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 2adf_1_A DATA FIRST_RESID 922 DATA SEQUENCE DcSQPLDVIL LLDGSSSFPA SYFDEMKSFA KAFISKANIG PRLTQVSVLQ DATA SEQUENCE YGSITTIDVP WNVVPEKAHL LSLVDVMQRE GGPSQIGDAL GFAVRYLTSE DATA SEQUENCE MHGARPGASK AVVILVTDVS VDSVDAAADA ARSNRVTVFP IGIGDRYDAA DATA SEQUENCE QLRILAGPAG DSNVVKLQRI EDLPTMVTLG NSFLHKLcS 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 922 D HA 0.000 nan 4.640 nan 0.000 0.175 922 D C 0.000 176.312 176.300 0.019 0.000 2.045 922 D CA 0.000 54.036 54.000 0.060 0.000 0.868 922 D CB 0.000 40.836 40.800 0.059 0.000 0.688 923 c N 2.158 120.761 118.600 0.005 0.000 3.896 923 c HA -0.112 4.458 4.570 -0.000 0.000 0.300 923 c C 1.781 175.871 174.090 -0.001 0.000 1.322 923 c CA 0.968 57.295 56.329 -0.004 0.000 2.130 923 c CB -3.251 39.253 42.510 -0.009 0.000 1.363 923 c HN 0.508 nan 8.230 nan 0.000 0.642 924 S N -2.050 113.650 115.700 -0.001 0.000 2.548 924 S HA 0.140 4.610 4.470 -0.000 0.000 0.215 924 S C 0.324 174.923 174.600 -0.003 0.000 0.976 924 S CA 0.250 58.449 58.200 -0.001 0.000 0.908 924 S CB 0.422 63.623 63.200 0.001 0.000 0.781 924 S HN 0.854 nan 8.310 nan 0.000 0.519 925 Q N 1.245 121.043 119.800 -0.003 0.000 2.297 925 Q HA 0.511 4.851 4.340 -0.000 0.000 0.269 925 Q C -2.967 173.031 176.000 -0.003 0.000 1.051 925 Q CA -2.761 53.039 55.803 -0.005 0.000 0.869 925 Q CB 1.187 29.921 28.738 -0.007 0.000 1.346 925 Q HN 0.096 nan 8.270 nan 0.000 0.457 926 P HA 0.036 nan 4.420 nan 0.000 0.266 926 P C -1.442 175.851 177.300 -0.010 0.000 1.215 926 P CA 0.074 63.164 63.100 -0.017 0.000 0.763 926 P CB 0.297 31.976 31.700 -0.034 0.000 0.806 927 L N 3.813 125.038 121.223 0.004 0.000 2.439 927 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 927 L C -1.255 175.636 176.870 0.035 0.000 0.972 927 L CA -0.377 54.482 54.840 0.031 0.000 0.836 927 L CB 1.702 43.804 42.059 0.071 0.000 1.255 927 L HN 0.088 nan 8.230 nan 0.000 0.404 928 D N 4.053 124.451 120.400 -0.003 0.000 2.280 928 D HA 0.413 5.053 4.640 -0.000 0.000 0.243 928 D C -0.798 175.638 176.300 0.227 0.000 1.129 928 D CA 0.279 54.266 54.000 -0.022 0.000 0.848 928 D CB 2.261 42.864 40.800 -0.329 0.000 1.107 928 D HN 0.337 nan 8.370 nan 0.000 0.471 929 V N 4.173 124.326 119.914 0.398 0.000 2.588 929 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 929 V C -0.740 175.563 176.094 0.348 0.000 1.042 929 V CA -0.701 61.812 62.300 0.355 0.000 0.877 929 V CB 1.654 33.646 31.823 0.282 0.000 0.996 929 V HN 0.399 nan 8.190 nan 0.000 0.425 930 I N 7.069 127.788 120.570 0.249 0.000 2.336 930 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 930 I C -0.456 175.682 176.117 0.034 0.000 0.991 930 I CA -0.536 60.829 61.300 0.107 0.000 1.227 930 I CB 1.626 39.717 38.000 0.152 0.000 1.366 930 I HN 0.399 nan 8.210 nan 0.000 0.466 931 L N 7.093 128.288 121.223 -0.048 0.000 2.261 931 L HA 0.328 4.668 4.340 -0.000 0.000 0.289 931 L C -0.548 176.341 176.870 0.032 0.000 1.059 931 L CA -0.566 54.259 54.840 -0.025 0.000 0.816 931 L CB 1.034 43.026 42.059 -0.112 0.000 1.191 931 L HN 0.409 nan 8.230 nan 0.000 0.431 932 L N 6.130 127.406 121.223 0.089 0.000 2.297 932 L HA 0.439 4.779 4.340 -0.000 0.000 0.277 932 L C -0.304 176.663 176.870 0.162 0.000 1.040 932 L CA -0.054 54.858 54.840 0.119 0.000 0.867 932 L CB 0.603 42.746 42.059 0.141 0.000 1.244 932 L HN 0.403 nan 8.230 nan 0.000 0.433 933 L N 2.752 124.036 121.223 0.102 0.000 2.418 933 L HA 0.336 4.676 4.340 -0.000 0.000 0.265 933 L C 0.119 176.950 176.870 -0.065 0.000 1.143 933 L CA -0.562 54.308 54.840 0.051 0.000 0.809 933 L CB 0.700 42.769 42.059 0.017 0.000 1.124 933 L HN 0.494 nan 8.230 nan 0.000 0.456 934 D N 1.386 121.699 120.400 -0.145 0.000 2.411 934 D HA 0.185 4.825 4.640 -0.000 0.000 0.225 934 D C 0.714 176.880 176.300 -0.224 0.000 1.156 934 D CA -0.247 53.424 54.000 -0.548 0.000 0.874 934 D CB 1.481 42.141 40.800 -0.232 0.000 1.034 934 D HN 0.644 nan 8.370 nan 0.000 0.502 935 G N 2.481 111.047 108.800 -0.390 0.000 3.371 935 G HA2 0.055 4.015 3.960 -0.000 0.000 0.248 935 G HA3 0.055 4.015 3.960 -0.000 0.000 0.248 935 G C 0.695 175.395 174.900 -0.333 0.000 1.161 935 G CA -0.041 44.836 45.100 -0.371 0.000 0.796 935 G HN 0.492 nan 8.290 nan 0.000 0.539 936 S N -0.494 115.037 115.700 -0.280 0.000 2.589 936 S HA 0.228 4.698 4.470 -0.000 0.000 0.265 936 S C 0.853 175.383 174.600 -0.117 0.000 1.342 936 S CA -0.141 57.968 58.200 -0.153 0.000 1.005 936 S CB 1.369 64.529 63.200 -0.066 0.000 0.909 936 S HN -0.028 nan 8.310 nan 0.000 0.555 937 S N 1.575 117.217 115.700 -0.096 0.000 2.994 937 S HA 0.188 4.658 4.470 -0.000 0.000 0.247 937 S C 0.985 175.518 174.600 -0.113 0.000 1.323 937 S CA -0.545 57.597 58.200 -0.098 0.000 1.246 937 S CB -0.657 62.489 63.200 -0.090 0.000 0.994 937 S HN 0.633 nan 8.310 nan 0.000 0.484 938 S N 1.008 116.645 115.700 -0.106 0.000 2.339 938 S HA 0.275 4.745 4.470 -0.000 0.000 0.213 938 S C 0.346 174.692 174.600 -0.424 0.000 1.033 938 S CA 0.517 58.593 58.200 -0.206 0.000 0.950 938 S CB -0.049 63.107 63.200 -0.073 0.000 0.893 938 S HN 0.519 nan 8.310 nan 0.000 0.492 939 F N 1.403 121.200 119.950 -0.255 0.000 2.509 939 F HA 0.506 5.033 4.527 -0.000 0.000 0.334 939 F C -2.280 173.364 175.800 -0.260 0.000 1.060 939 F CA -2.426 55.313 58.000 -0.434 0.000 0.997 939 F CB -0.022 38.297 39.000 -1.136 0.000 1.271 939 F HN -0.082 nan 8.300 nan 0.000 0.488 940 P HA 0.048 nan 4.420 nan 0.000 0.269 940 P C -0.073 177.323 177.300 0.161 0.000 1.217 940 P CA 0.164 63.313 63.100 0.082 0.000 0.783 940 P CB 0.499 32.275 31.700 0.127 0.000 0.898 941 A N 1.580 124.473 122.820 0.123 0.000 2.076 941 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 941 A C 2.109 179.823 177.584 0.217 0.000 1.160 941 A CA 2.040 54.166 52.037 0.148 0.000 0.653 941 A CB -1.639 17.412 19.000 0.085 0.000 0.801 941 A HN 0.633 nan 8.150 nan 0.000 0.455 942 S N -1.403 114.424 115.700 0.212 0.000 2.400 942 S HA -0.229 4.240 4.470 -0.000 0.000 0.232 942 S C 1.781 176.491 174.600 0.184 0.000 1.025 942 S CA 1.438 59.744 58.200 0.176 0.000 0.993 942 S CB -0.786 62.501 63.200 0.146 0.000 0.808 942 S HN 0.548 nan 8.310 nan 0.000 0.478 943 Y N 0.795 121.137 120.300 0.069 0.000 2.145 943 Y HA 0.031 4.580 4.550 -0.000 0.000 0.286 943 Y C 2.189 178.124 175.900 0.058 0.000 1.145 943 Y CA 0.839 58.958 58.100 0.033 0.000 1.148 943 Y CB -0.996 37.490 38.460 0.045 0.000 0.981 943 Y HN 0.353 nan 8.280 nan 0.000 0.507 944 F N 1.088 121.117 119.950 0.131 0.000 2.216 944 F HA -0.221 4.306 4.527 -0.000 0.000 0.300 944 F C 1.891 177.700 175.800 0.016 0.000 1.085 944 F CA 1.609 59.633 58.000 0.040 0.000 1.326 944 F CB -0.328 38.681 39.000 0.015 0.000 1.027 944 F HN 0.022 nan 8.300 nan 0.000 0.497 945 D N 0.164 120.608 120.400 0.073 0.000 2.117 945 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 945 D C 2.164 178.401 176.300 -0.105 0.000 0.987 945 D CA 1.276 55.259 54.000 -0.029 0.000 0.829 945 D CB -0.330 40.487 40.800 0.027 0.000 0.961 945 D HN 0.377 nan 8.370 nan 0.000 0.460 946 E N 0.034 120.175 120.200 -0.100 0.000 2.150 946 E HA -0.071 4.278 4.350 -0.000 0.000 0.193 946 E C 2.223 178.753 176.600 -0.116 0.000 0.985 946 E CA 0.425 56.754 56.400 -0.119 0.000 0.814 946 E CB -0.155 29.440 29.700 -0.175 0.000 0.752 946 E HN 0.422 nan 8.360 nan 0.000 0.466 947 M N 0.397 119.889 119.600 -0.179 0.000 2.175 947 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 947 M C 2.161 178.356 176.300 -0.174 0.000 1.063 947 M CA 1.359 56.546 55.300 -0.188 0.000 1.119 947 M CB -0.185 32.228 32.600 -0.311 0.000 1.377 947 M HN -0.069 nan 8.290 nan 0.000 0.415 948 K N -0.114 120.082 120.400 -0.341 0.000 2.057 948 K HA -0.068 4.251 4.320 -0.000 0.000 0.207 948 K C 2.113 178.637 176.600 -0.126 0.000 1.049 948 K CA 1.582 57.710 56.287 -0.265 0.000 0.931 948 K CB -0.160 32.172 32.500 -0.280 0.000 0.714 948 K HN 0.178 nan 8.250 nan 0.000 0.440 949 S N 0.930 116.576 115.700 -0.090 0.000 2.382 949 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 949 S C 1.624 176.205 174.600 -0.032 0.000 1.027 949 S CA 1.228 59.394 58.200 -0.057 0.000 0.991 949 S CB -0.341 62.829 63.200 -0.050 0.000 0.823 949 S HN 0.331 nan 8.310 nan 0.000 0.469 950 F N 2.800 122.659 119.950 -0.151 0.000 2.102 950 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 950 F C 2.321 178.057 175.800 -0.107 0.000 1.105 950 F CA 1.170 59.079 58.000 -0.152 0.000 1.239 950 F CB -0.835 38.058 39.000 -0.179 0.000 0.991 950 F HN 0.167 nan 8.300 nan 0.000 0.474 951 A N 0.617 123.290 122.820 -0.245 0.000 1.908 951 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 951 A C 2.269 179.739 177.584 -0.189 0.000 1.181 951 A CA 1.993 53.853 52.037 -0.296 0.000 0.627 951 A CB -0.744 18.176 19.000 -0.134 0.000 0.818 951 A HN 0.519 nan 8.150 nan 0.000 0.445 952 K N -0.462 119.854 120.400 -0.140 0.000 2.057 952 K HA -0.019 4.301 4.320 -0.000 0.000 0.206 952 K C 2.334 178.869 176.600 -0.108 0.000 1.050 952 K CA 1.039 57.267 56.287 -0.098 0.000 0.935 952 K CB -0.314 32.138 32.500 -0.081 0.000 0.715 952 K HN 0.438 nan 8.250 nan 0.000 0.439 953 A N 1.113 123.845 122.820 -0.148 0.000 1.902 953 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 953 A C 1.990 179.459 177.584 -0.191 0.000 1.181 953 A CA 1.113 53.055 52.037 -0.157 0.000 0.623 953 A CB -0.665 18.238 19.000 -0.161 0.000 0.818 953 A HN 0.335 nan 8.150 nan 0.000 0.443 954 F N 0.511 120.207 119.950 -0.424 0.000 2.102 954 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 954 F C 1.999 177.677 175.800 -0.202 0.000 1.105 954 F CA 1.868 59.633 58.000 -0.392 0.000 1.239 954 F CB -0.187 38.453 39.000 -0.599 0.000 0.991 954 F HN 0.173 nan 8.300 nan 0.000 0.474 955 I N -0.468 120.138 120.570 0.060 0.000 2.163 955 I HA -0.351 3.818 4.170 -0.000 0.000 0.243 955 I C 2.447 178.523 176.117 -0.069 0.000 1.085 955 I CA 1.580 62.900 61.300 0.032 0.000 1.347 955 I CB -0.714 37.311 38.000 0.041 0.000 1.044 955 I HN 0.070 nan 8.210 nan 0.000 0.408 956 S N 0.238 115.886 115.700 -0.087 0.000 2.383 956 S HA -0.188 4.281 4.470 -0.000 0.000 0.229 956 S C 1.919 176.449 174.600 -0.117 0.000 1.030 956 S CA 1.331 59.479 58.200 -0.086 0.000 1.002 956 S CB -0.162 62.990 63.200 -0.080 0.000 0.829 956 S HN 0.395 nan 8.310 nan 0.000 0.467 957 K N 0.692 120.980 120.400 -0.188 0.000 2.323 957 K HA 0.275 4.595 4.320 -0.000 0.000 0.197 957 K C 0.736 177.189 176.600 -0.244 0.000 1.043 957 K CA 0.100 56.262 56.287 -0.208 0.000 0.997 957 K CB 0.092 32.448 32.500 -0.241 0.000 0.807 957 K HN 0.289 nan 8.250 nan 0.000 0.497 958 A N 1.997 124.624 122.820 -0.322 0.000 2.445 958 A HA -0.009 4.311 4.320 -0.000 0.000 0.242 958 A C -0.051 177.458 177.584 -0.125 0.000 1.075 958 A CA -0.044 51.818 52.037 -0.292 0.000 0.777 958 A CB -0.092 18.737 19.000 -0.285 0.000 1.013 958 A HN 0.339 nan 8.150 nan 0.000 0.493 959 N N 2.391 121.040 118.700 -0.086 0.000 2.968 959 N HA 0.203 4.943 4.740 -0.000 0.000 0.271 959 N C -0.657 174.848 175.510 -0.007 0.000 1.174 959 N CA -0.227 52.800 53.050 -0.038 0.000 1.096 959 N CB -0.226 38.243 38.487 -0.029 0.000 1.403 959 N HN 0.575 nan 8.380 nan 0.000 0.522 960 I N 1.632 122.203 120.570 0.003 0.000 2.441 960 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 960 I C 1.002 177.136 176.117 0.027 0.000 1.049 960 I CA -0.148 61.172 61.300 0.033 0.000 1.381 960 I CB 1.333 39.363 38.000 0.050 0.000 1.409 960 I HN 0.381 nan 8.210 nan 0.000 0.523 961 G N 5.754 114.573 108.800 0.032 0.000 2.387 961 G HA2 0.272 4.232 3.960 -0.000 0.000 0.294 961 G HA3 0.272 4.232 3.960 -0.000 0.000 0.294 961 G C -2.767 172.144 174.900 0.017 0.000 1.509 961 G CA -0.585 44.528 45.100 0.022 0.000 0.806 961 G HN 0.277 nan 8.290 nan 0.000 0.546 962 P HA -0.040 nan 4.420 nan 0.000 0.216 962 P C 1.327 178.619 177.300 -0.013 0.000 1.150 962 P CA 1.070 64.170 63.100 -0.000 0.000 0.837 962 P CB 0.193 31.892 31.700 -0.001 0.000 0.786 963 R N -1.864 118.630 120.500 -0.010 0.000 2.468 963 R HA 0.328 4.668 4.340 -0.000 0.000 0.280 963 R C 0.846 177.139 176.300 -0.011 0.000 0.963 963 R CA -0.124 55.967 56.100 -0.015 0.000 1.083 963 R CB 0.123 30.415 30.300 -0.013 0.000 1.200 963 R HN 0.237 nan 8.270 nan 0.000 0.541 964 L N -1.069 120.152 121.223 -0.003 0.000 2.777 964 L HA 0.390 4.730 4.340 -0.000 0.000 0.218 964 L C 0.372 177.252 176.870 0.016 0.000 1.960 964 L CA -0.753 54.090 54.840 0.005 0.000 2.783 964 L CB 0.325 42.389 42.059 0.007 0.000 2.715 964 L HN -0.203 nan 8.230 nan 0.000 0.652 965 T N 0.726 115.301 114.554 0.035 0.000 2.856 965 T HA 0.232 4.582 4.350 -0.000 0.000 0.292 965 T C -0.530 174.232 174.700 0.102 0.000 0.980 965 T CA -0.125 62.020 62.100 0.074 0.000 1.091 965 T CB 1.006 69.924 68.868 0.085 0.000 0.936 965 T HN 0.251 nan 8.240 nan 0.000 0.503 966 Q N 2.382 122.267 119.800 0.141 0.000 2.330 966 Q HA 0.589 4.929 4.340 -0.000 0.000 0.269 966 Q C -1.693 174.555 176.000 0.414 0.000 1.022 966 Q CA -0.677 55.260 55.803 0.223 0.000 0.796 966 Q CB 1.346 30.149 28.738 0.108 0.000 1.271 966 Q HN 0.458 nan 8.270 nan 0.000 0.450 967 V N 2.988 123.145 119.914 0.404 0.000 2.448 967 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 967 V C -0.381 175.840 176.094 0.212 0.000 1.025 967 V CA -0.595 61.918 62.300 0.355 0.000 0.859 967 V CB 1.536 33.543 31.823 0.307 0.000 0.988 967 V HN 0.878 nan 8.190 nan 0.000 0.431 968 S N 3.679 119.371 115.700 -0.013 0.000 2.607 968 S HA 0.880 5.350 4.470 -0.000 0.000 0.303 968 S C -0.913 173.595 174.600 -0.154 0.000 1.086 968 S CA -0.805 57.245 58.200 -0.250 0.000 0.995 968 S CB 2.140 64.844 63.200 -0.828 0.000 1.084 968 S HN 0.427 nan 8.310 nan 0.000 0.507 969 V N 2.309 122.144 119.914 -0.131 0.000 2.483 969 V HA 0.575 4.695 4.120 -0.000 0.000 0.297 969 V C -1.070 174.952 176.094 -0.120 0.000 1.027 969 V CA -0.529 61.712 62.300 -0.099 0.000 0.855 969 V CB 1.003 32.782 31.823 -0.074 0.000 0.995 969 V HN 0.805 nan 8.190 nan 0.000 0.424 970 L N 4.299 125.456 121.223 -0.109 0.000 2.301 970 L HA 0.783 5.122 4.340 -0.000 0.000 0.264 970 L C -0.190 176.642 176.870 -0.065 0.000 1.016 970 L CA -0.285 54.461 54.840 -0.157 0.000 0.821 970 L CB 2.173 44.095 42.059 -0.230 0.000 1.346 970 L HN 0.878 nan 8.230 nan 0.000 0.429 971 Q N 0.420 120.170 119.800 -0.083 0.000 2.456 971 Q HA 0.701 5.041 4.340 -0.000 0.000 0.284 971 Q C -1.788 174.196 176.000 -0.028 0.000 1.061 971 Q CA -0.939 54.862 55.803 -0.004 0.000 0.799 971 Q CB 2.438 31.227 28.738 0.084 0.000 1.445 971 Q HN 0.485 nan 8.270 nan 0.000 0.411 972 Y N -1.238 119.023 120.300 -0.064 0.000 2.570 972 Y HA 0.958 5.507 4.550 -0.000 0.000 0.345 972 Y C -0.127 175.735 175.900 -0.064 0.000 1.014 972 Y CA -0.234 57.812 58.100 -0.090 0.000 1.063 972 Y CB 1.959 40.376 38.460 -0.071 0.000 1.272 972 Y HN 0.941 nan 8.280 nan 0.000 0.477 973 G N 0.278 109.132 108.800 0.090 0.000 3.074 973 G HA2 0.090 4.050 3.960 -0.000 0.000 0.127 973 G HA3 0.090 4.050 3.960 -0.000 0.000 0.127 973 G C 0.207 175.148 174.900 0.068 0.000 1.216 973 G CA -0.034 45.079 45.100 0.023 0.000 1.390 973 G HN 0.563 nan 8.290 nan 0.000 0.676 974 S N 0.306 116.010 115.700 0.008 0.000 2.374 974 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 974 S C 1.133 175.748 174.600 0.025 0.000 1.037 974 S CA 1.976 60.182 58.200 0.011 0.000 1.024 974 S CB -0.696 62.496 63.200 -0.013 0.000 0.861 974 S HN 0.713 nan 8.310 nan 0.000 0.456 975 I N -3.734 116.845 120.570 0.015 0.000 3.354 975 I HA 0.528 4.698 4.170 -0.000 0.000 0.316 975 I C -0.964 175.139 176.117 -0.023 0.000 1.182 975 I CA -1.077 60.234 61.300 0.018 0.000 0.942 975 I CB 2.036 40.046 38.000 0.017 0.000 1.299 975 I HN -0.381 nan 8.210 nan 0.000 0.473 976 T N 1.430 115.922 114.554 -0.103 0.000 2.824 976 T HA 0.643 4.993 4.350 -0.000 0.000 0.280 976 T C -0.293 174.076 174.700 -0.550 0.000 0.995 976 T CA -0.392 61.495 62.100 -0.355 0.000 1.009 976 T CB 1.297 69.820 68.868 -0.573 0.000 0.955 976 T HN 0.878 nan 8.240 nan 0.000 0.452 977 T N 0.234 114.510 114.554 -0.463 0.000 2.908 977 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 977 T C -0.337 174.120 174.700 -0.404 0.000 1.034 977 T CA -0.889 60.992 62.100 -0.365 0.000 1.010 977 T CB 0.814 69.573 68.868 -0.182 0.000 1.068 977 T HN 0.430 nan 8.240 nan 0.000 0.481 978 I N 2.558 122.937 120.570 -0.320 0.000 2.312 978 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 978 I C -0.026 175.992 176.117 -0.165 0.000 1.031 978 I CA -0.481 60.639 61.300 -0.299 0.000 1.293 978 I CB 1.065 38.870 38.000 -0.326 0.000 1.403 978 I HN 0.720 nan 8.210 nan 0.000 0.484 979 D N 4.137 124.457 120.400 -0.134 0.000 2.394 979 D HA 0.100 4.740 4.640 -0.000 0.000 0.226 979 D C 0.072 176.338 176.300 -0.057 0.000 0.990 979 D CA 0.827 54.784 54.000 -0.072 0.000 0.902 979 D CB 0.594 41.371 40.800 -0.039 0.000 1.038 979 D HN 0.175 nan 8.370 nan 0.000 0.499 980 V N 3.503 123.375 119.914 -0.070 0.000 2.349 980 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 980 V C -2.324 173.743 176.094 -0.046 0.000 1.014 980 V CA -1.511 60.764 62.300 -0.042 0.000 0.826 980 V CB 2.092 33.892 31.823 -0.038 0.000 1.009 980 V HN -0.021 nan 8.190 nan 0.000 0.431 981 P HA 0.214 nan 4.420 nan 0.000 0.279 981 P C -0.389 176.987 177.300 0.126 0.000 1.276 981 P CA -0.833 62.312 63.100 0.076 0.000 0.801 981 P CB 0.952 32.748 31.700 0.161 0.000 1.127 982 W N 0.242 121.701 121.300 0.265 0.000 2.231 982 W HA 0.145 4.805 4.660 -0.000 0.000 0.341 982 W C 1.132 177.715 176.519 0.108 0.000 1.298 982 W CA 0.091 57.500 57.345 0.106 0.000 1.266 982 W CB 0.047 29.491 29.460 -0.026 0.000 1.172 982 W HN 0.326 nan 8.180 nan 0.000 0.568 983 N N 1.068 119.986 118.700 0.363 0.000 2.369 983 N HA 0.165 4.905 4.740 -0.000 0.000 0.287 983 N C 0.069 175.675 175.510 0.160 0.000 1.067 983 N CA -0.439 52.745 53.050 0.225 0.000 0.888 983 N CB 1.895 40.501 38.487 0.199 0.000 1.616 983 N HN 0.230 nan 8.380 nan 0.000 0.482 984 V N 1.982 121.963 119.914 0.112 0.000 2.216 984 V HA -0.088 4.032 4.120 -0.000 0.000 0.243 984 V C 0.766 176.898 176.094 0.063 0.000 1.044 984 V CA 1.229 63.570 62.300 0.069 0.000 0.995 984 V CB -0.137 31.714 31.823 0.047 0.000 0.633 984 V HN 0.584 nan 8.190 nan 0.000 0.446 985 V N 3.068 123.017 119.914 0.058 0.000 2.218 985 V HA 0.338 4.458 4.120 -0.000 0.000 0.261 985 V C -2.380 173.747 176.094 0.055 0.000 1.142 985 V CA -1.333 60.993 62.300 0.043 0.000 0.965 985 V CB -0.167 31.669 31.823 0.022 0.000 1.190 985 V HN 0.472 nan 8.190 nan 0.000 0.478 986 P HA 0.477 nan 4.420 nan 0.000 0.298 986 P C -0.688 176.660 177.300 0.081 0.000 1.314 986 P CA -0.454 62.707 63.100 0.102 0.000 0.854 986 P CB 1.308 33.083 31.700 0.124 0.000 1.019 987 E N 1.972 122.229 120.200 0.095 0.000 2.171 987 E HA 0.300 4.650 4.350 -0.000 0.000 0.271 987 E C 0.135 176.795 176.600 0.100 0.000 0.916 987 E CA -0.924 55.523 56.400 0.078 0.000 0.774 987 E CB 1.875 31.610 29.700 0.057 0.000 1.128 987 E HN 0.209 nan 8.360 nan 0.000 0.403 988 K N 1.646 122.084 120.400 0.062 0.000 2.063 988 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 988 K C 1.966 178.592 176.600 0.043 0.000 1.048 988 K CA 1.811 58.125 56.287 0.045 0.000 0.928 988 K CB -0.250 32.261 32.500 0.018 0.000 0.713 988 K HN 0.662 nan 8.250 nan 0.000 0.442 989 A N 0.828 123.679 122.820 0.051 0.000 1.940 989 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 989 A C 1.944 179.569 177.584 0.069 0.000 1.176 989 A CA 1.952 54.017 52.037 0.047 0.000 0.631 989 A CB -0.703 18.325 19.000 0.047 0.000 0.814 989 A HN 0.424 nan 8.150 nan 0.000 0.446 990 H N -0.226 118.851 119.070 0.011 0.000 2.363 990 H HA 0.080 4.636 4.556 -0.000 0.000 0.301 990 H C 1.719 177.058 175.328 0.017 0.000 1.074 990 H CA 1.698 57.755 56.048 0.015 0.000 1.354 990 H CB -0.250 29.524 29.762 0.021 0.000 1.397 990 H HN 0.351 nan 8.280 nan 0.000 0.516 991 L N -0.061 121.144 121.223 -0.030 0.000 2.083 991 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 991 L C 2.414 179.229 176.870 -0.092 0.000 1.083 991 L CA 1.010 55.807 54.840 -0.072 0.000 0.752 991 L CB -0.443 41.631 42.059 0.024 0.000 0.899 991 L HN 0.333 nan 8.230 nan 0.000 0.433 992 L N -0.429 120.758 121.223 -0.059 0.000 2.046 992 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 992 L C 2.907 179.731 176.870 -0.076 0.000 1.077 992 L CA 1.571 56.376 54.840 -0.058 0.000 0.747 992 L CB -0.767 41.270 42.059 -0.037 0.000 0.896 992 L HN 0.411 nan 8.230 nan 0.000 0.432 993 S N 0.150 115.794 115.700 -0.094 0.000 2.399 993 S HA -0.140 4.329 4.470 -0.000 0.000 0.231 993 S C 1.953 176.478 174.600 -0.125 0.000 1.022 993 S CA 0.843 58.987 58.200 -0.093 0.000 0.983 993 S CB -0.650 62.507 63.200 -0.071 0.000 0.803 993 S HN 0.359 nan 8.310 nan 0.000 0.480 994 L N 0.951 122.052 121.223 -0.202 0.000 2.056 994 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 994 L C 2.698 179.514 176.870 -0.090 0.000 1.078 994 L CA 0.950 55.689 54.840 -0.168 0.000 0.749 994 L CB -0.672 41.258 42.059 -0.215 0.000 0.901 994 L HN 0.259 nan 8.230 nan 0.000 0.433 995 V N -0.537 119.327 119.914 -0.085 0.000 2.358 995 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 995 V C 2.139 178.203 176.094 -0.050 0.000 1.047 995 V CA 1.687 63.947 62.300 -0.067 0.000 1.035 995 V CB -0.511 31.264 31.823 -0.079 0.000 0.658 995 V HN 0.403 nan 8.190 nan 0.000 0.452 996 D N 0.623 120.994 120.400 -0.049 0.000 2.149 996 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 996 D C 2.013 178.309 176.300 -0.006 0.000 1.001 996 D CA 2.024 56.006 54.000 -0.030 0.000 0.849 996 D CB -0.226 40.556 40.800 -0.030 0.000 0.939 996 D HN 0.536 nan 8.370 nan 0.000 0.449 997 V N -1.816 118.094 119.914 -0.008 0.000 3.573 997 V HA 0.108 4.228 4.120 -0.000 0.000 0.270 997 V C 1.064 177.179 176.094 0.035 0.000 1.221 997 V CA -0.047 62.259 62.300 0.009 0.000 1.163 997 V CB -0.793 31.028 31.823 -0.003 0.000 0.847 997 V HN -0.020 nan 8.190 nan 0.000 0.468 998 M N 2.086 121.720 119.600 0.057 0.000 2.248 998 M HA 0.269 4.748 4.480 -0.000 0.000 0.345 998 M C -0.062 176.368 176.300 0.216 0.000 1.243 998 M CA 1.003 56.383 55.300 0.133 0.000 1.090 998 M CB 0.392 33.098 32.600 0.177 0.000 1.683 998 M HN 0.339 nan 8.290 nan 0.000 0.450 999 Q N 2.582 122.461 119.800 0.131 0.000 2.377 999 Q HA 0.404 4.744 4.340 -0.000 0.000 0.271 999 Q C -0.693 175.141 176.000 -0.275 0.000 1.077 999 Q CA -0.809 55.007 55.803 0.022 0.000 0.820 999 Q CB 2.269 30.990 28.738 -0.028 0.000 1.347 999 Q HN 0.690 nan 8.270 nan 0.000 0.444 1000 R N 0.451 120.532 120.500 -0.697 0.000 2.590 1000 R HA 0.003 4.342 4.340 -0.000 0.000 0.274 1000 R C 0.678 176.657 176.300 -0.534 0.000 1.061 1000 R CA 0.030 55.425 56.100 -1.174 0.000 1.081 1000 R CB 0.554 30.062 30.300 -1.321 0.000 0.984 1000 R HN 0.599 nan 8.270 nan 0.000 0.448 1001 E N 2.960 122.887 120.200 -0.456 0.000 2.085 1001 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 1001 E C 0.651 177.127 176.600 -0.206 0.000 0.994 1001 E CA 1.869 58.117 56.400 -0.254 0.000 0.801 1001 E CB -0.332 29.244 29.700 -0.205 0.000 0.743 1001 E HN 1.003 nan 8.360 nan 0.000 0.453 1002 G N -1.694 106.966 108.800 -0.234 0.000 2.829 1002 G HA2 0.281 4.241 3.960 -0.000 0.000 0.628 1002 G HA3 0.281 4.241 3.960 -0.000 0.000 0.628 1002 G C 0.526 175.359 174.900 -0.111 0.000 1.412 1002 G CA 0.002 45.005 45.100 -0.163 0.000 0.864 1002 G HN 1.281 nan 8.290 nan 0.000 0.544 1003 G N -0.688 108.063 108.800 -0.082 0.000 2.549 1003 G HA2 0.394 4.354 3.960 -0.000 0.000 0.404 1003 G HA3 0.394 4.354 3.960 -0.000 0.000 0.404 1003 G C -2.463 172.419 174.900 -0.030 0.000 1.292 1003 G CA 0.566 45.637 45.100 -0.049 0.000 0.935 1003 G HN 1.519 nan 8.290 nan 0.000 0.512 1004 P HA 0.447 nan 4.420 nan 0.000 0.276 1004 P C -0.208 177.137 177.300 0.075 0.000 1.252 1004 P CA -0.222 62.889 63.100 0.020 0.000 0.802 1004 P CB 1.031 32.741 31.700 0.017 0.000 1.035 1005 S N 1.491 117.255 115.700 0.108 0.000 3.072 1005 S HA 0.097 4.567 4.470 -0.000 0.000 0.306 1005 S C 0.463 175.154 174.600 0.152 0.000 1.207 1005 S CA -0.309 58.029 58.200 0.229 0.000 1.008 1005 S CB -0.664 62.673 63.200 0.229 0.000 1.390 1005 S HN 0.267 nan 8.310 nan 0.000 0.523 1006 Q N 2.927 122.813 119.800 0.145 0.000 3.006 1006 Q HA 0.265 4.604 4.340 -0.000 0.000 0.260 1006 Q C 0.871 176.793 176.000 -0.129 0.000 1.356 1006 Q CA -0.068 55.750 55.803 0.025 0.000 1.070 1006 Q CB -0.033 28.730 28.738 0.041 0.000 1.507 1006 Q HN 0.699 nan 8.270 nan 0.000 0.568 1007 I N -0.726 119.723 120.570 -0.201 0.000 2.353 1007 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 1007 I C 2.065 178.030 176.117 -0.253 0.000 1.119 1007 I CA 1.012 62.061 61.300 -0.418 0.000 1.417 1007 I CB -0.187 37.647 38.000 -0.276 0.000 1.078 1007 I HN 0.472 nan 8.210 nan 0.000 0.421 1008 G N 0.858 109.583 108.800 -0.124 0.000 2.421 1008 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 1008 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 1008 G C 1.267 176.137 174.900 -0.051 0.000 1.171 1008 G CA 1.305 46.362 45.100 -0.070 0.000 0.775 1008 G HN 0.367 nan 8.290 nan 0.000 0.543 1009 D N 0.571 120.947 120.400 -0.039 0.000 2.123 1009 D HA -0.006 4.634 4.640 -0.000 0.000 0.196 1009 D C 2.682 178.999 176.300 0.028 0.000 0.992 1009 D CA 1.560 55.565 54.000 0.009 0.000 0.833 1009 D CB -0.284 40.531 40.800 0.025 0.000 0.954 1009 D HN 0.253 nan 8.370 nan 0.000 0.455 1010 A N -0.037 122.734 122.820 -0.080 0.000 1.877 1010 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 1010 A C 2.136 179.705 177.584 -0.025 0.000 1.186 1010 A CA 1.365 53.340 52.037 -0.103 0.000 0.620 1010 A CB -0.951 17.796 19.000 -0.422 0.000 0.822 1010 A HN 0.388 nan 8.150 nan 0.000 0.443 1011 L N 0.283 121.461 121.223 -0.075 0.000 2.083 1011 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 1011 L C 2.357 179.263 176.870 0.060 0.000 1.083 1011 L CA 2.301 57.137 54.840 -0.006 0.000 0.752 1011 L CB -1.149 40.887 42.059 -0.038 0.000 0.899 1011 L HN 0.302 nan 8.230 nan 0.000 0.433 1012 G N -1.138 107.695 108.800 0.055 0.000 2.440 1012 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.218 1012 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.218 1012 G C 1.654 176.624 174.900 0.117 0.000 1.154 1012 G CA 0.974 46.114 45.100 0.067 0.000 0.767 1012 G HN 0.487 nan 8.290 nan 0.000 0.552 1013 F N 2.030 121.978 119.950 -0.002 0.000 2.075 1013 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 1013 F C 2.959 178.791 175.800 0.052 0.000 1.113 1013 F CA 1.539 59.541 58.000 0.002 0.000 1.218 1013 F CB -0.051 38.929 39.000 -0.032 0.000 0.984 1013 F HN 0.249 nan 8.300 nan 0.000 0.472 1014 A N -0.148 122.908 122.820 0.394 0.000 1.883 1014 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 1014 A C 2.227 179.981 177.584 0.283 0.000 1.186 1014 A CA 2.126 54.359 52.037 0.326 0.000 0.624 1014 A CB -1.419 17.701 19.000 0.200 0.000 0.822 1014 A HN 0.287 nan 8.150 nan 0.000 0.444 1015 V N 0.185 120.210 119.914 0.185 0.000 2.287 1015 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 1015 V C 2.707 178.886 176.094 0.142 0.000 1.053 1015 V CA 2.542 64.925 62.300 0.139 0.000 1.027 1015 V CB -0.867 31.005 31.823 0.081 0.000 0.646 1015 V HN 0.718 nan 8.190 nan 0.000 0.447 1016 R N -0.441 120.128 120.500 0.116 0.000 2.081 1016 R HA -0.211 4.129 4.340 -0.000 0.000 0.235 1016 R C 2.219 178.627 176.300 0.180 0.000 1.131 1016 R CA 1.933 58.081 56.100 0.079 0.000 0.960 1016 R CB -0.941 29.331 30.300 -0.046 0.000 0.856 1016 R HN 0.528 nan 8.270 nan 0.000 0.436 1017 Y N 0.356 120.715 120.300 0.099 0.000 2.293 1017 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 1017 Y C 1.690 177.876 175.900 0.476 0.000 1.137 1017 Y CA 1.422 59.668 58.100 0.243 0.000 1.202 1017 Y CB -0.098 38.509 38.460 0.246 0.000 0.990 1017 Y HN 0.081 nan 8.280 nan 0.000 0.537 1018 L N -0.777 120.684 121.223 0.397 0.000 2.217 1018 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 1018 L C 1.963 178.886 176.870 0.088 0.000 1.107 1018 L CA 1.745 56.752 54.840 0.279 0.000 0.783 1018 L CB -0.412 41.802 42.059 0.258 0.000 0.919 1018 L HN 0.312 nan 8.230 nan 0.000 0.442 1019 T N -5.810 108.803 114.554 0.099 0.000 3.054 1019 T HA 0.079 4.429 4.350 -0.000 0.000 0.255 1019 T C 0.749 175.476 174.700 0.044 0.000 1.035 1019 T CA -0.189 61.938 62.100 0.044 0.000 0.941 1019 T CB 0.277 69.173 68.868 0.047 0.000 1.026 1019 T HN 0.032 nan 8.240 nan 0.000 0.533 1020 S N 1.672 117.424 115.700 0.088 0.000 2.404 1020 S HA 0.241 4.711 4.470 -0.000 0.000 0.309 1020 S C 1.145 175.780 174.600 0.058 0.000 1.076 1020 S CA -0.687 57.592 58.200 0.132 0.000 1.095 1020 S CB 0.532 63.933 63.200 0.336 0.000 0.972 1020 S HN 0.247 nan 8.310 nan 0.000 0.484 1021 E N 4.811 125.006 120.200 -0.008 0.000 2.150 1021 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 1021 E C 1.876 178.439 176.600 -0.061 0.000 0.985 1021 E CA 1.163 57.526 56.400 -0.061 0.000 0.814 1021 E CB -0.478 29.185 29.700 -0.062 0.000 0.752 1021 E HN 0.965 nan 8.360 nan 0.000 0.466 1022 M N -0.134 119.419 119.600 -0.079 0.000 2.358 1022 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 1022 M C 0.948 177.109 176.300 -0.231 0.000 1.064 1022 M CA 1.684 56.877 55.300 -0.178 0.000 1.093 1022 M CB -0.358 32.090 32.600 -0.253 0.000 1.401 1022 M HN 0.024 nan 8.290 nan 0.000 0.440 1023 H N -0.161 118.958 119.070 0.082 0.000 2.551 1023 H HA 0.385 4.941 4.556 -0.000 0.000 0.271 1023 H C 1.299 176.749 175.328 0.204 0.000 0.984 1023 H CA 0.676 56.832 56.048 0.181 0.000 1.164 1023 H CB 0.750 30.691 29.762 0.298 0.000 1.437 1023 H HN 0.700 nan 8.280 nan 0.000 0.550 1024 G N -0.319 108.541 108.800 0.100 0.000 2.367 1024 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.181 1024 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.181 1024 G C 0.499 175.080 174.900 -0.531 0.000 1.000 1024 G CA -0.266 44.812 45.100 -0.036 0.000 0.693 1024 G HN 0.552 nan 8.290 nan 0.000 0.480 1025 A N 0.533 122.926 122.820 -0.712 0.000 2.425 1025 A HA 0.699 5.019 4.320 -0.000 0.000 0.242 1025 A C 0.605 177.908 177.584 -0.468 0.000 1.077 1025 A CA 0.281 51.783 52.037 -0.893 0.000 0.781 1025 A CB 0.211 18.881 19.000 -0.551 0.000 1.020 1025 A HN 0.473 nan 8.150 nan 0.000 0.494 1026 R N 2.349 122.595 120.500 -0.424 0.000 2.265 1026 R HA 0.305 4.645 4.340 -0.000 0.000 0.319 1026 R C -2.018 174.179 176.300 -0.171 0.000 1.006 1026 R CA -1.647 54.307 56.100 -0.243 0.000 0.880 1026 R CB 0.929 31.104 30.300 -0.208 0.000 1.077 1026 R HN 0.469 nan 8.270 nan 0.000 0.454 1027 P HA -0.190 nan 4.420 nan 0.000 0.215 1027 P C 1.128 178.386 177.300 -0.070 0.000 1.157 1027 P CA 1.343 64.393 63.100 -0.084 0.000 0.874 1027 P CB 0.227 31.888 31.700 -0.064 0.000 0.790 1028 G N -1.275 107.484 108.800 -0.068 0.000 2.744 1028 G HA2 0.161 4.121 3.960 -0.000 0.000 0.211 1028 G HA3 0.161 4.121 3.960 -0.000 0.000 0.211 1028 G C 0.566 175.435 174.900 -0.052 0.000 1.143 1028 G CA 0.363 45.432 45.100 -0.052 0.000 0.788 1028 G HN 0.463 nan 8.290 nan 0.000 0.534 1029 A N 0.266 123.042 122.820 -0.072 0.000 2.340 1029 A HA 0.639 4.959 4.320 -0.000 0.000 0.268 1029 A C 0.725 178.284 177.584 -0.042 0.000 1.100 1029 A CA -0.250 51.748 52.037 -0.065 0.000 0.803 1029 A CB 0.537 19.473 19.000 -0.107 0.000 1.043 1029 A HN 0.194 nan 8.150 nan 0.000 0.488 1030 S N 1.231 116.921 115.700 -0.017 0.000 2.579 1030 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 1030 S C -0.016 174.597 174.600 0.022 0.000 1.345 1030 S CA -0.127 58.078 58.200 0.008 0.000 1.031 1030 S CB 0.244 63.460 63.200 0.026 0.000 0.892 1030 S HN 0.552 nan 8.310 nan 0.000 0.529 1031 K N 1.254 121.680 120.400 0.044 0.000 2.345 1031 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 1031 K C -0.795 175.877 176.600 0.119 0.000 0.934 1031 K CA -0.577 55.755 56.287 0.075 0.000 0.801 1031 K CB 1.965 34.499 32.500 0.056 0.000 1.137 1031 K HN 0.636 nan 8.250 nan 0.000 0.424 1032 A N 1.342 124.270 122.820 0.179 0.000 2.549 1032 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 1032 A C -1.540 176.189 177.584 0.241 0.000 1.061 1032 A CA -0.774 51.402 52.037 0.231 0.000 0.690 1032 A CB 1.948 21.150 19.000 0.337 0.000 1.287 1032 A HN 0.383 nan 8.150 nan 0.000 0.402 1033 V N 2.554 122.607 119.914 0.232 0.000 2.588 1033 V HA 0.642 4.762 4.120 -0.000 0.000 0.304 1033 V C -1.131 175.118 176.094 0.257 0.000 1.042 1033 V CA -0.459 61.966 62.300 0.208 0.000 0.877 1033 V CB 1.829 33.746 31.823 0.157 0.000 0.996 1033 V HN 0.857 nan 8.190 nan 0.000 0.425 1034 V N 8.312 128.358 119.914 0.220 0.000 2.364 1034 V HA 0.480 4.600 4.120 -0.000 0.000 0.272 1034 V C 0.076 176.273 176.094 0.173 0.000 1.036 1034 V CA -0.294 62.153 62.300 0.246 0.000 0.880 1034 V CB 1.346 33.335 31.823 0.277 0.000 0.991 1034 V HN 0.758 nan 8.190 nan 0.000 0.460 1035 I N 6.342 126.998 120.570 0.143 0.000 2.362 1035 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 1035 I C -0.618 175.549 176.117 0.084 0.000 0.994 1035 I CA -0.565 60.804 61.300 0.116 0.000 1.158 1035 I CB 1.074 39.117 38.000 0.072 0.000 1.315 1035 I HN 0.489 nan 8.210 nan 0.000 0.451 1036 L N 7.652 128.935 121.223 0.101 0.000 2.334 1036 L HA 0.560 4.900 4.340 -0.000 0.000 0.277 1036 L C -0.785 176.164 176.870 0.130 0.000 1.075 1036 L CA -0.791 54.062 54.840 0.023 0.000 0.804 1036 L CB 1.515 43.536 42.059 -0.063 0.000 1.174 1036 L HN 0.326 nan 8.230 nan 0.000 0.438 1037 V N 1.197 121.130 119.914 0.032 0.000 2.524 1037 V HA 0.224 4.343 4.120 -0.000 0.000 0.297 1037 V C 0.508 176.643 176.094 0.068 0.000 1.035 1037 V CA -0.294 62.058 62.300 0.087 0.000 0.867 1037 V CB 1.704 33.522 31.823 -0.009 0.000 1.004 1037 V HN 0.945 nan 8.190 nan 0.000 0.426 1038 T N -1.238 113.439 114.554 0.206 0.000 3.010 1038 T HA 0.290 4.640 4.350 -0.000 0.000 0.257 1038 T C 0.125 175.079 174.700 0.423 0.000 1.020 1038 T CA 0.182 62.481 62.100 0.333 0.000 0.938 1038 T CB 0.495 69.577 68.868 0.357 0.000 1.049 1038 T HN 0.526 nan 8.240 nan 0.000 0.522 1039 D N 0.004 120.589 120.400 0.309 0.000 2.664 1039 D HA 0.436 5.076 4.640 -0.000 0.000 0.292 1039 D C -0.957 175.467 176.300 0.207 0.000 1.214 1039 D CA -0.620 53.518 54.000 0.230 0.000 0.932 1039 D CB 2.365 43.236 40.800 0.119 0.000 1.420 1039 D HN -0.032 nan 8.370 nan 0.000 0.471 1040 V N 1.126 121.122 119.914 0.137 0.000 2.637 1040 V HA 0.184 4.304 4.120 -0.000 0.000 0.296 1040 V C 0.884 177.031 176.094 0.088 0.000 1.046 1040 V CA -0.134 62.230 62.300 0.107 0.000 1.066 1040 V CB 1.120 32.980 31.823 0.061 0.000 0.968 1040 V HN 0.513 nan 8.190 nan 0.000 0.483 1041 S N 3.084 118.829 115.700 0.075 0.000 2.533 1041 S HA 0.087 4.556 4.470 -0.000 0.000 0.282 1041 S C 1.068 175.688 174.600 0.033 0.000 1.304 1041 S CA -0.200 58.028 58.200 0.047 0.000 1.063 1041 S CB 1.091 64.299 63.200 0.012 0.000 0.881 1041 S HN 0.901 nan 8.310 nan 0.000 0.493 1042 V N 1.394 121.327 119.914 0.031 0.000 3.306 1042 V HA 0.197 4.317 4.120 -0.000 0.000 0.264 1042 V C 0.410 176.511 176.094 0.011 0.000 1.149 1042 V CA 0.743 63.056 62.300 0.020 0.000 1.143 1042 V CB -0.959 30.876 31.823 0.020 0.000 0.767 1042 V HN 0.848 nan 8.190 nan 0.000 0.476 1043 D N -0.301 120.102 120.400 0.006 0.000 2.414 1043 D HA 0.416 5.056 4.640 -0.000 0.000 0.241 1043 D C -0.179 176.119 176.300 -0.004 0.000 1.008 1043 D CA -0.592 53.408 54.000 0.000 0.000 1.001 1043 D CB 1.573 42.371 40.800 -0.003 0.000 1.277 1043 D HN 0.069 nan 8.370 nan 0.000 0.538 1044 S N -0.846 114.852 115.700 -0.003 0.000 2.549 1044 S HA 0.217 4.686 4.470 -0.000 0.000 0.279 1044 S C 1.130 175.723 174.600 -0.011 0.000 1.321 1044 S CA -0.295 57.902 58.200 -0.004 0.000 1.054 1044 S CB 0.302 63.501 63.200 -0.002 0.000 0.899 1044 S HN 0.568 nan 8.310 nan 0.000 0.497 1045 V N 1.772 121.678 119.914 -0.012 0.000 3.650 1045 V HA 0.235 4.355 4.120 -0.000 0.000 0.271 1045 V C 1.242 177.327 176.094 -0.015 0.000 1.281 1045 V CA 0.636 62.924 62.300 -0.021 0.000 1.120 1045 V CB -0.590 31.219 31.823 -0.024 0.000 0.856 1045 V HN 0.676 nan 8.190 nan 0.000 0.443 1046 D N 2.565 122.960 120.400 -0.009 0.000 2.097 1046 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 1046 D C 2.316 178.611 176.300 -0.007 0.000 0.989 1046 D CA 2.150 56.145 54.000 -0.007 0.000 0.827 1046 D CB -0.285 40.513 40.800 -0.004 0.000 0.966 1046 D HN 0.548 nan 8.370 nan 0.000 0.456 1047 A N 0.763 123.579 122.820 -0.006 0.000 1.877 1047 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 1047 A C 2.269 179.850 177.584 -0.004 0.000 1.186 1047 A CA 2.201 54.236 52.037 -0.004 0.000 0.620 1047 A CB -0.983 18.016 19.000 -0.002 0.000 0.822 1047 A HN 0.235 nan 8.150 nan 0.000 0.443 1048 A N -0.200 122.616 122.820 -0.006 0.000 1.902 1048 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 1048 A C 2.492 180.073 177.584 -0.006 0.000 1.181 1048 A CA 2.120 54.155 52.037 -0.003 0.000 0.623 1048 A CB -0.987 18.007 19.000 -0.009 0.000 0.818 1048 A HN 1.075 nan 8.150 nan 0.000 0.443 1049 A N -0.277 122.535 122.820 -0.013 0.000 1.930 1049 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 1049 A C 1.840 179.415 177.584 -0.016 0.000 1.175 1049 A CA 2.105 54.131 52.037 -0.018 0.000 0.627 1049 A CB -0.589 18.399 19.000 -0.021 0.000 0.815 1049 A HN 0.535 nan 8.150 nan 0.000 0.443 1050 D N -0.395 119.998 120.400 -0.011 0.000 2.149 1050 D HA 0.046 4.686 4.640 -0.000 0.000 0.201 1050 D C 2.014 178.310 176.300 -0.006 0.000 0.972 1050 D CA 1.330 55.324 54.000 -0.010 0.000 0.835 1050 D CB -0.164 40.631 40.800 -0.007 0.000 0.966 1050 D HN 0.314 nan 8.370 nan 0.000 0.476 1051 A N 0.576 123.395 122.820 -0.002 0.000 1.902 1051 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 1051 A C 2.371 179.959 177.584 0.006 0.000 1.181 1051 A CA 2.122 54.161 52.037 0.004 0.000 0.623 1051 A CB -1.082 17.923 19.000 0.009 0.000 0.818 1051 A HN 0.304 nan 8.150 nan 0.000 0.443 1052 A N -0.102 122.721 122.820 0.004 0.000 1.865 1052 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 1052 A C 2.295 179.874 177.584 -0.009 0.000 1.191 1052 A CA 1.947 53.986 52.037 0.003 0.000 0.623 1052 A CB -0.640 18.357 19.000 -0.006 0.000 0.826 1052 A HN 0.557 nan 8.150 nan 0.000 0.444 1053 R N -0.423 120.066 120.500 -0.019 0.000 2.096 1053 R HA -0.160 4.179 4.340 -0.000 0.000 0.240 1053 R C 2.465 178.757 176.300 -0.014 0.000 1.139 1053 R CA 2.037 58.122 56.100 -0.024 0.000 0.952 1053 R CB -0.544 29.741 30.300 -0.025 0.000 0.854 1053 R HN 0.493 nan 8.270 nan 0.000 0.436 1054 S N 0.454 116.149 115.700 -0.008 0.000 2.383 1054 S HA -0.068 4.402 4.470 -0.000 0.000 0.229 1054 S C 1.310 175.909 174.600 -0.002 0.000 1.030 1054 S CA 1.257 59.454 58.200 -0.005 0.000 1.002 1054 S CB -0.170 63.028 63.200 -0.002 0.000 0.829 1054 S HN 0.455 nan 8.310 nan 0.000 0.467 1055 N N 0.801 119.502 118.700 0.002 0.000 2.314 1055 N HA 0.176 4.916 4.740 -0.000 0.000 0.200 1055 N C -0.336 175.177 175.510 0.005 0.000 1.135 1055 N CA 0.036 53.090 53.050 0.007 0.000 0.835 1055 N CB 0.134 38.631 38.487 0.018 0.000 0.989 1055 N HN 0.374 nan 8.380 nan 0.000 0.478 1056 R N -0.292 120.206 120.500 -0.003 0.000 3.525 1056 R HA -0.120 4.220 4.340 -0.000 0.000 0.276 1056 R C -0.806 175.494 176.300 -0.001 0.000 1.116 1056 R CA 0.185 56.281 56.100 -0.007 0.000 0.745 1056 R CB -2.184 28.112 30.300 -0.006 0.000 1.185 1056 R HN -0.065 nan 8.270 nan 0.000 0.454 1057 V N 1.445 121.361 119.914 0.002 0.000 2.348 1057 V HA 0.128 4.248 4.120 -0.000 0.000 0.270 1057 V C 0.910 176.987 176.094 -0.028 0.000 1.037 1057 V CA -0.093 62.216 62.300 0.016 0.000 0.872 1057 V CB 1.773 33.621 31.823 0.041 0.000 1.002 1057 V HN 0.136 nan 8.190 nan 0.000 0.464 1058 T N 5.416 119.944 114.554 -0.044 0.000 2.814 1058 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 1058 T C -0.004 174.544 174.700 -0.253 0.000 0.956 1058 T CA -0.088 61.899 62.100 -0.188 0.000 1.123 1058 T CB 0.957 69.704 68.868 -0.203 0.000 0.902 1058 T HN 0.363 nan 8.240 nan 0.000 0.528 1059 V N 4.789 124.498 119.914 -0.341 0.000 2.398 1059 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 1059 V C -0.617 175.229 176.094 -0.413 0.000 1.026 1059 V CA -0.761 61.400 62.300 -0.233 0.000 0.868 1059 V CB 0.872 32.630 31.823 -0.109 0.000 0.982 1059 V HN 0.785 nan 8.190 nan 0.000 0.443 1060 F N 6.129 126.081 119.950 0.004 0.000 2.359 1060 F HA 0.461 4.988 4.527 -0.000 0.000 0.370 1060 F C -2.320 173.481 175.800 0.001 0.000 1.077 1060 F CA -2.608 55.387 58.000 -0.008 0.000 1.136 1060 F CB 1.341 40.324 39.000 -0.027 0.000 1.387 1060 F HN 0.323 nan 8.300 nan 0.000 0.468 1061 P HA 0.271 nan 4.420 nan 0.000 0.280 1061 P C -0.373 176.938 177.300 0.019 0.000 1.244 1061 P CA -0.038 63.085 63.100 0.038 0.000 0.784 1061 P CB 1.162 32.855 31.700 -0.013 0.000 0.913 1062 I N 2.513 123.063 120.570 -0.033 0.000 2.420 1062 I HA 0.372 4.542 4.170 -0.000 0.000 0.282 1062 I C 0.817 176.801 176.117 -0.221 0.000 1.019 1062 I CA -0.531 60.713 61.300 -0.094 0.000 1.130 1062 I CB 1.632 39.575 38.000 -0.096 0.000 1.262 1062 I HN 0.320 nan 8.210 nan 0.000 0.454 1063 G N 6.900 115.468 108.800 -0.387 0.000 2.353 1063 G HA2 0.682 4.642 3.960 -0.000 0.000 0.284 1063 G HA3 0.682 4.642 3.960 -0.000 0.000 0.284 1063 G C -0.721 173.934 174.900 -0.408 0.000 1.172 1063 G CA -0.203 44.367 45.100 -0.883 0.000 0.854 1063 G HN 0.461 nan 8.290 nan 0.000 0.485 1064 I N 1.594 122.067 120.570 -0.163 0.000 2.466 1064 I HA 0.720 4.890 4.170 -0.000 0.000 0.289 1064 I C 0.666 176.923 176.117 0.233 0.000 1.026 1064 I CA 0.306 61.642 61.300 0.059 0.000 1.078 1064 I CB 1.791 39.766 38.000 -0.042 0.000 1.249 1064 I HN 1.079 nan 8.210 nan 0.000 0.429 1065 G N 4.796 113.719 108.800 0.205 0.000 2.587 1065 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.212 1065 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.212 1065 G C -0.482 174.517 174.900 0.165 0.000 1.327 1065 G CA 0.073 45.256 45.100 0.138 0.000 0.898 1065 G HN 0.857 nan 8.290 nan 0.000 0.551 1066 D N -1.101 119.394 120.400 0.159 0.000 2.538 1066 D HA 0.289 4.928 4.640 -0.000 0.000 0.231 1066 D C 1.438 177.735 176.300 -0.005 0.000 1.229 1066 D CA -0.086 53.929 54.000 0.026 0.000 0.828 1066 D CB 0.222 41.053 40.800 0.052 0.000 1.035 1066 D HN 0.562 nan 8.370 nan 0.000 0.495 1067 R N -0.535 120.002 120.500 0.062 0.000 2.342 1067 R HA 0.132 4.472 4.340 -0.000 0.000 0.204 1067 R C 0.122 176.428 176.300 0.010 0.000 0.882 1067 R CA -0.254 55.871 56.100 0.042 0.000 1.041 1067 R CB 0.127 30.493 30.300 0.111 0.000 1.188 1067 R HN 0.254 nan 8.270 nan 0.000 0.598 1068 Y N 0.939 121.310 120.300 0.119 0.000 2.385 1068 Y HA 0.173 4.723 4.550 -0.000 0.000 0.346 1068 Y C 0.077 176.015 175.900 0.063 0.000 1.270 1068 Y CA -1.127 57.029 58.100 0.093 0.000 1.472 1068 Y CB 0.258 38.780 38.460 0.103 0.000 1.354 1068 Y HN -0.231 nan 8.280 nan 0.000 0.611 1069 D N 1.392 121.944 120.400 0.254 0.000 2.359 1069 D HA 0.289 4.929 4.640 -0.000 0.000 0.230 1069 D C 0.611 177.063 176.300 0.253 0.000 1.118 1069 D CA 0.216 54.302 54.000 0.143 0.000 0.844 1069 D CB 1.619 42.479 40.800 0.100 0.000 1.059 1069 D HN 0.858 nan 8.370 nan 0.000 0.493 1070 A N 3.955 126.883 122.820 0.181 0.000 1.933 1070 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 1070 A C 2.071 179.741 177.584 0.145 0.000 1.175 1070 A CA 1.816 53.996 52.037 0.239 0.000 0.628 1070 A CB -0.326 18.761 19.000 0.145 0.000 0.814 1070 A HN 0.638 nan 8.150 nan 0.000 0.444 1071 A N -0.678 122.197 122.820 0.092 0.000 1.902 1071 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 1071 A C 2.119 179.738 177.584 0.058 0.000 1.181 1071 A CA 1.633 53.706 52.037 0.061 0.000 0.623 1071 A CB -0.563 18.461 19.000 0.041 0.000 0.818 1071 A HN 0.654 nan 8.150 nan 0.000 0.443 1072 Q N -0.446 119.397 119.800 0.072 0.000 2.084 1072 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 1072 Q C 2.108 178.136 176.000 0.047 0.000 0.978 1072 Q CA 1.346 57.183 55.803 0.056 0.000 0.844 1072 Q CB -0.343 28.435 28.738 0.067 0.000 0.898 1072 Q HN 0.668 nan 8.270 nan 0.000 0.426 1073 L N 0.346 121.613 121.223 0.073 0.000 2.042 1073 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 1073 L C 2.733 179.615 176.870 0.020 0.000 1.076 1073 L CA 1.395 56.254 54.840 0.033 0.000 0.749 1073 L CB -0.499 41.579 42.059 0.032 0.000 0.893 1073 L HN 0.261 nan 8.230 nan 0.000 0.432 1074 R N 0.684 121.205 120.500 0.035 0.000 2.096 1074 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 1074 R C 2.256 178.558 176.300 0.003 0.000 1.127 1074 R CA 1.395 57.507 56.100 0.020 0.000 0.968 1074 R CB -0.219 30.099 30.300 0.030 0.000 0.861 1074 R HN 0.313 nan 8.270 nan 0.000 0.440 1075 I N 1.026 121.600 120.570 0.007 0.000 2.226 1075 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 1075 I C 2.219 178.327 176.117 -0.016 0.000 1.100 1075 I CA 1.120 62.418 61.300 -0.003 0.000 1.374 1075 I CB -0.193 37.809 38.000 0.003 0.000 1.057 1075 I HN 0.218 nan 8.210 nan 0.000 0.413 1076 L N 0.541 121.754 121.223 -0.017 0.000 2.079 1076 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 1076 L C 2.640 179.481 176.870 -0.048 0.000 1.081 1076 L CA 1.410 56.232 54.840 -0.030 0.000 0.752 1076 L CB -0.698 41.344 42.059 -0.028 0.000 0.896 1076 L HN 0.257 nan 8.230 nan 0.000 0.433 1077 A N -0.446 122.342 122.820 -0.053 0.000 2.209 1077 A HA 0.253 4.573 4.320 -0.000 0.000 0.212 1077 A C 1.602 179.130 177.584 -0.093 0.000 1.158 1077 A CA 0.862 52.843 52.037 -0.093 0.000 0.742 1077 A CB -0.737 18.214 19.000 -0.081 0.000 0.790 1077 A HN 0.527 nan 8.150 nan 0.000 0.472 1078 G N -0.487 108.277 108.800 -0.060 0.000 2.566 1078 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 1078 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 1078 G C -0.795 174.077 174.900 -0.047 0.000 1.225 1078 G CA 0.247 45.317 45.100 -0.051 0.000 0.966 1078 G HN 0.263 nan 8.290 nan 0.000 0.560 1079 P HA -0.030 nan 4.420 nan 0.000 0.216 1079 P C 2.215 179.491 177.300 -0.040 0.000 1.154 1079 P CA 3.241 66.319 63.100 -0.038 0.000 0.865 1079 P CB -0.379 31.298 31.700 -0.038 0.000 0.789 1080 A N -0.949 121.834 122.820 -0.061 0.000 2.019 1080 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 1080 A C 1.674 179.234 177.584 -0.040 0.000 1.164 1080 A CA 1.582 53.583 52.037 -0.060 0.000 0.644 1080 A CB -1.595 17.341 19.000 -0.107 0.000 0.805 1080 A HN 0.341 nan 8.150 nan 0.000 0.449 1081 G N -0.279 108.497 108.800 -0.040 0.000 2.614 1081 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.303 1081 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.303 1081 G C 0.477 175.370 174.900 -0.010 0.000 1.270 1081 G CA 0.502 45.590 45.100 -0.020 0.000 0.988 1081 G HN 0.322 nan 8.290 nan 0.000 0.551 1082 D N 0.317 120.722 120.400 0.008 0.000 2.309 1082 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 1082 D C 2.494 178.811 176.300 0.029 0.000 0.968 1082 D CA 1.380 55.394 54.000 0.023 0.000 0.882 1082 D CB -0.212 40.607 40.800 0.032 0.000 0.918 1082 D HN 0.358 nan 8.370 nan 0.000 0.503 1083 S N 0.577 116.289 115.700 0.021 0.000 2.383 1083 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 1083 S C 1.432 176.066 174.600 0.056 0.000 1.030 1083 S CA 0.999 59.219 58.200 0.033 0.000 1.002 1083 S CB 0.034 63.247 63.200 0.021 0.000 0.829 1083 S HN 0.113 nan 8.310 nan 0.000 0.467 1084 N N 0.525 119.245 118.700 0.032 0.000 2.270 1084 N HA 0.220 4.960 4.740 -0.000 0.000 0.198 1084 N C -0.881 174.696 175.510 0.111 0.000 1.117 1084 N CA 0.060 53.155 53.050 0.075 0.000 0.845 1084 N CB 0.867 39.254 38.487 -0.166 0.000 0.980 1084 N HN 0.180 nan 8.380 nan 0.000 0.486 1085 V N 1.095 121.052 119.914 0.071 0.000 2.427 1085 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 1085 V C 0.129 176.265 176.094 0.069 0.000 1.034 1085 V CA -0.726 61.611 62.300 0.060 0.000 0.893 1085 V CB 2.142 33.988 31.823 0.038 0.000 0.982 1085 V HN -0.239 nan 8.190 nan 0.000 0.452 1086 V N 5.345 125.294 119.914 0.058 0.000 2.459 1086 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 1086 V C -0.112 175.991 176.094 0.015 0.000 1.029 1086 V CA -0.885 61.446 62.300 0.052 0.000 0.874 1086 V CB 1.872 33.739 31.823 0.072 0.000 0.985 1086 V HN 0.835 nan 8.190 nan 0.000 0.438 1087 K N 5.913 126.345 120.400 0.053 0.000 2.473 1087 K HA 0.565 4.885 4.320 -0.000 0.000 0.246 1087 K C -1.095 175.561 176.600 0.093 0.000 1.011 1087 K CA -0.313 56.035 56.287 0.102 0.000 0.984 1087 K CB 1.306 33.915 32.500 0.182 0.000 1.250 1087 K HN 0.507 nan 8.250 nan 0.000 0.454 1088 L N 2.540 123.799 121.223 0.060 0.000 2.325 1088 L HA 0.219 4.559 4.340 -0.000 0.000 0.279 1088 L C 1.549 178.459 176.870 0.067 0.000 1.054 1088 L CA -0.241 54.622 54.840 0.038 0.000 0.804 1088 L CB 1.566 43.611 42.059 -0.023 0.000 1.200 1088 L HN 0.664 nan 8.230 nan 0.000 0.436 1089 Q N 1.656 121.480 119.800 0.039 0.000 2.089 1089 Q HA 0.074 4.414 4.340 -0.000 0.000 0.195 1089 Q C 0.016 176.014 176.000 -0.004 0.000 0.963 1089 Q CA 1.102 56.925 55.803 0.034 0.000 0.834 1089 Q CB 0.483 29.235 28.738 0.023 0.000 0.906 1089 Q HN 0.488 nan 8.270 nan 0.000 0.452 1090 R N 0.061 120.534 120.500 -0.044 0.000 2.480 1090 R HA 0.201 4.541 4.340 -0.000 0.000 0.306 1090 R C 0.320 176.517 176.300 -0.172 0.000 0.958 1090 R CA -0.313 55.725 56.100 -0.102 0.000 0.861 1090 R CB 1.256 31.509 30.300 -0.080 0.000 1.171 1090 R HN 0.135 nan 8.270 nan 0.000 0.445 1091 I N 2.453 122.834 120.570 -0.315 0.000 2.335 1091 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 1091 I C 1.204 177.149 176.117 -0.287 0.000 1.129 1091 I CA 1.786 62.846 61.300 -0.401 0.000 1.402 1091 I CB 0.112 37.595 38.000 -0.861 0.000 1.069 1091 I HN 0.649 nan 8.210 nan 0.000 0.424 1092 E N 0.447 120.502 120.200 -0.241 0.000 2.267 1092 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 1092 E C 1.459 177.993 176.600 -0.111 0.000 0.998 1092 E CA 1.269 57.574 56.400 -0.159 0.000 0.830 1092 E CB -0.279 29.347 29.700 -0.124 0.000 0.751 1092 E HN 0.527 nan 8.360 nan 0.000 0.491 1093 D N -0.437 119.900 120.400 -0.106 0.000 2.340 1093 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 1093 D C 1.585 177.844 176.300 -0.069 0.000 1.039 1093 D CA 0.070 54.029 54.000 -0.069 0.000 0.866 1093 D CB 0.166 40.936 40.800 -0.051 0.000 0.913 1093 D HN 0.132 nan 8.370 nan 0.000 0.523 1094 L N 1.535 122.693 121.223 -0.108 0.000 2.023 1094 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 1094 L C -0.998 175.867 176.870 -0.009 0.000 1.073 1094 L CA 1.808 56.568 54.840 -0.134 0.000 0.745 1094 L CB -1.292 40.611 42.059 -0.260 0.000 0.900 1094 L HN -0.122 nan 8.230 nan 0.000 0.435 1095 P HA -0.113 nan 4.420 nan 0.000 0.218 1095 P C 1.488 178.791 177.300 0.005 0.000 1.148 1095 P CA 1.821 64.962 63.100 0.068 0.000 0.822 1095 P CB -0.278 31.425 31.700 0.005 0.000 0.784 1096 T N -0.940 113.605 114.554 -0.015 0.000 2.833 1096 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 1096 T C 1.736 176.430 174.700 -0.010 0.000 1.054 1096 T CA 1.150 63.238 62.100 -0.019 0.000 1.135 1096 T CB -0.748 68.108 68.868 -0.020 0.000 0.869 1096 T HN 0.116 nan 8.240 nan 0.000 0.466 1097 M N 0.525 120.125 119.600 0.001 0.000 2.144 1097 M HA -0.126 4.354 4.480 -0.000 0.000 0.260 1097 M C 2.223 178.512 176.300 -0.019 0.000 1.067 1097 M CA 1.382 56.702 55.300 0.033 0.000 1.095 1097 M CB -0.496 32.143 32.600 0.065 0.000 1.365 1097 M HN 0.153 nan 8.290 nan 0.000 0.406 1098 V N -0.607 119.221 119.914 -0.143 0.000 2.426 1098 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 1098 V C 2.525 178.560 176.094 -0.099 0.000 1.036 1098 V CA 2.034 64.209 62.300 -0.209 0.000 1.044 1098 V CB -0.974 30.635 31.823 -0.356 0.000 0.688 1098 V HN 0.583 nan 8.190 nan 0.000 0.462 1099 T N -0.875 113.631 114.554 -0.080 0.000 2.915 1099 T HA -0.050 4.300 4.350 -0.000 0.000 0.269 1099 T C 0.884 175.563 174.700 -0.035 0.000 1.071 1099 T CA 0.551 62.614 62.100 -0.061 0.000 1.132 1099 T CB -0.321 68.515 68.868 -0.054 0.000 0.878 1099 T HN 0.178 nan 8.240 nan 0.000 0.479 1100 L N 2.767 123.979 121.223 -0.018 0.000 2.312 1100 L HA 0.573 4.913 4.340 -0.000 0.000 0.287 1100 L C 0.848 177.722 176.870 0.008 0.000 1.091 1100 L CA 0.804 55.641 54.840 -0.004 0.000 0.846 1100 L CB -0.757 41.304 42.059 0.003 0.000 1.219 1100 L HN 0.682 nan 8.230 nan 0.000 0.439 1101 G N 4.622 113.421 108.800 -0.002 0.000 2.697 1101 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.240 1101 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.240 1101 G C 0.454 175.359 174.900 0.010 0.000 1.346 1101 G CA 0.153 45.252 45.100 -0.000 0.000 0.887 1101 G HN 0.674 nan 8.290 nan 0.000 0.569 1102 N N 0.439 119.144 118.700 0.009 0.000 2.205 1102 N HA 0.091 4.831 4.740 -0.000 0.000 0.201 1102 N C 2.312 177.862 175.510 0.067 0.000 1.128 1102 N CA 1.103 54.167 53.050 0.023 0.000 0.867 1102 N CB 0.561 39.045 38.487 -0.006 0.000 0.996 1102 N HN 0.810 nan 8.380 nan 0.000 0.503 1103 S N 0.133 115.877 115.700 0.073 0.000 2.399 1103 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 1103 S C 1.824 176.509 174.600 0.142 0.000 1.022 1103 S CA 0.444 58.703 58.200 0.098 0.000 0.983 1103 S CB -0.609 62.637 63.200 0.077 0.000 0.803 1103 S HN 0.282 nan 8.310 nan 0.000 0.480 1104 F N 2.044 122.012 119.950 0.031 0.000 2.075 1104 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 1104 F C 2.051 177.850 175.800 -0.002 0.000 1.113 1104 F CA 1.421 59.436 58.000 0.024 0.000 1.218 1104 F CB -0.264 38.775 39.000 0.066 0.000 0.984 1104 F HN 0.138 nan 8.300 nan 0.000 0.472 1105 L N -0.790 120.550 121.223 0.195 0.000 2.217 1105 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 1105 L C 2.595 179.472 176.870 0.013 0.000 1.107 1105 L CA 1.157 56.032 54.840 0.058 0.000 0.783 1105 L CB -0.926 41.124 42.059 -0.014 0.000 0.919 1105 L HN 0.308 nan 8.230 nan 0.000 0.442 1106 H N 0.670 119.717 119.070 -0.039 0.000 2.357 1106 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 1106 H C 2.225 177.519 175.328 -0.057 0.000 1.082 1106 H CA 1.898 57.925 56.048 -0.035 0.000 1.342 1106 H CB 0.446 30.199 29.762 -0.015 0.000 1.389 1106 H HN 0.107 nan 8.280 nan 0.000 0.511 1107 K N 0.818 121.179 120.400 -0.065 0.000 2.057 1107 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 1107 K C 2.411 178.873 176.600 -0.230 0.000 1.049 1107 K CA 1.185 57.385 56.287 -0.146 0.000 0.931 1107 K CB -0.642 31.726 32.500 -0.219 0.000 0.714 1107 K HN 0.231 nan 8.250 nan 0.000 0.440 1108 L N 0.145 121.136 121.223 -0.387 0.000 2.046 1108 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 1108 L C 1.670 178.511 176.870 -0.048 0.000 1.077 1108 L CA 1.667 56.301 54.840 -0.342 0.000 0.747 1108 L CB -0.337 41.562 42.059 -0.267 0.000 0.896 1108 L HN 0.317 nan 8.230 nan 0.000 0.432 1109 c N -0.606 117.952 118.600 -0.071 0.000 2.626 1109 c HA 0.360 4.929 4.570 -0.000 0.000 0.266 1109 c C 1.205 175.242 174.090 -0.089 0.000 1.317 1109 c CA -0.062 56.239 56.329 -0.046 0.000 1.716 1109 c CB -1.894 40.588 42.510 -0.047 0.000 1.819 1109 c HN 0.703 nan 8.230 nan 0.000 0.578 1110 S N 0.000 115.621 115.700 -0.132 0.000 2.498 1110 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1110 S CA 0.000 58.101 58.200 -0.164 0.000 1.107 1110 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 1110 S HN 0.000 nan 8.310 nan 0.000 0.517