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 2gjt_1_B DATA FIRST_RESID 914 DATA SEQUENCE SMNPVQLDDF DAYIKDMAKD SDYKFSLQFE ELKLIGLDIP HFAADLPLNR DATA SEQUENCE CKNRYTNILP YDFSRVRLVX XXXXXGADYI NANYIPGYNS PQEYIATQGP DATA SEQUENCE LPETRNDFWK MVLQQKSQII VMLTQCNEKR RVKCDHYWPF TEEPIAYGDI DATA SEQUENCE TVEMISEEEQ DDWACRHFRI NYADEMQDVM HFNYTAWPDX XXXXANAAES DATA SEQUENCE ILQFVHMVRQ QATKSKGPMI IHCSAGVGRT GTFIALDRLL QHIRDHEFVD DATA SEQUENCE ILGLVSEMRS YRMSMVQTEE QYIFIHQCVQ LMWMKKKQ 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 914 S HA 0.000 nan 4.470 nan 0.000 0.327 914 S C 0.000 174.630 174.600 0.051 0.000 1.055 914 S CA 0.000 58.217 58.200 0.028 0.000 1.107 914 S CB 0.000 63.208 63.200 0.013 0.000 0.593 915 M N 2.022 121.651 119.600 0.048 0.000 2.457 915 M HA 0.591 5.072 4.480 0.003 0.000 0.300 915 M C -0.880 175.453 176.300 0.056 0.000 1.141 915 M CA -0.373 54.959 55.300 0.054 0.000 0.901 915 M CB 2.213 34.831 32.600 0.029 0.000 1.687 915 M HN 0.253 nan 8.290 nan 0.000 0.449 916 N N 3.039 121.779 118.700 0.067 0.000 2.751 916 N HA 0.358 5.099 4.740 0.003 0.000 0.238 916 N C -2.930 172.570 175.510 -0.017 0.000 1.351 916 N CA -1.226 51.846 53.050 0.037 0.000 0.751 916 N CB 1.673 40.215 38.487 0.092 0.000 1.342 916 N HN 0.190 nan 8.380 nan 0.000 0.540 917 P HA 0.181 nan 4.420 nan 0.000 0.276 917 P C -0.770 176.481 177.300 -0.081 0.000 1.230 917 P CA -0.229 62.871 63.100 -0.001 0.000 0.776 917 P CB 1.399 33.081 31.700 -0.030 0.000 0.888 918 V N 3.512 123.383 119.914 -0.071 0.000 2.588 918 V HA 0.203 4.325 4.120 0.003 0.000 0.304 918 V C 0.381 176.475 176.094 0.000 0.000 1.042 918 V CA -0.897 61.321 62.300 -0.137 0.000 0.877 918 V CB 1.741 33.341 31.823 -0.372 0.000 0.996 918 V HN 0.457 nan 8.190 nan 0.000 0.425 919 Q N 2.749 122.539 119.800 -0.016 0.000 2.361 919 Q HA 0.234 4.576 4.340 0.003 0.000 0.276 919 Q C 1.095 177.012 176.000 -0.138 0.000 1.022 919 Q CA 0.095 55.882 55.803 -0.026 0.000 0.898 919 Q CB 1.099 29.820 28.738 -0.028 0.000 1.246 919 Q HN 0.659 nan 8.270 nan 0.000 0.410 920 L N 1.398 122.408 121.223 -0.355 0.000 2.141 920 L HA -0.220 4.122 4.340 0.003 0.000 0.209 920 L C 1.414 177.755 176.870 -0.882 0.000 1.094 920 L CA 0.817 55.136 54.840 -0.868 0.000 0.763 920 L CB -0.223 40.979 42.059 -1.429 0.000 0.908 920 L HN 0.537 nan 8.230 nan 0.000 0.437 921 D N 0.523 120.651 120.400 -0.454 0.000 2.126 921 D HA -0.216 4.426 4.640 0.003 0.000 0.190 921 D C 1.448 177.752 176.300 0.006 0.000 1.001 921 D CA 1.561 55.521 54.000 -0.066 0.000 0.841 921 D CB -0.213 40.604 40.800 0.028 0.000 0.949 921 D HN 0.342 nan 8.370 nan 0.000 0.446 922 D N -1.207 119.186 120.400 -0.011 0.000 2.339 922 D HA -0.013 4.628 4.640 0.003 0.000 0.217 922 D C 1.428 177.785 176.300 0.096 0.000 1.050 922 D CA -0.144 53.884 54.000 0.047 0.000 0.856 922 D CB -0.145 40.670 40.800 0.025 0.000 0.922 922 D HN 0.204 nan 8.370 nan 0.000 0.518 923 F N 2.237 122.134 119.950 -0.089 0.000 2.234 923 F HA -0.125 4.403 4.527 0.003 0.000 0.296 923 F C 2.272 178.129 175.800 0.096 0.000 1.089 923 F CA 1.693 59.681 58.000 -0.020 0.000 1.343 923 F CB -0.174 38.703 39.000 -0.205 0.000 1.040 923 F HN 0.015 nan 8.300 nan 0.000 0.498 924 D N 0.231 120.756 120.400 0.209 0.000 2.104 924 D HA -0.171 4.471 4.640 0.003 0.000 0.194 924 D C 2.238 178.564 176.300 0.044 0.000 0.994 924 D CA 1.689 55.782 54.000 0.155 0.000 0.830 924 D CB -1.160 39.772 40.800 0.220 0.000 0.959 924 D HN 0.467 nan 8.370 nan 0.000 0.452 925 A N -0.796 122.057 122.820 0.055 0.000 1.865 925 A HA 0.010 4.331 4.320 0.003 0.000 0.217 925 A C 2.220 179.785 177.584 -0.031 0.000 1.191 925 A CA 2.073 54.121 52.037 0.019 0.000 0.623 925 A CB -1.057 17.968 19.000 0.042 0.000 0.826 925 A HN 0.668 nan 8.150 nan 0.000 0.444 926 Y N 1.633 121.832 120.300 -0.167 0.000 2.030 926 Y HA -0.312 4.239 4.550 0.003 0.000 0.272 926 Y C 2.105 177.803 175.900 -0.336 0.000 1.185 926 Y CA 2.375 60.329 58.100 -0.243 0.000 1.120 926 Y CB -0.483 37.809 38.460 -0.281 0.000 0.955 926 Y HN 0.451 nan 8.280 nan 0.000 0.495 927 I N -2.217 118.066 120.570 -0.478 0.000 2.830 927 I HA -0.137 4.034 4.170 0.003 0.000 0.263 927 I C 1.914 177.818 176.117 -0.356 0.000 1.230 927 I CA 1.200 62.173 61.300 -0.546 0.000 1.480 927 I CB -0.602 37.209 38.000 -0.315 0.000 1.095 927 I HN -0.068 nan 8.210 nan 0.000 0.455 928 K N 0.575 120.837 120.400 -0.230 0.000 2.097 928 K HA -0.173 4.149 4.320 0.003 0.000 0.205 928 K C 1.673 178.157 176.600 -0.193 0.000 1.050 928 K CA 1.801 58.001 56.287 -0.146 0.000 0.938 928 K CB -0.927 31.528 32.500 -0.075 0.000 0.718 928 K HN 0.637 nan 8.250 nan 0.000 0.442 929 D N -0.074 120.164 120.400 -0.270 0.000 2.149 929 D HA -0.060 4.582 4.640 0.003 0.000 0.201 929 D C 1.854 177.919 176.300 -0.392 0.000 0.972 929 D CA 0.989 54.831 54.000 -0.265 0.000 0.835 929 D CB -0.050 40.610 40.800 -0.233 0.000 0.966 929 D HN 0.026 nan 8.370 nan 0.000 0.476 930 M N 0.612 119.781 119.600 -0.717 0.000 2.082 930 M HA -0.094 4.387 4.480 0.003 0.000 0.258 930 M C 2.349 178.246 176.300 -0.671 0.000 1.069 930 M CA 1.474 56.117 55.300 -1.095 0.000 1.102 930 M CB -1.477 29.741 32.600 -2.304 0.000 1.336 930 M HN 0.144 nan 8.290 nan 0.000 0.404 931 A N 0.704 123.309 122.820 -0.359 0.000 1.968 931 A HA -0.095 4.226 4.320 0.003 0.000 0.217 931 A C 1.287 178.886 177.584 0.025 0.000 1.169 931 A CA 0.707 52.773 52.037 0.049 0.000 0.638 931 A CB -0.543 18.523 19.000 0.110 0.000 0.812 931 A HN 0.597 nan 8.150 nan 0.000 0.446 932 K N -0.071 120.305 120.400 -0.040 0.000 2.202 932 K HA 0.466 4.787 4.320 0.003 0.000 0.264 932 K C -0.551 176.067 176.600 0.030 0.000 1.010 932 K CA 0.260 56.544 56.287 -0.006 0.000 0.940 932 K CB 0.271 32.756 32.500 -0.026 0.000 0.983 932 K HN 0.109 nan 8.250 nan 0.000 0.475 933 D N 0.801 121.230 120.400 0.048 0.000 2.280 933 D HA 0.247 4.889 4.640 0.003 0.000 0.236 933 D C 0.233 176.566 176.300 0.054 0.000 1.082 933 D CA -0.240 53.777 54.000 0.028 0.000 0.834 933 D CB 1.016 41.814 40.800 -0.003 0.000 1.100 933 D HN 0.732 nan 8.370 nan 0.000 0.486 934 S N 2.437 118.173 115.700 0.060 0.000 3.748 934 S HA -0.163 4.309 4.470 0.003 0.000 0.329 934 S C 0.322 175.001 174.600 0.132 0.000 1.104 934 S CA 0.800 59.047 58.200 0.077 0.000 0.954 934 S CB -1.762 61.472 63.200 0.057 0.000 0.910 934 S HN 0.948 nan 8.310 nan 0.000 0.494 935 D N -1.182 119.309 120.400 0.152 0.000 2.686 935 D HA -0.211 4.431 4.640 0.003 0.000 0.235 935 D C 0.136 176.576 176.300 0.233 0.000 1.160 935 D CA 1.262 55.405 54.000 0.238 0.000 0.645 935 D CB -1.445 39.508 40.800 0.256 0.000 1.039 935 D HN 0.776 nan 8.370 nan 0.000 0.423 936 Y N -0.009 120.316 120.300 0.042 0.000 2.200 936 Y HA -0.159 4.393 4.550 0.003 0.000 0.290 936 Y C 2.415 178.330 175.900 0.026 0.000 1.137 936 Y CA 2.793 60.910 58.100 0.029 0.000 1.163 936 Y CB -0.165 38.295 38.460 0.000 0.000 0.988 936 Y HN 0.239 nan 8.280 nan 0.000 0.518 937 K N -0.547 119.739 120.400 -0.189 0.000 2.103 937 K HA -0.068 4.253 4.320 0.003 0.000 0.204 937 K C 1.866 178.370 176.600 -0.160 0.000 1.052 937 K CA 1.350 57.461 56.287 -0.294 0.000 0.945 937 K CB -1.533 30.781 32.500 -0.310 0.000 0.722 937 K HN 0.333 nan 8.250 nan 0.000 0.443 938 F N 1.695 121.579 119.950 -0.109 0.000 2.065 938 F HA -0.210 4.318 4.527 0.003 0.000 0.298 938 F C 3.051 178.888 175.800 0.062 0.000 1.112 938 F CA 1.757 59.752 58.000 -0.008 0.000 1.212 938 F CB -0.897 38.076 39.000 -0.045 0.000 0.975 938 F HN 0.293 nan 8.300 nan 0.000 0.476 939 S N -0.125 115.700 115.700 0.208 0.000 2.374 939 S HA -0.188 4.283 4.470 0.003 0.000 0.227 939 S C 2.319 176.959 174.600 0.067 0.000 1.037 939 S CA 1.782 60.061 58.200 0.132 0.000 1.024 939 S CB -0.676 62.581 63.200 0.096 0.000 0.861 939 S HN 0.130 nan 8.310 nan 0.000 0.456 940 L N 1.046 122.206 121.223 -0.104 0.000 2.056 940 L HA 0.016 4.357 4.340 0.003 0.000 0.207 940 L C 2.949 179.800 176.870 -0.033 0.000 1.078 940 L CA 1.887 56.646 54.840 -0.135 0.000 0.749 940 L CB -1.814 40.060 42.059 -0.308 0.000 0.901 940 L HN 0.596 nan 8.230 nan 0.000 0.433 941 Q N -1.614 118.209 119.800 0.037 0.000 2.096 941 Q HA -0.251 4.090 4.340 0.003 0.000 0.204 941 Q C 2.247 178.235 176.000 -0.020 0.000 0.982 941 Q CA 2.027 57.880 55.803 0.083 0.000 0.850 941 Q CB -0.282 28.628 28.738 0.286 0.000 0.901 941 Q HN 0.621 nan 8.270 nan 0.000 0.422 942 F N 1.498 121.371 119.950 -0.129 0.000 2.171 942 F HA -0.183 4.345 4.527 0.003 0.000 0.300 942 F C 2.168 177.890 175.800 -0.130 0.000 1.090 942 F CA 1.529 59.393 58.000 -0.228 0.000 1.293 942 F CB 0.097 39.018 39.000 -0.131 0.000 1.013 942 F HN 0.015 nan 8.300 nan 0.000 0.486 943 E N 0.085 120.248 120.200 -0.062 0.000 2.208 943 E HA -0.119 4.232 4.350 0.003 0.000 0.193 943 E C 2.163 178.674 176.600 -0.149 0.000 0.988 943 E CA 1.157 57.498 56.400 -0.098 0.000 0.828 943 E CB -0.082 29.611 29.700 -0.011 0.000 0.763 943 E HN 0.306 nan 8.360 nan 0.000 0.478 944 E N -0.324 119.794 120.200 -0.137 0.000 2.107 944 E HA -0.067 4.284 4.350 0.003 0.000 0.191 944 E C 2.133 178.634 176.600 -0.164 0.000 0.982 944 E CA 0.950 57.281 56.400 -0.115 0.000 0.809 944 E CB -0.409 29.250 29.700 -0.069 0.000 0.756 944 E HN 0.420 nan 8.360 nan 0.000 0.459 945 L N 0.344 121.404 121.223 -0.271 0.000 2.079 945 L HA -0.161 4.181 4.340 0.003 0.000 0.210 945 L C 2.579 179.270 176.870 -0.297 0.000 1.081 945 L CA 1.477 56.129 54.840 -0.314 0.000 0.752 945 L CB -0.426 41.334 42.059 -0.500 0.000 0.896 945 L HN 0.159 nan 8.230 nan 0.000 0.433 946 K N 0.018 120.199 120.400 -0.365 0.000 2.362 946 K HA -0.077 4.244 4.320 0.003 0.000 0.200 946 K C 1.944 178.464 176.600 -0.133 0.000 1.046 946 K CA 0.793 56.919 56.287 -0.269 0.000 0.952 946 K CB -0.033 32.311 32.500 -0.259 0.000 0.753 946 K HN 0.337 nan 8.250 nan 0.000 0.466 947 L N 1.480 122.634 121.223 -0.114 0.000 2.313 947 L HA 0.055 4.397 4.340 0.003 0.000 0.214 947 L C 1.256 178.096 176.870 -0.050 0.000 1.119 947 L CA 0.071 54.870 54.840 -0.068 0.000 0.809 947 L CB -0.393 41.629 42.059 -0.062 0.000 0.933 947 L HN 0.191 nan 8.230 nan 0.000 0.449 948 I N -1.645 118.893 120.570 -0.054 0.000 2.474 948 I HA 0.397 4.569 4.170 0.003 0.000 0.287 948 I C 1.139 177.265 176.117 0.014 0.000 1.048 948 I CA 0.444 61.725 61.300 -0.030 0.000 1.383 948 I CB 0.762 38.746 38.000 -0.027 0.000 1.412 948 I HN 0.298 nan 8.210 nan 0.000 0.531 949 G N 4.598 113.383 108.800 -0.024 0.000 2.205 949 G HA2 -0.275 3.686 3.960 0.003 0.000 0.261 949 G HA3 -0.275 3.686 3.960 0.003 0.000 0.261 949 G C 0.663 175.565 174.900 0.002 0.000 0.980 949 G CA 0.406 45.480 45.100 -0.044 0.000 0.632 949 G HN 0.679 nan 8.290 nan 0.000 0.533 950 L N 0.188 121.419 121.223 0.014 0.000 2.265 950 L HA 0.043 4.384 4.340 0.003 0.000 0.215 950 L C 1.569 178.436 176.870 -0.004 0.000 1.117 950 L CA 1.444 56.305 54.840 0.035 0.000 0.782 950 L CB -0.136 41.930 42.059 0.012 0.000 0.914 950 L HN 0.117 nan 8.230 nan 0.000 0.441 951 D N -0.306 120.054 120.400 -0.066 0.000 2.368 951 D HA 0.228 4.870 4.640 0.003 0.000 0.218 951 D C 0.610 176.820 176.300 -0.150 0.000 1.112 951 D CA 0.156 54.099 54.000 -0.095 0.000 0.834 951 D CB 0.437 41.183 40.800 -0.090 0.000 0.953 951 D HN 0.212 nan 8.370 nan 0.000 0.505 952 I N 2.809 123.261 120.570 -0.197 0.000 2.396 952 I HA 0.128 4.299 4.170 0.003 0.000 0.289 952 I C -2.018 174.014 176.117 -0.142 0.000 1.056 952 I CA -1.693 59.428 61.300 -0.299 0.000 1.365 952 I CB 0.536 38.039 38.000 -0.827 0.000 1.407 952 I HN -0.373 nan 8.210 nan 0.000 0.509 953 P HA 0.013 nan 4.420 nan 0.000 0.266 953 P C -0.673 176.591 177.300 -0.059 0.000 1.195 953 P CA 0.264 63.209 63.100 -0.259 0.000 0.768 953 P CB 0.219 31.874 31.700 -0.075 0.000 0.838 954 H N -0.487 118.518 119.070 -0.108 0.000 2.825 954 H HA 0.385 4.943 4.556 0.003 0.000 0.226 954 H C 0.114 175.430 175.328 -0.019 0.000 1.414 954 H CA -0.500 55.568 56.048 0.034 0.000 1.198 954 H CB -1.249 28.563 29.762 0.084 0.000 2.013 954 H HN 0.086 nan 8.280 nan 0.000 0.530 955 F N 1.464 121.472 119.950 0.098 0.000 2.113 955 F HA -0.009 4.519 4.527 0.003 0.000 0.297 955 F C 2.622 178.461 175.800 0.066 0.000 1.103 955 F CA 1.630 59.666 58.000 0.060 0.000 1.248 955 F CB -0.579 38.436 39.000 0.024 0.000 0.999 955 F HN 0.583 nan 8.300 nan 0.000 0.475 956 A N 0.103 123.087 122.820 0.273 0.000 1.908 956 A HA -0.152 4.169 4.320 0.003 0.000 0.218 956 A C 2.441 179.979 177.584 -0.075 0.000 1.181 956 A CA 1.975 54.094 52.037 0.137 0.000 0.627 956 A CB -1.409 17.726 19.000 0.224 0.000 0.818 956 A HN 0.321 nan 8.150 nan 0.000 0.445 957 A N -0.557 122.286 122.820 0.039 0.000 1.948 957 A HA -0.215 4.106 4.320 0.003 0.000 0.220 957 A C 1.666 179.158 177.584 -0.153 0.000 1.177 957 A CA 1.943 53.913 52.037 -0.112 0.000 0.636 957 A CB -0.435 18.648 19.000 0.138 0.000 0.815 957 A HN 0.482 nan 8.150 nan 0.000 0.449 958 D N -0.760 119.646 120.400 0.010 0.000 2.339 958 D HA 0.185 4.827 4.640 0.003 0.000 0.217 958 D C 0.219 176.524 176.300 0.009 0.000 1.050 958 D CA -0.050 53.971 54.000 0.036 0.000 0.856 958 D CB 0.000 40.883 40.800 0.138 0.000 0.922 958 D HN 0.372 nan 8.370 nan 0.000 0.518 959 L N 1.529 122.731 121.223 -0.036 0.000 2.490 959 L HA 0.021 4.363 4.340 0.003 0.000 0.274 959 L C -1.046 175.789 176.870 -0.058 0.000 1.201 959 L CA -1.122 53.698 54.840 -0.032 0.000 0.869 959 L CB 0.440 42.469 42.059 -0.051 0.000 1.123 959 L HN -0.220 nan 8.230 nan 0.000 0.484 960 P HA -0.207 nan 4.420 nan 0.000 0.217 960 P C 1.368 178.643 177.300 -0.041 0.000 1.151 960 P CA 1.138 64.222 63.100 -0.027 0.000 0.849 960 P CB 0.195 31.888 31.700 -0.011 0.000 0.787 961 L N -1.394 119.801 121.223 -0.046 0.000 2.492 961 L HA 0.034 4.376 4.340 0.003 0.000 0.223 961 L C 1.418 178.249 176.870 -0.065 0.000 1.132 961 L CA 1.391 56.208 54.840 -0.039 0.000 0.850 961 L CB -0.943 41.104 42.059 -0.020 0.000 0.966 961 L HN -0.059 nan 8.230 nan 0.000 0.454 962 N N -0.936 117.678 118.700 -0.143 0.000 2.336 962 N HA 0.050 4.792 4.740 0.003 0.000 0.189 962 N C 1.678 177.073 175.510 -0.191 0.000 1.113 962 N CA 0.163 53.056 53.050 -0.262 0.000 0.858 962 N CB 0.144 38.210 38.487 -0.701 0.000 0.970 962 N HN 0.251 nan 8.380 nan 0.000 0.471 963 R N 0.333 120.768 120.500 -0.108 0.000 2.092 963 R HA -0.044 4.297 4.340 0.003 0.000 0.231 963 R C 2.050 178.331 176.300 -0.032 0.000 1.119 963 R CA 1.423 57.484 56.100 -0.064 0.000 0.970 963 R CB -0.341 29.934 30.300 -0.042 0.000 0.864 963 R HN 0.391 nan 8.270 nan 0.000 0.440 964 C N -0.052 119.235 119.300 -0.021 0.000 2.511 964 C HA 0.152 4.614 4.460 0.003 0.000 0.277 964 C C 1.477 176.472 174.990 0.009 0.000 1.451 964 C CA -0.164 58.848 59.018 -0.009 0.000 1.735 964 C CB -0.624 27.114 27.740 -0.003 0.000 1.704 964 C HN 0.265 nan 8.230 nan 0.000 0.571 965 K N 0.862 121.287 120.400 0.041 0.000 2.367 965 K HA 0.131 4.453 4.320 0.003 0.000 0.194 965 K C -0.328 176.345 176.600 0.121 0.000 1.027 965 K CA 0.131 56.484 56.287 0.110 0.000 1.075 965 K CB 0.053 32.708 32.500 0.258 0.000 0.845 965 K HN 0.500 nan 8.250 nan 0.000 0.529 966 N N 1.423 120.170 118.700 0.077 0.000 2.424 966 N HA 0.088 4.830 4.740 0.003 0.000 0.271 966 N C 0.308 175.791 175.510 -0.046 0.000 0.985 966 N CA -0.067 53.015 53.050 0.053 0.000 0.921 966 N CB 1.729 40.251 38.487 0.059 0.000 1.149 966 N HN 0.039 nan 8.380 nan 0.000 0.492 967 R N 2.172 122.609 120.500 -0.105 0.000 2.092 967 R HA -0.045 4.297 4.340 0.003 0.000 0.231 967 R C -0.400 175.585 176.300 -0.525 0.000 1.119 967 R CA 1.412 57.321 56.100 -0.318 0.000 0.970 967 R CB 0.174 30.252 30.300 -0.369 0.000 0.864 967 R HN 0.499 nan 8.270 nan 0.000 0.440 968 Y N -0.663 119.623 120.300 -0.023 0.000 2.361 968 Y HA 0.156 4.707 4.550 0.002 0.000 0.337 968 Y C 1.184 177.064 175.900 -0.033 0.000 0.965 968 Y CA -0.614 57.471 58.100 -0.026 0.000 1.091 968 Y CB 2.161 40.601 38.460 -0.033 0.000 1.182 968 Y HN 0.011 nan 8.280 nan 0.000 0.450 969 T N -2.495 112.120 114.554 0.101 0.000 2.915 969 T HA -0.182 4.170 4.350 0.003 0.000 0.269 969 T C 1.107 175.818 174.700 0.020 0.000 1.071 969 T CA 1.718 63.843 62.100 0.041 0.000 1.132 969 T CB -0.101 68.782 68.868 0.026 0.000 0.878 969 T HN 0.717 nan 8.240 nan 0.000 0.479 970 N N 0.808 119.532 118.700 0.040 0.000 2.336 970 N HA 0.053 4.795 4.740 0.003 0.000 0.189 970 N C -0.021 175.452 175.510 -0.061 0.000 1.113 970 N CA -0.131 52.908 53.050 -0.018 0.000 0.858 970 N CB 0.099 38.581 38.487 -0.008 0.000 0.970 970 N HN 0.357 nan 8.380 nan 0.000 0.471 971 I N 2.207 122.761 120.570 -0.027 0.000 2.405 971 I HA 0.398 4.570 4.170 0.003 0.000 0.280 971 I C -0.630 175.442 176.117 -0.075 0.000 1.027 971 I CA -0.554 60.707 61.300 -0.064 0.000 1.161 971 I CB 0.963 38.946 38.000 -0.030 0.000 1.300 971 I HN -0.035 nan 8.210 nan 0.000 0.463 972 L N 7.859 128.974 121.223 -0.179 0.000 2.386 972 L HA 0.554 4.896 4.340 0.003 0.000 0.271 972 L C -2.395 174.361 176.870 -0.189 0.000 0.993 972 L CA -1.806 52.932 54.840 -0.170 0.000 0.819 972 L CB 2.813 44.644 42.059 -0.379 0.000 1.294 972 L HN 0.262 nan 8.230 nan 0.000 0.414 973 P HA 0.068 nan 4.420 nan 0.000 0.276 973 P C -1.121 176.210 177.300 0.051 0.000 1.230 973 P CA -0.224 62.818 63.100 -0.098 0.000 0.776 973 P CB 0.369 32.034 31.700 -0.058 0.000 0.888 974 Y N 1.306 121.659 120.300 0.088 0.000 2.597 974 Y HA -0.065 4.487 4.550 0.002 0.000 0.336 974 Y C 1.978 177.942 175.900 0.106 0.000 1.216 974 Y CA 0.421 58.609 58.100 0.145 0.000 1.463 974 Y CB -0.491 38.072 38.460 0.172 0.000 1.303 974 Y HN 0.406 nan 8.280 nan 0.000 0.576 975 D N 2.020 122.633 120.400 0.355 0.000 2.104 975 D HA -0.234 4.408 4.640 0.003 0.000 0.194 975 D C 2.039 178.474 176.300 0.225 0.000 0.994 975 D CA 1.836 55.998 54.000 0.270 0.000 0.830 975 D CB -0.336 40.632 40.800 0.279 0.000 0.959 975 D HN 0.684 nan 8.370 nan 0.000 0.452 976 F N 1.264 121.313 119.950 0.164 0.000 2.293 976 F HA -0.031 4.498 4.527 0.002 0.000 0.300 976 F C 1.973 177.887 175.800 0.190 0.000 1.086 976 F CA 1.334 59.414 58.000 0.133 0.000 1.375 976 F CB -0.558 38.478 39.000 0.060 0.000 1.045 976 F HN -0.090 nan 8.300 nan 0.000 0.516 977 S N 0.798 116.008 115.700 -0.818 0.000 2.559 977 S HA 0.210 4.682 4.470 0.003 0.000 0.226 977 S C 0.719 175.266 174.600 -0.090 0.000 1.000 977 S CA -0.826 57.084 58.200 -0.483 0.000 0.948 977 S CB -0.542 62.232 63.200 -0.710 0.000 0.870 977 S HN 0.570 nan 8.310 nan 0.000 0.497 978 R N 1.180 121.637 120.500 -0.071 0.000 2.590 978 R HA 0.412 4.754 4.340 0.003 0.000 0.274 978 R C -0.755 175.469 176.300 -0.125 0.000 1.061 978 R CA -0.524 55.517 56.100 -0.098 0.000 1.081 978 R CB 0.250 30.533 30.300 -0.029 0.000 0.984 978 R HN 0.043 nan 8.270 nan 0.000 0.448 979 V N 4.157 123.873 119.914 -0.330 0.000 2.470 979 V HA 0.143 4.264 4.120 0.003 0.000 0.276 979 V C 0.778 176.767 176.094 -0.175 0.000 1.040 979 V CA -0.141 61.936 62.300 -0.373 0.000 1.008 979 V CB 0.438 31.913 31.823 -0.579 0.000 0.990 979 V HN 0.700 nan 8.190 nan 0.000 0.477 980 R N 4.295 124.766 120.500 -0.047 0.000 2.297 980 R HA 0.567 4.908 4.340 0.003 0.000 0.308 980 R C -0.645 175.634 176.300 -0.036 0.000 1.029 980 R CA -0.517 55.573 56.100 -0.018 0.000 0.929 980 R CB 0.979 31.305 30.300 0.042 0.000 1.046 980 R HN 0.624 nan 8.270 nan 0.000 0.461 981 L N 3.113 124.310 121.223 -0.044 0.000 2.375 981 L HA 0.363 4.705 4.340 0.003 0.000 0.271 981 L C 0.095 176.957 176.870 -0.014 0.000 1.107 981 L CA -0.615 54.200 54.840 -0.043 0.000 0.806 981 L CB 1.118 43.149 42.059 -0.046 0.000 1.146 981 L HN 0.309 nan 8.230 nan 0.000 0.447 990 A N 0.962 123.822 122.820 0.066 0.000 2.070 990 A HA 0.058 4.379 4.320 0.003 0.000 0.220 990 A C 1.881 179.506 177.584 0.069 0.000 1.159 990 A CA 2.079 54.153 52.037 0.061 0.000 0.656 990 A CB -0.037 18.989 19.000 0.043 0.000 0.800 990 A HN 0.580 nan 8.150 nan 0.000 0.453 991 D N -2.751 117.700 120.400 0.086 0.000 2.328 991 D HA 0.048 4.690 4.640 0.003 0.000 0.221 991 D C 0.122 176.475 176.300 0.088 0.000 1.072 991 D CA -0.352 53.690 54.000 0.071 0.000 0.850 991 D CB -0.575 40.265 40.800 0.066 0.000 0.922 991 D HN 0.436 nan 8.370 nan 0.000 0.516 992 Y N 0.831 121.129 120.300 -0.004 0.000 2.313 992 Y HA 0.497 5.048 4.550 0.002 0.000 0.332 992 Y C -0.733 175.149 175.900 -0.030 0.000 1.071 992 Y CA -1.036 57.058 58.100 -0.010 0.000 1.169 992 Y CB 0.700 39.162 38.460 0.003 0.000 1.192 992 Y HN -0.025 nan 8.280 nan 0.000 0.487 993 I N 5.993 126.109 120.570 -0.757 0.000 2.686 993 I HA 0.298 4.469 4.170 0.003 0.000 0.295 993 I C -1.198 174.322 176.117 -0.995 0.000 1.114 993 I CA -0.887 59.993 61.300 -0.700 0.000 1.038 993 I CB 1.603 39.392 38.000 -0.352 0.000 1.238 993 I HN 0.651 nan 8.210 nan 0.000 0.420 994 N N 6.263 124.578 118.700 -0.642 0.000 2.549 994 N HA 0.483 5.224 4.740 0.003 0.000 0.267 994 N C -1.238 174.108 175.510 -0.272 0.000 1.182 994 N CA 0.313 53.138 53.050 -0.374 0.000 1.019 994 N CB 0.214 38.636 38.487 -0.109 0.000 1.380 994 N HN 0.696 nan 8.380 nan 0.000 0.505 995 A N 3.041 125.682 122.820 -0.299 0.000 2.594 995 A HA 0.575 4.897 4.320 0.003 0.000 0.296 995 A C -1.360 176.065 177.584 -0.266 0.000 1.061 995 A CA -0.904 50.980 52.037 -0.255 0.000 0.689 995 A CB 1.010 19.835 19.000 -0.291 0.000 1.280 995 A HN 0.602 nan 8.150 nan 0.000 0.406 996 N N -0.209 118.356 118.700 -0.225 0.000 2.242 996 N HA 0.603 5.344 4.740 0.003 0.000 0.292 996 N C -1.581 173.833 175.510 -0.159 0.000 1.125 996 N CA -0.457 52.480 53.050 -0.188 0.000 0.783 996 N CB 1.145 39.585 38.487 -0.078 0.000 1.558 996 N HN 0.564 nan 8.380 nan 0.000 0.472 997 Y N 1.069 121.355 120.300 -0.022 0.000 2.411 997 Y HA 0.339 4.890 4.550 0.003 0.000 0.333 997 Y C 0.261 176.164 175.900 0.005 0.000 1.186 997 Y CA -0.123 57.975 58.100 -0.003 0.000 1.381 997 Y CB 0.554 39.003 38.460 -0.018 0.000 1.273 997 Y HN 0.192 nan 8.280 nan 0.000 0.546 998 I N 4.739 125.409 120.570 0.168 0.000 2.499 998 I HA 0.302 4.474 4.170 0.003 0.000 0.288 998 I C -2.690 173.437 176.117 0.017 0.000 1.048 998 I CA -2.746 58.579 61.300 0.042 0.000 1.062 998 I CB 1.787 39.869 38.000 0.137 0.000 1.238 998 I HN 0.309 nan 8.210 nan 0.000 0.426 999 P HA 0.176 nan 4.420 nan 0.000 0.269 999 P C 0.243 177.614 177.300 0.119 0.000 1.209 999 P CA 0.189 63.218 63.100 -0.120 0.000 0.776 999 P CB 0.840 32.397 31.700 -0.238 0.000 0.876 1000 G N 0.409 109.261 108.800 0.086 0.000 2.938 1000 G HA2 0.170 4.131 3.960 0.003 0.000 0.258 1000 G HA3 0.170 4.131 3.960 0.003 0.000 0.258 1000 G C -0.265 174.721 174.900 0.143 0.000 1.356 1000 G CA -0.326 44.891 45.100 0.196 0.000 1.052 1000 G HN 0.414 nan 8.290 nan 0.000 0.550 1001 Y N 0.080 120.411 120.300 0.052 0.000 2.373 1001 Y HA -0.013 4.539 4.550 0.003 0.000 0.293 1001 Y C 2.217 178.122 175.900 0.009 0.000 1.129 1001 Y CA 2.034 60.158 58.100 0.040 0.000 1.226 1001 Y CB 0.335 38.816 38.460 0.036 0.000 1.000 1001 Y HN 0.359 nan 8.280 nan 0.000 0.549 1002 N N -1.025 117.667 118.700 -0.014 0.000 2.463 1002 N HA 0.072 4.814 4.740 0.003 0.000 0.183 1002 N C -0.000 175.454 175.510 -0.094 0.000 1.064 1002 N CA 0.945 53.944 53.050 -0.084 0.000 0.879 1002 N CB 0.358 38.831 38.487 -0.023 0.000 1.148 1002 N HN 0.240 nan 8.380 nan 0.000 0.451 1003 S N -0.285 115.361 115.700 -0.089 0.000 2.556 1003 S HA 0.481 4.952 4.470 0.003 0.000 0.271 1003 S C -2.618 171.927 174.600 -0.091 0.000 1.135 1003 S CA -1.073 57.073 58.200 -0.090 0.000 0.858 1003 S CB 2.635 65.778 63.200 -0.095 0.000 1.114 1003 S HN -0.296 nan 8.310 nan 0.000 0.468 1004 P HA 0.017 nan 4.420 nan 0.000 0.222 1004 P C 0.229 177.455 177.300 -0.124 0.000 1.147 1004 P CA 1.155 64.198 63.100 -0.095 0.000 0.790 1004 P CB 0.036 31.697 31.700 -0.065 0.000 0.780 1005 Q N -1.290 118.438 119.800 -0.120 0.000 2.217 1005 Q HA 0.121 4.463 4.340 0.003 0.000 0.340 1005 Q C 0.916 176.883 176.000 -0.056 0.000 0.893 1005 Q CA -0.131 55.616 55.803 -0.093 0.000 1.142 1005 Q CB 0.386 28.959 28.738 -0.276 0.000 1.288 1005 Q HN 0.244 nan 8.270 nan 0.000 0.426 1006 E N -0.067 120.051 120.200 -0.136 0.000 2.077 1006 E HA -0.120 4.232 4.350 0.003 0.000 0.193 1006 E C -0.422 175.915 176.600 -0.437 0.000 0.989 1006 E CA 1.170 57.366 56.400 -0.340 0.000 0.800 1006 E CB 0.403 29.782 29.700 -0.535 0.000 0.746 1006 E HN 0.262 nan 8.360 nan 0.000 0.452 1007 Y N -0.537 119.795 120.300 0.054 0.000 2.496 1007 Y HA 0.445 4.996 4.550 0.003 0.000 0.331 1007 Y C -0.010 175.930 175.900 0.067 0.000 1.140 1007 Y CA -0.875 57.262 58.100 0.062 0.000 1.166 1007 Y CB 1.118 39.614 38.460 0.060 0.000 1.249 1007 Y HN -0.138 nan 8.280 nan 0.000 0.479 1008 I N 2.261 122.938 120.570 0.178 0.000 2.362 1008 I HA 0.551 4.723 4.170 0.003 0.000 0.289 1008 I C -0.474 175.669 176.117 0.043 0.000 0.994 1008 I CA -0.846 60.466 61.300 0.019 0.000 1.158 1008 I CB 1.277 39.213 38.000 -0.107 0.000 1.315 1008 I HN 0.693 nan 8.210 nan 0.000 0.451 1009 A N 4.709 127.533 122.820 0.007 0.000 2.276 1009 A HA 0.757 5.078 4.320 0.003 0.000 0.316 1009 A C -0.220 177.338 177.584 -0.044 0.000 1.229 1009 A CA -0.303 51.734 52.037 -0.001 0.000 0.851 1009 A CB 1.243 20.240 19.000 -0.005 0.000 1.165 1009 A HN 0.646 nan 8.150 nan 0.000 0.513 1010 T N 0.948 115.494 114.554 -0.015 0.000 2.864 1010 T HA 0.487 4.838 4.350 0.003 0.000 0.299 1010 T C -0.502 174.179 174.700 -0.032 0.000 1.166 1010 T CA -0.561 61.507 62.100 -0.054 0.000 1.007 1010 T CB 1.182 70.010 68.868 -0.066 0.000 1.219 1010 T HN 0.894 nan 8.240 nan 0.000 0.506 1011 Q N 1.258 121.010 119.800 -0.080 0.000 2.417 1011 Q HA 0.493 4.835 4.340 0.003 0.000 0.241 1011 Q C 0.632 176.499 176.000 -0.222 0.000 1.008 1011 Q CA -0.613 55.152 55.803 -0.064 0.000 0.901 1011 Q CB 0.079 28.793 28.738 -0.041 0.000 1.259 1011 Q HN 0.793 nan 8.270 nan 0.000 0.489 1012 G N 2.689 111.414 108.800 -0.124 0.000 2.195 1012 G HA2 0.178 4.140 3.960 0.003 0.000 0.264 1012 G HA3 0.178 4.140 3.960 0.003 0.000 0.264 1012 G C -2.306 172.382 174.900 -0.354 0.000 1.148 1012 G CA -0.791 44.147 45.100 -0.271 0.000 1.023 1012 G HN 0.481 nan 8.290 nan 0.000 0.429 1013 P HA 0.057 nan 4.420 nan 0.000 0.265 1013 P C 0.203 177.372 177.300 -0.220 0.000 1.187 1013 P CA 0.055 62.868 63.100 -0.479 0.000 0.766 1013 P CB 0.688 31.887 31.700 -0.836 0.000 0.820 1014 L N 5.769 126.904 121.223 -0.146 0.000 2.416 1014 L HA 0.324 4.665 4.340 0.003 0.000 0.262 1014 L C -1.177 175.677 176.870 -0.027 0.000 1.093 1014 L CA -1.889 52.907 54.840 -0.074 0.000 0.801 1014 L CB 0.431 42.450 42.059 -0.067 0.000 1.191 1014 L HN 0.286 nan 8.230 nan 0.000 0.459 1015 P HA -0.180 nan 4.420 nan 0.000 0.216 1015 P C 0.761 178.094 177.300 0.054 0.000 1.153 1015 P CA 1.266 64.396 63.100 0.050 0.000 0.858 1015 P CB 0.189 31.916 31.700 0.046 0.000 0.789 1016 E N -1.380 118.837 120.200 0.029 0.000 2.338 1016 E HA -0.080 4.271 4.350 0.003 0.000 0.197 1016 E C 1.493 178.114 176.600 0.036 0.000 1.007 1016 E CA 1.550 57.971 56.400 0.034 0.000 0.849 1016 E CB -0.786 28.926 29.700 0.020 0.000 0.774 1016 E HN 0.394 nan 8.360 nan 0.000 0.506 1017 T N -2.343 112.219 114.554 0.012 0.000 3.040 1017 T HA 0.127 4.479 4.350 0.003 0.000 0.266 1017 T C 1.500 176.193 174.700 -0.012 0.000 1.005 1017 T CA -0.348 61.751 62.100 -0.002 0.000 0.906 1017 T CB 0.058 68.901 68.868 -0.041 0.000 1.082 1017 T HN 0.159 nan 8.240 nan 0.000 0.531 1018 R N 1.516 122.023 120.500 0.012 0.000 2.148 1018 R HA 0.032 4.373 4.340 0.003 0.000 0.227 1018 R C 1.580 177.957 176.300 0.129 0.000 1.103 1018 R CA 1.394 57.489 56.100 -0.009 0.000 0.983 1018 R CB -0.682 29.659 30.300 0.070 0.000 0.874 1018 R HN 0.201 nan 8.270 nan 0.000 0.451 1019 N N 1.198 120.025 118.700 0.212 0.000 2.142 1019 N HA -0.124 4.618 4.740 0.003 0.000 0.186 1019 N C 1.049 176.653 175.510 0.157 0.000 1.023 1019 N CA 1.517 54.729 53.050 0.271 0.000 0.852 1019 N CB -0.375 38.250 38.487 0.229 0.000 0.998 1019 N HN 0.294 nan 8.380 nan 0.000 0.424 1020 D N 0.333 120.777 120.400 0.074 0.000 2.104 1020 D HA -0.153 4.488 4.640 0.003 0.000 0.194 1020 D C 1.747 178.009 176.300 -0.063 0.000 0.994 1020 D CA 0.591 54.593 54.000 0.004 0.000 0.830 1020 D CB -0.520 40.271 40.800 -0.015 0.000 0.959 1020 D HN 0.196 nan 8.370 nan 0.000 0.452 1021 F N 0.283 120.080 119.950 -0.256 0.000 2.065 1021 F HA -0.230 4.299 4.527 0.003 0.000 0.298 1021 F C 2.155 177.707 175.800 -0.414 0.000 1.112 1021 F CA 1.724 59.449 58.000 -0.459 0.000 1.212 1021 F CB -0.621 37.916 39.000 -0.772 0.000 0.975 1021 F HN -0.011 nan 8.300 nan 0.000 0.476 1022 W N 0.891 122.130 121.300 -0.102 0.000 2.338 1022 W HA -0.202 4.460 4.660 0.002 0.000 0.304 1022 W C 2.685 179.092 176.519 -0.186 0.000 1.212 1022 W CA 1.537 58.787 57.345 -0.158 0.000 1.264 1022 W CB -0.534 28.910 29.460 -0.027 0.000 1.142 1022 W HN -0.018 nan 8.180 nan 0.000 0.512 1023 K N 0.571 121.006 120.400 0.059 0.000 2.103 1023 K HA -0.254 4.067 4.320 0.003 0.000 0.207 1023 K C 2.095 178.622 176.600 -0.121 0.000 1.048 1023 K CA 1.861 58.126 56.287 -0.036 0.000 0.930 1023 K CB -0.448 32.025 32.500 -0.044 0.000 0.716 1023 K HN 0.151 nan 8.250 nan 0.000 0.444 1024 M N 0.454 119.922 119.600 -0.220 0.000 2.117 1024 M HA -0.156 4.325 4.480 0.003 0.000 0.262 1024 M C 1.717 177.845 176.300 -0.287 0.000 1.065 1024 M CA 1.443 56.577 55.300 -0.278 0.000 1.114 1024 M CB 0.078 32.444 32.600 -0.389 0.000 1.361 1024 M HN 0.049 nan 8.290 nan 0.000 0.408 1025 V N 0.843 120.524 119.914 -0.389 0.000 2.295 1025 V HA -0.275 3.847 4.120 0.003 0.000 0.246 1025 V C 2.348 178.405 176.094 -0.062 0.000 1.049 1025 V CA 1.799 63.941 62.300 -0.264 0.000 1.024 1025 V CB -0.863 30.827 31.823 -0.223 0.000 0.648 1025 V HN 0.565 nan 8.190 nan 0.000 0.447 1026 L N -0.103 121.113 121.223 -0.013 0.000 1.988 1026 L HA -0.163 4.179 4.340 0.003 0.000 0.207 1026 L C 2.512 179.376 176.870 -0.010 0.000 1.071 1026 L CA 1.925 56.778 54.840 0.023 0.000 0.744 1026 L CB -0.879 41.196 42.059 0.025 0.000 0.893 1026 L HN 0.306 nan 8.230 nan 0.000 0.433 1027 Q N -0.937 118.834 119.800 -0.048 0.000 2.152 1027 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 1027 Q C 1.873 177.862 176.000 -0.019 0.000 0.985 1027 Q CA 1.529 57.306 55.803 -0.044 0.000 0.863 1027 Q CB -0.155 28.543 28.738 -0.066 0.000 0.904 1027 Q HN 0.586 nan 8.270 nan 0.000 0.422 1028 Q N 0.135 119.917 119.800 -0.030 0.000 2.360 1028 Q HA 0.042 4.384 4.340 0.003 0.000 0.202 1028 Q C -0.154 175.852 176.000 0.010 0.000 0.915 1028 Q CA 0.253 56.056 55.803 -0.000 0.000 0.943 1028 Q CB 0.490 29.215 28.738 -0.022 0.000 1.064 1028 Q HN 0.292 nan 8.270 nan 0.000 0.511 1029 K N 0.498 120.903 120.400 0.009 0.000 3.096 1029 K HA -0.142 4.180 4.320 0.003 0.000 0.266 1029 K C -0.092 176.528 176.600 0.032 0.000 1.043 1029 K CA 0.580 56.884 56.287 0.028 0.000 0.758 1029 K CB -1.880 30.637 32.500 0.029 0.000 1.260 1029 K HN 0.066 nan 8.250 nan 0.000 0.481 1030 S N 0.271 115.984 115.700 0.022 0.000 2.564 1030 S HA 0.104 4.576 4.470 0.003 0.000 0.278 1030 S C 0.876 175.523 174.600 0.079 0.000 1.333 1030 S CA -0.126 58.094 58.200 0.034 0.000 1.048 1030 S CB 0.831 64.031 63.200 0.000 0.000 0.900 1030 S HN 0.360 nan 8.310 nan 0.000 0.505 1031 Q N 2.859 122.712 119.800 0.088 0.000 2.164 1031 Q HA 0.402 4.743 4.340 0.003 0.000 0.226 1031 Q C -0.730 175.358 176.000 0.147 0.000 0.813 1031 Q CA 0.152 56.025 55.803 0.117 0.000 0.978 1031 Q CB 0.687 29.476 28.738 0.083 0.000 1.149 1031 Q HN 0.638 nan 8.270 nan 0.000 0.489 1032 I N 1.381 122.042 120.570 0.151 0.000 2.512 1032 I HA 0.413 4.585 4.170 0.003 0.000 0.287 1032 I C -0.896 175.331 176.117 0.183 0.000 1.069 1032 I CA -0.780 60.642 61.300 0.204 0.000 1.056 1032 I CB 2.004 40.109 38.000 0.175 0.000 1.229 1032 I HN -0.052 nan 8.210 nan 0.000 0.429 1033 I N 6.478 127.173 120.570 0.209 0.000 2.404 1033 I HA 0.451 4.623 4.170 0.003 0.000 0.293 1033 I C -0.555 175.557 176.117 -0.009 0.000 0.992 1033 I CA -0.919 60.469 61.300 0.146 0.000 1.149 1033 I CB 2.162 40.334 38.000 0.287 0.000 1.315 1033 I HN 0.155 nan 8.210 nan 0.000 0.446 1034 V N 6.902 126.764 119.914 -0.086 0.000 2.409 1034 V HA 0.413 4.534 4.120 0.003 0.000 0.291 1034 V C -0.263 175.612 176.094 -0.365 0.000 1.020 1034 V CA -0.527 61.648 62.300 -0.208 0.000 0.848 1034 V CB 1.669 33.246 31.823 -0.410 0.000 0.990 1034 V HN 0.719 nan 8.190 nan 0.000 0.430 1035 M N 6.442 125.800 119.600 -0.403 0.000 2.072 1035 M HA 0.541 5.022 4.480 0.003 0.000 0.331 1035 M C -0.988 175.137 176.300 -0.293 0.000 1.004 1035 M CA -0.393 54.566 55.300 -0.568 0.000 0.952 1035 M CB 0.970 33.358 32.600 -0.354 0.000 1.511 1035 M HN 0.575 nan 8.290 nan 0.000 0.422 1036 L N 4.327 125.365 121.223 -0.308 0.000 3.034 1036 L HA 0.396 4.737 4.340 0.003 0.000 0.245 1036 L C 0.146 176.974 176.870 -0.070 0.000 1.295 1036 L CA -0.090 54.670 54.840 -0.133 0.000 1.068 1036 L CB 0.333 42.265 42.059 -0.212 0.000 1.426 1036 L HN 0.732 nan 8.230 nan 0.000 0.531 1037 T N -1.198 113.342 114.554 -0.024 0.000 2.883 1037 T HA 0.426 4.777 4.350 0.003 0.000 0.301 1037 T C -0.832 173.927 174.700 0.098 0.000 1.158 1037 T CA -0.427 61.698 62.100 0.041 0.000 1.007 1037 T CB 1.649 70.546 68.868 0.048 0.000 1.186 1037 T HN 0.159 nan 8.240 nan 0.000 0.499 1038 Q N 0.644 120.510 119.800 0.109 0.000 2.256 1038 Q HA 0.306 4.648 4.340 0.003 0.000 0.232 1038 Q C 1.048 177.137 176.000 0.147 0.000 0.965 1038 Q CA -0.776 55.108 55.803 0.135 0.000 0.908 1038 Q CB 0.834 29.637 28.738 0.109 0.000 1.209 1038 Q HN 0.800 nan 8.270 nan 0.000 0.489 1039 C N 0.678 120.077 119.300 0.166 0.000 2.435 1039 C HA -0.042 4.419 4.460 0.003 0.000 0.279 1039 C C 0.602 175.657 174.990 0.107 0.000 1.321 1039 C CA 0.443 59.547 59.018 0.144 0.000 1.752 1039 C CB -0.807 27.014 27.740 0.135 0.000 1.959 1039 C HN 0.667 nan 8.230 nan 0.000 0.500 1040 N N 0.250 119.008 118.700 0.097 0.000 2.296 1040 N HA 0.405 5.146 4.740 0.003 0.000 0.294 1040 N C -1.312 174.241 175.510 0.071 0.000 1.033 1040 N CA -0.159 52.936 53.050 0.075 0.000 0.839 1040 N CB 1.115 39.640 38.487 0.062 0.000 1.395 1040 N HN 0.365 nan 8.380 nan 0.000 0.479 1041 E N 1.639 121.877 120.200 0.064 0.000 2.241 1041 E HA 0.304 4.655 4.350 0.003 0.000 0.263 1041 E C -0.769 175.860 176.600 0.048 0.000 0.882 1041 E CA -0.814 55.620 56.400 0.058 0.000 0.769 1041 E CB 1.400 31.137 29.700 0.062 0.000 1.185 1041 E HN 0.300 nan 8.360 nan 0.000 0.415 1042 K N 1.082 121.506 120.400 0.041 0.000 3.096 1042 K HA -0.309 4.012 4.320 0.003 0.000 0.266 1042 K C 0.330 176.949 176.600 0.031 0.000 1.043 1042 K CA 1.199 57.506 56.287 0.033 0.000 0.758 1042 K CB -2.593 29.927 32.500 0.032 0.000 1.260 1042 K HN 1.012 nan 8.250 nan 0.000 0.481 1043 R N -0.996 119.523 120.500 0.031 0.000 3.651 1043 R HA -0.247 4.094 4.340 0.003 0.000 0.292 1043 R C -0.062 176.255 176.300 0.030 0.000 1.161 1043 R CA 2.213 58.329 56.100 0.028 0.000 0.787 1043 R CB -2.442 27.871 30.300 0.021 0.000 1.249 1043 R HN 0.548 nan 8.270 nan 0.000 0.476 1044 R N -0.443 120.080 120.500 0.038 0.000 2.561 1044 R HA 0.585 4.926 4.340 0.003 0.000 0.297 1044 R C -0.231 176.098 176.300 0.047 0.000 0.969 1044 R CA -0.789 55.335 56.100 0.041 0.000 0.879 1044 R CB 2.324 32.654 30.300 0.050 0.000 1.178 1044 R HN 0.112 nan 8.270 nan 0.000 0.445 1045 V N 4.561 124.499 119.914 0.039 0.000 2.485 1045 V HA -0.008 4.113 4.120 0.003 0.000 0.287 1045 V C 0.895 177.020 176.094 0.051 0.000 1.022 1045 V CA 0.530 62.853 62.300 0.039 0.000 1.067 1045 V CB 0.724 32.558 31.823 0.019 0.000 0.967 1045 V HN 0.691 nan 8.190 nan 0.000 0.479 1046 K N 2.337 122.780 120.400 0.072 0.000 2.387 1046 K HA 0.308 4.630 4.320 0.003 0.000 0.197 1046 K C 0.087 176.745 176.600 0.097 0.000 1.127 1046 K CA 0.451 56.798 56.287 0.100 0.000 0.950 1046 K CB 0.648 33.212 32.500 0.107 0.000 1.017 1046 K HN 0.631 nan 8.250 nan 0.000 0.519 1047 C N 1.748 121.106 119.300 0.096 0.000 3.006 1047 C HA 0.307 4.768 4.460 0.003 0.000 0.359 1047 C C -1.336 173.716 174.990 0.103 0.000 1.103 1047 C CA -1.228 57.858 59.018 0.114 0.000 1.286 1047 C CB 1.270 29.144 27.740 0.223 0.000 1.694 1047 C HN 0.512 nan 8.230 nan 0.000 0.511 1048 D N 1.858 122.309 120.400 0.085 0.000 2.372 1048 D HA 0.108 4.749 4.640 0.003 0.000 0.243 1048 D C 0.332 176.659 176.300 0.046 0.000 1.121 1048 D CA 0.358 54.405 54.000 0.078 0.000 0.898 1048 D CB 0.520 41.359 40.800 0.066 0.000 1.202 1048 D HN 0.655 nan 8.370 nan 0.000 0.428 1049 H N 4.087 123.023 119.070 -0.222 0.000 3.195 1049 H HA -0.005 4.553 4.556 0.003 0.000 0.241 1049 H C 0.036 174.954 175.328 -0.683 0.000 1.823 1049 H CA -0.103 55.471 56.048 -0.790 0.000 1.466 1049 H CB -0.482 28.782 29.762 -0.829 0.000 1.819 1049 H HN 0.603 nan 8.280 nan 0.000 0.575 1050 Y N 1.450 121.579 120.300 -0.285 0.000 2.680 1050 Y HA 0.030 4.582 4.550 0.003 0.000 0.303 1050 Y C 0.108 176.052 175.900 0.073 0.000 1.166 1050 Y CA -0.878 57.161 58.100 -0.101 0.000 1.344 1050 Y CB -0.723 37.575 38.460 -0.269 0.000 1.002 1050 Y HN 0.318 nan 8.280 nan 0.000 0.537 1051 W N 0.363 121.435 121.300 -0.380 0.000 2.671 1051 W HA 0.785 5.446 4.660 0.002 0.000 0.360 1051 W C -3.036 173.470 176.519 -0.022 0.000 1.128 1051 W CA -3.449 53.767 57.345 -0.216 0.000 1.184 1051 W CB 0.079 29.231 29.460 -0.513 0.000 1.415 1051 W HN -0.389 nan 8.180 nan 0.000 0.604 1052 P HA 0.102 nan 4.420 nan 0.000 0.271 1052 P C -0.112 177.259 177.300 0.118 0.000 1.218 1052 P CA 0.070 63.276 63.100 0.177 0.000 0.780 1052 P CB 0.620 32.459 31.700 0.232 0.000 0.901 1053 F N -0.710 119.301 119.950 0.102 0.000 2.619 1053 F HA 0.058 4.586 4.527 0.003 0.000 0.293 1053 F C 1.656 177.508 175.800 0.087 0.000 1.119 1053 F CA 0.773 58.794 58.000 0.034 0.000 1.445 1053 F CB 0.028 38.941 39.000 -0.146 0.000 1.119 1053 F HN 0.266 nan 8.300 nan 0.000 0.573 1054 T N -4.296 110.411 114.554 0.255 0.000 2.888 1054 T HA 0.217 4.568 4.350 0.003 0.000 0.288 1054 T C 0.720 175.505 174.700 0.142 0.000 1.063 1054 T CA -0.474 61.725 62.100 0.165 0.000 1.010 1054 T CB 1.742 70.676 68.868 0.110 0.000 1.214 1054 T HN -0.213 nan 8.240 nan 0.000 0.533 1055 E N -0.567 119.692 120.200 0.098 0.000 2.418 1055 E HA 0.174 4.526 4.350 0.003 0.000 0.197 1055 E C 1.148 177.783 176.600 0.058 0.000 1.026 1055 E CA 1.006 57.451 56.400 0.076 0.000 0.862 1055 E CB -1.004 28.726 29.700 0.049 0.000 0.799 1055 E HN 0.937 nan 8.360 nan 0.000 0.518 1056 E N 2.224 122.457 120.200 0.055 0.000 2.376 1056 E HA 0.221 4.572 4.350 0.003 0.000 0.266 1056 E C -2.414 174.201 176.600 0.024 0.000 1.009 1056 E CA -1.950 54.468 56.400 0.031 0.000 0.902 1056 E CB -0.764 28.951 29.700 0.024 0.000 0.972 1056 E HN 0.130 nan 8.360 nan 0.000 0.439 1057 P HA 0.301 nan 4.420 nan 0.000 0.271 1057 P C -0.597 176.662 177.300 -0.068 0.000 1.218 1057 P CA -0.385 62.700 63.100 -0.025 0.000 0.780 1057 P CB 0.591 32.272 31.700 -0.031 0.000 0.901 1058 I N 1.188 121.681 120.570 -0.128 0.000 2.498 1058 I HA 0.395 4.566 4.170 0.003 0.000 0.290 1058 I C 0.106 175.971 176.117 -0.420 0.000 1.032 1058 I CA -1.293 59.839 61.300 -0.281 0.000 1.073 1058 I CB 1.615 39.412 38.000 -0.338 0.000 1.251 1058 I HN 0.320 nan 8.210 nan 0.000 0.426 1059 A N 6.681 129.276 122.820 -0.375 0.000 2.309 1059 A HA 0.513 4.835 4.320 0.003 0.000 0.290 1059 A C -1.300 176.027 177.584 -0.428 0.000 1.206 1059 A CA -0.064 51.806 52.037 -0.278 0.000 0.850 1059 A CB -0.232 18.690 19.000 -0.130 0.000 1.118 1059 A HN 0.507 nan 8.150 nan 0.000 0.523 1060 Y N 2.897 123.197 120.300 -0.000 0.000 2.593 1060 Y HA 0.468 5.019 4.550 0.002 0.000 0.331 1060 Y C 1.375 177.336 175.900 0.103 0.000 0.986 1060 Y CA 0.522 58.672 58.100 0.084 0.000 1.262 1060 Y CB 0.837 39.395 38.460 0.163 0.000 1.098 1060 Y HN 1.270 nan 8.280 nan 0.000 0.506 1061 G N 2.333 111.242 108.800 0.182 0.000 2.596 1061 G HA2 -0.355 3.607 3.960 0.003 0.000 0.304 1061 G HA3 -0.355 3.607 3.960 0.003 0.000 0.304 1061 G C 0.544 175.516 174.900 0.120 0.000 1.189 1061 G CA 0.678 45.860 45.100 0.138 0.000 0.986 1061 G HN 0.542 nan 8.290 nan 0.000 0.548 1062 D N 1.117 121.611 120.400 0.156 0.000 2.342 1062 D HA 0.299 4.940 4.640 0.003 0.000 0.221 1062 D C 0.688 177.147 176.300 0.264 0.000 1.101 1062 D CA 0.404 54.529 54.000 0.208 0.000 0.837 1062 D CB 0.547 41.538 40.800 0.319 0.000 0.938 1062 D HN 0.401 nan 8.370 nan 0.000 0.508 1063 I N 0.574 121.261 120.570 0.196 0.000 2.436 1063 I HA 0.132 4.303 4.170 0.003 0.000 0.289 1063 I C -0.045 176.125 176.117 0.088 0.000 1.010 1063 I CA -0.281 61.124 61.300 0.174 0.000 1.098 1063 I CB 2.261 40.364 38.000 0.171 0.000 1.266 1063 I HN -0.365 nan 8.210 nan 0.000 0.434 1064 T N 5.765 120.339 114.554 0.033 0.000 2.795 1064 T HA 0.507 4.859 4.350 0.003 0.000 0.282 1064 T C -0.308 174.339 174.700 -0.088 0.000 0.980 1064 T CA -0.384 61.691 62.100 -0.042 0.000 1.012 1064 T CB 1.440 70.288 68.868 -0.034 0.000 0.936 1064 T HN 0.178 nan 8.240 nan 0.000 0.457 1065 V N 3.652 123.481 119.914 -0.142 0.000 2.495 1065 V HA 0.513 4.634 4.120 0.003 0.000 0.298 1065 V C -0.042 176.002 176.094 -0.083 0.000 1.031 1065 V CA -0.827 61.332 62.300 -0.235 0.000 0.871 1065 V CB 1.765 33.215 31.823 -0.621 0.000 0.988 1065 V HN 0.841 nan 8.190 nan 0.000 0.432 1066 E N 3.762 123.956 120.200 -0.011 0.000 2.199 1066 E HA 0.481 4.832 4.350 0.003 0.000 0.265 1066 E C -0.854 175.856 176.600 0.185 0.000 0.882 1066 E CA -0.812 55.626 56.400 0.064 0.000 0.759 1066 E CB 1.832 31.540 29.700 0.014 0.000 1.148 1066 E HN 0.743 nan 8.360 nan 0.000 0.412 1067 M N 6.331 126.076 119.600 0.243 0.000 2.220 1067 M HA 0.099 4.581 4.480 0.003 0.000 0.343 1067 M C 0.103 176.407 176.300 0.006 0.000 1.470 1067 M CA -0.298 55.121 55.300 0.198 0.000 1.161 1067 M CB 0.441 33.188 32.600 0.246 0.000 1.737 1067 M HN 0.674 nan 8.290 nan 0.000 0.464 1068 I N 1.893 122.378 120.570 -0.142 0.000 2.339 1068 I HA 0.018 4.189 4.170 0.003 0.000 0.245 1068 I C 1.106 177.179 176.117 -0.074 0.000 1.096 1068 I CA 0.921 62.123 61.300 -0.163 0.000 1.408 1068 I CB -0.860 36.894 38.000 -0.409 0.000 1.092 1068 I HN 0.724 nan 8.210 nan 0.000 0.423 1069 S N -0.055 115.596 115.700 -0.081 0.000 2.618 1069 S HA 0.630 5.102 4.470 0.003 0.000 0.277 1069 S C -0.749 173.810 174.600 -0.070 0.000 1.138 1069 S CA -0.692 57.487 58.200 -0.034 0.000 0.844 1069 S CB 3.204 66.410 63.200 0.011 0.000 1.127 1069 S HN 0.212 nan 8.310 nan 0.000 0.474 1070 E N 0.285 120.473 120.200 -0.019 0.000 2.287 1070 E HA 0.310 4.661 4.350 0.003 0.000 0.274 1070 E C -1.680 174.937 176.600 0.028 0.000 0.896 1070 E CA -0.188 56.208 56.400 -0.007 0.000 0.788 1070 E CB 1.589 31.316 29.700 0.045 0.000 1.244 1070 E HN 0.774 nan 8.360 nan 0.000 0.408 1071 E N 4.957 125.179 120.200 0.038 0.000 2.255 1071 E HA 0.197 4.548 4.350 0.003 0.000 0.245 1071 E C -1.130 175.526 176.600 0.094 0.000 0.909 1071 E CA -0.438 56.003 56.400 0.067 0.000 0.747 1071 E CB 1.173 30.922 29.700 0.082 0.000 1.215 1071 E HN 0.438 nan 8.360 nan 0.000 0.424 1072 E N 3.503 123.748 120.200 0.075 0.000 2.249 1072 E HA 0.203 4.555 4.350 0.003 0.000 0.280 1072 E C -0.553 176.059 176.600 0.020 0.000 1.016 1072 E CA -0.078 56.364 56.400 0.071 0.000 0.830 1072 E CB 1.076 30.818 29.700 0.070 0.000 1.081 1072 E HN 0.567 nan 8.360 nan 0.000 0.395 1073 Q N 2.144 121.927 119.800 -0.028 0.000 2.943 1073 Q HA 0.199 4.541 4.340 0.003 0.000 0.328 1073 Q C 0.001 175.866 176.000 -0.225 0.000 0.934 1073 Q CA -0.915 54.794 55.803 -0.157 0.000 0.782 1073 Q CB 0.874 29.446 28.738 -0.277 0.000 1.470 1073 Q HN 0.468 nan 8.270 nan 0.000 0.503 1074 D N 0.772 120.976 120.400 -0.328 0.000 2.077 1074 D HA -0.138 4.504 4.640 0.003 0.000 0.193 1074 D C 0.403 176.534 176.300 -0.282 0.000 0.989 1074 D CA 1.699 55.537 54.000 -0.270 0.000 0.831 1074 D CB 0.109 40.746 40.800 -0.272 0.000 0.979 1074 D HN 0.420 nan 8.370 nan 0.000 0.449 1075 D N -1.105 119.045 120.400 -0.417 0.000 2.369 1075 D HA 0.140 4.781 4.640 0.003 0.000 0.211 1075 D C 0.098 176.249 176.300 -0.248 0.000 1.077 1075 D CA -0.024 53.760 54.000 -0.360 0.000 0.842 1075 D CB 0.403 41.041 40.800 -0.269 0.000 0.947 1075 D HN 0.351 nan 8.370 nan 0.000 0.509 1076 W N 0.022 121.260 121.300 -0.104 0.000 3.057 1076 W HA 0.687 5.349 4.660 0.003 0.000 0.328 1076 W C -2.121 174.467 176.519 0.115 0.000 1.232 1076 W CA -1.694 55.657 57.345 0.011 0.000 1.187 1076 W CB 0.632 30.239 29.460 0.246 0.000 1.417 1076 W HN -0.150 nan 8.180 nan 0.000 0.569 1077 A N 1.208 124.342 122.820 0.523 0.000 2.449 1077 A HA 0.848 5.170 4.320 0.003 0.000 0.302 1077 A C -1.422 176.349 177.584 0.313 0.000 1.048 1077 A CA -0.723 51.525 52.037 0.352 0.000 0.708 1077 A CB 0.997 20.118 19.000 0.202 0.000 1.274 1077 A HN 0.999 nan 8.150 nan 0.000 0.410 1078 C N 0.887 120.299 119.300 0.185 0.000 2.456 1078 C HA 0.871 5.332 4.460 0.003 0.000 0.325 1078 C C 0.203 175.090 174.990 -0.172 0.000 1.217 1078 C CA -0.664 58.316 59.018 -0.063 0.000 1.687 1078 C CB 0.999 28.720 27.740 -0.031 0.000 2.270 1078 C HN 0.902 nan 8.230 nan 0.000 0.499 1079 R N 0.682 120.963 120.500 -0.364 0.000 2.510 1079 R HA 0.308 4.650 4.340 0.003 0.000 0.287 1079 R C -0.887 175.050 176.300 -0.605 0.000 1.084 1079 R CA -0.436 55.367 56.100 -0.496 0.000 0.934 1079 R CB 1.175 31.031 30.300 -0.740 0.000 1.201 1079 R HN 0.913 nan 8.270 nan 0.000 0.431 1080 H N 4.122 122.873 119.070 -0.531 0.000 2.742 1080 H HA 0.235 4.793 4.556 0.002 0.000 0.302 1080 H C -0.865 174.164 175.328 -0.498 0.000 1.069 1080 H CA -0.371 55.434 56.048 -0.405 0.000 1.446 1080 H CB 0.520 30.169 29.762 -0.190 0.000 1.462 1080 H HN 0.296 nan 8.280 nan 0.000 0.499 1081 F N 3.562 123.601 119.950 0.148 0.000 2.422 1081 F HA 0.335 4.864 4.527 0.003 0.000 0.333 1081 F C 0.568 176.316 175.800 -0.087 0.000 1.095 1081 F CA -0.852 57.140 58.000 -0.014 0.000 1.038 1081 F CB 1.215 40.261 39.000 0.077 0.000 1.156 1081 F HN 0.469 nan 8.300 nan 0.000 0.483 1082 R N 2.433 122.951 120.500 0.030 0.000 2.255 1082 R HA 0.824 5.166 4.340 0.003 0.000 0.326 1082 R C -0.826 175.498 176.300 0.041 0.000 0.986 1082 R CA -0.230 55.888 56.100 0.030 0.000 0.847 1082 R CB 0.600 30.875 30.300 -0.041 0.000 1.111 1082 R HN 0.719 nan 8.270 nan 0.000 0.452 1083 I N 3.114 123.719 120.570 0.060 0.000 2.530 1083 I HA 0.584 4.755 4.170 0.003 0.000 0.297 1083 I C -0.764 175.384 176.117 0.052 0.000 1.011 1083 I CA -0.937 60.370 61.300 0.011 0.000 1.107 1083 I CB 1.754 39.767 38.000 0.022 0.000 1.285 1083 I HN 0.925 nan 8.210 nan 0.000 0.436 1084 N N 3.231 121.962 118.700 0.051 0.000 2.396 1084 N HA 0.657 5.399 4.740 0.003 0.000 0.275 1084 N C -1.625 173.977 175.510 0.153 0.000 1.218 1084 N CA -0.700 52.405 53.050 0.092 0.000 0.812 1084 N CB 2.010 40.531 38.487 0.056 0.000 1.592 1084 N HN 1.078 nan 8.380 nan 0.000 0.480 1085 Y N 1.383 121.695 120.300 0.021 0.000 2.401 1085 Y HA 0.585 5.136 4.550 0.002 0.000 0.330 1085 Y C 0.336 176.248 175.900 0.020 0.000 1.071 1085 Y CA 0.604 58.718 58.100 0.023 0.000 1.049 1085 Y CB 0.916 39.397 38.460 0.034 0.000 1.239 1085 Y HN 1.217 nan 8.280 nan 0.000 0.437 1086 A N 2.934 125.459 122.820 -0.492 0.000 5.813 1086 A HA -0.265 4.057 4.320 0.003 0.000 0.291 1086 A C 0.605 178.118 177.584 -0.119 0.000 1.970 1086 A CA 1.473 53.299 52.037 -0.352 0.000 0.717 1086 A CB -2.026 16.712 19.000 -0.436 0.000 1.222 1086 A HN 1.710 nan 8.150 nan 0.000 0.377 1087 D N 0.763 121.121 120.400 -0.069 0.000 2.845 1087 D HA 0.505 5.146 4.640 0.003 0.000 0.235 1087 D C 0.158 176.469 176.300 0.018 0.000 1.158 1087 D CA 1.120 55.108 54.000 -0.019 0.000 0.990 1087 D CB -0.250 nan 40.800 nan 0.000 1.094 1087 D HN 0.804 nan 8.370 nan 0.000 0.486 1088 E N 0.470 120.693 120.200 0.037 0.000 2.454 1088 E HA 0.349 4.701 4.350 0.003 0.000 0.315 1088 E C -1.341 175.308 176.600 0.082 0.000 0.907 1088 E CA -0.378 56.065 56.400 0.072 0.000 0.797 1088 E CB 1.239 31.008 29.700 0.115 0.000 1.396 1088 E HN 0.294 nan 8.360 nan 0.000 0.389 1089 M N 1.450 121.092 119.600 0.069 0.000 2.478 1089 M HA 0.450 4.932 4.480 0.003 0.000 0.327 1089 M C -0.113 176.240 176.300 0.087 0.000 1.187 1089 M CA -0.557 54.788 55.300 0.074 0.000 1.022 1089 M CB 1.559 34.196 32.600 0.061 0.000 1.629 1089 M HN 0.514 nan 8.290 nan 0.000 0.461 1090 Q N -0.190 119.672 119.800 0.103 0.000 2.347 1090 Q HA 0.416 4.758 4.340 0.003 0.000 0.271 1090 Q C -1.493 174.604 176.000 0.162 0.000 1.064 1090 Q CA -0.928 54.948 55.803 0.121 0.000 0.800 1090 Q CB 2.510 31.323 28.738 0.125 0.000 1.304 1090 Q HN 0.884 nan 8.270 nan 0.000 0.438 1091 D N 1.313 121.822 120.400 0.182 0.000 2.329 1091 D HA 0.476 5.118 4.640 0.003 0.000 0.232 1091 D C -0.789 175.659 176.300 0.246 0.000 1.088 1091 D CA -0.076 54.092 54.000 0.280 0.000 0.835 1091 D CB 1.888 42.848 40.800 0.267 0.000 1.078 1091 D HN 0.265 nan 8.370 nan 0.000 0.495 1092 V N 3.537 123.658 119.914 0.345 0.000 2.444 1092 V HA 0.285 4.407 4.120 0.003 0.000 0.294 1092 V C 0.180 176.432 176.094 0.263 0.000 1.022 1092 V CA -0.842 61.649 62.300 0.318 0.000 0.850 1092 V CB 1.857 33.949 31.823 0.450 0.000 0.992 1092 V HN 0.443 nan 8.190 nan 0.000 0.426 1093 M N 4.580 124.244 119.600 0.107 0.000 2.180 1093 M HA 0.397 4.879 4.480 0.003 0.000 0.358 1093 M C -0.314 175.928 176.300 -0.097 0.000 1.233 1093 M CA -0.071 55.155 55.300 -0.123 0.000 1.114 1093 M CB 0.428 32.911 32.600 -0.195 0.000 1.594 1093 M HN 0.735 nan 8.290 nan 0.000 0.467 1094 H N 4.337 123.163 119.070 -0.406 0.000 2.587 1094 H HA 0.403 4.961 4.556 0.002 0.000 0.325 1094 H C -1.841 173.219 175.328 -0.446 0.000 1.012 1094 H CA -0.450 55.464 56.048 -0.224 0.000 1.213 1094 H CB 0.541 30.285 29.762 -0.030 0.000 1.431 1094 H HN 0.458 nan 8.280 nan 0.000 0.492 1095 F N 4.188 124.028 119.950 -0.182 0.000 2.361 1095 F HA 0.156 4.684 4.527 0.002 0.000 0.364 1095 F C 0.615 176.469 175.800 0.091 0.000 1.117 1095 F CA -0.829 57.178 58.000 0.010 0.000 1.071 1095 F CB 0.827 39.762 39.000 -0.108 0.000 1.188 1095 F HN 0.455 nan 8.300 nan 0.000 0.464 1096 N N 3.577 122.460 118.700 0.305 0.000 2.527 1096 N HA 0.080 4.821 4.740 0.003 0.000 0.236 1096 N C -1.376 174.224 175.510 0.149 0.000 0.999 1096 N CA -0.483 52.669 53.050 0.171 0.000 0.935 1096 N CB 0.205 38.790 38.487 0.163 0.000 1.132 1096 N HN 0.481 nan 8.380 nan 0.000 0.511 1097 Y N 2.795 122.919 120.300 -0.293 0.000 2.436 1097 Y HA 0.142 4.693 4.550 0.003 0.000 0.336 1097 Y C 1.353 177.205 175.900 -0.080 0.000 1.049 1097 Y CA 0.315 58.142 58.100 -0.455 0.000 1.294 1097 Y CB 0.712 38.586 38.460 -0.977 0.000 1.179 1097 Y HN 0.572 nan 8.280 nan 0.000 0.520 1098 T N 1.052 115.372 114.554 -0.390 0.000 3.085 1098 T HA 0.375 4.726 4.350 0.003 0.000 0.264 1098 T C 0.811 175.375 174.700 -0.226 0.000 1.019 1098 T CA 0.286 62.281 62.100 -0.176 0.000 0.910 1098 T CB 0.256 69.086 68.868 -0.064 0.000 1.059 1098 T HN 0.583 nan 8.240 nan 0.000 0.542 1099 A N 0.357 122.860 122.820 -0.529 0.000 2.594 1099 A HA 0.353 4.674 4.320 0.003 0.000 0.287 1099 A C 0.182 177.807 177.584 0.069 0.000 1.227 1099 A CA -0.781 51.090 52.037 -0.276 0.000 0.952 1099 A CB -0.343 18.432 19.000 -0.375 0.000 1.161 1099 A HN 0.637 nan 8.150 nan 0.000 0.524 1100 W N 3.008 124.394 121.300 0.144 0.000 2.264 1100 W HA 0.240 4.902 4.660 0.003 0.000 0.331 1100 W C -2.178 174.370 176.519 0.049 0.000 1.364 1100 W CA -1.069 56.405 57.345 0.215 0.000 1.253 1100 W CB 0.643 30.201 29.460 0.162 0.000 1.215 1100 W HN 0.237 nan 8.180 nan 0.000 0.561 1101 P HA 0.437 nan 4.420 nan 0.000 0.293 1101 P C -0.785 176.610 177.300 0.157 0.000 1.298 1101 P CA 0.285 63.389 63.100 0.006 0.000 0.757 1101 P CB 0.537 32.127 31.700 -0.183 0.000 1.262 1109 N N 0.546 119.261 118.700 0.026 0.000 2.571 1109 N HA 0.325 5.067 4.740 0.003 0.000 0.189 1109 N C 1.767 177.313 175.510 0.060 0.000 1.154 1109 N CA 1.889 54.964 53.050 0.041 0.000 0.907 1109 N CB -0.612 37.894 38.487 0.032 0.000 0.977 1109 N HN 1.538 nan 8.380 nan 0.000 0.449 1110 A N 0.712 123.552 122.820 0.034 0.000 1.892 1110 A HA 0.169 4.491 4.320 0.003 0.000 0.218 1110 A C 2.802 180.447 177.584 0.102 0.000 1.188 1110 A CA 2.211 54.252 52.037 0.006 0.000 0.631 1110 A CB -1.033 17.868 19.000 -0.165 0.000 0.822 1110 A HN 0.949 nan 8.150 nan 0.000 0.447 1111 A N -0.829 122.109 122.820 0.196 0.000 1.851 1111 A HA -0.024 4.298 4.320 0.003 0.000 0.216 1111 A C 2.239 179.884 177.584 0.103 0.000 1.195 1111 A CA 3.027 55.191 52.037 0.212 0.000 0.622 1111 A CB -1.378 17.711 19.000 0.149 0.000 0.831 1111 A HN 0.853 nan 8.150 nan 0.000 0.444 1112 E N -0.688 119.566 120.200 0.089 0.000 2.085 1112 E HA -0.227 4.124 4.350 0.003 0.000 0.194 1112 E C 2.334 179.017 176.600 0.138 0.000 0.994 1112 E CA 2.207 58.656 56.400 0.083 0.000 0.801 1112 E CB -1.185 28.553 29.700 0.064 0.000 0.743 1112 E HN 0.721 nan 8.360 nan 0.000 0.453 1113 S N -0.455 115.354 115.700 0.182 0.000 2.355 1113 S HA -0.073 4.399 4.470 0.003 0.000 0.222 1113 S C 2.194 177.024 174.600 0.384 0.000 1.031 1113 S CA 1.190 59.585 58.200 0.324 0.000 0.993 1113 S CB -0.404 62.995 63.200 0.332 0.000 0.859 1113 S HN 0.544 nan 8.310 nan 0.000 0.453 1114 I N 1.506 122.172 120.570 0.160 0.000 2.163 1114 I HA -0.204 3.968 4.170 0.003 0.000 0.243 1114 I C 2.285 178.454 176.117 0.086 0.000 1.085 1114 I CA 1.179 62.435 61.300 -0.073 0.000 1.347 1114 I CB -0.473 37.398 38.000 -0.215 0.000 1.044 1114 I HN 0.322 nan 8.210 nan 0.000 0.408 1115 L N 0.531 121.809 121.223 0.093 0.000 2.021 1115 L HA -0.339 4.003 4.340 0.003 0.000 0.215 1115 L C 3.209 180.235 176.870 0.260 0.000 1.074 1115 L CA 2.234 57.156 54.840 0.137 0.000 0.760 1115 L CB -1.350 40.777 42.059 0.113 0.000 0.889 1115 L HN 0.413 nan 8.230 nan 0.000 0.433 1116 Q N -0.397 119.525 119.800 0.205 0.000 2.119 1116 Q HA -0.261 4.081 4.340 0.003 0.000 0.201 1116 Q C 1.955 177.969 176.000 0.024 0.000 0.972 1116 Q CA 1.940 57.840 55.803 0.162 0.000 0.847 1116 Q CB -1.254 27.670 28.738 0.309 0.000 0.903 1116 Q HN 0.573 nan 8.270 nan 0.000 0.433 1117 F N 0.393 120.230 119.950 -0.190 0.000 2.146 1117 F HA -0.092 4.437 4.527 0.003 0.000 0.298 1117 F C 2.204 177.852 175.800 -0.253 0.000 1.096 1117 F CA 1.572 59.263 58.000 -0.515 0.000 1.275 1117 F CB -0.076 38.754 39.000 -0.283 0.000 1.008 1117 F HN 0.111 nan 8.300 nan 0.000 0.480 1118 V N 0.071 119.966 119.914 -0.031 0.000 2.295 1118 V HA -0.336 3.785 4.120 0.003 0.000 0.246 1118 V C 2.279 178.221 176.094 -0.254 0.000 1.049 1118 V CA 2.467 64.683 62.300 -0.139 0.000 1.024 1118 V CB -1.037 30.649 31.823 -0.228 0.000 0.648 1118 V HN 0.352 nan 8.190 nan 0.000 0.447 1119 H N -0.711 118.222 119.070 -0.228 0.000 2.289 1119 H HA -0.247 4.310 4.556 0.003 0.000 0.296 1119 H C 2.208 177.382 175.328 -0.258 0.000 1.091 1119 H CA 2.564 58.492 56.048 -0.200 0.000 1.274 1119 H CB -0.317 29.370 29.762 -0.125 0.000 1.364 1119 H HN 0.355 nan 8.280 nan 0.000 0.490 1120 M N 0.073 119.549 119.600 -0.207 0.000 2.073 1120 M HA -0.204 4.277 4.480 0.003 0.000 0.258 1120 M C 1.860 177.824 176.300 -0.561 0.000 1.070 1120 M CA 1.766 56.855 55.300 -0.351 0.000 1.103 1120 M CB -0.145 32.159 32.600 -0.493 0.000 1.321 1120 M HN 0.152 nan 8.290 nan 0.000 0.405 1121 V N 0.650 120.062 119.914 -0.836 0.000 2.343 1121 V HA -0.247 3.875 4.120 0.003 0.000 0.247 1121 V C 2.551 178.378 176.094 -0.446 0.000 1.051 1121 V CA 2.145 63.882 62.300 -0.939 0.000 1.036 1121 V CB -1.058 30.253 31.823 -0.854 0.000 0.654 1121 V HN 0.544 nan 8.190 nan 0.000 0.451 1122 R N 0.786 121.101 120.500 -0.307 0.000 2.073 1122 R HA -0.149 4.193 4.340 0.003 0.000 0.234 1122 R C 2.360 178.564 176.300 -0.161 0.000 1.134 1122 R CA 2.126 58.104 56.100 -0.203 0.000 0.952 1122 R CB -1.115 29.047 30.300 -0.231 0.000 0.850 1122 R HN 0.506 nan 8.270 nan 0.000 0.433 1123 Q N -0.893 118.812 119.800 -0.158 0.000 2.096 1123 Q HA -0.193 4.148 4.340 0.003 0.000 0.204 1123 Q C 2.373 178.325 176.000 -0.081 0.000 0.982 1123 Q CA 1.808 57.551 55.803 -0.099 0.000 0.850 1123 Q CB -0.897 27.798 28.738 -0.071 0.000 0.901 1123 Q HN 0.638 nan 8.270 nan 0.000 0.422 1124 Q N -1.126 118.610 119.800 -0.106 0.000 2.297 1124 Q HA 0.066 4.407 4.340 0.003 0.000 0.204 1124 Q C 2.269 178.251 176.000 -0.030 0.000 0.962 1124 Q CA 0.899 56.682 55.803 -0.033 0.000 0.879 1124 Q CB -0.507 28.269 28.738 0.063 0.000 0.947 1124 Q HN 0.744 nan 8.270 nan 0.000 0.462 1125 A N 0.417 123.195 122.820 -0.071 0.000 1.877 1125 A HA -0.180 4.141 4.320 0.003 0.000 0.216 1125 A C 2.444 180.003 177.584 -0.040 0.000 1.186 1125 A CA 2.298 54.306 52.037 -0.049 0.000 0.620 1125 A CB -1.353 17.609 19.000 -0.064 0.000 0.822 1125 A HN 0.712 nan 8.150 nan 0.000 0.443 1126 T N -2.092 112.434 114.554 -0.047 0.000 2.803 1126 T HA -0.089 4.262 4.350 0.003 0.000 0.269 1126 T C 1.877 176.562 174.700 -0.024 0.000 1.052 1126 T CA 2.513 64.592 62.100 -0.035 0.000 1.136 1126 T CB -0.553 68.292 68.868 -0.037 0.000 0.864 1126 T HN 0.562 nan 8.240 nan 0.000 0.467 1127 K N 0.962 121.350 120.400 -0.019 0.000 2.228 1127 K HA 0.329 4.650 4.320 0.003 0.000 0.202 1127 K C 1.701 178.298 176.600 -0.005 0.000 1.051 1127 K CA 0.922 57.203 56.287 -0.010 0.000 0.960 1127 K CB -0.416 32.080 32.500 -0.007 0.000 0.743 1127 K HN 0.599 nan 8.250 nan 0.000 0.458 1128 S N 0.224 115.923 115.700 -0.002 0.000 2.738 1128 S HA 0.567 5.039 4.470 0.003 0.000 0.284 1128 S C -0.129 174.470 174.600 -0.002 0.000 1.146 1128 S CA -0.732 57.472 58.200 0.007 0.000 0.997 1128 S CB 1.158 64.372 63.200 0.024 0.000 1.081 1128 S HN 0.623 nan 8.310 nan 0.000 0.553 1129 K N -0.529 119.874 120.400 0.005 0.000 2.399 1129 K HA 0.795 5.116 4.320 0.003 0.000 0.260 1129 K C -0.015 176.585 176.600 0.001 0.000 1.049 1129 K CA -1.020 55.264 56.287 -0.005 0.000 0.890 1129 K CB 0.758 33.256 32.500 -0.004 0.000 1.430 1129 K HN 0.969 nan 8.250 nan 0.000 0.459 1130 G N 0.731 109.526 108.800 -0.009 0.000 2.796 1130 G HA2 -0.129 3.833 3.960 0.003 0.000 0.571 1130 G HA3 -0.129 3.833 3.960 0.003 0.000 0.571 1130 G C -2.822 172.068 174.900 -0.018 0.000 1.370 1130 G CA -0.812 44.286 45.100 -0.004 0.000 0.856 1130 G HN 0.542 nan 8.290 nan 0.000 0.538 1131 P HA 0.368 nan 4.420 nan 0.000 0.276 1131 P C -0.056 177.248 177.300 0.007 0.000 1.230 1131 P CA -0.323 62.773 63.100 -0.005 0.000 0.776 1131 P CB 0.928 32.665 31.700 0.060 0.000 0.888 1132 M N 4.186 123.783 119.600 -0.006 0.000 2.156 1132 M HA 0.234 4.715 4.480 0.003 0.000 0.345 1132 M C -0.401 175.992 176.300 0.154 0.000 1.398 1132 M CA -0.363 54.986 55.300 0.082 0.000 1.148 1132 M CB -0.346 32.322 32.600 0.112 0.000 1.663 1132 M HN 0.242 nan 8.290 nan 0.000 0.464 1133 I N 6.490 127.124 120.570 0.107 0.000 2.396 1133 I HA 0.196 4.368 4.170 0.003 0.000 0.289 1133 I C -0.317 175.868 176.117 0.114 0.000 1.056 1133 I CA -0.289 61.070 61.300 0.098 0.000 1.365 1133 I CB 0.460 38.491 38.000 0.052 0.000 1.407 1133 I HN 0.540 nan 8.210 nan 0.000 0.509 1134 I N 6.827 127.459 120.570 0.103 0.000 2.509 1134 I HA 0.451 4.623 4.170 0.003 0.000 0.293 1134 I C -0.448 175.707 176.117 0.063 0.000 1.020 1134 I CA -0.538 60.769 61.300 0.011 0.000 1.088 1134 I CB 1.376 39.368 38.000 -0.012 0.000 1.267 1134 I HN 0.672 nan 8.210 nan 0.000 0.430 1135 H N 3.393 122.410 119.070 -0.088 0.000 3.046 1135 H HA 0.715 5.272 4.556 0.003 0.000 0.361 1135 H C -0.518 174.749 175.328 -0.101 0.000 1.235 1135 H CA -0.746 55.248 56.048 -0.090 0.000 1.146 1135 H CB 1.590 31.294 29.762 -0.096 0.000 1.859 1135 H HN 0.741 nan 8.280 nan 0.000 0.548 1136 C N 0.304 119.609 119.300 0.007 0.000 3.291 1136 C HA 0.638 5.099 4.460 0.003 0.000 0.090 1136 C C 1.916 176.993 174.990 0.146 0.000 2.386 1136 C CA 0.411 59.406 59.018 -0.039 0.000 1.853 1136 C CB 0.839 28.476 27.740 -0.171 0.000 3.025 1136 C HN 0.820 nan 8.230 nan 0.000 0.383 1137 S N 0.387 116.132 115.700 0.076 0.000 2.370 1137 S HA 0.254 4.725 4.470 0.003 0.000 0.214 1137 S C 1.948 176.682 174.600 0.223 0.000 1.033 1137 S CA 1.164 59.463 58.200 0.166 0.000 0.941 1137 S CB -0.788 62.522 63.200 0.184 0.000 0.886 1137 S HN 1.035 nan 8.310 nan 0.000 0.521 1138 A N -0.184 122.706 122.820 0.115 0.000 2.123 1138 A HA 0.459 4.780 4.320 0.003 0.000 0.214 1138 A C 1.629 179.222 177.584 0.015 0.000 1.152 1138 A CA 1.066 53.144 52.037 0.068 0.000 0.728 1138 A CB -1.009 17.830 19.000 -0.268 0.000 0.814 1138 A HN 1.451 nan 8.150 nan 0.000 0.464 1139 G N -1.434 107.362 108.800 -0.006 0.000 2.147 1139 G HA2 -0.216 3.746 3.960 0.003 0.000 0.244 1139 G HA3 -0.216 3.746 3.960 0.003 0.000 0.244 1139 G C 0.840 175.708 174.900 -0.052 0.000 1.005 1139 G CA 0.942 46.030 45.100 -0.020 0.000 0.713 1139 G HN 1.656 nan 8.290 nan 0.000 0.515 1140 V N -4.418 115.451 119.914 -0.076 0.000 3.229 1140 V HA 0.635 4.756 4.120 0.003 0.000 0.239 1140 V C 2.091 178.148 176.094 -0.061 0.000 1.390 1140 V CA 1.464 63.724 62.300 -0.067 0.000 1.231 1140 V CB -0.388 31.392 31.823 -0.072 0.000 1.025 1140 V HN 0.854 nan 8.190 nan 0.000 0.461 1141 G N 0.949 109.686 108.800 -0.105 0.000 2.624 1141 G HA2 -0.004 3.957 3.960 0.003 0.000 0.216 1141 G HA3 -0.004 3.957 3.960 0.003 0.000 0.216 1141 G C 1.546 176.353 174.900 -0.156 0.000 1.274 1141 G CA 0.674 45.715 45.100 -0.099 0.000 0.856 1141 G HN 0.395 nan 8.290 nan 0.000 0.555 1142 R N -0.119 120.146 120.500 -0.392 0.000 2.117 1142 R HA -0.066 4.275 4.340 0.003 0.000 0.243 1142 R C 2.808 178.911 176.300 -0.329 0.000 1.143 1142 R CA 1.788 57.445 56.100 -0.737 0.000 0.968 1142 R CB -0.756 28.835 30.300 -1.182 0.000 0.863 1142 R HN 0.302 nan 8.270 nan 0.000 0.444 1143 T N -0.086 114.344 114.554 -0.207 0.000 2.708 1143 T HA -0.126 4.225 4.350 0.003 0.000 0.266 1143 T C 1.923 176.617 174.700 -0.011 0.000 1.037 1143 T CA 1.567 63.615 62.100 -0.087 0.000 1.146 1143 T CB -0.567 68.257 68.868 -0.074 0.000 0.865 1143 T HN 0.563 nan 8.240 nan 0.000 0.435 1144 G N 1.066 109.858 108.800 -0.013 0.000 2.440 1144 G HA2 -0.230 3.731 3.960 0.003 0.000 0.218 1144 G HA3 -0.230 3.731 3.960 0.003 0.000 0.218 1144 G C 1.723 176.657 174.900 0.057 0.000 1.154 1144 G CA 1.541 46.654 45.100 0.022 0.000 0.767 1144 G HN 0.474 nan 8.290 nan 0.000 0.552 1145 T N 0.707 115.329 114.554 0.112 0.000 2.777 1145 T HA -0.102 4.250 4.350 0.003 0.000 0.266 1145 T C 1.935 176.753 174.700 0.197 0.000 1.040 1145 T CA 1.068 63.296 62.100 0.214 0.000 1.141 1145 T CB -0.308 68.809 68.868 0.415 0.000 0.868 1145 T HN 0.244 nan 8.240 nan 0.000 0.444 1146 F N 1.768 121.771 119.950 0.087 0.000 2.069 1146 F HA -0.098 4.431 4.527 0.002 0.000 0.298 1146 F C 1.998 177.748 175.800 -0.082 0.000 1.113 1146 F CA 1.161 59.190 58.000 0.049 0.000 1.214 1146 F CB -0.462 38.552 39.000 0.024 0.000 0.978 1146 F HN 0.065 nan 8.300 nan 0.000 0.474 1147 I N 0.123 120.640 120.570 -0.088 0.000 2.226 1147 I HA -0.310 3.861 4.170 0.003 0.000 0.245 1147 I C 2.672 178.586 176.117 -0.339 0.000 1.100 1147 I CA 1.135 62.179 61.300 -0.426 0.000 1.374 1147 I CB -0.898 36.777 38.000 -0.543 0.000 1.057 1147 I HN 0.283 nan 8.210 nan 0.000 0.413 1148 A N 0.731 123.439 122.820 -0.186 0.000 1.877 1148 A HA -0.188 4.133 4.320 0.003 0.000 0.216 1148 A C 2.134 179.599 177.584 -0.199 0.000 1.186 1148 A CA 1.472 53.429 52.037 -0.133 0.000 0.620 1148 A CB -0.698 18.273 19.000 -0.047 0.000 0.822 1148 A HN 0.268 nan 8.150 nan 0.000 0.443 1149 L N 0.279 121.353 121.223 -0.249 0.000 2.017 1149 L HA -0.173 4.169 4.340 0.003 0.000 0.208 1149 L C 2.209 178.852 176.870 -0.378 0.000 1.073 1149 L CA 2.332 56.991 54.840 -0.301 0.000 0.745 1149 L CB -1.179 40.706 42.059 -0.289 0.000 0.894 1149 L HN 0.510 nan 8.230 nan 0.000 0.432 1150 D N -0.498 119.587 120.400 -0.525 0.000 2.116 1150 D HA -0.204 4.437 4.640 0.003 0.000 0.193 1150 D C 2.361 178.504 176.300 -0.262 0.000 0.998 1150 D CA 1.394 55.120 54.000 -0.456 0.000 0.836 1150 D CB 0.113 40.621 40.800 -0.485 0.000 0.951 1150 D HN 0.185 nan 8.370 nan 0.000 0.449 1151 R N -0.538 119.859 120.500 -0.171 0.000 2.075 1151 R HA 0.010 4.351 4.340 0.003 0.000 0.232 1151 R C 2.626 178.816 176.300 -0.183 0.000 1.126 1151 R CA 0.787 56.841 56.100 -0.077 0.000 0.963 1151 R CB -0.317 30.005 30.300 0.037 0.000 0.858 1151 R HN 0.270 nan 8.270 nan 0.000 0.435 1152 L N 0.444 121.547 121.223 -0.201 0.000 2.141 1152 L HA -0.165 4.177 4.340 0.003 0.000 0.209 1152 L C 2.315 179.044 176.870 -0.234 0.000 1.094 1152 L CA 0.497 55.211 54.840 -0.211 0.000 0.763 1152 L CB -0.301 41.620 42.059 -0.230 0.000 0.908 1152 L HN 0.171 nan 8.230 nan 0.000 0.437 1153 L N -0.287 120.765 121.223 -0.286 0.000 2.013 1153 L HA -0.290 4.052 4.340 0.003 0.000 0.212 1153 L C 2.566 179.229 176.870 -0.345 0.000 1.073 1153 L CA 1.925 56.572 54.840 -0.322 0.000 0.753 1153 L CB -0.340 41.470 42.059 -0.415 0.000 0.890 1153 L HN 0.283 nan 8.230 nan 0.000 0.432 1154 Q N -2.272 117.261 119.800 -0.444 0.000 2.096 1154 Q HA -0.207 4.135 4.340 0.003 0.000 0.197 1154 Q C 2.121 177.622 176.000 -0.832 0.000 0.964 1154 Q CA 1.363 56.771 55.803 -0.658 0.000 0.838 1154 Q CB -0.267 27.948 28.738 -0.871 0.000 0.906 1154 Q HN 0.638 nan 8.270 nan 0.000 0.444 1155 H N 0.918 119.480 119.070 -0.847 0.000 2.290 1155 H HA -0.125 4.432 4.556 0.002 0.000 0.298 1155 H C 1.837 177.030 175.328 -0.226 0.000 1.087 1155 H CA 1.987 57.804 56.048 -0.385 0.000 1.291 1155 H CB -0.043 29.600 29.762 -0.199 0.000 1.369 1155 H HN 0.123 nan 8.280 nan 0.000 0.492 1156 I N 0.117 120.612 120.570 -0.125 0.000 2.361 1156 I HA -0.248 3.923 4.170 0.003 0.000 0.251 1156 I C 2.776 178.810 176.117 -0.140 0.000 1.133 1156 I CA 1.198 62.427 61.300 -0.118 0.000 1.413 1156 I CB -0.337 37.604 38.000 -0.099 0.000 1.073 1156 I HN 0.293 nan 8.210 nan 0.000 0.424 1157 R N 0.941 121.327 120.500 -0.189 0.000 2.103 1157 R HA -0.224 4.118 4.340 0.003 0.000 0.242 1157 R C 1.273 177.451 176.300 -0.204 0.000 1.142 1157 R CA 2.127 58.124 56.100 -0.173 0.000 0.960 1157 R CB -0.112 30.070 30.300 -0.197 0.000 0.858 1157 R HN 0.297 nan 8.270 nan 0.000 0.439 1158 D N -1.129 119.079 120.400 -0.321 0.000 2.367 1158 D HA 0.093 4.734 4.640 0.003 0.000 0.207 1158 D C -0.071 175.828 176.300 -0.668 0.000 1.034 1158 D CA 0.607 54.318 54.000 -0.481 0.000 0.861 1158 D CB 0.333 40.794 40.800 -0.565 0.000 0.943 1158 D HN 0.282 nan 8.370 nan 0.000 0.515 1159 H N -1.396 117.506 119.070 -0.280 0.000 2.977 1159 H HA 0.243 4.800 4.556 0.002 0.000 0.350 1159 H C -0.070 175.147 175.328 -0.185 0.000 1.238 1159 H CA -0.319 55.543 56.048 -0.310 0.000 1.124 1159 H CB 1.540 30.791 29.762 -0.852 0.000 1.866 1159 H HN -0.282 nan 8.280 nan 0.000 0.550 1160 E N 0.812 121.079 120.200 0.111 0.000 2.548 1160 E HA 0.184 4.535 4.350 0.003 0.000 0.206 1160 E C -0.608 176.054 176.600 0.102 0.000 1.005 1160 E CA -0.151 56.305 56.400 0.093 0.000 0.951 1160 E CB 0.103 29.886 29.700 0.138 0.000 1.035 1160 E HN 0.379 nan 8.360 nan 0.000 0.470 1161 F N -1.598 118.350 119.950 -0.003 0.000 2.664 1161 F HA 0.830 5.359 4.527 0.002 0.000 0.317 1161 F C -0.744 175.076 175.800 0.032 0.000 1.108 1161 F CA -1.860 56.113 58.000 -0.045 0.000 0.957 1161 F CB 1.271 40.255 39.000 -0.028 0.000 1.365 1161 F HN -0.134 nan 8.300 nan 0.000 0.475 1162 V N -0.986 118.886 119.914 -0.071 0.000 2.971 1162 V HA 0.632 4.753 4.120 0.003 0.000 0.309 1162 V C -1.974 174.092 176.094 -0.046 0.000 1.130 1162 V CA -0.532 61.610 62.300 -0.263 0.000 0.964 1162 V CB 1.773 33.382 31.823 -0.356 0.000 1.029 1162 V HN 0.937 nan 8.190 nan 0.000 0.427 1163 D N 2.431 122.757 120.400 -0.123 0.000 2.432 1163 D HA 0.498 5.140 4.640 0.003 0.000 0.265 1163 D C 0.851 177.131 176.300 -0.033 0.000 1.160 1163 D CA -0.331 53.663 54.000 -0.010 0.000 0.911 1163 D CB 1.015 41.848 40.800 0.056 0.000 1.052 1163 D HN 0.585 nan 8.370 nan 0.000 0.508 1164 I N 1.726 122.290 120.570 -0.010 0.000 2.202 1164 I HA -0.205 3.967 4.170 0.003 0.000 0.242 1164 I C 2.199 178.423 176.117 0.180 0.000 1.091 1164 I CA 0.417 61.711 61.300 -0.010 0.000 1.368 1164 I CB -0.083 37.781 38.000 -0.228 0.000 1.058 1164 I HN 0.330 nan 8.210 nan 0.000 0.410 1165 L N 1.482 122.877 121.223 0.286 0.000 1.990 1165 L HA -0.164 4.178 4.340 0.003 0.000 0.213 1165 L C 2.378 179.362 176.870 0.190 0.000 1.072 1165 L CA 2.454 57.496 54.840 0.338 0.000 0.755 1165 L CB -1.345 40.900 42.059 0.311 0.000 0.889 1165 L HN 0.225 nan 8.230 nan 0.000 0.432 1166 G N -0.754 108.122 108.800 0.127 0.000 2.422 1166 G HA2 -0.285 3.676 3.960 0.003 0.000 0.218 1166 G HA3 -0.285 3.676 3.960 0.003 0.000 0.218 1166 G C 1.590 176.543 174.900 0.089 0.000 1.146 1166 G CA 0.950 46.103 45.100 0.089 0.000 0.769 1166 G HN 0.434 nan 8.290 nan 0.000 0.547 1167 L N 0.852 122.119 121.223 0.075 0.000 1.994 1167 L HA -0.042 4.300 4.340 0.003 0.000 0.208 1167 L C 2.914 179.848 176.870 0.107 0.000 1.071 1167 L CA 1.673 56.553 54.840 0.067 0.000 0.745 1167 L CB -0.623 41.443 42.059 0.012 0.000 0.892 1167 L HN 0.086 nan 8.230 nan 0.000 0.431 1168 V N -1.071 118.932 119.914 0.148 0.000 2.358 1168 V HA -0.219 3.902 4.120 0.003 0.000 0.246 1168 V C 2.587 178.753 176.094 0.122 0.000 1.047 1168 V CA 1.687 64.086 62.300 0.165 0.000 1.035 1168 V CB -0.719 31.269 31.823 0.276 0.000 0.658 1168 V HN 0.486 nan 8.190 nan 0.000 0.452 1169 S N -0.506 115.258 115.700 0.106 0.000 2.365 1169 S HA -0.297 4.174 4.470 0.003 0.000 0.225 1169 S C 2.042 176.711 174.600 0.116 0.000 1.039 1169 S CA 2.037 60.284 58.200 0.078 0.000 1.033 1169 S CB -0.314 62.924 63.200 0.064 0.000 0.887 1169 S HN 0.748 nan 8.310 nan 0.000 0.447 1170 E N 0.531 120.818 120.200 0.145 0.000 2.077 1170 E HA -0.145 4.206 4.350 0.003 0.000 0.193 1170 E C 2.071 178.868 176.600 0.329 0.000 0.989 1170 E CA 1.024 57.556 56.400 0.222 0.000 0.800 1170 E CB -0.128 29.688 29.700 0.192 0.000 0.746 1170 E HN 0.484 nan 8.360 nan 0.000 0.452 1171 M N -0.178 119.566 119.600 0.240 0.000 2.117 1171 M HA -0.144 4.337 4.480 0.003 0.000 0.262 1171 M C 2.399 178.867 176.300 0.280 0.000 1.065 1171 M CA 1.408 56.857 55.300 0.249 0.000 1.114 1171 M CB -0.173 32.511 32.600 0.140 0.000 1.361 1171 M HN -0.002 nan 8.290 nan 0.000 0.408 1172 R N -0.579 120.044 120.500 0.206 0.000 2.200 1172 R HA -0.069 4.272 4.340 0.003 0.000 0.234 1172 R C 2.146 178.624 176.300 0.297 0.000 1.127 1172 R CA 1.078 57.298 56.100 0.200 0.000 0.989 1172 R CB -0.214 30.146 30.300 0.100 0.000 0.869 1172 R HN 0.238 nan 8.270 nan 0.000 0.459 1173 S N -0.877 114.967 115.700 0.241 0.000 2.489 1173 S HA -0.029 4.443 4.470 0.003 0.000 0.228 1173 S C 0.778 175.470 174.600 0.154 0.000 0.995 1173 S CA 0.732 58.984 58.200 0.088 0.000 0.934 1173 S CB 0.084 63.244 63.200 -0.068 0.000 0.771 1173 S HN 0.362 nan 8.310 nan 0.000 0.522 1174 Y N 0.379 120.945 120.300 0.444 0.000 2.524 1174 Y HA 0.392 4.943 4.550 0.002 0.000 0.270 1174 Y C 1.001 177.072 175.900 0.285 0.000 1.094 1174 Y CA -0.089 58.248 58.100 0.394 0.000 1.276 1174 Y CB 0.502 39.103 38.460 0.235 0.000 1.130 1174 Y HN -0.040 nan 8.280 nan 0.000 0.536 1175 R N 0.992 121.663 120.500 0.285 0.000 2.535 1175 R HA 0.344 4.685 4.340 0.003 0.000 0.274 1175 R C -0.968 175.219 176.300 -0.188 0.000 1.090 1175 R CA -0.703 55.303 56.100 -0.156 0.000 0.930 1175 R CB 1.108 31.365 30.300 -0.071 0.000 1.223 1175 R HN 0.119 nan 8.270 nan 0.000 0.441 1176 M N 2.290 121.571 119.600 -0.532 0.000 2.252 1176 M HA 0.176 4.658 4.480 0.003 0.000 0.329 1176 M C -0.038 176.210 176.300 -0.085 0.000 1.101 1176 M CA 0.764 55.940 55.300 -0.207 0.000 1.117 1176 M CB 0.802 33.256 32.600 -0.245 0.000 1.563 1176 M HN 0.770 nan 8.290 nan 0.000 0.445 1177 S N 0.186 115.875 115.700 -0.018 0.000 3.380 1177 S HA -0.102 4.370 4.470 0.003 0.000 0.300 1177 S C 0.150 174.757 174.600 0.012 0.000 1.255 1177 S CA 0.806 58.998 58.200 -0.013 0.000 0.963 1177 S CB -1.549 61.631 63.200 -0.032 0.000 1.106 1177 S HN 0.785 nan 8.310 nan 0.000 0.629 1178 M N 1.352 120.966 119.600 0.024 0.000 2.327 1178 M HA 0.110 4.591 4.480 0.003 0.000 0.353 1178 M C 0.981 177.337 176.300 0.093 0.000 1.539 1178 M CA 0.813 56.142 55.300 0.047 0.000 1.039 1178 M CB -0.660 31.978 32.600 0.064 0.000 1.967 1178 M HN 0.447 nan 8.290 nan 0.000 0.459 1179 V N 3.613 123.594 119.914 0.112 0.000 5.198 1179 V HA -0.251 3.871 4.120 0.003 0.000 0.348 1179 V C 1.185 177.428 176.094 0.249 0.000 0.661 1179 V CA 0.951 63.369 62.300 0.197 0.000 1.358 1179 V CB -1.814 30.186 31.823 0.297 0.000 1.628 1179 V HN 1.037 nan 8.190 nan 0.000 0.466 1180 Q N 1.583 121.482 119.800 0.165 0.000 2.187 1180 Q HA -0.012 4.330 4.340 0.003 0.000 0.199 1180 Q C 1.108 177.266 176.000 0.263 0.000 0.957 1180 Q CA 1.536 57.437 55.803 0.163 0.000 0.857 1180 Q CB 0.446 29.204 28.738 0.033 0.000 0.929 1180 Q HN 1.074 nan 8.270 nan 0.000 0.453 1181 T N -3.920 110.712 114.554 0.131 0.000 2.916 1181 T HA 0.232 4.584 4.350 0.003 0.000 0.292 1181 T C 0.433 174.801 174.700 -0.554 0.000 1.055 1181 T CA -0.720 61.314 62.100 -0.110 0.000 1.009 1181 T CB 1.651 70.475 68.868 -0.073 0.000 1.118 1181 T HN 0.201 nan 8.240 nan 0.000 0.497 1182 E N 0.353 119.947 120.200 -1.010 0.000 2.118 1182 E HA -0.229 4.122 4.350 0.003 0.000 0.195 1182 E C 1.753 178.134 176.600 -0.364 0.000 0.992 1182 E CA 1.438 57.245 56.400 -0.988 0.000 0.804 1182 E CB -0.008 29.305 29.700 -0.645 0.000 0.741 1182 E HN 0.821 nan 8.360 nan 0.000 0.458 1183 E N 0.261 120.325 120.200 -0.228 0.000 2.058 1183 E HA -0.283 4.068 4.350 0.003 0.000 0.194 1183 E C 2.101 178.709 176.600 0.012 0.000 0.997 1183 E CA 1.573 57.914 56.400 -0.099 0.000 0.801 1183 E CB -0.012 29.651 29.700 -0.061 0.000 0.746 1183 E HN 0.413 nan 8.360 nan 0.000 0.450 1184 Q N -0.837 119.004 119.800 0.069 0.000 2.124 1184 Q HA -0.194 4.147 4.340 0.003 0.000 0.202 1184 Q C 2.008 178.176 176.000 0.280 0.000 0.977 1184 Q CA 1.557 57.505 55.803 0.242 0.000 0.850 1184 Q CB -0.283 28.596 28.738 0.234 0.000 0.901 1184 Q HN 0.372 nan 8.270 nan 0.000 0.429 1185 Y N 1.146 121.481 120.300 0.058 0.000 2.145 1185 Y HA -0.216 4.335 4.550 0.003 0.000 0.286 1185 Y C 1.788 177.778 175.900 0.150 0.000 1.145 1185 Y CA 1.382 59.566 58.100 0.140 0.000 1.148 1185 Y CB -0.115 38.449 38.460 0.172 0.000 0.981 1185 Y HN 0.033 nan 8.280 nan 0.000 0.507 1186 I N -1.314 119.180 120.570 -0.126 0.000 2.315 1186 I HA -0.271 3.900 4.170 0.003 0.000 0.248 1186 I C 2.179 178.253 176.117 -0.072 0.000 1.117 1186 I CA 1.148 62.191 61.300 -0.430 0.000 1.404 1186 I CB -0.594 36.995 38.000 -0.684 0.000 1.071 1186 I HN 0.194 nan 8.210 nan 0.000 0.419 1187 F N 2.115 122.014 119.950 -0.085 0.000 2.126 1187 F HA -0.235 4.294 4.527 0.003 0.000 0.299 1187 F C 2.212 178.016 175.800 0.007 0.000 1.096 1187 F CA 1.536 59.521 58.000 -0.025 0.000 1.255 1187 F CB -0.404 38.602 39.000 0.010 0.000 0.997 1187 F HN -0.076 nan 8.300 nan 0.000 0.479 1188 I N -0.523 119.965 120.570 -0.137 0.000 2.226 1188 I HA -0.350 3.821 4.170 0.003 0.000 0.245 1188 I C 2.327 178.324 176.117 -0.199 0.000 1.100 1188 I CA 1.679 62.833 61.300 -0.245 0.000 1.374 1188 I CB -0.721 37.184 38.000 -0.159 0.000 1.057 1188 I HN 0.135 nan 8.210 nan 0.000 0.413 1189 H N -0.064 118.953 119.070 -0.088 0.000 2.319 1189 H HA -0.220 4.338 4.556 0.003 0.000 0.299 1189 H C 2.250 177.666 175.328 0.147 0.000 1.092 1189 H CA 1.750 57.880 56.048 0.136 0.000 1.302 1189 H CB -0.184 29.655 29.762 0.128 0.000 1.373 1189 H HN 0.339 nan 8.280 nan 0.000 0.497 1190 Q N 0.073 119.941 119.800 0.113 0.000 2.030 1190 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 1190 Q C 2.227 178.203 176.000 -0.040 0.000 0.986 1190 Q CA 2.089 57.921 55.803 0.049 0.000 0.843 1190 Q CB -0.255 28.493 28.738 0.016 0.000 0.904 1190 Q HN 0.507 nan 8.270 nan 0.000 0.420 1191 C N -0.400 118.740 119.300 -0.267 0.000 2.413 1191 C HA -0.098 4.364 4.460 0.003 0.000 0.276 1191 C C 2.649 177.566 174.990 -0.121 0.000 1.248 1191 C CA 0.589 59.448 59.018 -0.265 0.000 1.742 1191 C CB -0.916 26.542 27.740 -0.469 0.000 2.017 1191 C HN 0.426 nan 8.230 nan 0.000 0.481 1192 V N 0.354 120.207 119.914 -0.102 0.000 2.594 1192 V HA -0.226 3.895 4.120 0.003 0.000 0.253 1192 V C 2.723 178.791 176.094 -0.042 0.000 1.069 1192 V CA 2.142 64.354 62.300 -0.147 0.000 1.082 1192 V CB -0.997 30.634 31.823 -0.321 0.000 0.680 1192 V HN 0.716 nan 8.190 nan 0.000 0.469 1193 Q N -0.428 119.481 119.800 0.183 0.000 2.084 1193 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 1193 Q C 2.158 178.286 176.000 0.213 0.000 0.978 1193 Q CA 1.711 57.706 55.803 0.320 0.000 0.844 1193 Q CB -0.386 28.568 28.738 0.360 0.000 0.898 1193 Q HN 0.688 nan 8.270 nan 0.000 0.426 1194 L N 0.004 121.289 121.223 0.104 0.000 2.109 1194 L HA 0.095 4.437 4.340 0.003 0.000 0.207 1194 L C 2.515 179.405 176.870 0.033 0.000 1.086 1194 L CA 1.764 56.634 54.840 0.052 0.000 0.760 1194 L CB -0.743 41.328 42.059 0.020 0.000 0.910 1194 L HN 0.376 nan 8.230 nan 0.000 0.437 1195 M N -2.268 117.349 119.600 0.028 0.000 2.175 1195 M HA -0.249 4.232 4.480 0.003 0.000 0.264 1195 M C 2.229 178.572 176.300 0.071 0.000 1.063 1195 M CA 1.722 57.034 55.300 0.020 0.000 1.119 1195 M CB -0.525 32.052 32.600 -0.038 0.000 1.377 1195 M HN 0.501 nan 8.290 nan 0.000 0.415 1196 W N 0.874 122.110 121.300 -0.107 0.000 2.413 1196 W HA -0.197 4.465 4.660 0.003 0.000 0.315 1196 W C 2.250 178.745 176.519 -0.040 0.000 1.186 1196 W CA 0.932 58.220 57.345 -0.094 0.000 1.326 1196 W CB -0.360 29.029 29.460 -0.119 0.000 1.153 1196 W HN 0.021 nan 8.180 nan 0.000 0.489 1197 M N 1.504 120.943 119.600 -0.268 0.000 2.270 1197 M HA -0.338 4.144 4.480 0.003 0.000 0.254 1197 M C 2.447 178.574 176.300 -0.289 0.000 1.072 1197 M CA 3.163 58.262 55.300 -0.335 0.000 1.077 1197 M CB -2.014 30.524 32.600 -0.102 0.000 1.288 1197 M HN 0.288 nan 8.290 nan 0.000 0.424 1198 K N -0.524 119.785 120.400 -0.152 0.000 2.063 1198 K HA -0.182 4.140 4.320 0.003 0.000 0.208 1198 K C 2.172 178.690 176.600 -0.137 0.000 1.048 1198 K CA 2.245 58.464 56.287 -0.113 0.000 0.928 1198 K CB -0.867 31.604 32.500 -0.049 0.000 0.713 1198 K HN 0.617 nan 8.250 nan 0.000 0.442 1199 K N 0.389 120.702 120.400 -0.144 0.000 2.152 1199 K HA -0.061 4.261 4.320 0.003 0.000 0.206 1199 K C 2.261 178.735 176.600 -0.211 0.000 1.048 1199 K CA 2.088 58.298 56.287 -0.128 0.000 0.933 1199 K CB -0.405 32.078 32.500 -0.029 0.000 0.721 1199 K HN 0.696 nan 8.250 nan 0.000 0.447 1200 K N -0.341 119.837 120.400 -0.370 0.000 2.021 1200 K HA 0.036 4.358 4.320 0.003 0.000 0.205 1200 K C 2.025 178.499 176.600 -0.211 0.000 1.047 1200 K CA 1.142 57.217 56.287 -0.354 0.000 0.943 1200 K CB -0.325 31.848 32.500 -0.546 0.000 0.725 1200 K HN 0.452 nan 8.250 nan 0.000 0.439 1201 Q N 0.000 119.684 119.800 -0.193 0.000 2.315 1201 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 1201 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 1201 Q CB 0.000 28.671 28.738 -0.111 0.000 1.108 1201 Q HN 0.000 nan 8.270 nan 0.000 0.481