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 2o8j_1_A DATA FIRST_RESID 920 DATA SEQUENCE KIICRDVARG YENVPIPCVN GVDGEPCPED YKYISENCET STMNIDRNIT DATA SEQUENCE HLQHCTCVDD CSSSNCLCGQ LSIRCWYDKD GRLLQEFNKI EPPLIFECNQ DATA SEQUENCE ACSCWRNCKN RVVQSGIKVR LQLYRTAKMG WGVRALQTIP QGTFICEYVG DATA SEQUENCE ELISDAEADV REDDSYLFDL DXXXXEVYCI DARYYGNISR FINHLCDPNI DATA SEQUENCE IPVRVFMLHQ DLRFPRIAFF SSRDIRTGEE LGFDYGDRFW DXXXXYFTCQ DATA SEQUENCE CGSEKCKHSA EA 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 920 K HA 0.000 nan 4.320 nan 0.000 0.191 920 K C 0.000 176.619 176.600 0.032 0.000 0.988 920 K CA 0.000 56.301 56.287 0.024 0.000 0.838 920 K CB 0.000 32.512 32.500 0.020 0.000 1.064 921 I N 5.670 126.268 120.570 0.047 0.000 2.347 921 I HA 0.346 4.516 4.170 -0.000 0.000 0.294 921 I C -0.014 176.142 176.117 0.065 0.000 1.090 921 I CA -0.120 61.220 61.300 0.066 0.000 1.314 921 I CB 0.393 38.455 38.000 0.103 0.000 1.423 921 I HN 0.449 nan 8.210 nan 0.000 0.503 922 I N 6.395 126.989 120.570 0.039 0.000 2.785 922 I HA 0.354 4.524 4.170 -0.000 0.000 0.293 922 I C -1.710 174.404 176.117 -0.005 0.000 1.446 922 I CA -0.303 61.010 61.300 0.022 0.000 1.028 922 I CB 1.896 39.907 38.000 0.019 0.000 1.349 922 I HN 0.636 nan 8.210 nan 0.000 0.438 923 C N 6.846 126.132 119.300 -0.024 0.000 2.441 923 C HA 0.490 4.950 4.460 -0.000 0.000 0.318 923 C C 1.495 176.460 174.990 -0.042 0.000 1.222 923 C CA -0.533 58.459 59.018 -0.043 0.000 1.474 923 C CB 1.739 29.435 27.740 -0.073 0.000 2.125 923 C HN 1.059 nan 8.230 nan 0.000 0.479 924 R N 1.625 122.101 120.500 -0.040 0.000 2.096 924 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 924 R C -0.374 175.895 176.300 -0.052 0.000 1.127 924 R CA 1.806 57.883 56.100 -0.038 0.000 0.968 924 R CB 0.134 30.413 30.300 -0.035 0.000 0.861 924 R HN 0.810 nan 8.270 nan 0.000 0.440 925 D N -0.999 119.358 120.400 -0.072 0.000 2.333 925 D HA -0.010 4.630 4.640 -0.000 0.000 0.225 925 D C 0.717 176.926 176.300 -0.151 0.000 1.345 925 D CA -0.173 53.765 54.000 -0.102 0.000 0.971 925 D CB 1.693 42.439 40.800 -0.091 0.000 1.451 925 D HN -0.056 nan 8.370 nan 0.000 0.561 926 V N 1.966 121.769 119.914 -0.185 0.000 2.759 926 V HA 0.065 4.185 4.120 -0.000 0.000 0.256 926 V C 1.779 177.565 176.094 -0.513 0.000 1.080 926 V CA 1.732 63.895 62.300 -0.227 0.000 1.101 926 V CB -0.668 31.091 31.823 -0.106 0.000 0.698 926 V HN 0.470 nan 8.190 nan 0.000 0.477 927 A N -0.351 122.057 122.820 -0.687 0.000 2.238 927 A HA 0.207 4.527 4.320 -0.000 0.000 0.208 927 A C 1.443 178.886 177.584 -0.235 0.000 1.177 927 A CA 0.344 51.827 52.037 -0.923 0.000 0.804 927 A CB -0.568 18.043 19.000 -0.649 0.000 0.823 927 A HN 0.637 nan 8.150 nan 0.000 0.482 928 R N -2.050 118.364 120.500 -0.143 0.000 3.405 928 R HA -0.239 4.101 4.340 -0.000 0.000 0.258 928 R C 1.042 177.349 176.300 0.011 0.000 1.030 928 R CA 0.457 56.548 56.100 -0.014 0.000 0.691 928 R CB -2.429 27.917 30.300 0.078 0.000 1.093 928 R HN 1.517 nan 8.270 nan 0.000 0.448 929 G N -1.674 107.105 108.800 -0.035 0.000 2.184 929 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.264 929 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.264 929 G C 0.414 175.264 174.900 -0.083 0.000 0.975 929 G CA 0.546 45.603 45.100 -0.071 0.000 0.642 929 G HN 0.509 nan 8.290 nan 0.000 0.536 930 Y N 1.050 121.329 120.300 -0.035 0.000 2.457 930 Y HA 0.173 4.723 4.550 -0.000 0.000 0.292 930 Y C 1.845 177.766 175.900 0.036 0.000 1.125 930 Y CA 1.310 59.420 58.100 0.017 0.000 1.254 930 Y CB 0.338 38.840 38.460 0.071 0.000 1.012 930 Y HN 0.321 nan 8.280 nan 0.000 0.555 931 E N -0.568 119.723 120.200 0.153 0.000 2.267 931 E HA 0.126 4.476 4.350 -0.000 0.000 0.258 931 E C 0.121 176.756 176.600 0.059 0.000 1.074 931 E CA -0.344 56.127 56.400 0.118 0.000 0.915 931 E CB 0.454 30.221 29.700 0.111 0.000 1.186 931 E HN 0.288 nan 8.360 nan 0.000 0.439 932 N N -0.654 118.080 118.700 0.057 0.000 2.309 932 N HA -0.070 4.669 4.740 -0.000 0.000 0.182 932 N C 0.471 175.992 175.510 0.018 0.000 1.018 932 N CA 0.719 53.788 53.050 0.033 0.000 0.876 932 N CB 0.235 38.745 38.487 0.040 0.000 0.972 932 N HN 0.255 nan 8.380 nan 0.000 0.434 933 V N -2.841 117.084 119.914 0.019 0.000 3.040 933 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 933 V C -2.665 173.425 176.094 -0.006 0.000 1.115 933 V CA -2.553 59.750 62.300 0.005 0.000 0.998 933 V CB 1.960 33.787 31.823 0.007 0.000 1.042 933 V HN -0.183 nan 8.190 nan 0.000 0.433 934 P HA 0.422 nan 4.420 nan 0.000 0.272 934 P C -0.738 176.543 177.300 -0.033 0.000 1.230 934 P CA 0.025 63.103 63.100 -0.036 0.000 0.788 934 P CB 0.937 32.616 31.700 -0.035 0.000 0.949 935 I N 2.929 123.465 120.570 -0.057 0.000 2.537 935 I HA 0.228 4.398 4.170 -0.000 0.000 0.276 935 I C -2.123 173.963 176.117 -0.053 0.000 1.063 935 I CA -2.554 58.723 61.300 -0.038 0.000 1.144 935 I CB 1.815 39.805 38.000 -0.017 0.000 1.252 935 I HN 0.122 nan 8.210 nan 0.000 0.480 936 P HA 0.030 nan 4.420 nan 0.000 0.272 936 P C -0.670 176.611 177.300 -0.031 0.000 1.230 936 P CA -0.253 62.827 63.100 -0.034 0.000 0.788 936 P CB 1.700 33.390 31.700 -0.017 0.000 0.949 937 C N 2.753 122.028 119.300 -0.041 0.000 2.455 937 C HA 0.741 5.201 4.460 -0.000 0.000 0.320 937 C C -0.286 174.725 174.990 0.036 0.000 1.226 937 C CA -0.217 58.779 59.018 -0.038 0.000 1.569 937 C CB 0.364 28.006 27.740 -0.163 0.000 2.200 937 C HN 0.532 nan 8.230 nan 0.000 0.491 938 V N 3.670 123.662 119.914 0.130 0.000 3.078 938 V HA 0.729 4.849 4.120 -0.000 0.000 0.311 938 V C -1.165 175.089 176.094 0.267 0.000 1.138 938 V CA -0.491 61.904 62.300 0.158 0.000 1.007 938 V CB 2.090 33.982 31.823 0.115 0.000 1.045 938 V HN 0.882 nan 8.190 nan 0.000 0.432 939 N N 1.622 120.441 118.700 0.198 0.000 2.540 939 N HA 0.540 5.280 4.740 -0.000 0.000 0.275 939 N C 0.251 175.801 175.510 0.067 0.000 1.053 939 N CA 0.272 53.405 53.050 0.139 0.000 0.876 939 N CB 1.876 40.450 38.487 0.145 0.000 1.284 939 N HN 1.183 nan 8.380 nan 0.000 0.518 940 G N 1.190 110.023 108.800 0.056 0.000 3.434 940 G HA2 0.222 4.182 3.960 -0.000 0.000 0.258 940 G HA3 0.222 4.182 3.960 -0.000 0.000 0.258 940 G C 0.594 175.498 174.900 0.006 0.000 1.128 940 G CA 0.013 45.135 45.100 0.036 0.000 0.792 940 G HN 0.418 nan 8.290 nan 0.000 0.539 941 V N 0.046 119.942 119.914 -0.030 0.000 3.137 941 V HA 0.220 4.340 4.120 -0.000 0.000 0.236 941 V C 0.559 176.610 176.094 -0.073 0.000 1.260 941 V CA 1.206 63.470 62.300 -0.059 0.000 1.244 941 V CB 0.984 32.745 31.823 -0.103 0.000 1.016 941 V HN 0.504 nan 8.190 nan 0.000 0.477 942 D N -1.587 118.756 120.400 -0.094 0.000 2.895 942 D HA 0.342 4.982 4.640 -0.000 0.000 0.320 942 D C 0.837 177.106 176.300 -0.052 0.000 1.249 942 D CA 0.316 54.267 54.000 -0.081 0.000 0.997 942 D CB 0.838 41.570 40.800 -0.114 0.000 1.430 942 D HN 0.002 nan 8.370 nan 0.000 0.558 943 G N -1.112 107.668 108.800 -0.034 0.000 3.141 943 G HA2 0.076 4.035 3.960 -0.000 0.000 0.218 943 G HA3 0.076 4.035 3.960 -0.000 0.000 0.218 943 G C -0.129 174.789 174.900 0.030 0.000 1.170 943 G CA -0.208 44.894 45.100 0.002 0.000 0.769 943 G HN 0.262 nan 8.290 nan 0.000 0.546 944 E N 2.405 122.617 120.200 0.019 0.000 2.299 944 E HA 0.160 4.510 4.350 -0.000 0.000 0.272 944 E C -2.080 174.670 176.600 0.250 0.000 1.043 944 E CA -2.010 54.459 56.400 0.115 0.000 0.895 944 E CB 1.056 30.805 29.700 0.083 0.000 1.011 944 E HN 0.213 nan 8.360 nan 0.000 0.432 945 P HA -0.018 nan 4.420 nan 0.000 0.271 945 P C 0.014 177.464 177.300 0.251 0.000 1.233 945 P CA -0.385 62.831 63.100 0.194 0.000 0.789 945 P CB 0.563 32.328 31.700 0.108 0.000 0.951 946 C N 2.769 122.115 119.300 0.077 0.000 2.502 946 C HA 0.033 4.493 4.460 -0.000 0.000 0.404 946 C C -1.575 173.273 174.990 -0.237 0.000 1.409 946 C CA -0.430 58.450 59.018 -0.230 0.000 1.648 946 C CB -1.552 26.078 27.740 -0.184 0.000 2.571 946 C HN 0.499 nan 8.230 nan 0.000 0.601 947 P HA 0.084 nan 4.420 nan 0.000 0.264 947 P C 0.191 177.522 177.300 0.051 0.000 1.193 947 P CA 0.713 63.719 63.100 -0.156 0.000 0.763 947 P CB 0.461 32.002 31.700 -0.266 0.000 0.810 948 E N 1.125 121.367 120.200 0.070 0.000 2.676 948 E HA 0.006 4.356 4.350 -0.000 0.000 0.222 948 E C 0.030 176.634 176.600 0.007 0.000 0.968 948 E CA 0.211 56.607 56.400 -0.007 0.000 1.090 948 E CB 0.371 30.056 29.700 -0.024 0.000 1.066 948 E HN 0.574 nan 8.360 nan 0.000 0.496 949 D N 0.606 121.078 120.400 0.119 0.000 2.706 949 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 949 D C 0.353 176.715 176.300 0.104 0.000 1.231 949 D CA -0.393 53.657 54.000 0.082 0.000 0.828 949 D CB -0.775 40.073 40.800 0.081 0.000 1.015 949 D HN 0.172 nan 8.370 nan 0.000 0.484 950 Y N -2.325 117.890 120.300 -0.142 0.000 2.750 950 Y HA 0.601 5.151 4.550 -0.000 0.000 0.335 950 Y C -1.759 174.027 175.900 -0.191 0.000 1.252 950 Y CA -1.671 56.291 58.100 -0.230 0.000 1.064 950 Y CB 0.929 39.200 38.460 -0.314 0.000 1.321 950 Y HN -0.212 nan 8.280 nan 0.000 0.451 951 K N 1.574 121.703 120.400 -0.453 0.000 2.394 951 K HA 0.340 4.660 4.320 -0.000 0.000 0.260 951 K C -2.086 174.379 176.600 -0.226 0.000 0.967 951 K CA -0.775 55.259 56.287 -0.422 0.000 0.855 951 K CB 0.570 32.905 32.500 -0.276 0.000 1.101 951 K HN 0.727 nan 8.250 nan 0.000 0.433 952 Y N 6.287 126.349 120.300 -0.396 0.000 2.569 952 Y HA 0.237 4.787 4.550 -0.000 0.000 0.332 952 Y C -0.023 175.822 175.900 -0.092 0.000 1.120 952 Y CA -0.003 58.059 58.100 -0.063 0.000 1.416 952 Y CB 0.245 38.682 38.460 -0.039 0.000 1.210 952 Y HN 0.562 nan 8.280 nan 0.000 0.528 953 I N 1.993 122.420 120.570 -0.238 0.000 2.608 953 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 953 I C 0.391 176.350 176.117 -0.263 0.000 1.049 953 I CA -0.605 60.577 61.300 -0.197 0.000 1.063 953 I CB 2.379 40.303 38.000 -0.126 0.000 1.248 953 I HN 0.539 nan 8.210 nan 0.000 0.424 954 S N 2.139 117.775 115.700 -0.106 0.000 2.503 954 S HA 0.273 4.743 4.470 -0.000 0.000 0.217 954 S C 0.369 174.962 174.600 -0.012 0.000 0.999 954 S CA -0.039 58.188 58.200 0.045 0.000 0.914 954 S CB -0.305 63.015 63.200 0.199 0.000 0.782 954 S HN 0.808 nan 8.310 nan 0.000 0.520 955 E N 1.205 121.371 120.200 -0.057 0.000 2.312 955 E HA 0.399 4.749 4.350 -0.000 0.000 0.267 955 E C -1.168 175.384 176.600 -0.079 0.000 0.894 955 E CA -1.121 55.250 56.400 -0.048 0.000 0.773 955 E CB 0.824 30.511 29.700 -0.021 0.000 1.241 955 E HN 0.079 nan 8.360 nan 0.000 0.432 956 N N 0.940 119.599 118.700 -0.068 0.000 2.353 956 N HA 0.000 4.740 4.740 -0.000 0.000 0.248 956 N C -0.176 175.277 175.510 -0.096 0.000 1.240 956 N CA 0.212 53.219 53.050 -0.072 0.000 0.862 956 N CB 0.207 38.664 38.487 -0.050 0.000 1.086 956 N HN 0.516 nan 8.380 nan 0.000 0.453 957 C N -0.062 119.170 119.300 -0.113 0.000 2.668 957 C HA 0.738 5.198 4.460 -0.000 0.000 0.355 957 C C -0.127 174.772 174.990 -0.150 0.000 1.277 957 C CA -0.860 58.059 59.018 -0.165 0.000 1.787 957 C CB 1.037 28.612 27.740 -0.275 0.000 2.233 957 C HN 0.665 nan 8.230 nan 0.000 0.495 958 E N -0.058 120.039 120.200 -0.172 0.000 2.288 958 E HA 0.505 4.855 4.350 -0.000 0.000 0.268 958 E C 0.182 176.687 176.600 -0.158 0.000 0.885 958 E CA -0.341 55.974 56.400 -0.141 0.000 0.767 958 E CB 2.605 32.220 29.700 -0.142 0.000 1.220 958 E HN 0.889 nan 8.360 nan 0.000 0.427 959 T N -1.588 112.903 114.554 -0.105 0.000 3.538 959 T HA 0.046 4.396 4.350 -0.000 0.000 0.204 959 T C 1.082 175.747 174.700 -0.058 0.000 0.870 959 T CA 0.105 62.151 62.100 -0.090 0.000 1.727 959 T CB -0.543 68.294 68.868 -0.051 0.000 1.685 959 T HN 0.427 nan 8.240 nan 0.000 0.454 960 S N 1.706 117.391 115.700 -0.024 0.000 2.560 960 S HA 0.286 4.756 4.470 -0.000 0.000 0.284 960 S C 0.280 174.868 174.600 -0.022 0.000 1.327 960 S CA -0.523 57.671 58.200 -0.011 0.000 1.055 960 S CB 0.132 63.342 63.200 0.017 0.000 0.868 960 S HN 0.675 nan 8.310 nan 0.000 0.506 961 T N 3.448 117.985 114.554 -0.027 0.000 2.901 961 T HA 0.175 4.525 4.350 -0.000 0.000 0.301 961 T C 1.152 175.830 174.700 -0.038 0.000 1.012 961 T CA -0.513 61.555 62.100 -0.054 0.000 1.135 961 T CB -0.067 68.769 68.868 -0.053 0.000 0.936 961 T HN 0.641 nan 8.240 nan 0.000 0.539 962 M N 3.681 123.209 119.600 -0.119 0.000 2.561 962 M HA 0.120 4.600 4.480 -0.000 0.000 0.238 962 M C 1.155 177.408 176.300 -0.079 0.000 1.131 962 M CA 0.280 55.506 55.300 -0.122 0.000 1.046 962 M CB -1.698 30.596 32.600 -0.510 0.000 1.532 962 M HN 0.845 nan 8.290 nan 0.000 0.497 963 N N 1.990 120.637 118.700 -0.089 0.000 2.714 963 N HA -0.179 4.561 4.740 -0.000 0.000 0.253 963 N C -0.765 174.710 175.510 -0.058 0.000 1.024 963 N CA 0.213 53.236 53.050 -0.046 0.000 0.726 963 N CB -1.372 37.130 38.487 0.025 0.000 0.908 963 N HN 0.431 nan 8.380 nan 0.000 0.542 964 I N -0.029 120.419 120.570 -0.204 0.000 2.710 964 I HA -0.072 4.098 4.170 -0.000 0.000 0.286 964 I C 0.955 177.002 176.117 -0.117 0.000 1.181 964 I CA 0.058 61.212 61.300 -0.244 0.000 1.430 964 I CB 0.204 37.889 38.000 -0.524 0.000 1.367 964 I HN 0.257 nan 8.210 nan 0.000 0.577 965 D N 6.708 127.086 120.400 -0.035 0.000 2.398 965 D HA 0.034 4.674 4.640 -0.000 0.000 0.250 965 D C 0.925 177.225 176.300 -0.000 0.000 1.287 965 D CA 0.212 54.222 54.000 0.018 0.000 0.992 965 D CB 0.347 41.224 40.800 0.128 0.000 1.071 965 D HN 0.363 nan 8.370 nan 0.000 0.514 966 R N 2.127 122.603 120.500 -0.040 0.000 2.317 966 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 966 R C 0.601 176.885 176.300 -0.027 0.000 0.914 966 R CA -0.424 55.671 56.100 -0.007 0.000 1.060 966 R CB -0.013 30.269 30.300 -0.030 0.000 1.015 966 R HN 0.275 nan 8.270 nan 0.000 0.498 967 N N 2.440 121.072 118.700 -0.114 0.000 2.332 967 N HA -0.149 4.591 4.740 -0.000 0.000 0.274 967 N C 0.975 176.419 175.510 -0.110 0.000 1.351 967 N CA 0.327 53.241 53.050 -0.226 0.000 0.875 967 N CB 0.441 38.529 38.487 -0.666 0.000 1.140 967 N HN 0.230 nan 8.380 nan 0.000 0.489 968 I N 3.141 123.674 120.570 -0.061 0.000 2.335 968 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 968 I C 1.896 178.026 176.117 0.022 0.000 1.129 968 I CA 1.522 62.816 61.300 -0.011 0.000 1.402 968 I CB -0.057 37.928 38.000 -0.026 0.000 1.069 968 I HN 0.718 nan 8.210 nan 0.000 0.424 969 T N -3.593 110.970 114.554 0.015 0.000 3.072 969 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 969 T C 1.434 176.289 174.700 0.258 0.000 1.127 969 T CA 0.971 63.135 62.100 0.107 0.000 1.107 969 T CB -0.737 68.187 68.868 0.095 0.000 0.910 969 T HN 0.553 nan 8.240 nan 0.000 0.513 970 H N 0.010 119.114 119.070 0.057 0.000 2.539 970 H HA 0.363 4.919 4.556 -0.000 0.000 0.267 970 H C 0.103 175.477 175.328 0.078 0.000 0.982 970 H CA -0.575 55.508 56.048 0.058 0.000 1.146 970 H CB 0.182 29.976 29.762 0.053 0.000 1.382 970 H HN 0.302 nan 8.280 nan 0.000 0.577 971 L N 2.546 123.900 121.223 0.218 0.000 2.313 971 L HA 0.079 4.418 4.340 -0.000 0.000 0.282 971 L C 0.199 177.210 176.870 0.235 0.000 1.092 971 L CA -0.103 54.856 54.840 0.198 0.000 0.831 971 L CB 1.033 43.195 42.059 0.171 0.000 1.159 971 L HN 0.184 nan 8.230 nan 0.000 0.442 972 Q N 4.223 124.098 119.800 0.124 0.000 2.327 972 Q HA 0.280 4.620 4.340 -0.000 0.000 0.254 972 Q C -0.659 175.405 176.000 0.106 0.000 0.952 972 Q CA -0.167 55.651 55.803 0.026 0.000 0.884 972 Q CB 1.045 29.714 28.738 -0.115 0.000 1.224 972 Q HN 0.564 nan 8.270 nan 0.000 0.422 973 H N -1.386 117.686 119.070 0.004 0.000 3.014 973 H HA 0.438 4.994 4.556 -0.000 0.000 0.337 973 H C -0.870 174.468 175.328 0.017 0.000 1.320 973 H CA -1.165 54.898 56.048 0.026 0.000 1.128 973 H CB 0.425 30.210 29.762 0.038 0.000 1.862 973 H HN 0.858 nan 8.280 nan 0.000 0.536 974 C N 0.537 119.912 119.300 0.125 0.000 2.325 974 C HA 0.682 5.142 4.460 -0.000 0.000 0.370 974 C C 1.494 176.555 174.990 0.117 0.000 1.217 974 C CA 0.182 59.233 59.018 0.056 0.000 2.254 974 C CB 0.862 28.637 27.740 0.058 0.000 2.282 974 C HN 0.925 nan 8.230 nan 0.000 0.564 975 T N -2.211 112.382 114.554 0.065 0.000 3.174 975 T HA 0.231 4.581 4.350 -0.000 0.000 0.269 975 T C 0.314 175.054 174.700 0.067 0.000 1.017 975 T CA -0.244 61.903 62.100 0.079 0.000 0.899 975 T CB -1.167 67.727 68.868 0.044 0.000 1.077 975 T HN 0.831 nan 8.240 nan 0.000 0.552 976 C N 2.395 121.734 119.300 0.065 0.000 2.662 976 C HA 0.413 4.873 4.460 -0.000 0.000 0.420 976 C C 1.949 176.981 174.990 0.070 0.000 1.314 976 C CA -0.517 58.533 59.018 0.053 0.000 1.963 976 C CB 0.179 27.948 27.740 0.049 0.000 2.686 976 C HN 0.606 nan 8.230 nan 0.000 0.609 977 V N -0.660 119.281 119.914 0.045 0.000 3.346 977 V HA 0.194 4.314 4.120 -0.000 0.000 0.309 977 V C 0.570 176.651 176.094 -0.021 0.000 1.457 977 V CA 0.186 62.511 62.300 0.042 0.000 1.069 977 V CB -0.678 31.172 31.823 0.045 0.000 0.944 977 V HN 0.884 nan 8.190 nan 0.000 0.449 978 D N 1.621 122.011 120.400 -0.018 0.000 2.446 978 D HA 0.071 4.711 4.640 -0.000 0.000 0.288 978 D C 0.614 176.893 176.300 -0.036 0.000 1.195 978 D CA 0.480 54.452 54.000 -0.046 0.000 1.095 978 D CB 0.028 40.810 40.800 -0.030 0.000 1.153 978 D HN 0.290 nan 8.370 nan 0.000 0.568 979 D N -1.794 118.589 120.400 -0.028 0.000 2.358 979 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 979 D C 0.134 176.453 176.300 0.032 0.000 1.123 979 D CA -0.670 53.328 54.000 -0.002 0.000 0.833 979 D CB -1.191 39.600 40.800 -0.014 0.000 0.946 979 D HN 0.423 nan 8.370 nan 0.000 0.505 980 C N 0.687 120.006 119.300 0.032 0.000 4.432 980 C HA -0.160 4.300 4.460 -0.000 0.000 0.294 980 C C 1.862 176.874 174.990 0.037 0.000 1.398 980 C CA 0.824 59.868 59.018 0.043 0.000 1.988 980 C CB -3.219 24.564 27.740 0.072 0.000 1.251 980 C HN 0.610 nan 8.230 nan 0.000 0.791 981 S N -0.827 114.886 115.700 0.021 0.000 2.575 981 S HA 0.244 4.714 4.470 -0.000 0.000 0.215 981 S C 0.625 175.223 174.600 -0.003 0.000 0.966 981 S CA 0.607 58.816 58.200 0.016 0.000 0.911 981 S CB 0.115 63.323 63.200 0.014 0.000 0.780 981 S HN 1.241 nan 8.310 nan 0.000 0.514 982 S N 1.631 117.326 115.700 -0.008 0.000 2.672 982 S HA 0.432 4.902 4.470 -0.000 0.000 0.276 982 S C 1.037 175.617 174.600 -0.033 0.000 1.207 982 S CA -0.023 58.165 58.200 -0.019 0.000 1.002 982 S CB 1.405 64.595 63.200 -0.016 0.000 0.998 982 S HN 0.424 nan 8.310 nan 0.000 0.542 983 S N 0.380 116.055 115.700 -0.043 0.000 2.561 983 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 983 S C 1.189 175.756 174.600 -0.054 0.000 0.977 983 S CA 0.424 58.587 58.200 -0.062 0.000 0.926 983 S CB -0.768 62.392 63.200 -0.066 0.000 0.769 983 S HN 0.817 nan 8.310 nan 0.000 0.533 984 N N 0.586 119.263 118.700 -0.039 0.000 2.412 984 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 984 N C 0.092 175.584 175.510 -0.030 0.000 1.101 984 N CA -0.034 52.995 53.050 -0.034 0.000 0.881 984 N CB 0.090 38.562 38.487 -0.026 0.000 0.969 984 N HN 0.478 nan 8.380 nan 0.000 0.459 985 C N 1.726 121.011 119.300 -0.024 0.000 2.592 985 C HA 0.004 4.464 4.460 -0.000 0.000 0.408 985 C C 2.177 177.153 174.990 -0.024 0.000 1.436 985 C CA -0.428 58.583 59.018 -0.010 0.000 1.595 985 C CB -1.408 26.335 27.740 0.005 0.000 2.487 985 C HN 0.473 nan 8.230 nan 0.000 0.610 986 L N 5.522 126.729 121.223 -0.028 0.000 2.042 986 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 986 L C 2.428 179.270 176.870 -0.047 0.000 1.076 986 L CA 2.286 57.093 54.840 -0.055 0.000 0.749 986 L CB -0.259 41.750 42.059 -0.084 0.000 0.893 986 L HN 0.934 nan 8.230 nan 0.000 0.432 987 C N -0.149 119.152 119.300 0.002 0.000 2.429 987 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 987 C C 2.803 177.831 174.990 0.064 0.000 1.262 987 C CA 0.573 59.624 59.018 0.054 0.000 1.733 987 C CB -1.951 25.859 27.740 0.118 0.000 2.010 987 C HN 0.765 nan 8.230 nan 0.000 0.483 988 G N -0.152 108.661 108.800 0.022 0.000 2.440 988 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 988 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 988 G C 1.582 176.442 174.900 -0.066 0.000 1.154 988 G CA 0.665 45.744 45.100 -0.035 0.000 0.767 988 G HN 0.694 nan 8.290 nan 0.000 0.552 989 Q N -0.392 119.370 119.800 -0.064 0.000 2.167 989 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 989 Q C 2.615 178.578 176.000 -0.061 0.000 0.970 989 Q CA 0.516 56.275 55.803 -0.073 0.000 0.855 989 Q CB -0.180 28.512 28.738 -0.076 0.000 0.911 989 Q HN 0.434 nan 8.270 nan 0.000 0.438 990 L N 0.096 121.270 121.223 -0.083 0.000 2.141 990 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 990 L C 1.799 178.705 176.870 0.061 0.000 1.094 990 L CA 0.788 55.519 54.840 -0.182 0.000 0.763 990 L CB -0.088 41.681 42.059 -0.483 0.000 0.908 990 L HN 0.099 nan 8.230 nan 0.000 0.437 991 S N -0.637 115.191 115.700 0.212 0.000 2.650 991 S HA 0.143 4.613 4.470 -0.000 0.000 0.219 991 S C 1.310 176.098 174.600 0.314 0.000 0.960 991 S CA 0.221 58.643 58.200 0.370 0.000 0.925 991 S CB 0.122 63.514 63.200 0.321 0.000 0.775 991 S HN 0.372 nan 8.310 nan 0.000 0.525 992 I N -0.969 119.684 120.570 0.138 0.000 4.556 992 I HA -0.380 3.790 4.170 -0.000 0.000 0.051 992 I C 0.375 176.399 176.117 -0.156 0.000 0.616 992 I CA 1.732 63.066 61.300 0.058 0.000 0.936 992 I CB -0.753 37.391 38.000 0.239 0.000 0.846 992 I HN 0.475 nan 8.210 nan 0.000 0.161 993 R N 0.444 120.684 120.500 -0.434 0.000 2.734 993 R HA 0.676 5.016 4.340 -0.000 0.000 0.271 993 R C -0.837 175.010 176.300 -0.755 0.000 1.021 993 R CA -0.525 55.213 56.100 -0.604 0.000 0.893 993 R CB 1.742 31.590 30.300 -0.753 0.000 1.244 993 R HN 0.212 nan 8.270 nan 0.000 0.464 994 C N 1.599 120.621 119.300 -0.463 0.000 2.648 994 C HA 0.231 4.690 4.460 -0.000 0.000 0.415 994 C C 0.256 174.952 174.990 -0.490 0.000 1.366 994 C CA -0.326 58.480 59.018 -0.352 0.000 1.756 994 C CB -0.926 26.738 27.740 -0.127 0.000 2.549 994 C HN 0.885 nan 8.230 nan 0.000 0.597 995 W N 3.327 124.480 121.300 -0.245 0.000 3.316 995 W HA 0.278 4.938 4.660 -0.000 0.000 0.327 995 W C -0.055 176.353 176.519 -0.184 0.000 1.232 995 W CA -0.581 56.662 57.345 -0.170 0.000 1.805 995 W CB -0.194 29.226 29.460 -0.066 0.000 1.090 995 W HN 0.609 nan 8.180 nan 0.000 0.654 996 Y N 2.224 122.613 120.300 0.148 0.000 2.326 996 Y HA 0.181 4.731 4.550 -0.000 0.000 0.337 996 Y C 0.911 176.855 175.900 0.074 0.000 1.023 996 Y CA -2.059 56.099 58.100 0.096 0.000 1.143 996 Y CB 0.029 38.540 38.460 0.085 0.000 1.183 996 Y HN -0.054 nan 8.280 nan 0.000 0.485 997 D N 1.533 122.078 120.400 0.242 0.000 2.380 997 D HA 0.028 4.668 4.640 -0.000 0.000 0.254 997 D C 1.016 177.393 176.300 0.128 0.000 1.288 997 D CA -0.449 53.641 54.000 0.150 0.000 1.008 997 D CB 0.588 41.462 40.800 0.122 0.000 1.099 997 D HN 0.583 nan 8.370 nan 0.000 0.537 998 K N -1.024 119.427 120.400 0.086 0.000 2.283 998 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 998 K C 0.066 176.700 176.600 0.055 0.000 1.048 998 K CA 1.119 57.444 56.287 0.064 0.000 0.948 998 K CB -0.148 32.379 32.500 0.046 0.000 0.742 998 K HN 0.252 nan 8.250 nan 0.000 0.458 999 D N 0.467 120.905 120.400 0.063 0.000 2.340 999 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 999 D C 0.744 177.073 176.300 0.048 0.000 1.081 999 D CA 0.754 54.785 54.000 0.052 0.000 0.842 999 D CB 0.833 41.667 40.800 0.056 0.000 0.934 999 D HN 0.523 nan 8.370 nan 0.000 0.511 1000 G N 1.662 110.491 108.800 0.049 0.000 2.143 1000 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 1000 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 1000 G C 0.295 175.245 174.900 0.083 0.000 0.981 1000 G CA -0.301 44.788 45.100 -0.019 0.000 0.665 1000 G HN 0.273 nan 8.290 nan 0.000 0.528 1001 R N -0.431 120.169 120.500 0.166 0.000 2.540 1001 R HA 0.612 4.952 4.340 -0.000 0.000 0.287 1001 R C 0.829 177.267 176.300 0.231 0.000 0.980 1001 R CA -0.923 55.304 56.100 0.212 0.000 0.966 1001 R CB 1.147 31.539 30.300 0.153 0.000 1.106 1001 R HN 0.208 nan 8.270 nan 0.000 0.480 1002 L N 3.461 124.761 121.223 0.129 0.000 2.525 1002 L HA 0.013 4.353 4.340 -0.000 0.000 0.278 1002 L C 0.477 177.398 176.870 0.086 0.000 1.218 1002 L CA 0.127 54.938 54.840 -0.049 0.000 0.878 1002 L CB 0.011 41.759 42.059 -0.517 0.000 1.127 1002 L HN 0.362 nan 8.230 nan 0.000 0.492 1003 L N 3.523 124.863 121.223 0.195 0.000 2.483 1003 L HA -0.038 4.302 4.340 -0.000 0.000 0.276 1003 L C 1.526 178.522 176.870 0.211 0.000 1.213 1003 L CA 0.075 55.053 54.840 0.230 0.000 0.843 1003 L CB 0.194 42.448 42.059 0.326 0.000 1.107 1003 L HN 0.697 nan 8.230 nan 0.000 0.487 1004 Q N 1.079 120.977 119.800 0.162 0.000 2.197 1004 Q HA -0.236 4.104 4.340 -0.000 0.000 0.207 1004 Q C 1.370 177.461 176.000 0.152 0.000 0.984 1004 Q CA 1.859 57.744 55.803 0.136 0.000 0.869 1004 Q CB 0.063 28.864 28.738 0.105 0.000 0.906 1004 Q HN 0.620 nan 8.270 nan 0.000 0.426 1005 E N -0.164 120.152 120.200 0.192 0.000 2.427 1005 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 1005 E C -0.137 176.539 176.600 0.127 0.000 1.028 1005 E CA -0.067 56.441 56.400 0.179 0.000 0.864 1005 E CB -0.114 29.725 29.700 0.231 0.000 0.813 1005 E HN 0.193 nan 8.360 nan 0.000 0.514 1006 F N 2.607 122.530 119.950 -0.045 0.000 2.612 1006 F HA -0.077 4.450 4.527 -0.000 0.000 0.389 1006 F C 0.688 176.306 175.800 -0.304 0.000 1.055 1006 F CA -0.248 57.529 58.000 -0.372 0.000 1.232 1006 F CB 0.335 39.136 39.000 -0.331 0.000 1.044 1006 F HN -0.121 nan 8.300 nan 0.000 0.560 1007 N N 5.962 124.110 118.700 -0.920 0.000 2.400 1007 N HA -0.015 4.725 4.740 -0.000 0.000 0.267 1007 N C 0.401 175.679 175.510 -0.387 0.000 1.208 1007 N CA 0.330 53.052 53.050 -0.547 0.000 0.951 1007 N CB 0.398 38.570 38.487 -0.525 0.000 1.227 1007 N HN 0.672 nan 8.380 nan 0.000 0.488 1008 K N 3.075 123.447 120.400 -0.046 0.000 2.459 1008 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 1008 K C 1.182 177.825 176.600 0.072 0.000 1.030 1008 K CA 0.317 56.673 56.287 0.115 0.000 1.026 1008 K CB 0.586 33.180 32.500 0.157 0.000 0.809 1008 K HN 0.479 nan 8.250 nan 0.000 0.504 1009 I N 0.759 121.333 120.570 0.007 0.000 2.429 1009 I HA -0.028 4.142 4.170 -0.000 0.000 0.247 1009 I C 0.454 176.573 176.117 0.004 0.000 1.099 1009 I CA 1.014 62.329 61.300 0.024 0.000 1.422 1009 I CB -0.105 37.902 38.000 0.012 0.000 1.112 1009 I HN 0.010 nan 8.210 nan 0.000 0.430 1010 E N 1.617 121.777 120.200 -0.066 0.000 2.795 1010 E HA 0.330 4.680 4.350 -0.000 0.000 0.226 1010 E C -2.364 174.121 176.600 -0.192 0.000 1.088 1010 E CA -1.961 54.391 56.400 -0.080 0.000 0.812 1010 E CB 1.349 31.010 29.700 -0.065 0.000 1.328 1010 E HN 0.095 nan 8.360 nan 0.000 0.410 1011 P HA 0.096 nan 4.420 nan 0.000 0.268 1011 P C -2.225 174.914 177.300 -0.268 0.000 1.205 1011 P CA -0.857 62.042 63.100 -0.335 0.000 0.771 1011 P CB 0.060 31.786 31.700 0.044 0.000 0.858 1012 P HA 0.132 nan 4.420 nan 0.000 0.274 1012 P C -0.446 176.872 177.300 0.030 0.000 1.246 1012 P CA -0.169 62.852 63.100 -0.132 0.000 0.795 1012 P CB 0.691 32.329 31.700 -0.104 0.000 1.006 1013 L N 1.214 122.519 121.223 0.135 0.000 2.410 1013 L HA 0.256 4.596 4.340 -0.000 0.000 0.273 1013 L C 0.756 177.731 176.870 0.175 0.000 1.152 1013 L CA -0.232 54.694 54.840 0.144 0.000 0.855 1013 L CB -0.138 42.064 42.059 0.239 0.000 1.129 1013 L HN 0.234 nan 8.230 nan 0.000 0.463 1014 I N 3.367 123.971 120.570 0.057 0.000 2.336 1014 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 1014 I C -0.667 175.430 176.117 -0.033 0.000 0.991 1014 I CA -0.166 61.205 61.300 0.118 0.000 1.227 1014 I CB 1.014 39.078 38.000 0.107 0.000 1.366 1014 I HN 0.357 nan 8.210 nan 0.000 0.466 1015 F N 5.118 125.199 119.950 0.218 0.000 2.347 1015 F HA 0.334 4.861 4.527 -0.000 0.000 0.366 1015 F C 0.714 176.613 175.800 0.165 0.000 1.107 1015 F CA -0.611 57.515 58.000 0.210 0.000 1.058 1015 F CB 0.767 39.855 39.000 0.146 0.000 1.236 1015 F HN 0.421 nan 8.300 nan 0.000 0.456 1016 E N 1.623 121.980 120.200 0.261 0.000 2.374 1016 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 1016 E C -0.296 176.426 176.600 0.205 0.000 1.101 1016 E CA -0.613 55.923 56.400 0.226 0.000 0.907 1016 E CB 0.982 30.780 29.700 0.164 0.000 1.014 1016 E HN 0.517 nan 8.360 nan 0.000 0.427 1017 C N 2.330 121.733 119.300 0.172 0.000 2.727 1017 C HA 0.075 4.535 4.460 -0.000 0.000 0.401 1017 C C 0.684 175.746 174.990 0.119 0.000 1.294 1017 C CA -0.255 58.850 59.018 0.146 0.000 2.134 1017 C CB -1.063 26.755 27.740 0.130 0.000 2.724 1017 C HN 0.823 nan 8.230 nan 0.000 0.677 1018 N N 0.207 118.974 118.700 0.111 0.000 3.157 1018 N HA 0.272 5.012 4.740 -0.000 0.000 0.291 1018 N C 0.273 175.813 175.510 0.049 0.000 1.515 1018 N CA -0.785 52.315 53.050 0.083 0.000 0.807 1018 N CB 0.328 38.879 38.487 0.106 0.000 1.672 1018 N HN 0.604 nan 8.380 nan 0.000 0.592 1019 Q N -1.183 118.632 119.800 0.024 0.000 2.437 1019 Q HA 0.033 4.373 4.340 -0.000 0.000 0.210 1019 Q C 0.810 176.781 176.000 -0.049 0.000 0.972 1019 Q CA 1.648 57.444 55.803 -0.011 0.000 0.903 1019 Q CB -0.411 28.318 28.738 -0.014 0.000 0.967 1019 Q HN 0.685 nan 8.270 nan 0.000 0.486 1020 A N 0.482 123.262 122.820 -0.066 0.000 2.095 1020 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 1020 A C 1.017 178.455 177.584 -0.242 0.000 1.162 1020 A CA -0.021 51.874 52.037 -0.237 0.000 0.753 1020 A CB -0.100 18.691 19.000 -0.348 0.000 0.840 1020 A HN 0.458 nan 8.150 nan 0.000 0.468 1021 C N 0.154 119.455 119.300 0.002 0.000 2.689 1021 C HA 0.249 4.709 4.460 -0.000 0.000 0.409 1021 C C 2.132 177.171 174.990 0.082 0.000 1.293 1021 C CA 0.178 59.266 59.018 0.116 0.000 2.136 1021 C CB 0.566 28.390 27.740 0.139 0.000 2.719 1021 C HN 0.563 nan 8.230 nan 0.000 0.644 1022 S N 0.388 116.164 115.700 0.127 0.000 2.453 1022 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 1022 S C 1.021 175.718 174.600 0.162 0.000 1.005 1022 S CA 0.646 58.918 58.200 0.119 0.000 0.949 1022 S CB -0.319 62.955 63.200 0.123 0.000 0.774 1022 S HN 0.952 nan 8.310 nan 0.000 0.510 1023 C N 0.347 119.750 119.300 0.171 0.000 2.633 1023 C HA 0.482 4.942 4.460 -0.000 0.000 0.345 1023 C C 0.477 175.667 174.990 0.333 0.000 1.384 1023 C CA -1.795 57.367 59.018 0.240 0.000 2.418 1023 C CB -0.950 26.891 27.740 0.169 0.000 2.425 1023 C HN 0.446 nan 8.230 nan 0.000 0.705 1024 W N 0.195 121.507 121.300 0.021 0.000 2.215 1024 W HA 0.518 5.178 4.660 -0.000 0.000 0.342 1024 W C 1.734 178.262 176.519 0.016 0.000 1.237 1024 W CA -0.468 56.886 57.345 0.015 0.000 1.283 1024 W CB 0.163 29.630 29.460 0.012 0.000 1.131 1024 W HN 0.791 nan 8.180 nan 0.000 0.606 1025 R N 2.025 122.623 120.500 0.163 0.000 2.200 1025 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 1025 R C 1.146 177.516 176.300 0.117 0.000 1.127 1025 R CA 1.908 58.063 56.100 0.092 0.000 0.989 1025 R CB -0.706 29.606 30.300 0.020 0.000 0.869 1025 R HN 0.500 nan 8.270 nan 0.000 0.459 1026 N N -0.302 118.508 118.700 0.183 0.000 2.276 1026 N HA -0.011 4.729 4.740 -0.000 0.000 0.212 1026 N C 0.200 175.773 175.510 0.106 0.000 1.127 1026 N CA 0.185 53.314 53.050 0.132 0.000 0.834 1026 N CB -1.176 37.397 38.487 0.143 0.000 1.014 1026 N HN 0.358 nan 8.380 nan 0.000 0.491 1027 C N 0.215 119.588 119.300 0.120 0.000 2.705 1027 C HA 0.326 4.786 4.460 -0.000 0.000 0.348 1027 C C 1.529 176.562 174.990 0.072 0.000 1.386 1027 C CA -0.730 58.343 59.018 0.093 0.000 2.361 1027 C CB 0.728 28.535 27.740 0.111 0.000 2.486 1027 C HN 0.278 nan 8.230 nan 0.000 0.728 1028 K N 0.938 121.382 120.400 0.073 0.000 2.525 1028 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 1028 K C 0.466 177.152 176.600 0.143 0.000 1.029 1028 K CA 0.659 56.995 56.287 0.082 0.000 1.029 1028 K CB -0.563 31.988 32.500 0.085 0.000 0.814 1028 K HN 0.722 nan 8.250 nan 0.000 0.503 1029 N N 1.303 120.099 118.700 0.161 0.000 2.635 1029 N HA 0.078 4.818 4.740 -0.000 0.000 0.307 1029 N C -0.598 175.031 175.510 0.197 0.000 1.433 1029 N CA -0.079 53.131 53.050 0.266 0.000 0.973 1029 N CB 0.145 38.761 38.487 0.215 0.000 1.304 1029 N HN -0.025 nan 8.380 nan 0.000 0.507 1030 R N -0.414 120.121 120.500 0.059 0.000 2.569 1030 R HA 0.187 4.527 4.340 -0.000 0.000 0.429 1030 R C 0.563 176.768 176.300 -0.158 0.000 0.994 1030 R CA -0.038 56.056 56.100 -0.011 0.000 1.089 1030 R CB 0.290 30.596 30.300 0.010 0.000 1.420 1030 R HN -0.005 nan 8.270 nan 0.000 0.615 1031 V N 0.056 119.757 119.914 -0.355 0.000 2.237 1031 V HA -0.236 3.884 4.120 -0.000 0.000 0.245 1031 V C 2.162 177.939 176.094 -0.529 0.000 1.046 1031 V CA 1.950 63.956 62.300 -0.491 0.000 1.007 1031 V CB -0.123 31.175 31.823 -0.875 0.000 0.638 1031 V HN 0.159 nan 8.190 nan 0.000 0.445 1032 V N 1.270 120.837 119.914 -0.579 0.000 2.343 1032 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 1032 V C 2.566 178.336 176.094 -0.540 0.000 1.051 1032 V CA 2.331 64.069 62.300 -0.936 0.000 1.036 1032 V CB -1.034 30.428 31.823 -0.601 0.000 0.654 1032 V HN 0.837 nan 8.190 nan 0.000 0.451 1033 Q N -0.241 119.394 119.800 -0.274 0.000 2.436 1033 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 1033 Q C 1.823 177.757 176.000 -0.111 0.000 0.965 1033 Q CA 1.606 57.319 55.803 -0.150 0.000 0.910 1033 Q CB -0.293 28.398 28.738 -0.078 0.000 0.980 1033 Q HN 0.542 nan 8.270 nan 0.000 0.491 1034 S N 0.116 115.731 115.700 -0.142 0.000 2.558 1034 S HA 0.310 4.780 4.470 -0.000 0.000 0.217 1034 S C 0.792 175.380 174.600 -0.021 0.000 0.975 1034 S CA 0.363 58.520 58.200 -0.071 0.000 0.912 1034 S CB 0.320 63.479 63.200 -0.069 0.000 0.776 1034 S HN 0.805 nan 8.310 nan 0.000 0.526 1035 G N 1.532 110.319 108.800 -0.021 0.000 2.660 1035 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.247 1035 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.247 1035 G C -0.530 174.545 174.900 0.292 0.000 1.328 1035 G CA -0.823 44.362 45.100 0.141 0.000 0.884 1035 G HN 0.297 nan 8.290 nan 0.000 0.531 1036 I N 1.068 121.780 120.570 0.236 0.000 2.556 1036 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 1036 I C 1.385 177.560 176.117 0.096 0.000 1.114 1036 I CA 0.389 61.777 61.300 0.146 0.000 1.418 1036 I CB 1.111 39.154 38.000 0.072 0.000 1.394 1036 I HN 0.623 nan 8.210 nan 0.000 0.552 1037 K N 4.480 124.923 120.400 0.072 0.000 2.425 1037 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 1037 K C 0.049 176.661 176.600 0.019 0.000 1.128 1037 K CA 0.090 56.406 56.287 0.049 0.000 1.000 1037 K CB 0.914 33.451 32.500 0.062 0.000 0.961 1037 K HN 0.595 nan 8.250 nan 0.000 0.555 1038 V N 0.257 120.168 119.914 -0.003 0.000 2.863 1038 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 1038 V C -0.227 175.860 176.094 -0.012 0.000 1.061 1038 V CA -1.115 61.178 62.300 -0.013 0.000 1.024 1038 V CB 1.226 33.030 31.823 -0.031 0.000 1.049 1038 V HN 0.005 nan 8.190 nan 0.000 0.471 1039 R N 3.255 123.749 120.500 -0.010 0.000 2.202 1039 R HA 0.644 4.984 4.340 -0.000 0.000 0.334 1039 R C -0.630 175.663 176.300 -0.012 0.000 1.036 1039 R CA -0.239 55.855 56.100 -0.010 0.000 0.878 1039 R CB 0.450 30.744 30.300 -0.010 0.000 1.067 1039 R HN 0.806 nan 8.270 nan 0.000 0.457 1040 L N 1.254 122.474 121.223 -0.005 0.000 2.286 1040 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 1040 L C 0.074 176.952 176.870 0.013 0.000 1.012 1040 L CA -0.908 53.935 54.840 0.005 0.000 0.818 1040 L CB 1.643 43.714 42.059 0.019 0.000 1.337 1040 L HN 0.349 nan 8.230 nan 0.000 0.438 1041 Q N 1.372 121.191 119.800 0.032 0.000 2.271 1041 Q HA 0.370 4.710 4.340 -0.000 0.000 0.268 1041 Q C -1.700 174.382 176.000 0.138 0.000 1.021 1041 Q CA -0.868 54.967 55.803 0.053 0.000 0.802 1041 Q CB 2.664 31.413 28.738 0.019 0.000 1.282 1041 Q HN 0.460 nan 8.270 nan 0.000 0.431 1042 L N 5.774 127.050 121.223 0.089 0.000 2.360 1042 L HA 0.382 4.722 4.340 -0.000 0.000 0.276 1042 L C -1.427 175.586 176.870 0.239 0.000 1.121 1042 L CA 0.379 55.255 54.840 0.061 0.000 0.845 1042 L CB -0.052 41.868 42.059 -0.231 0.000 1.143 1042 L HN 0.605 nan 8.230 nan 0.000 0.452 1043 Y N 2.686 123.073 120.300 0.145 0.000 2.615 1043 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 1043 Y C -0.775 175.285 175.900 0.267 0.000 1.089 1043 Y CA -1.608 56.619 58.100 0.212 0.000 1.049 1043 Y CB 0.892 39.407 38.460 0.092 0.000 1.296 1043 Y HN 0.570 nan 8.280 nan 0.000 0.470 1044 R N 2.271 122.729 120.500 -0.069 0.000 2.234 1044 R HA 0.372 4.712 4.340 -0.000 0.000 0.324 1044 R C -0.276 175.746 176.300 -0.465 0.000 1.054 1044 R CA 0.102 55.892 56.100 -0.517 0.000 0.912 1044 R CB 0.548 30.492 30.300 -0.594 0.000 1.030 1044 R HN 0.935 nan 8.270 nan 0.000 0.455 1045 T N 0.962 115.172 114.554 -0.572 0.000 2.816 1045 T HA 0.377 4.727 4.350 -0.000 0.000 0.282 1045 T C 1.337 175.925 174.700 -0.186 0.000 0.993 1045 T CA -0.203 61.694 62.100 -0.340 0.000 0.994 1045 T CB 1.466 70.164 68.868 -0.284 0.000 1.025 1045 T HN 0.541 nan 8.240 nan 0.000 0.529 1046 A N 0.903 123.676 122.820 -0.078 0.000 1.898 1046 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 1046 A C 2.122 179.658 177.584 -0.080 0.000 1.181 1046 A CA 1.063 53.063 52.037 -0.061 0.000 0.620 1046 A CB -0.418 18.572 19.000 -0.016 0.000 0.819 1046 A HN 0.874 nan 8.150 nan 0.000 0.442 1047 K N -2.273 118.081 120.400 -0.076 0.000 2.558 1047 K HA 0.339 4.659 4.320 -0.000 0.000 0.215 1047 K C 0.454 177.011 176.600 -0.072 0.000 1.298 1047 K CA 0.060 56.310 56.287 -0.061 0.000 1.008 1047 K CB 0.615 33.101 32.500 -0.024 0.000 1.073 1047 K HN 0.396 nan 8.250 nan 0.000 0.606 1048 M N 0.754 120.296 119.600 -0.096 0.000 2.484 1048 M HA 0.205 4.685 4.480 -0.000 0.000 0.307 1048 M C 0.634 176.856 176.300 -0.131 0.000 1.149 1048 M CA -0.053 55.192 55.300 -0.091 0.000 0.972 1048 M CB 1.091 33.660 32.600 -0.050 0.000 1.400 1048 M HN 0.278 nan 8.290 nan 0.000 0.508 1049 G N 1.148 109.826 108.800 -0.204 0.000 2.512 1049 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.254 1049 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.254 1049 G C -0.963 173.704 174.900 -0.388 0.000 1.199 1049 G CA -0.569 44.356 45.100 -0.291 0.000 0.941 1049 G HN 0.512 nan 8.290 nan 0.000 0.569 1050 W N 0.886 122.141 121.300 -0.076 0.000 2.150 1050 W HA 0.530 5.190 4.660 -0.000 0.000 0.341 1050 W C 0.921 177.348 176.519 -0.152 0.000 1.276 1050 W CA 0.810 58.062 57.345 -0.156 0.000 1.238 1050 W CB 0.899 30.292 29.460 -0.112 0.000 1.128 1050 W HN 1.052 nan 8.180 nan 0.000 0.581 1051 G N -0.454 108.310 108.800 -0.060 0.000 2.687 1051 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 1051 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 1051 G C -2.114 172.888 174.900 0.170 0.000 1.420 1051 G CA -0.888 44.201 45.100 -0.018 0.000 0.796 1051 G HN 0.319 nan 8.290 nan 0.000 0.485 1052 V N 0.400 120.507 119.914 0.322 0.000 2.604 1052 V HA 0.768 4.888 4.120 -0.000 0.000 0.305 1052 V C -0.045 176.249 176.094 0.334 0.000 1.043 1052 V CA -0.817 61.683 62.300 0.334 0.000 0.888 1052 V CB 1.561 33.508 31.823 0.207 0.000 0.995 1052 V HN 1.075 nan 8.190 nan 0.000 0.429 1053 R N 3.141 123.757 120.500 0.194 0.000 2.867 1053 R HA 0.924 5.264 4.340 -0.000 0.000 0.268 1053 R C -0.660 175.619 176.300 -0.035 0.000 1.014 1053 R CA -0.773 55.324 56.100 -0.006 0.000 0.946 1053 R CB 2.107 32.203 30.300 -0.339 0.000 1.208 1053 R HN 0.705 nan 8.270 nan 0.000 0.477 1054 A N 1.984 124.775 122.820 -0.048 0.000 2.363 1054 A HA 0.353 4.673 4.320 -0.000 0.000 0.270 1054 A C 0.452 178.002 177.584 -0.056 0.000 1.121 1054 A CA -0.756 51.258 52.037 -0.039 0.000 0.800 1054 A CB 0.184 19.168 19.000 -0.027 0.000 1.052 1054 A HN 0.760 nan 8.150 nan 0.000 0.493 1055 L N 1.329 122.527 121.223 -0.041 0.000 2.700 1055 L HA 0.169 4.509 4.340 -0.000 0.000 0.234 1055 L C 0.777 177.630 176.870 -0.028 0.000 1.156 1055 L CA 0.133 54.949 54.840 -0.041 0.000 0.946 1055 L CB -0.550 41.489 42.059 -0.033 0.000 1.216 1055 L HN 0.963 nan 8.230 nan 0.000 0.493 1056 Q N -1.346 118.440 119.800 -0.023 0.000 2.590 1056 Q HA 0.397 4.737 4.340 -0.000 0.000 0.295 1056 Q C -0.616 175.378 176.000 -0.009 0.000 0.973 1056 Q CA -0.923 54.872 55.803 -0.013 0.000 0.768 1056 Q CB 1.331 30.064 28.738 -0.008 0.000 1.479 1056 Q HN 0.034 nan 8.270 nan 0.000 0.419 1057 T N -0.473 114.080 114.554 -0.003 0.000 2.913 1057 T HA 0.613 4.963 4.350 -0.000 0.000 0.297 1057 T C 0.117 174.823 174.700 0.010 0.000 1.029 1057 T CA -0.398 61.704 62.100 0.004 0.000 1.104 1057 T CB 0.129 69.001 68.868 0.007 0.000 0.964 1057 T HN 0.481 nan 8.240 nan 0.000 0.532 1058 I N 3.241 123.820 120.570 0.015 0.000 2.500 1058 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 1058 I C -2.607 173.533 176.117 0.037 0.000 1.063 1058 I CA -2.836 58.478 61.300 0.024 0.000 1.062 1058 I CB 2.364 40.374 38.000 0.016 0.000 1.223 1058 I HN 0.406 nan 8.210 nan 0.000 0.435 1059 P HA -0.012 nan 4.420 nan 0.000 0.269 1059 P C -0.476 176.867 177.300 0.073 0.000 1.209 1059 P CA -0.190 62.943 63.100 0.056 0.000 0.776 1059 P CB 0.495 32.231 31.700 0.060 0.000 0.876 1060 Q N 1.662 121.506 119.800 0.073 0.000 2.348 1060 Q HA 0.061 4.401 4.340 -0.000 0.000 0.331 1060 Q C 1.104 177.168 176.000 0.107 0.000 1.099 1060 Q CA 1.511 57.367 55.803 0.088 0.000 1.021 1060 Q CB -0.573 28.212 28.738 0.079 0.000 1.166 1060 Q HN 0.856 nan 8.270 nan 0.000 0.393 1061 G N 2.599 111.477 108.800 0.130 0.000 2.159 1061 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.256 1061 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.256 1061 G C -0.030 175.045 174.900 0.292 0.000 0.977 1061 G CA 0.259 45.447 45.100 0.146 0.000 0.652 1061 G HN 0.653 nan 8.290 nan 0.000 0.531 1062 T N 1.092 115.799 114.554 0.256 0.000 2.856 1062 T HA 0.467 4.817 4.350 -0.000 0.000 0.292 1062 T C 0.082 174.923 174.700 0.236 0.000 0.980 1062 T CA -0.277 61.966 62.100 0.239 0.000 1.091 1062 T CB 1.304 70.240 68.868 0.115 0.000 0.936 1062 T HN 0.517 nan 8.240 nan 0.000 0.503 1063 F N 4.641 124.586 119.950 -0.008 0.000 2.538 1063 F HA 0.173 4.700 4.527 -0.000 0.000 0.371 1063 F C 0.579 176.229 175.800 -0.250 0.000 1.087 1063 F CA -0.641 57.065 58.000 -0.490 0.000 1.250 1063 F CB 0.115 38.811 39.000 -0.507 0.000 1.110 1063 F HN 0.391 nan 8.300 nan 0.000 0.570 1064 I N 4.682 124.596 120.570 -1.093 0.000 3.098 1064 I HA 0.093 4.263 4.170 -0.000 0.000 0.241 1064 I C 0.650 176.154 176.117 -1.023 0.000 1.081 1064 I CA 0.908 61.762 61.300 -0.743 0.000 1.487 1064 I CB -0.916 36.881 38.000 -0.339 0.000 1.366 1064 I HN 0.729 nan 8.210 nan 0.000 0.463 1065 C N -0.695 117.941 119.300 -1.107 0.000 3.292 1065 C HA 0.584 5.044 4.460 -0.000 0.000 0.338 1065 C C -0.339 174.521 174.990 -0.217 0.000 1.323 1065 C CA -1.026 57.638 59.018 -0.590 0.000 1.232 1065 C CB 1.773 29.422 27.740 -0.152 0.000 1.517 1065 C HN 0.491 nan 8.230 nan 0.000 0.470 1066 E N -0.160 120.078 120.200 0.063 0.000 2.242 1066 E HA 0.401 4.751 4.350 -0.000 0.000 0.275 1066 E C -1.532 175.059 176.600 -0.015 0.000 1.002 1066 E CA -0.484 55.940 56.400 0.041 0.000 0.841 1066 E CB 1.050 30.796 29.700 0.077 0.000 1.109 1066 E HN 0.702 nan 8.360 nan 0.000 0.394 1067 Y N 4.185 124.319 120.300 -0.276 0.000 2.624 1067 Y HA 0.220 4.770 4.550 -0.000 0.000 0.354 1067 Y C -0.979 174.813 175.900 -0.180 0.000 1.051 1067 Y CA -0.109 57.866 58.100 -0.209 0.000 1.377 1067 Y CB 0.300 38.456 38.460 -0.507 0.000 1.168 1067 Y HN 0.199 nan 8.280 nan 0.000 0.525 1068 V N 5.980 125.691 119.914 -0.338 0.000 2.483 1068 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 1068 V C 0.382 176.323 176.094 -0.255 0.000 1.035 1068 V CA 0.253 62.420 62.300 -0.221 0.000 0.896 1068 V CB 1.076 32.779 31.823 -0.200 0.000 0.986 1068 V HN 0.940 nan 8.190 nan 0.000 0.447 1069 G N 3.381 112.125 108.800 -0.093 0.000 2.510 1069 G HA2 0.362 4.322 3.960 -0.000 0.000 0.277 1069 G HA3 0.362 4.322 3.960 -0.000 0.000 0.277 1069 G C -1.316 173.603 174.900 0.030 0.000 1.223 1069 G CA -0.472 44.611 45.100 -0.029 0.000 0.887 1069 G HN 0.578 nan 8.290 nan 0.000 0.485 1070 E N 0.383 120.640 120.200 0.096 0.000 2.167 1070 E HA 0.452 4.802 4.350 -0.000 0.000 0.284 1070 E C -0.394 176.271 176.600 0.107 0.000 1.016 1070 E CA -0.425 56.025 56.400 0.084 0.000 0.817 1070 E CB 0.760 30.561 29.700 0.167 0.000 1.080 1070 E HN 0.309 nan 8.360 nan 0.000 0.397 1071 L N 7.082 128.340 121.223 0.058 0.000 2.319 1071 L HA 0.361 4.701 4.340 -0.000 0.000 0.280 1071 L C 0.273 177.237 176.870 0.158 0.000 1.099 1071 L CA -0.252 54.652 54.840 0.107 0.000 0.828 1071 L CB 0.169 42.213 42.059 -0.024 0.000 1.150 1071 L HN 0.530 nan 8.230 nan 0.000 0.442 1072 I N -0.104 120.625 120.570 0.265 0.000 2.969 1072 I HA 0.577 4.747 4.170 -0.000 0.000 0.307 1072 I C 0.116 176.463 176.117 0.383 0.000 1.149 1072 I CA -0.764 60.698 61.300 0.271 0.000 1.008 1072 I CB 2.300 40.414 38.000 0.191 0.000 1.232 1072 I HN 0.541 nan 8.210 nan 0.000 0.435 1073 S N 1.230 117.104 115.700 0.291 0.000 2.593 1073 S HA 0.096 4.566 4.470 -0.000 0.000 0.269 1073 S C 0.629 175.206 174.600 -0.038 0.000 1.334 1073 S CA 0.114 58.350 58.200 0.060 0.000 1.015 1073 S CB 1.379 64.597 63.200 0.030 0.000 0.912 1073 S HN 0.845 nan 8.310 nan 0.000 0.541 1074 D N 1.752 122.035 120.400 -0.196 0.000 2.116 1074 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 1074 D C 2.102 178.369 176.300 -0.055 0.000 0.998 1074 D CA 2.078 56.010 54.000 -0.114 0.000 0.836 1074 D CB -0.689 40.011 40.800 -0.168 0.000 0.951 1074 D HN 0.727 nan 8.370 nan 0.000 0.449 1075 A N 0.047 122.831 122.820 -0.061 0.000 1.933 1075 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 1075 A C 2.157 179.746 177.584 0.009 0.000 1.175 1075 A CA 2.040 54.064 52.037 -0.022 0.000 0.628 1075 A CB -0.691 18.297 19.000 -0.020 0.000 0.814 1075 A HN 0.292 nan 8.150 nan 0.000 0.444 1076 E N 0.304 120.520 120.200 0.026 0.000 2.072 1076 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 1076 E C 1.999 178.637 176.600 0.063 0.000 0.985 1076 E CA 1.548 57.981 56.400 0.055 0.000 0.801 1076 E CB -0.506 29.243 29.700 0.082 0.000 0.750 1076 E HN 0.441 nan 8.360 nan 0.000 0.452 1077 A N 0.397 123.254 122.820 0.061 0.000 1.940 1077 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 1077 A C 2.038 179.648 177.584 0.044 0.000 1.176 1077 A CA 1.954 54.030 52.037 0.065 0.000 0.631 1077 A CB -0.852 18.183 19.000 0.058 0.000 0.814 1077 A HN 0.377 nan 8.150 nan 0.000 0.446 1078 D N -0.768 119.647 120.400 0.025 0.000 2.219 1078 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 1078 D C 1.691 178.005 176.300 0.022 0.000 0.970 1078 D CA 1.618 55.627 54.000 0.015 0.000 0.851 1078 D CB 0.077 40.879 40.800 0.003 0.000 0.943 1078 D HN 0.393 nan 8.370 nan 0.000 0.488 1079 V N -2.570 117.363 119.914 0.033 0.000 3.621 1079 V HA 0.323 4.443 4.120 -0.000 0.000 0.285 1079 V C 0.618 176.743 176.094 0.052 0.000 1.346 1079 V CA -0.388 61.934 62.300 0.037 0.000 1.104 1079 V CB -0.235 31.608 31.823 0.033 0.000 0.913 1079 V HN -0.072 nan 8.190 nan 0.000 0.432 1080 R N 1.325 121.865 120.500 0.067 0.000 2.590 1080 R HA 0.172 4.512 4.340 -0.000 0.000 0.274 1080 R C 1.144 177.489 176.300 0.075 0.000 1.061 1080 R CA 0.334 56.491 56.100 0.096 0.000 1.081 1080 R CB 1.207 31.583 30.300 0.127 0.000 0.984 1080 R HN 0.526 nan 8.270 nan 0.000 0.448 1081 E N 0.940 121.194 120.200 0.090 0.000 2.047 1081 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 1081 E C -0.148 176.469 176.600 0.027 0.000 0.987 1081 E CA 1.106 57.540 56.400 0.058 0.000 0.799 1081 E CB 0.267 30.011 29.700 0.073 0.000 0.752 1081 E HN 0.369 nan 8.360 nan 0.000 0.449 1082 D N -0.018 120.405 120.400 0.038 0.000 2.349 1082 D HA 0.025 4.665 4.640 -0.000 0.000 0.232 1082 D C -0.895 175.416 176.300 0.019 0.000 1.071 1082 D CA -0.425 53.579 54.000 0.007 0.000 0.832 1082 D CB 1.363 42.167 40.800 0.006 0.000 1.086 1082 D HN 0.088 nan 8.370 nan 0.000 0.504 1083 D N 0.576 120.968 120.400 -0.013 0.000 2.340 1083 D HA 0.020 4.660 4.640 -0.000 0.000 0.217 1083 D C 1.038 177.327 176.300 -0.018 0.000 1.081 1083 D CA -0.144 53.857 54.000 0.001 0.000 0.842 1083 D CB 0.354 41.145 40.800 -0.015 0.000 0.934 1083 D HN 0.058 nan 8.370 nan 0.000 0.511 1084 S N -0.344 115.296 115.700 -0.099 0.000 2.442 1084 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 1084 S C 0.170 174.470 174.600 -0.499 0.000 1.007 1084 S CA 0.647 58.656 58.200 -0.319 0.000 0.965 1084 S CB -0.358 62.492 63.200 -0.582 0.000 0.773 1084 S HN 0.457 nan 8.310 nan 0.000 0.504 1085 Y N 0.481 120.787 120.300 0.009 0.000 2.716 1085 Y HA 0.473 5.022 4.550 -0.000 0.000 0.260 1085 Y C -0.121 175.867 175.900 0.147 0.000 1.141 1085 Y CA -0.552 57.577 58.100 0.049 0.000 1.168 1085 Y CB 0.020 38.441 38.460 -0.065 0.000 1.189 1085 Y HN 0.047 nan 8.280 nan 0.000 0.549 1086 L N 0.646 121.963 121.223 0.156 0.000 2.289 1086 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 1086 L C -0.976 175.913 176.870 0.032 0.000 1.049 1086 L CA -0.523 54.399 54.840 0.136 0.000 0.804 1086 L CB 1.271 43.374 42.059 0.074 0.000 1.195 1086 L HN 0.125 nan 8.230 nan 0.000 0.428 1087 F N 2.158 122.034 119.950 -0.123 0.000 2.460 1087 F HA 0.333 4.860 4.527 -0.000 0.000 0.341 1087 F C -0.138 175.587 175.800 -0.124 0.000 1.130 1087 F CA -0.860 56.959 58.000 -0.303 0.000 0.962 1087 F CB 1.170 39.694 39.000 -0.794 0.000 1.171 1087 F HN 0.401 nan 8.300 nan 0.000 0.436 1088 D N 6.175 126.456 120.400 -0.198 0.000 2.390 1088 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 1088 D C -0.170 176.199 176.300 0.115 0.000 1.144 1088 D CA 0.405 54.386 54.000 -0.032 0.000 0.880 1088 D CB 1.312 42.042 40.800 -0.118 0.000 1.182 1088 D HN 0.481 nan 8.370 nan 0.000 0.451 1089 L N 3.213 124.534 121.223 0.165 0.000 2.556 1089 L HA 0.216 4.556 4.340 -0.000 0.000 0.245 1089 L C 0.171 177.105 176.870 0.106 0.000 1.174 1089 L CA -0.925 54.015 54.840 0.166 0.000 1.117 1089 L CB -0.305 41.867 42.059 0.188 0.000 1.409 1089 L HN 0.273 nan 8.230 nan 0.000 0.411 1096 V N 4.381 124.220 119.914 -0.124 0.000 2.588 1096 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 1096 V C -0.687 175.267 176.094 -0.233 0.000 1.042 1096 V CA -0.732 61.512 62.300 -0.093 0.000 0.877 1096 V CB 1.381 33.170 31.823 -0.056 0.000 0.996 1096 V HN 0.519 nan 8.190 nan 0.000 0.425 1097 Y N 1.393 121.690 120.300 -0.006 0.000 2.602 1097 Y HA 0.757 5.307 4.550 -0.000 0.000 0.330 1097 Y C 0.313 176.272 175.900 0.100 0.000 1.114 1097 Y CA -0.435 57.701 58.100 0.060 0.000 1.182 1097 Y CB 2.025 40.526 38.460 0.069 0.000 1.305 1097 Y HN 0.675 nan 8.280 nan 0.000 0.502 1098 C N 1.565 121.052 119.300 0.311 0.000 2.889 1098 C HA 0.614 5.074 4.460 -0.000 0.000 0.307 1098 C C -0.505 174.650 174.990 0.276 0.000 1.251 1098 C CA -1.216 57.947 59.018 0.241 0.000 1.593 1098 C CB 1.286 29.127 27.740 0.169 0.000 2.104 1098 C HN 0.554 nan 8.230 nan 0.000 0.476 1099 I N 2.089 122.824 120.570 0.275 0.000 2.312 1099 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 1099 I C -0.614 175.695 176.117 0.320 0.000 1.008 1099 I CA 0.383 61.855 61.300 0.287 0.000 1.226 1099 I CB 0.758 38.957 38.000 0.331 0.000 1.371 1099 I HN 0.584 nan 8.210 nan 0.000 0.468 1100 D N 5.862 126.415 120.400 0.255 0.000 2.412 1100 D HA 0.386 5.026 4.640 -0.000 0.000 0.224 1100 D C 0.456 176.867 176.300 0.184 0.000 1.093 1100 D CA -0.322 53.819 54.000 0.236 0.000 0.850 1100 D CB 1.790 42.718 40.800 0.213 0.000 1.046 1100 D HN 0.613 nan 8.370 nan 0.000 0.507 1101 A N 4.211 127.131 122.820 0.166 0.000 2.337 1101 A HA 0.061 4.381 4.320 -0.000 0.000 0.227 1101 A C 1.882 179.292 177.584 -0.290 0.000 1.259 1101 A CA -0.088 51.908 52.037 -0.069 0.000 0.870 1101 A CB -0.102 18.757 19.000 -0.235 0.000 0.927 1101 A HN 0.442 nan 8.150 nan 0.000 0.497 1102 R N -0.293 120.076 120.500 -0.220 0.000 2.070 1102 R HA -0.149 4.191 4.340 -0.000 0.000 0.233 1102 R C 1.117 177.029 176.300 -0.647 0.000 1.137 1102 R CA 2.386 58.146 56.100 -0.566 0.000 0.945 1102 R CB -0.727 29.261 30.300 -0.520 0.000 0.845 1102 R HN 0.527 nan 8.270 nan 0.000 0.430 1103 Y N -2.284 117.936 120.300 -0.134 0.000 2.389 1103 Y HA 0.237 4.787 4.550 -0.000 0.000 0.292 1103 Y C 0.010 175.639 175.900 -0.451 0.000 1.117 1103 Y CA 0.243 58.189 58.100 -0.258 0.000 1.195 1103 Y CB 0.229 38.573 38.460 -0.193 0.000 1.076 1103 Y HN -0.074 nan 8.280 nan 0.000 0.548 1104 Y N -0.323 120.025 120.300 0.081 0.000 2.373 1104 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 1104 Y C 0.399 176.238 175.900 -0.102 0.000 0.979 1104 Y CA -1.164 56.939 58.100 0.005 0.000 1.080 1104 Y CB 2.091 40.547 38.460 -0.008 0.000 1.190 1104 Y HN -0.028 nan 8.280 nan 0.000 0.446 1105 G N 2.070 110.850 108.800 -0.032 0.000 2.506 1105 G HA2 0.344 4.304 3.960 -0.000 0.000 0.292 1105 G HA3 0.344 4.304 3.960 -0.000 0.000 0.292 1105 G C -1.672 172.932 174.900 -0.494 0.000 1.425 1105 G CA -1.060 43.869 45.100 -0.284 0.000 0.788 1105 G HN 0.571 nan 8.290 nan 0.000 0.490 1106 N N -1.264 117.062 118.700 -0.624 0.000 2.823 1106 N HA 0.387 5.127 4.740 -0.000 0.000 0.324 1106 N C 1.302 176.578 175.510 -0.390 0.000 1.336 1106 N CA -0.673 51.845 53.050 -0.887 0.000 0.861 1106 N CB 0.464 38.631 38.487 -0.534 0.000 1.157 1106 N HN 0.493 nan 8.380 nan 0.000 0.585 1107 I N 0.474 121.062 120.570 0.029 0.000 2.423 1107 I HA -0.160 4.010 4.170 -0.000 0.000 0.254 1107 I C 1.574 177.766 176.117 0.127 0.000 1.151 1107 I CA 1.378 62.846 61.300 0.279 0.000 1.421 1107 I CB -0.818 37.356 38.000 0.290 0.000 1.079 1107 I HN 0.524 nan 8.210 nan 0.000 0.431 1108 S N 1.004 116.671 115.700 -0.055 0.000 2.447 1108 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 1108 S C 1.920 176.465 174.600 -0.090 0.000 1.006 1108 S CA 1.057 59.239 58.200 -0.030 0.000 0.957 1108 S CB -0.543 62.679 63.200 0.037 0.000 0.773 1108 S HN 0.643 nan 8.310 nan 0.000 0.507 1109 R N 0.549 120.817 120.500 -0.388 0.000 2.200 1109 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 1109 R C 0.750 176.891 176.300 -0.264 0.000 1.127 1109 R CA 1.407 57.254 56.100 -0.422 0.000 0.989 1109 R CB -0.567 29.210 30.300 -0.871 0.000 0.869 1109 R HN 0.375 nan 8.270 nan 0.000 0.459 1110 F N 1.147 121.134 119.950 0.061 0.000 2.727 1110 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 1110 F C 0.553 176.442 175.800 0.150 0.000 1.097 1110 F CA -0.667 57.402 58.000 0.114 0.000 1.330 1110 F CB 0.275 39.303 39.000 0.047 0.000 1.084 1110 F HN -0.143 nan 8.300 nan 0.000 0.578 1111 I N 1.086 121.841 120.570 0.308 0.000 2.396 1111 I HA 0.050 4.220 4.170 -0.000 0.000 0.289 1111 I C 0.079 176.368 176.117 0.287 0.000 1.056 1111 I CA 0.053 61.515 61.300 0.270 0.000 1.365 1111 I CB 0.251 38.383 38.000 0.221 0.000 1.407 1111 I HN 0.083 nan 8.210 nan 0.000 0.509 1112 N N 3.996 122.788 118.700 0.152 0.000 2.463 1112 N HA 0.123 4.863 4.740 -0.000 0.000 0.270 1112 N C -0.078 175.281 175.510 -0.253 0.000 1.205 1112 N CA -0.640 52.418 53.050 0.013 0.000 0.974 1112 N CB 0.515 38.998 38.487 -0.007 0.000 1.197 1112 N HN 0.544 nan 8.380 nan 0.000 0.504 1113 H N 1.507 120.067 119.070 -0.849 0.000 2.764 1113 H HA 0.219 4.775 4.556 -0.000 0.000 0.341 1113 H C -1.101 174.035 175.328 -0.319 0.000 1.072 1113 H CA 0.268 55.729 56.048 -0.978 0.000 1.444 1113 H CB 0.401 29.419 29.762 -1.241 0.000 1.458 1113 H HN 0.320 nan 8.280 nan 0.000 0.572 1114 L N 5.257 125.950 121.223 -0.882 0.000 2.385 1114 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 1114 L C 0.987 177.508 176.870 -0.583 0.000 0.990 1114 L CA -0.883 53.659 54.840 -0.497 0.000 0.821 1114 L CB 1.995 43.927 42.059 -0.211 0.000 1.279 1114 L HN 0.681 nan 8.230 nan 0.000 0.412 1115 C N -0.143 119.029 119.300 -0.213 0.000 2.456 1115 C HA -0.035 4.425 4.460 -0.000 0.000 0.279 1115 C C 1.043 176.015 174.990 -0.031 0.000 1.427 1115 C CA 0.352 59.359 59.018 -0.018 0.000 1.778 1115 C CB -0.755 27.021 27.740 0.060 0.000 1.842 1115 C HN 0.737 nan 8.230 nan 0.000 0.531 1116 D N 0.961 121.331 120.400 -0.051 0.000 2.590 1116 D HA 0.238 4.878 4.640 -0.000 0.000 0.280 1116 D C -2.185 174.104 176.300 -0.017 0.000 1.197 1116 D CA -1.640 52.349 54.000 -0.019 0.000 0.967 1116 D CB 0.415 41.210 40.800 -0.009 0.000 0.987 1116 D HN 0.279 nan 8.370 nan 0.000 0.508 1117 P HA 0.208 nan 4.420 nan 0.000 0.274 1117 P C -0.045 177.291 177.300 0.059 0.000 1.231 1117 P CA -0.289 62.821 63.100 0.017 0.000 0.790 1117 P CB 1.008 32.742 31.700 0.056 0.000 0.951 1118 N N 0.624 119.366 118.700 0.070 0.000 2.159 1118 N HA 0.152 4.892 4.740 -0.000 0.000 0.217 1118 N C 0.290 175.863 175.510 0.106 0.000 1.223 1118 N CA -0.294 52.803 53.050 0.077 0.000 0.896 1118 N CB -0.129 38.389 38.487 0.052 0.000 1.064 1118 N HN 0.466 nan 8.380 nan 0.000 0.518 1119 I N -2.180 118.475 120.570 0.142 0.000 2.828 1119 I HA 0.693 4.863 4.170 -0.000 0.000 0.302 1119 I C -1.119 175.174 176.117 0.294 0.000 1.101 1119 I CA -1.679 59.735 61.300 0.190 0.000 1.031 1119 I CB 2.424 40.489 38.000 0.109 0.000 1.231 1119 I HN -0.083 nan 8.210 nan 0.000 0.427 1120 I N 1.313 122.092 120.570 0.349 0.000 2.608 1120 I HA 0.727 4.897 4.170 -0.000 0.000 0.295 1120 I C -2.838 173.518 176.117 0.399 0.000 1.049 1120 I CA -2.260 59.261 61.300 0.369 0.000 1.063 1120 I CB 2.144 40.316 38.000 0.287 0.000 1.248 1120 I HN 0.325 nan 8.210 nan 0.000 0.424 1121 P HA 0.330 nan 4.420 nan 0.000 0.284 1121 P C -0.900 176.426 177.300 0.044 0.000 1.253 1121 P CA -0.363 62.691 63.100 -0.076 0.000 0.800 1121 P CB 1.958 33.563 31.700 -0.157 0.000 0.961 1122 V N 4.430 124.347 119.914 0.005 0.000 2.588 1122 V HA 0.382 4.502 4.120 -0.000 0.000 0.304 1122 V C 0.558 176.633 176.094 -0.033 0.000 1.042 1122 V CA -0.870 61.484 62.300 0.091 0.000 0.877 1122 V CB 2.006 33.962 31.823 0.223 0.000 0.996 1122 V HN 0.445 nan 8.190 nan 0.000 0.425 1123 R N 2.653 123.122 120.500 -0.051 0.000 2.340 1123 R HA 0.676 5.016 4.340 -0.000 0.000 0.300 1123 R C -1.101 175.042 176.300 -0.262 0.000 1.069 1123 R CA -0.279 55.710 56.100 -0.185 0.000 0.984 1123 R CB 1.299 31.519 30.300 -0.135 0.000 1.003 1123 R HN 0.503 nan 8.270 nan 0.000 0.459 1124 V N 4.155 123.787 119.914 -0.469 0.000 2.841 1124 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 1124 V C -0.944 174.691 176.094 -0.765 0.000 1.090 1124 V CA -0.871 61.177 62.300 -0.420 0.000 0.930 1124 V CB 1.843 33.563 31.823 -0.171 0.000 1.014 1124 V HN 0.519 nan 8.190 nan 0.000 0.425 1125 F N 3.279 123.033 119.950 -0.326 0.000 2.495 1125 F HA 0.717 5.244 4.527 -0.000 0.000 0.327 1125 F C 0.587 176.294 175.800 -0.156 0.000 1.103 1125 F CA -0.387 57.433 58.000 -0.300 0.000 0.949 1125 F CB 2.035 40.800 39.000 -0.391 0.000 1.142 1125 F HN 0.413 nan 8.300 nan 0.000 0.457 1126 M N 1.205 120.792 119.600 -0.021 0.000 3.130 1126 M HA 0.269 4.749 4.480 -0.000 0.000 0.164 1126 M C 1.219 177.531 176.300 0.019 0.000 1.938 1126 M CA 0.171 55.471 55.300 -0.000 0.000 1.581 1126 M CB 0.033 32.601 32.600 -0.054 0.000 1.028 1126 M HN 0.461 nan 8.290 nan 0.000 0.599 1127 L N 0.154 121.361 121.223 -0.026 0.000 2.492 1127 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 1127 L C 0.152 177.091 176.870 0.116 0.000 1.132 1127 L CA 0.248 55.112 54.840 0.040 0.000 0.850 1127 L CB -0.858 41.229 42.059 0.048 0.000 0.966 1127 L HN 0.509 nan 8.230 nan 0.000 0.454 1128 H N -3.279 115.881 119.070 0.150 0.000 2.985 1128 H HA 0.427 4.983 4.556 -0.000 0.000 0.360 1128 H C -0.714 174.772 175.328 0.264 0.000 1.221 1128 H CA -1.029 55.121 56.048 0.170 0.000 1.121 1128 H CB 0.951 30.797 29.762 0.139 0.000 1.854 1128 H HN -0.125 nan 8.280 nan 0.000 0.551 1129 Q N 0.380 120.410 119.800 0.383 0.000 2.182 1129 Q HA 0.133 4.473 4.340 -0.000 0.000 0.305 1129 Q C -0.817 175.306 176.000 0.206 0.000 0.880 1129 Q CA -0.418 55.507 55.803 0.204 0.000 1.131 1129 Q CB 0.699 29.515 28.738 0.129 0.000 1.237 1129 Q HN 0.537 nan 8.270 nan 0.000 0.447 1130 D N 1.155 121.908 120.400 0.589 0.000 2.359 1130 D HA 0.022 4.662 4.640 -0.000 0.000 0.250 1130 D C 0.839 177.372 176.300 0.390 0.000 1.264 1130 D CA 0.076 54.292 54.000 0.361 0.000 0.911 1130 D CB 0.783 41.729 40.800 0.244 0.000 1.056 1130 D HN 0.357 nan 8.370 nan 0.000 0.499 1131 L N 3.540 124.847 121.223 0.140 0.000 2.450 1131 L HA -0.113 4.227 4.340 -0.000 0.000 0.224 1131 L C 2.277 179.253 176.870 0.176 0.000 1.149 1131 L CA 0.614 55.544 54.840 0.151 0.000 0.816 1131 L CB -0.163 41.914 42.059 0.030 0.000 0.932 1131 L HN 0.297 nan 8.230 nan 0.000 0.449 1132 R N -0.304 120.170 120.500 -0.043 0.000 2.189 1132 R HA -0.063 4.277 4.340 -0.000 0.000 0.223 1132 R C 0.058 176.026 176.300 -0.554 0.000 1.092 1132 R CA 0.914 56.760 56.100 -0.422 0.000 0.989 1132 R CB 0.040 29.757 30.300 -0.972 0.000 0.876 1132 R HN 0.175 nan 8.270 nan 0.000 0.457 1133 F N 1.161 121.236 119.950 0.207 0.000 2.542 1133 F HA 0.312 4.839 4.527 -0.000 0.000 0.323 1133 F C -2.151 173.761 175.800 0.186 0.000 1.411 1133 F CA -3.134 54.962 58.000 0.161 0.000 1.124 1133 F CB 0.714 39.750 39.000 0.060 0.000 1.331 1133 F HN -0.195 nan 8.300 nan 0.000 0.560 1134 P HA 0.137 nan 4.420 nan 0.000 0.269 1134 P C -0.207 176.902 177.300 -0.318 0.000 1.215 1134 P CA -0.128 62.646 63.100 -0.542 0.000 0.780 1134 P CB 1.183 32.637 31.700 -0.409 0.000 0.898 1135 R N 1.465 121.688 120.500 -0.461 0.000 2.598 1135 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 1135 R C -0.101 176.002 176.300 -0.328 0.000 0.984 1135 R CA -0.947 54.983 56.100 -0.284 0.000 0.999 1135 R CB 0.901 31.058 30.300 -0.238 0.000 1.114 1135 R HN 0.430 nan 8.270 nan 0.000 0.493 1136 I N 2.078 122.437 120.570 -0.352 0.000 2.330 1136 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 1136 I C -0.136 175.674 176.117 -0.511 0.000 1.001 1136 I CA -0.533 60.447 61.300 -0.534 0.000 1.193 1136 I CB 1.193 38.613 38.000 -0.967 0.000 1.345 1136 I HN 0.637 nan 8.210 nan 0.000 0.461 1137 A N 7.159 129.758 122.820 -0.368 0.000 2.303 1137 A HA 0.754 5.074 4.320 -0.000 0.000 0.320 1137 A C -0.960 176.461 177.584 -0.272 0.000 1.192 1137 A CA -0.405 51.539 52.037 -0.155 0.000 0.821 1137 A CB 0.421 19.485 19.000 0.106 0.000 1.188 1137 A HN 0.412 nan 8.150 nan 0.000 0.492 1138 F N 1.704 121.566 119.950 -0.147 0.000 2.411 1138 F HA 0.579 5.106 4.527 -0.000 0.000 0.350 1138 F C -0.270 175.330 175.800 -0.333 0.000 1.114 1138 F CA -0.122 57.775 58.000 -0.171 0.000 1.135 1138 F CB 0.845 39.721 39.000 -0.206 0.000 1.120 1138 F HN 0.437 nan 8.300 nan 0.000 0.495 1139 F N 0.732 120.787 119.950 0.174 0.000 2.532 1139 F HA 0.392 4.919 4.527 -0.000 0.000 0.321 1139 F C 0.215 176.067 175.800 0.086 0.000 1.089 1139 F CA -1.188 56.872 58.000 0.100 0.000 0.926 1139 F CB 1.793 40.815 39.000 0.037 0.000 1.168 1139 F HN 0.409 nan 8.300 nan 0.000 0.459 1140 S N 0.203 116.036 115.700 0.223 0.000 2.552 1140 S HA 0.057 4.527 4.470 -0.000 0.000 0.289 1140 S C 0.838 175.536 174.600 0.163 0.000 1.304 1140 S CA -0.061 58.233 58.200 0.157 0.000 1.063 1140 S CB 0.975 64.237 63.200 0.104 0.000 0.848 1140 S HN 0.777 nan 8.310 nan 0.000 0.499 1141 S N 2.120 117.905 115.700 0.140 0.000 2.535 1141 S HA 0.227 4.697 4.470 -0.000 0.000 0.214 1141 S C 0.453 175.112 174.600 0.099 0.000 0.980 1141 S CA -0.519 57.758 58.200 0.128 0.000 0.907 1141 S CB -0.430 62.852 63.200 0.137 0.000 0.790 1141 S HN 1.018 nan 8.310 nan 0.000 0.510 1142 R N -0.605 119.948 120.500 0.087 0.000 2.747 1142 R HA 0.495 4.835 4.340 -0.000 0.000 0.272 1142 R C -2.243 174.094 176.300 0.062 0.000 1.032 1142 R CA -1.025 55.117 56.100 0.069 0.000 0.896 1142 R CB -0.232 30.104 30.300 0.059 0.000 1.253 1142 R HN -0.155 nan 8.270 nan 0.000 0.461 1143 D N 1.047 121.478 120.400 0.052 0.000 2.493 1143 D HA 0.171 4.811 4.640 -0.000 0.000 0.240 1143 D C -0.095 176.227 176.300 0.036 0.000 1.142 1143 D CA 0.560 54.586 54.000 0.044 0.000 0.872 1143 D CB 0.534 41.356 40.800 0.037 0.000 1.173 1143 D HN 0.306 nan 8.370 nan 0.000 0.467 1144 I N 2.432 123.021 120.570 0.031 0.000 2.412 1144 I HA 0.304 4.474 4.170 -0.000 0.000 0.296 1144 I C 0.758 176.881 176.117 0.011 0.000 0.987 1144 I CA -0.844 60.468 61.300 0.021 0.000 1.180 1144 I CB 1.433 39.445 38.000 0.020 0.000 1.340 1144 I HN -0.007 nan 8.210 nan 0.000 0.455 1145 R N 2.837 123.340 120.500 0.004 0.000 2.500 1145 R HA 0.427 4.767 4.340 -0.000 0.000 0.277 1145 R C -0.306 175.984 176.300 -0.015 0.000 1.026 1145 R CA -0.704 55.394 56.100 -0.003 0.000 1.058 1145 R CB 0.930 31.228 30.300 -0.004 0.000 1.078 1145 R HN 0.488 nan 8.270 nan 0.000 0.509 1146 T N 1.155 115.697 114.554 -0.019 0.000 2.934 1146 T HA 0.144 4.494 4.350 -0.000 0.000 0.306 1146 T C 1.315 175.985 174.700 -0.050 0.000 1.042 1146 T CA 1.562 63.643 62.100 -0.033 0.000 1.145 1146 T CB 0.615 69.465 68.868 -0.030 0.000 0.982 1146 T HN 0.880 nan 8.240 nan 0.000 0.544 1147 G N 2.579 111.332 108.800 -0.078 0.000 2.205 1147 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 1147 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 1147 G C 0.048 174.872 174.900 -0.127 0.000 0.980 1147 G CA 0.344 45.370 45.100 -0.123 0.000 0.632 1147 G HN 0.798 nan 8.290 nan 0.000 0.533 1148 E N 1.068 121.225 120.200 -0.071 0.000 2.344 1148 E HA 0.375 4.725 4.350 -0.000 0.000 0.270 1148 E C 0.536 177.119 176.600 -0.029 0.000 1.021 1148 E CA -0.292 56.085 56.400 -0.039 0.000 0.887 1148 E CB 0.299 29.991 29.700 -0.013 0.000 0.997 1148 E HN 0.459 nan 8.360 nan 0.000 0.429 1149 E N 4.116 124.327 120.200 0.018 0.000 2.384 1149 E HA 0.049 4.399 4.350 -0.000 0.000 0.266 1149 E C -0.711 175.934 176.600 0.074 0.000 1.012 1149 E CA -0.290 56.174 56.400 0.107 0.000 0.901 1149 E CB 0.584 30.400 29.700 0.194 0.000 0.967 1149 E HN 0.442 nan 8.360 nan 0.000 0.435 1150 L N 3.707 124.983 121.223 0.088 0.000 2.350 1150 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 1150 L C 0.592 177.496 176.870 0.057 0.000 1.099 1150 L CA -0.256 54.616 54.840 0.053 0.000 0.808 1150 L CB 1.334 43.411 42.059 0.030 0.000 1.149 1150 L HN 0.702 nan 8.230 nan 0.000 0.442 1151 G N 2.293 111.120 108.800 0.045 0.000 2.732 1151 G HA2 0.560 4.519 3.960 -0.000 0.000 0.296 1151 G HA3 0.560 4.519 3.960 -0.000 0.000 0.296 1151 G C -1.538 173.425 174.900 0.105 0.000 1.448 1151 G CA -0.544 44.575 45.100 0.033 0.000 0.911 1151 G HN 0.482 nan 8.290 nan 0.000 0.528 1152 F N -0.268 119.675 119.950 -0.012 0.000 2.618 1152 F HA 0.794 5.321 4.527 -0.000 0.000 0.332 1152 F C -0.534 175.327 175.800 0.102 0.000 1.061 1152 F CA -1.486 56.563 58.000 0.082 0.000 0.974 1152 F CB 1.871 40.987 39.000 0.193 0.000 1.310 1152 F HN 0.344 nan 8.300 nan 0.000 0.491 1153 D N 1.188 121.747 120.400 0.265 0.000 2.344 1153 D HA 0.083 4.723 4.640 -0.000 0.000 0.253 1153 D C 0.508 177.077 176.300 0.449 0.000 1.255 1153 D CA 0.024 54.181 54.000 0.260 0.000 0.894 1153 D CB 0.058 41.038 40.800 0.300 0.000 1.067 1153 D HN 0.499 nan 8.370 nan 0.000 0.492 1154 Y N 2.938 123.366 120.300 0.214 0.000 2.403 1154 Y HA 0.106 4.656 4.550 0.000 0.000 0.291 1154 Y C 1.799 177.688 175.900 -0.019 0.000 1.143 1154 Y CA 0.807 58.793 58.100 -0.189 0.000 1.257 1154 Y CB -0.629 37.332 38.460 -0.833 0.000 0.984 1154 Y HN 0.630 nan 8.280 nan 0.000 0.550 1155 G N -0.118 108.895 108.800 0.355 0.000 2.675 1155 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 1155 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 1155 G C -0.030 175.065 174.900 0.326 0.000 1.215 1155 G CA -0.326 44.951 45.100 0.295 0.000 0.777 1155 G HN 0.093 nan 8.290 nan 0.000 0.638 1156 D N 0.266 120.849 120.400 0.304 0.000 2.149 1156 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 1156 D C 2.569 178.997 176.300 0.213 0.000 0.990 1156 D CA 1.335 55.521 54.000 0.311 0.000 0.839 1156 D CB 0.008 40.953 40.800 0.243 0.000 0.948 1156 D HN 0.543 nan 8.370 nan 0.000 0.460 1157 R N -0.527 120.058 120.500 0.141 0.000 2.081 1157 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 1157 R C 2.273 178.587 176.300 0.023 0.000 1.131 1157 R CA 0.672 56.813 56.100 0.069 0.000 0.960 1157 R CB -0.483 29.843 30.300 0.042 0.000 0.856 1157 R HN 0.214 nan 8.270 nan 0.000 0.436 1158 F N 0.109 119.982 119.950 -0.127 0.000 2.095 1158 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 1158 F C 1.620 177.180 175.800 -0.399 0.000 1.104 1158 F CA 1.566 59.391 58.000 -0.292 0.000 1.232 1158 F CB -0.308 38.456 39.000 -0.393 0.000 0.987 1158 F HN 0.008 nan 8.300 nan 0.000 0.475 1159 W N 0.990 122.202 121.300 -0.146 0.000 2.381 1159 W HA -0.112 4.548 4.660 0.000 0.000 0.301 1159 W C 1.397 177.755 176.519 -0.268 0.000 1.205 1159 W CA 0.648 57.796 57.345 -0.328 0.000 1.285 1159 W CB -0.608 28.556 29.460 -0.493 0.000 1.133 1159 W HN -0.103 nan 8.180 nan 0.000 0.521 1166 F N -0.107 119.953 119.950 0.182 0.000 2.713 1166 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 1166 F C -0.850 175.098 175.800 0.246 0.000 1.141 1166 F CA -0.768 57.332 58.000 0.166 0.000 0.939 1166 F CB 1.151 40.241 39.000 0.149 0.000 1.325 1166 F HN -0.096 nan 8.300 nan 0.000 0.453 1167 T N -1.493 113.314 114.554 0.421 0.000 2.926 1167 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 1167 T C -0.800 174.093 174.700 0.322 0.000 1.054 1167 T CA -0.969 61.301 62.100 0.284 0.000 1.015 1167 T CB 1.380 70.305 68.868 0.095 0.000 1.167 1167 T HN 1.102 nan 8.240 nan 0.000 0.526 1168 C N 1.863 121.142 119.300 -0.035 0.000 2.648 1168 C HA 0.279 4.739 4.460 -0.000 0.000 0.419 1168 C C 1.057 176.074 174.990 0.044 0.000 1.352 1168 C CA -0.041 58.947 59.018 -0.049 0.000 1.816 1168 C CB -0.733 26.775 27.740 -0.387 0.000 2.598 1168 C HN 0.837 nan 8.230 nan 0.000 0.598 1169 Q N 3.636 123.496 119.800 0.100 0.000 2.155 1169 Q HA 0.078 4.418 4.340 -0.000 0.000 0.220 1169 Q C 1.656 177.679 176.000 0.038 0.000 0.819 1169 Q CA 0.146 55.983 55.803 0.057 0.000 1.032 1169 Q CB -0.132 28.640 28.738 0.057 0.000 1.151 1169 Q HN 1.052 nan 8.270 nan 0.000 0.487 1170 C N -0.949 118.375 119.300 0.041 0.000 2.419 1170 C HA 0.127 4.587 4.460 -0.000 0.000 0.281 1170 C C 1.789 176.784 174.990 0.008 0.000 1.336 1170 C CA 0.815 59.848 59.018 0.025 0.000 1.770 1170 C CB -1.104 26.650 27.740 0.022 0.000 1.929 1170 C HN 0.683 nan 8.230 nan 0.000 0.509 1171 G N 0.520 109.320 108.800 0.000 0.000 2.168 1171 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 1171 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 1171 G C 0.277 175.172 174.900 -0.009 0.000 0.977 1171 G CA 0.764 45.861 45.100 -0.004 0.000 0.659 1171 G HN 1.238 nan 8.290 nan 0.000 0.533 1172 S N 0.473 116.164 115.700 -0.014 0.000 2.564 1172 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 1172 S C 1.884 176.471 174.600 -0.023 0.000 1.333 1172 S CA 0.651 58.841 58.200 -0.016 0.000 1.048 1172 S CB 0.775 63.964 63.200 -0.019 0.000 0.900 1172 S HN 0.520 nan 8.310 nan 0.000 0.505 1173 E N 4.226 124.415 120.200 -0.019 0.000 2.267 1173 E HA -0.188 4.162 4.350 -0.000 0.000 0.197 1173 E C 0.778 177.360 176.600 -0.030 0.000 0.998 1173 E CA 1.409 57.796 56.400 -0.022 0.000 0.830 1173 E CB -0.298 29.392 29.700 -0.016 0.000 0.751 1173 E HN 0.732 nan 8.360 nan 0.000 0.491 1174 K N 0.163 120.544 120.400 -0.030 0.000 2.417 1174 K HA 0.133 4.453 4.320 -0.000 0.000 0.196 1174 K C 0.174 176.739 176.600 -0.060 0.000 1.023 1174 K CA -0.118 56.146 56.287 -0.038 0.000 1.122 1174 K CB 0.075 32.560 32.500 -0.024 0.000 0.850 1174 K HN 0.097 nan 8.250 nan 0.000 0.521 1175 C N 3.108 122.370 119.300 -0.064 0.000 2.633 1175 C HA 0.032 4.492 4.460 -0.000 0.000 0.415 1175 C C 1.379 176.270 174.990 -0.164 0.000 1.393 1175 C CA 0.046 59.009 59.018 -0.092 0.000 1.700 1175 C CB -0.468 27.226 27.740 -0.077 0.000 2.541 1175 C HN 0.570 nan 8.230 nan 0.000 0.603 1176 K N 3.988 124.222 120.400 -0.276 0.000 2.387 1176 K HA 0.222 4.542 4.320 -0.000 0.000 0.203 1176 K C 0.507 176.685 176.600 -0.704 0.000 1.030 1176 K CA 0.180 56.196 56.287 -0.452 0.000 1.099 1176 K CB 0.023 32.239 32.500 -0.473 0.000 0.863 1176 K HN 0.852 nan 8.250 nan 0.000 0.529 1177 H N 0.780 119.617 119.070 -0.388 0.000 3.052 1177 H HA 0.145 4.701 4.556 -0.000 0.000 0.257 1177 H C -0.066 174.964 175.328 -0.496 0.000 1.193 1177 H CA -0.118 55.553 56.048 -0.629 0.000 1.072 1177 H CB 0.894 29.765 29.762 -1.484 0.000 1.685 1177 H HN 0.260 nan 8.280 nan 0.000 0.630 1178 S N 0.196 115.768 115.700 -0.213 0.000 2.600 1178 S HA 0.323 4.793 4.470 -0.000 0.000 0.265 1178 S C 1.782 176.332 174.600 -0.083 0.000 1.325 1178 S CA 0.002 58.130 58.200 -0.121 0.000 1.002 1178 S CB 1.721 64.872 63.200 -0.082 0.000 0.921 1178 S HN 0.270 nan 8.310 nan 0.000 0.554 1179 A N 0.531 123.328 122.820 -0.037 0.000 1.940 1179 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 1179 A C 2.124 179.687 177.584 -0.036 0.000 1.176 1179 A CA 2.036 54.059 52.037 -0.024 0.000 0.631 1179 A CB -1.204 17.795 19.000 -0.001 0.000 0.814 1179 A HN 0.946 nan 8.150 nan 0.000 0.446 1180 E N -0.334 119.842 120.200 -0.040 0.000 2.015 1180 E HA 0.183 4.533 4.350 -0.000 0.000 0.191 1180 E C 0.787 177.353 176.600 -0.056 0.000 0.991 1180 E CA 1.405 57.780 56.400 -0.042 0.000 0.802 1180 E CB -0.199 29.478 29.700 -0.038 0.000 0.759 1180 E HN 0.625 nan 8.360 nan 0.000 0.447 1181 A N 0.000 122.773 122.820 -0.078 0.000 2.254 1181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1181 A CA 0.000 51.982 52.037 -0.092 0.000 0.836 1181 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 1181 A HN 0.000 nan 8.150 nan 0.000 0.486