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 3k5k_1_B DATA FIRST_RESID 919 DATA SEQUENCE EKIICRDVAR GYENVPIPcV NGVDGEPcPE DYKYISENCE TSTMNIDRNI DATA SEQUENCE THLQHCTCVD DCSSSNCLCG QLSIRCWYDK DGRLLQEFNK IEPPLIFECN DATA SEQUENCE QACSCWRNCK NRVVQSGIKV RLQLYRTAKM GWGVRALQTI PQGTFICEYV DATA SEQUENCE GELISDAEAD VREDDSYLFD LDNXXXEVYC IDARYYGNIS RFINHLCDPN DATA SEQUENCE IIPVRVFMLH QDLRFPRIAF FSSRDIRTGE ELGFDYGDRF WDIKSKYFTC DATA SEQUENCE QCGSEKCKHS AEAIALEQSR LA 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 919 E HA 0.000 nan 4.350 nan 0.000 0.291 919 E C 0.000 176.619 176.600 0.032 0.000 1.382 919 E CA 0.000 56.426 56.400 0.043 0.000 0.976 919 E CB 0.000 29.729 29.700 0.048 0.000 0.812 920 K N 0.142 120.562 120.400 0.033 0.000 2.328 920 K HA 0.877 5.188 4.320 -0.015 0.000 0.246 920 K C 0.197 176.814 176.600 0.029 0.000 0.955 920 K CA -0.036 56.265 56.287 0.024 0.000 0.817 920 K CB 0.897 33.408 32.500 0.018 0.000 1.208 920 K HN 0.537 nan 8.250 nan 0.000 0.432 921 I N 1.937 122.518 120.570 0.018 0.000 2.845 921 I HA 0.236 4.397 4.170 -0.015 0.000 0.290 921 I C 1.445 177.570 176.117 0.014 0.000 1.202 921 I CA 0.157 61.465 61.300 0.014 0.000 1.406 921 I CB -1.305 36.695 38.000 0.001 0.000 1.383 921 I HN 0.586 nan 8.210 nan 0.000 0.549 922 I N 3.983 124.565 120.570 0.020 0.000 2.429 922 I HA 0.036 4.197 4.170 -0.015 0.000 0.247 922 I C 1.260 177.372 176.117 -0.009 0.000 1.099 922 I CA 0.740 62.049 61.300 0.016 0.000 1.422 922 I CB -0.283 37.740 38.000 0.039 0.000 1.112 922 I HN 0.966 nan 8.210 nan 0.000 0.430 923 C N 1.129 120.413 119.300 -0.027 0.000 2.369 923 C HA 0.484 4.935 4.460 -0.015 0.000 0.322 923 C C 1.996 176.960 174.990 -0.043 0.000 1.258 923 C CA -0.761 58.230 59.018 -0.046 0.000 1.487 923 C CB 0.756 28.451 27.740 -0.077 0.000 2.165 923 C HN 0.507 nan 8.230 nan 0.000 0.483 924 R N 1.401 121.877 120.500 -0.040 0.000 2.115 924 R HA 0.032 4.363 4.340 -0.015 0.000 0.230 924 R C -0.324 175.946 176.300 -0.050 0.000 1.111 924 R CA 1.142 57.219 56.100 -0.037 0.000 0.976 924 R CB 0.112 30.392 30.300 -0.034 0.000 0.870 924 R HN 0.757 nan 8.270 nan 0.000 0.445 925 D N -0.976 119.384 120.400 -0.068 0.000 2.354 925 D HA -0.000 4.630 4.640 -0.015 0.000 0.230 925 D C 0.721 176.940 176.300 -0.135 0.000 1.361 925 D CA -0.247 53.697 54.000 -0.093 0.000 0.992 925 D CB 1.617 42.365 40.800 -0.087 0.000 1.409 925 D HN -0.107 nan 8.370 nan 0.000 0.573 926 V N 1.990 121.812 119.914 -0.154 0.000 2.867 926 V HA 0.060 4.171 4.120 -0.015 0.000 0.260 926 V C 1.681 177.493 176.094 -0.471 0.000 1.099 926 V CA 1.753 63.945 62.300 -0.180 0.000 1.122 926 V CB -0.689 31.108 31.823 -0.044 0.000 0.708 926 V HN 0.479 nan 8.190 nan 0.000 0.490 927 A N -0.328 122.114 122.820 -0.630 0.000 2.251 927 A HA 0.265 4.576 4.320 -0.015 0.000 0.209 927 A C 1.400 178.810 177.584 -0.289 0.000 1.187 927 A CA 0.234 51.686 52.037 -0.976 0.000 0.823 927 A CB -0.441 18.171 19.000 -0.647 0.000 0.846 927 A HN 0.622 nan 8.150 nan 0.000 0.486 928 R N -1.952 118.450 120.500 -0.163 0.000 3.416 928 R HA -0.227 4.104 4.340 -0.015 0.000 0.263 928 R C 0.991 177.278 176.300 -0.023 0.000 1.053 928 R CA 0.453 56.536 56.100 -0.028 0.000 0.705 928 R CB -2.560 27.782 30.300 0.070 0.000 1.124 928 R HN 1.541 nan 8.270 nan 0.000 0.444 929 G N -1.506 107.254 108.800 -0.066 0.000 2.162 929 G HA2 -0.392 3.559 3.960 -0.015 0.000 0.260 929 G HA3 -0.392 3.559 3.960 -0.015 0.000 0.260 929 G C 0.356 175.177 174.900 -0.131 0.000 0.976 929 G CA 0.588 45.624 45.100 -0.106 0.000 0.655 929 G HN 0.517 nan 8.290 nan 0.000 0.533 930 Y N 0.863 121.130 120.300 -0.054 0.000 2.519 930 Y HA 0.216 4.757 4.550 -0.015 0.000 0.287 930 Y C 1.723 177.642 175.900 0.032 0.000 1.128 930 Y CA 1.086 59.189 58.100 0.005 0.000 1.282 930 Y CB 0.395 38.890 38.460 0.059 0.000 1.027 930 Y HN 0.304 nan 8.280 nan 0.000 0.551 931 E N -0.410 119.874 120.200 0.139 0.000 2.239 931 E HA 0.121 4.462 4.350 -0.015 0.000 0.261 931 E C 0.294 176.928 176.600 0.056 0.000 1.016 931 E CA -0.388 56.080 56.400 0.114 0.000 0.882 931 E CB 0.515 30.283 29.700 0.114 0.000 1.190 931 E HN 0.131 nan 8.360 nan 0.000 0.415 932 N N -0.274 118.460 118.700 0.058 0.000 2.289 932 N HA -0.071 4.659 4.740 -0.015 0.000 0.184 932 N C 0.703 176.224 175.510 0.018 0.000 1.016 932 N CA 0.888 53.959 53.050 0.035 0.000 0.872 932 N CB 0.023 38.536 38.487 0.044 0.000 0.973 932 N HN 0.344 nan 8.380 nan 0.000 0.433 933 V N -2.231 117.695 119.914 0.020 0.000 2.914 933 V HA 0.622 4.733 4.120 -0.015 0.000 0.314 933 V C -2.638 173.453 176.094 -0.004 0.000 1.084 933 V CA -2.295 60.008 62.300 0.006 0.000 0.963 933 V CB 2.159 33.987 31.823 0.008 0.000 1.025 933 V HN -0.163 nan 8.190 nan 0.000 0.432 934 P HA 0.482 nan 4.420 nan 0.000 0.274 934 P C -0.778 176.507 177.300 -0.025 0.000 1.237 934 P CA -0.139 62.943 63.100 -0.031 0.000 0.793 934 P CB 1.075 32.755 31.700 -0.032 0.000 0.977 935 I N 2.823 123.369 120.570 -0.040 0.000 2.537 935 I HA 0.249 4.410 4.170 -0.015 0.000 0.276 935 I C -2.217 173.879 176.117 -0.036 0.000 1.063 935 I CA -2.533 58.755 61.300 -0.020 0.000 1.144 935 I CB 1.830 39.835 38.000 0.009 0.000 1.252 935 I HN 0.120 nan 8.210 nan 0.000 0.480 936 P HA 0.083 nan 4.420 nan 0.000 0.276 936 P C -0.749 176.533 177.300 -0.030 0.000 1.244 936 P CA -0.390 62.692 63.100 -0.030 0.000 0.801 936 P CB 1.706 33.397 31.700 -0.015 0.000 1.006 937 c N 3.196 121.769 118.600 -0.046 0.000 2.408 937 c HA 0.715 5.276 4.570 -0.015 0.000 0.321 937 c C -0.275 173.829 174.090 0.024 0.000 1.245 937 c CA -0.311 55.985 56.329 -0.056 0.000 1.523 937 c CB -0.083 42.308 42.510 -0.197 0.000 2.178 937 c HN 0.507 nan 8.230 nan 0.000 0.488 938 V N 4.330 124.314 119.914 0.117 0.000 2.914 938 V HA 0.722 4.833 4.120 -0.015 0.000 0.314 938 V C -1.000 175.258 176.094 0.273 0.000 1.084 938 V CA -0.451 61.943 62.300 0.156 0.000 0.963 938 V CB 2.025 33.920 31.823 0.120 0.000 1.025 938 V HN 0.899 nan 8.190 nan 0.000 0.432 939 N N 2.278 121.105 118.700 0.211 0.000 2.540 939 N HA 0.553 5.284 4.740 -0.015 0.000 0.275 939 N C 0.240 175.798 175.510 0.080 0.000 1.053 939 N CA 0.246 53.394 53.050 0.164 0.000 0.876 939 N CB 1.905 40.501 38.487 0.182 0.000 1.284 939 N HN 1.140 nan 8.380 nan 0.000 0.518 940 G N 1.179 110.018 108.800 0.064 0.000 3.502 940 G HA2 0.223 4.174 3.960 -0.015 0.000 0.267 940 G HA3 0.223 4.174 3.960 -0.015 0.000 0.267 940 G C 0.606 175.513 174.900 0.011 0.000 1.090 940 G CA 0.002 45.127 45.100 0.041 0.000 0.795 940 G HN 0.411 nan 8.290 nan 0.000 0.535 941 V N 0.235 120.135 119.914 -0.024 0.000 2.948 941 V HA 0.220 4.331 4.120 -0.015 0.000 0.234 941 V C 0.750 176.803 176.094 -0.068 0.000 1.205 941 V CA 1.338 63.605 62.300 -0.055 0.000 1.234 941 V CB 0.877 32.639 31.823 -0.101 0.000 1.020 941 V HN 0.485 nan 8.190 nan 0.000 0.491 942 D N -1.408 118.936 120.400 -0.094 0.000 2.958 942 D HA 0.376 5.007 4.640 -0.015 0.000 0.306 942 D C 0.837 177.105 176.300 -0.053 0.000 1.226 942 D CA 0.312 54.263 54.000 -0.082 0.000 1.032 942 D CB 0.809 41.539 40.800 -0.117 0.000 1.400 942 D HN 0.047 nan 8.370 nan 0.000 0.587 943 G N -1.229 107.548 108.800 -0.038 0.000 3.189 943 G HA2 0.082 4.033 3.960 -0.015 0.000 0.225 943 G HA3 0.082 4.033 3.960 -0.015 0.000 0.225 943 G C -0.066 174.850 174.900 0.026 0.000 1.159 943 G CA -0.184 44.916 45.100 -0.000 0.000 0.763 943 G HN 0.198 nan 8.290 nan 0.000 0.549 944 E N 2.351 122.556 120.200 0.008 0.000 2.299 944 E HA 0.188 4.529 4.350 -0.015 0.000 0.272 944 E C -1.907 174.847 176.600 0.256 0.000 1.043 944 E CA -2.170 54.289 56.400 0.098 0.000 0.895 944 E CB 1.310 31.028 29.700 0.030 0.000 1.011 944 E HN 0.222 nan 8.360 nan 0.000 0.432 945 P HA 0.032 nan 4.420 nan 0.000 0.272 945 P C -0.054 177.403 177.300 0.261 0.000 1.240 945 P CA -0.438 62.784 63.100 0.204 0.000 0.791 945 P CB 0.637 32.406 31.700 0.115 0.000 0.978 946 c N 2.836 121.474 118.600 0.063 0.000 2.611 946 c HA 0.095 4.656 4.570 -0.015 0.000 0.416 946 c C -1.446 172.495 174.090 -0.249 0.000 1.366 946 c CA -0.387 55.773 56.329 -0.282 0.000 1.761 946 c CB -1.242 41.109 42.510 -0.265 0.000 2.619 946 c HN 0.518 nan 8.230 nan 0.000 0.606 947 P HA 0.182 nan 4.420 nan 0.000 0.271 947 P C -0.166 177.193 177.300 0.098 0.000 1.216 947 P CA 0.269 63.293 63.100 -0.127 0.000 0.771 947 P CB 0.450 32.005 31.700 -0.242 0.000 0.864 948 E N -0.030 120.247 120.200 0.128 0.000 2.945 948 E HA 0.100 4.441 4.350 -0.015 0.000 0.196 948 E C -0.482 176.153 176.600 0.059 0.000 0.965 948 E CA -0.250 56.187 56.400 0.060 0.000 1.270 948 E CB -0.242 29.445 29.700 -0.021 0.000 1.045 948 E HN 0.171 nan 8.360 nan 0.000 0.474 949 D N 1.420 121.920 120.400 0.167 0.000 3.060 949 D HA 0.116 4.747 4.640 -0.015 0.000 0.245 949 D C -0.999 175.381 176.300 0.133 0.000 1.274 949 D CA -0.008 54.054 54.000 0.103 0.000 0.864 949 D CB -0.345 40.504 40.800 0.081 0.000 1.073 949 D HN 0.380 nan 8.370 nan 0.000 0.473 950 Y N -2.350 117.883 120.300 -0.112 0.000 2.702 950 Y HA 0.463 5.007 4.550 -0.009 0.000 0.336 950 Y C -1.683 174.133 175.900 -0.141 0.000 1.203 950 Y CA -1.620 56.366 58.100 -0.189 0.000 1.072 950 Y CB 0.622 38.919 38.460 -0.271 0.000 1.327 950 Y HN -0.263 nan 8.280 nan 0.000 0.456 951 K N 1.982 122.170 120.400 -0.354 0.000 2.265 951 K HA 0.340 4.651 4.320 -0.015 0.000 0.267 951 K C -1.945 174.536 176.600 -0.199 0.000 0.994 951 K CA -0.694 55.390 56.287 -0.338 0.000 0.860 951 K CB 0.438 32.817 32.500 -0.201 0.000 1.099 951 K HN 0.728 nan 8.250 nan 0.000 0.448 952 Y N 6.230 126.299 120.300 -0.385 0.000 2.496 952 Y HA 0.258 4.799 4.550 -0.016 0.000 0.334 952 Y C -0.043 175.794 175.900 -0.106 0.000 1.080 952 Y CA -0.089 57.960 58.100 -0.084 0.000 1.355 952 Y CB 0.289 38.720 38.460 -0.047 0.000 1.193 952 Y HN 0.555 nan 8.280 nan 0.000 0.523 953 I N 1.898 122.370 120.570 -0.163 0.000 2.608 953 I HA 0.430 4.591 4.170 -0.015 0.000 0.295 953 I C 0.405 176.411 176.117 -0.184 0.000 1.049 953 I CA -0.668 60.541 61.300 -0.151 0.000 1.063 953 I CB 2.361 40.292 38.000 -0.116 0.000 1.248 953 I HN 0.537 nan 8.210 nan 0.000 0.424 954 S N 1.985 117.640 115.700 -0.076 0.000 2.501 954 S HA 0.269 4.729 4.470 -0.015 0.000 0.220 954 S C 0.358 174.957 174.600 -0.001 0.000 0.997 954 S CA 0.013 58.253 58.200 0.067 0.000 0.919 954 S CB -0.324 63.004 63.200 0.214 0.000 0.778 954 S HN 0.811 nan 8.310 nan 0.000 0.523 955 E N 0.966 121.136 120.200 -0.050 0.000 2.393 955 E HA 0.393 4.734 4.350 -0.015 0.000 0.273 955 E C -1.249 175.301 176.600 -0.083 0.000 0.918 955 E CA -1.155 55.215 56.400 -0.049 0.000 0.773 955 E CB 0.807 30.493 29.700 -0.024 0.000 1.275 955 E HN 0.071 nan 8.360 nan 0.000 0.451 956 N N 0.912 119.566 118.700 -0.077 0.000 2.407 956 N HA 0.019 4.750 4.740 -0.015 0.000 0.250 956 N C -0.180 175.253 175.510 -0.128 0.000 1.236 956 N CA 0.214 53.209 53.050 -0.092 0.000 0.879 956 N CB 0.148 38.588 38.487 -0.079 0.000 1.088 956 N HN 0.506 nan 8.380 nan 0.000 0.450 957 C N -0.006 119.199 119.300 -0.159 0.000 2.771 957 C HA 0.826 5.277 4.460 -0.015 0.000 0.333 957 C C -0.103 174.761 174.990 -0.209 0.000 1.267 957 C CA -0.951 57.936 59.018 -0.218 0.000 1.721 957 C CB 1.177 28.708 27.740 -0.348 0.000 2.222 957 C HN 0.813 nan 8.230 nan 0.000 0.485 958 E N -0.273 119.799 120.200 -0.212 0.000 2.312 958 E HA 0.631 4.972 4.350 -0.015 0.000 0.267 958 E C -0.407 176.098 176.600 -0.159 0.000 0.894 958 E CA -0.392 55.907 56.400 -0.167 0.000 0.773 958 E CB 1.899 31.503 29.700 -0.160 0.000 1.241 958 E HN 0.807 nan 8.360 nan 0.000 0.432 959 T N -1.851 112.645 114.554 -0.097 0.000 3.170 959 T HA 0.271 4.612 4.350 -0.015 0.000 0.288 959 T C 0.096 174.779 174.700 -0.028 0.000 0.992 959 T CA 0.120 62.177 62.100 -0.072 0.000 0.909 959 T CB -0.210 68.633 68.868 -0.041 0.000 1.133 959 T HN 0.547 nan 8.240 nan 0.000 0.530 960 S N -0.139 115.550 115.700 -0.018 0.000 2.672 960 S HA 0.533 4.994 4.470 -0.015 0.000 0.271 960 S C -0.821 173.781 174.600 0.003 0.000 1.171 960 S CA -0.824 57.379 58.200 0.005 0.000 0.817 960 S CB 0.925 64.145 63.200 0.034 0.000 1.150 960 S HN 0.062 nan 8.310 nan 0.000 0.478 961 T N 2.659 117.224 114.554 0.018 0.000 2.751 961 T HA 0.254 4.595 4.350 -0.015 0.000 0.290 961 T C 0.657 175.385 174.700 0.047 0.000 0.919 961 T CA -0.115 61.996 62.100 0.018 0.000 1.136 961 T CB -0.035 68.847 68.868 0.023 0.000 0.875 961 T HN 0.499 nan 8.240 nan 0.000 0.532 962 M N 1.828 121.437 119.600 0.016 0.000 2.638 962 M HA 0.185 4.656 4.480 -0.015 0.000 0.256 962 M C 0.643 176.967 176.300 0.039 0.000 1.282 962 M CA 0.256 55.584 55.300 0.048 0.000 1.155 962 M CB -0.982 31.565 32.600 -0.088 0.000 1.345 962 M HN 0.614 nan 8.290 nan 0.000 0.523 963 N N 1.781 120.470 118.700 -0.018 0.000 2.688 963 N HA -0.160 4.571 4.740 -0.015 0.000 0.258 963 N C -0.684 174.812 175.510 -0.024 0.000 1.016 963 N CA 0.062 53.102 53.050 -0.016 0.000 0.747 963 N CB -1.540 36.960 38.487 0.021 0.000 0.895 963 N HN 0.368 nan 8.380 nan 0.000 0.543 964 I N 0.189 120.688 120.570 -0.119 0.000 2.752 964 I HA -0.103 4.057 4.170 -0.015 0.000 0.289 964 I C 0.994 177.050 176.117 -0.101 0.000 1.197 964 I CA 0.335 61.532 61.300 -0.172 0.000 1.432 964 I CB 0.228 37.980 38.000 -0.413 0.000 1.359 964 I HN 0.247 nan 8.210 nan 0.000 0.571 965 D N 7.177 127.553 120.400 -0.039 0.000 2.348 965 D HA 0.036 4.667 4.640 -0.015 0.000 0.259 965 D C 0.583 176.903 176.300 0.034 0.000 1.296 965 D CA 0.177 54.198 54.000 0.035 0.000 0.931 965 D CB 0.410 41.287 40.800 0.130 0.000 1.067 965 D HN 0.363 nan 8.370 nan 0.000 0.503 966 R N 2.789 123.289 120.500 0.001 0.000 2.466 966 R HA 0.087 4.418 4.340 -0.015 0.000 0.279 966 R C 0.398 176.690 176.300 -0.014 0.000 0.976 966 R CA -0.538 55.574 56.100 0.021 0.000 1.081 966 R CB 0.021 30.320 30.300 -0.003 0.000 1.215 966 R HN 0.270 nan 8.270 nan 0.000 0.546 967 N N 2.255 120.910 118.700 -0.075 0.000 2.427 967 N HA -0.056 4.675 4.740 -0.015 0.000 0.269 967 N C 0.988 176.425 175.510 -0.122 0.000 1.235 967 N CA 0.219 53.139 53.050 -0.217 0.000 0.934 967 N CB 0.641 38.737 38.487 -0.651 0.000 1.121 967 N HN 0.236 nan 8.380 nan 0.000 0.480 968 I N 3.132 123.655 120.570 -0.078 0.000 2.361 968 I HA -0.278 3.883 4.170 -0.015 0.000 0.251 968 I C 1.915 178.025 176.117 -0.013 0.000 1.133 968 I CA 1.370 62.652 61.300 -0.031 0.000 1.413 968 I CB -0.019 37.955 38.000 -0.044 0.000 1.073 968 I HN 0.681 nan 8.210 nan 0.000 0.424 969 T N -3.352 111.180 114.554 -0.037 0.000 3.035 969 T HA -0.176 4.165 4.350 -0.015 0.000 0.268 969 T C 1.436 176.248 174.700 0.185 0.000 1.109 969 T CA 1.128 63.252 62.100 0.040 0.000 1.119 969 T CB -0.782 68.099 68.868 0.022 0.000 0.900 969 T HN 0.563 nan 8.240 nan 0.000 0.503 970 H N -0.082 119.016 119.070 0.047 0.000 2.539 970 H HA 0.374 4.921 4.556 -0.015 0.000 0.267 970 H C 0.142 175.514 175.328 0.074 0.000 0.982 970 H CA -0.587 55.493 56.048 0.053 0.000 1.146 970 H CB 0.160 29.949 29.762 0.046 0.000 1.382 970 H HN 0.296 nan 8.280 nan 0.000 0.577 971 L N 2.542 123.889 121.223 0.206 0.000 2.313 971 L HA 0.090 4.421 4.340 -0.015 0.000 0.282 971 L C 0.126 177.139 176.870 0.237 0.000 1.092 971 L CA -0.183 54.773 54.840 0.194 0.000 0.831 971 L CB 1.092 43.245 42.059 0.156 0.000 1.159 971 L HN 0.204 nan 8.230 nan 0.000 0.442 972 Q N 4.463 124.351 119.800 0.147 0.000 2.332 972 Q HA 0.218 4.549 4.340 -0.015 0.000 0.263 972 Q C -0.626 175.457 176.000 0.137 0.000 0.979 972 Q CA 0.013 55.855 55.803 0.065 0.000 0.885 972 Q CB 0.829 29.516 28.738 -0.085 0.000 1.218 972 Q HN 0.543 nan 8.270 nan 0.000 0.405 973 H N -1.012 118.066 119.070 0.013 0.000 3.017 973 H HA 0.466 5.013 4.556 -0.015 0.000 0.346 973 H C -0.837 174.502 175.328 0.019 0.000 1.286 973 H CA -1.192 54.875 56.048 0.032 0.000 1.120 973 H CB 0.479 30.264 29.762 0.039 0.000 1.860 973 H HN 0.833 nan 8.280 nan 0.000 0.542 974 C N 0.373 119.727 119.300 0.090 0.000 2.345 974 C HA 0.685 5.136 4.460 -0.015 0.000 0.370 974 C C 1.511 176.555 174.990 0.090 0.000 1.209 974 C CA 0.149 59.181 59.018 0.023 0.000 2.133 974 C CB 0.918 28.685 27.740 0.045 0.000 2.293 974 C HN 0.933 nan 8.230 nan 0.000 0.544 975 T N -2.421 112.160 114.554 0.045 0.000 3.129 975 T HA 0.208 4.549 4.350 -0.015 0.000 0.267 975 T C 0.359 175.099 174.700 0.065 0.000 1.018 975 T CA -0.211 61.930 62.100 0.068 0.000 0.903 975 T CB -1.157 67.731 68.868 0.033 0.000 1.067 975 T HN 0.838 nan 8.240 nan 0.000 0.549 976 C N 2.732 122.071 119.300 0.065 0.000 2.611 976 C HA 0.300 4.751 4.460 -0.015 0.000 0.416 976 C C 1.968 177.010 174.990 0.087 0.000 1.366 976 C CA -0.471 58.584 59.018 0.062 0.000 1.761 976 C CB -0.300 27.476 27.740 0.060 0.000 2.619 976 C HN 0.615 nan 8.230 nan 0.000 0.606 977 V N -0.160 119.796 119.914 0.070 0.000 3.319 977 V HA 0.202 4.313 4.120 -0.015 0.000 0.317 977 V C 0.563 176.680 176.094 0.038 0.000 1.411 977 V CA 0.194 62.547 62.300 0.087 0.000 1.112 977 V CB -0.747 31.127 31.823 0.084 0.000 1.031 977 V HN 0.893 nan 8.190 nan 0.000 0.448 978 D N 1.310 121.722 120.400 0.021 0.000 2.481 978 D HA 0.100 4.730 4.640 -0.015 0.000 0.283 978 D C 0.661 176.956 176.300 -0.008 0.000 1.192 978 D CA 0.379 54.369 54.000 -0.016 0.000 1.100 978 D CB -0.059 40.733 40.800 -0.013 0.000 1.166 978 D HN 0.260 nan 8.370 nan 0.000 0.584 979 D N -1.612 118.779 120.400 -0.015 0.000 2.336 979 D HA 0.036 4.667 4.640 -0.015 0.000 0.228 979 D C 0.161 176.484 176.300 0.039 0.000 1.120 979 D CA -0.660 53.344 54.000 0.006 0.000 0.839 979 D CB -1.221 39.571 40.800 -0.014 0.000 0.932 979 D HN 0.421 nan 8.370 nan 0.000 0.509 980 C N 0.750 120.075 119.300 0.041 0.000 4.356 980 C HA -0.164 4.287 4.460 -0.015 0.000 0.296 980 C C 1.933 176.944 174.990 0.035 0.000 1.424 980 C CA 0.833 59.878 59.018 0.046 0.000 2.000 980 C CB -3.265 24.519 27.740 0.073 0.000 1.262 980 C HN 0.606 nan 8.230 nan 0.000 0.789 981 S N -0.792 114.920 115.700 0.021 0.000 2.558 981 S HA 0.195 4.656 4.470 -0.015 0.000 0.217 981 S C 0.666 175.263 174.600 -0.005 0.000 0.975 981 S CA 0.617 58.825 58.200 0.013 0.000 0.912 981 S CB 0.063 63.270 63.200 0.011 0.000 0.776 981 S HN 1.244 nan 8.310 nan 0.000 0.526 982 S N 1.792 117.487 115.700 -0.008 0.000 2.610 982 S HA 0.374 4.835 4.470 -0.015 0.000 0.273 982 S C 1.096 175.676 174.600 -0.033 0.000 1.274 982 S CA -0.048 58.140 58.200 -0.019 0.000 1.023 982 S CB 1.354 64.546 63.200 -0.014 0.000 0.962 982 S HN 0.421 nan 8.310 nan 0.000 0.523 983 S N 1.311 116.984 115.700 -0.045 0.000 2.555 983 S HA -0.087 4.374 4.470 -0.015 0.000 0.230 983 S C 1.176 175.744 174.600 -0.053 0.000 0.978 983 S CA 0.925 59.087 58.200 -0.062 0.000 0.934 983 S CB -0.820 62.340 63.200 -0.068 0.000 0.766 983 S HN 0.832 nan 8.310 nan 0.000 0.533 984 N N 0.571 119.248 118.700 -0.037 0.000 2.412 984 N HA 0.072 4.803 4.740 -0.015 0.000 0.184 984 N C 0.184 175.676 175.510 -0.030 0.000 1.101 984 N CA -0.046 52.984 53.050 -0.033 0.000 0.881 984 N CB -0.167 38.306 38.487 -0.024 0.000 0.969 984 N HN 0.508 nan 8.380 nan 0.000 0.459 985 C N 1.171 120.456 119.300 -0.024 0.000 2.601 985 C HA 0.037 4.488 4.460 -0.015 0.000 0.405 985 C C 2.025 176.998 174.990 -0.029 0.000 1.441 985 C CA -0.687 58.324 59.018 -0.013 0.000 1.555 985 C CB -1.437 26.305 27.740 0.003 0.000 2.450 985 C HN 0.508 nan 8.230 nan 0.000 0.614 986 L N 6.750 127.952 121.223 -0.036 0.000 2.093 986 L HA -0.005 4.326 4.340 -0.015 0.000 0.208 986 L C 2.349 179.183 176.870 -0.059 0.000 1.085 986 L CA 2.039 56.840 54.840 -0.065 0.000 0.755 986 L CB -0.802 41.199 42.059 -0.097 0.000 0.904 986 L HN 0.894 nan 8.230 nan 0.000 0.435 987 C N -0.068 119.226 119.300 -0.010 0.000 2.413 987 C HA -0.087 4.364 4.460 -0.015 0.000 0.276 987 C C 2.786 177.807 174.990 0.051 0.000 1.248 987 C CA 0.641 59.685 59.018 0.043 0.000 1.742 987 C CB -2.085 25.722 27.740 0.110 0.000 2.017 987 C HN 0.738 nan 8.230 nan 0.000 0.481 988 G N -0.204 108.605 108.800 0.015 0.000 2.421 988 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.216 988 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.216 988 G C 1.540 176.403 174.900 -0.062 0.000 1.171 988 G CA 0.650 45.730 45.100 -0.032 0.000 0.775 988 G HN 0.698 nan 8.290 nan 0.000 0.543 989 Q N -0.209 119.550 119.800 -0.069 0.000 2.181 989 Q HA 0.012 4.343 4.340 -0.015 0.000 0.205 989 Q C 2.577 178.536 176.000 -0.068 0.000 0.980 989 Q CA 0.798 56.556 55.803 -0.075 0.000 0.862 989 Q CB -0.254 28.437 28.738 -0.079 0.000 0.905 989 Q HN 0.451 nan 8.270 nan 0.000 0.429 990 L N -0.058 121.105 121.223 -0.101 0.000 2.201 990 L HA -0.103 4.228 4.340 -0.015 0.000 0.212 990 L C 1.697 178.582 176.870 0.024 0.000 1.105 990 L CA 0.660 55.380 54.840 -0.199 0.000 0.775 990 L CB -0.027 41.697 42.059 -0.559 0.000 0.913 990 L HN 0.055 nan 8.230 nan 0.000 0.440 991 S N -0.729 115.068 115.700 0.162 0.000 2.634 991 S HA 0.270 4.731 4.470 -0.015 0.000 0.221 991 S C 1.584 176.375 174.600 0.318 0.000 0.952 991 S CA 0.658 59.057 58.200 0.331 0.000 0.930 991 S CB 0.029 63.416 63.200 0.311 0.000 0.780 991 S HN 0.425 nan 8.310 nan 0.000 0.498 992 I N 0.134 120.794 120.570 0.150 0.000 4.538 992 I HA -0.321 3.840 4.170 -0.015 0.000 0.053 992 I C 0.507 176.557 176.117 -0.112 0.000 0.613 992 I CA 1.909 63.259 61.300 0.083 0.000 0.944 992 I CB -1.554 36.604 38.000 0.263 0.000 0.852 992 I HN 0.624 nan 8.210 nan 0.000 0.162 993 R N -0.207 120.084 120.500 -0.348 0.000 2.734 993 R HA 0.714 5.045 4.340 -0.015 0.000 0.271 993 R C -0.129 175.773 176.300 -0.663 0.000 1.021 993 R CA 0.122 55.912 56.100 -0.516 0.000 0.893 993 R CB 1.322 31.209 30.300 -0.689 0.000 1.244 993 R HN 1.787 nan 8.270 nan 0.000 0.464 994 C N 1.301 120.340 119.300 -0.434 0.000 2.648 994 C HA 0.260 4.710 4.460 -0.015 0.000 0.419 994 C C 0.372 175.065 174.990 -0.496 0.000 1.352 994 C CA -0.388 58.427 59.018 -0.338 0.000 1.816 994 C CB -0.982 26.687 27.740 -0.118 0.000 2.598 994 C HN 0.873 nan 8.230 nan 0.000 0.598 995 W N 2.854 124.011 121.300 -0.239 0.000 3.278 995 W HA 0.293 4.946 4.660 -0.012 0.000 0.308 995 W C 0.203 176.634 176.519 -0.147 0.000 1.253 995 W CA -0.604 56.650 57.345 -0.152 0.000 1.759 995 W CB -0.231 29.207 29.460 -0.037 0.000 1.093 995 W HN 0.673 nan 8.180 nan 0.000 0.648 996 Y N 2.464 122.845 120.300 0.136 0.000 2.327 996 Y HA 0.114 4.655 4.550 -0.016 0.000 0.336 996 Y C 1.066 177.004 175.900 0.064 0.000 1.035 996 Y CA -1.632 56.519 58.100 0.084 0.000 1.165 996 Y CB 0.468 38.974 38.460 0.077 0.000 1.181 996 Y HN -0.071 nan 8.280 nan 0.000 0.494 997 D N 2.010 122.548 120.400 0.230 0.000 2.380 997 D HA 0.084 4.715 4.640 -0.015 0.000 0.254 997 D C 1.268 177.639 176.300 0.119 0.000 1.288 997 D CA -0.060 54.025 54.000 0.142 0.000 1.008 997 D CB 0.479 41.350 40.800 0.119 0.000 1.099 997 D HN 0.489 nan 8.370 nan 0.000 0.537 998 K N -0.544 119.904 120.400 0.080 0.000 2.360 998 K HA -0.093 4.218 4.320 -0.015 0.000 0.201 998 K C 1.237 177.868 176.600 0.052 0.000 1.046 998 K CA 1.773 58.096 56.287 0.059 0.000 0.945 998 K CB -0.746 31.778 32.500 0.041 0.000 0.750 998 K HN 0.558 nan 8.250 nan 0.000 0.464 999 D N -1.560 118.877 120.400 0.062 0.000 2.369 999 D HA 0.169 4.800 4.640 -0.015 0.000 0.211 999 D C 1.002 177.329 176.300 0.045 0.000 1.077 999 D CA 0.806 54.836 54.000 0.050 0.000 0.842 999 D CB 0.749 41.582 40.800 0.055 0.000 0.947 999 D HN 0.541 nan 8.370 nan 0.000 0.509 1000 G N 1.750 110.579 108.800 0.048 0.000 2.141 1000 G HA2 -0.272 3.679 3.960 -0.015 0.000 0.231 1000 G HA3 -0.272 3.679 3.960 -0.015 0.000 0.231 1000 G C 0.280 175.228 174.900 0.079 0.000 0.984 1000 G CA -0.390 44.699 45.100 -0.018 0.000 0.660 1000 G HN 0.240 nan 8.290 nan 0.000 0.525 1001 R N -0.325 120.269 120.500 0.157 0.000 2.540 1001 R HA 0.637 4.968 4.340 -0.015 0.000 0.287 1001 R C 0.753 177.182 176.300 0.214 0.000 0.980 1001 R CA -0.885 55.337 56.100 0.205 0.000 0.966 1001 R CB 1.167 31.557 30.300 0.151 0.000 1.106 1001 R HN 0.206 nan 8.270 nan 0.000 0.480 1002 L N 3.516 124.808 121.223 0.115 0.000 2.485 1002 L HA 0.076 4.407 4.340 -0.015 0.000 0.275 1002 L C 0.455 177.376 176.870 0.085 0.000 1.207 1002 L CA -0.025 54.779 54.840 -0.060 0.000 0.855 1002 L CB 0.031 41.746 42.059 -0.574 0.000 1.114 1002 L HN 0.345 nan 8.230 nan 0.000 0.485 1003 L N 2.651 124.000 121.223 0.211 0.000 2.461 1003 L HA 0.006 4.336 4.340 -0.015 0.000 0.272 1003 L C 1.772 178.778 176.870 0.227 0.000 1.197 1003 L CA 0.063 55.051 54.840 0.247 0.000 0.836 1003 L CB 0.286 42.555 42.059 0.350 0.000 1.105 1003 L HN 0.857 nan 8.230 nan 0.000 0.477 1004 Q N 2.308 122.211 119.800 0.171 0.000 2.197 1004 Q HA -0.212 4.119 4.340 -0.015 0.000 0.207 1004 Q C 1.718 177.812 176.000 0.156 0.000 0.984 1004 Q CA 2.155 58.043 55.803 0.142 0.000 0.869 1004 Q CB -0.852 27.950 28.738 0.107 0.000 0.906 1004 Q HN 0.842 nan 8.270 nan 0.000 0.426 1005 E N -0.742 119.574 120.200 0.194 0.000 2.347 1005 E HA 0.138 4.479 4.350 -0.015 0.000 0.196 1005 E C 0.195 176.867 176.600 0.121 0.000 1.008 1005 E CA -0.174 56.333 56.400 0.179 0.000 0.852 1005 E CB -0.337 29.509 29.700 0.243 0.000 0.783 1005 E HN 0.687 nan 8.360 nan 0.000 0.505 1006 F N 2.583 122.511 119.950 -0.037 0.000 2.604 1006 F HA -0.112 4.404 4.527 -0.017 0.000 0.393 1006 F C 0.714 176.326 175.800 -0.314 0.000 1.043 1006 F CA -0.130 57.654 58.000 -0.359 0.000 1.227 1006 F CB 0.311 39.140 39.000 -0.285 0.000 1.016 1006 F HN -0.112 nan 8.300 nan 0.000 0.556 1007 N N 5.369 123.468 118.700 -1.001 0.000 2.406 1007 N HA 0.012 4.743 4.740 -0.015 0.000 0.269 1007 N C 0.817 176.044 175.510 -0.472 0.000 1.210 1007 N CA 0.749 53.430 53.050 -0.616 0.000 0.966 1007 N CB 0.894 39.024 38.487 -0.596 0.000 1.293 1007 N HN 0.815 nan 8.380 nan 0.000 0.491 1008 K N 3.148 123.480 120.400 -0.114 0.000 2.296 1008 K HA 0.008 4.319 4.320 -0.015 0.000 0.200 1008 K C 2.097 178.712 176.600 0.025 0.000 1.048 1008 K CA 1.301 57.623 56.287 0.057 0.000 0.966 1008 K CB -1.160 31.412 32.500 0.119 0.000 0.754 1008 K HN 0.548 nan 8.250 nan 0.000 0.466 1009 I N 1.997 122.548 120.570 -0.031 0.000 2.162 1009 I HA 0.069 4.230 4.170 -0.015 0.000 0.238 1009 I C 1.417 177.524 176.117 -0.017 0.000 1.076 1009 I CA 1.498 62.794 61.300 -0.007 0.000 1.353 1009 I CB -0.393 37.597 38.000 -0.016 0.000 1.063 1009 I HN 0.653 nan 8.210 nan 0.000 0.408 1010 E N 1.581 121.733 120.200 -0.081 0.000 2.593 1010 E HA 0.452 4.793 4.350 -0.015 0.000 0.232 1010 E C -3.152 173.338 176.600 -0.184 0.000 1.026 1010 E CA -1.975 54.376 56.400 -0.082 0.000 0.772 1010 E CB 0.564 30.228 29.700 -0.061 0.000 1.310 1010 E HN 0.455 nan 8.360 nan 0.000 0.413 1011 P HA 0.093 nan 4.420 nan 0.000 0.268 1011 P C -2.175 174.987 177.300 -0.231 0.000 1.205 1011 P CA -0.664 62.251 63.100 -0.308 0.000 0.771 1011 P CB 0.063 31.765 31.700 0.003 0.000 0.858 1012 P HA 0.164 nan 4.420 nan 0.000 0.276 1012 P C -0.459 176.867 177.300 0.042 0.000 1.252 1012 P CA -0.273 62.765 63.100 -0.104 0.000 0.802 1012 P CB 0.739 32.384 31.700 -0.092 0.000 1.035 1013 L N 1.515 122.825 121.223 0.145 0.000 2.410 1013 L HA 0.216 4.547 4.340 -0.015 0.000 0.273 1013 L C 0.762 177.775 176.870 0.237 0.000 1.144 1013 L CA -0.109 54.840 54.840 0.183 0.000 0.863 1013 L CB -0.233 42.007 42.059 0.300 0.000 1.140 1013 L HN 0.236 nan 8.230 nan 0.000 0.463 1014 I N 3.526 124.166 120.570 0.116 0.000 2.353 1014 I HA 0.218 4.379 4.170 -0.015 0.000 0.293 1014 I C -0.563 175.596 176.117 0.069 0.000 0.992 1014 I CA -0.160 61.241 61.300 0.168 0.000 1.268 1014 I CB 1.053 39.117 38.000 0.107 0.000 1.387 1014 I HN 0.368 nan 8.210 nan 0.000 0.478 1015 F N 5.006 125.072 119.950 0.194 0.000 2.325 1015 F HA 0.318 4.837 4.527 -0.014 0.000 0.369 1015 F C 0.754 176.646 175.800 0.153 0.000 1.095 1015 F CA -0.602 57.513 58.000 0.193 0.000 1.082 1015 F CB 0.723 39.804 39.000 0.135 0.000 1.289 1015 F HN 0.440 nan 8.300 nan 0.000 0.462 1016 E N 1.579 121.934 120.200 0.258 0.000 2.392 1016 E HA 0.168 4.509 4.350 -0.015 0.000 0.256 1016 E C -0.268 176.456 176.600 0.206 0.000 1.145 1016 E CA -0.529 56.008 56.400 0.229 0.000 0.929 1016 E CB 0.931 30.733 29.700 0.170 0.000 0.998 1016 E HN 0.515 nan 8.360 nan 0.000 0.442 1017 C N 2.025 121.428 119.300 0.173 0.000 2.705 1017 C HA 0.139 4.589 4.460 -0.015 0.000 0.382 1017 C C 0.615 175.677 174.990 0.119 0.000 1.322 1017 C CA -0.273 58.833 59.018 0.147 0.000 2.290 1017 C CB -0.812 27.006 27.740 0.130 0.000 2.650 1017 C HN 0.840 nan 8.230 nan 0.000 0.695 1018 N N -0.089 118.676 118.700 0.109 0.000 3.204 1018 N HA 0.243 4.974 4.740 -0.015 0.000 0.285 1018 N C 0.162 175.701 175.510 0.047 0.000 1.536 1018 N CA -0.752 52.345 53.050 0.079 0.000 0.832 1018 N CB 0.303 38.851 38.487 0.101 0.000 1.645 1018 N HN 0.589 nan 8.380 nan 0.000 0.586 1019 Q N -1.110 118.703 119.800 0.021 0.000 2.437 1019 Q HA 0.063 4.394 4.340 -0.015 0.000 0.210 1019 Q C 0.810 176.779 176.000 -0.052 0.000 0.972 1019 Q CA 1.614 57.408 55.803 -0.015 0.000 0.903 1019 Q CB -0.367 28.360 28.738 -0.018 0.000 0.967 1019 Q HN 0.681 nan 8.270 nan 0.000 0.486 1020 A N 0.604 123.384 122.820 -0.066 0.000 2.081 1020 A HA 0.115 4.426 4.320 -0.015 0.000 0.214 1020 A C 1.041 178.495 177.584 -0.218 0.000 1.158 1020 A CA 0.019 51.918 52.037 -0.230 0.000 0.724 1020 A CB -0.186 18.600 19.000 -0.356 0.000 0.826 1020 A HN 0.467 nan 8.150 nan 0.000 0.463 1021 C N 1.421 120.736 119.300 0.024 0.000 2.665 1021 C HA 0.218 4.669 4.460 -0.015 0.000 0.416 1021 C C 2.332 177.373 174.990 0.085 0.000 1.305 1021 C CA 0.537 59.637 59.018 0.137 0.000 1.903 1021 C CB 0.240 28.064 27.740 0.140 0.000 2.704 1021 C HN 0.692 nan 8.230 nan 0.000 0.629 1022 S N 0.614 116.390 115.700 0.126 0.000 2.515 1022 S HA -0.053 4.408 4.470 -0.015 0.000 0.231 1022 S C 0.812 175.487 174.600 0.126 0.000 0.987 1022 S CA 0.414 58.673 58.200 0.098 0.000 0.936 1022 S CB -0.832 62.434 63.200 0.112 0.000 0.766 1022 S HN 0.933 nan 8.310 nan 0.000 0.528 1023 C N -0.321 119.070 119.300 0.151 0.000 2.553 1023 C HA 0.660 5.111 4.460 -0.015 0.000 0.345 1023 C C 0.533 175.687 174.990 0.273 0.000 1.369 1023 C CA -1.730 57.429 59.018 0.236 0.000 2.447 1023 C CB -1.071 26.778 27.740 0.182 0.000 2.358 1023 C HN 0.539 nan 8.230 nan 0.000 0.676 1024 W N -0.040 121.274 121.300 0.023 0.000 2.215 1024 W HA 0.544 5.195 4.660 -0.016 0.000 0.342 1024 W C 1.706 178.235 176.519 0.018 0.000 1.237 1024 W CA -0.434 56.922 57.345 0.017 0.000 1.283 1024 W CB 0.236 29.704 29.460 0.014 0.000 1.131 1024 W HN 0.746 nan 8.180 nan 0.000 0.606 1025 R N 2.061 122.672 120.500 0.185 0.000 2.249 1025 R HA -0.166 4.165 4.340 -0.015 0.000 0.230 1025 R C 1.088 177.462 176.300 0.124 0.000 1.121 1025 R CA 1.777 57.942 56.100 0.108 0.000 0.997 1025 R CB -0.715 29.613 30.300 0.047 0.000 0.867 1025 R HN 0.518 nan 8.270 nan 0.000 0.465 1026 N N -0.332 118.478 118.700 0.182 0.000 2.273 1026 N HA -0.008 4.723 4.740 -0.015 0.000 0.231 1026 N C 0.165 175.734 175.510 0.098 0.000 1.134 1026 N CA 0.174 53.296 53.050 0.121 0.000 0.856 1026 N CB -1.028 37.531 38.487 0.120 0.000 1.068 1026 N HN 0.305 nan 8.380 nan 0.000 0.510 1027 C N 0.556 119.928 119.300 0.119 0.000 2.705 1027 C HA 0.351 4.802 4.460 -0.015 0.000 0.348 1027 C C 1.623 176.657 174.990 0.073 0.000 1.386 1027 C CA -0.595 58.480 59.018 0.096 0.000 2.361 1027 C CB 0.740 28.551 27.740 0.119 0.000 2.486 1027 C HN 0.194 nan 8.230 nan 0.000 0.728 1028 K N 0.836 121.282 120.400 0.077 0.000 2.459 1028 K HA 0.014 4.325 4.320 -0.015 0.000 0.193 1028 K C 0.519 177.211 176.600 0.152 0.000 1.030 1028 K CA 0.718 57.057 56.287 0.086 0.000 1.026 1028 K CB -0.689 31.863 32.500 0.087 0.000 0.809 1028 K HN 0.742 nan 8.250 nan 0.000 0.504 1029 N N 1.301 120.104 118.700 0.171 0.000 2.671 1029 N HA 0.084 4.815 4.740 -0.015 0.000 0.303 1029 N C -0.534 175.100 175.510 0.207 0.000 1.351 1029 N CA -0.057 53.160 53.050 0.279 0.000 0.991 1029 N CB 0.111 38.732 38.487 0.222 0.000 1.307 1029 N HN -0.043 nan 8.380 nan 0.000 0.512 1030 R N -0.363 120.178 120.500 0.068 0.000 2.599 1030 R HA 0.187 4.517 4.340 -0.015 0.000 0.451 1030 R C 0.569 176.778 176.300 -0.151 0.000 0.988 1030 R CA -0.013 56.084 56.100 -0.005 0.000 1.085 1030 R CB 0.342 30.652 30.300 0.016 0.000 1.452 1030 R HN 0.023 nan 8.270 nan 0.000 0.596 1031 V N 0.101 119.804 119.914 -0.353 0.000 2.261 1031 V HA -0.223 3.888 4.120 -0.015 0.000 0.246 1031 V C 2.111 177.902 176.094 -0.505 0.000 1.047 1031 V CA 1.890 63.904 62.300 -0.477 0.000 1.015 1031 V CB -0.044 31.264 31.823 -0.859 0.000 0.642 1031 V HN 0.142 nan 8.190 nan 0.000 0.446 1032 V N 1.042 120.630 119.914 -0.543 0.000 2.358 1032 V HA -0.271 3.840 4.120 -0.015 0.000 0.246 1032 V C 2.548 178.336 176.094 -0.510 0.000 1.047 1032 V CA 2.142 63.904 62.300 -0.897 0.000 1.035 1032 V CB -0.915 30.554 31.823 -0.589 0.000 0.658 1032 V HN 0.815 nan 8.190 nan 0.000 0.452 1033 Q N -0.130 119.512 119.800 -0.262 0.000 2.437 1033 Q HA -0.117 4.214 4.340 -0.015 0.000 0.210 1033 Q C 1.832 177.770 176.000 -0.103 0.000 0.972 1033 Q CA 1.740 57.458 55.803 -0.142 0.000 0.903 1033 Q CB -0.327 28.366 28.738 -0.074 0.000 0.967 1033 Q HN 0.535 nan 8.270 nan 0.000 0.486 1034 S N 0.139 115.761 115.700 -0.131 0.000 2.558 1034 S HA 0.287 4.748 4.470 -0.015 0.000 0.217 1034 S C 0.824 175.419 174.600 -0.009 0.000 0.975 1034 S CA 0.384 58.548 58.200 -0.060 0.000 0.912 1034 S CB 0.198 63.363 63.200 -0.058 0.000 0.776 1034 S HN 0.817 nan 8.310 nan 0.000 0.526 1035 G N 1.606 110.402 108.800 -0.006 0.000 2.681 1035 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.220 1035 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.220 1035 G C -0.462 174.626 174.900 0.312 0.000 1.353 1035 G CA -0.714 44.482 45.100 0.160 0.000 0.872 1035 G HN 0.326 nan 8.290 nan 0.000 0.557 1036 I N 1.407 122.119 120.570 0.236 0.000 2.556 1036 I HA 0.190 4.351 4.170 -0.015 0.000 0.284 1036 I C 1.216 177.385 176.117 0.087 0.000 1.114 1036 I CA -0.077 61.302 61.300 0.131 0.000 1.418 1036 I CB 1.022 39.053 38.000 0.053 0.000 1.394 1036 I HN 0.473 nan 8.210 nan 0.000 0.552 1037 K N 4.763 125.200 120.400 0.061 0.000 2.436 1037 K HA 0.159 4.470 4.320 -0.015 0.000 0.198 1037 K C 0.246 176.852 176.600 0.010 0.000 1.174 1037 K CA 0.334 56.645 56.287 0.040 0.000 0.951 1037 K CB 0.246 32.779 32.500 0.055 0.000 1.040 1037 K HN 0.567 nan 8.250 nan 0.000 0.536 1038 V N 1.284 121.187 119.914 -0.018 0.000 2.881 1038 V HA 0.361 4.472 4.120 -0.015 0.000 0.303 1038 V C 0.048 176.130 176.094 -0.020 0.000 1.070 1038 V CA -0.902 61.384 62.300 -0.024 0.000 1.074 1038 V CB 0.730 32.526 31.823 -0.044 0.000 1.012 1038 V HN 0.021 nan 8.190 nan 0.000 0.482 1039 R N 4.068 124.559 120.500 -0.015 0.000 2.248 1039 R HA 0.575 4.906 4.340 -0.015 0.000 0.328 1039 R C -0.607 175.684 176.300 -0.015 0.000 1.067 1039 R CA -0.101 55.992 56.100 -0.012 0.000 0.924 1039 R CB 0.404 30.697 30.300 -0.011 0.000 1.013 1039 R HN 0.774 nan 8.270 nan 0.000 0.454 1040 L N 1.448 122.667 121.223 -0.007 0.000 2.313 1040 L HA 0.517 4.848 4.340 -0.015 0.000 0.268 1040 L C 0.112 176.991 176.870 0.015 0.000 1.010 1040 L CA -0.838 54.004 54.840 0.004 0.000 0.814 1040 L CB 1.674 43.743 42.059 0.017 0.000 1.304 1040 L HN 0.386 nan 8.230 nan 0.000 0.441 1041 Q N 1.496 121.316 119.800 0.033 0.000 2.289 1041 Q HA 0.390 4.720 4.340 -0.015 0.000 0.270 1041 Q C -1.819 174.260 176.000 0.132 0.000 1.038 1041 Q CA -0.869 54.965 55.803 0.052 0.000 0.812 1041 Q CB 2.790 31.540 28.738 0.020 0.000 1.300 1041 Q HN 0.496 nan 8.270 nan 0.000 0.427 1042 L N 5.743 127.021 121.223 0.092 0.000 2.313 1042 L HA 0.432 4.763 4.340 -0.015 0.000 0.282 1042 L C -1.475 175.531 176.870 0.228 0.000 1.092 1042 L CA 0.167 55.049 54.840 0.070 0.000 0.831 1042 L CB 0.136 42.064 42.059 -0.219 0.000 1.159 1042 L HN 0.600 nan 8.230 nan 0.000 0.442 1043 Y N 2.719 123.113 120.300 0.156 0.000 2.615 1043 Y HA 0.738 5.280 4.550 -0.015 0.000 0.341 1043 Y C -0.766 175.314 175.900 0.300 0.000 1.089 1043 Y CA -1.593 56.643 58.100 0.226 0.000 1.049 1043 Y CB 0.933 39.454 38.460 0.101 0.000 1.296 1043 Y HN 0.584 nan 8.280 nan 0.000 0.470 1044 R N 2.297 122.781 120.500 -0.026 0.000 2.234 1044 R HA 0.375 4.706 4.340 -0.015 0.000 0.324 1044 R C -0.255 175.773 176.300 -0.453 0.000 1.054 1044 R CA 0.091 55.903 56.100 -0.481 0.000 0.912 1044 R CB 0.608 30.570 30.300 -0.564 0.000 1.030 1044 R HN 0.947 nan 8.270 nan 0.000 0.455 1045 T N 0.860 115.075 114.554 -0.564 0.000 2.788 1045 T HA 0.419 4.760 4.350 -0.015 0.000 0.280 1045 T C 1.257 175.844 174.700 -0.188 0.000 0.984 1045 T CA -0.198 61.699 62.100 -0.339 0.000 0.972 1045 T CB 1.403 70.095 68.868 -0.293 0.000 1.039 1045 T HN 0.529 nan 8.240 nan 0.000 0.530 1046 A N 0.673 123.442 122.820 -0.084 0.000 1.872 1046 A HA 0.131 4.442 4.320 -0.015 0.000 0.214 1046 A C 2.070 179.604 177.584 -0.084 0.000 1.187 1046 A CA 0.860 52.855 52.037 -0.069 0.000 0.614 1046 A CB -0.424 18.562 19.000 -0.023 0.000 0.826 1046 A HN 0.851 nan 8.150 nan 0.000 0.442 1047 K N -2.070 118.287 120.400 -0.072 0.000 2.438 1047 K HA 0.430 4.741 4.320 -0.015 0.000 0.206 1047 K C 0.173 176.734 176.600 -0.065 0.000 1.081 1047 K CA 0.016 56.270 56.287 -0.055 0.000 1.053 1047 K CB 0.711 33.201 32.500 -0.016 0.000 0.908 1047 K HN 0.349 nan 8.250 nan 0.000 0.556 1048 M N 0.273 119.812 119.600 -0.101 0.000 2.625 1048 M HA 0.164 4.635 4.480 -0.015 0.000 0.396 1048 M C 0.384 176.604 176.300 -0.133 0.000 1.174 1048 M CA -0.207 55.039 55.300 -0.090 0.000 0.898 1048 M CB 1.533 34.105 32.600 -0.046 0.000 1.450 1048 M HN 0.313 nan 8.290 nan 0.000 0.522 1049 G N 1.277 109.952 108.800 -0.209 0.000 2.574 1049 G HA2 -0.283 3.667 3.960 -0.015 0.000 0.286 1049 G HA3 -0.283 3.667 3.960 -0.015 0.000 0.286 1049 G C -0.781 173.892 174.900 -0.379 0.000 1.212 1049 G CA -0.230 44.684 45.100 -0.309 0.000 0.979 1049 G HN 0.523 nan 8.290 nan 0.000 0.557 1050 W N 1.016 122.266 121.300 -0.085 0.000 2.202 1050 W HA 0.544 5.196 4.660 -0.014 0.000 0.332 1050 W C 0.861 177.294 176.519 -0.144 0.000 1.263 1050 W CA 0.532 57.781 57.345 -0.159 0.000 1.223 1050 W CB 1.177 30.560 29.460 -0.128 0.000 1.128 1050 W HN 0.927 nan 8.180 nan 0.000 0.573 1051 G N -0.074 108.695 108.800 -0.051 0.000 2.866 1051 G HA2 0.688 4.639 3.960 -0.015 0.000 0.289 1051 G HA3 0.688 4.639 3.960 -0.015 0.000 0.289 1051 G C -2.018 173.003 174.900 0.202 0.000 1.396 1051 G CA -0.881 44.221 45.100 0.004 0.000 0.848 1051 G HN 0.296 nan 8.290 nan 0.000 0.515 1052 V N 0.371 120.487 119.914 0.338 0.000 2.588 1052 V HA 0.720 4.831 4.120 -0.015 0.000 0.304 1052 V C -0.038 176.246 176.094 0.317 0.000 1.042 1052 V CA -0.836 61.665 62.300 0.336 0.000 0.877 1052 V CB 1.440 33.388 31.823 0.208 0.000 0.996 1052 V HN 1.058 nan 8.190 nan 0.000 0.425 1053 R N 3.265 123.872 120.500 0.178 0.000 2.888 1053 R HA 0.931 5.262 4.340 -0.015 0.000 0.266 1053 R C -0.529 175.746 176.300 -0.043 0.000 1.020 1053 R CA -0.746 55.336 56.100 -0.031 0.000 0.963 1053 R CB 2.079 32.156 30.300 -0.372 0.000 1.197 1053 R HN 0.701 nan 8.270 nan 0.000 0.481 1054 A N 2.054 124.841 122.820 -0.055 0.000 2.366 1054 A HA 0.328 4.638 4.320 -0.015 0.000 0.272 1054 A C 0.475 178.024 177.584 -0.059 0.000 1.135 1054 A CA -0.750 51.260 52.037 -0.044 0.000 0.804 1054 A CB 0.141 19.122 19.000 -0.032 0.000 1.064 1054 A HN 0.762 nan 8.150 nan 0.000 0.499 1055 L N 1.566 122.763 121.223 -0.043 0.000 2.685 1055 L HA 0.169 4.500 4.340 -0.015 0.000 0.233 1055 L C 0.703 177.555 176.870 -0.029 0.000 1.173 1055 L CA 0.122 54.938 54.840 -0.041 0.000 0.961 1055 L CB -0.731 41.309 42.059 -0.032 0.000 1.217 1055 L HN 0.960 nan 8.230 nan 0.000 0.478 1056 Q N -1.597 118.188 119.800 -0.025 0.000 2.575 1056 Q HA 0.357 4.688 4.340 -0.015 0.000 0.290 1056 Q C -0.688 175.305 176.000 -0.012 0.000 0.963 1056 Q CA -0.947 54.847 55.803 -0.015 0.000 0.783 1056 Q CB 1.117 29.849 28.738 -0.010 0.000 1.467 1056 Q HN 0.042 nan 8.270 nan 0.000 0.402 1057 T N -0.305 114.246 114.554 -0.005 0.000 2.930 1057 T HA 0.545 4.886 4.350 -0.015 0.000 0.306 1057 T C 0.147 174.851 174.700 0.007 0.000 1.045 1057 T CA -0.258 61.843 62.100 0.002 0.000 1.134 1057 T CB 0.079 68.951 68.868 0.007 0.000 0.961 1057 T HN 0.463 nan 8.240 nan 0.000 0.545 1058 I N 3.895 124.473 120.570 0.013 0.000 2.468 1058 I HA 0.322 4.483 4.170 -0.015 0.000 0.284 1058 I C -2.505 173.633 176.117 0.036 0.000 1.038 1058 I CA -2.785 58.527 61.300 0.021 0.000 1.083 1058 I CB 2.306 40.314 38.000 0.013 0.000 1.223 1058 I HN 0.421 nan 8.210 nan 0.000 0.443 1059 P HA 0.012 nan 4.420 nan 0.000 0.272 1059 P C -0.610 176.734 177.300 0.073 0.000 1.223 1059 P CA -0.349 62.783 63.100 0.054 0.000 0.784 1059 P CB 0.488 32.221 31.700 0.056 0.000 0.923 1060 Q N 1.361 121.206 119.800 0.075 0.000 2.368 1060 Q HA 0.116 4.447 4.340 -0.015 0.000 0.331 1060 Q C 0.987 177.054 176.000 0.111 0.000 1.086 1060 Q CA 1.515 57.372 55.803 0.091 0.000 1.031 1060 Q CB -0.707 28.080 28.738 0.081 0.000 1.125 1060 Q HN 0.843 nan 8.270 nan 0.000 0.389 1061 G N 2.642 111.525 108.800 0.139 0.000 2.157 1061 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.239 1061 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.239 1061 G C -0.030 175.055 174.900 0.308 0.000 0.982 1061 G CA 0.107 45.300 45.100 0.156 0.000 0.650 1061 G HN 0.651 nan 8.290 nan 0.000 0.527 1062 T N 1.143 115.858 114.554 0.269 0.000 2.856 1062 T HA 0.492 4.833 4.350 -0.015 0.000 0.292 1062 T C 0.002 174.841 174.700 0.231 0.000 0.980 1062 T CA -0.264 61.980 62.100 0.240 0.000 1.091 1062 T CB 1.288 70.224 68.868 0.113 0.000 0.936 1062 T HN 0.523 nan 8.240 nan 0.000 0.503 1063 F N 4.518 124.447 119.950 -0.036 0.000 2.538 1063 F HA 0.231 4.750 4.527 -0.013 0.000 0.371 1063 F C 0.496 176.140 175.800 -0.261 0.000 1.087 1063 F CA -0.671 57.014 58.000 -0.525 0.000 1.250 1063 F CB 0.153 38.828 39.000 -0.542 0.000 1.110 1063 F HN 0.382 nan 8.300 nan 0.000 0.570 1064 I N 4.391 124.270 120.570 -1.151 0.000 3.196 1064 I HA 0.118 4.279 4.170 -0.015 0.000 0.248 1064 I C 0.588 176.082 176.117 -1.038 0.000 1.105 1064 I CA 0.903 61.743 61.300 -0.766 0.000 1.482 1064 I CB -0.687 37.106 38.000 -0.345 0.000 1.400 1064 I HN 0.742 nan 8.210 nan 0.000 0.464 1065 C N -0.769 117.890 119.300 -1.068 0.000 3.275 1065 C HA 0.583 5.034 4.460 -0.015 0.000 0.340 1065 C C -0.398 174.515 174.990 -0.128 0.000 1.366 1065 C CA -0.969 57.715 59.018 -0.557 0.000 1.227 1065 C CB 1.884 29.538 27.740 -0.144 0.000 1.512 1065 C HN 0.469 nan 8.230 nan 0.000 0.461 1066 E N -0.300 119.971 120.200 0.119 0.000 2.242 1066 E HA 0.418 4.759 4.350 -0.015 0.000 0.275 1066 E C -1.683 174.934 176.600 0.027 0.000 1.002 1066 E CA -0.498 55.951 56.400 0.081 0.000 0.841 1066 E CB 1.215 30.968 29.700 0.089 0.000 1.109 1066 E HN 0.709 nan 8.360 nan 0.000 0.394 1067 Y N 4.082 124.242 120.300 -0.232 0.000 2.556 1067 Y HA 0.272 4.810 4.550 -0.019 0.000 0.352 1067 Y C -1.061 174.743 175.900 -0.160 0.000 1.006 1067 Y CA -0.261 57.739 58.100 -0.167 0.000 1.277 1067 Y CB 0.392 38.595 38.460 -0.429 0.000 1.136 1067 Y HN 0.178 nan 8.280 nan 0.000 0.523 1068 V N 5.894 125.631 119.914 -0.295 0.000 2.513 1068 V HA 0.883 4.994 4.120 -0.015 0.000 0.299 1068 V C 0.300 176.264 176.094 -0.216 0.000 1.035 1068 V CA 0.210 62.398 62.300 -0.188 0.000 0.889 1068 V CB 1.172 32.891 31.823 -0.174 0.000 0.988 1068 V HN 0.948 nan 8.190 nan 0.000 0.440 1069 G N 3.198 111.954 108.800 -0.072 0.000 2.450 1069 G HA2 0.299 4.250 3.960 -0.015 0.000 0.273 1069 G HA3 0.299 4.250 3.960 -0.015 0.000 0.273 1069 G C -1.193 173.721 174.900 0.024 0.000 1.221 1069 G CA -0.536 44.553 45.100 -0.018 0.000 0.900 1069 G HN 0.591 nan 8.290 nan 0.000 0.483 1070 E N 0.504 120.759 120.200 0.091 0.000 2.223 1070 E HA 0.381 4.722 4.350 -0.015 0.000 0.282 1070 E C -0.226 176.433 176.600 0.098 0.000 1.046 1070 E CA -0.343 56.097 56.400 0.066 0.000 0.857 1070 E CB 0.448 30.252 29.700 0.173 0.000 1.055 1070 E HN 0.306 nan 8.360 nan 0.000 0.409 1071 L N 7.288 128.536 121.223 0.042 0.000 2.361 1071 L HA 0.318 4.649 4.340 -0.015 0.000 0.278 1071 L C 0.320 177.299 176.870 0.181 0.000 1.113 1071 L CA -0.160 54.747 54.840 0.111 0.000 0.849 1071 L CB 0.002 42.009 42.059 -0.086 0.000 1.155 1071 L HN 0.518 nan 8.230 nan 0.000 0.452 1072 I N -0.115 120.626 120.570 0.285 0.000 2.969 1072 I HA 0.587 4.748 4.170 -0.015 0.000 0.307 1072 I C 0.121 176.408 176.117 0.282 0.000 1.149 1072 I CA -0.766 60.682 61.300 0.248 0.000 1.008 1072 I CB 2.298 40.400 38.000 0.171 0.000 1.232 1072 I HN 0.541 nan 8.210 nan 0.000 0.435 1073 S N 1.173 116.964 115.700 0.151 0.000 2.600 1073 S HA 0.088 4.549 4.470 -0.015 0.000 0.265 1073 S C 0.657 175.193 174.600 -0.107 0.000 1.325 1073 S CA 0.095 58.239 58.200 -0.094 0.000 1.002 1073 S CB 1.366 64.502 63.200 -0.106 0.000 0.921 1073 S HN 0.842 nan 8.310 nan 0.000 0.554 1074 D N 1.407 121.665 120.400 -0.236 0.000 2.104 1074 D HA -0.141 4.490 4.640 -0.015 0.000 0.194 1074 D C 2.095 178.353 176.300 -0.070 0.000 0.994 1074 D CA 1.963 55.886 54.000 -0.129 0.000 0.830 1074 D CB -0.737 39.966 40.800 -0.161 0.000 0.959 1074 D HN 0.698 nan 8.370 nan 0.000 0.452 1075 A N 0.219 122.992 122.820 -0.079 0.000 1.908 1075 A HA -0.203 4.108 4.320 -0.015 0.000 0.218 1075 A C 2.187 179.765 177.584 -0.009 0.000 1.181 1075 A CA 2.130 54.144 52.037 -0.038 0.000 0.627 1075 A CB -0.754 18.224 19.000 -0.037 0.000 0.818 1075 A HN 0.308 nan 8.150 nan 0.000 0.445 1076 E N 0.285 120.487 120.200 0.003 0.000 2.047 1076 E HA -0.038 4.303 4.350 -0.015 0.000 0.191 1076 E C 2.009 178.636 176.600 0.045 0.000 0.987 1076 E CA 1.634 58.053 56.400 0.033 0.000 0.799 1076 E CB -0.547 29.185 29.700 0.054 0.000 0.752 1076 E HN 0.443 nan 8.360 nan 0.000 0.449 1077 A N 0.714 123.560 122.820 0.044 0.000 1.948 1077 A HA -0.224 4.087 4.320 -0.015 0.000 0.220 1077 A C 2.046 179.650 177.584 0.033 0.000 1.177 1077 A CA 1.999 54.067 52.037 0.053 0.000 0.636 1077 A CB -0.870 18.159 19.000 0.048 0.000 0.815 1077 A HN 0.324 nan 8.150 nan 0.000 0.449 1078 D N -0.807 119.602 120.400 0.014 0.000 2.350 1078 D HA -0.058 4.573 4.640 -0.015 0.000 0.216 1078 D C 1.541 177.849 176.300 0.013 0.000 0.968 1078 D CA 1.401 55.406 54.000 0.007 0.000 0.894 1078 D CB 0.123 40.921 40.800 -0.005 0.000 0.909 1078 D HN 0.444 nan 8.370 nan 0.000 0.520 1079 V N -2.812 117.115 119.914 0.023 0.000 3.380 1079 V HA 0.368 4.479 4.120 -0.015 0.000 0.307 1079 V C 0.493 176.612 176.094 0.042 0.000 1.434 1079 V CA -0.592 61.724 62.300 0.027 0.000 1.075 1079 V CB 0.055 31.892 31.823 0.023 0.000 0.954 1079 V HN -0.168 nan 8.190 nan 0.000 0.444 1080 R N 1.292 121.826 120.500 0.056 0.000 2.401 1080 R HA 0.404 4.735 4.340 -0.015 0.000 0.299 1080 R C 1.608 177.946 176.300 0.064 0.000 1.064 1080 R CA 0.799 56.950 56.100 0.085 0.000 1.000 1080 R CB 1.143 31.509 30.300 0.111 0.000 0.973 1080 R HN 0.671 nan 8.270 nan 0.000 0.438 1081 E N 2.436 122.681 120.200 0.075 0.000 2.047 1081 E HA -0.153 4.188 4.350 -0.015 0.000 0.191 1081 E C 0.400 177.012 176.600 0.020 0.000 0.987 1081 E CA 1.299 57.725 56.400 0.043 0.000 0.799 1081 E CB -0.060 29.671 29.700 0.053 0.000 0.752 1081 E HN 0.589 nan 8.360 nan 0.000 0.449 1082 D N 0.986 121.413 120.400 0.045 0.000 2.380 1082 D HA 0.142 4.772 4.640 -0.015 0.000 0.230 1082 D C -0.842 175.482 176.300 0.040 0.000 1.154 1082 D CA -0.238 53.775 54.000 0.021 0.000 0.859 1082 D CB 0.989 41.797 40.800 0.013 0.000 1.045 1082 D HN 0.324 nan 8.370 nan 0.000 0.495 1083 D N 1.251 121.653 120.400 0.004 0.000 2.615 1083 D HA 0.041 4.672 4.640 -0.015 0.000 0.236 1083 D C 0.367 176.671 176.300 0.006 0.000 1.233 1083 D CA -0.297 53.711 54.000 0.012 0.000 0.829 1083 D CB 0.129 40.914 40.800 -0.025 0.000 1.024 1083 D HN 0.044 nan 8.370 nan 0.000 0.490 1084 S N -0.685 115.020 115.700 0.008 0.000 2.528 1084 S HA 0.033 4.494 4.470 -0.015 0.000 0.219 1084 S C 0.085 174.488 174.600 -0.328 0.000 0.985 1084 S CA 0.014 58.150 58.200 -0.108 0.000 0.914 1084 S CB -0.217 62.828 63.200 -0.257 0.000 0.776 1084 S HN 0.396 nan 8.310 nan 0.000 0.526 1085 Y N 0.795 121.108 120.300 0.022 0.000 2.698 1085 Y HA 0.461 5.010 4.550 -0.001 0.000 0.261 1085 Y C -0.122 175.873 175.900 0.158 0.000 1.104 1085 Y CA -0.549 57.583 58.100 0.054 0.000 1.145 1085 Y CB 0.157 38.590 38.460 -0.045 0.000 1.191 1085 Y HN 0.043 nan 8.280 nan 0.000 0.564 1086 L N 0.613 121.944 121.223 0.180 0.000 2.334 1086 L HA 0.376 4.707 4.340 -0.015 0.000 0.277 1086 L C -0.962 175.945 176.870 0.062 0.000 1.075 1086 L CA -0.524 54.412 54.840 0.159 0.000 0.804 1086 L CB 1.348 43.458 42.059 0.085 0.000 1.174 1086 L HN 0.144 nan 8.230 nan 0.000 0.438 1087 F N 1.755 121.664 119.950 -0.068 0.000 2.499 1087 F HA 0.319 4.838 4.527 -0.014 0.000 0.333 1087 F C -0.325 175.426 175.800 -0.081 0.000 1.138 1087 F CA -0.932 56.922 58.000 -0.242 0.000 0.945 1087 F CB 1.262 39.854 39.000 -0.680 0.000 1.181 1087 F HN 0.407 nan 8.300 nan 0.000 0.435 1088 D N 6.612 126.970 120.400 -0.070 0.000 2.351 1088 D HA 0.260 4.891 4.640 -0.015 0.000 0.251 1088 D C -0.326 176.093 176.300 0.197 0.000 1.137 1088 D CA 0.301 54.333 54.000 0.054 0.000 0.879 1088 D CB 1.560 42.332 40.800 -0.046 0.000 1.181 1088 D HN 0.460 nan 8.370 nan 0.000 0.448 1089 L N 3.431 124.773 121.223 0.197 0.000 2.360 1089 L HA 0.221 4.552 4.340 -0.015 0.000 0.265 1089 L C 0.385 177.328 176.870 0.121 0.000 1.066 1089 L CA -0.955 53.989 54.840 0.174 0.000 0.929 1089 L CB 0.208 42.367 42.059 0.166 0.000 1.306 1089 L HN 0.272 nan 8.230 nan 0.000 0.434 1090 D N 1.119 121.575 120.400 0.094 0.000 2.348 1090 D HA 0.303 4.934 4.640 -0.015 0.000 0.249 1090 D C -0.664 175.679 176.300 0.071 0.000 1.110 1090 D CA -0.432 53.608 54.000 0.068 0.000 0.967 1090 D CB 1.633 42.460 40.800 0.046 0.000 1.139 1090 D HN 0.375 nan 8.370 nan 0.000 0.466 1096 V N 1.161 121.030 119.914 -0.076 0.000 2.841 1096 V HA 0.876 4.987 4.120 -0.015 0.000 0.310 1096 V C -1.185 174.809 176.094 -0.167 0.000 1.090 1096 V CA -0.879 61.399 62.300 -0.036 0.000 0.930 1096 V CB 1.472 33.276 31.823 -0.033 0.000 1.014 1096 V HN 0.902 nan 8.190 nan 0.000 0.425 1097 Y N 0.843 121.124 120.300 -0.030 0.000 2.633 1097 Y HA 0.759 5.299 4.550 -0.016 0.000 0.339 1097 Y C 0.017 175.969 175.900 0.087 0.000 1.045 1097 Y CA -0.569 57.541 58.100 0.017 0.000 1.098 1097 Y CB 2.241 40.656 38.460 -0.076 0.000 1.296 1097 Y HN 0.642 nan 8.280 nan 0.000 0.494 1098 C N 1.826 121.311 119.300 0.307 0.000 2.802 1098 C HA 0.620 5.071 4.460 -0.015 0.000 0.307 1098 C C -0.552 174.614 174.990 0.292 0.000 1.222 1098 C CA -1.064 58.105 59.018 0.253 0.000 1.580 1098 C CB 1.185 29.031 27.740 0.176 0.000 2.119 1098 C HN 0.548 nan 8.230 nan 0.000 0.479 1099 I N 2.335 123.080 120.570 0.291 0.000 2.321 1099 I HA 0.263 4.423 4.170 -0.015 0.000 0.291 1099 I C -0.545 175.772 176.117 0.333 0.000 0.998 1099 I CA 0.355 61.835 61.300 0.301 0.000 1.227 1099 I CB 0.839 39.040 38.000 0.334 0.000 1.368 1099 I HN 0.561 nan 8.210 nan 0.000 0.466 1100 D N 5.718 126.279 120.400 0.267 0.000 2.392 1100 D HA 0.419 5.050 4.640 -0.015 0.000 0.228 1100 D C 0.310 176.728 176.300 0.197 0.000 1.074 1100 D CA -0.396 53.754 54.000 0.249 0.000 0.838 1100 D CB 1.925 42.859 40.800 0.223 0.000 1.067 1100 D HN 0.615 nan 8.370 nan 0.000 0.511 1101 A N 4.187 127.112 122.820 0.175 0.000 2.379 1101 A HA 0.071 4.382 4.320 -0.015 0.000 0.236 1101 A C 1.835 179.234 177.584 -0.309 0.000 1.272 1101 A CA -0.112 51.892 52.037 -0.054 0.000 0.886 1101 A CB -0.061 18.813 19.000 -0.210 0.000 0.962 1101 A HN 0.426 nan 8.150 nan 0.000 0.504 1102 R N -0.299 120.027 120.500 -0.291 0.000 2.062 1102 R HA -0.116 4.215 4.340 -0.015 0.000 0.231 1102 R C 1.053 176.914 176.300 -0.731 0.000 1.136 1102 R CA 2.306 57.971 56.100 -0.725 0.000 0.948 1102 R CB -0.714 29.204 30.300 -0.636 0.000 0.845 1102 R HN 0.532 nan 8.270 nan 0.000 0.430 1103 Y N -2.292 117.900 120.300 -0.180 0.000 2.479 1103 Y HA 0.252 4.796 4.550 -0.011 0.000 0.283 1103 Y C -0.040 175.590 175.900 -0.449 0.000 1.109 1103 Y CA 0.098 58.020 58.100 -0.296 0.000 1.239 1103 Y CB 0.265 38.547 38.460 -0.298 0.000 1.108 1103 Y HN -0.096 nan 8.280 nan 0.000 0.548 1104 Y N -0.121 120.217 120.300 0.062 0.000 2.361 1104 Y HA 0.670 5.211 4.550 -0.016 0.000 0.337 1104 Y C 0.422 176.262 175.900 -0.100 0.000 0.965 1104 Y CA -1.202 56.896 58.100 -0.004 0.000 1.091 1104 Y CB 1.967 40.419 38.460 -0.014 0.000 1.182 1104 Y HN -0.033 nan 8.280 nan 0.000 0.450 1105 G N 2.028 110.820 108.800 -0.013 0.000 2.608 1105 G HA2 0.396 4.346 3.960 -0.015 0.000 0.291 1105 G HA3 0.396 4.346 3.960 -0.015 0.000 0.291 1105 G C -1.583 173.028 174.900 -0.480 0.000 1.425 1105 G CA -1.031 43.914 45.100 -0.258 0.000 0.787 1105 G HN 0.556 nan 8.290 nan 0.000 0.484 1106 N N -1.393 116.937 118.700 -0.617 0.000 2.938 1106 N HA 0.379 5.110 4.740 -0.015 0.000 0.335 1106 N C 1.238 176.506 175.510 -0.403 0.000 1.358 1106 N CA -0.724 51.760 53.050 -0.943 0.000 0.812 1106 N CB 0.483 38.647 38.487 -0.539 0.000 1.233 1106 N HN 0.453 nan 8.380 nan 0.000 0.593 1107 I N 0.550 121.130 120.570 0.018 0.000 2.423 1107 I HA -0.161 3.999 4.170 -0.015 0.000 0.254 1107 I C 1.650 177.842 176.117 0.126 0.000 1.151 1107 I CA 1.364 62.825 61.300 0.267 0.000 1.421 1107 I CB -0.802 37.376 38.000 0.295 0.000 1.079 1107 I HN 0.526 nan 8.210 nan 0.000 0.431 1108 S N 0.986 116.671 115.700 -0.024 0.000 2.419 1108 S HA -0.225 4.235 4.470 -0.015 0.000 0.235 1108 S C 1.925 176.491 174.600 -0.057 0.000 1.019 1108 S CA 1.403 59.598 58.200 -0.008 0.000 0.982 1108 S CB -0.559 62.647 63.200 0.010 0.000 0.789 1108 S HN 0.656 nan 8.310 nan 0.000 0.490 1109 R N 0.176 120.489 120.500 -0.312 0.000 2.237 1109 R HA 0.003 4.334 4.340 -0.015 0.000 0.219 1109 R C 0.777 176.933 176.300 -0.240 0.000 1.080 1109 R CA 1.237 57.137 56.100 -0.333 0.000 0.995 1109 R CB -0.526 29.349 30.300 -0.707 0.000 0.875 1109 R HN 0.366 nan 8.270 nan 0.000 0.462 1110 F N 1.194 121.184 119.950 0.066 0.000 2.727 1110 F HA 0.378 4.892 4.527 -0.022 0.000 0.302 1110 F C 0.613 176.496 175.800 0.138 0.000 1.097 1110 F CA -0.678 57.385 58.000 0.105 0.000 1.330 1110 F CB 0.282 39.314 39.000 0.053 0.000 1.084 1110 F HN -0.144 nan 8.300 nan 0.000 0.578 1111 I N 1.447 122.194 120.570 0.295 0.000 2.452 1111 I HA 0.035 4.196 4.170 -0.015 0.000 0.287 1111 I C 0.209 176.484 176.117 0.262 0.000 1.079 1111 I CA -0.239 61.217 61.300 0.261 0.000 1.387 1111 I CB 0.138 38.275 38.000 0.227 0.000 1.404 1111 I HN 0.016 nan 8.210 nan 0.000 0.522 1112 N N 4.035 122.809 118.700 0.123 0.000 2.445 1112 N HA 0.092 4.823 4.740 -0.015 0.000 0.264 1112 N C -0.331 174.960 175.510 -0.364 0.000 1.227 1112 N CA -0.389 52.637 53.050 -0.040 0.000 0.963 1112 N CB 0.485 38.953 38.487 -0.031 0.000 1.188 1112 N HN 0.519 nan 8.380 nan 0.000 0.491 1113 H N 0.195 118.662 119.070 -1.005 0.000 2.764 1113 H HA 0.367 4.881 4.556 -0.069 0.000 0.341 1113 H C -0.747 174.356 175.328 -0.376 0.000 1.072 1113 H CA 0.107 55.501 56.048 -1.090 0.000 1.444 1113 H CB 0.324 29.318 29.762 -1.279 0.000 1.458 1113 H HN 0.285 nan 8.280 nan 0.000 0.572 1114 L N 5.173 125.889 121.223 -0.844 0.000 2.386 1114 L HA 0.213 4.544 4.340 -0.015 0.000 0.271 1114 L C 0.370 176.851 176.870 -0.648 0.000 0.993 1114 L CA -0.983 53.547 54.840 -0.517 0.000 0.819 1114 L CB 2.013 43.935 42.059 -0.229 0.000 1.294 1114 L HN 0.792 nan 8.230 nan 0.000 0.414 1115 C N -0.186 118.942 119.300 -0.286 0.000 2.468 1115 C HA -0.024 4.426 4.460 -0.015 0.000 0.277 1115 C C 0.915 175.865 174.990 -0.068 0.000 1.400 1115 C CA 0.390 59.352 59.018 -0.093 0.000 1.770 1115 C CB -0.767 26.983 27.740 0.015 0.000 1.905 1115 C HN 0.747 nan 8.230 nan 0.000 0.519 1116 D N 0.867 121.222 120.400 -0.074 0.000 2.460 1116 D HA 0.265 4.896 4.640 -0.015 0.000 0.268 1116 D C -2.199 174.081 176.300 -0.033 0.000 1.153 1116 D CA -1.558 52.421 54.000 -0.034 0.000 0.929 1116 D CB 0.631 41.422 40.800 -0.017 0.000 1.015 1116 D HN 0.242 nan 8.370 nan 0.000 0.502 1117 P HA 0.188 nan 4.420 nan 0.000 0.274 1117 P C -0.051 177.278 177.300 0.048 0.000 1.237 1117 P CA -0.251 62.850 63.100 0.002 0.000 0.793 1117 P CB 0.927 32.657 31.700 0.048 0.000 0.977 1118 N N 0.296 119.034 118.700 0.063 0.000 2.159 1118 N HA 0.135 4.866 4.740 -0.015 0.000 0.217 1118 N C 0.299 175.872 175.510 0.104 0.000 1.223 1118 N CA -0.265 52.829 53.050 0.073 0.000 0.896 1118 N CB -0.120 38.396 38.487 0.048 0.000 1.064 1118 N HN 0.477 nan 8.380 nan 0.000 0.518 1119 I N -2.149 118.505 120.570 0.140 0.000 2.934 1119 I HA 0.704 4.865 4.170 -0.015 0.000 0.306 1119 I C -1.070 175.226 176.117 0.299 0.000 1.110 1119 I CA -1.643 59.774 61.300 0.195 0.000 1.019 1119 I CB 2.429 40.501 38.000 0.120 0.000 1.227 1119 I HN -0.093 nan 8.210 nan 0.000 0.434 1120 I N 0.796 121.585 120.570 0.365 0.000 2.647 1120 I HA 0.704 4.865 4.170 -0.015 0.000 0.295 1120 I C -2.853 173.518 176.117 0.423 0.000 1.078 1120 I CA -2.279 59.253 61.300 0.386 0.000 1.048 1120 I CB 2.175 40.354 38.000 0.298 0.000 1.239 1120 I HN 0.324 nan 8.210 nan 0.000 0.421 1121 P HA 0.314 nan 4.420 nan 0.000 0.285 1121 P C -0.891 176.453 177.300 0.074 0.000 1.259 1121 P CA -0.330 62.753 63.100 -0.027 0.000 0.794 1121 P CB 1.961 33.648 31.700 -0.022 0.000 0.940 1122 V N 4.537 124.469 119.914 0.029 0.000 2.638 1122 V HA 0.369 4.480 4.120 -0.015 0.000 0.306 1122 V C 0.578 176.654 176.094 -0.031 0.000 1.052 1122 V CA -0.882 61.476 62.300 0.097 0.000 0.885 1122 V CB 2.027 33.984 31.823 0.224 0.000 0.999 1122 V HN 0.447 nan 8.190 nan 0.000 0.424 1123 R N 2.592 123.059 120.500 -0.054 0.000 2.389 1123 R HA 0.641 4.972 4.340 -0.015 0.000 0.295 1123 R C -1.067 175.085 176.300 -0.247 0.000 1.075 1123 R CA -0.204 55.786 56.100 -0.183 0.000 1.005 1123 R CB 1.178 31.399 30.300 -0.133 0.000 0.987 1123 R HN 0.514 nan 8.270 nan 0.000 0.452 1124 V N 4.304 123.949 119.914 -0.448 0.000 2.760 1124 V HA 0.432 4.543 4.120 -0.015 0.000 0.309 1124 V C -0.905 174.727 176.094 -0.769 0.000 1.077 1124 V CA -0.882 61.174 62.300 -0.407 0.000 0.910 1124 V CB 1.783 33.506 31.823 -0.166 0.000 1.008 1124 V HN 0.511 nan 8.190 nan 0.000 0.424 1125 F N 3.555 123.295 119.950 -0.350 0.000 2.469 1125 F HA 0.735 5.254 4.527 -0.014 0.000 0.332 1125 F C 0.605 176.280 175.800 -0.207 0.000 1.103 1125 F CA -0.363 57.416 58.000 -0.368 0.000 0.979 1125 F CB 1.957 40.621 39.000 -0.559 0.000 1.137 1125 F HN 0.423 nan 8.300 nan 0.000 0.463 1126 M N 1.192 120.753 119.600 -0.065 0.000 2.953 1126 M HA 0.270 4.741 4.480 -0.015 0.000 0.166 1126 M C 1.081 177.378 176.300 -0.006 0.000 2.045 1126 M CA 0.007 55.290 55.300 -0.029 0.000 1.492 1126 M CB 0.083 32.637 32.600 -0.077 0.000 1.172 1126 M HN 0.420 nan 8.290 nan 0.000 0.615 1127 L N 0.486 121.682 121.223 -0.045 0.000 2.554 1127 L HA 0.056 4.387 4.340 -0.015 0.000 0.226 1127 L C 0.008 176.946 176.870 0.113 0.000 1.137 1127 L CA 0.249 55.109 54.840 0.033 0.000 0.863 1127 L CB -0.863 41.221 42.059 0.042 0.000 0.985 1127 L HN 0.541 nan 8.230 nan 0.000 0.451 1128 H N -3.321 115.828 119.070 0.131 0.000 3.008 1128 H HA 0.409 4.956 4.556 -0.016 0.000 0.354 1128 H C -0.748 174.720 175.328 0.234 0.000 1.252 1128 H CA -1.018 55.120 56.048 0.150 0.000 1.117 1128 H CB 0.942 30.778 29.762 0.122 0.000 1.857 1128 H HN -0.118 nan 8.280 nan 0.000 0.547 1129 Q N 0.363 120.396 119.800 0.388 0.000 2.217 1129 Q HA 0.142 4.473 4.340 -0.015 0.000 0.340 1129 Q C -0.867 175.230 176.000 0.163 0.000 0.893 1129 Q CA -0.436 55.468 55.803 0.168 0.000 1.142 1129 Q CB 0.818 29.619 28.738 0.104 0.000 1.288 1129 Q HN 0.542 nan 8.270 nan 0.000 0.426 1130 D N 1.267 121.981 120.400 0.524 0.000 2.342 1130 D HA 0.025 4.656 4.640 -0.015 0.000 0.260 1130 D C 0.787 177.286 176.300 0.331 0.000 1.278 1130 D CA 0.141 54.319 54.000 0.297 0.000 0.910 1130 D CB 0.856 41.762 40.800 0.176 0.000 1.079 1130 D HN 0.385 nan 8.370 nan 0.000 0.496 1131 L N 3.696 124.979 121.223 0.101 0.000 2.456 1131 L HA -0.073 4.258 4.340 -0.015 0.000 0.224 1131 L C 2.398 179.346 176.870 0.131 0.000 1.148 1131 L CA 0.472 55.390 54.840 0.129 0.000 0.825 1131 L CB -0.123 41.942 42.059 0.011 0.000 0.937 1131 L HN 0.257 nan 8.230 nan 0.000 0.450 1132 R N -0.244 120.205 120.500 -0.086 0.000 2.148 1132 R HA -0.070 4.261 4.340 -0.015 0.000 0.227 1132 R C 0.113 176.031 176.300 -0.635 0.000 1.103 1132 R CA 1.015 56.815 56.100 -0.500 0.000 0.983 1132 R CB 0.018 29.648 30.300 -1.117 0.000 0.874 1132 R HN 0.163 nan 8.270 nan 0.000 0.451 1133 F N 1.210 121.218 119.950 0.096 0.000 2.542 1133 F HA 0.313 4.830 4.527 -0.016 0.000 0.323 1133 F C -2.117 173.736 175.800 0.089 0.000 1.411 1133 F CA -3.249 54.796 58.000 0.076 0.000 1.124 1133 F CB 0.695 39.702 39.000 0.011 0.000 1.331 1133 F HN -0.177 nan 8.300 nan 0.000 0.560 1134 P HA 0.121 nan 4.420 nan 0.000 0.269 1134 P C -0.233 176.864 177.300 -0.339 0.000 1.215 1134 P CA -0.165 62.572 63.100 -0.604 0.000 0.780 1134 P CB 1.054 32.461 31.700 -0.488 0.000 0.898 1135 R N 1.516 121.739 120.500 -0.461 0.000 2.428 1135 R HA 0.477 4.808 4.340 -0.015 0.000 0.294 1135 R C -0.047 176.053 176.300 -0.333 0.000 1.000 1135 R CA -0.899 55.024 56.100 -0.294 0.000 0.960 1135 R CB 0.805 30.956 30.300 -0.249 0.000 1.076 1135 R HN 0.425 nan 8.270 nan 0.000 0.475 1136 I N 2.798 123.152 120.570 -0.360 0.000 2.291 1136 I HA 0.250 4.411 4.170 -0.015 0.000 0.290 1136 I C 0.158 175.985 176.117 -0.484 0.000 1.050 1136 I CA -0.294 60.680 61.300 -0.543 0.000 1.245 1136 I CB 0.802 38.203 38.000 -0.998 0.000 1.405 1136 I HN 0.622 nan 8.210 nan 0.000 0.478 1137 A N 7.403 130.033 122.820 -0.317 0.000 2.288 1137 A HA 0.730 5.041 4.320 -0.015 0.000 0.320 1137 A C -0.816 176.652 177.584 -0.193 0.000 1.217 1137 A CA -0.407 51.569 52.037 -0.102 0.000 0.840 1137 A CB 0.354 19.416 19.000 0.103 0.000 1.179 1137 A HN 0.429 nan 8.150 nan 0.000 0.504 1138 F N 1.655 121.563 119.950 -0.069 0.000 2.404 1138 F HA 0.583 5.103 4.527 -0.010 0.000 0.345 1138 F C -0.215 175.450 175.800 -0.226 0.000 1.110 1138 F CA -0.051 57.895 58.000 -0.090 0.000 1.130 1138 F CB 0.916 39.826 39.000 -0.150 0.000 1.129 1138 F HN 0.447 nan 8.300 nan 0.000 0.500 1139 F N 0.537 120.614 119.950 0.212 0.000 2.546 1139 F HA 0.427 4.944 4.527 -0.017 0.000 0.320 1139 F C 0.189 176.052 175.800 0.106 0.000 1.076 1139 F CA -1.133 56.945 58.000 0.129 0.000 0.928 1139 F CB 1.831 40.870 39.000 0.065 0.000 1.189 1139 F HN 0.399 nan 8.300 nan 0.000 0.465 1140 S N -0.059 115.785 115.700 0.240 0.000 2.549 1140 S HA 0.122 4.583 4.470 -0.015 0.000 0.283 1140 S C 0.723 175.426 174.600 0.171 0.000 1.320 1140 S CA -0.103 58.195 58.200 0.164 0.000 1.058 1140 S CB 1.069 64.332 63.200 0.106 0.000 0.882 1140 S HN 0.749 nan 8.310 nan 0.000 0.498 1141 S N 1.832 117.620 115.700 0.146 0.000 2.535 1141 S HA 0.232 4.693 4.470 -0.015 0.000 0.214 1141 S C 0.435 175.096 174.600 0.102 0.000 0.980 1141 S CA -0.580 57.700 58.200 0.134 0.000 0.907 1141 S CB -0.405 62.880 63.200 0.141 0.000 0.790 1141 S HN 1.000 nan 8.310 nan 0.000 0.510 1142 R N -0.525 120.028 120.500 0.089 0.000 2.766 1142 R HA 0.559 4.889 4.340 -0.015 0.000 0.270 1142 R C -2.206 174.132 176.300 0.063 0.000 1.035 1142 R CA -0.996 55.146 56.100 0.070 0.000 0.911 1142 R CB -0.204 30.130 30.300 0.058 0.000 1.243 1142 R HN -0.162 nan 8.270 nan 0.000 0.460 1143 D N 0.786 121.217 120.400 0.052 0.000 2.455 1143 D HA 0.213 4.844 4.640 -0.015 0.000 0.241 1143 D C -0.180 176.141 176.300 0.035 0.000 1.138 1143 D CA 0.474 54.500 54.000 0.044 0.000 0.877 1143 D CB 0.583 41.405 40.800 0.037 0.000 1.187 1143 D HN 0.327 nan 8.370 nan 0.000 0.451 1144 I N 2.289 122.877 120.570 0.030 0.000 2.433 1144 I HA 0.294 4.455 4.170 -0.015 0.000 0.292 1144 I C 0.680 176.802 176.117 0.009 0.000 1.001 1144 I CA -0.863 60.449 61.300 0.019 0.000 1.119 1144 I CB 1.540 39.551 38.000 0.018 0.000 1.289 1144 I HN -0.006 nan 8.210 nan 0.000 0.438 1145 R N 3.006 123.507 120.500 0.002 0.000 2.500 1145 R HA 0.389 4.720 4.340 -0.015 0.000 0.275 1145 R C -0.238 176.052 176.300 -0.017 0.000 1.051 1145 R CA -0.635 55.462 56.100 -0.005 0.000 1.088 1145 R CB 0.686 30.982 30.300 -0.005 0.000 1.063 1145 R HN 0.502 nan 8.270 nan 0.000 0.511 1146 T N 1.098 115.639 114.554 -0.021 0.000 2.946 1146 T HA 0.126 4.467 4.350 -0.015 0.000 0.311 1146 T C 1.386 176.055 174.700 -0.052 0.000 1.063 1146 T CA 1.180 63.260 62.100 -0.034 0.000 1.139 1146 T CB 0.671 69.522 68.868 -0.028 0.000 0.994 1146 T HN 0.889 nan 8.240 nan 0.000 0.547 1147 G N 2.336 111.088 108.800 -0.080 0.000 2.267 1147 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.257 1147 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.257 1147 G C 0.034 174.851 174.900 -0.138 0.000 0.998 1147 G CA 0.061 45.085 45.100 -0.126 0.000 0.620 1147 G HN 0.748 nan 8.290 nan 0.000 0.529 1148 E N 1.327 121.480 120.200 -0.079 0.000 2.376 1148 E HA 0.287 4.628 4.350 -0.015 0.000 0.266 1148 E C 0.447 177.024 176.600 -0.040 0.000 1.009 1148 E CA -0.136 56.235 56.400 -0.048 0.000 0.902 1148 E CB 0.707 30.396 29.700 -0.018 0.000 0.972 1148 E HN 0.537 nan 8.360 nan 0.000 0.439 1149 E N 3.649 123.853 120.200 0.007 0.000 2.344 1149 E HA 0.045 4.386 4.350 -0.015 0.000 0.270 1149 E C -0.654 175.986 176.600 0.067 0.000 1.021 1149 E CA -0.327 56.128 56.400 0.093 0.000 0.887 1149 E CB 0.527 30.345 29.700 0.198 0.000 0.997 1149 E HN 0.341 nan 8.360 nan 0.000 0.429 1150 L N 3.604 124.874 121.223 0.078 0.000 2.371 1150 L HA 0.583 4.914 4.340 -0.015 0.000 0.272 1150 L C 0.669 177.572 176.870 0.054 0.000 1.124 1150 L CA -0.306 54.564 54.840 0.049 0.000 0.816 1150 L CB 1.204 43.278 42.059 0.025 0.000 1.129 1150 L HN 0.670 nan 8.230 nan 0.000 0.448 1151 G N 2.044 110.870 108.800 0.043 0.000 2.732 1151 G HA2 0.586 4.537 3.960 -0.015 0.000 0.296 1151 G HA3 0.586 4.537 3.960 -0.015 0.000 0.296 1151 G C -1.528 173.434 174.900 0.104 0.000 1.448 1151 G CA -0.561 44.554 45.100 0.025 0.000 0.911 1151 G HN 0.515 nan 8.290 nan 0.000 0.528 1152 F N -0.387 119.535 119.950 -0.047 0.000 2.631 1152 F HA 0.804 5.341 4.527 0.018 0.000 0.328 1152 F C -0.693 175.133 175.800 0.042 0.000 1.067 1152 F CA -1.466 56.566 58.000 0.052 0.000 0.969 1152 F CB 1.918 41.032 39.000 0.190 0.000 1.332 1152 F HN 0.355 nan 8.300 nan 0.000 0.490 1153 D N 1.017 121.545 120.400 0.213 0.000 2.336 1153 D HA 0.110 4.741 4.640 -0.015 0.000 0.249 1153 D C 0.477 176.999 176.300 0.371 0.000 1.213 1153 D CA -0.052 54.053 54.000 0.175 0.000 0.870 1153 D CB 0.239 41.180 40.800 0.235 0.000 1.076 1153 D HN 0.505 nan 8.370 nan 0.000 0.483 1154 Y N 3.059 123.446 120.300 0.144 0.000 2.333 1154 Y HA 0.108 4.682 4.550 0.041 0.000 0.290 1154 Y C 1.803 177.690 175.900 -0.021 0.000 1.144 1154 Y CA 0.947 58.937 58.100 -0.184 0.000 1.228 1154 Y CB -0.583 37.450 38.460 -0.712 0.000 0.985 1154 Y HN 0.651 nan 8.280 nan 0.000 0.542 1155 G N -0.259 108.731 108.800 0.317 0.000 2.629 1155 G HA2 -0.181 3.770 3.960 -0.015 0.000 0.686 1155 G HA3 -0.181 3.770 3.960 -0.015 0.000 0.686 1155 G C -0.138 174.926 174.900 0.273 0.000 1.232 1155 G CA -0.285 44.964 45.100 0.248 0.000 0.803 1155 G HN 0.074 nan 8.290 nan 0.000 0.638 1156 D N -0.332 120.216 120.400 0.248 0.000 2.178 1156 D HA -0.045 4.586 4.640 -0.015 0.000 0.202 1156 D C 2.616 179.023 176.300 0.180 0.000 0.974 1156 D CA 1.377 55.535 54.000 0.264 0.000 0.841 1156 D CB -0.005 40.928 40.800 0.221 0.000 0.953 1156 D HN 0.416 nan 8.370 nan 0.000 0.478 1157 R N -0.214 120.355 120.500 0.114 0.000 2.091 1157 R HA -0.139 4.192 4.340 -0.015 0.000 0.238 1157 R C 2.168 178.474 176.300 0.010 0.000 1.136 1157 R CA 1.145 57.276 56.100 0.051 0.000 0.959 1157 R CB -1.422 28.892 30.300 0.024 0.000 0.856 1157 R HN 0.414 nan 8.270 nan 0.000 0.437 1158 F N -0.598 119.256 119.950 -0.159 0.000 2.102 1158 F HA -0.084 4.408 4.527 -0.059 0.000 0.298 1158 F C 1.902 177.459 175.800 -0.406 0.000 1.105 1158 F CA 2.021 59.827 58.000 -0.323 0.000 1.239 1158 F CB -0.455 38.280 39.000 -0.442 0.000 0.991 1158 F HN 0.219 nan 8.300 nan 0.000 0.474 1159 W N 0.871 122.135 121.300 -0.059 0.000 2.418 1159 W HA -0.112 4.631 4.660 0.138 0.000 0.292 1159 W C 2.205 178.596 176.519 -0.213 0.000 1.213 1159 W CA 0.784 57.978 57.345 -0.252 0.000 1.283 1159 W CB -0.500 28.666 29.460 -0.489 0.000 1.119 1159 W HN -0.049 nan 8.180 nan 0.000 0.542 1160 D N 0.331 120.774 120.400 0.072 0.000 2.182 1160 D HA -0.182 4.449 4.640 -0.015 0.000 0.201 1160 D C 1.969 178.230 176.300 -0.065 0.000 0.986 1160 D CA 1.473 55.484 54.000 0.018 0.000 0.847 1160 D CB -0.424 40.391 40.800 0.025 0.000 0.942 1160 D HN 0.205 nan 8.370 nan 0.000 0.467 1161 I N 0.110 120.588 120.570 -0.154 0.000 2.400 1161 I HA -0.111 4.049 4.170 -0.015 0.000 0.248 1161 I C 2.090 178.085 176.117 -0.203 0.000 1.109 1161 I CA 0.678 61.874 61.300 -0.174 0.000 1.425 1161 I CB 0.098 37.967 38.000 -0.218 0.000 1.094 1161 I HN -0.161 nan 8.210 nan 0.000 0.425 1162 K N 0.372 120.491 120.400 -0.467 0.000 2.323 1162 K HA 0.146 4.457 4.320 -0.015 0.000 0.197 1162 K C 2.131 178.427 176.600 -0.507 0.000 1.043 1162 K CA 0.402 56.328 56.287 -0.602 0.000 0.997 1162 K CB 0.104 31.801 32.500 -1.338 0.000 0.807 1162 K HN 0.095 nan 8.250 nan 0.000 0.497 1163 S N 1.760 117.300 115.700 -0.267 0.000 2.392 1163 S HA -0.217 4.244 4.470 -0.015 0.000 0.232 1163 S C 2.297 176.792 174.600 -0.175 0.000 1.041 1163 S CA 2.254 60.375 58.200 -0.131 0.000 1.026 1163 S CB -0.259 62.938 63.200 -0.006 0.000 0.845 1163 S HN 0.553 nan 8.310 nan 0.000 0.465 1164 K N 0.132 120.385 120.400 -0.246 0.000 2.280 1164 K HA -0.084 4.227 4.320 -0.015 0.000 0.202 1164 K C 1.555 177.880 176.600 -0.459 0.000 1.047 1164 K CA 1.644 57.701 56.287 -0.382 0.000 0.942 1164 K CB -0.965 31.206 32.500 -0.548 0.000 0.739 1164 K HN 0.683 nan 8.250 nan 0.000 0.457 1165 Y N -1.171 119.057 120.300 -0.119 0.000 2.522 1165 Y HA 0.338 4.872 4.550 -0.027 0.000 0.277 1165 Y C 0.668 176.673 175.900 0.175 0.000 1.104 1165 Y CA -0.321 57.790 58.100 0.019 0.000 1.260 1165 Y CB 0.458 38.962 38.460 0.073 0.000 1.151 1165 Y HN 0.376 nan 8.280 nan 0.000 0.539 1166 F N -2.398 117.660 119.950 0.181 0.000 2.770 1166 F HA 0.653 5.117 4.527 -0.105 0.000 0.313 1166 F C -0.884 175.062 175.800 0.242 0.000 1.154 1166 F CA -1.458 56.643 58.000 0.169 0.000 0.923 1166 F CB 0.828 39.924 39.000 0.161 0.000 1.301 1166 F HN -0.218 nan 8.300 nan 0.000 0.449 1167 T N -1.674 113.131 114.554 0.418 0.000 2.907 1167 T HA 0.508 4.849 4.350 -0.015 0.000 0.290 1167 T C -0.968 173.930 174.700 0.330 0.000 1.066 1167 T CA -0.972 61.292 62.100 0.272 0.000 1.012 1167 T CB 1.362 70.278 68.868 0.079 0.000 1.184 1167 T HN 1.148 nan 8.240 nan 0.000 0.522 1168 C N 2.014 121.290 119.300 -0.041 0.000 2.629 1168 C HA 0.292 4.743 4.460 -0.015 0.000 0.410 1168 C C 1.163 176.178 174.990 0.041 0.000 1.339 1168 C CA -0.167 58.812 59.018 -0.066 0.000 1.810 1168 C CB -0.887 26.565 27.740 -0.480 0.000 2.549 1168 C HN 0.808 nan 8.230 nan 0.000 0.589 1169 Q N 3.994 123.862 119.800 0.113 0.000 2.189 1169 Q HA 0.057 4.388 4.340 -0.015 0.000 0.221 1169 Q C 1.762 177.788 176.000 0.043 0.000 0.848 1169 Q CA 0.190 56.032 55.803 0.066 0.000 1.007 1169 Q CB -0.120 28.660 28.738 0.069 0.000 1.116 1169 Q HN 1.067 nan 8.270 nan 0.000 0.481 1170 C N -1.282 118.043 119.300 0.042 0.000 2.425 1170 C HA 0.153 4.603 4.460 -0.015 0.000 0.277 1170 C C 1.751 176.743 174.990 0.004 0.000 1.280 1170 C CA 0.778 59.809 59.018 0.021 0.000 1.744 1170 C CB -1.022 26.724 27.740 0.010 0.000 1.989 1170 C HN 0.651 nan 8.230 nan 0.000 0.491 1171 G N 0.488 109.285 108.800 -0.004 0.000 2.143 1171 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.249 1171 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.249 1171 G C 0.220 175.111 174.900 -0.014 0.000 0.981 1171 G CA 0.658 45.753 45.100 -0.008 0.000 0.665 1171 G HN 1.128 nan 8.290 nan 0.000 0.528 1172 S N -0.204 115.484 115.700 -0.020 0.000 2.572 1172 S HA 0.520 4.981 4.470 -0.015 0.000 0.279 1172 S C 1.723 176.306 174.600 -0.028 0.000 1.341 1172 S CA 1.258 59.444 58.200 -0.023 0.000 1.043 1172 S CB 0.884 64.067 63.200 -0.028 0.000 0.887 1172 S HN 1.429 nan 8.310 nan 0.000 0.516 1173 E N 2.888 123.074 120.200 -0.023 0.000 2.265 1173 E HA -0.052 4.289 4.350 -0.015 0.000 0.196 1173 E C 1.702 178.281 176.600 -0.034 0.000 0.996 1173 E CA 1.730 58.115 56.400 -0.026 0.000 0.832 1173 E CB -1.060 28.628 29.700 -0.019 0.000 0.756 1173 E HN 0.878 nan 8.360 nan 0.000 0.491 1174 K N -0.428 119.950 120.400 -0.036 0.000 2.437 1174 K HA 0.424 4.735 4.320 -0.015 0.000 0.205 1174 K C 0.769 177.330 176.600 -0.064 0.000 1.026 1174 K CA 0.236 56.497 56.287 -0.044 0.000 1.153 1174 K CB -1.422 31.059 32.500 -0.031 0.000 0.863 1174 K HN 0.539 nan 8.250 nan 0.000 0.502 1175 C N 1.951 121.209 119.300 -0.069 0.000 2.517 1175 C HA 0.412 4.863 4.460 -0.015 0.000 0.403 1175 C C 1.853 176.742 174.990 -0.169 0.000 1.467 1175 C CA 1.134 60.095 59.018 -0.096 0.000 1.542 1175 C CB -0.594 27.095 27.740 -0.085 0.000 2.482 1175 C HN 0.719 nan 8.230 nan 0.000 0.610 1176 K N 3.530 123.766 120.400 -0.274 0.000 2.374 1176 K HA 0.136 4.447 4.320 -0.015 0.000 0.196 1176 K C 1.193 177.344 176.600 -0.749 0.000 1.023 1176 K CA 0.749 56.741 56.287 -0.492 0.000 1.103 1176 K CB -0.179 31.974 32.500 -0.577 0.000 0.848 1176 K HN 0.958 nan 8.250 nan 0.000 0.528 1177 H N -0.400 118.451 119.070 -0.365 0.000 3.230 1177 H HA 0.148 4.665 4.556 -0.065 0.000 0.259 1177 H C 0.282 175.338 175.328 -0.453 0.000 1.195 1177 H CA 0.271 55.974 56.048 -0.576 0.000 1.112 1177 H CB 0.414 29.372 29.762 -1.341 0.000 1.638 1177 H HN 0.446 nan 8.280 nan 0.000 0.624 1178 S N 0.309 115.887 115.700 -0.203 0.000 2.584 1178 S HA 0.306 4.767 4.470 -0.015 0.000 0.270 1178 S C 1.762 176.313 174.600 -0.082 0.000 1.346 1178 S CA 0.018 58.149 58.200 -0.116 0.000 1.018 1178 S CB 1.792 64.942 63.200 -0.084 0.000 0.899 1178 S HN 0.278 nan 8.310 nan 0.000 0.542 1179 A N 1.530 124.327 122.820 -0.040 0.000 1.948 1179 A HA -0.012 4.299 4.320 -0.015 0.000 0.220 1179 A C 2.411 179.972 177.584 -0.039 0.000 1.177 1179 A CA 2.202 54.222 52.037 -0.028 0.000 0.636 1179 A CB -2.022 16.975 19.000 -0.005 0.000 0.815 1179 A HN 1.213 nan 8.150 nan 0.000 0.449 1180 E N -0.440 119.736 120.200 -0.041 0.000 2.051 1180 E HA 0.029 4.370 4.350 -0.015 0.000 0.192 1180 E C 2.331 178.897 176.600 -0.057 0.000 0.991 1180 E CA 2.030 58.404 56.400 -0.043 0.000 0.799 1180 E CB -1.183 28.494 29.700 -0.038 0.000 0.748 1180 E HN 1.049 nan 8.360 nan 0.000 0.449 1181 A N 0.373 123.146 122.820 -0.079 0.000 1.902 1181 A HA 0.034 4.345 4.320 -0.015 0.000 0.217 1181 A C 2.503 180.031 177.584 -0.095 0.000 1.181 1181 A CA 1.486 53.463 52.037 -0.100 0.000 0.623 1181 A CB -0.385 18.525 19.000 -0.149 0.000 0.818 1181 A HN 0.507 nan 8.150 nan 0.000 0.443 1182 I N -0.297 120.221 120.570 -0.087 0.000 2.226 1182 I HA -0.278 3.883 4.170 -0.015 0.000 0.245 1182 I C 2.979 179.065 176.117 -0.051 0.000 1.100 1182 I CA 1.019 62.279 61.300 -0.067 0.000 1.374 1182 I CB -0.334 37.635 38.000 -0.052 0.000 1.057 1182 I HN 0.363 nan 8.210 nan 0.000 0.413 1183 A N 0.958 123.750 122.820 -0.045 0.000 1.902 1183 A HA -0.172 4.139 4.320 -0.015 0.000 0.217 1183 A C 2.281 179.843 177.584 -0.037 0.000 1.181 1183 A CA 1.451 53.466 52.037 -0.037 0.000 0.623 1183 A CB -0.894 18.087 19.000 -0.031 0.000 0.818 1183 A HN 0.389 nan 8.150 nan 0.000 0.443 1184 L N -1.034 120.164 121.223 -0.042 0.000 2.131 1184 L HA -0.179 4.152 4.340 -0.015 0.000 0.210 1184 L C 2.626 179.472 176.870 -0.039 0.000 1.092 1184 L CA 1.584 56.400 54.840 -0.039 0.000 0.759 1184 L CB -0.362 41.671 42.059 -0.044 0.000 0.903 1184 L HN 0.406 nan 8.230 nan 0.000 0.435 1185 E N 0.272 120.445 120.200 -0.045 0.000 2.072 1185 E HA -0.195 4.146 4.350 -0.015 0.000 0.190 1185 E C 2.412 178.993 176.600 -0.032 0.000 0.982 1185 E CA 1.698 58.074 56.400 -0.041 0.000 0.803 1185 E CB -0.136 29.534 29.700 -0.050 0.000 0.755 1185 E HN 0.405 nan 8.360 nan 0.000 0.453 1186 Q N -0.014 119.767 119.800 -0.032 0.000 2.170 1186 Q HA -0.092 4.238 4.340 -0.015 0.000 0.203 1186 Q C 2.393 178.378 176.000 -0.024 0.000 0.976 1186 Q CA 2.264 58.051 55.803 -0.027 0.000 0.858 1186 Q CB -1.347 27.375 28.738 -0.028 0.000 0.907 1186 Q HN 0.496 nan 8.270 nan 0.000 0.433 1187 S N 0.606 116.291 115.700 -0.025 0.000 2.357 1187 S HA 0.076 4.537 4.470 -0.015 0.000 0.221 1187 S C 2.446 177.034 174.600 -0.020 0.000 1.031 1187 S CA 2.326 60.513 58.200 -0.022 0.000 0.982 1187 S CB -0.583 62.603 63.200 -0.022 0.000 0.853 1187 S HN 0.884 nan 8.310 nan 0.000 0.458 1188 R N 0.272 120.759 120.500 -0.023 0.000 2.105 1188 R HA 0.388 4.719 4.340 -0.015 0.000 0.239 1188 R C 2.037 178.326 176.300 -0.018 0.000 1.135 1188 R CA 1.698 57.785 56.100 -0.021 0.000 0.967 1188 R CB -2.051 28.235 30.300 -0.024 0.000 0.861 1188 R HN 1.163 nan 8.270 nan 0.000 0.442 1189 L N -0.328 120.884 121.223 -0.019 0.000 2.955 1189 L HA 0.799 5.130 4.340 -0.015 0.000 0.238 1189 L C 0.818 177.679 176.870 -0.015 0.000 1.359 1189 L CA 0.250 55.080 54.840 -0.016 0.000 1.214 1189 L CB -1.670 40.379 42.059 -0.016 0.000 1.600 1189 L HN 1.057 nan 8.230 nan 0.000 0.442 1190 A N 0.000 122.811 122.820 -0.014 0.000 2.254 1190 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 1190 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1190 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 1190 A HN 0.000 nan 8.150 nan 0.000 0.486