.037 0.000 2.083 979 L HA -0.179 4.162 4.340 0.002 0.000 0.209 979 L C 2.877 179.762 176.870 0.025 0.000 1.083 979 L CA 1.054 55.912 54.840 0.030 0.000 0.752 979 L CB -0.398 41.669 42.059 0.012 0.000 0.899 979 L HN 0.452 nan 8.230 nan 0.000 0.433 980 A N -0.715 122.114 122.820 0.016 0.000 2.169 980 A HA 0.031 4.352 4.320 0.002 0.000 0.212 980 A C 1.488 179.057 177.584 -0.025 0.000 1.153 980 A CA 0.656 52.693 52.037 0.000 0.000 0.756 980 A CB -0.290 18.713 19.000 0.005 0.000 0.813 980 A HN 0.462 nan 8.150 nan 0.000 0.471 981 S N -0.698 114.973 115.700 -0.048 0.000 2.694 981 S HA 0.322 4.793 4.470 0.002 0.000 0.278 981 S C -0.137 174.376 174.600 -0.145 0.000 1.152 981 S CA -0.392 57.717 58.200 -0.152 0.000 1.010 981 S CB 0.591 63.584 63.200 -0.345 0.000 1.104 981 S HN 0.212 nan 8.310 nan 0.000 0.547 982 D N 0.151 120.412 120.400 -0.231 0.000 2.587 982 D HA 0.295 4.936 4.640 0.002 0.000 0.233 982 D C -0.696 175.540 176.300 -0.107 0.000 1.213 982 D CA -0.062 53.859 54.000 -0.132 0.000 0.827 982 D CB -0.373 40.362 40.800 -0.107 0.000 1.006 982 D HN 0.304 nan 8.370 nan 0.000 0.490 983 F N 2.106 122.040 119.950 -0.027 0.000 2.595 983 F HA -0.071 4.457 4.527 0.002 0.000 0.359 983 F C 1.875 177.661 175.800 -0.023 0.000 1.147 983 F CA -0.561 57.421 58.000 -0.029 0.000 1.341 983 F CB 0.288 39.256 39.000 -0.053 0.000 1.104 983 F HN -0.159 nan 8.300 nan 0.000 0.603 984 S N 1.550 117.374 115.700 0.206 0.000 2.596 984 S HA 0.076 4.547 4.470 0.002 0.000 0.260 984 S C 0.917 175.565 174.600 0.081 0.000 1.336 984 S CA -0.559 57.703 58.200 0.103 0.000 0.993 984 S CB 0.591 63.834 63.200 0.073 0.000 0.923 984 S HN 0.681 nan 8.310 nan 0.000 0.567 985 E N 0.978 121.204 120.200 0.044 0.000 2.204 985 E HA -0.150 4.201 4.350 0.002 0.000 0.194 985 E C 0.973 177.573 176.600 -0.000 0.000 0.989 985 E CA 1.497 57.910 56.400 0.021 0.000 0.824 985 E CB -0.322 29.387 29.700 0.014 0.000 0.756 985 E HN 0.731 nan 8.360 nan 0.000 0.477 986 D N 1.100 121.500 120.400 0.001 0.000 2.083 986 D HA -0.144 4.497 4.640 0.002 0.000 0.199 986 D C 1.899 178.169 176.300 -0.050 0.000 0.980 986 D CA 0.884 54.874 54.000 -0.017 0.000 0.851 986 D CB -0.177 40.620 40.800 -0.006 0.000 0.997 986 D HN -0.045 nan 8.370 nan 0.000 0.449 987 M N 0.155 119.725 119.600 -0.050 0.000 2.103 987 M HA -0.161 4.320 4.480 0.002 0.000 0.255 987 M C 2.210 178.333 176.300 -0.296 0.000 1.074 987 M CA 1.076 56.292 55.300 -0.141 0.000 1.090 987 M CB -0.756 31.808 32.600 -0.059 0.000 1.325 987 M HN 0.154 nan 8.290 nan 0.000 0.403 988 L N 0.552 121.656 121.223 -0.198 0.000 2.017 988 L HA -0.220 4.121 4.340 0.002 0.000 0.208 988 L C 2.386 179.152 176.870 -0.174 0.000 1.073 988 L CA 2.075 56.786 54.840 -0.215 0.000 0.745 988 L CB -1.238 40.818 42.059 -0.005 0.000 0.894 988 L HN 0.300 nan 8.230 nan 0.000 0.432 989 Q N -0.215 119.525 119.800 -0.100 0.000 2.112 989 Q HA -0.258 4.083 4.340 0.002 0.000 0.206 989 Q C 2.254 178.202 176.000 -0.087 0.000 0.987 989 Q CA 2.088 57.846 55.803 -0.074 0.000 0.858 989 Q CB -0.409 28.302 28.738 -0.046 0.000 0.905 989 Q HN 0.602 nan 8.270 nan 0.000 0.420 990 E N -0.163 119.970 120.200 -0.112 0.000 2.031 990 E HA -0.186 4.165 4.350 0.002 0.000 0.193 990 E C 1.700 178.229 176.600 -0.118 0.000 0.994 990 E CA 1.220 57.559 56.400 -0.102 0.000 0.800 990 E CB 0.047 29.682 29.700 -0.108 0.000 0.752 990 E HN 0.265 nan 8.360 nan 0.000 0.447 991 K N 0.828 121.104 120.400 -0.207 0.000 2.032 991 K HA -0.165 4.156 4.320 0.002 0.000 0.209 991 K C 2.392 178.926 176.600 -0.111 0.000 1.048 991 K CA 1.091 57.258 56.287 -0.201 0.000 0.927 991 K CB -0.915 31.313 32.500 -0.453 0.000 0.712 991 K HN 0.317 nan 8.250 nan 0.000 0.441 992 I N 1.042 121.542 120.570 -0.117 0.000 2.567 992 I HA -0.248 3.923 4.170 0.002 0.000 0.257 992 I C 2.177 178.274 176.117 -0.034 0.000 1.184 992 I CA 1.372 62.636 61.300 -0.061 0.000 1.451 992 I CB 0.102 38.069 38.000 -0.055 0.000 1.089 992 I HN 0.055 nan 8.210 nan 0.000 0.441 993 E N 1.543 121.721 120.200 -0.038 0.000 2.014 993 E HA -0.274 4.077 4.350 0.002 0.000 0.190 993 E C 2.014 178.613 176.600 -0.002 0.000 0.980 993 E CA 1.858 58.248 56.400 -0.017 0.000 0.807 993 E CB -0.343 29.344 29.700 -0.021 0.000 0.770 993 E HN 0.683 nan 8.360 nan 0.000 0.451 994 E N -0.290 119.907 120.200 -0.006 0.000 2.331 994 E HA -0.246 4.105 4.350 0.002 0.000 0.199 994 E C 1.879 178.492 176.600 0.022 0.000 1.008 994 E CA 1.252 57.658 56.400 0.010 0.000 0.843 994 E CB -0.210 29.493 29.700 0.004 0.000 0.761 994 E HN 0.270 nan 8.360 nan 0.000 0.507 995 M N 0.781 120.392 119.600 0.019 0.000 2.357 995 M HA 0.198 4.679 4.480 0.002 0.000 0.266 995 M C 2.172 178.486 176.300 0.022 0.000 1.095 995 M CA 1.481 56.797 55.300 0.026 0.000 1.156 995 M CB 0.065 32.682 32.600 0.028 0.000 1.365 995 M HN 0.197 nan 8.290 nan 0.000 0.447 996 A N -0.308 122.522 122.820 0.017 0.000 1.972 996 A HA -0.136 4.185 4.320 0.002 0.000 0.219 996 A C 1.917 179.525 177.584 0.039 0.000 1.169 996 A CA 1.831 53.880 52.037 0.019 0.000 0.635 996 A CB -0.690 18.317 19.000 0.012 0.000 0.810 996 A HN 0.498 nan 8.150 nan 0.000 0.446 997 E N -0.438 119.795 120.200 0.056 0.000 2.031 997 E HA -0.202 4.149 4.350 0.002 0.000 0.193 997 E C 2.136 178.800 176.600 0.106 0.000 0.994 997 E CA 1.627 58.087 56.400 0.100 0.000 0.800 997 E CB -0.468 29.293 29.700 0.102 0.000 0.752 997 E HN 0.720 nan 8.360 nan 0.000 0.447 998 Q N 0.242 120.084 119.800 0.070 0.000 2.135 998 Q HA -0.198 4.143 4.340 0.002 0.000 0.204 998 Q C 2.105 178.153 176.000 0.081 0.000 0.981 998 Q CA 2.544 58.385 55.803 0.062 0.000 0.856 998 Q CB -0.133 28.622 28.738 0.030 0.000 0.902 998 Q HN 0.388 nan 8.270 nan 0.000 0.425 999 E N 0.364 120.590 120.200 0.044 0.000 2.208 999 E HA -0.137 4.214 4.350 0.002 0.000 0.193 999 E C 1.755 178.348 176.600 -0.012 0.000 0.988 999 E CA 1.025 57.435 56.400 0.017 0.000 0.828 999 E CB -0.386 29.313 29.700 -0.002 0.000 0.763 999 E HN 0.485 nan 8.360 nan 0.000 0.478 1000 R N -1.284 119.216 120.500 0.000 0.000 2.062 1000 R HA 0.027 4.368 4.340 0.002 0.000 0.231 1000 R C 2.290 178.481 176.300 -0.181 0.000 1.136 1000 R CA 1.459 57.522 56.100 -0.063 0.000 0.948 1000 R CB -0.565 29.770 30.300 0.060 0.000 0.845 1000 R HN 0.505 nan 8.270 nan 0.000 0.430 1001 F N 1.879 121.677 119.950 -0.252 0.000 2.065 1001 F HA -0.225 4.302 4.527 0.001 0.000 0.298 1001 F C 1.937 177.642 175.800 -0.159 0.000 1.112 1001 F CA 1.605 59.375 58.000 -0.384 0.000 1.212 1001 F CB -0.365 38.295 39.000 -0.567 0.000 0.975 1001 F HN -0.082 nan 8.300 nan 0.000 0.476 1002 L N -0.108 121.086 121.223 -0.049 0.000 2.191 1002 L HA -0.189 4.152 4.340 0.002 0.000 0.212 1002 L C 2.360 179.222 176.870 -0.012 0.000 1.103 1002 L CA 0.572 55.439 54.840 0.045 0.000 0.769 1002 L CB -0.743 41.457 42.059 0.236 0.000 0.908 1002 L HN 0.320 nan 8.230 nan 0.000 0.438 1003 L N -0.763 120.370 121.223 -0.149 0.000 2.191 1003 L HA -0.214 4.127 4.340 0.002 0.000 0.212 1003 L C 2.558 179.316 176.870 -0.185 0.000 1.103 1003 L CA 1.771 56.515 54.840 -0.160 0.000 0.769 1003 L CB -0.745 41.172 42.059 -0.237 0.000 0.908 1003 L HN 0.262 nan 8.230 nan 0.000 0.438 1004 H N -0.808 118.168 119.070 -0.157 0.000 2.307 1004 H HA -0.134 4.423 4.556 0.002 0.000 0.303 1004 H C 2.027 177.293 175.328 -0.103 0.000 1.073 1004 H CA 1.759 57.735 56.048 -0.121 0.000 1.338 1004 H CB -0.299 29.343 29.762 -0.199 0.000 1.389 1004 H HN 0.524 nan 8.280 nan 0.000 0.503 1005 Q N 0.816 120.487 119.800 -0.216 0.000 2.226 1005 Q HA -0.164 4.177 4.340 0.002 0.000 0.204 1005 Q C 2.089 177.831 176.000 -0.430 0.000 0.975 1005 Q CA 1.460 57.006 55.803 -0.429 0.000 0.866 1005 Q CB 0.234 28.505 28.738 -0.779 0.000 0.915 1005 Q HN 0.207 nan 8.270 nan 0.000 0.440 1006 E N 0.265 120.339 120.200 -0.210 0.000 2.077 1006 E HA -0.140 4.211 4.350 0.002 0.000 0.193 1006 E C 1.516 178.104 176.600 -0.021 0.000 0.989 1006 E CA 2.014 58.411 56.400 -0.004 0.000 0.800 1006 E CB -0.317 29.487 29.700 0.174 0.000 0.746 1006 E HN 0.517 nan 8.360 nan 0.000 0.452 1007 T N -1.218 113.343 114.554 0.011 0.000 3.219 1007 T HA 0.179 4.530 4.350 0.002 0.000 0.249 1007 T C 0.788 175.528 174.700 0.068 0.000 1.099 1007 T CA -0.293 61.839 62.100 0.053 0.000 0.988 1007 T CB -0.518 68.403 68.868 0.088 0.000 0.999 1007 T HN 0.017 nan 8.240 nan 0.000 0.550 1008 L N 2.509 123.692 121.223 -0.067 0.000 2.628 1008 L HA 0.163 4.504 4.340 0.002 0.000 0.274 1008 L C -1.891 174.894 176.870 -0.141 0.000 1.209 1008 L CA -1.551 53.135 54.840 -0.257 0.000 0.930 1008 L CB -0.277 41.547 42.059 -0.391 0.000 1.183 1008 L HN 0.054 nan 8.230 nan 0.000 0.492 1009 P HA -0.075 nan 4.420 nan 0.000 0.264 1009 P C 0.164 177.421 177.300 -0.071 0.000 1.179 1009 P CA 0.228 63.298 63.100 -0.049 0.000 0.763 1009 P CB 0.435 32.116 31.700 -0.032 0.000 0.806 1010 E N 1.526 121.700 120.200 -0.043 0.000 2.482 1010 E HA -0.132 4.219 4.350 0.002 0.000 0.196 1010 E C 1.079 177.655 176.600 -0.039 0.000 1.047 1010 E CA 0.493 56.868 56.400 -0.041 0.000 0.869 1010 E CB 0.024 29.708 29.700 -0.026 0.000 0.836 1010 E HN 0.460 nan 8.360 nan 0.000 0.520 1011 Q N 0.262 120.039 119.800 -0.038 0.000 2.212 1011 Q HA -0.050 4.291 4.340 0.002 0.000 0.199 1011 Q C 2.071 178.046 176.000 -0.043 0.000 0.950 1011 Q CA 0.727 56.511 55.803 -0.032 0.000 0.863 1011 Q CB -0.011 28.714 28.738 -0.022 0.000 0.944 1011 Q HN 0.339 nan 8.270 nan 0.000 0.465 1012 L N -2.156 119.029 121.223 -0.064 0.000 2.513 1012 L HA 0.191 4.532 4.340 0.002 0.000 0.222 1012 L C 1.394 178.214 176.870 -0.084 0.000 1.096 1012 L CA 0.531 55.326 54.840 -0.076 0.000 0.857 1012 L CB -0.648 41.350 42.059 -0.101 0.000 1.026 1012 L HN 0.131 nan 8.230 nan 0.000 0.469 1013 L N -1.040 120.131 121.223 -0.088 0.000 2.291 1013 L HA 0.345 4.686 4.340 0.002 0.000 0.214 1013 L C 2.302 179.140 176.870 -0.054 0.000 1.120 1013 L CA 1.620 56.411 54.840 -0.082 0.000 0.799 1013 L CB -1.617 40.392 42.059 -0.084 0.000 0.925 1013 L HN 0.153 nan 8.230 nan 0.000 0.446 1014 A N -0.714 122.079 122.820 -0.044 0.000 1.924 1014 A HA 0.074 4.395 4.320 0.002 0.000 0.211 1014 A C 2.193 179.760 177.584 -0.029 0.000 1.198 1014 A CA 0.436 52.455 52.037 -0.031 0.000 0.657 1014 A CB -0.324 18.661 19.000 -0.024 0.000 0.852 1014 A HN 0.366 nan 8.150 nan 0.000 0.454 1015 E N 0.671 120.851 120.200 -0.033 0.000 2.110 1015 E HA -0.134 4.217 4.350 0.002 0.000 0.193 1015 E C 1.103 177.684 176.600 -0.031 0.000 0.988 1015 E CA 0.884 57.267 56.400 -0.029 0.000 0.804 1015 E CB -0.138 29.544 29.700 -0.030 0.000 0.745 1015 E HN 0.391 nan 8.360 nan 0.000 0.458 1016 K N 0.433 120.809 120.400 -0.040 0.000 2.444 1016 K HA -0.006 4.315 4.320 0.002 0.000 0.193 1016 K C 0.568 177.148 176.600 -0.033 0.000 1.024 1016 K CA -0.017 56.245 56.287 -0.041 0.000 1.077 1016 K CB 0.219 32.685 32.500 -0.057 0.000 0.833 1016 K HN 0.189 nan 8.250 nan 0.000 0.517 1017 Q N 0.463 120.246 119.800 -0.029 0.000 2.468 1017 Q HA -0.197 4.144 4.340 0.002 0.000 0.256 1017 Q C -0.602 175.386 176.000 -0.020 0.000 0.984 1017 Q CA 0.192 55.983 55.803 -0.021 0.000 1.110 1017 Q CB -1.282 27.447 28.738 -0.015 0.000 1.527 1017 Q HN 0.311 nan 8.270 nan 0.000 0.535 1018 L N 0.794 121.998 121.223 -0.030 0.000 2.474 1018 L HA 0.121 4.462 4.340 0.002 0.000 0.259 1018 L C 0.641 177.502 176.870 -0.015 0.000 1.232 1018 L CA -0.172 54.650 54.840 -0.029 0.000 0.821 1018 L CB 0.181 42.209 42.059 -0.052 0.000 1.108 1018 L HN 0.129 nan 8.230 nan 0.000 0.495 1019 N N 1.514 120.213 118.700 -0.002 0.000 2.425 1019 N HA 0.184 4.925 4.740 0.002 0.000 0.268 1019 N C 0.827 176.351 175.510 0.023 0.000 0.991 1019 N CA -0.626 52.435 53.050 0.019 0.000 0.931 1019 N CB 1.665 40.180 38.487 0.046 0.000 1.130 1019 N HN 0.433 nan 8.380 nan 0.000 0.493 1020 L N 1.343 122.577 121.223 0.019 0.000 2.017 1020 L HA -0.295 4.046 4.340 0.002 0.000 0.234 1020 L C 1.898 178.802 176.870 0.055 0.000 1.097 1020 L CA 2.355 57.208 54.840 0.022 0.000 0.816 1020 L CB -1.546 40.524 42.059 0.019 0.000 0.914 1020 L HN 0.682 nan 8.230 nan 0.000 0.444 1021 S N -2.454 113.292 115.700 0.076 0.000 2.604 1021 S HA 0.309 4.780 4.470 0.002 0.000 0.235 1021 S C 1.175 175.869 174.600 0.156 0.000 1.043 1021 S CA 0.176 58.451 58.200 0.126 0.000 0.997 1021 S CB 0.346 63.594 63.200 0.080 0.000 0.956 1021 S HN 0.277 nan 8.310 nan 0.000 0.535 1022 A N 2.800 125.698 122.820 0.129 0.000 3.033 1022 A HA 0.655 4.976 4.320 0.002 0.000 0.250 1022 A C 0.335 178.065 177.584 0.242 0.000 1.633 1022 A CA -0.490 51.667 52.037 0.200 0.000 1.290 1022 A CB -1.239 17.835 19.000 0.122 0.000 1.048 1022 A HN 0.827 nan 8.150 nan 0.000 0.648 1023 M N -1.449 118.305 119.600 0.257 0.000 2.520 1023 M HA 0.685 5.166 4.480 0.002 0.000 0.283 1023 M C -3.207 173.170 176.300 0.127 0.000 1.237 1023 M CA -2.115 53.262 55.300 0.130 0.000 0.885 1023 M CB 2.408 35.039 32.600 0.052 0.000 1.727 1023 M HN -0.076 nan 8.290 nan 0.000 0.468 1024 P HA 0.128 nan 4.420 nan 0.000 0.275 1024 P C -0.583 176.767 177.300 0.084 0.000 1.270 1024 P CA -0.374 62.717 63.100 -0.014 0.000 0.791 1024 P CB 0.613 32.275 31.700 -0.064 0.000 1.089 1025 V N 1.883 121.864 119.914 0.113 0.000 2.338 1025 V HA 0.066 4.187 4.120 0.002 0.000 0.255 1025 V C 0.940 177.113 176.094 0.132 0.000 1.082 1025 V CA -0.107 62.313 62.300 0.199 0.000 0.951 1025 V CB -0.873 31.086 31.823 0.226 0.000 1.102 1025 V HN 0.301 nan 8.190 nan 0.000 0.489 1026 L N 4.436 125.695 121.223 0.060 0.000 2.482 1026 L HA 0.251 4.592 4.340 0.002 0.000 0.273 1026 L C 1.073 178.048 176.870 0.175 0.000 1.228 1026 L CA 0.143 55.009 54.840 0.043 0.000 0.827 1026 L CB 0.366 42.387 42.059 -0.065 0.000 1.099 1026 L HN 0.684 nan 8.230 nan 0.000 0.494 1027 T N -1.901 112.744 114.554 0.153 0.000 2.944 1027 T HA 0.469 4.820 4.350 0.002 0.000 0.284 1027 T C 1.026 175.868 174.700 0.236 0.000 1.010 1027 T CA -0.279 61.962 62.100 0.235 0.000 1.025 1027 T CB 1.750 70.696 68.868 0.130 0.000 1.079 1027 T HN 0.615 nan 8.240 nan 0.000 0.516 1028 A N 1.294 124.317 122.820 0.338 0.000 1.927 1028 A HA -0.007 4.314 4.320 0.002 0.000 0.220 1028 A C -0.347 177.325 177.584 0.146 0.000 1.185 1028 A CA 1.617 53.821 52.037 0.278 0.000 0.639 1028 A CB -2.102 17.111 19.000 0.355 0.000 0.820 1028 A HN 0.728 nan 8.150 nan 0.000 0.451 1029 P HA -0.191 nan 4.420 nan 0.000 0.210 1029 P C 1.278 178.609 177.300 0.051 0.000 1.185 1029 P CA 1.693 64.836 63.100 0.072 0.000 0.924 1029 P CB -0.259 31.477 31.700 0.060 0.000 0.786 1030 Q N -1.129 118.696 119.800 0.041 0.000 2.364 1030 Q HA -0.076 4.265 4.340 0.002 0.000 0.209 1030 Q C 2.104 178.097 176.000 -0.012 0.000 0.977 1030 Q CA 0.805 56.614 55.803 0.009 0.000 0.885 1030 Q CB -0.574 28.163 28.738 -0.001 0.000 0.941 1030 Q HN 0.290 nan 8.270 nan 0.000 0.464 1031 L N -0.290 120.940 121.223 0.011 0.000 2.071 1031 L HA -0.117 4.224 4.340 0.002 0.000 0.201 1031 L C 2.041 178.962 176.870 0.085 0.000 1.076 1031 L CA 0.359 55.204 54.840 0.010 0.000 0.755 1031 L CB -0.309 41.770 42.059 0.032 0.000 0.915 1031 L HN 0.253 nan 8.230 nan 0.000 0.445 1032 I N 0.678 121.297 120.570 0.083 0.000 2.145 1032 I HA -0.257 3.914 4.170 0.002 0.000 0.244 1032 I C 2.620 178.775 176.117 0.062 0.000 1.075 1032 I CA 1.982 63.324 61.300 0.071 0.000 1.332 1032 I CB -1.986 36.042 38.000 0.047 0.000 1.033 1032 I HN 0.277 nan 8.210 nan 0.000 0.410 1033 G N 0.175 108.999 108.800 0.039 0.000 2.421 1033 G HA2 -0.204 3.757 3.960 0.002 0.000 0.216 1033 G HA3 -0.204 3.757 3.960 0.002 0.000 0.216 1033 G C 1.861 176.762 174.900 0.001 0.000 1.171 1033 G CA 0.313 45.427 45.100 0.024 0.000 0.775 1033 G HN 0.353 nan 8.290 nan 0.000 0.543 1034 L N -1.148 120.055 121.223 -0.033 0.000 2.291 1034 L HA 0.119 4.460 4.340 0.002 0.000 0.214 1034 L C 2.333 179.120 176.870 -0.138 0.000 1.120 1034 L CA 0.453 55.234 54.840 -0.098 0.000 0.799 1034 L CB -0.040 41.926 42.059 -0.155 0.000 0.925 1034 L HN 0.222 nan 8.230 nan 0.000 0.446 1035 Y N -1.180 119.042 120.300 -0.130 0.000 2.561 1035 Y HA -0.047 4.503 4.550 0.001 0.000 0.291 1035 Y C 1.866 177.602 175.900 -0.274 0.000 1.141 1035 Y CA 0.875 58.857 58.100 -0.197 0.000 1.303 1035 Y CB 0.340 38.672 38.460 -0.215 0.000 1.015 1035 Y HN 0.100 nan 8.280 nan 0.000 0.547 1036 I N -1.302 119.253 120.570 -0.025 0.000 4.240 1036 I HA 0.117 4.288 4.170 0.002 0.000 0.331 1036 I C 0.038 176.175 176.117 0.033 0.000 1.381 1036 I CA -0.063 61.221 61.300 -0.027 0.000 1.136 1036 I CB -0.095 37.964 38.000 0.099 0.000 1.137 1036 I HN -0.060 nan 8.210 nan 0.000 0.411 1037 C N 1.179 120.477 119.300 -0.003 0.000 2.703 1037 C HA -0.051 4.410 4.460 0.002 0.000 0.411 1037 C C 2.001 176.997 174.990 0.011 0.000 1.290 1037 C CA 0.207 59.226 59.018 0.002 0.000 2.054 1037 C CB 0.607 28.332 27.740 -0.025 0.000 2.732 1037 C HN 0.507 nan 8.230 nan 0.000 0.650 1038 E N 0.154 120.365 120.200 0.017 0.000 2.478 1038 E HA -0.105 4.246 4.350 0.002 0.000 0.198 1038 E C 1.453 178.057 176.600 0.006 0.000 1.046 1038 E CA 0.739 57.151 56.400 0.021 0.000 0.870 1038 E CB 0.209 29.922 29.700 0.020 0.000 0.818 1038 E HN 0.608 nan 8.360 nan 0.000 0.527 1039 E N 0.294 120.489 120.200 -0.009 0.000 2.158 1039 E HA -0.136 4.215 4.350 0.002 0.000 0.191 1039 E C 0.714 177.300 176.600 -0.024 0.000 0.982 1039 E CA 0.381 56.770 56.400 -0.019 0.000 0.823 1039 E CB -0.492 29.190 29.700 -0.031 0.000 0.766 1039 E HN 0.068 nan 8.360 nan 0.000 0.468 1040 N N 1.920 120.602 118.700 -0.030 0.000 2.819 1040 N HA -0.004 4.737 4.740 0.002 0.000 0.284 1040 N C 0.778 176.284 175.510 -0.007 0.000 1.196 1040 N CA 0.005 53.034 53.050 -0.035 0.000 1.114 1040 N CB -0.005 38.446 38.487 -0.060 0.000 1.437 1040 N HN 0.007 nan 8.380 nan 0.000 0.518 1041 R N 1.098 121.598 120.500 -0.001 0.000 2.096 1041 R HA -0.016 4.325 4.340 0.002 0.000 0.229 1041 R C 1.281 177.597 176.300 0.027 0.000 1.134 1041 R CA 1.492 57.600 56.100 0.014 0.000 0.917 1041 R CB -0.033 30.272 30.300 0.007 0.000 0.832 1041 R HN 0.428 nan 8.270 nan 0.000 0.430 1042 R N 0.839 121.352 120.500 0.021 0.000 2.395 1042 R HA 0.054 4.395 4.340 0.002 0.000 0.203 1042 R C 0.106 176.437 176.300 0.051 0.000 1.076 1042 R CA 0.165 56.285 56.100 0.033 0.000 1.059 1042 R CB -0.193 30.124 30.300 0.028 0.000 0.860 1042 R HN 0.201 nan 8.270 nan 0.000 0.476 1043 A N 3.113 125.960 122.820 0.045 0.000 2.567 1043 A HA -0.121 4.200 4.320 0.002 0.000 0.263 1043 A C 0.303 177.980 177.584 0.156 0.000 1.030 1043 A CA 0.252 52.305 52.037 0.027 0.000 0.833 1043 A CB -0.384 18.592 19.000 -0.040 0.000 0.924 1043 A HN 0.464 nan 8.150 nan 0.000 0.518 1044 N N 2.171 120.944 118.700 0.122 0.000 2.823 1044 N HA 0.252 4.993 4.740 0.002 0.000 0.324 1044 N C 0.546 176.163 175.510 0.177 0.000 1.336 1044 N CA -0.207 52.931 53.050 0.147 0.000 0.861 1044 N CB -0.045 38.505 38.487 0.105 0.000 1.157 1044 N HN 0.395 nan 8.380 nan 0.000 0.585 1045 E N -0.068 120.118 120.200 -0.024 0.000 2.033 1045 E HA -0.193 4.158 4.350 0.002 0.000 0.199 1045 E C 1.732 178.250 176.600 -0.137 0.000 1.011 1045 E CA 2.106 58.410 56.400 -0.159 0.000 0.815 1045 E CB -0.795 28.612 29.700 -0.487 0.000 0.755 1045 E HN 0.568 nan 8.360 nan 0.000 0.451 1046 Y N 1.147 121.465 120.300 0.030 0.000 2.181 1046 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 1046 Y C 2.021 177.834 175.900 -0.145 0.000 1.146 1046 Y CA 1.253 59.331 58.100 -0.037 0.000 1.164 1046 Y CB -0.625 37.816 38.460 -0.032 0.000 0.982 1046 Y HN 0.000 nan 8.280 nan 0.000 0.515 1047 D N -0.461 119.913 120.400 -0.044 0.000 2.158 1047 D HA -0.188 4.453 4.640 0.002 0.000 0.197 1047 D C 1.720 177.707 176.300 -0.521 0.000 0.995 1047 D CA 1.606 55.395 54.000 -0.351 0.000 0.846 1047 D CB -0.488 40.112 40.800 -0.333 0.000 0.941 1047 D HN 0.333 nan 8.370 nan 0.000 0.456 1048 F N -0.024 119.845 119.950 -0.135 0.000 2.262 1048 F HA 0.085 4.613 4.527 0.001 0.000 0.292 1048 F C 2.224 177.929 175.800 -0.159 0.000 1.081 1048 F CA 0.176 58.094 58.000 -0.137 0.000 1.355 1048 F CB -0.097 38.838 39.000 -0.108 0.000 1.069 1048 F HN -0.242 nan 8.300 nan 0.000 0.506 1049 K N 1.346 121.762 120.400 0.028 0.000 2.074 1049 K HA -0.196 4.125 4.320 0.002 0.000 0.209 1049 K C 1.746 178.305 176.600 -0.068 0.000 1.048 1049 K CA 1.716 57.988 56.287 -0.024 0.000 0.926 1049 K CB -0.234 32.264 32.500 -0.002 0.000 0.713 1049 K HN 0.053 nan 8.250 nan 0.000 0.444 1050 K N -0.463 119.853 120.400 -0.139 0.000 2.097 1050 K HA -0.018 4.303 4.320 0.002 0.000 0.205 1050 K C 2.061 178.429 176.600 -0.388 0.000 1.050 1050 K CA 1.151 57.272 56.287 -0.278 0.000 0.938 1050 K CB -0.232 32.031 32.500 -0.396 0.000 0.718 1050 K HN 0.270 nan 8.250 nan 0.000 0.442 1051 A N 0.794 123.408 122.820 -0.342 0.000 1.978 1051 A HA -0.131 4.190 4.320 0.002 0.000 0.220 1051 A C 1.704 179.223 177.584 -0.110 0.000 1.170 1051 A CA 1.223 53.127 52.037 -0.222 0.000 0.636 1051 A CB -0.269 18.647 19.000 -0.139 0.000 0.810 1051 A HN 0.109 nan 8.150 nan 0.000 0.448 1052 L N -0.031 121.141 121.223 -0.086 0.000 2.558 1052 L HA 0.027 4.368 4.340 0.002 0.000 0.225 1052 L C 0.931 177.766 176.870 -0.058 0.000 1.128 1052 L CA 1.095 55.900 54.840 -0.058 0.000 0.868 1052 L CB -0.876 41.146 42.059 -0.061 0.000 1.006 1052 L HN 0.350 nan 8.230 nan 0.000 0.454 1053 D N -0.558 119.794 120.400 -0.081 0.000 2.240 1053 D HA 0.020 4.661 4.640 0.002 0.000 0.206 1053 D C 1.641 177.952 176.300 0.019 0.000 0.963 1053 D CA 0.395 54.378 54.000 -0.028 0.000 0.863 1053 D CB 0.454 41.259 40.800 0.010 0.000 0.973 1053 D HN 0.242 nan 8.370 nan 0.000 0.501 1054 L N 1.507 122.711 121.223 -0.033 0.000 2.873 1054 L HA 0.044 4.385 4.340 0.002 0.000 0.252 1054 L C 1.306 178.249 176.870 0.122 0.000 1.266 1054 L CA -0.172 54.754 54.840 0.143 0.000 1.111 1054 L CB 0.078 42.144 42.059 0.011 0.000 1.440 1054 L HN -0.052 nan 8.230 nan 0.000 0.427 1055 L N -0.668 120.574 121.223 0.032 0.000 2.425 1055 L HA 0.033 4.374 4.340 0.002 0.000 0.215 1055 L C 2.096 178.938 176.870 -0.046 0.000 1.065 1055 L CA 0.977 55.818 54.840 0.001 0.000 0.842 1055 L CB -0.195 41.850 42.059 -0.023 0.000 1.033 1055 L HN 0.362 nan 8.230 nan 0.000 0.474 1056 E N -0.644 119.449 120.200 -0.177 0.000 2.511 1056 E HA -0.139 4.212 4.350 0.002 0.000 0.196 1056 E C 0.187 176.590 176.600 -0.328 0.000 1.066 1056 E CA 0.394 56.616 56.400 -0.297 0.000 0.871 1056 E CB 0.175 29.620 29.700 -0.424 0.000 0.863 1056 E HN 0.371 nan 8.360 nan 0.000 0.520 1057 Y N -0.348 119.997 120.300 0.075 0.000 2.801 1057 Y HA 0.219 4.769 4.550 0.001 0.000 0.318 1057 Y C 0.798 176.727 175.900 0.048 0.000 1.073 1057 Y CA -0.474 57.669 58.100 0.072 0.000 1.360 1057 Y CB 0.292 38.876 38.460 0.207 0.000 1.220 1057 Y HN 0.133 nan 8.280 nan 0.000 0.536 1058 I N -0.782 119.858 120.570 0.117 0.000 3.098 1058 I HA 0.110 4.281 4.170 0.002 0.000 0.241 1058 I C 0.244 176.390 176.117 0.048 0.000 1.081 1058 I CA 0.853 62.203 61.300 0.083 0.000 1.487 1058 I CB -0.062 37.970 38.000 0.054 0.000 1.366 1058 I HN 0.107 nan 8.210 nan 0.000 0.463 1065 N N 2.208 120.915 118.700 0.012 0.000 2.411 1065 N HA 0.260 5.001 4.740 0.002 0.000 0.261 1065 N C 0.711 176.228 175.510 0.013 0.000 1.248 1065 N CA 0.405 53.462 53.050 0.011 0.000 0.885 1065 N CB 1.182 39.676 38.487 0.012 0.000 1.062 1065 N HN 0.441 nan 8.380 nan 0.000 0.471 1066 I N 1.680 122.256 120.570 0.010 0.000 2.385 1066 I HA -0.118 4.053 4.170 0.002 0.000 0.244 1066 I C 1.362 177.485 176.117 0.009 0.000 1.089 1066 I CA 0.526 61.831 61.300 0.009 0.000 1.410 1066 I CB -0.008 37.994 38.000 0.003 0.000 1.117 1066 I HN 0.391 nan 8.210 nan 0.000 0.429 1067 N N 0.865 119.570 118.700 0.008 0.000 2.515 1067 N HA -0.117 4.624 4.740 0.002 0.000 0.185 1067 N C 1.095 176.613 175.510 0.013 0.000 1.109 1067 N CA 0.758 53.813 53.050 0.009 0.000 0.903 1067 N CB -0.236 38.256 38.487 0.008 0.000 0.969 1067 N HN 0.268 nan 8.380 nan 0.000 0.450 1068 D N 0.742 121.151 120.400 0.014 0.000 2.097 1068 D HA -0.055 4.586 4.640 0.002 0.000 0.195 1068 D C 2.002 178.315 176.300 0.020 0.000 0.989 1068 D CA 0.815 54.825 54.000 0.016 0.000 0.827 1068 D CB -0.014 40.796 40.800 0.016 0.000 0.966 1068 D HN 0.221 nan 8.370 nan 0.000 0.456 1069 L N -0.074 121.162 121.223 0.022 0.000 2.179 1069 L HA -0.041 4.300 4.340 0.002 0.000 0.208 1069 L C 2.213 179.099 176.870 0.026 0.000 1.096 1069 L CA 0.435 55.292 54.840 0.028 0.000 0.779 1069 L CB -0.292 41.785 42.059 0.030 0.000 0.922 1069 L HN -0.056 nan 8.230 nan 0.000 0.443 1070 K N 1.108 121.518 120.400 0.017 0.000 2.144 1070 K HA -0.206 4.115 4.320 0.002 0.000 0.209 1070 K C 1.815 178.421 176.600 0.011 0.000 1.047 1070 K CA 1.772 58.064 56.287 0.009 0.000 0.927 1070 K CB -0.294 32.208 32.500 0.003 0.000 0.716 1070 K HN 0.241 nan 8.250 nan 0.000 0.454 1071 L N -0.866 120.368 121.223 0.018 0.000 2.071 1071 L HA 0.027 4.368 4.340 0.002 0.000 0.201 1071 L C 2.796 179.682 176.870 0.027 0.000 1.076 1071 L CA 1.352 56.206 54.840 0.023 0.000 0.755 1071 L CB -1.257 40.817 42.059 0.025 0.000 0.915 1071 L HN 0.334 nan 8.230 nan 0.000 0.445 1072 E N 1.520 121.738 120.200 0.031 0.000 2.253 1072 E HA -0.284 4.067 4.350 0.002 0.000 0.202 1072 E C 1.877 178.510 176.600 0.054 0.000 1.014 1072 E CA 2.292 58.715 56.400 0.039 0.000 0.823 1072 E CB -1.175 28.549 29.700 0.040 0.000 0.736 1072 E HN 0.716 nan 8.360 nan 0.000 0.478 1073 I N -2.304 118.302 120.570 0.060 0.000 2.339 1073 I HA 0.054 4.225 4.170 0.002 0.000 0.245 1073 I C 2.519 178.645 176.117 0.015 0.000 1.096 1073 I CA 1.026 62.387 61.300 0.101 0.000 1.408 1073 I CB -0.338 37.742 38.000 0.134 0.000 1.092 1073 I HN 0.181 nan 8.210 nan 0.000 0.423 1074 L N 0.196 121.410 121.223 -0.015 0.000 2.349 1074 L HA -0.184 4.157 4.340 0.002 0.000 0.220 1074 L C 2.503 179.352 176.870 -0.035 0.000 1.130 1074 L CA 0.761 55.571 54.840 -0.050 0.000 0.791 1074 L CB -0.804 41.254 42.059 -0.001 0.000 0.918 1074 L HN 0.497 nan 8.230 nan 0.000 0.444 1075 C N 0.174 119.469 119.300 -0.008 0.000 2.541 1075 C HA -0.112 4.349 4.460 0.002 0.000 0.282 1075 C C 2.599 177.577 174.990 -0.021 0.000 1.263 1075 C CA 0.597 59.617 59.018 0.004 0.000 1.709 1075 C CB -0.519 27.234 27.740 0.023 0.000 2.097 1075 C HN 0.440 nan 8.230 nan 0.000 0.480 1076 K N 1.397 121.794 120.400 -0.005 0.000 2.515 1076 K HA 0.027 4.348 4.320 0.002 0.000 0.196 1076 K C 1.673 178.195 176.600 -0.130 0.000 1.038 1076 K CA 0.930 57.222 56.287 0.008 0.000 0.967 1076 K CB -0.176 32.393 32.500 0.114 0.000 0.780 1076 K HN 0.480 nan 8.250 nan 0.000 0.483 1077 A N 0.612 123.233 122.820 -0.331 0.000 2.206 1077 A HA 0.044 4.365 4.320 0.002 0.000 0.211 1077 A C 1.734 179.102 177.584 -0.360 0.000 1.158 1077 A CA 0.746 52.364 52.037 -0.697 0.000 0.761 1077 A CB -0.141 18.424 19.000 -0.726 0.000 0.801 1077 A HN 0.178 nan 8.150 nan 0.000 0.473 1078 L N -2.183 118.929 121.223 -0.186 0.000 2.547 1078 L HA 0.017 4.358 4.340 0.002 0.000 0.218 1078 L C 2.398 179.192 176.870 -0.127 0.000 1.048 1078 L CA 0.281 55.049 54.840 -0.120 0.000 0.859 1078 L CB -0.364 41.709 42.059 0.024 0.000 1.128 1078 L HN 0.279 nan 8.230 nan 0.000 0.483 1079 Q N 0.602 120.361 119.800 -0.069 0.000 2.248 1079 Q HA -0.238 4.103 4.340 0.002 0.000 0.208 1079 Q C 2.502 178.460 176.000 -0.070 0.000 0.984 1079 Q CA 1.985 57.763 55.803 -0.041 0.000 0.875 1079 Q CB -0.359 28.376 28.738 -0.005 0.000 0.910 1079 Q HN 0.568 nan 8.270 nan 0.000 0.433 1080 R N 0.998 121.442 120.500 -0.094 0.000 2.161 1080 R HA -0.070 4.271 4.340 0.002 0.000 0.213 1080 R C 1.523 177.714 176.300 -0.182 0.000 1.055 1080 R CA 1.214 57.261 56.100 -0.088 0.000 0.996 1080 R CB -0.758 29.528 30.300 -0.022 0.000 0.901 1080 R HN 0.204 nan 8.270 nan 0.000 0.456 1081 D N 0.644 120.861 120.400 -0.305 0.000 2.309 1081 D HA -0.151 4.490 4.640 0.002 0.000 0.212 1081 D C 0.002 175.958 176.300 -0.574 0.000 0.968 1081 D CA 1.024 54.697 54.000 -0.545 0.000 0.882 1081 D CB -0.485 39.803 40.800 -0.855 0.000 0.918 1081 D HN 0.534 nan 8.370 nan 0.000 0.503 1082 N N 0.230 118.730 118.700 -0.334 0.000 2.629 1082 N HA -0.229 4.512 4.740 0.002 0.000 0.278 1082 N C -0.630 174.799 175.510 -0.135 0.000 1.102 1082 N CA 0.242 53.187 53.050 -0.174 0.000 0.759 1082 N CB -0.937 37.484 38.487 -0.110 0.000 0.911 1082 N HN 0.246 nan 8.380 nan 0.000 0.553 1096 S N 0.183 115.806 115.700 -0.128 0.000 2.371 1096 S HA 0.001 4.472 4.470 0.002 0.000 0.219 1096 S C 1.784 176.352 174.600 -0.053 0.000 1.040 1096 S CA 1.003 59.142 58.200 -0.101 0.000 0.958 1096 S CB -0.264 62.849 63.200 -0.146 0.000 0.860 1096 S HN 0.356 nan 8.310 nan 0.000 0.487 1097 K N 1.538 121.915 120.400 -0.038 0.000 2.160 1097 K HA -0.142 4.178 4.320 0.002 0.000 0.206 1097 K C 1.599 178.389 176.600 0.316 0.000 1.047 1097 K CA 1.663 58.026 56.287 0.126 0.000 0.930 1097 K CB -0.740 31.862 32.500 0.169 0.000 0.720 1097 K HN 0.439 nan 8.250 nan 0.000 0.450 1098 D N 0.219 120.726 120.400 0.180 0.000 2.092 1098 D HA -0.140 4.501 4.640 0.002 0.000 0.193 1098 D C 2.028 178.422 176.300 0.157 0.000 0.994 1098 D CA 2.024 56.117 54.000 0.156 0.000 0.828 1098 D CB -0.354 40.511 40.800 0.109 0.000 0.963 1098 D HN 0.247 nan 8.370 nan 0.000 0.450 1099 S N 0.688 116.432 115.700 0.073 0.000 2.383 1099 S HA -0.134 4.337 4.470 0.002 0.000 0.227 1099 S C 2.335 176.936 174.600 0.002 0.000 1.026 1099 S CA 0.977 59.188 58.200 0.019 0.000 0.981 1099 S CB -0.902 62.271 63.200 -0.045 0.000 0.818 1099 S HN 0.555 nan 8.310 nan 0.000 0.472 1100 I N -1.864 118.700 120.570 -0.011 0.000 2.286 1100 I HA -0.054 4.117 4.170 0.002 0.000 0.248 1100 I C 2.114 178.157 176.117 -0.124 0.000 1.115 1100 I CA 1.436 62.676 61.300 -0.101 0.000 1.392 1100 I CB -0.671 37.223 38.000 -0.177 0.000 1.065 1100 I HN 0.111 nan 8.210 nan 0.000 0.418 1101 F N 1.447 121.377 119.950 -0.033 0.000 2.186 1101 F HA -0.065 4.463 4.527 0.001 0.000 0.299 1101 F C 2.552 178.344 175.800 -0.014 0.000 1.090 1101 F CA 1.424 59.413 58.000 -0.018 0.000 1.307 1101 F CB -0.677 38.316 39.000 -0.011 0.000 1.019 1101 F HN -0.143 nan 8.300 nan 0.000 0.489 1102 V N 0.357 120.370 119.914 0.165 0.000 2.453 1102 V HA -0.340 3.781 4.120 0.002 0.000 0.252 1102 V C 2.472 178.593 176.094 0.044 0.000 1.068 1102 V CA 2.453 64.804 62.300 0.084 0.000 1.070 1102 V CB -1.360 30.495 31.823 0.053 0.000 0.664 1102 V HN 0.451 nan 8.190 nan 0.000 0.461 1103 K N 0.299 120.707 120.400 0.012 0.000 2.426 1103 K HA 0.173 4.494 4.320 0.002 0.000 0.193 1103 K C 1.673 178.266 176.600 -0.012 0.000 1.028 1103 K CA 0.988 57.270 56.287 -0.009 0.000 1.047 1103 K CB -0.658 31.813 32.500 -0.048 0.000 0.821 1103 K HN 0.766 nan 8.250 nan 0.000 0.513 1104 I N -1.668 118.892 120.570 -0.018 0.000 2.500 1104 I HA 0.106 4.276 4.170 0.002 0.000 0.252 1104 I C 0.890 177.009 176.117 0.004 0.000 1.142 1104 I CA -0.074 61.210 61.300 -0.027 0.000 1.451 1104 I CB -0.509 37.453 38.000 -0.064 0.000 1.093 1104 I HN 0.190 nan 8.210 nan 0.000 0.430 1120 P HA -0.075 nan 4.420 nan 0.000 0.250 1120 P C 0.802 178.121 177.300 0.031 0.000 1.239 1120 P CA 1.050 64.171 63.100 0.036 0.000 0.756 1120 P CB 0.098 31.811 31.700 0.022 0.000 1.013 1121 E N -1.059 119.159 120.200 0.029 0.000 2.170 1121 E HA 0.004 4.355 4.350 0.002 0.000 0.191 1121 E C 0.580 177.196 176.600 0.026 0.000 0.981 1121 E CA 0.185 56.594 56.400 0.015 0.000 0.830 1121 E CB 0.077 29.774 29.700 -0.005 0.000 0.775 1121 E HN 0.093 nan 8.360 nan 0.000 0.470 1122 V N 1.618 121.565 119.914 0.055 0.000 3.051 1122 V HA 0.263 4.384 4.120 0.002 0.000 0.306 1122 V C 0.474 176.611 176.094 0.072 0.000 1.083 1122 V CA 0.172 62.524 62.300 0.086 0.000 1.104 1122 V CB 0.740 32.688 31.823 0.208 0.000 1.027 1122 V HN 0.179 nan 8.190 nan 0.000 0.483 1123 K N 0.797 121.238 120.400 0.068 0.000 2.185 1123 K HA 0.591 4.912 4.320 0.002 0.000 0.240 1123 K C -0.111 176.517 176.600 0.046 0.000 0.983 1123 K CA -0.172 56.143 56.287 0.047 0.000 0.873 1123 K CB 1.589 34.110 32.500 0.035 0.000 1.118 1123 K HN 0.838 nan 8.250 nan 0.000 0.441 1124 D N -0.719 119.698 120.400 0.028 0.000 3.028 1124 D HA 0.187 4.828 4.640 0.002 0.000 0.205 1124 D C 2.251 178.558 176.300 0.010 0.000 1.489 1124 D CA 1.543 55.553 54.000 0.016 0.000 1.452 1124 D CB -0.439 40.365 40.800 0.006 0.000 1.052 1124 D HN 0.469 nan 8.370 nan 0.000 0.221 1125 L N 1.935 123.161 121.223 0.006 0.000 1.997 1125 L HA 0.010 4.351 4.340 0.002 0.000 0.216 1125 L C 3.344 180.218 176.870 0.007 0.000 1.074 1125 L CA 3.851 58.693 54.840 0.003 0.000 0.763 1125 L CB -2.328 39.732 42.059 0.002 0.000 0.890 1125 L HN 0.389 nan 8.230 nan 0.000 0.434 1126 L N -1.467 119.762 121.223 0.010 0.000 2.083 1126 L HA -0.224 4.117 4.340 0.002 0.000 0.209 1126 L C 2.525 179.405 176.870 0.016 0.000 1.083 1126 L CA 2.971 57.818 54.840 0.012 0.000 0.752 1126 L CB -1.635 40.431 42.059 0.013 0.000 0.899 1126 L HN 0.818 nan 8.230 nan 0.000 0.433 1127 Q N -0.358 119.454 119.800 0.020 0.000 2.047 1127 Q HA -0.320 4.021 4.340 0.002 0.000 0.211 1127 Q C 2.447 178.459 176.000 0.021 0.000 1.005 1127 Q CA 2.829 58.647 55.803 0.025 0.000 0.866 1127 Q CB -0.345 28.413 28.738 0.033 0.000 0.938 1127 Q HN 0.765 nan 8.270 nan 0.000 0.414 1128 A N 0.985 123.814 122.820 0.016 0.000 1.883 1128 A HA -0.176 4.145 4.320 0.002 0.000 0.217 1128 A C 0.749 178.340 177.584 0.012 0.000 1.186 1128 A CA 1.258 53.303 52.037 0.013 0.000 0.624 1128 A CB -0.899 18.105 19.000 0.006 0.000 0.822 1128 A HN 0.599 nan 8.150 nan 0.000 0.444 1142 F N 2.019 121.892 119.950 -0.129 0.000 2.074 1142 F HA 0.139 4.666 4.527 0.002 0.000 0.293 1142 F C 2.687 178.364 175.800 -0.205 0.000 1.116 1142 F CA 2.131 60.042 58.000 -0.147 0.000 1.212 1142 F CB -1.164 37.747 39.000 -0.149 0.000 0.998 1142 F HN 0.037 nan 8.300 nan 0.000 0.471 1143 V N 0.122 119.846 119.914 -0.316 0.000 2.453 1143 V HA -0.041 4.080 4.120 0.002 0.000 0.247 1143 V C 2.470 178.381 176.094 -0.304 0.000 1.048 1143 V CA 1.928 63.971 62.300 -0.429 0.000 1.049 1143 V CB -0.824 30.469 31.823 -0.884 0.000 0.672 1143 V HN 0.618 nan 8.190 nan 0.000 0.457 1144 L N 0.738 121.826 121.223 -0.225 0.000 2.010 1144 L HA -0.320 4.021 4.340 0.002 0.000 0.219 1144 L C 3.188 179.980 176.870 -0.129 0.000 1.077 1144 L CA 3.017 57.780 54.840 -0.127 0.000 0.773 1144 L CB -0.921 41.096 42.059 -0.071 0.000 0.892 1144 L HN 0.591 nan 8.230 nan 0.000 0.436 1145 K N -0.168 120.159 120.400 -0.121 0.000 2.057 1145 K HA -0.096 4.225 4.320 0.002 0.000 0.207 1145 K C 2.186 178.714 176.600 -0.121 0.000 1.049 1145 K CA 1.559 57.782 56.287 -0.106 0.000 0.931 1145 K CB -1.357 31.090 32.500 -0.089 0.000 0.714 1145 K HN 0.472 nan 8.250 nan 0.000 0.440 1146 A N 1.331 124.064 122.820 -0.146 0.000 1.892 1146 A HA -0.228 4.093 4.320 0.002 0.000 0.218 1146 A C 2.530 180.026 177.584 -0.147 0.000 1.188 1146 A CA 2.831 54.780 52.037 -0.146 0.000 0.631 1146 A CB -1.572 17.318 19.000 -0.182 0.000 0.822 1146 A HN 0.855 nan 8.150 nan 0.000 0.447 1147 N N -1.823 116.773 118.700 -0.174 0.000 2.142 1147 N HA -0.129 4.612 4.740 0.002 0.000 0.186 1147 N C 2.117 177.492 175.510 -0.225 0.000 1.023 1147 N CA 2.183 55.111 53.050 -0.203 0.000 0.852 1147 N CB -1.344 37.009 38.487 -0.224 0.000 0.998 1147 N HN 1.137 nan 8.380 nan 0.000 0.424 1148 Y N -0.309 119.880 120.300 -0.185 0.000 2.688 1148 Y HA 0.405 4.956 4.550 0.002 0.000 0.311 1148 Y C 2.428 178.263 175.900 -0.110 0.000 1.185 1148 Y CA 1.940 59.951 58.100 -0.149 0.000 1.336 1148 Y CB -1.653 36.745 38.460 -0.103 0.000 1.015 1148 Y HN 0.847 nan 8.280 nan 0.000 0.522 1149 E N -2.191 117.942 120.200 -0.112 0.000 2.288 1149 E HA 0.099 4.450 4.350 0.002 0.000 0.200 1149 E C 2.112 178.664 176.600 -0.079 0.000 0.880 1149 E CA 0.894 57.244 56.400 -0.083 0.000 0.971 1149 E CB -1.206 28.448 29.700 -0.077 0.000 0.954 1149 E HN 1.269 nan 8.360 nan 0.000 0.489 1150 Y N -0.621 119.622 120.300 -0.095 0.000 2.274 1150 Y HA 0.062 4.613 4.550 0.002 0.000 0.290 1150 Y C 2.782 178.633 175.900 -0.082 0.000 1.145 1150 Y CA 2.854 60.905 58.100 -0.081 0.000 1.203 1150 Y CB -1.718 36.690 38.460 -0.087 0.000 0.984 1150 Y HN 0.788 nan 8.280 nan 0.000 0.533 1151 Y N -0.632 119.594 120.300 -0.124 0.000 2.181 1151 Y HA 0.058 4.609 4.550 0.002 0.000 0.288 1151 Y C 2.977 178.852 175.900 -0.043 0.000 1.146 1151 Y CA 2.469 60.506 58.100 -0.105 0.000 1.164 1151 Y CB -1.172 37.182 38.460 -0.176 0.000 0.982 1151 Y HN 0.643 nan 8.280 nan 0.000 0.515 1152 V N 0.138 120.024 119.914 -0.046 0.000 2.231 1152 V HA -0.267 3.854 4.120 0.002 0.000 0.248 1152 V C 2.296 178.380 176.094 -0.017 0.000 1.054 1152 V CA 4.564 66.849 62.300 -0.026 0.000 1.015 1152 V CB -1.737 30.068 31.823 -0.030 0.000 0.638 1152 V HN 0.696 nan 8.190 nan 0.000 0.444 1153 Q N 0.004 119.791 119.800 -0.023 0.000 2.291 1153 Q HA 0.092 4.433 4.340 0.002 0.000 0.206 1153 Q C 2.346 178.342 176.000 -0.006 0.000 0.976 1153 Q CA 2.372 58.166 55.803 -0.015 0.000 0.875 1153 Q CB -1.214 27.513 28.738 -0.019 0.000 0.927 1153 Q HN 1.024 nan 8.270 nan 0.000 0.450 1154 G N -0.316 108.481 108.800 -0.005 0.000 2.417 1154 G HA2 -0.164 3.797 3.960 0.002 0.000 0.212 1154 G HA3 -0.164 3.797 3.960 0.002 0.000 0.212 1154 G C 1.524 176.436 174.900 0.021 0.000 1.187 1154 G CA 0.824 45.930 45.100 0.010 0.000 0.804 1154 G HN 0.586 nan 8.290 nan 0.000 0.534 1155 Q N 0.128 119.942 119.800 0.023 0.000 2.297 1155 Q HA 0.143 4.484 4.340 0.002 0.000 0.204 1155 Q C 1.634 177.645 176.000 0.018 0.000 0.962 1155 Q CA 0.648 56.469 55.803 0.030 0.000 0.879 1155 Q CB -0.352 28.408 28.738 0.037 0.000 0.947 1155 Q HN 0.461 nan 8.270 nan 0.000 0.462 1156 I N 0.000 120.576 120.570 0.010 0.000 2.984 1156 I HA 0.000 4.171 4.170 0.002 0.000 0.288 1156 I CA 0.000 61.304 61.300 0.006 0.000 1.566 1156 I CB 0.000 38.001 38.000 0.001 0.000 1.214 1156 I HN 0.000 nan 8.210 nan 0.000 0.494