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 3hna_1_A DATA FIRST_RESID 949 DATA SEQUENCE GSNSQVWSAL QMSKALXXXX XXXPSPVERI VSRDIARGYE RIPIPCVNAV DATA SEQUENCE DSEPCPSNYK YVSQNCVTSP MNIDRNITHL QYCVCIDDCS SSNCMCGQLS DATA SEQUENCE MRCWYDKDGR LLPEFNMAEP PLIFECNHAC SCWRNCRNRV VQNGLRARLQ DATA SEQUENCE LYRTRDMGWG VRSLQDIPPG TFVCEYVGEL ISDSEADVRE EDSYLFDLDN DATA SEQUENCE KDGEVYCIDA RFYGNVSRFI NHHCEPNLVP VRVFMAHQDL RFPRIAFFST DATA SEQUENCE RLIEAGEQLG FDYGERFWDI KGKLFSCRCG SPKCRHS 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 949 G HA2 0.000 nan 3.960 nan 0.000 0.244 949 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 949 G C 0.000 174.895 174.900 -0.008 0.000 0.946 949 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 950 S N -0.389 115.302 115.700 -0.014 0.000 2.419 950 S HA -0.116 4.349 4.470 -0.008 0.000 0.235 950 S C 1.377 175.965 174.600 -0.020 0.000 1.019 950 S CA 1.934 60.121 58.200 -0.021 0.000 0.982 950 S CB -0.131 63.055 63.200 -0.023 0.000 0.789 950 S HN 0.441 nan 8.310 nan 0.000 0.490 951 N N 0.528 119.224 118.700 -0.007 0.000 2.273 951 N HA 0.255 4.991 4.740 -0.008 0.000 0.192 951 N C 1.410 176.956 175.510 0.060 0.000 1.132 951 N CA 0.701 53.762 53.050 0.017 0.000 0.887 951 N CB -0.083 38.411 38.487 0.011 0.000 1.048 951 N HN 0.382 nan 8.380 nan 0.000 0.490 952 S N 1.357 117.081 115.700 0.040 0.000 2.359 952 S HA -0.123 4.343 4.470 -0.008 0.000 0.224 952 S C 1.724 176.399 174.600 0.126 0.000 1.035 952 S CA 1.149 59.393 58.200 0.073 0.000 1.018 952 S CB -0.080 63.142 63.200 0.038 0.000 0.876 952 S HN 0.306 nan 8.310 nan 0.000 0.448 953 Q N 0.430 120.275 119.800 0.074 0.000 2.331 953 Q HA 0.130 4.465 4.340 -0.008 0.000 0.203 953 Q C 2.418 178.443 176.000 0.041 0.000 0.944 953 Q CA 0.507 56.348 55.803 0.063 0.000 0.892 953 Q CB -0.491 28.271 28.738 0.040 0.000 0.983 953 Q HN 0.459 nan 8.270 nan 0.000 0.482 954 V N 0.439 120.367 119.914 0.024 0.000 2.307 954 V HA -0.221 3.895 4.120 -0.008 0.000 0.245 954 V C 1.983 178.107 176.094 0.050 0.000 1.045 954 V CA 1.679 63.964 62.300 -0.025 0.000 1.024 954 V CB -0.785 31.008 31.823 -0.051 0.000 0.651 954 V HN 0.514 nan 8.190 nan 0.000 0.449 955 W N 0.867 122.137 121.300 -0.050 0.000 2.335 955 W HA -0.273 4.381 4.660 -0.011 0.000 0.311 955 W C 2.802 179.309 176.519 -0.021 0.000 1.213 955 W CA 2.314 59.641 57.345 -0.030 0.000 1.274 955 W CB -0.410 29.037 29.460 -0.021 0.000 1.148 955 W HN 0.382 nan 8.180 nan 0.000 0.498 956 S N 0.726 116.480 115.700 0.089 0.000 2.370 956 S HA -0.192 4.274 4.470 -0.008 0.000 0.226 956 S C 2.105 176.659 174.600 -0.077 0.000 1.033 956 S CA 2.167 60.363 58.200 -0.006 0.000 1.011 956 S CB -0.658 62.591 63.200 0.082 0.000 0.852 956 S HN 0.308 nan 8.310 nan 0.000 0.457 957 A N 1.367 124.161 122.820 -0.043 0.000 1.902 957 A HA 0.054 4.369 4.320 -0.008 0.000 0.217 957 A C 2.226 179.737 177.584 -0.122 0.000 1.181 957 A CA 1.480 53.516 52.037 -0.001 0.000 0.623 957 A CB -0.849 18.139 19.000 -0.021 0.000 0.818 957 A HN 0.578 nan 8.150 nan 0.000 0.443 958 L N -0.726 120.354 121.223 -0.238 0.000 2.079 958 L HA -0.237 4.099 4.340 -0.008 0.000 0.210 958 L C 2.824 179.464 176.870 -0.384 0.000 1.081 958 L CA 1.192 55.847 54.840 -0.307 0.000 0.752 958 L CB -0.464 41.422 42.059 -0.289 0.000 0.896 958 L HN 0.359 nan 8.230 nan 0.000 0.433 959 Q N -0.747 118.757 119.800 -0.492 0.000 2.123 959 Q HA -0.080 4.255 4.340 -0.008 0.000 0.199 959 Q C 2.220 178.057 176.000 -0.272 0.000 0.966 959 Q CA 1.359 56.894 55.803 -0.446 0.000 0.845 959 Q CB -0.259 28.171 28.738 -0.513 0.000 0.907 959 Q HN 0.545 nan 8.270 nan 0.000 0.439 960 M N -0.094 119.383 119.600 -0.205 0.000 2.117 960 M HA -0.136 4.339 4.480 -0.008 0.000 0.262 960 M C 2.350 178.415 176.300 -0.391 0.000 1.065 960 M CA 1.454 56.662 55.300 -0.152 0.000 1.114 960 M CB -0.332 32.310 32.600 0.070 0.000 1.361 960 M HN 0.107 nan 8.290 nan 0.000 0.408 961 S N 0.745 116.067 115.700 -0.631 0.000 2.368 961 S HA -0.178 4.287 4.470 -0.008 0.000 0.225 961 S C 2.247 176.623 174.600 -0.373 0.000 1.030 961 S CA 2.101 59.820 58.200 -0.802 0.000 0.999 961 S CB -0.189 62.609 63.200 -0.669 0.000 0.844 961 S HN 0.468 nan 8.310 nan 0.000 0.459 962 K N 0.870 121.112 120.400 -0.264 0.000 2.057 962 K HA 0.267 4.582 4.320 -0.008 0.000 0.207 962 K C 2.350 178.859 176.600 -0.152 0.000 1.049 962 K CA 1.636 57.816 56.287 -0.178 0.000 0.931 962 K CB -1.574 30.818 32.500 -0.179 0.000 0.714 962 K HN 0.663 nan 8.250 nan 0.000 0.440 963 A N 0.369 123.093 122.820 -0.160 0.000 1.969 963 A HA 0.418 4.734 4.320 -0.008 0.000 0.218 963 A C 1.959 179.485 177.584 -0.097 0.000 1.169 963 A CA 1.389 53.361 52.037 -0.109 0.000 0.635 963 A CB -0.993 nan 19.000 nan 0.000 0.810 963 A HN 1.015 nan 8.150 nan 0.000 0.445 973 S N 1.290 116.986 115.700 -0.007 0.000 2.652 973 S HA 0.761 5.227 4.470 -0.008 0.000 0.270 973 S C -1.781 172.816 174.600 -0.006 0.000 1.243 973 S CA -0.778 57.417 58.200 -0.008 0.000 0.999 973 S CB 0.764 63.958 63.200 -0.010 0.000 0.973 973 S HN 0.097 nan 8.310 nan 0.000 0.544 974 P HA 0.235 nan 4.420 nan 0.000 0.272 974 P C -0.521 176.780 177.300 0.001 0.000 1.230 974 P CA -0.587 62.513 63.100 -0.001 0.000 0.788 974 P CB 0.236 31.936 31.700 0.000 0.000 0.949 975 V N 1.640 121.557 119.914 0.004 0.000 2.673 975 V HA -0.060 4.056 4.120 -0.008 0.000 0.303 975 V C 1.199 177.299 176.094 0.010 0.000 1.046 975 V CA 0.089 62.392 62.300 0.005 0.000 1.126 975 V CB -0.378 31.448 31.823 0.005 0.000 0.934 975 V HN 0.647 nan 8.190 nan 0.000 0.487 976 E N 4.878 125.084 120.200 0.011 0.000 2.465 976 E HA 0.068 4.413 4.350 -0.008 0.000 0.260 976 E C -0.134 176.482 176.600 0.027 0.000 0.980 976 E CA -0.151 56.261 56.400 0.020 0.000 0.927 976 E CB 0.426 30.136 29.700 0.016 0.000 0.934 976 E HN 0.514 nan 8.360 nan 0.000 0.459 977 R N 4.234 124.759 120.500 0.041 0.000 2.460 977 R HA 0.390 4.726 4.340 -0.008 0.000 0.303 977 R C -0.357 175.978 176.300 0.059 0.000 0.968 977 R CA -0.779 55.348 56.100 0.045 0.000 0.889 977 R CB 1.227 31.557 30.300 0.050 0.000 1.123 977 R HN 0.542 nan 8.270 nan 0.000 0.455 978 I N 3.619 124.217 120.570 0.045 0.000 2.379 978 I HA -0.016 4.149 4.170 -0.008 0.000 0.290 978 I C 1.429 177.574 176.117 0.047 0.000 1.063 978 I CA -0.102 61.225 61.300 0.046 0.000 1.351 978 I CB 1.154 39.170 38.000 0.028 0.000 1.410 978 I HN 0.556 nan 8.210 nan 0.000 0.505 979 V N 1.702 121.653 119.914 0.061 0.000 3.644 979 V HA 0.261 4.377 4.120 -0.008 0.000 0.267 979 V C 0.561 176.660 176.094 0.008 0.000 1.277 979 V CA 0.099 62.427 62.300 0.047 0.000 1.096 979 V CB 0.319 32.194 31.823 0.088 0.000 0.828 979 V HN 0.664 nan 8.190 nan 0.000 0.446 980 S N -0.337 115.364 115.700 0.001 0.000 2.543 980 S HA 0.499 4.964 4.470 -0.008 0.000 0.273 980 S C 0.331 174.924 174.600 -0.012 0.000 1.152 980 S CA -0.679 57.509 58.200 -0.019 0.000 0.910 980 S CB 1.959 65.131 63.200 -0.046 0.000 1.105 980 S HN 0.344 nan 8.310 nan 0.000 0.465 981 R N 1.506 121.997 120.500 -0.016 0.000 2.189 981 R HA 0.165 4.500 4.340 -0.008 0.000 0.218 981 R C -0.473 175.812 176.300 -0.024 0.000 1.074 981 R CA 0.684 56.775 56.100 -0.014 0.000 0.991 981 R CB 0.055 30.346 30.300 -0.014 0.000 0.883 981 R HN 0.579 nan 8.270 nan 0.000 0.457 982 D N -0.486 119.889 120.400 -0.041 0.000 2.369 982 D HA 0.019 4.655 4.640 -0.008 0.000 0.212 982 D C 0.561 176.797 176.300 -0.107 0.000 1.326 982 D CA -0.361 53.600 54.000 -0.065 0.000 0.933 982 D CB 0.751 41.516 40.800 -0.058 0.000 1.516 982 D HN 0.060 nan 8.370 nan 0.000 0.557 983 I N 0.754 121.247 120.570 -0.129 0.000 2.614 983 I HA 0.070 4.235 4.170 -0.008 0.000 0.258 983 I C 1.426 177.283 176.117 -0.433 0.000 1.189 983 I CA 1.075 62.277 61.300 -0.163 0.000 1.462 983 I CB 0.067 38.052 38.000 -0.025 0.000 1.092 983 I HN 0.248 nan 8.210 nan 0.000 0.442 984 A N 1.191 123.664 122.820 -0.580 0.000 2.251 984 A HA 0.193 4.508 4.320 -0.008 0.000 0.209 984 A C 1.425 178.881 177.584 -0.213 0.000 1.187 984 A CA -0.141 51.388 52.037 -0.846 0.000 0.823 984 A CB -0.419 18.208 19.000 -0.622 0.000 0.846 984 A HN 0.549 nan 8.150 nan 0.000 0.486 985 R N -1.977 118.458 120.500 -0.108 0.000 3.516 985 R HA -0.237 4.098 4.340 -0.008 0.000 0.271 985 R C 1.016 177.357 176.300 0.068 0.000 1.098 985 R CA 0.489 56.603 56.100 0.023 0.000 0.732 985 R CB -2.530 27.825 30.300 0.092 0.000 1.152 985 R HN 1.537 nan 8.270 nan 0.000 0.455 986 G N -1.767 107.039 108.800 0.009 0.000 2.176 986 G HA2 -0.389 3.566 3.960 -0.008 0.000 0.253 986 G HA3 -0.389 3.566 3.960 -0.008 0.000 0.253 986 G C 0.375 175.243 174.900 -0.054 0.000 0.979 986 G CA 0.407 45.483 45.100 -0.040 0.000 0.641 986 G HN 0.439 nan 8.290 nan 0.000 0.530 987 Y N 1.194 121.471 120.300 -0.039 0.000 2.544 987 Y HA 0.244 4.790 4.550 -0.007 0.000 0.286 987 Y C 1.714 177.637 175.900 0.038 0.000 1.141 987 Y CA 1.108 59.217 58.100 0.015 0.000 1.299 987 Y CB 0.366 38.866 38.460 0.067 0.000 1.030 987 Y HN 0.279 nan 8.280 nan 0.000 0.543 988 E N -0.357 119.931 120.200 0.146 0.000 2.239 988 E HA 0.239 4.584 4.350 -0.008 0.000 0.261 988 E C 0.752 177.386 176.600 0.058 0.000 1.016 988 E CA -0.506 55.963 56.400 0.114 0.000 0.882 988 E CB 0.780 30.546 29.700 0.109 0.000 1.190 988 E HN 0.215 nan 8.360 nan 0.000 0.415 989 R N 0.235 120.768 120.500 0.056 0.000 2.148 989 R HA -0.030 4.305 4.340 -0.008 0.000 0.227 989 R C 0.954 177.266 176.300 0.020 0.000 1.103 989 R CA 1.016 57.137 56.100 0.034 0.000 0.983 989 R CB -0.248 30.076 30.300 0.040 0.000 0.874 989 R HN 0.382 nan 8.270 nan 0.000 0.451 990 I N -2.197 118.386 120.570 0.023 0.000 3.042 990 I HA 0.509 4.675 4.170 -0.008 0.000 0.310 990 I C -2.979 173.141 176.117 0.006 0.000 1.117 990 I CA -3.732 57.575 61.300 0.011 0.000 1.003 990 I CB 1.150 39.157 38.000 0.011 0.000 1.228 990 I HN -0.241 nan 8.210 nan 0.000 0.443 991 P HA 0.376 nan 4.420 nan 0.000 0.272 991 P C -0.579 176.717 177.300 -0.008 0.000 1.223 991 P CA 0.022 63.113 63.100 -0.015 0.000 0.784 991 P CB 1.052 32.743 31.700 -0.016 0.000 0.923 992 I N 3.258 123.816 120.570 -0.020 0.000 2.460 992 I HA 0.238 4.403 4.170 -0.008 0.000 0.277 992 I C -2.097 174.017 176.117 -0.005 0.000 1.057 992 I CA -2.597 58.705 61.300 0.003 0.000 1.179 992 I CB 1.502 39.518 38.000 0.027 0.000 1.329 992 I HN 0.118 nan 8.210 nan 0.000 0.478 993 P HA 0.041 nan 4.420 nan 0.000 0.272 993 P C -0.679 176.637 177.300 0.027 0.000 1.240 993 P CA -0.391 62.715 63.100 0.009 0.000 0.791 993 P CB 1.297 33.007 31.700 0.017 0.000 0.978 994 C N 2.378 121.693 119.300 0.025 0.000 2.441 994 C HA 0.700 5.155 4.460 -0.008 0.000 0.318 994 C C -0.254 174.806 174.990 0.116 0.000 1.222 994 C CA -0.250 58.800 59.018 0.054 0.000 1.474 994 C CB -0.009 27.700 27.740 -0.051 0.000 2.125 994 C HN 0.504 nan 8.230 nan 0.000 0.479 995 V N 3.999 124.038 119.914 0.208 0.000 3.040 995 V HA 0.762 4.877 4.120 -0.008 0.000 0.312 995 V C -1.040 175.212 176.094 0.263 0.000 1.115 995 V CA -0.490 61.925 62.300 0.192 0.000 0.998 995 V CB 2.128 34.026 31.823 0.124 0.000 1.042 995 V HN 0.866 nan 8.190 nan 0.000 0.433 996 N N 1.562 120.360 118.700 0.165 0.000 2.533 996 N HA 0.665 5.401 4.740 -0.008 0.000 0.289 996 N C -0.282 175.250 175.510 0.037 0.000 1.103 996 N CA 0.295 53.396 53.050 0.085 0.000 0.877 996 N CB 2.052 40.612 38.487 0.120 0.000 1.419 996 N HN 1.175 nan 8.380 nan 0.000 0.517 997 A N 2.459 125.288 122.820 0.015 0.000 2.574 997 A HA 0.381 4.697 4.320 -0.008 0.000 0.283 997 A C 0.550 178.123 177.584 -0.018 0.000 1.270 997 A CA -0.050 51.991 52.037 0.007 0.000 0.945 997 A CB 0.197 19.207 19.000 0.015 0.000 1.127 997 A HN 0.398 nan 8.150 nan 0.000 0.522 998 V N -0.267 119.616 119.914 -0.052 0.000 3.029 998 V HA 0.186 4.301 4.120 -0.008 0.000 0.230 998 V C 0.539 176.594 176.094 -0.064 0.000 1.254 998 V CA 1.177 63.432 62.300 -0.073 0.000 1.276 998 V CB 0.456 32.200 31.823 -0.132 0.000 1.080 998 V HN 0.737 nan 8.190 nan 0.000 0.495 999 D N -2.404 117.953 120.400 -0.071 0.000 3.009 999 D HA 0.220 4.855 4.640 -0.008 0.000 0.318 999 D C 0.307 176.605 176.300 -0.004 0.000 1.273 999 D CA 0.118 54.094 54.000 -0.040 0.000 1.001 999 D CB 0.883 41.650 40.800 -0.055 0.000 1.411 999 D HN -0.182 nan 8.370 nan 0.000 0.577 1000 S N -1.231 114.479 115.700 0.017 0.000 2.575 1000 S HA 0.097 4.563 4.470 -0.008 0.000 0.215 1000 S C 0.010 174.660 174.600 0.082 0.000 0.966 1000 S CA -0.240 57.986 58.200 0.043 0.000 0.911 1000 S CB -0.243 62.978 63.200 0.034 0.000 0.780 1000 S HN 0.268 nan 8.310 nan 0.000 0.514 1001 E N 3.568 123.835 120.200 0.111 0.000 2.465 1001 E HA 0.116 4.461 4.350 -0.008 0.000 0.260 1001 E C -2.134 174.638 176.600 0.286 0.000 0.980 1001 E CA -1.720 54.810 56.400 0.217 0.000 0.927 1001 E CB 0.015 29.902 29.700 0.313 0.000 0.934 1001 E HN 0.239 nan 8.360 nan 0.000 0.459 1002 P HA 0.035 nan 4.420 nan 0.000 0.277 1002 P C 0.149 177.480 177.300 0.052 0.000 1.271 1002 P CA -0.622 62.555 63.100 0.127 0.000 0.795 1002 P CB 0.703 32.438 31.700 0.059 0.000 1.101 1003 C N 1.923 121.166 119.300 -0.095 0.000 2.596 1003 C HA 0.121 4.576 4.460 -0.008 0.000 0.414 1003 C C -1.946 172.798 174.990 -0.411 0.000 1.396 1003 C CA -0.800 57.981 59.018 -0.395 0.000 1.698 1003 C CB -1.575 26.023 27.740 -0.237 0.000 2.572 1003 C HN 0.401 nan 8.230 nan 0.000 0.604 1004 P HA 0.103 nan 4.420 nan 0.000 0.264 1004 P C -0.041 177.256 177.300 -0.005 0.000 1.193 1004 P CA 0.603 63.495 63.100 -0.348 0.000 0.763 1004 P CB 0.596 32.004 31.700 -0.487 0.000 0.810 1005 S N 0.161 115.895 115.700 0.057 0.000 2.993 1005 S HA 0.032 4.497 4.470 -0.008 0.000 0.257 1005 S C 0.448 175.057 174.600 0.016 0.000 0.997 1005 S CA -0.557 57.648 58.200 0.007 0.000 1.191 1005 S CB -0.757 62.414 63.200 -0.048 0.000 1.143 1005 S HN 0.407 nan 8.310 nan 0.000 0.655 1006 N N 2.197 120.981 118.700 0.139 0.000 2.843 1006 N HA 0.213 4.949 4.740 -0.008 0.000 0.284 1006 N C -0.284 175.296 175.510 0.117 0.000 1.274 1006 N CA -0.366 52.737 53.050 0.089 0.000 1.045 1006 N CB -1.029 37.499 38.487 0.068 0.000 1.370 1006 N HN 0.816 nan 8.380 nan 0.000 0.525 1007 Y N -3.216 117.016 120.300 -0.113 0.000 2.732 1007 Y HA 0.527 5.073 4.550 -0.007 0.000 0.342 1007 Y C -1.423 174.407 175.900 -0.116 0.000 1.203 1007 Y CA -1.647 56.339 58.100 -0.189 0.000 1.092 1007 Y CB 0.634 38.920 38.460 -0.290 0.000 1.345 1007 Y HN -0.129 nan 8.280 nan 0.000 0.458 1008 K N 1.871 122.096 120.400 -0.292 0.000 2.240 1008 K HA 0.337 4.652 4.320 -0.008 0.000 0.271 1008 K C -1.834 174.696 176.600 -0.117 0.000 1.018 1008 K CA -0.636 55.495 56.287 -0.261 0.000 0.874 1008 K CB 0.419 32.868 32.500 -0.085 0.000 1.098 1008 K HN 0.716 nan 8.250 nan 0.000 0.458 1009 Y N 5.176 125.293 120.300 -0.304 0.000 2.496 1009 Y HA 0.277 4.822 4.550 -0.009 0.000 0.334 1009 Y C -0.302 175.551 175.900 -0.080 0.000 1.080 1009 Y CA 0.078 58.161 58.100 -0.028 0.000 1.355 1009 Y CB 0.476 38.916 38.460 -0.033 0.000 1.193 1009 Y HN 0.367 nan 8.280 nan 0.000 0.523 1010 V N 2.583 122.371 119.914 -0.210 0.000 2.735 1010 V HA 0.428 4.544 4.120 -0.008 0.000 0.310 1010 V C 0.248 176.215 176.094 -0.211 0.000 1.061 1010 V CA -0.106 62.105 62.300 -0.147 0.000 0.913 1010 V CB 1.542 33.311 31.823 -0.090 0.000 1.005 1010 V HN 0.808 nan 8.190 nan 0.000 0.428 1011 S N 2.072 117.762 115.700 -0.016 0.000 2.528 1011 S HA 0.256 4.721 4.470 -0.008 0.000 0.219 1011 S C 0.481 175.092 174.600 0.019 0.000 0.985 1011 S CA -0.004 58.251 58.200 0.091 0.000 0.914 1011 S CB -0.312 63.037 63.200 0.248 0.000 0.776 1011 S HN 0.892 nan 8.310 nan 0.000 0.526 1012 Q N 0.711 120.497 119.800 -0.023 0.000 2.456 1012 Q HA 0.437 4.772 4.340 -0.008 0.000 0.283 1012 Q C -1.272 174.691 176.000 -0.062 0.000 1.084 1012 Q CA -1.104 54.682 55.803 -0.029 0.000 0.801 1012 Q CB 1.019 29.753 28.738 -0.007 0.000 1.434 1012 Q HN 0.114 nan 8.270 nan 0.000 0.419 1013 N N 0.581 119.247 118.700 -0.057 0.000 2.395 1013 N HA 0.098 4.833 4.740 -0.008 0.000 0.246 1013 N C -0.319 175.134 175.510 -0.095 0.000 1.246 1013 N CA 0.264 53.276 53.050 -0.064 0.000 0.879 1013 N CB 0.353 38.817 38.487 -0.039 0.000 1.098 1013 N HN 0.646 nan 8.380 nan 0.000 0.444 1014 C N -1.038 118.187 119.300 -0.125 0.000 3.108 1014 C HA 0.899 5.354 4.460 -0.008 0.000 0.321 1014 C C 0.040 174.924 174.990 -0.175 0.000 1.357 1014 C CA -0.964 57.940 59.018 -0.191 0.000 1.562 1014 C CB 0.830 28.374 27.740 -0.326 0.000 2.003 1014 C HN 0.526 nan 8.230 nan 0.000 0.460 1015 V N -1.976 117.821 119.914 -0.194 0.000 3.040 1015 V HA 0.813 4.928 4.120 -0.008 0.000 0.312 1015 V C -0.041 175.951 176.094 -0.169 0.000 1.115 1015 V CA 0.065 62.277 62.300 -0.147 0.000 0.998 1015 V CB 1.124 32.871 31.823 -0.127 0.000 1.042 1015 V HN 1.101 nan 8.190 nan 0.000 0.433 1016 T N 0.846 115.338 114.554 -0.103 0.000 3.610 1016 T HA 0.254 4.599 4.350 -0.008 0.000 0.209 1016 T C 0.794 175.462 174.700 -0.054 0.000 0.889 1016 T CA 0.728 62.775 62.100 -0.087 0.000 1.469 1016 T CB 0.174 69.013 68.868 -0.048 0.000 1.557 1016 T HN 0.861 nan 8.240 nan 0.000 0.431 1017 S N 3.451 119.140 115.700 -0.019 0.000 2.568 1017 S HA 0.265 4.730 4.470 -0.008 0.000 0.282 1017 S C -2.379 172.216 174.600 -0.008 0.000 1.338 1017 S CA -0.846 57.352 58.200 -0.004 0.000 1.045 1017 S CB 0.483 63.698 63.200 0.025 0.000 0.873 1017 S HN 0.420 nan 8.310 nan 0.000 0.516 1018 P HA 0.144 nan 4.420 nan 0.000 0.271 1018 P C 0.097 177.385 177.300 -0.020 0.000 1.216 1018 P CA -0.182 62.897 63.100 -0.036 0.000 0.776 1018 P CB 0.497 32.179 31.700 -0.031 0.000 0.881 1019 M N 0.542 120.085 119.600 -0.095 0.000 2.514 1019 M HA 0.031 4.507 4.480 -0.008 0.000 0.258 1019 M C 0.140 176.348 176.300 -0.155 0.000 1.159 1019 M CA 0.402 55.623 55.300 -0.132 0.000 1.116 1019 M CB -1.032 31.340 32.600 -0.380 0.000 1.333 1019 M HN 0.380 nan 8.290 nan 0.000 0.487 1020 N N 1.828 120.432 118.700 -0.160 0.000 2.738 1020 N HA -0.161 4.574 4.740 -0.008 0.000 0.249 1020 N C -0.465 174.954 175.510 -0.153 0.000 1.047 1020 N CA 0.463 53.445 53.050 -0.112 0.000 0.707 1020 N CB -2.050 36.426 38.487 -0.019 0.000 0.937 1020 N HN 0.433 nan 8.380 nan 0.000 0.545 1021 I N 0.445 120.804 120.570 -0.353 0.000 2.710 1021 I HA -0.080 4.085 4.170 -0.008 0.000 0.286 1021 I C 1.119 177.117 176.117 -0.197 0.000 1.181 1021 I CA 0.118 61.167 61.300 -0.418 0.000 1.430 1021 I CB 0.294 37.852 38.000 -0.737 0.000 1.367 1021 I HN 0.033 nan 8.210 nan 0.000 0.577 1022 D N 6.920 127.271 120.400 -0.080 0.000 2.342 1022 D HA 0.046 4.682 4.640 -0.008 0.000 0.260 1022 D C 0.422 176.729 176.300 0.011 0.000 1.278 1022 D CA 0.251 54.261 54.000 0.017 0.000 0.910 1022 D CB 0.430 41.311 40.800 0.136 0.000 1.079 1022 D HN 0.382 nan 8.370 nan 0.000 0.496 1023 R N 2.851 123.343 120.500 -0.014 0.000 2.613 1023 R HA 0.111 4.446 4.340 -0.008 0.000 0.361 1023 R C 0.260 176.562 176.300 0.002 0.000 1.072 1023 R CA -0.615 55.499 56.100 0.024 0.000 1.089 1023 R CB 0.120 30.418 30.300 -0.004 0.000 1.343 1023 R HN 0.271 nan 8.270 nan 0.000 0.571 1024 N N 2.229 120.882 118.700 -0.078 0.000 2.427 1024 N HA -0.053 4.682 4.740 -0.008 0.000 0.269 1024 N C 1.011 176.456 175.510 -0.108 0.000 1.235 1024 N CA 0.227 53.153 53.050 -0.207 0.000 0.934 1024 N CB 0.640 38.746 38.487 -0.634 0.000 1.121 1024 N HN 0.263 nan 8.380 nan 0.000 0.480 1025 I N 3.160 123.709 120.570 -0.033 0.000 2.335 1025 I HA -0.294 3.872 4.170 -0.008 0.000 0.251 1025 I C 1.831 177.959 176.117 0.018 0.000 1.129 1025 I CA 1.476 62.787 61.300 0.020 0.000 1.402 1025 I CB -0.034 37.990 38.000 0.039 0.000 1.069 1025 I HN 0.698 nan 8.210 nan 0.000 0.424 1026 T N -3.570 110.980 114.554 -0.008 0.000 3.072 1026 T HA -0.153 4.192 4.350 -0.008 0.000 0.266 1026 T C 1.475 176.295 174.700 0.201 0.000 1.127 1026 T CA 1.113 63.257 62.100 0.073 0.000 1.107 1026 T CB -0.782 68.118 68.868 0.055 0.000 0.910 1026 T HN 0.563 nan 8.240 nan 0.000 0.513 1027 H N -0.230 118.877 119.070 0.061 0.000 2.551 1027 H HA 0.366 4.918 4.556 -0.007 0.000 0.266 1027 H C 0.431 175.799 175.328 0.066 0.000 0.964 1027 H CA -0.543 55.539 56.048 0.057 0.000 1.180 1027 H CB 0.197 29.991 29.762 0.054 0.000 1.408 1027 H HN 0.283 nan 8.280 nan 0.000 0.563 1028 L N 2.952 124.296 121.223 0.201 0.000 2.410 1028 L HA -0.003 4.333 4.340 -0.008 0.000 0.273 1028 L C 0.127 177.096 176.870 0.166 0.000 1.144 1028 L CA -0.329 54.607 54.840 0.160 0.000 0.863 1028 L CB 0.668 42.786 42.059 0.099 0.000 1.140 1028 L HN 0.224 nan 8.230 nan 0.000 0.463 1029 Q N 4.121 123.968 119.800 0.079 0.000 2.352 1029 Q HA 0.259 4.595 4.340 -0.008 0.000 0.260 1029 Q C -0.862 175.179 176.000 0.068 0.000 0.976 1029 Q CA 0.105 55.892 55.803 -0.026 0.000 0.881 1029 Q CB 1.237 29.902 28.738 -0.121 0.000 1.235 1029 Q HN 0.501 nan 8.270 nan 0.000 0.419 1030 Y N -1.893 118.392 120.300 -0.025 0.000 2.655 1030 Y HA 0.638 5.184 4.550 -0.007 0.000 0.336 1030 Y C -0.541 175.352 175.900 -0.010 0.000 1.154 1030 Y CA -1.703 56.388 58.100 -0.016 0.000 1.055 1030 Y CB 0.521 38.962 38.460 -0.030 0.000 1.295 1030 Y HN 0.720 nan 8.280 nan 0.000 0.465 1031 C N 0.465 119.889 119.300 0.206 0.000 2.401 1031 C HA 0.845 5.301 4.460 -0.008 0.000 0.356 1031 C C 0.830 175.958 174.990 0.230 0.000 1.192 1031 C CA -0.083 59.007 59.018 0.121 0.000 2.028 1031 C CB 0.971 28.762 27.740 0.084 0.000 2.344 1031 C HN 1.321 nan 8.230 nan 0.000 0.525 1032 V N -1.698 118.298 119.914 0.136 0.000 2.988 1032 V HA 0.287 4.402 4.120 -0.008 0.000 0.356 1032 V C 0.474 176.628 176.094 0.100 0.000 1.380 1032 V CA -0.325 62.062 62.300 0.145 0.000 1.184 1032 V CB -1.846 30.053 31.823 0.128 0.000 1.204 1032 V HN 0.989 nan 8.190 nan 0.000 0.530 1033 C N 1.936 121.292 119.300 0.093 0.000 2.634 1033 C HA 0.279 4.735 4.460 -0.008 0.000 0.417 1033 C C 2.046 177.084 174.990 0.080 0.000 1.334 1033 C CA 0.278 59.339 59.018 0.072 0.000 1.829 1033 C CB -0.225 27.556 27.740 0.068 0.000 2.665 1033 C HN 0.829 nan 8.230 nan 0.000 0.614 1034 I N -0.349 120.251 120.570 0.050 0.000 3.956 1034 I HA 0.217 4.382 4.170 -0.008 0.000 0.333 1034 I C 0.515 176.633 176.117 0.000 0.000 1.302 1034 I CA 0.095 61.416 61.300 0.035 0.000 1.122 1034 I CB -0.445 37.568 38.000 0.022 0.000 1.013 1034 I HN 0.662 nan 8.210 nan 0.000 0.405 1035 D N 0.128 120.533 120.400 0.009 0.000 2.577 1035 D HA 0.142 4.777 4.640 -0.008 0.000 0.248 1035 D C 0.175 176.479 176.300 0.007 0.000 1.181 1035 D CA -0.364 53.630 54.000 -0.010 0.000 1.083 1035 D CB -0.074 40.722 40.800 -0.006 0.000 1.198 1035 D HN -0.082 nan 8.370 nan 0.000 0.626 1036 D N -1.188 119.218 120.400 0.010 0.000 2.325 1036 D HA 0.129 4.764 4.640 -0.008 0.000 0.225 1036 D C 0.061 176.394 176.300 0.056 0.000 1.096 1036 D CA -0.143 53.877 54.000 0.033 0.000 0.844 1036 D CB -0.616 40.198 40.800 0.024 0.000 0.925 1036 D HN 0.393 nan 8.370 nan 0.000 0.513 1037 C N 0.857 120.188 119.300 0.051 0.000 4.454 1037 C HA -0.160 4.295 4.460 -0.008 0.000 0.298 1037 C C 2.011 177.025 174.990 0.040 0.000 1.384 1037 C CA 0.714 59.765 59.018 0.053 0.000 2.002 1037 C CB -2.996 24.793 27.740 0.081 0.000 1.249 1037 C HN 0.437 nan 8.230 nan 0.000 0.783 1038 S N -1.084 114.631 115.700 0.025 0.000 2.535 1038 S HA 0.261 4.727 4.470 -0.008 0.000 0.214 1038 S C 0.638 175.232 174.600 -0.010 0.000 0.980 1038 S CA 0.607 58.815 58.200 0.013 0.000 0.907 1038 S CB 0.198 63.407 63.200 0.016 0.000 0.790 1038 S HN 1.244 nan 8.310 nan 0.000 0.510 1039 S N 1.581 117.275 115.700 -0.011 0.000 2.713 1039 S HA 0.469 4.935 4.470 -0.008 0.000 0.283 1039 S C 1.091 175.669 174.600 -0.037 0.000 1.161 1039 S CA 0.021 58.208 58.200 -0.023 0.000 0.999 1039 S CB 1.361 64.552 63.200 -0.015 0.000 1.039 1039 S HN 0.399 nan 8.310 nan 0.000 0.548 1040 S N 0.700 116.374 115.700 -0.043 0.000 2.555 1040 S HA -0.025 4.440 4.470 -0.008 0.000 0.230 1040 S C 0.992 175.565 174.600 -0.045 0.000 0.978 1040 S CA 0.270 58.437 58.200 -0.054 0.000 0.934 1040 S CB -0.770 62.398 63.200 -0.052 0.000 0.766 1040 S HN 0.728 nan 8.310 nan 0.000 0.533 1041 N N 0.774 119.455 118.700 -0.032 0.000 2.515 1041 N HA 0.038 4.774 4.740 -0.008 0.000 0.185 1041 N C 0.192 175.688 175.510 -0.024 0.000 1.109 1041 N CA 0.272 53.306 53.050 -0.026 0.000 0.903 1041 N CB -0.128 38.350 38.487 -0.015 0.000 0.969 1041 N HN 0.449 nan 8.380 nan 0.000 0.450 1042 C N 2.097 121.384 119.300 -0.022 0.000 2.442 1042 C HA 0.177 4.632 4.460 -0.008 0.000 0.362 1042 C C 2.142 177.113 174.990 -0.031 0.000 1.242 1042 C CA -0.662 58.349 59.018 -0.011 0.000 1.741 1042 C CB -0.881 26.862 27.740 0.006 0.000 2.378 1042 C HN 0.322 nan 8.230 nan 0.000 0.549 1043 M N 5.392 124.968 119.600 -0.041 0.000 2.106 1043 M HA -0.106 4.369 4.480 -0.008 0.000 0.259 1043 M C 1.922 178.181 176.300 -0.069 0.000 1.068 1043 M CA 2.491 57.744 55.300 -0.077 0.000 1.100 1043 M CB -0.944 31.587 32.600 -0.114 0.000 1.351 1043 M HN 0.777 nan 8.290 nan 0.000 0.404 1044 C N 0.068 119.360 119.300 -0.013 0.000 2.440 1044 C HA 0.048 4.503 4.460 -0.008 0.000 0.278 1044 C C 2.765 177.783 174.990 0.046 0.000 1.295 1044 C CA 0.666 59.708 59.018 0.038 0.000 1.738 1044 C CB -2.197 25.606 27.740 0.106 0.000 1.987 1044 C HN 0.783 nan 8.230 nan 0.000 0.492 1045 G N -0.193 108.612 108.800 0.009 0.000 2.418 1045 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.217 1045 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.217 1045 G C 1.649 176.507 174.900 -0.069 0.000 1.158 1045 G CA 0.564 45.640 45.100 -0.041 0.000 0.771 1045 G HN 0.547 nan 8.290 nan 0.000 0.545 1046 Q N 0.032 119.788 119.800 -0.074 0.000 2.124 1046 Q HA 0.043 4.378 4.340 -0.008 0.000 0.202 1046 Q C 2.735 178.684 176.000 -0.086 0.000 0.977 1046 Q CA 0.685 56.437 55.803 -0.085 0.000 0.850 1046 Q CB -0.365 28.318 28.738 -0.091 0.000 0.901 1046 Q HN 0.488 nan 8.270 nan 0.000 0.429 1047 L N 0.425 121.568 121.223 -0.134 0.000 2.191 1047 L HA -0.122 4.214 4.340 -0.008 0.000 0.212 1047 L C 1.895 178.758 176.870 -0.013 0.000 1.103 1047 L CA 0.816 55.492 54.840 -0.274 0.000 0.769 1047 L CB -0.105 41.546 42.059 -0.679 0.000 0.908 1047 L HN 0.039 nan 8.230 nan 0.000 0.438 1048 S N -1.077 114.716 115.700 0.156 0.000 2.593 1048 S HA 0.140 4.605 4.470 -0.008 0.000 0.217 1048 S C 1.202 175.989 174.600 0.312 0.000 0.966 1048 S CA 0.225 58.632 58.200 0.345 0.000 0.914 1048 S CB 0.277 63.660 63.200 0.306 0.000 0.776 1048 S HN 0.360 nan 8.310 nan 0.000 0.523 1049 M N -1.072 118.607 119.600 0.130 0.000 2.854 1049 M HA -0.290 4.186 4.480 -0.008 0.000 0.164 1049 M C 0.376 176.587 176.300 -0.149 0.000 0.673 1049 M CA 1.834 57.172 55.300 0.064 0.000 0.627 1049 M CB -0.843 31.913 32.600 0.259 0.000 2.282 1049 M HN 0.560 nan 8.290 nan 0.000 0.267 1050 R N -0.078 120.176 120.500 -0.409 0.000 2.752 1050 R HA 0.683 5.018 4.340 -0.008 0.000 0.271 1050 R C -0.885 174.989 176.300 -0.709 0.000 1.026 1050 R CA -0.591 55.155 56.100 -0.590 0.000 0.901 1050 R CB 1.796 31.634 30.300 -0.770 0.000 1.243 1050 R HN 0.350 nan 8.270 nan 0.000 0.463 1051 C N 1.869 120.900 119.300 -0.449 0.000 2.624 1051 C HA 0.274 4.729 4.460 -0.008 0.000 0.397 1051 C C 0.303 175.015 174.990 -0.462 0.000 1.331 1051 C CA -0.482 58.332 59.018 -0.339 0.000 1.716 1051 C CB -1.257 26.414 27.740 -0.115 0.000 2.452 1051 C HN 0.867 nan 8.230 nan 0.000 0.586 1052 W N 3.440 124.588 121.300 -0.253 0.000 3.256 1052 W HA 0.239 4.894 4.660 -0.008 0.000 0.269 1052 W C 0.140 176.553 176.519 -0.177 0.000 1.310 1052 W CA -0.549 56.679 57.345 -0.195 0.000 1.673 1052 W CB -0.252 29.109 29.460 -0.166 0.000 1.115 1052 W HN 0.614 nan 8.180 nan 0.000 0.686 1053 Y N 2.170 122.562 120.300 0.154 0.000 2.320 1053 Y HA 0.186 4.732 4.550 -0.007 0.000 0.334 1053 Y C 0.835 176.783 175.900 0.079 0.000 1.055 1053 Y CA -2.133 56.031 58.100 0.106 0.000 1.143 1053 Y CB 0.037 38.557 38.460 0.100 0.000 1.193 1053 Y HN -0.075 nan 8.280 nan 0.000 0.477 1054 D N 0.998 121.546 120.400 0.246 0.000 2.447 1054 D HA 0.116 4.751 4.640 -0.008 0.000 0.265 1054 D C 0.402 176.780 176.300 0.131 0.000 1.250 1054 D CA -0.446 53.646 54.000 0.154 0.000 1.046 1054 D CB 0.707 41.581 40.800 0.124 0.000 1.095 1054 D HN 0.430 nan 8.370 nan 0.000 0.555 1055 K N -1.078 119.377 120.400 0.090 0.000 2.362 1055 K HA -0.054 4.262 4.320 -0.008 0.000 0.200 1055 K C 0.484 177.121 176.600 0.062 0.000 1.046 1055 K CA 0.925 57.253 56.287 0.070 0.000 0.952 1055 K CB -0.005 32.526 32.500 0.051 0.000 0.753 1055 K HN 0.368 nan 8.250 nan 0.000 0.466 1056 D N -0.363 120.079 120.400 0.070 0.000 2.339 1056 D HA 0.041 4.676 4.640 -0.008 0.000 0.217 1056 D C 0.983 177.318 176.300 0.059 0.000 1.050 1056 D CA 0.583 54.619 54.000 0.060 0.000 0.856 1056 D CB 0.861 41.699 40.800 0.063 0.000 0.922 1056 D HN 0.360 nan 8.370 nan 0.000 0.518 1057 G N 1.655 110.494 108.800 0.064 0.000 2.143 1057 G HA2 -0.309 3.646 3.960 -0.008 0.000 0.249 1057 G HA3 -0.309 3.646 3.960 -0.008 0.000 0.249 1057 G C 0.278 175.238 174.900 0.099 0.000 0.981 1057 G CA -0.264 44.840 45.100 0.008 0.000 0.665 1057 G HN 0.282 nan 8.290 nan 0.000 0.528 1058 R N -0.429 120.176 120.500 0.174 0.000 2.474 1058 R HA 0.647 4.982 4.340 -0.008 0.000 0.295 1058 R C 0.833 177.275 176.300 0.237 0.000 0.980 1058 R CA -0.917 55.311 56.100 0.213 0.000 0.934 1058 R CB 1.109 31.500 30.300 0.151 0.000 1.101 1058 R HN 0.206 nan 8.270 nan 0.000 0.469 1059 L N 3.685 124.998 121.223 0.150 0.000 2.540 1059 L HA 0.013 4.348 4.340 -0.008 0.000 0.276 1059 L C 0.359 177.289 176.870 0.101 0.000 1.212 1059 L CA 0.113 54.942 54.840 -0.018 0.000 0.893 1059 L CB -0.050 41.719 42.059 -0.485 0.000 1.138 1059 L HN 0.380 nan 8.230 nan 0.000 0.491 1060 L N 5.362 126.710 121.223 0.207 0.000 2.483 1060 L HA 0.014 4.349 4.340 -0.008 0.000 0.276 1060 L C -1.100 175.906 176.870 0.227 0.000 1.213 1060 L CA -1.230 53.751 54.840 0.235 0.000 0.843 1060 L CB 0.116 42.360 42.059 0.309 0.000 1.107 1060 L HN 0.467 nan 8.230 nan 0.000 0.487 1061 P HA -0.184 nan 4.420 nan 0.000 0.217 1061 P C 0.795 178.194 177.300 0.166 0.000 1.148 1061 P CA 1.137 64.325 63.100 0.146 0.000 0.828 1061 P CB 0.207 31.974 31.700 0.112 0.000 0.783 1062 E N -1.699 118.633 120.200 0.220 0.000 2.338 1062 E HA -0.065 4.280 4.350 -0.008 0.000 0.197 1062 E C 0.506 177.218 176.600 0.187 0.000 1.007 1062 E CA 0.016 56.556 56.400 0.234 0.000 0.849 1062 E CB -0.817 29.076 29.700 0.322 0.000 0.774 1062 E HN 0.265 nan 8.360 nan 0.000 0.506 1063 F N 2.269 122.211 119.950 -0.014 0.000 2.602 1063 F HA -0.007 4.516 4.527 -0.008 0.000 0.385 1063 F C 0.548 176.157 175.800 -0.319 0.000 1.063 1063 F CA -0.382 57.365 58.000 -0.422 0.000 1.233 1063 F CB 0.362 39.133 39.000 -0.381 0.000 1.067 1063 F HN -0.167 nan 8.300 nan 0.000 0.564 1064 N N 7.111 125.235 118.700 -0.960 0.000 2.448 1064 N HA 0.068 4.803 4.740 -0.008 0.000 0.250 1064 N C 0.545 175.751 175.510 -0.506 0.000 1.136 1064 N CA 0.080 52.792 53.050 -0.563 0.000 0.953 1064 N CB 0.401 38.599 38.487 -0.482 0.000 1.251 1064 N HN 0.796 nan 8.380 nan 0.000 0.502 1065 M N 1.517 121.044 119.600 -0.122 0.000 2.492 1065 M HA 0.006 4.481 4.480 -0.008 0.000 0.262 1065 M C 1.672 177.990 176.300 0.031 0.000 1.090 1065 M CA 0.464 55.800 55.300 0.060 0.000 1.110 1065 M CB 0.129 32.830 32.600 0.168 0.000 1.407 1065 M HN 0.567 nan 8.290 nan 0.000 0.470 1066 A N 0.468 123.277 122.820 -0.018 0.000 1.970 1066 A HA -0.024 4.291 4.320 -0.008 0.000 0.216 1066 A C 0.848 178.422 177.584 -0.018 0.000 1.170 1066 A CA 1.010 53.050 52.037 0.004 0.000 0.645 1066 A CB 0.026 19.026 19.000 -0.001 0.000 0.816 1066 A HN 0.468 nan 8.150 nan 0.000 0.447 1067 E N 0.124 120.270 120.200 -0.091 0.000 3.132 1067 E HA 0.236 4.581 4.350 -0.008 0.000 0.241 1067 E C -2.859 173.610 176.600 -0.218 0.000 1.196 1067 E CA -1.944 54.396 56.400 -0.101 0.000 0.869 1067 E CB 1.121 30.772 29.700 -0.082 0.000 1.387 1067 E HN 0.236 nan 8.360 nan 0.000 0.393 1068 P HA 0.067 nan 4.420 nan 0.000 0.268 1068 P C -2.251 174.881 177.300 -0.280 0.000 1.205 1068 P CA -0.848 62.014 63.100 -0.397 0.000 0.771 1068 P CB 0.061 31.723 31.700 -0.063 0.000 0.858 1069 P HA 0.182 nan 4.420 nan 0.000 0.276 1069 P C -0.542 176.780 177.300 0.037 0.000 1.261 1069 P CA -0.309 62.723 63.100 -0.113 0.000 0.800 1069 P CB 0.705 32.363 31.700 -0.071 0.000 1.066 1070 L N 0.671 121.987 121.223 0.156 0.000 2.416 1070 L HA 0.293 4.629 4.340 -0.008 0.000 0.272 1070 L C 0.692 177.717 176.870 0.258 0.000 1.161 1070 L CA -0.236 54.725 54.840 0.202 0.000 0.845 1070 L CB -0.203 42.047 42.059 0.319 0.000 1.119 1070 L HN 0.204 nan 8.230 nan 0.000 0.464 1071 I N 2.929 123.584 120.570 0.142 0.000 2.354 1071 I HA 0.280 4.445 4.170 -0.008 0.000 0.292 1071 I C -0.727 175.444 176.117 0.089 0.000 0.989 1071 I CA -0.196 61.225 61.300 0.202 0.000 1.188 1071 I CB 1.182 39.270 38.000 0.148 0.000 1.342 1071 I HN 0.363 nan 8.210 nan 0.000 0.457 1072 F N 4.856 124.946 119.950 0.233 0.000 2.347 1072 F HA 0.347 4.869 4.527 -0.008 0.000 0.366 1072 F C 0.712 176.615 175.800 0.172 0.000 1.107 1072 F CA -0.642 57.489 58.000 0.217 0.000 1.058 1072 F CB 0.868 39.954 39.000 0.144 0.000 1.236 1072 F HN 0.430 nan 8.300 nan 0.000 0.456 1073 E N 1.581 121.951 120.200 0.283 0.000 2.345 1073 E HA 0.233 4.578 4.350 -0.008 0.000 0.259 1073 E C -0.356 176.374 176.600 0.217 0.000 1.117 1073 E CA -0.694 55.855 56.400 0.248 0.000 0.913 1073 E CB 1.059 30.876 29.700 0.194 0.000 1.057 1073 E HN 0.518 nan 8.360 nan 0.000 0.432 1074 C N 2.010 121.420 119.300 0.184 0.000 2.700 1074 C HA 0.098 4.553 4.460 -0.008 0.000 0.397 1074 C C 0.679 175.750 174.990 0.136 0.000 1.301 1074 C CA -0.229 58.881 59.018 0.153 0.000 2.219 1074 C CB -0.929 26.894 27.740 0.138 0.000 2.699 1074 C HN 0.827 nan 8.230 nan 0.000 0.669 1075 N N -0.515 118.253 118.700 0.113 0.000 3.157 1075 N HA 0.318 5.053 4.740 -0.008 0.000 0.291 1075 N C 0.329 175.867 175.510 0.047 0.000 1.515 1075 N CA -0.695 52.417 53.050 0.104 0.000 0.807 1075 N CB 0.228 38.749 38.487 0.057 0.000 1.672 1075 N HN 0.742 nan 8.380 nan 0.000 0.592 1076 H N -2.199 116.882 119.070 0.019 0.000 2.555 1076 H HA 0.315 4.867 4.556 -0.006 0.000 0.269 1076 H C 0.824 176.114 175.328 -0.064 0.000 0.988 1076 H CA 0.853 56.886 56.048 -0.025 0.000 1.178 1076 H CB -0.325 29.420 29.762 -0.028 0.000 1.373 1076 H HN 0.640 nan 8.280 nan 0.000 0.588 1077 A N 1.002 123.590 122.820 -0.386 0.000 2.132 1077 A HA 0.122 4.438 4.320 -0.008 0.000 0.213 1077 A C 1.267 178.632 177.584 -0.365 0.000 1.154 1077 A CA -0.126 51.676 52.037 -0.392 0.000 0.753 1077 A CB -0.329 18.438 19.000 -0.389 0.000 0.826 1077 A HN 0.420 nan 8.150 nan 0.000 0.469 1078 C N 0.322 119.570 119.300 -0.086 0.000 2.689 1078 C HA 0.256 4.711 4.460 -0.008 0.000 0.409 1078 C C 2.024 177.021 174.990 0.011 0.000 1.293 1078 C CA 0.284 59.340 59.018 0.063 0.000 2.136 1078 C CB 0.630 28.441 27.740 0.119 0.000 2.719 1078 C HN 0.564 nan 8.230 nan 0.000 0.644 1079 S N 0.208 115.960 115.700 0.088 0.000 2.527 1079 S HA -0.034 4.432 4.470 -0.008 0.000 0.222 1079 S C 0.939 175.633 174.600 0.157 0.000 0.985 1079 S CA 0.231 58.481 58.200 0.085 0.000 0.921 1079 S CB -0.370 62.903 63.200 0.120 0.000 0.772 1079 S HN 0.945 nan 8.310 nan 0.000 0.529 1080 C N 0.418 119.824 119.300 0.177 0.000 2.633 1080 C HA 0.512 4.968 4.460 -0.008 0.000 0.345 1080 C C 0.375 175.558 174.990 0.322 0.000 1.384 1080 C CA -1.602 57.581 59.018 0.275 0.000 2.418 1080 C CB -0.867 26.990 27.740 0.195 0.000 2.425 1080 C HN 0.462 nan 8.230 nan 0.000 0.705 1081 W N -0.435 120.884 121.300 0.031 0.000 2.390 1081 W HA 0.606 5.262 4.660 -0.006 0.000 0.362 1081 W C 1.656 178.194 176.519 0.031 0.000 1.206 1081 W CA -0.698 56.663 57.345 0.027 0.000 1.355 1081 W CB 0.378 29.851 29.460 0.021 0.000 1.278 1081 W HN 0.703 nan 8.180 nan 0.000 0.653 1082 R N 1.777 122.391 120.500 0.190 0.000 2.241 1082 R HA -0.149 4.187 4.340 -0.008 0.000 0.224 1082 R C 1.260 177.635 176.300 0.125 0.000 1.101 1082 R CA 1.714 57.880 56.100 0.109 0.000 0.995 1082 R CB -0.657 29.673 30.300 0.050 0.000 0.870 1082 R HN 0.498 nan 8.270 nan 0.000 0.463 1083 N N -0.212 118.591 118.700 0.173 0.000 2.268 1083 N HA -0.028 4.707 4.740 -0.008 0.000 0.204 1083 N C 0.177 175.752 175.510 0.109 0.000 1.124 1083 N CA 0.248 53.372 53.050 0.123 0.000 0.838 1083 N CB -1.120 37.439 38.487 0.120 0.000 0.994 1083 N HN 0.316 nan 8.380 nan 0.000 0.489 1084 C N -0.086 119.292 119.300 0.130 0.000 2.705 1084 C HA 0.317 4.772 4.460 -0.008 0.000 0.365 1084 C C 2.062 177.110 174.990 0.097 0.000 1.353 1084 C CA -0.753 58.333 59.018 0.113 0.000 2.339 1084 C CB 0.450 28.269 27.740 0.132 0.000 2.576 1084 C HN 0.535 nan 8.230 nan 0.000 0.716 1085 R N 0.908 121.468 120.500 0.100 0.000 2.148 1085 R HA -0.088 4.247 4.340 -0.008 0.000 0.227 1085 R C 0.986 177.397 176.300 0.185 0.000 1.103 1085 R CA 1.646 57.816 56.100 0.117 0.000 0.983 1085 R CB -0.352 30.016 30.300 0.114 0.000 0.874 1085 R HN 0.861 nan 8.270 nan 0.000 0.451 1086 N N 0.911 119.729 118.700 0.196 0.000 2.758 1086 N HA 0.073 4.808 4.740 -0.008 0.000 0.293 1086 N C -1.338 174.321 175.510 0.249 0.000 1.273 1086 N CA -0.080 53.150 53.050 0.300 0.000 1.022 1086 N CB 0.174 38.791 38.487 0.216 0.000 1.334 1086 N HN 0.094 nan 8.380 nan 0.000 0.519 1087 R N -0.220 120.353 120.500 0.121 0.000 2.569 1087 R HA 0.329 4.664 4.340 -0.008 0.000 0.293 1087 R C -0.601 175.607 176.300 -0.153 0.000 1.186 1087 R CA -0.378 55.733 56.100 0.019 0.000 0.956 1087 R CB 1.388 31.711 30.300 0.038 0.000 1.196 1087 R HN -0.015 nan 8.270 nan 0.000 0.444 1088 V N 1.138 120.879 119.914 -0.288 0.000 3.629 1088 V HA -0.017 4.099 4.120 -0.008 0.000 0.194 1088 V C 1.501 177.320 176.094 -0.458 0.000 1.343 1088 V CA 0.210 62.251 62.300 -0.432 0.000 1.292 1088 V CB 0.549 31.852 31.823 -0.866 0.000 1.287 1088 V HN 0.446 nan 8.190 nan 0.000 0.554 1089 V N 2.216 121.792 119.914 -0.563 0.000 2.490 1089 V HA -0.270 3.845 4.120 -0.008 0.000 0.250 1089 V C 2.497 178.277 176.094 -0.523 0.000 1.061 1089 V CA 2.482 64.197 62.300 -0.975 0.000 1.064 1089 V CB -0.936 30.457 31.823 -0.716 0.000 0.670 1089 V HN 0.836 nan 8.190 nan 0.000 0.461 1090 Q N -0.015 119.629 119.800 -0.261 0.000 2.488 1090 Q HA -0.119 4.216 4.340 -0.008 0.000 0.211 1090 Q C 1.226 177.174 176.000 -0.087 0.000 0.967 1090 Q CA 1.181 56.906 55.803 -0.131 0.000 0.926 1090 Q CB -0.382 28.322 28.738 -0.057 0.000 0.992 1090 Q HN 0.562 nan 8.270 nan 0.000 0.506 1091 N N 0.853 119.489 118.700 -0.107 0.000 2.353 1091 N HA 0.142 4.877 4.740 -0.008 0.000 0.185 1091 N C 0.505 176.032 175.510 0.027 0.000 1.098 1091 N CA 1.052 54.083 53.050 -0.032 0.000 0.872 1091 N CB 0.859 39.329 38.487 -0.030 0.000 0.970 1091 N HN 0.462 nan 8.380 nan 0.000 0.467 1092 G N 0.913 109.741 108.800 0.047 0.000 2.796 1092 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.571 1092 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.571 1092 G C -0.562 174.530 174.900 0.320 0.000 1.370 1092 G CA -0.508 44.700 45.100 0.179 0.000 0.856 1092 G HN 0.323 nan 8.290 nan 0.000 0.538 1093 L N 0.250 121.621 121.223 0.247 0.000 2.559 1093 L HA 0.518 4.853 4.340 -0.008 0.000 0.274 1093 L C 1.531 178.450 176.870 0.082 0.000 1.205 1093 L CA 1.065 55.974 54.840 0.115 0.000 0.907 1093 L CB 0.366 42.468 42.059 0.073 0.000 1.153 1093 L HN 0.694 nan 8.230 nan 0.000 0.490 1094 R N 3.710 124.236 120.500 0.043 0.000 2.243 1094 R HA 0.393 4.728 4.340 -0.008 0.000 0.193 1094 R C 0.502 176.805 176.300 0.005 0.000 0.933 1094 R CA 0.207 56.328 56.100 0.034 0.000 1.105 1094 R CB 0.041 30.371 30.300 0.050 0.000 1.169 1094 R HN 0.752 nan 8.270 nan 0.000 0.599 1095 A N 2.221 125.025 122.820 -0.027 0.000 2.483 1095 A HA 0.099 4.414 4.320 -0.008 0.000 0.238 1095 A C -0.126 177.449 177.584 -0.016 0.000 1.070 1095 A CA 0.112 52.131 52.037 -0.029 0.000 0.770 1095 A CB 0.179 19.143 19.000 -0.060 0.000 1.008 1095 A HN 0.201 nan 8.150 nan 0.000 0.497 1096 R N 1.560 122.055 120.500 -0.008 0.000 2.220 1096 R HA 0.386 4.721 4.340 -0.008 0.000 0.340 1096 R C -0.814 175.486 176.300 0.001 0.000 1.076 1096 R CA 0.064 56.163 56.100 -0.001 0.000 0.920 1096 R CB 0.109 30.408 30.300 -0.001 0.000 1.062 1096 R HN 0.616 nan 8.270 nan 0.000 0.469 1097 L N 1.737 122.968 121.223 0.013 0.000 2.304 1097 L HA 0.520 4.855 4.340 -0.008 0.000 0.268 1097 L C -0.103 176.795 176.870 0.047 0.000 1.010 1097 L CA -0.914 53.944 54.840 0.030 0.000 0.813 1097 L CB 1.790 43.873 42.059 0.040 0.000 1.315 1097 L HN 0.465 nan 8.230 nan 0.000 0.445 1098 Q N 1.470 121.316 119.800 0.076 0.000 2.284 1098 Q HA 0.374 4.709 4.340 -0.008 0.000 0.269 1098 Q C -1.872 174.238 176.000 0.184 0.000 1.026 1098 Q CA -0.817 55.045 55.803 0.098 0.000 0.831 1098 Q CB 2.842 31.618 28.738 0.063 0.000 1.322 1098 Q HN 0.476 nan 8.270 nan 0.000 0.419 1099 L N 5.371 126.686 121.223 0.153 0.000 2.331 1099 L HA 0.485 4.820 4.340 -0.008 0.000 0.278 1099 L C -1.421 175.648 176.870 0.332 0.000 1.106 1099 L CA 0.177 55.110 54.840 0.155 0.000 0.824 1099 L CB 0.375 42.382 42.059 -0.086 0.000 1.142 1099 L HN 0.615 nan 8.230 nan 0.000 0.443 1100 Y N 2.447 122.880 120.300 0.223 0.000 2.597 1100 Y HA 0.688 5.233 4.550 -0.008 0.000 0.340 1100 Y C -0.820 175.127 175.900 0.079 0.000 1.097 1100 Y CA -1.580 56.646 58.100 0.209 0.000 1.037 1100 Y CB 0.838 39.340 38.460 0.070 0.000 1.305 1100 Y HN 0.591 nan 8.280 nan 0.000 0.463 1101 R N 2.522 122.815 120.500 -0.344 0.000 2.248 1101 R HA 0.330 4.665 4.340 -0.008 0.000 0.328 1101 R C -0.237 175.764 176.300 -0.499 0.000 1.067 1101 R CA 0.196 55.752 56.100 -0.906 0.000 0.924 1101 R CB 0.141 29.847 30.300 -0.990 0.000 1.013 1101 R HN 0.929 nan 8.270 nan 0.000 0.454 1102 T N 0.823 115.022 114.554 -0.592 0.000 2.828 1102 T HA 0.188 4.533 4.350 -0.008 0.000 0.290 1102 T C 1.104 175.682 174.700 -0.203 0.000 1.019 1102 T CA -0.626 61.298 62.100 -0.292 0.000 1.031 1102 T CB 1.282 69.992 68.868 -0.262 0.000 1.001 1102 T HN 0.599 nan 8.240 nan 0.000 0.531 1103 R N 0.168 120.614 120.500 -0.090 0.000 2.073 1103 R HA 0.032 4.367 4.340 -0.008 0.000 0.229 1103 R C 1.044 177.291 176.300 -0.089 0.000 1.120 1103 R CA 1.741 57.793 56.100 -0.079 0.000 0.967 1103 R CB -0.374 29.906 30.300 -0.033 0.000 0.862 1103 R HN 0.752 nan 8.270 nan 0.000 0.436 1104 D N -1.772 118.582 120.400 -0.077 0.000 2.500 1104 D HA 0.141 4.777 4.640 -0.008 0.000 0.218 1104 D C 0.025 176.282 176.300 -0.071 0.000 1.140 1104 D CA 0.182 54.144 54.000 -0.063 0.000 0.830 1104 D CB 0.700 41.480 40.800 -0.033 0.000 1.055 1104 D HN 0.165 nan 8.370 nan 0.000 0.512 1105 M N 0.151 119.695 119.600 -0.093 0.000 3.181 1105 M HA 0.316 4.791 4.480 -0.008 0.000 0.422 1105 M C 0.517 176.763 176.300 -0.090 0.000 1.481 1105 M CA -0.088 55.167 55.300 -0.075 0.000 0.783 1105 M CB 0.660 33.237 32.600 -0.038 0.000 1.437 1105 M HN 0.078 nan 8.290 nan 0.000 0.505 1106 G N 1.345 110.063 108.800 -0.136 0.000 2.574 1106 G HA2 -0.317 3.638 3.960 -0.008 0.000 0.286 1106 G HA3 -0.317 3.638 3.960 -0.008 0.000 0.286 1106 G C -0.844 173.875 174.900 -0.301 0.000 1.212 1106 G CA 0.155 45.166 45.100 -0.148 0.000 0.979 1106 G HN 0.559 nan 8.290 nan 0.000 0.557 1107 W N 0.807 122.067 121.300 -0.067 0.000 2.375 1107 W HA 0.614 5.270 4.660 -0.006 0.000 0.336 1107 W C 0.762 177.183 176.519 -0.164 0.000 1.160 1107 W CA 0.579 57.815 57.345 -0.181 0.000 1.266 1107 W CB 1.529 30.860 29.460 -0.216 0.000 1.195 1107 W HN 0.967 nan 8.180 nan 0.000 0.599 1108 G N -0.168 108.531 108.800 -0.168 0.000 2.766 1108 G HA2 0.672 4.627 3.960 -0.008 0.000 0.288 1108 G HA3 0.672 4.627 3.960 -0.008 0.000 0.288 1108 G C -2.086 172.840 174.900 0.043 0.000 1.408 1108 G CA -0.878 44.168 45.100 -0.090 0.000 0.852 1108 G HN 0.278 nan 8.290 nan 0.000 0.487 1109 V N 0.357 120.416 119.914 0.242 0.000 2.540 1109 V HA 0.675 4.791 4.120 -0.008 0.000 0.302 1109 V C 0.052 176.358 176.094 0.353 0.000 1.035 1109 V CA -0.817 61.668 62.300 0.309 0.000 0.873 1109 V CB 1.416 33.368 31.823 0.214 0.000 0.992 1109 V HN 1.028 nan 8.190 nan 0.000 0.428 1110 R N 2.159 122.834 120.500 0.292 0.000 2.832 1110 R HA 0.799 5.134 4.340 -0.008 0.000 0.271 1110 R C -0.354 175.967 176.300 0.034 0.000 0.996 1110 R CA -0.504 55.651 56.100 0.090 0.000 0.977 1110 R CB 1.738 31.941 30.300 -0.162 0.000 1.168 1110 R HN 0.532 nan 8.270 nan 0.000 0.482 1111 S N 1.069 116.767 115.700 -0.002 0.000 2.537 1111 S HA 0.246 4.711 4.470 -0.008 0.000 0.275 1111 S C 0.783 175.364 174.600 -0.031 0.000 1.272 1111 S CA -0.894 57.298 58.200 -0.013 0.000 1.050 1111 S CB 0.502 63.693 63.200 -0.014 0.000 0.961 1111 S HN 0.659 nan 8.310 nan 0.000 0.496 1112 L N 3.354 124.563 121.223 -0.023 0.000 2.509 1112 L HA 0.205 4.541 4.340 -0.008 0.000 0.222 1112 L C 0.988 177.845 176.870 -0.023 0.000 1.123 1112 L CA 0.472 55.295 54.840 -0.029 0.000 0.856 1112 L CB -0.108 41.939 42.059 -0.019 0.000 0.985 1112 L HN 0.642 nan 8.230 nan 0.000 0.456 1113 Q N -1.106 118.684 119.800 -0.017 0.000 2.528 1113 Q HA 0.274 4.609 4.340 -0.008 0.000 0.289 1113 Q C -1.210 174.784 176.000 -0.009 0.000 1.091 1113 Q CA -1.095 54.701 55.803 -0.012 0.000 0.797 1113 Q CB 1.979 30.713 28.738 -0.006 0.000 1.466 1113 Q HN -0.110 nan 8.270 nan 0.000 0.436 1114 D N 1.232 121.629 120.400 -0.004 0.000 2.458 1114 D HA 0.185 4.820 4.640 -0.008 0.000 0.243 1114 D C -0.682 175.621 176.300 0.005 0.000 1.146 1114 D CA 0.648 54.648 54.000 0.000 0.000 0.877 1114 D CB 0.451 41.254 40.800 0.004 0.000 1.176 1114 D HN 0.247 nan 8.370 nan 0.000 0.461 1115 I N 4.449 125.024 120.570 0.008 0.000 2.382 1115 I HA 0.232 4.398 4.170 -0.008 0.000 0.285 1115 I C -2.195 173.939 176.117 0.029 0.000 1.007 1115 I CA -2.203 59.106 61.300 0.015 0.000 1.142 1115 I CB 1.811 39.814 38.000 0.006 0.000 1.289 1115 I HN 0.037 nan 8.210 nan 0.000 0.453 1116 P HA 0.116 nan 4.420 nan 0.000 0.269 1116 P C -2.490 174.850 177.300 0.066 0.000 1.217 1116 P CA -1.024 62.106 63.100 0.050 0.000 0.783 1116 P CB -0.257 31.476 31.700 0.054 0.000 0.898 1117 P HA 0.051 nan 4.420 nan 0.000 0.266 1117 P C 0.841 178.206 177.300 0.107 0.000 1.195 1117 P CA 1.188 64.338 63.100 0.084 0.000 0.768 1117 P CB 0.025 31.769 31.700 0.074 0.000 0.838 1118 G N 1.217 110.097 108.800 0.132 0.000 2.143 1118 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.248 1118 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.248 1118 G C 0.142 175.222 174.900 0.299 0.000 0.991 1118 G CA 0.024 45.217 45.100 0.155 0.000 0.689 1118 G HN 0.594 nan 8.290 nan 0.000 0.522 1119 T N 0.861 115.571 114.554 0.260 0.000 2.856 1119 T HA 0.462 4.807 4.350 -0.008 0.000 0.292 1119 T C 0.078 174.893 174.700 0.193 0.000 0.980 1119 T CA -0.295 61.944 62.100 0.232 0.000 1.091 1119 T CB 1.287 70.217 68.868 0.103 0.000 0.936 1119 T HN 0.545 nan 8.240 nan 0.000 0.503 1120 F N 4.411 124.306 119.950 -0.092 0.000 2.541 1120 F HA 0.260 4.782 4.527 -0.009 0.000 0.378 1120 F C 0.714 176.350 175.800 -0.273 0.000 1.068 1120 F CA -0.248 57.397 58.000 -0.591 0.000 1.199 1120 F CB 0.207 38.854 39.000 -0.588 0.000 1.091 1120 F HN 0.323 nan 8.300 nan 0.000 0.555 1121 V N 4.847 124.168 119.914 -0.988 0.000 2.599 1121 V HA 0.078 4.193 4.120 -0.008 0.000 0.237 1121 V C 0.557 176.094 176.094 -0.928 0.000 1.081 1121 V CA 1.167 63.053 62.300 -0.689 0.000 1.107 1121 V CB 0.105 31.755 31.823 -0.288 0.000 0.808 1121 V HN 1.013 nan 8.190 nan 0.000 0.486 1122 C N -1.464 117.271 119.300 -0.941 0.000 3.275 1122 C HA 0.675 5.130 4.460 -0.008 0.000 0.340 1122 C C -0.790 174.173 174.990 -0.044 0.000 1.366 1122 C CA -1.125 57.589 59.018 -0.507 0.000 1.227 1122 C CB 1.335 29.002 27.740 -0.121 0.000 1.512 1122 C HN 0.501 nan 8.230 nan 0.000 0.461 1123 E N -0.226 120.068 120.200 0.158 0.000 2.191 1123 E HA 0.441 4.786 4.350 -0.008 0.000 0.274 1123 E C -1.703 174.959 176.600 0.104 0.000 0.948 1123 E CA -0.493 55.988 56.400 0.135 0.000 0.802 1123 E CB 1.252 31.028 29.700 0.126 0.000 1.137 1123 E HN 0.688 nan 8.360 nan 0.000 0.397 1124 Y N 4.160 124.371 120.300 -0.149 0.000 2.624 1124 Y HA 0.227 4.773 4.550 -0.007 0.000 0.354 1124 Y C -0.926 174.900 175.900 -0.123 0.000 1.051 1124 Y CA -0.032 58.016 58.100 -0.087 0.000 1.377 1124 Y CB 0.320 38.589 38.460 -0.319 0.000 1.168 1124 Y HN 0.207 nan 8.280 nan 0.000 0.525 1125 V N 5.502 125.242 119.914 -0.290 0.000 2.547 1125 V HA 0.897 5.012 4.120 -0.008 0.000 0.299 1125 V C 0.357 176.308 176.094 -0.238 0.000 1.040 1125 V CA 0.206 62.387 62.300 -0.198 0.000 0.913 1125 V CB 1.253 32.971 31.823 -0.175 0.000 0.992 1125 V HN 0.939 nan 8.190 nan 0.000 0.449 1126 G N 2.940 111.686 108.800 -0.089 0.000 2.393 1126 G HA2 0.289 4.244 3.960 -0.008 0.000 0.264 1126 G HA3 0.289 4.244 3.960 -0.008 0.000 0.264 1126 G C -1.283 173.643 174.900 0.043 0.000 1.221 1126 G CA -0.504 44.586 45.100 -0.018 0.000 0.912 1126 G HN 0.605 nan 8.290 nan 0.000 0.483 1127 E N 0.464 120.739 120.200 0.123 0.000 2.167 1127 E HA 0.454 4.799 4.350 -0.008 0.000 0.284 1127 E C -0.356 176.322 176.600 0.131 0.000 1.016 1127 E CA -0.418 56.044 56.400 0.105 0.000 0.817 1127 E CB 0.646 30.485 29.700 0.232 0.000 1.080 1127 E HN 0.327 nan 8.360 nan 0.000 0.397 1128 L N 7.210 128.487 121.223 0.091 0.000 2.313 1128 L HA 0.360 4.695 4.340 -0.008 0.000 0.282 1128 L C 0.315 177.307 176.870 0.203 0.000 1.092 1128 L CA -0.238 54.701 54.840 0.165 0.000 0.831 1128 L CB 0.086 42.211 42.059 0.109 0.000 1.159 1128 L HN 0.519 nan 8.230 nan 0.000 0.442 1129 I N -0.214 120.527 120.570 0.284 0.000 3.074 1129 I HA 0.614 4.779 4.170 -0.008 0.000 0.310 1129 I C 0.139 176.467 176.117 0.352 0.000 1.153 1129 I CA -0.788 60.675 61.300 0.272 0.000 0.993 1129 I CB 2.294 40.410 38.000 0.194 0.000 1.237 1129 I HN 0.540 nan 8.210 nan 0.000 0.443 1130 S N 0.850 116.701 115.700 0.253 0.000 2.600 1130 S HA 0.095 4.561 4.470 -0.008 0.000 0.265 1130 S C 0.617 175.196 174.600 -0.034 0.000 1.325 1130 S CA 0.117 58.341 58.200 0.039 0.000 1.002 1130 S CB 1.329 64.530 63.200 0.002 0.000 0.921 1130 S HN 0.837 nan 8.310 nan 0.000 0.554 1131 D N 1.231 121.528 120.400 -0.172 0.000 2.133 1131 D HA -0.170 4.465 4.640 -0.008 0.000 0.195 1131 D C 2.185 178.456 176.300 -0.049 0.000 0.997 1131 D CA 2.117 56.057 54.000 -0.101 0.000 0.840 1131 D CB -0.441 40.270 40.800 -0.149 0.000 0.947 1131 D HN 0.672 nan 8.370 nan 0.000 0.452 1132 S N -0.766 114.903 115.700 -0.051 0.000 2.414 1132 S HA -0.118 4.347 4.470 -0.008 0.000 0.227 1132 S C 1.931 176.536 174.600 0.007 0.000 1.022 1132 S CA 1.085 59.272 58.200 -0.021 0.000 0.958 1132 S CB -0.165 63.022 63.200 -0.022 0.000 0.797 1132 S HN 0.179 nan 8.310 nan 0.000 0.493 1133 E N 2.453 122.668 120.200 0.026 0.000 2.072 1133 E HA 0.117 4.463 4.350 -0.008 0.000 0.190 1133 E C 2.043 178.680 176.600 0.061 0.000 0.982 1133 E CA 1.346 57.777 56.400 0.052 0.000 0.803 1133 E CB -0.896 28.851 29.700 0.077 0.000 0.755 1133 E HN 0.568 nan 8.360 nan 0.000 0.453 1134 A N 0.558 123.414 122.820 0.060 0.000 1.978 1134 A HA -0.191 4.124 4.320 -0.008 0.000 0.220 1134 A C 1.948 179.553 177.584 0.036 0.000 1.170 1134 A CA 1.906 53.981 52.037 0.064 0.000 0.636 1134 A CB -0.710 18.327 19.000 0.062 0.000 0.810 1134 A HN 0.286 nan 8.150 nan 0.000 0.448 1135 D N -0.924 119.486 120.400 0.017 0.000 2.312 1135 D HA -0.044 4.592 4.640 -0.008 0.000 0.211 1135 D C 1.579 177.883 176.300 0.007 0.000 0.964 1135 D CA 1.387 55.387 54.000 0.001 0.000 0.877 1135 D CB 0.184 40.978 40.800 -0.010 0.000 0.924 1135 D HN 0.419 nan 8.370 nan 0.000 0.515 1136 V N -2.646 117.282 119.914 0.022 0.000 3.380 1136 V HA 0.374 4.489 4.120 -0.008 0.000 0.307 1136 V C 0.507 176.629 176.094 0.047 0.000 1.434 1136 V CA -0.577 61.739 62.300 0.027 0.000 1.075 1136 V CB 0.012 31.850 31.823 0.025 0.000 0.954 1136 V HN -0.169 nan 8.190 nan 0.000 0.444 1137 R N 1.885 122.422 120.500 0.061 0.000 2.449 1137 R HA 0.153 4.488 4.340 -0.008 0.000 0.296 1137 R C 1.332 177.670 176.300 0.064 0.000 1.047 1137 R CA 0.487 56.642 56.100 0.092 0.000 1.018 1137 R CB 1.016 31.385 30.300 0.115 0.000 0.962 1137 R HN 0.671 nan 8.270 nan 0.000 0.428 1138 E N 1.822 122.068 120.200 0.077 0.000 2.077 1138 E HA -0.207 4.138 4.350 -0.008 0.000 0.193 1138 E C -0.254 176.362 176.600 0.027 0.000 0.989 1138 E CA 1.253 57.683 56.400 0.049 0.000 0.800 1138 E CB 0.305 30.044 29.700 0.065 0.000 0.746 1138 E HN 0.396 nan 8.360 nan 0.000 0.452 1139 E N 0.911 121.126 120.200 0.025 0.000 2.109 1139 E HA 0.016 4.362 4.350 -0.008 0.000 0.278 1139 E C -0.706 175.906 176.600 0.021 0.000 0.954 1139 E CA -0.236 56.169 56.400 0.008 0.000 0.779 1139 E CB 1.203 30.895 29.700 -0.014 0.000 1.093 1139 E HN 0.183 nan 8.360 nan 0.000 0.401 1140 D N 1.997 122.390 120.400 -0.012 0.000 2.398 1140 D HA 0.026 4.661 4.640 -0.008 0.000 0.210 1140 D C 0.492 176.763 176.300 -0.048 0.000 1.094 1140 D CA 0.011 53.996 54.000 -0.025 0.000 0.839 1140 D CB 0.093 40.848 40.800 -0.075 0.000 0.963 1140 D HN 0.245 nan 8.370 nan 0.000 0.506 1141 S N -0.375 115.267 115.700 -0.096 0.000 2.474 1141 S HA -0.081 4.384 4.470 -0.008 0.000 0.235 1141 S C 0.362 174.735 174.600 -0.378 0.000 0.997 1141 S CA 0.513 58.574 58.200 -0.233 0.000 0.949 1141 S CB -0.348 62.593 63.200 -0.432 0.000 0.766 1141 S HN 0.410 nan 8.310 nan 0.000 0.517 1142 Y N 0.364 120.689 120.300 0.042 0.000 2.612 1142 Y HA 0.437 4.983 4.550 -0.007 0.000 0.250 1142 Y C 0.211 176.224 175.900 0.188 0.000 1.175 1142 Y CA -0.617 57.536 58.100 0.088 0.000 1.205 1142 Y CB -0.014 38.436 38.460 -0.016 0.000 1.201 1142 Y HN 0.058 nan 8.280 nan 0.000 0.532 1143 L N 0.650 121.997 121.223 0.206 0.000 2.380 1143 L HA 0.194 4.529 4.340 -0.008 0.000 0.273 1143 L C -0.840 176.110 176.870 0.134 0.000 1.138 1143 L CA 0.118 55.072 54.840 0.191 0.000 0.832 1143 L CB 0.693 42.813 42.059 0.102 0.000 1.124 1143 L HN 0.125 nan 8.230 nan 0.000 0.454 1144 F N 1.872 121.842 119.950 0.034 0.000 2.553 1144 F HA 0.290 4.813 4.527 -0.007 0.000 0.335 1144 F C -0.267 175.529 175.800 -0.007 0.000 1.148 1144 F CA -1.057 56.885 58.000 -0.098 0.000 0.963 1144 F CB 1.274 40.048 39.000 -0.375 0.000 1.217 1144 F HN 0.413 nan 8.300 nan 0.000 0.441 1145 D N 5.672 126.186 120.400 0.191 0.000 2.390 1145 D HA 0.166 4.801 4.640 -0.008 0.000 0.249 1145 D C 1.124 177.605 176.300 0.302 0.000 1.144 1145 D CA 0.260 54.373 54.000 0.188 0.000 0.880 1145 D CB 1.588 42.425 40.800 0.062 0.000 1.182 1145 D HN 0.585 nan 8.370 nan 0.000 0.451 1146 L N 1.128 122.477 121.223 0.209 0.000 2.341 1146 L HA 0.060 4.396 4.340 -0.008 0.000 0.214 1146 L C 0.253 177.196 176.870 0.122 0.000 1.115 1146 L CA 0.795 55.729 54.840 0.157 0.000 0.820 1146 L CB 0.066 42.197 42.059 0.120 0.000 0.944 1146 L HN 0.283 nan 8.230 nan 0.000 0.452 1147 D N -2.389 118.074 120.400 0.104 0.000 2.736 1147 D HA 0.201 4.836 4.640 -0.008 0.000 0.223 1147 D C -0.094 176.240 176.300 0.058 0.000 1.231 1147 D CA -0.469 53.579 54.000 0.080 0.000 0.818 1147 D CB 1.065 41.904 40.800 0.066 0.000 1.587 1147 D HN -0.250 nan 8.370 nan 0.000 0.463 1148 N N 0.716 119.447 118.700 0.053 0.000 2.280 1148 N HA 0.088 4.823 4.740 -0.008 0.000 0.192 1148 N C -0.127 175.396 175.510 0.023 0.000 1.109 1148 N CA 0.260 53.332 53.050 0.036 0.000 0.855 1148 N CB 0.511 39.023 38.487 0.043 0.000 0.974 1148 N HN 0.269 nan 8.380 nan 0.000 0.482 1149 K N 0.555 120.967 120.400 0.021 0.000 2.179 1149 K HA 0.193 4.508 4.320 -0.008 0.000 0.238 1149 K C -0.315 176.283 176.600 -0.003 0.000 1.033 1149 K CA -0.545 55.750 56.287 0.012 0.000 0.926 1149 K CB 0.626 33.136 32.500 0.017 0.000 1.151 1149 K HN -0.098 nan 8.250 nan 0.000 0.492 1150 D N -0.674 119.722 120.400 -0.006 0.000 2.348 1150 D HA 0.427 5.063 4.640 -0.008 0.000 0.249 1150 D C 0.723 177.010 176.300 -0.023 0.000 1.110 1150 D CA 0.442 54.432 54.000 -0.017 0.000 0.967 1150 D CB 1.291 42.084 40.800 -0.013 0.000 1.139 1150 D HN 0.678 nan 8.370 nan 0.000 0.466 1151 G N 0.556 109.334 108.800 -0.037 0.000 2.501 1151 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.213 1151 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.213 1151 G C -0.519 174.334 174.900 -0.078 0.000 1.158 1151 G CA -0.447 44.628 45.100 -0.041 0.000 1.079 1151 G HN 0.550 nan 8.290 nan 0.000 0.586 1152 E N 0.903 121.062 120.200 -0.068 0.000 1.814 1152 E HA 0.438 4.783 4.350 -0.008 0.000 0.264 1152 E C 0.387 176.874 176.600 -0.188 0.000 1.179 1152 E CA -0.040 56.285 56.400 -0.124 0.000 0.972 1152 E CB -0.081 29.613 29.700 -0.009 0.000 1.077 1152 E HN 1.092 nan 8.360 nan 0.000 0.417 1153 V N 1.343 121.051 119.914 -0.344 0.000 2.960 1153 V HA 0.639 4.755 4.120 -0.008 0.000 0.315 1153 V C -1.079 174.676 176.094 -0.564 0.000 1.087 1153 V CA -0.835 61.298 62.300 -0.279 0.000 0.982 1153 V CB 1.205 32.963 31.823 -0.109 0.000 1.039 1153 V HN 0.361 nan 8.190 nan 0.000 0.437 1154 Y N 0.822 121.072 120.300 -0.084 0.000 2.662 1154 Y HA 0.841 5.386 4.550 -0.007 0.000 0.335 1154 Y C 0.045 175.976 175.900 0.052 0.000 1.066 1154 Y CA -0.594 57.490 58.100 -0.026 0.000 1.116 1154 Y CB 2.094 40.480 38.460 -0.124 0.000 1.308 1154 Y HN 1.048 nan 8.280 nan 0.000 0.502 1155 C N 1.903 121.376 119.300 0.287 0.000 2.880 1155 C HA 0.667 5.122 4.460 -0.008 0.000 0.320 1155 C C -1.087 174.065 174.990 0.270 0.000 1.176 1155 C CA -0.794 58.367 59.018 0.238 0.000 1.390 1155 C CB -0.002 27.842 27.740 0.172 0.000 1.846 1155 C HN 0.704 nan 8.230 nan 0.000 0.478 1156 I N 4.267 125.008 120.570 0.285 0.000 2.315 1156 I HA 0.281 4.446 4.170 -0.008 0.000 0.291 1156 I C -0.443 175.873 176.117 0.332 0.000 1.006 1156 I CA 0.331 61.807 61.300 0.292 0.000 1.265 1156 I CB 0.974 39.164 38.000 0.317 0.000 1.387 1156 I HN 0.587 nan 8.210 nan 0.000 0.475 1157 D N 5.748 126.310 120.400 0.270 0.000 2.392 1157 D HA 0.392 5.028 4.640 -0.008 0.000 0.228 1157 D C 0.339 176.760 176.300 0.202 0.000 1.074 1157 D CA -0.378 53.778 54.000 0.260 0.000 0.838 1157 D CB 1.885 42.830 40.800 0.242 0.000 1.067 1157 D HN 0.603 nan 8.370 nan 0.000 0.511 1158 A N 4.996 127.918 122.820 0.169 0.000 2.370 1158 A HA 0.035 4.350 4.320 -0.008 0.000 0.238 1158 A C 1.912 179.302 177.584 -0.323 0.000 1.289 1158 A CA -0.214 51.772 52.037 -0.085 0.000 0.885 1158 A CB -0.191 18.647 19.000 -0.271 0.000 0.961 1158 A HN 0.483 nan 8.150 nan 0.000 0.499 1159 R N -0.389 119.959 120.500 -0.254 0.000 2.062 1159 R HA -0.061 4.275 4.340 -0.008 0.000 0.229 1159 R C 0.919 176.835 176.300 -0.640 0.000 1.128 1159 R CA 1.814 57.547 56.100 -0.611 0.000 0.960 1159 R CB -0.386 29.621 30.300 -0.489 0.000 0.855 1159 R HN 0.507 nan 8.270 nan 0.000 0.432 1160 F N -1.252 118.560 119.950 -0.230 0.000 2.374 1160 F HA 0.136 4.658 4.527 -0.008 0.000 0.291 1160 F C 0.247 175.661 175.800 -0.643 0.000 1.084 1160 F CA 0.311 58.047 58.000 -0.440 0.000 1.413 1160 F CB 0.085 38.765 39.000 -0.533 0.000 1.099 1160 F HN -0.116 nan 8.300 nan 0.000 0.534 1161 Y N -0.400 119.956 120.300 0.092 0.000 2.373 1161 Y HA 0.658 5.203 4.550 -0.008 0.000 0.336 1161 Y C 0.322 176.162 175.900 -0.099 0.000 0.979 1161 Y CA -1.304 56.802 58.100 0.010 0.000 1.080 1161 Y CB 1.617 40.073 38.460 -0.007 0.000 1.190 1161 Y HN -0.036 nan 8.280 nan 0.000 0.446 1162 G N 1.892 110.680 108.800 -0.020 0.000 2.550 1162 G HA2 0.426 4.382 3.960 -0.008 0.000 0.293 1162 G HA3 0.426 4.382 3.960 -0.008 0.000 0.293 1162 G C -1.610 173.011 174.900 -0.465 0.000 1.402 1162 G CA -1.021 43.912 45.100 -0.277 0.000 0.784 1162 G HN 0.581 nan 8.290 nan 0.000 0.482 1163 N N -1.875 116.478 118.700 -0.577 0.000 3.061 1163 N HA 0.374 5.109 4.740 -0.008 0.000 0.346 1163 N C 1.269 176.609 175.510 -0.283 0.000 1.392 1163 N CA 0.039 52.605 53.050 -0.807 0.000 0.762 1163 N CB 0.832 38.994 38.487 -0.543 0.000 1.367 1163 N HN 0.703 nan 8.380 nan 0.000 0.607 1164 V N 0.627 120.594 119.914 0.088 0.000 2.568 1164 V HA -0.218 3.897 4.120 -0.008 0.000 0.253 1164 V C 2.210 178.398 176.094 0.156 0.000 1.072 1164 V CA 2.971 65.441 62.300 0.284 0.000 1.084 1164 V CB -1.330 30.672 31.823 0.299 0.000 0.676 1164 V HN 0.816 nan 8.190 nan 0.000 0.469 1165 S N 1.654 117.362 115.700 0.013 0.000 2.442 1165 S HA -0.257 4.209 4.470 -0.008 0.000 0.236 1165 S C 2.004 176.623 174.600 0.031 0.000 1.007 1165 S CA 1.284 59.510 58.200 0.043 0.000 0.965 1165 S CB -0.781 62.505 63.200 0.143 0.000 0.773 1165 S HN 0.866 nan 8.310 nan 0.000 0.504 1166 R N 0.078 120.432 120.500 -0.244 0.000 2.193 1166 R HA 0.003 4.338 4.340 -0.008 0.000 0.229 1166 R C 0.831 177.016 176.300 -0.190 0.000 1.110 1166 R CA 1.279 57.207 56.100 -0.287 0.000 0.988 1166 R CB -0.698 29.154 30.300 -0.747 0.000 0.871 1166 R HN 0.516 nan 8.270 nan 0.000 0.458 1167 F N 1.232 121.241 119.950 0.097 0.000 2.727 1167 F HA 0.369 4.891 4.527 -0.009 0.000 0.302 1167 F C 0.652 176.552 175.800 0.166 0.000 1.097 1167 F CA -0.707 57.375 58.000 0.137 0.000 1.330 1167 F CB 0.246 39.296 39.000 0.084 0.000 1.084 1167 F HN -0.155 nan 8.300 nan 0.000 0.578 1168 I N 1.310 122.074 120.570 0.323 0.000 2.517 1168 I HA -0.021 4.144 4.170 -0.008 0.000 0.285 1168 I C 0.223 176.542 176.117 0.337 0.000 1.106 1168 I CA 0.201 61.672 61.300 0.284 0.000 1.402 1168 I CB 0.009 38.130 38.000 0.201 0.000 1.399 1168 I HN 0.106 nan 8.210 nan 0.000 0.535 1169 N N 4.420 123.252 118.700 0.220 0.000 2.424 1169 N HA 0.057 4.792 4.740 -0.008 0.000 0.257 1169 N C 0.028 175.464 175.510 -0.123 0.000 1.250 1169 N CA -0.522 52.594 53.050 0.110 0.000 0.946 1169 N CB 0.440 38.967 38.487 0.066 0.000 1.175 1169 N HN 0.552 nan 8.380 nan 0.000 0.477 1170 H N 1.348 119.994 119.070 -0.707 0.000 2.652 1170 H HA 0.078 4.630 4.556 -0.008 0.000 0.349 1170 H C -1.087 174.067 175.328 -0.289 0.000 1.099 1170 H CA 0.342 55.813 56.048 -0.962 0.000 1.417 1170 H CB 0.505 29.468 29.762 -1.332 0.000 1.457 1170 H HN 0.543 nan 8.280 nan 0.000 0.568 1171 H N 4.137 122.604 119.070 -1.006 0.000 2.771 1171 H HA 0.162 4.713 4.556 -0.008 0.000 0.361 1171 H C 0.116 175.034 175.328 -0.683 0.000 1.108 1171 H CA -0.539 55.142 56.048 -0.613 0.000 1.201 1171 H CB 1.561 31.171 29.762 -0.253 0.000 1.681 1171 H HN 0.713 nan 8.280 nan 0.000 0.534 1172 C N 1.797 120.870 119.300 -0.379 0.000 2.448 1172 C HA 0.048 4.504 4.460 -0.008 0.000 0.280 1172 C C 0.777 175.814 174.990 0.079 0.000 1.398 1172 C CA 0.326 59.291 59.018 -0.089 0.000 1.774 1172 C CB -0.307 27.384 27.740 -0.081 0.000 1.888 1172 C HN 0.535 nan 8.230 nan 0.000 0.519 1173 E N 1.179 121.571 120.200 0.321 0.000 3.167 1173 E HA 0.246 4.591 4.350 -0.008 0.000 0.212 1173 E C -2.480 174.167 176.600 0.079 0.000 1.143 1173 E CA -1.376 55.141 56.400 0.195 0.000 1.002 1173 E CB 0.383 30.179 29.700 0.160 0.000 1.315 1173 E HN 0.448 nan 8.360 nan 0.000 0.422 1174 P HA 0.105 nan 4.420 nan 0.000 0.278 1174 P C 0.309 177.608 177.300 -0.003 0.000 1.238 1174 P CA -0.313 62.789 63.100 0.004 0.000 0.794 1174 P CB 0.915 32.682 31.700 0.113 0.000 0.955 1175 N N 1.909 120.584 118.700 -0.042 0.000 2.398 1175 N HA 0.035 4.770 4.740 -0.008 0.000 0.188 1175 N C 0.079 175.637 175.510 0.080 0.000 1.122 1175 N CA 0.469 53.522 53.050 0.005 0.000 0.866 1175 N CB -0.268 38.196 38.487 -0.037 0.000 0.970 1175 N HN 0.330 nan 8.380 nan 0.000 0.462 1176 L N -0.212 121.094 121.223 0.138 0.000 2.354 1176 L HA 0.638 4.974 4.340 -0.008 0.000 0.269 1176 L C -0.910 176.161 176.870 0.335 0.000 1.005 1176 L CA -1.344 53.631 54.840 0.224 0.000 0.819 1176 L CB 2.515 44.678 42.059 0.173 0.000 1.311 1176 L HN -0.166 nan 8.230 nan 0.000 0.423 1177 V N 3.590 123.730 119.914 0.377 0.000 2.588 1177 V HA 0.621 4.737 4.120 -0.008 0.000 0.304 1177 V C -2.401 173.923 176.094 0.383 0.000 1.042 1177 V CA -1.959 60.572 62.300 0.385 0.000 0.877 1177 V CB 2.812 34.816 31.823 0.302 0.000 0.996 1177 V HN 0.544 nan 8.190 nan 0.000 0.425 1178 P HA 0.360 nan 4.420 nan 0.000 0.285 1178 P C -1.179 176.162 177.300 0.069 0.000 1.259 1178 P CA -0.082 62.995 63.100 -0.039 0.000 0.794 1178 P CB 1.640 33.285 31.700 -0.093 0.000 0.940 1179 V N 4.641 124.576 119.914 0.036 0.000 2.656 1179 V HA 0.394 4.509 4.120 -0.008 0.000 0.307 1179 V C 0.581 176.659 176.094 -0.027 0.000 1.051 1179 V CA -0.915 61.445 62.300 0.099 0.000 0.893 1179 V CB 2.145 34.105 31.823 0.228 0.000 0.999 1179 V HN 0.441 nan 8.190 nan 0.000 0.426 1180 R N 2.293 122.763 120.500 -0.050 0.000 2.298 1180 R HA 0.676 5.012 4.340 -0.008 0.000 0.310 1180 R C -1.103 175.041 176.300 -0.260 0.000 1.068 1180 R CA -0.229 55.760 56.100 -0.184 0.000 0.957 1180 R CB 1.352 31.579 30.300 -0.121 0.000 1.003 1180 R HN 0.529 nan 8.270 nan 0.000 0.454 1181 V N 4.354 123.988 119.914 -0.467 0.000 2.789 1181 V HA 0.479 4.594 4.120 -0.008 0.000 0.311 1181 V C -0.885 174.720 176.094 -0.816 0.000 1.073 1181 V CA -0.875 61.170 62.300 -0.426 0.000 0.921 1181 V CB 1.847 33.566 31.823 -0.173 0.000 1.009 1181 V HN 0.516 nan 8.190 nan 0.000 0.426 1182 F N 3.323 123.068 119.950 -0.342 0.000 2.482 1182 F HA 0.719 5.241 4.527 -0.008 0.000 0.331 1182 F C 0.560 176.253 175.800 -0.178 0.000 1.115 1182 F CA -0.398 57.394 58.000 -0.347 0.000 0.955 1182 F CB 1.992 40.681 39.000 -0.518 0.000 1.136 1182 F HN 0.405 nan 8.300 nan 0.000 0.452 1183 M N 1.191 120.776 119.600 -0.026 0.000 3.130 1183 M HA 0.330 4.805 4.480 -0.008 0.000 0.164 1183 M C 1.809 178.156 176.300 0.079 0.000 1.938 1183 M CA 0.446 55.762 55.300 0.027 0.000 1.581 1183 M CB -0.306 32.276 32.600 -0.031 0.000 1.028 1183 M HN 0.583 nan 8.290 nan 0.000 0.599 1184 A N 0.033 122.889 122.820 0.060 0.000 2.066 1184 A HA -0.007 4.308 4.320 -0.008 0.000 0.218 1184 A C 0.480 178.234 177.584 0.284 0.000 1.157 1184 A CA 1.387 53.555 52.037 0.218 0.000 0.670 1184 A CB -1.004 18.084 19.000 0.146 0.000 0.804 1184 A HN 0.744 nan 8.150 nan 0.000 0.453 1185 H N -4.171 115.029 119.070 0.217 0.000 2.894 1185 H HA 0.721 5.271 4.556 -0.009 0.000 0.368 1185 H C -0.688 174.810 175.328 0.284 0.000 1.181 1185 H CA -0.931 55.245 56.048 0.214 0.000 1.146 1185 H CB 0.789 30.648 29.762 0.163 0.000 1.839 1185 H HN -0.013 nan 8.280 nan 0.000 0.557 1186 Q N 0.213 120.275 119.800 0.435 0.000 2.158 1186 Q HA 0.136 4.472 4.340 -0.008 0.000 0.306 1186 Q C -0.863 175.281 176.000 0.239 0.000 0.878 1186 Q CA -0.405 55.551 55.803 0.255 0.000 1.136 1186 Q CB 0.801 29.654 28.738 0.192 0.000 1.253 1186 Q HN 0.555 nan 8.270 nan 0.000 0.441 1187 D N 1.143 121.889 120.400 0.577 0.000 2.344 1187 D HA 0.043 4.679 4.640 -0.008 0.000 0.253 1187 D C 0.762 177.322 176.300 0.433 0.000 1.255 1187 D CA 0.056 54.283 54.000 0.377 0.000 0.894 1187 D CB 0.920 41.880 40.800 0.268 0.000 1.067 1187 D HN 0.344 nan 8.370 nan 0.000 0.492 1188 L N 3.676 125.012 121.223 0.189 0.000 2.456 1188 L HA -0.048 4.287 4.340 -0.008 0.000 0.224 1188 L C 2.269 179.288 176.870 0.248 0.000 1.148 1188 L CA 0.481 55.431 54.840 0.184 0.000 0.825 1188 L CB -0.103 41.985 42.059 0.049 0.000 0.937 1188 L HN 0.256 nan 8.230 nan 0.000 0.450 1189 R N -0.375 120.193 120.500 0.113 0.000 2.235 1189 R HA -0.027 4.308 4.340 -0.008 0.000 0.213 1189 R C -0.005 176.023 176.300 -0.453 0.000 1.059 1189 R CA 0.804 56.787 56.100 -0.196 0.000 0.997 1189 R CB 0.070 30.097 30.300 -0.454 0.000 0.884 1189 R HN 0.168 nan 8.270 nan 0.000 0.462 1190 F N 1.276 121.372 119.950 0.243 0.000 2.564 1190 F HA 0.307 4.830 4.527 -0.006 0.000 0.329 1190 F C -2.139 173.768 175.800 0.179 0.000 1.458 1190 F CA -2.894 55.213 58.000 0.178 0.000 1.117 1190 F CB 0.867 39.907 39.000 0.067 0.000 1.383 1190 F HN -0.188 nan 8.300 nan 0.000 0.571 1191 P HA 0.148 nan 4.420 nan 0.000 0.270 1191 P C -0.286 176.829 177.300 -0.309 0.000 1.223 1191 P CA -0.184 62.601 63.100 -0.525 0.000 0.785 1191 P CB 1.170 32.623 31.700 -0.413 0.000 0.923 1192 R N 1.260 121.491 120.500 -0.449 0.000 2.540 1192 R HA 0.538 4.874 4.340 -0.008 0.000 0.287 1192 R C -0.118 175.982 176.300 -0.333 0.000 0.980 1192 R CA -0.954 54.972 56.100 -0.290 0.000 0.966 1192 R CB 0.921 31.075 30.300 -0.244 0.000 1.106 1192 R HN 0.426 nan 8.270 nan 0.000 0.480 1193 I N 2.344 122.703 120.570 -0.353 0.000 2.328 1193 I HA 0.310 4.475 4.170 -0.008 0.000 0.287 1193 I C -0.036 175.786 176.117 -0.492 0.000 1.012 1193 I CA -0.445 60.541 61.300 -0.524 0.000 1.195 1193 I CB 1.016 38.467 38.000 -0.915 0.000 1.350 1193 I HN 0.632 nan 8.210 nan 0.000 0.464 1194 A N 7.189 129.799 122.820 -0.350 0.000 2.303 1194 A HA 0.755 5.070 4.320 -0.008 0.000 0.320 1194 A C -0.916 176.528 177.584 -0.232 0.000 1.192 1194 A CA -0.412 51.539 52.037 -0.142 0.000 0.821 1194 A CB 0.440 19.470 19.000 0.051 0.000 1.188 1194 A HN 0.419 nan 8.150 nan 0.000 0.492 1195 F N 1.767 121.688 119.950 -0.048 0.000 2.411 1195 F HA 0.558 5.080 4.527 -0.009 0.000 0.350 1195 F C -0.236 175.444 175.800 -0.200 0.000 1.114 1195 F CA -0.037 57.914 58.000 -0.082 0.000 1.135 1195 F CB 0.793 39.706 39.000 -0.145 0.000 1.120 1195 F HN 0.440 nan 8.300 nan 0.000 0.495 1196 F N 0.741 120.818 119.950 0.211 0.000 2.522 1196 F HA 0.431 4.954 4.527 -0.007 0.000 0.324 1196 F C 0.301 176.166 175.800 0.109 0.000 1.077 1196 F CA -1.074 57.005 58.000 0.132 0.000 0.944 1196 F CB 1.785 40.820 39.000 0.058 0.000 1.175 1196 F HN 0.401 nan 8.300 nan 0.000 0.468 1197 S N -0.708 115.135 115.700 0.239 0.000 2.549 1197 S HA 0.128 4.593 4.470 -0.008 0.000 0.283 1197 S C 0.791 175.489 174.600 0.164 0.000 1.320 1197 S CA -0.004 58.291 58.200 0.158 0.000 1.058 1197 S CB 1.010 64.270 63.200 0.099 0.000 0.882 1197 S HN 0.831 nan 8.310 nan 0.000 0.498 1198 T N -0.774 113.860 114.554 0.133 0.000 3.081 1198 T HA 0.270 4.615 4.350 -0.008 0.000 0.250 1198 T C 0.450 175.202 174.700 0.088 0.000 1.100 1198 T CA -0.235 61.937 62.100 0.121 0.000 1.038 1198 T CB -0.541 68.398 68.868 0.119 0.000 0.962 1198 T HN 1.000 nan 8.240 nan 0.000 0.516 1199 R N -0.777 119.766 120.500 0.072 0.000 2.752 1199 R HA 0.492 4.827 4.340 -0.008 0.000 0.277 1199 R C -1.458 174.869 176.300 0.045 0.000 1.024 1199 R CA -1.221 54.910 56.100 0.053 0.000 0.866 1199 R CB 0.137 30.458 30.300 0.036 0.000 1.278 1199 R HN 0.036 nan 8.270 nan 0.000 0.473 1200 L N 2.490 123.735 121.223 0.035 0.000 2.513 1200 L HA 0.301 4.636 4.340 -0.008 0.000 0.272 1200 L C -0.696 176.183 176.870 0.015 0.000 1.187 1200 L CA 0.450 55.306 54.840 0.027 0.000 0.895 1200 L CB 0.001 42.075 42.059 0.023 0.000 1.147 1200 L HN 0.589 nan 8.230 nan 0.000 0.483 1201 I N 5.643 126.221 120.570 0.013 0.000 2.321 1201 I HA 0.229 4.395 4.170 -0.008 0.000 0.291 1201 I C 0.470 176.585 176.117 -0.004 0.000 0.998 1201 I CA -0.492 60.808 61.300 0.000 0.000 1.227 1201 I CB 1.311 39.311 38.000 0.000 0.000 1.368 1201 I HN 0.591 nan 8.210 nan 0.000 0.466 1202 E N 4.398 124.592 120.200 -0.010 0.000 2.343 1202 E HA 0.404 4.749 4.350 -0.008 0.000 0.269 1202 E C 0.038 176.626 176.600 -0.020 0.000 1.047 1202 E CA -0.681 55.712 56.400 -0.012 0.000 0.874 1202 E CB 1.187 30.879 29.700 -0.013 0.000 1.033 1202 E HN 0.713 nan 8.360 nan 0.000 0.409 1203 A N 1.830 124.638 122.820 -0.020 0.000 2.584 1203 A HA 0.276 4.591 4.320 -0.008 0.000 0.239 1203 A C 1.280 178.838 177.584 -0.043 0.000 1.043 1203 A CA 0.976 52.996 52.037 -0.028 0.000 0.756 1203 A CB -0.613 18.373 19.000 -0.024 0.000 0.963 1203 A HN 0.862 nan 8.150 nan 0.000 0.511 1204 G N 1.242 110.005 108.800 -0.063 0.000 2.234 1204 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.235 1204 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.235 1204 G C 0.264 175.098 174.900 -0.111 0.000 0.997 1204 G CA 0.472 45.511 45.100 -0.101 0.000 0.623 1204 G HN 1.076 nan 8.290 nan 0.000 0.514 1205 E N 1.101 121.263 120.200 -0.063 0.000 2.384 1205 E HA 0.382 4.728 4.350 -0.008 0.000 0.266 1205 E C 0.614 177.205 176.600 -0.015 0.000 1.012 1205 E CA -0.322 56.054 56.400 -0.040 0.000 0.901 1205 E CB 0.300 29.983 29.700 -0.027 0.000 0.967 1205 E HN 0.451 nan 8.360 nan 0.000 0.435 1206 Q N 3.829 123.650 119.800 0.034 0.000 2.337 1206 Q HA 0.112 4.447 4.340 -0.008 0.000 0.270 1206 Q C -0.665 175.383 176.000 0.080 0.000 1.002 1206 Q CA -0.289 55.595 55.803 0.135 0.000 0.888 1206 Q CB 0.615 29.491 28.738 0.230 0.000 1.222 1206 Q HN 0.536 nan 8.270 nan 0.000 0.400 1207 L N 2.719 124.002 121.223 0.099 0.000 2.397 1207 L HA 0.547 4.883 4.340 -0.008 0.000 0.271 1207 L C 0.550 177.463 176.870 0.072 0.000 1.148 1207 L CA -0.261 54.613 54.840 0.056 0.000 0.825 1207 L CB 0.945 43.029 42.059 0.043 0.000 1.117 1207 L HN 0.782 nan 8.230 nan 0.000 0.456 1208 G N 2.145 110.974 108.800 0.050 0.000 2.706 1208 G HA2 0.642 4.598 3.960 -0.008 0.000 0.297 1208 G HA3 0.642 4.598 3.960 -0.008 0.000 0.297 1208 G C -1.603 173.395 174.900 0.164 0.000 1.403 1208 G CA -0.432 44.715 45.100 0.078 0.000 0.954 1208 G HN 0.514 nan 8.290 nan 0.000 0.500 1209 F N -0.145 119.814 119.950 0.015 0.000 2.650 1209 F HA 0.766 5.288 4.527 -0.008 0.000 0.320 1209 F C -1.106 174.753 175.800 0.097 0.000 1.091 1209 F CA -1.430 56.631 58.000 0.102 0.000 0.962 1209 F CB 2.142 41.271 39.000 0.215 0.000 1.363 1209 F HN 0.367 nan 8.300 nan 0.000 0.482 1210 D N 1.644 122.149 120.400 0.177 0.000 2.365 1210 D HA 0.118 4.753 4.640 -0.008 0.000 0.237 1210 D C 0.599 177.034 176.300 0.225 0.000 1.190 1210 D CA -0.019 54.056 54.000 0.126 0.000 0.867 1210 D CB 0.199 41.147 40.800 0.247 0.000 1.050 1210 D HN 0.516 nan 8.370 nan 0.000 0.491 1211 Y N 3.092 123.354 120.300 -0.063 0.000 2.256 1211 Y HA 0.046 4.591 4.550 -0.008 0.000 0.288 1211 Y C 1.917 177.763 175.900 -0.089 0.000 1.155 1211 Y CA 0.937 58.801 58.100 -0.394 0.000 1.203 1211 Y CB -0.752 37.186 38.460 -0.870 0.000 0.980 1211 Y HN 0.650 nan 8.280 nan 0.000 0.530 1212 G N -0.287 108.693 108.800 0.300 0.000 2.661 1212 G HA2 -0.181 3.774 3.960 -0.008 0.000 0.685 1212 G HA3 -0.181 3.774 3.960 -0.008 0.000 0.685 1212 G C 0.363 175.421 174.900 0.262 0.000 1.298 1212 G CA -0.205 45.049 45.100 0.256 0.000 0.855 1212 G HN 0.065 nan 8.290 nan 0.000 0.560 1213 E N 0.111 120.442 120.200 0.219 0.000 2.150 1213 E HA -0.052 4.293 4.350 -0.008 0.000 0.193 1213 E C 2.554 179.221 176.600 0.112 0.000 0.985 1213 E CA 0.872 57.394 56.400 0.204 0.000 0.814 1213 E CB -0.109 29.689 29.700 0.164 0.000 0.752 1213 E HN 0.558 nan 8.360 nan 0.000 0.466 1214 R N -0.434 120.104 120.500 0.064 0.000 2.285 1214 R HA -0.039 4.297 4.340 -0.008 0.000 0.213 1214 R C 1.938 178.212 176.300 -0.042 0.000 1.068 1214 R CA 0.434 56.535 56.100 0.000 0.000 1.004 1214 R CB -0.191 30.100 30.300 -0.016 0.000 0.873 1214 R HN 0.173 nan 8.270 nan 0.000 0.467 1215 F N -0.780 119.047 119.950 -0.204 0.000 2.164 1215 F HA -0.061 4.461 4.527 -0.008 0.000 0.287 1215 F C 1.545 177.068 175.800 -0.463 0.000 1.086 1215 F CA 0.935 58.708 58.000 -0.380 0.000 1.249 1215 F CB -0.223 38.483 39.000 -0.491 0.000 1.059 1215 F HN -0.110 nan 8.300 nan 0.000 0.490 1216 W N 1.137 122.389 121.300 -0.080 0.000 2.467 1216 W HA -0.104 4.552 4.660 -0.007 0.000 0.275 1216 W C 2.003 178.376 176.519 -0.244 0.000 1.239 1216 W CA 0.702 57.876 57.345 -0.286 0.000 1.266 1216 W CB -0.382 28.697 29.460 -0.635 0.000 1.112 1216 W HN -0.008 nan 8.180 nan 0.000 0.576 1217 D N 0.139 120.552 120.400 0.021 0.000 2.182 1217 D HA -0.185 4.450 4.640 -0.008 0.000 0.201 1217 D C 1.985 178.215 176.300 -0.115 0.000 0.986 1217 D CA 1.354 55.341 54.000 -0.022 0.000 0.847 1217 D CB -0.134 40.655 40.800 -0.018 0.000 0.942 1217 D HN 0.088 nan 8.370 nan 0.000 0.467 1218 I N 0.310 120.739 120.570 -0.235 0.000 2.512 1218 I HA -0.064 4.101 4.170 -0.008 0.000 0.247 1218 I C 2.057 177.937 176.117 -0.394 0.000 1.094 1218 I CA 0.710 61.835 61.300 -0.293 0.000 1.427 1218 I CB -0.614 37.184 38.000 -0.337 0.000 1.149 1218 I HN -0.115 nan 8.210 nan 0.000 0.438 1219 K N 1.080 121.091 120.400 -0.649 0.000 2.228 1219 K HA 0.066 4.382 4.320 -0.008 0.000 0.202 1219 K C 2.023 178.183 176.600 -0.732 0.000 1.051 1219 K CA 0.970 56.729 56.287 -0.881 0.000 0.960 1219 K CB -0.589 31.025 32.500 -1.477 0.000 0.743 1219 K HN 0.355 nan 8.250 nan 0.000 0.458 1220 G N 1.917 110.550 108.800 -0.278 0.000 2.448 1220 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.219 1220 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.219 1220 G C 1.420 176.251 174.900 -0.114 0.000 1.127 1220 G CA 0.463 45.541 45.100 -0.036 0.000 0.766 1220 G HN 0.313 nan 8.290 nan 0.000 0.552 1221 K N -0.372 119.938 120.400 -0.150 0.000 2.362 1221 K HA 0.135 4.450 4.320 -0.008 0.000 0.200 1221 K C 2.043 178.587 176.600 -0.094 0.000 1.046 1221 K CA 0.454 56.680 56.287 -0.102 0.000 0.952 1221 K CB -0.034 32.408 32.500 -0.098 0.000 0.753 1221 K HN 0.347 nan 8.250 nan 0.000 0.466 1222 L N -0.808 120.316 121.223 -0.165 0.000 2.445 1222 L HA 0.209 4.545 4.340 -0.008 0.000 0.207 1222 L C 0.441 177.372 176.870 0.103 0.000 1.053 1222 L CA -0.125 54.688 54.840 -0.045 0.000 0.841 1222 L CB 0.197 42.246 42.059 -0.017 0.000 1.074 1222 L HN 0.016 nan 8.230 nan 0.000 0.479 1223 F N -3.224 116.764 119.950 0.064 0.000 2.686 1223 F HA 0.681 5.203 4.527 -0.008 0.000 0.311 1223 F C -0.590 175.330 175.800 0.200 0.000 1.128 1223 F CA -1.178 56.884 58.000 0.103 0.000 0.946 1223 F CB 0.868 39.924 39.000 0.092 0.000 1.336 1223 F HN -0.393 nan 8.300 nan 0.000 0.457 1224 S N 0.207 116.127 115.700 0.367 0.000 2.651 1224 S HA 0.405 4.871 4.470 -0.008 0.000 0.291 1224 S C -0.715 174.042 174.600 0.262 0.000 1.141 1224 S CA -0.704 57.615 58.200 0.198 0.000 1.027 1224 S CB 1.602 64.844 63.200 0.070 0.000 1.043 1224 S HN 0.986 nan 8.310 nan 0.000 0.530 1225 C N 2.179 121.410 119.300 -0.115 0.000 2.648 1225 C HA 0.271 4.726 4.460 -0.008 0.000 0.419 1225 C C 1.105 176.084 174.990 -0.017 0.000 1.352 1225 C CA -0.074 58.861 59.018 -0.137 0.000 1.816 1225 C CB -0.972 26.453 27.740 -0.524 0.000 2.598 1225 C HN 0.886 nan 8.230 nan 0.000 0.598 1226 R N 3.888 124.416 120.500 0.047 0.000 2.700 1226 R HA 0.127 4.462 4.340 -0.008 0.000 0.377 1226 R C 1.513 177.790 176.300 -0.038 0.000 1.130 1226 R CA 0.104 56.206 56.100 0.004 0.000 1.055 1226 R CB -0.274 30.043 30.300 0.029 0.000 1.387 1226 R HN 0.995 nan 8.270 nan 0.000 0.580 1227 C N -1.675 117.563 119.300 -0.104 0.000 2.419 1227 C HA 0.125 4.580 4.460 -0.008 0.000 0.281 1227 C C 1.716 176.577 174.990 -0.215 0.000 1.336 1227 C CA 0.680 59.553 59.018 -0.241 0.000 1.770 1227 C CB -0.687 26.716 27.740 -0.562 0.000 1.929 1227 C HN 0.704 nan 8.230 nan 0.000 0.509 1228 G N 0.354 109.066 108.800 -0.147 0.000 2.176 1228 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.253 1228 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.253 1228 G C 0.276 175.136 174.900 -0.068 0.000 0.979 1228 G CA 0.621 45.675 45.100 -0.075 0.000 0.641 1228 G HN 1.191 nan 8.290 nan 0.000 0.530 1229 S N 0.804 116.424 115.700 -0.134 0.000 2.549 1229 S HA 0.466 4.931 4.470 -0.008 0.000 0.283 1229 S C -0.034 174.538 174.600 -0.048 0.000 1.320 1229 S CA -0.177 57.987 58.200 -0.059 0.000 1.058 1229 S CB 1.071 64.219 63.200 -0.087 0.000 0.882 1229 S HN 0.084 nan 8.310 nan 0.000 0.498 1230 P HA 0.001 nan 4.420 nan 0.000 0.222 1230 P C 0.012 177.291 177.300 -0.036 0.000 1.147 1230 P CA 1.153 64.239 63.100 -0.023 0.000 0.790 1230 P CB 0.075 31.771 31.700 -0.008 0.000 0.780 1231 K N -1.557 118.821 120.400 -0.037 0.000 2.593 1231 K HA 0.156 4.471 4.320 -0.008 0.000 0.208 1231 K C -0.102 176.446 176.600 -0.085 0.000 1.051 1231 K CA -0.428 55.829 56.287 -0.049 0.000 1.111 1231 K CB -0.231 32.255 32.500 -0.024 0.000 0.849 1231 K HN 0.060 nan 8.250 nan 0.000 0.479 1232 C N 1.504 120.738 119.300 -0.110 0.000 2.596 1232 C HA 0.063 4.518 4.460 -0.008 0.000 0.414 1232 C C 1.397 176.261 174.990 -0.210 0.000 1.396 1232 C CA 0.167 59.089 59.018 -0.160 0.000 1.698 1232 C CB -0.411 27.232 27.740 -0.161 0.000 2.572 1232 C HN 0.582 nan 8.230 nan 0.000 0.604 1233 R N 1.738 122.048 120.500 -0.318 0.000 2.362 1233 R HA 0.130 4.465 4.340 -0.008 0.000 0.227 1233 R C 0.208 176.033 176.300 -0.792 0.000 0.905 1233 R CA 0.325 56.118 56.100 -0.512 0.000 1.067 1233 R CB 0.099 30.063 30.300 -0.561 0.000 1.078 1233 R HN 0.854 nan 8.270 nan 0.000 0.516 1234 H N -0.774 118.062 119.070 -0.388 0.000 2.637 1234 H HA 0.200 4.751 4.556 -0.008 0.000 0.245 1234 H C -0.404 174.662 175.328 -0.438 0.000 1.190 1234 H CA -0.395 55.311 56.048 -0.570 0.000 0.934 1234 H CB 0.830 29.820 29.762 -1.287 0.000 1.950 1234 H HN 0.056 nan 8.280 nan 0.000 0.614 1235 S N 0.000 115.581 115.700 -0.199 0.000 2.498 1235 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 1235 S CA 0.000 58.126 58.200 -0.123 0.000 1.107 1235 S CB 0.000 63.135 63.200 -0.108 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517