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 3nni_1_B DATA FIRST_RESID 921 DATA SEQUENCE IICRDVARGY ENVPIPcVNG VDGEPcPEDY KYISENCETS TMNIDRNITH DATA SEQUENCE LQHCTCVDDC SSSNCLCGQL SIRCWYDKDG RLLQEFNKIE PPLIFECNQA DATA SEQUENCE CSCWRNCKNR VVQSGIKVRL QLYRTAKMGW GVRALQTIPQ GTFICEYVGE DATA SEQUENCE LISDAEADVR EDDSYLFDLD NXXXEVYCID ARYYGNISRF INHLCDPNII DATA SEQUENCE PVRVFMLHQD LRFPRIAFFS SRDIRTGEEL GFDYGDRFWD IKSKYFTCQC DATA SEQUENCE GSEKCKHSAE AIALEQSRLA 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 921 I HA 0.000 nan 4.170 nan 0.000 0.288 921 I C 0.000 176.130 176.117 0.021 0.000 1.063 921 I CA 0.000 61.314 61.300 0.023 0.000 1.566 921 I CB 0.000 38.007 38.000 0.012 0.000 1.214 922 I N -0.272 120.317 120.570 0.032 0.000 2.286 922 I HA 0.098 3.743 4.170 -0.874 0.000 0.245 922 I C 1.275 177.393 176.117 0.002 0.000 1.104 922 I CA 0.986 62.303 61.300 0.029 0.000 1.397 922 I CB -0.488 37.548 38.000 0.060 0.000 1.072 922 I HN 1.090 nan 8.210 nan 0.000 0.417 923 C N 0.706 119.997 119.300 -0.014 0.000 2.481 923 C HA 0.481 4.417 4.460 -0.874 0.000 0.324 923 C C 1.911 176.878 174.990 -0.038 0.000 1.170 923 C CA -0.904 58.092 59.018 -0.037 0.000 1.361 923 C CB 1.072 28.771 27.740 -0.067 0.000 1.977 923 C HN 0.490 nan 8.230 nan 0.000 0.459 924 R N 1.442 121.921 120.500 -0.036 0.000 2.081 924 R HA -0.015 3.801 4.340 -0.874 0.000 0.235 924 R C -0.269 176.003 176.300 -0.046 0.000 1.131 924 R CA 1.416 57.496 56.100 -0.034 0.000 0.960 924 R CB 0.082 30.363 30.300 -0.031 0.000 0.856 924 R HN 0.776 nan 8.270 nan 0.000 0.436 925 D N -1.130 119.230 120.400 -0.066 0.000 2.613 925 D HA 0.025 4.141 4.640 -0.874 0.000 0.230 925 D C 0.662 176.879 176.300 -0.139 0.000 1.365 925 D CA -0.274 53.671 54.000 -0.092 0.000 0.976 925 D CB 1.880 42.630 40.800 -0.083 0.000 1.415 925 D HN -0.103 nan 8.370 nan 0.000 0.589 926 V N 2.100 121.911 119.914 -0.171 0.000 2.759 926 V HA 0.112 3.707 4.120 -0.874 0.000 0.256 926 V C 1.717 177.500 176.094 -0.518 0.000 1.080 926 V CA 1.639 63.809 62.300 -0.216 0.000 1.101 926 V CB -0.623 31.138 31.823 -0.104 0.000 0.698 926 V HN 0.489 nan 8.190 nan 0.000 0.477 927 A N -0.164 122.268 122.820 -0.647 0.000 2.178 927 A HA 0.218 4.013 4.320 -0.874 0.000 0.211 927 A C 1.470 178.905 177.584 -0.249 0.000 1.157 927 A CA 0.404 51.881 52.037 -0.933 0.000 0.780 927 A CB -0.400 18.296 19.000 -0.507 0.000 0.828 927 A HN 0.634 nan 8.150 nan 0.000 0.476 928 R N -2.176 118.236 120.500 -0.147 0.000 3.525 928 R HA -0.218 3.598 4.340 -0.874 0.000 0.276 928 R C 0.970 177.242 176.300 -0.048 0.000 1.116 928 R CA 0.438 56.516 56.100 -0.037 0.000 0.745 928 R CB -2.623 27.705 30.300 0.047 0.000 1.185 928 R HN 1.557 nan 8.270 nan 0.000 0.454 929 G N -1.395 107.367 108.800 -0.064 0.000 2.162 929 G HA2 -0.403 3.033 3.960 -0.874 0.000 0.260 929 G HA3 -0.403 3.033 3.960 -0.874 0.000 0.260 929 G C 0.436 175.277 174.900 -0.097 0.000 0.976 929 G CA 0.584 45.631 45.100 -0.089 0.000 0.655 929 G HN 0.511 nan 8.290 nan 0.000 0.533 930 Y N 0.780 121.069 120.300 -0.018 0.000 2.439 930 Y HA 0.144 4.170 4.550 -0.874 0.000 0.292 930 Y C 1.952 177.886 175.900 0.057 0.000 1.130 930 Y CA 1.295 59.418 58.100 0.038 0.000 1.254 930 Y CB 0.308 38.831 38.460 0.104 0.000 1.000 930 Y HN 0.297 nan 8.280 nan 0.000 0.554 931 E N -0.472 119.831 120.200 0.172 0.000 2.330 931 E HA 0.089 3.915 4.350 -0.874 0.000 0.256 931 E C 0.492 177.136 176.600 0.073 0.000 1.146 931 E CA -0.276 56.204 56.400 0.134 0.000 0.945 931 E CB 0.334 30.109 29.700 0.125 0.000 1.182 931 E HN 0.155 nan 8.360 nan 0.000 0.480 932 N N -0.387 118.354 118.700 0.068 0.000 2.270 932 N HA -0.037 4.179 4.740 -0.874 0.000 0.181 932 N C 0.593 176.120 175.510 0.027 0.000 1.016 932 N CA 0.710 53.786 53.050 0.044 0.000 0.870 932 N CB 0.205 38.722 38.487 0.050 0.000 0.979 932 N HN 0.291 nan 8.380 nan 0.000 0.431 933 V N -1.115 118.816 119.914 0.028 0.000 2.769 933 V HA 0.616 4.212 4.120 -0.874 0.000 0.312 933 V C -2.628 173.470 176.094 0.006 0.000 1.061 933 V CA -2.320 59.988 62.300 0.013 0.000 0.931 933 V CB 2.049 33.879 31.823 0.013 0.000 1.010 933 V HN -0.129 nan 8.190 nan 0.000 0.433 934 P HA 0.466 nan 4.420 nan 0.000 0.275 934 P C -0.718 176.570 177.300 -0.019 0.000 1.228 934 P CA -0.118 62.968 63.100 -0.023 0.000 0.786 934 P CB 1.025 32.709 31.700 -0.027 0.000 0.927 935 I N 3.609 124.158 120.570 -0.035 0.000 2.412 935 I HA 0.266 3.911 4.170 -0.874 0.000 0.279 935 I C -2.267 173.827 176.117 -0.037 0.000 1.063 935 I CA -2.585 58.702 61.300 -0.021 0.000 1.193 935 I CB 1.245 39.248 38.000 0.005 0.000 1.370 935 I HN 0.091 nan 8.210 nan 0.000 0.479 936 P HA 0.070 nan 4.420 nan 0.000 0.274 936 P C -0.748 176.540 177.300 -0.020 0.000 1.237 936 P CA -0.477 62.609 63.100 -0.023 0.000 0.793 936 P CB 0.871 32.567 31.700 -0.007 0.000 0.977 937 c N 3.534 122.116 118.600 -0.030 0.000 2.364 937 c HA 0.750 4.795 4.570 -0.874 0.000 0.324 937 c C -0.434 173.686 174.090 0.050 0.000 1.234 937 c CA -0.352 55.957 56.329 -0.033 0.000 1.417 937 c CB -0.396 42.011 42.510 -0.171 0.000 2.101 937 c HN 0.526 nan 8.230 nan 0.000 0.466 938 V N 4.040 124.045 119.914 0.153 0.000 3.001 938 V HA 0.771 4.367 4.120 -0.874 0.000 0.314 938 V C -1.019 175.238 176.094 0.272 0.000 1.099 938 V CA -0.483 61.922 62.300 0.175 0.000 0.989 938 V CB 2.123 34.022 31.823 0.128 0.000 1.040 938 V HN 0.902 nan 8.190 nan 0.000 0.434 939 N N 1.312 120.119 118.700 0.179 0.000 2.549 939 N HA 0.553 4.768 4.740 -0.874 0.000 0.290 939 N C -0.117 175.419 175.510 0.044 0.000 1.122 939 N CA 0.335 53.444 53.050 0.098 0.000 0.885 939 N CB 1.937 40.489 38.487 0.108 0.000 1.455 939 N HN 1.227 nan 8.380 nan 0.000 0.521 940 G N 1.041 109.856 108.800 0.024 0.000 4.100 940 G HA2 0.303 3.739 3.960 -0.874 0.000 0.294 940 G HA3 0.303 3.739 3.960 -0.874 0.000 0.294 940 G C 0.446 175.339 174.900 -0.012 0.000 1.040 940 G CA -0.030 45.080 45.100 0.016 0.000 0.829 940 G HN 0.381 nan 8.290 nan 0.000 0.505 941 V N 0.100 119.981 119.914 -0.057 0.000 2.948 941 V HA 0.228 3.823 4.120 -0.874 0.000 0.234 941 V C 0.771 176.813 176.094 -0.086 0.000 1.205 941 V CA 1.335 63.587 62.300 -0.080 0.000 1.234 941 V CB 0.834 32.580 31.823 -0.129 0.000 1.020 941 V HN 0.481 nan 8.190 nan 0.000 0.491 942 D N -1.144 119.187 120.400 -0.114 0.000 2.837 942 D HA 0.437 4.552 4.640 -0.874 0.000 0.294 942 D C 0.763 177.027 176.300 -0.059 0.000 1.158 942 D CA 0.259 54.205 54.000 -0.091 0.000 1.073 942 D CB 0.900 41.628 40.800 -0.119 0.000 1.419 942 D HN 0.052 nan 8.370 nan 0.000 0.584 943 G N -1.091 107.687 108.800 -0.037 0.000 3.434 943 G HA2 0.102 3.537 3.960 -0.874 0.000 0.258 943 G HA3 0.102 3.537 3.960 -0.874 0.000 0.258 943 G C -0.088 174.828 174.900 0.027 0.000 1.128 943 G CA -0.261 44.838 45.100 -0.001 0.000 0.792 943 G HN 0.202 nan 8.290 nan 0.000 0.539 944 E N 1.979 122.192 120.200 0.020 0.000 2.344 944 E HA 0.201 4.027 4.350 -0.874 0.000 0.270 944 E C -1.914 174.828 176.600 0.237 0.000 1.021 944 E CA -1.567 54.901 56.400 0.112 0.000 0.887 944 E CB 1.645 31.399 29.700 0.090 0.000 0.997 944 E HN 0.186 nan 8.360 nan 0.000 0.429 945 P HA 0.145 nan 4.420 nan 0.000 0.277 945 P C -0.200 177.238 177.300 0.230 0.000 1.271 945 P CA -0.567 62.647 63.100 0.191 0.000 0.795 945 P CB 0.597 32.358 31.700 0.101 0.000 1.101 946 c N 1.334 119.952 118.600 0.031 0.000 2.642 946 c HA 0.141 4.187 4.570 -0.874 0.000 0.420 946 c C -1.744 172.200 174.090 -0.244 0.000 1.349 946 c CA -0.359 55.796 56.329 -0.291 0.000 1.821 946 c CB -1.483 40.871 42.510 -0.260 0.000 2.637 946 c HN 0.499 nan 8.230 nan 0.000 0.605 947 P HA 0.138 nan 4.420 nan 0.000 0.266 947 P C 0.376 177.750 177.300 0.122 0.000 1.195 947 P CA 0.514 63.572 63.100 -0.069 0.000 0.768 947 P CB 0.404 32.059 31.700 -0.075 0.000 0.838 948 E N -0.452 119.820 120.200 0.120 0.000 2.743 948 E HA 0.008 3.833 4.350 -0.874 0.000 0.222 948 E C 0.130 176.742 176.600 0.021 0.000 0.959 948 E CA -0.112 56.293 56.400 0.008 0.000 1.198 948 E CB 0.126 29.813 29.700 -0.022 0.000 1.100 948 E HN 0.499 nan 8.360 nan 0.000 0.518 949 D N 0.986 121.476 120.400 0.149 0.000 2.519 949 D HA 0.130 4.246 4.640 -0.874 0.000 0.238 949 D C -0.430 175.951 176.300 0.136 0.000 1.192 949 D CA -0.177 53.889 54.000 0.109 0.000 0.835 949 D CB -0.424 40.437 40.800 0.101 0.000 0.975 949 D HN 0.559 nan 8.370 nan 0.000 0.490 950 Y N -2.518 117.724 120.300 -0.097 0.000 2.641 950 Y HA 0.458 4.484 4.550 -0.873 0.000 0.333 950 Y C -1.483 174.338 175.900 -0.132 0.000 1.174 950 Y CA -1.608 56.389 58.100 -0.171 0.000 1.057 950 Y CB 0.640 38.955 38.460 -0.241 0.000 1.322 950 Y HN -0.298 nan 8.280 nan 0.000 0.457 951 K N 2.420 122.623 120.400 -0.330 0.000 2.263 951 K HA 0.333 4.129 4.320 -0.874 0.000 0.272 951 K C -1.838 174.677 176.600 -0.140 0.000 1.033 951 K CA -0.550 55.556 56.287 -0.303 0.000 0.884 951 K CB 0.369 32.727 32.500 -0.236 0.000 1.107 951 K HN 0.718 nan 8.250 nan 0.000 0.460 952 Y N 5.996 126.115 120.300 -0.301 0.000 2.465 952 Y HA 0.271 4.297 4.550 -0.874 0.000 0.331 952 Y C -0.139 175.707 175.900 -0.090 0.000 1.102 952 Y CA -0.005 58.064 58.100 -0.051 0.000 1.358 952 Y CB 0.342 38.786 38.460 -0.026 0.000 1.213 952 Y HN 0.559 nan 8.280 nan 0.000 0.525 953 I N 1.966 122.343 120.570 -0.321 0.000 2.582 953 I HA 0.404 4.050 4.170 -0.874 0.000 0.292 953 I C 0.406 176.319 176.117 -0.341 0.000 1.066 953 I CA -0.586 60.552 61.300 -0.271 0.000 1.053 953 I CB 2.306 40.205 38.000 -0.168 0.000 1.241 953 I HN 0.538 nan 8.210 nan 0.000 0.421 954 S N 2.304 117.889 115.700 -0.191 0.000 2.446 954 S HA 0.204 4.149 4.470 -0.874 0.000 0.225 954 S C 0.442 175.010 174.600 -0.053 0.000 1.016 954 S CA 0.246 58.438 58.200 -0.014 0.000 0.943 954 S CB -0.337 62.955 63.200 0.153 0.000 0.786 954 S HN 0.804 nan 8.310 nan 0.000 0.508 955 E N 1.154 121.299 120.200 -0.091 0.000 2.277 955 E HA 0.427 4.253 4.350 -0.874 0.000 0.266 955 E C -1.059 175.476 176.600 -0.108 0.000 0.901 955 E CA -1.019 55.336 56.400 -0.074 0.000 0.782 955 E CB 0.844 30.519 29.700 -0.043 0.000 1.228 955 E HN 0.106 nan 8.360 nan 0.000 0.424 956 N N 0.957 119.600 118.700 -0.094 0.000 2.353 956 N HA 0.010 4.225 4.740 -0.874 0.000 0.248 956 N C -0.378 175.053 175.510 -0.132 0.000 1.240 956 N CA 0.262 53.251 53.050 -0.102 0.000 0.862 956 N CB 0.243 38.686 38.487 -0.073 0.000 1.086 956 N HN 0.514 nan 8.380 nan 0.000 0.453 957 C N 0.223 119.428 119.300 -0.158 0.000 2.913 957 C HA 0.823 4.759 4.460 -0.874 0.000 0.322 957 C C -0.344 174.524 174.990 -0.204 0.000 1.292 957 C CA -0.923 57.968 59.018 -0.213 0.000 1.649 957 C CB 1.232 28.782 27.740 -0.317 0.000 2.139 957 C HN 0.816 nan 8.230 nan 0.000 0.475 958 E N -0.293 119.779 120.200 -0.213 0.000 2.288 958 E HA 0.604 4.430 4.350 -0.874 0.000 0.268 958 E C -0.325 176.179 176.600 -0.160 0.000 0.885 958 E CA -0.352 55.949 56.400 -0.165 0.000 0.767 958 E CB 1.900 31.503 29.700 -0.163 0.000 1.220 958 E HN 0.801 nan 8.360 nan 0.000 0.427 959 T N -1.563 112.933 114.554 -0.096 0.000 3.091 959 T HA 0.268 4.093 4.350 -0.874 0.000 0.277 959 T C 0.102 174.786 174.700 -0.027 0.000 0.996 959 T CA 0.044 62.103 62.100 -0.067 0.000 0.897 959 T CB -0.205 68.644 68.868 -0.031 0.000 1.109 959 T HN 0.502 nan 8.240 nan 0.000 0.534 960 S N 0.226 115.914 115.700 -0.021 0.000 2.588 960 S HA 0.512 4.458 4.470 -0.874 0.000 0.269 960 S C -0.683 173.913 174.600 -0.006 0.000 1.157 960 S CA -0.958 57.244 58.200 0.003 0.000 0.824 960 S CB 0.987 64.210 63.200 0.038 0.000 1.126 960 S HN 0.191 nan 8.310 nan 0.000 0.464 961 T N 2.196 116.754 114.554 0.006 0.000 2.775 961 T HA 0.205 4.030 4.350 -0.874 0.000 0.281 961 T C 0.839 175.553 174.700 0.023 0.000 0.908 961 T CA -0.409 61.690 62.100 -0.001 0.000 1.123 961 T CB -0.299 68.572 68.868 0.005 0.000 0.879 961 T HN 0.488 nan 8.240 nan 0.000 0.547 962 M N 1.475 121.063 119.600 -0.020 0.000 2.545 962 M HA 0.161 4.116 4.480 -0.874 0.000 0.264 962 M C 0.612 176.896 176.300 -0.028 0.000 1.155 962 M CA 0.018 55.313 55.300 -0.009 0.000 1.162 962 M CB -1.455 31.026 32.600 -0.199 0.000 1.330 962 M HN 0.602 nan 8.290 nan 0.000 0.479 963 N N 1.579 120.232 118.700 -0.079 0.000 2.642 963 N HA -0.176 4.040 4.740 -0.874 0.000 0.269 963 N C -0.957 174.498 175.510 -0.092 0.000 1.073 963 N CA 0.130 53.137 53.050 -0.071 0.000 0.748 963 N CB -1.657 36.819 38.487 -0.019 0.000 0.894 963 N HN 0.339 nan 8.380 nan 0.000 0.548 964 I N 0.252 120.697 120.570 -0.207 0.000 2.598 964 I HA -0.032 3.614 4.170 -0.874 0.000 0.284 964 I C 0.952 176.964 176.117 -0.175 0.000 1.140 964 I CA -0.034 61.102 61.300 -0.274 0.000 1.420 964 I CB 0.306 37.971 38.000 -0.558 0.000 1.387 964 I HN 0.270 nan 8.210 nan 0.000 0.553 965 D N 6.251 126.605 120.400 -0.077 0.000 2.389 965 D HA 0.035 4.151 4.640 -0.874 0.000 0.278 965 D C 0.860 177.148 176.300 -0.019 0.000 1.398 965 D CA 0.348 54.337 54.000 -0.019 0.000 1.090 965 D CB 0.333 41.190 40.800 0.095 0.000 1.108 965 D HN 0.586 nan 8.370 nan 0.000 0.532 966 R N 3.459 123.921 120.500 -0.062 0.000 2.609 966 R HA 0.106 3.922 4.340 -0.874 0.000 0.326 966 R C 0.580 176.847 176.300 -0.055 0.000 1.090 966 R CA -0.505 55.579 56.100 -0.028 0.000 1.072 966 R CB -0.761 29.511 30.300 -0.047 0.000 1.330 966 R HN 0.365 nan 8.270 nan 0.000 0.572 967 N N 0.962 119.584 118.700 -0.130 0.000 2.420 967 N HA 0.060 4.276 4.740 -0.874 0.000 0.262 967 N C 0.880 176.350 175.510 -0.066 0.000 1.144 967 N CA -0.213 52.708 53.050 -0.215 0.000 0.952 967 N CB 0.931 39.014 38.487 -0.673 0.000 1.081 967 N HN 0.399 nan 8.380 nan 0.000 0.480 968 I N 3.263 123.817 120.570 -0.027 0.000 2.361 968 I HA -0.269 3.376 4.170 -0.874 0.000 0.251 968 I C 2.000 178.150 176.117 0.056 0.000 1.133 968 I CA 1.401 62.709 61.300 0.014 0.000 1.413 968 I CB 0.071 38.064 38.000 -0.011 0.000 1.073 968 I HN 0.664 nan 8.210 nan 0.000 0.424 969 T N -3.492 111.107 114.554 0.076 0.000 2.995 969 T HA -0.158 3.668 4.350 -0.874 0.000 0.269 969 T C 1.720 176.565 174.700 0.242 0.000 1.091 969 T CA 1.142 63.328 62.100 0.142 0.000 1.128 969 T CB -0.753 68.195 68.868 0.134 0.000 0.891 969 T HN 0.521 nan 8.240 nan 0.000 0.492 970 H N 0.266 119.367 119.070 0.051 0.000 2.502 970 H HA 0.280 4.311 4.556 -0.874 0.000 0.283 970 H C 0.431 175.798 175.328 0.064 0.000 1.015 970 H CA -0.224 55.854 56.048 0.050 0.000 1.298 970 H CB 0.052 29.842 29.762 0.047 0.000 1.411 970 H HN 0.309 nan 8.280 nan 0.000 0.556 971 L N 2.540 123.890 121.223 0.213 0.000 2.462 971 L HA -0.018 3.798 4.340 -0.874 0.000 0.272 971 L C 0.348 177.338 176.870 0.200 0.000 1.166 971 L CA 0.279 55.230 54.840 0.185 0.000 0.880 971 L CB 0.690 42.850 42.059 0.169 0.000 1.142 971 L HN 0.185 nan 8.230 nan 0.000 0.473 972 Q N 4.491 124.352 119.800 0.102 0.000 2.279 972 Q HA 0.231 4.047 4.340 -0.874 0.000 0.256 972 Q C -0.668 175.374 176.000 0.070 0.000 0.937 972 Q CA -0.246 55.556 55.803 -0.001 0.000 0.933 972 Q CB 1.033 29.691 28.738 -0.133 0.000 1.189 972 Q HN 0.557 nan 8.270 nan 0.000 0.417 973 H N -0.608 118.460 119.070 -0.003 0.000 2.949 973 H HA 0.531 4.563 4.556 -0.874 0.000 0.356 973 H C -0.535 174.797 175.328 0.007 0.000 1.212 973 H CA -1.165 54.893 56.048 0.017 0.000 1.136 973 H CB 0.804 30.584 29.762 0.030 0.000 1.869 973 H HN 0.761 nan 8.280 nan 0.000 0.556 974 C N 0.204 119.579 119.300 0.125 0.000 2.349 974 C HA 0.611 4.547 4.460 -0.874 0.000 0.361 974 C C 1.537 176.609 174.990 0.137 0.000 1.189 974 C CA 0.095 59.151 59.018 0.063 0.000 2.155 974 C CB 0.823 28.599 27.740 0.061 0.000 2.336 974 C HN 0.936 nan 8.230 nan 0.000 0.540 975 T N -2.094 112.507 114.554 0.077 0.000 3.176 975 T HA 0.203 4.029 4.350 -0.874 0.000 0.263 975 T C 0.357 175.102 174.700 0.075 0.000 1.021 975 T CA -0.235 61.920 62.100 0.091 0.000 0.905 975 T CB -1.201 67.702 68.868 0.058 0.000 1.057 975 T HN 0.843 nan 8.240 nan 0.000 0.558 976 C N 1.344 120.687 119.300 0.072 0.000 2.538 976 C HA 0.469 4.405 4.460 -0.874 0.000 0.408 976 C C 2.000 177.039 174.990 0.082 0.000 1.421 976 C CA 0.052 59.108 59.018 0.063 0.000 1.642 976 C CB -0.721 27.055 27.740 0.060 0.000 2.553 976 C HN 0.674 nan 8.230 nan 0.000 0.604 977 V N 2.811 122.762 119.914 0.061 0.000 3.578 977 V HA 0.124 3.720 4.120 -0.874 0.000 0.290 977 V C 0.980 177.086 176.094 0.020 0.000 1.376 977 V CA 0.942 63.282 62.300 0.066 0.000 1.083 977 V CB -0.380 31.474 31.823 0.052 0.000 0.911 977 V HN 0.919 nan 8.190 nan 0.000 0.433 978 D N -0.482 119.923 120.400 0.007 0.000 2.415 978 D HA 0.131 4.247 4.640 -0.874 0.000 0.265 978 D C 0.377 176.658 176.300 -0.031 0.000 1.206 978 D CA 0.580 54.560 54.000 -0.034 0.000 1.113 978 D CB -0.159 40.628 40.800 -0.023 0.000 1.192 978 D HN 0.218 nan 8.370 nan 0.000 0.586 979 D N -1.556 118.829 120.400 -0.025 0.000 2.368 979 D HA 0.073 4.189 4.640 -0.874 0.000 0.218 979 D C 0.112 176.431 176.300 0.032 0.000 1.112 979 D CA -0.603 53.395 54.000 -0.004 0.000 0.834 979 D CB -1.043 39.743 40.800 -0.023 0.000 0.953 979 D HN 0.422 nan 8.370 nan 0.000 0.505 980 C N 0.958 120.280 119.300 0.037 0.000 4.454 980 C HA -0.150 3.785 4.460 -0.874 0.000 0.298 980 C C 1.887 176.901 174.990 0.039 0.000 1.384 980 C CA 0.834 59.879 59.018 0.046 0.000 2.002 980 C CB -3.224 24.559 27.740 0.072 0.000 1.249 980 C HN 0.612 nan 8.230 nan 0.000 0.783 981 S N -0.918 114.796 115.700 0.023 0.000 2.517 981 S HA 0.221 4.167 4.470 -0.874 0.000 0.214 981 S C 0.656 175.257 174.600 0.001 0.000 0.991 981 S CA 0.606 58.817 58.200 0.019 0.000 0.906 981 S CB 0.096 63.305 63.200 0.015 0.000 0.789 981 S HN 1.218 nan 8.310 nan 0.000 0.513 982 S N 1.775 117.472 115.700 -0.004 0.000 2.632 982 S HA 0.420 4.366 4.470 -0.874 0.000 0.271 982 S C 1.139 175.720 174.600 -0.030 0.000 1.260 982 S CA -0.052 58.139 58.200 -0.016 0.000 1.010 982 S CB 1.357 64.550 63.200 -0.013 0.000 0.965 982 S HN 0.422 nan 8.310 nan 0.000 0.534 983 S N 0.832 116.507 115.700 -0.042 0.000 2.474 983 S HA -0.121 3.825 4.470 -0.874 0.000 0.235 983 S C 1.257 175.825 174.600 -0.054 0.000 0.997 983 S CA 1.049 59.213 58.200 -0.061 0.000 0.949 983 S CB -0.887 62.275 63.200 -0.063 0.000 0.766 983 S HN 0.824 nan 8.310 nan 0.000 0.517 984 N N 0.432 119.110 118.700 -0.037 0.000 2.515 984 N HA 0.060 4.275 4.740 -0.874 0.000 0.185 984 N C 0.186 175.679 175.510 -0.028 0.000 1.109 984 N CA 0.084 53.114 53.050 -0.032 0.000 0.903 984 N CB -0.232 38.241 38.487 -0.023 0.000 0.969 984 N HN 0.514 nan 8.380 nan 0.000 0.450 985 C N 0.508 119.794 119.300 -0.024 0.000 2.648 985 C HA 0.255 4.190 4.460 -0.874 0.000 0.406 985 C C 2.304 177.279 174.990 -0.025 0.000 1.406 985 C CA -0.330 58.682 59.018 -0.010 0.000 1.610 985 C CB -1.377 26.366 27.740 0.006 0.000 2.451 985 C HN 0.475 nan 8.230 nan 0.000 0.608 986 L N 5.961 127.167 121.223 -0.028 0.000 2.042 986 L HA -0.112 3.704 4.340 -0.874 0.000 0.210 986 L C 2.563 179.402 176.870 -0.053 0.000 1.076 986 L CA 2.771 57.577 54.840 -0.058 0.000 0.749 986 L CB -2.104 39.904 42.059 -0.085 0.000 0.893 986 L HN 1.021 nan 8.230 nan 0.000 0.432 987 C N 0.201 119.499 119.300 -0.003 0.000 2.440 987 C HA 0.096 4.032 4.460 -0.874 0.000 0.278 987 C C 3.148 178.171 174.990 0.054 0.000 1.295 987 C CA 0.341 59.388 59.018 0.047 0.000 1.738 987 C CB -1.654 26.154 27.740 0.112 0.000 1.987 987 C HN 0.778 nan 8.230 nan 0.000 0.492 988 G N -0.136 108.670 108.800 0.010 0.000 2.404 988 G HA2 -0.199 3.236 3.960 -0.874 0.000 0.215 988 G HA3 -0.199 3.236 3.960 -0.874 0.000 0.215 988 G C 1.576 176.423 174.900 -0.089 0.000 1.174 988 G CA 0.481 45.552 45.100 -0.048 0.000 0.780 988 G HN 0.656 nan 8.290 nan 0.000 0.537 989 Q N -0.312 119.440 119.800 -0.080 0.000 2.170 989 Q HA 0.039 3.855 4.340 -0.874 0.000 0.203 989 Q C 2.598 178.554 176.000 -0.074 0.000 0.976 989 Q CA 0.733 56.483 55.803 -0.088 0.000 0.858 989 Q CB -0.222 28.467 28.738 -0.082 0.000 0.907 989 Q HN 0.435 nan 8.270 nan 0.000 0.433 990 L N -0.076 121.098 121.223 -0.082 0.000 2.131 990 L HA -0.127 3.688 4.340 -0.874 0.000 0.210 990 L C 1.466 178.378 176.870 0.071 0.000 1.092 990 L CA 0.782 55.539 54.840 -0.138 0.000 0.759 990 L CB 0.021 41.846 42.059 -0.389 0.000 0.903 990 L HN 0.034 nan 8.230 nan 0.000 0.435 991 S N -0.664 115.133 115.700 0.163 0.000 2.618 991 S HA 0.339 4.285 4.470 -0.874 0.000 0.242 991 S C 1.449 176.149 174.600 0.165 0.000 0.972 991 S CA 0.541 58.913 58.200 0.288 0.000 1.004 991 S CB -0.019 63.358 63.200 0.295 0.000 0.778 991 S HN 0.396 nan 8.310 nan 0.000 0.459 992 I N -0.009 120.591 120.570 0.051 0.000 4.300 992 I HA -0.342 3.303 4.170 -0.874 0.000 0.079 992 I C 0.515 176.483 176.117 -0.248 0.000 0.562 992 I CA 2.124 63.406 61.300 -0.030 0.000 1.126 992 I CB -1.681 36.406 38.000 0.144 0.000 1.002 992 I HN 0.710 nan 8.210 nan 0.000 0.174 993 R N -0.832 119.339 120.500 -0.549 0.000 2.690 993 R HA 0.656 4.471 4.340 -0.874 0.000 0.269 993 R C -0.395 175.434 176.300 -0.784 0.000 1.037 993 R CA 0.107 55.820 56.100 -0.645 0.000 0.877 993 R CB 1.078 30.942 30.300 -0.728 0.000 1.255 993 R HN 1.693 nan 8.270 nan 0.000 0.467 994 C N 2.440 121.475 119.300 -0.442 0.000 2.619 994 C HA 0.270 4.206 4.460 -0.874 0.000 0.389 994 C C 0.601 175.386 174.990 -0.341 0.000 1.314 994 C CA -0.504 58.337 59.018 -0.295 0.000 1.678 994 C CB -1.454 26.237 27.740 -0.082 0.000 2.398 994 C HN 0.877 nan 8.230 nan 0.000 0.582 995 W N 3.204 124.383 121.300 -0.201 0.000 2.937 995 W HA 0.150 4.508 4.660 -0.504 0.000 0.245 995 W C 0.409 176.801 176.519 -0.212 0.000 1.306 995 W CA -0.562 56.678 57.345 -0.176 0.000 1.470 995 W CB -0.285 29.106 29.460 -0.115 0.000 1.132 995 W HN 0.629 nan 8.180 nan 0.000 0.675 996 Y N 2.007 122.402 120.300 0.159 0.000 2.304 996 Y HA 0.161 4.202 4.550 -0.849 0.000 0.328 996 Y C 0.894 176.843 175.900 0.081 0.000 1.123 996 Y CA -1.826 56.334 58.100 0.100 0.000 1.218 996 Y CB 0.017 38.530 38.460 0.090 0.000 1.207 996 Y HN -0.056 nan 8.280 nan 0.000 0.495 997 D N 0.483 121.028 120.400 0.243 0.000 2.453 997 D HA 0.146 4.262 4.640 -0.874 0.000 0.282 997 D C 1.251 177.625 176.300 0.125 0.000 1.222 997 D CA -0.497 53.594 54.000 0.151 0.000 1.079 997 D CB 0.468 41.342 40.800 0.125 0.000 1.128 997 D HN 0.398 nan 8.370 nan 0.000 0.568 998 K N -0.885 119.567 120.400 0.086 0.000 2.063 998 K HA -0.162 3.633 4.320 -0.874 0.000 0.208 998 K C 0.466 177.101 176.600 0.058 0.000 1.048 998 K CA 1.664 57.989 56.287 0.062 0.000 0.928 998 K CB -0.200 32.328 32.500 0.048 0.000 0.713 998 K HN 0.400 nan 8.250 nan 0.000 0.442 999 D N -1.200 119.239 120.400 0.066 0.000 2.340 999 D HA 0.074 4.190 4.640 -0.874 0.000 0.217 999 D C 0.660 176.995 176.300 0.058 0.000 1.081 999 D CA 0.777 54.811 54.000 0.055 0.000 0.842 999 D CB 0.813 41.647 40.800 0.056 0.000 0.934 999 D HN 0.525 nan 8.370 nan 0.000 0.511 1000 G N 1.896 110.740 108.800 0.074 0.000 2.137 1000 G HA2 -0.300 3.135 3.960 -0.874 0.000 0.237 1000 G HA3 -0.300 3.135 3.960 -0.874 0.000 0.237 1000 G C 0.229 175.217 174.900 0.148 0.000 1.002 1000 G CA -0.329 44.793 45.100 0.037 0.000 0.702 1000 G HN 0.262 nan 8.290 nan 0.000 0.515 1001 R N -0.637 119.984 120.500 0.202 0.000 2.486 1001 R HA 0.623 4.439 4.340 -0.874 0.000 0.286 1001 R C 0.834 177.273 176.300 0.231 0.000 0.999 1001 R CA -0.893 55.348 56.100 0.234 0.000 0.993 1001 R CB 1.046 31.442 30.300 0.160 0.000 1.084 1001 R HN 0.209 nan 8.270 nan 0.000 0.487 1002 L N 3.502 124.797 121.223 0.121 0.000 2.490 1002 L HA 0.049 3.864 4.340 -0.874 0.000 0.274 1002 L C 0.247 177.140 176.870 0.039 0.000 1.201 1002 L CA -0.006 54.773 54.840 -0.101 0.000 0.869 1002 L CB 0.113 41.801 42.059 -0.618 0.000 1.123 1002 L HN 0.368 nan 8.230 nan 0.000 0.484 1003 L N 3.314 124.629 121.223 0.152 0.000 2.485 1003 L HA -0.038 3.778 4.340 -0.874 0.000 0.275 1003 L C 1.783 178.768 176.870 0.191 0.000 1.207 1003 L CA 0.328 55.291 54.840 0.206 0.000 0.855 1003 L CB 0.529 42.770 42.059 0.304 0.000 1.114 1003 L HN 0.859 nan 8.230 nan 0.000 0.485 1004 Q N 2.537 122.424 119.800 0.145 0.000 2.173 1004 Q HA -0.260 3.555 4.340 -0.874 0.000 0.208 1004 Q C 1.768 177.849 176.000 0.135 0.000 0.989 1004 Q CA 2.306 58.182 55.803 0.121 0.000 0.872 1004 Q CB -0.892 27.902 28.738 0.094 0.000 0.909 1004 Q HN 0.830 nan 8.270 nan 0.000 0.420 1005 E N -0.845 119.456 120.200 0.169 0.000 2.401 1005 E HA 0.113 3.939 4.350 -0.874 0.000 0.199 1005 E C 0.185 176.860 176.600 0.124 0.000 1.023 1005 E CA -0.039 56.461 56.400 0.166 0.000 0.859 1005 E CB -0.392 29.441 29.700 0.221 0.000 0.780 1005 E HN 0.703 nan 8.360 nan 0.000 0.523 1006 F N 2.070 121.977 119.950 -0.071 0.000 2.608 1006 F HA -0.057 4.236 4.527 -0.389 0.000 0.380 1006 F C 0.707 176.309 175.800 -0.330 0.000 1.083 1006 F CA -0.258 57.495 58.000 -0.412 0.000 1.266 1006 F CB 0.357 39.123 39.000 -0.390 0.000 1.076 1006 F HN -0.147 nan 8.300 nan 0.000 0.574 1007 N N 5.132 123.291 118.700 -0.901 0.000 2.400 1007 N HA 0.037 4.253 4.740 -0.874 0.000 0.267 1007 N C 0.764 176.027 175.510 -0.411 0.000 1.208 1007 N CA 0.688 53.409 53.050 -0.548 0.000 0.951 1007 N CB 1.092 39.256 38.487 -0.539 0.000 1.227 1007 N HN 0.826 nan 8.380 nan 0.000 0.488 1008 K N 3.255 123.604 120.400 -0.085 0.000 2.296 1008 K HA 0.020 3.816 4.320 -0.874 0.000 0.200 1008 K C 2.056 178.672 176.600 0.026 0.000 1.048 1008 K CA 1.357 57.679 56.287 0.060 0.000 0.966 1008 K CB -1.134 31.425 32.500 0.099 0.000 0.754 1008 K HN 0.543 nan 8.250 nan 0.000 0.466 1009 I N 0.565 121.122 120.570 -0.023 0.000 2.270 1009 I HA 0.365 4.011 4.170 -0.874 0.000 0.239 1009 I C 1.864 177.966 176.117 -0.025 0.000 1.080 1009 I CA 1.627 62.925 61.300 -0.005 0.000 1.383 1009 I CB -0.910 37.086 38.000 -0.008 0.000 1.097 1009 I HN 0.603 nan 8.210 nan 0.000 0.420 1010 E N 2.706 122.854 120.200 -0.086 0.000 2.546 1010 E HA 0.588 4.414 4.350 -0.874 0.000 0.227 1010 E C -2.952 173.526 176.600 -0.203 0.000 1.009 1010 E CA -1.886 54.456 56.400 -0.097 0.000 0.813 1010 E CB -0.391 29.263 29.700 -0.076 0.000 1.269 1010 E HN 0.679 nan 8.360 nan 0.000 0.432 1011 P HA 0.298 nan 4.420 nan 0.000 0.276 1011 P C -2.259 174.883 177.300 -0.264 0.000 1.230 1011 P CA -0.950 61.939 63.100 -0.351 0.000 0.776 1011 P CB 0.920 32.585 31.700 -0.058 0.000 0.888 1012 P HA 0.251 nan 4.420 nan 0.000 0.278 1012 P C -0.556 176.760 177.300 0.027 0.000 1.266 1012 P CA -0.492 62.539 63.100 -0.115 0.000 0.807 1012 P CB 0.785 32.451 31.700 -0.057 0.000 1.094 1013 L N 0.885 122.186 121.223 0.129 0.000 2.410 1013 L HA 0.229 4.045 4.340 -0.874 0.000 0.273 1013 L C 0.664 177.643 176.870 0.181 0.000 1.152 1013 L CA -0.064 54.853 54.840 0.129 0.000 0.855 1013 L CB -0.244 41.925 42.059 0.183 0.000 1.129 1013 L HN 0.222 nan 8.230 nan 0.000 0.463 1014 I N 3.479 124.093 120.570 0.074 0.000 2.321 1014 I HA 0.221 3.867 4.170 -0.874 0.000 0.291 1014 I C -0.661 175.482 176.117 0.044 0.000 0.998 1014 I CA -0.127 61.260 61.300 0.144 0.000 1.227 1014 I CB 0.880 38.949 38.000 0.116 0.000 1.368 1014 I HN 0.360 nan 8.210 nan 0.000 0.466 1015 F N 5.391 125.461 119.950 0.201 0.000 2.308 1015 F HA 0.329 4.325 4.527 -0.885 0.000 0.370 1015 F C 0.835 176.728 175.800 0.155 0.000 1.100 1015 F CA -0.519 57.593 58.000 0.187 0.000 1.108 1015 F CB 0.588 39.660 39.000 0.120 0.000 1.293 1015 F HN 0.435 nan 8.300 nan 0.000 0.478 1016 E N 1.424 121.788 120.200 0.275 0.000 2.371 1016 E HA 0.189 4.015 4.350 -0.874 0.000 0.257 1016 E C -0.335 176.386 176.600 0.201 0.000 1.134 1016 E CA -0.603 55.937 56.400 0.234 0.000 0.919 1016 E CB 1.046 30.852 29.700 0.176 0.000 1.025 1016 E HN 0.513 nan 8.360 nan 0.000 0.438 1017 C N 2.264 121.664 119.300 0.166 0.000 2.703 1017 C HA 0.077 4.013 4.460 -0.874 0.000 0.411 1017 C C 0.590 175.648 174.990 0.114 0.000 1.290 1017 C CA -0.203 58.898 59.018 0.139 0.000 2.054 1017 C CB -1.027 26.787 27.740 0.123 0.000 2.732 1017 C HN 0.775 nan 8.230 nan 0.000 0.650 1018 N N 0.715 119.479 118.700 0.106 0.000 3.102 1018 N HA 0.283 4.498 4.740 -0.874 0.000 0.299 1018 N C 0.299 175.835 175.510 0.042 0.000 1.482 1018 N CA -0.785 52.312 53.050 0.078 0.000 0.785 1018 N CB 0.310 38.857 38.487 0.099 0.000 1.680 1018 N HN 0.612 nan 8.380 nan 0.000 0.594 1019 Q N -1.222 118.589 119.800 0.019 0.000 2.500 1019 Q HA 0.009 3.825 4.340 -0.874 0.000 0.213 1019 Q C 0.621 176.587 176.000 -0.057 0.000 0.974 1019 Q CA 1.568 57.361 55.803 -0.017 0.000 0.918 1019 Q CB -0.340 28.388 28.738 -0.016 0.000 0.980 1019 Q HN 0.684 nan 8.270 nan 0.000 0.505 1020 A N 0.263 123.039 122.820 -0.074 0.000 2.169 1020 A HA 0.171 3.967 4.320 -0.874 0.000 0.210 1020 A C 0.923 178.311 177.584 -0.327 0.000 1.168 1020 A CA -0.157 51.731 52.037 -0.249 0.000 0.813 1020 A CB 0.028 18.855 19.000 -0.289 0.000 0.861 1020 A HN 0.454 nan 8.150 nan 0.000 0.481 1021 C N 0.905 120.176 119.300 -0.049 0.000 2.689 1021 C HA 0.307 4.243 4.460 -0.874 0.000 0.409 1021 C C 2.291 177.304 174.990 0.039 0.000 1.293 1021 C CA 0.435 59.498 59.018 0.076 0.000 2.136 1021 C CB 0.728 28.540 27.740 0.120 0.000 2.719 1021 C HN 0.668 nan 8.230 nan 0.000 0.644 1022 S N 0.067 115.823 115.700 0.092 0.000 2.527 1022 S HA -0.024 3.921 4.470 -0.874 0.000 0.222 1022 S C 0.813 175.492 174.600 0.133 0.000 0.985 1022 S CA 0.243 58.493 58.200 0.084 0.000 0.921 1022 S CB -0.808 62.452 63.200 0.099 0.000 0.772 1022 S HN 0.947 nan 8.310 nan 0.000 0.529 1023 C N 0.028 119.422 119.300 0.156 0.000 2.633 1023 C HA 0.619 4.555 4.460 -0.874 0.000 0.345 1023 C C 0.460 175.624 174.990 0.291 0.000 1.384 1023 C CA -1.546 57.615 59.018 0.238 0.000 2.418 1023 C CB -1.099 26.746 27.740 0.174 0.000 2.425 1023 C HN 0.552 nan 8.230 nan 0.000 0.705 1024 W N 0.024 121.334 121.300 0.017 0.000 2.359 1024 W HA 0.575 4.709 4.660 -0.876 0.000 0.344 1024 W C 1.640 178.166 176.519 0.012 0.000 1.170 1024 W CA -0.565 56.787 57.345 0.012 0.000 1.296 1024 W CB 0.378 29.844 29.460 0.009 0.000 1.197 1024 W HN 0.770 nan 8.180 nan 0.000 0.618 1025 R N 2.053 122.657 120.500 0.173 0.000 2.293 1025 R HA -0.161 3.655 4.340 -0.874 0.000 0.219 1025 R C 1.042 177.410 176.300 0.114 0.000 1.091 1025 R CA 1.731 57.890 56.100 0.098 0.000 1.004 1025 R CB -0.635 29.687 30.300 0.037 0.000 0.865 1025 R HN 0.496 nan 8.270 nan 0.000 0.469 1026 N N -0.299 118.506 118.700 0.174 0.000 2.273 1026 N HA -0.002 4.213 4.740 -0.874 0.000 0.231 1026 N C 0.067 175.631 175.510 0.091 0.000 1.134 1026 N CA 0.126 53.246 53.050 0.118 0.000 0.856 1026 N CB -1.016 37.547 38.487 0.128 0.000 1.068 1026 N HN 0.311 nan 8.380 nan 0.000 0.510 1027 C N 0.359 119.722 119.300 0.105 0.000 2.633 1027 C HA 0.386 4.322 4.460 -0.874 0.000 0.345 1027 C C 1.625 176.651 174.990 0.059 0.000 1.384 1027 C CA -0.681 58.386 59.018 0.082 0.000 2.418 1027 C CB 0.949 28.752 27.740 0.106 0.000 2.425 1027 C HN 0.218 nan 8.230 nan 0.000 0.705 1028 K N 0.833 121.272 120.400 0.064 0.000 2.486 1028 K HA -0.022 3.773 4.320 -0.874 0.000 0.194 1028 K C 0.475 177.155 176.600 0.134 0.000 1.033 1028 K CA 0.799 57.131 56.287 0.075 0.000 1.004 1028 K CB -0.575 31.975 32.500 0.082 0.000 0.798 1028 K HN 0.742 nan 8.250 nan 0.000 0.495 1029 N N 1.150 119.940 118.700 0.150 0.000 2.635 1029 N HA 0.085 4.301 4.740 -0.874 0.000 0.307 1029 N C -0.626 174.983 175.510 0.165 0.000 1.433 1029 N CA -0.092 53.112 53.050 0.256 0.000 0.973 1029 N CB 0.173 38.795 38.487 0.225 0.000 1.304 1029 N HN -0.058 nan 8.380 nan 0.000 0.507 1030 R N -0.268 120.241 120.500 0.015 0.000 2.617 1030 R HA 0.203 4.019 4.340 -0.874 0.000 0.432 1030 R C 0.464 176.653 176.300 -0.184 0.000 1.018 1030 R CA -0.021 56.056 56.100 -0.040 0.000 1.077 1030 R CB 0.410 30.710 30.300 -0.001 0.000 1.394 1030 R HN 0.024 nan 8.270 nan 0.000 0.608 1031 V N -0.132 119.541 119.914 -0.403 0.000 2.244 1031 V HA -0.203 3.393 4.120 -0.874 0.000 0.244 1031 V C 2.117 177.872 176.094 -0.565 0.000 1.042 1031 V CA 1.801 63.781 62.300 -0.533 0.000 1.006 1031 V CB -0.055 31.184 31.823 -0.974 0.000 0.641 1031 V HN 0.149 nan 8.190 nan 0.000 0.446 1032 V N 1.354 120.885 119.914 -0.639 0.000 2.343 1032 V HA -0.311 3.285 4.120 -0.874 0.000 0.247 1032 V C 2.575 178.338 176.094 -0.551 0.000 1.051 1032 V CA 2.307 64.004 62.300 -1.005 0.000 1.036 1032 V CB -1.115 30.339 31.823 -0.614 0.000 0.654 1032 V HN 0.828 nan 8.190 nan 0.000 0.451 1033 Q N -0.017 119.616 119.800 -0.279 0.000 2.364 1033 Q HA -0.123 3.693 4.340 -0.874 0.000 0.207 1033 Q C 1.894 177.832 176.000 -0.104 0.000 0.970 1033 Q CA 1.738 57.455 55.803 -0.142 0.000 0.888 1033 Q CB -0.399 28.295 28.738 -0.074 0.000 0.951 1033 Q HN 0.531 nan 8.270 nan 0.000 0.469 1034 S N 0.266 115.883 115.700 -0.139 0.000 2.562 1034 S HA 0.248 4.193 4.470 -0.874 0.000 0.221 1034 S C 0.843 175.443 174.600 0.000 0.000 0.975 1034 S CA 0.421 58.583 58.200 -0.063 0.000 0.918 1034 S CB -0.037 63.121 63.200 -0.070 0.000 0.772 1034 S HN 0.810 nan 8.310 nan 0.000 0.531 1035 G N 1.604 110.412 108.800 0.014 0.000 2.782 1035 G HA2 -0.244 3.192 3.960 -0.874 0.000 0.228 1035 G HA3 -0.244 3.192 3.960 -0.874 0.000 0.228 1035 G C -0.369 174.748 174.900 0.361 0.000 1.372 1035 G CA -0.702 44.514 45.100 0.194 0.000 0.862 1035 G HN 0.361 nan 8.290 nan 0.000 0.547 1036 I N 1.052 121.791 120.570 0.283 0.000 2.741 1036 I HA 0.049 3.695 4.170 -0.874 0.000 0.288 1036 I C 1.408 177.580 176.117 0.091 0.000 1.192 1036 I CA 0.475 61.845 61.300 0.116 0.000 1.426 1036 I CB 0.540 38.560 38.000 0.034 0.000 1.367 1036 I HN 0.462 nan 8.210 nan 0.000 0.563 1037 K N 5.003 125.441 120.400 0.063 0.000 2.425 1037 K HA 0.175 3.970 4.320 -0.874 0.000 0.201 1037 K C -0.040 176.570 176.600 0.016 0.000 1.128 1037 K CA 0.293 56.609 56.287 0.048 0.000 1.000 1037 K CB 0.673 33.213 32.500 0.067 0.000 0.961 1037 K HN 0.570 nan 8.250 nan 0.000 0.555 1038 V N 0.552 120.458 119.914 -0.013 0.000 2.567 1038 V HA 0.455 4.051 4.120 -0.874 0.000 0.289 1038 V C 0.095 176.178 176.094 -0.018 0.000 1.049 1038 V CA -1.064 61.224 62.300 -0.020 0.000 0.969 1038 V CB 1.342 33.142 31.823 -0.039 0.000 0.995 1038 V HN -0.016 nan 8.190 nan 0.000 0.471 1039 R N 4.131 124.624 120.500 -0.011 0.000 2.288 1039 R HA 0.495 4.311 4.340 -0.874 0.000 0.330 1039 R C -0.667 175.625 176.300 -0.012 0.000 1.069 1039 R CA 0.034 56.129 56.100 -0.009 0.000 0.941 1039 R CB 0.269 30.564 30.300 -0.008 0.000 0.998 1039 R HN 0.743 nan 8.270 nan 0.000 0.452 1040 L N 1.824 123.045 121.223 -0.005 0.000 2.322 1040 L HA 0.482 4.298 4.340 -0.874 0.000 0.269 1040 L C 0.132 177.012 176.870 0.016 0.000 1.012 1040 L CA -0.759 54.084 54.840 0.004 0.000 0.815 1040 L CB 1.780 43.849 42.059 0.015 0.000 1.295 1040 L HN 0.383 nan 8.230 nan 0.000 0.438 1041 Q N 1.696 121.515 119.800 0.031 0.000 2.305 1041 Q HA 0.377 4.193 4.340 -0.874 0.000 0.271 1041 Q C -1.730 174.347 176.000 0.129 0.000 1.046 1041 Q CA -0.881 54.954 55.803 0.053 0.000 0.798 1041 Q CB 2.703 31.455 28.738 0.023 0.000 1.286 1041 Q HN 0.458 nan 8.270 nan 0.000 0.435 1042 L N 5.986 127.271 121.223 0.104 0.000 2.283 1042 L HA 0.407 4.222 4.340 -0.874 0.000 0.287 1042 L C -1.541 175.483 176.870 0.257 0.000 1.073 1042 L CA 0.051 54.947 54.840 0.094 0.000 0.822 1042 L CB -0.037 41.911 42.059 -0.184 0.000 1.186 1042 L HN 0.582 nan 8.230 nan 0.000 0.436 1043 Y N 2.897 123.308 120.300 0.185 0.000 2.605 1043 Y HA 0.764 4.789 4.550 -0.875 0.000 0.343 1043 Y C -0.596 175.470 175.900 0.277 0.000 1.036 1043 Y CA -1.575 56.667 58.100 0.237 0.000 1.065 1043 Y CB 0.969 39.492 38.460 0.104 0.000 1.288 1043 Y HN 0.583 nan 8.280 nan 0.000 0.481 1044 R N 2.334 122.710 120.500 -0.205 0.000 2.221 1044 R HA 0.348 4.163 4.340 -0.874 0.000 0.327 1044 R C -0.178 175.741 176.300 -0.635 0.000 1.033 1044 R CA 0.074 55.766 56.100 -0.681 0.000 0.887 1044 R CB 0.625 30.454 30.300 -0.785 0.000 1.057 1044 R HN 0.965 nan 8.270 nan 0.000 0.455 1045 T N 0.709 114.857 114.554 -0.677 0.000 2.771 1045 T HA 0.416 4.242 4.350 -0.874 0.000 0.290 1045 T C 1.074 175.637 174.700 -0.229 0.000 1.005 1045 T CA -0.139 61.708 62.100 -0.423 0.000 0.944 1045 T CB 1.330 70.002 68.868 -0.327 0.000 1.147 1045 T HN 0.527 nan 8.240 nan 0.000 0.534 1046 A N -0.349 122.404 122.820 -0.111 0.000 2.063 1046 A HA 0.289 4.084 4.320 -0.874 0.000 0.211 1046 A C 1.993 179.534 177.584 -0.073 0.000 1.177 1046 A CA -0.009 51.981 52.037 -0.079 0.000 0.759 1046 A CB 0.051 19.033 19.000 -0.030 0.000 0.857 1046 A HN 0.609 nan 8.150 nan 0.000 0.468 1047 K N -1.745 118.620 120.400 -0.058 0.000 2.554 1047 K HA 0.425 4.221 4.320 -0.874 0.000 0.211 1047 K C 0.630 177.220 176.600 -0.016 0.000 1.226 1047 K CA 0.284 56.554 56.287 -0.029 0.000 1.025 1047 K CB 0.444 32.947 32.500 0.004 0.000 1.021 1047 K HN 0.581 nan 8.250 nan 0.000 0.600 1048 M N -0.374 119.198 119.600 -0.047 0.000 2.347 1048 M HA 0.278 4.234 4.480 -0.874 0.000 0.324 1048 M C 1.116 177.375 176.300 -0.068 0.000 1.028 1048 M CA 0.449 55.738 55.300 -0.019 0.000 0.988 1048 M CB 1.508 34.118 32.600 0.017 0.000 1.528 1048 M HN 0.446 nan 8.290 nan 0.000 0.550 1049 G N 1.201 109.903 108.800 -0.164 0.000 2.552 1049 G HA2 -0.273 3.163 3.960 -0.874 0.000 0.267 1049 G HA3 -0.273 3.163 3.960 -0.874 0.000 0.267 1049 G C -0.891 173.779 174.900 -0.384 0.000 1.174 1049 G CA -0.384 44.556 45.100 -0.267 0.000 0.955 1049 G HN 0.460 nan 8.290 nan 0.000 0.546 1050 W N 1.793 123.054 121.300 -0.065 0.000 2.316 1050 W HA 0.577 4.711 4.660 -0.875 0.000 0.321 1050 W C 0.755 177.223 176.519 -0.086 0.000 1.203 1050 W CA 0.469 57.741 57.345 -0.122 0.000 1.214 1050 W CB 1.568 30.976 29.460 -0.087 0.000 1.169 1050 W HN 0.923 nan 8.180 nan 0.000 0.561 1051 G N 0.417 109.247 108.800 0.051 0.000 2.694 1051 G HA2 0.675 4.111 3.960 -0.874 0.000 0.290 1051 G HA3 0.675 4.111 3.960 -0.874 0.000 0.290 1051 G C -2.031 173.061 174.900 0.320 0.000 1.386 1051 G CA -0.873 44.285 45.100 0.097 0.000 0.872 1051 G HN 0.267 nan 8.290 nan 0.000 0.475 1052 V N 0.583 120.723 119.914 0.378 0.000 2.487 1052 V HA 0.699 4.294 4.120 -0.874 0.000 0.298 1052 V C 0.054 176.301 176.094 0.255 0.000 1.028 1052 V CA -0.810 61.681 62.300 0.318 0.000 0.860 1052 V CB 1.190 33.138 31.823 0.209 0.000 0.991 1052 V HN 1.026 nan 8.190 nan 0.000 0.427 1053 R N 3.540 124.112 120.500 0.120 0.000 2.888 1053 R HA 0.939 4.755 4.340 -0.874 0.000 0.266 1053 R C -0.586 175.676 176.300 -0.063 0.000 1.020 1053 R CA -0.756 55.300 56.100 -0.072 0.000 0.963 1053 R CB 2.108 32.151 30.300 -0.429 0.000 1.197 1053 R HN 0.661 nan 8.270 nan 0.000 0.481 1054 A N 1.923 124.701 122.820 -0.070 0.000 2.327 1054 A HA 0.397 4.193 4.320 -0.874 0.000 0.283 1054 A C 0.322 177.869 177.584 -0.061 0.000 1.127 1054 A CA -0.843 51.165 52.037 -0.049 0.000 0.810 1054 A CB 0.332 19.311 19.000 -0.035 0.000 1.066 1054 A HN 0.770 nan 8.150 nan 0.000 0.492 1055 L N 1.073 122.271 121.223 -0.042 0.000 2.818 1055 L HA 0.198 4.013 4.340 -0.874 0.000 0.243 1055 L C 0.397 177.252 176.870 -0.026 0.000 1.185 1055 L CA 0.104 54.922 54.840 -0.038 0.000 0.988 1055 L CB -0.587 41.456 42.059 -0.028 0.000 1.292 1055 L HN 0.977 nan 8.230 nan 0.000 0.519 1056 Q N -1.985 117.801 119.800 -0.024 0.000 2.687 1056 Q HA 0.345 4.161 4.340 -0.874 0.000 0.295 1056 Q C -0.656 175.338 176.000 -0.011 0.000 0.920 1056 Q CA -0.997 54.797 55.803 -0.014 0.000 0.766 1056 Q CB 0.894 29.627 28.738 -0.008 0.000 1.467 1056 Q HN 0.027 nan 8.270 nan 0.000 0.415 1057 T N -0.402 114.150 114.554 -0.004 0.000 2.884 1057 T HA 0.618 4.443 4.350 -0.874 0.000 0.298 1057 T C 0.021 174.726 174.700 0.008 0.000 0.998 1057 T CA -0.343 61.759 62.100 0.002 0.000 1.124 1057 T CB 0.091 68.963 68.868 0.006 0.000 0.931 1057 T HN 0.460 nan 8.240 nan 0.000 0.531 1058 I N 4.487 125.065 120.570 0.013 0.000 2.439 1058 I HA 0.345 3.990 4.170 -0.874 0.000 0.285 1058 I C -2.457 173.682 176.117 0.036 0.000 1.021 1058 I CA -2.805 58.508 61.300 0.022 0.000 1.091 1058 I CB 2.356 40.364 38.000 0.014 0.000 1.242 1058 I HN 0.444 nan 8.210 nan 0.000 0.439 1059 P HA 0.090 nan 4.420 nan 0.000 0.274 1059 P C -0.828 176.516 177.300 0.073 0.000 1.237 1059 P CA -0.558 62.575 63.100 0.055 0.000 0.793 1059 P CB 0.526 32.259 31.700 0.056 0.000 0.977 1060 Q N 0.977 120.821 119.800 0.073 0.000 2.283 1060 Q HA 0.197 4.013 4.340 -0.874 0.000 0.301 1060 Q C 1.054 177.117 176.000 0.105 0.000 1.063 1060 Q CA 1.429 57.283 55.803 0.085 0.000 0.952 1060 Q CB -0.660 28.121 28.738 0.073 0.000 1.166 1060 Q HN 0.836 nan 8.270 nan 0.000 0.381 1061 G N 2.666 111.543 108.800 0.129 0.000 2.179 1061 G HA2 -0.247 3.189 3.960 -0.874 0.000 0.260 1061 G HA3 -0.247 3.189 3.960 -0.874 0.000 0.260 1061 G C 0.025 175.123 174.900 0.330 0.000 0.977 1061 G CA 0.242 45.438 45.100 0.160 0.000 0.641 1061 G HN 0.655 nan 8.290 nan 0.000 0.533 1062 T N 1.405 116.110 114.554 0.252 0.000 2.851 1062 T HA 0.428 4.253 4.350 -0.874 0.000 0.298 1062 T C 0.125 174.940 174.700 0.191 0.000 0.977 1062 T CA -0.124 62.110 62.100 0.222 0.000 1.126 1062 T CB 1.164 70.097 68.868 0.110 0.000 0.916 1062 T HN 0.562 nan 8.240 nan 0.000 0.529 1063 F N 5.037 124.942 119.950 -0.075 0.000 2.543 1063 F HA 0.202 4.201 4.527 -0.880 0.000 0.375 1063 F C 0.649 176.296 175.800 -0.256 0.000 1.075 1063 F CA -0.790 56.884 58.000 -0.544 0.000 1.225 1063 F CB 0.085 38.732 39.000 -0.587 0.000 1.099 1063 F HN 0.397 nan 8.300 nan 0.000 0.561 1064 I N 4.789 124.795 120.570 -0.941 0.000 2.834 1064 I HA 0.068 3.713 4.170 -0.874 0.000 0.239 1064 I C 0.832 176.374 176.117 -0.958 0.000 1.073 1064 I CA 0.948 61.852 61.300 -0.659 0.000 1.459 1064 I CB -1.018 36.806 38.000 -0.294 0.000 1.288 1064 I HN 0.729 nan 8.210 nan 0.000 0.455 1065 C N -0.855 117.854 119.300 -0.985 0.000 3.295 1065 C HA 0.599 4.535 4.460 -0.874 0.000 0.341 1065 C C -0.458 174.449 174.990 -0.139 0.000 1.418 1065 C CA -0.910 57.784 59.018 -0.540 0.000 1.240 1065 C CB 2.053 29.711 27.740 -0.136 0.000 1.562 1065 C HN 0.474 nan 8.230 nan 0.000 0.457 1066 E N -0.301 119.960 120.200 0.101 0.000 2.191 1066 E HA 0.386 4.212 4.350 -0.874 0.000 0.274 1066 E C -1.749 174.889 176.600 0.063 0.000 0.948 1066 E CA -0.475 55.978 56.400 0.088 0.000 0.802 1066 E CB 1.286 31.043 29.700 0.094 0.000 1.137 1066 E HN 0.702 nan 8.360 nan 0.000 0.397 1067 Y N 4.376 124.561 120.300 -0.192 0.000 2.613 1067 Y HA 0.199 4.226 4.550 -0.873 0.000 0.354 1067 Y C -0.915 174.904 175.900 -0.136 0.000 1.063 1067 Y CA -0.139 57.892 58.100 -0.114 0.000 1.384 1067 Y CB 0.183 38.414 38.460 -0.382 0.000 1.199 1067 Y HN 0.169 nan 8.280 nan 0.000 0.517 1068 V N 5.766 125.477 119.914 -0.337 0.000 2.481 1068 V HA 0.826 4.421 4.120 -0.874 0.000 0.286 1068 V C 0.454 176.348 176.094 -0.333 0.000 1.042 1068 V CA 0.358 62.501 62.300 -0.260 0.000 0.928 1068 V CB 1.014 32.710 31.823 -0.212 0.000 0.986 1068 V HN 0.918 nan 8.190 nan 0.000 0.462 1069 G N 3.486 112.187 108.800 -0.166 0.000 2.578 1069 G HA2 0.382 3.817 3.960 -0.874 0.000 0.302 1069 G HA3 0.382 3.817 3.960 -0.874 0.000 0.302 1069 G C -1.279 173.616 174.900 -0.008 0.000 1.243 1069 G CA -0.459 44.591 45.100 -0.084 0.000 0.843 1069 G HN 0.582 nan 8.290 nan 0.000 0.486 1070 E N 0.186 120.427 120.200 0.068 0.000 2.200 1070 E HA 0.448 4.273 4.350 -0.874 0.000 0.283 1070 E C -0.540 176.117 176.600 0.095 0.000 1.015 1070 E CA -0.470 55.966 56.400 0.059 0.000 0.819 1070 E CB 0.901 30.698 29.700 0.161 0.000 1.081 1070 E HN 0.299 nan 8.360 nan 0.000 0.397 1071 L N 7.215 128.469 121.223 0.052 0.000 2.325 1071 L HA 0.326 4.141 4.340 -0.874 0.000 0.284 1071 L C 0.055 177.041 176.870 0.193 0.000 1.089 1071 L CA -0.225 54.695 54.840 0.134 0.000 0.836 1071 L CB -0.083 41.965 42.059 -0.017 0.000 1.184 1071 L HN 0.488 nan 8.230 nan 0.000 0.444 1072 I N 0.102 120.838 120.570 0.277 0.000 2.828 1072 I HA 0.638 4.284 4.170 -0.874 0.000 0.302 1072 I C 0.273 176.566 176.117 0.293 0.000 1.101 1072 I CA -0.689 60.760 61.300 0.248 0.000 1.031 1072 I CB 2.219 40.323 38.000 0.174 0.000 1.231 1072 I HN 0.483 nan 8.210 nan 0.000 0.427 1073 S N 1.563 117.379 115.700 0.193 0.000 2.634 1073 S HA 0.361 4.306 4.470 -0.874 0.000 0.261 1073 S C 0.980 175.537 174.600 -0.072 0.000 1.271 1073 S CA 0.218 58.402 58.200 -0.027 0.000 0.985 1073 S CB 0.865 64.026 63.200 -0.066 0.000 0.968 1073 S HN 0.871 nan 8.310 nan 0.000 0.568 1074 D N 0.714 120.997 120.400 -0.194 0.000 2.117 1074 D HA 0.028 4.144 4.640 -0.874 0.000 0.197 1074 D C 2.197 178.463 176.300 -0.057 0.000 0.987 1074 D CA 1.814 55.746 54.000 -0.112 0.000 0.829 1074 D CB -1.100 39.612 40.800 -0.147 0.000 0.961 1074 D HN 0.874 nan 8.370 nan 0.000 0.460 1075 A N 0.151 122.935 122.820 -0.061 0.000 1.972 1075 A HA 0.029 3.824 4.320 -0.874 0.000 0.219 1075 A C 2.149 179.733 177.584 -0.000 0.000 1.169 1075 A CA 2.329 54.349 52.037 -0.027 0.000 0.635 1075 A CB -0.306 18.677 19.000 -0.027 0.000 0.810 1075 A HN 0.424 nan 8.150 nan 0.000 0.446 1076 E N 0.180 120.388 120.200 0.013 0.000 2.112 1076 E HA 0.067 3.892 4.350 -0.874 0.000 0.190 1076 E C 1.981 178.612 176.600 0.053 0.000 0.979 1076 E CA 1.345 57.771 56.400 0.042 0.000 0.814 1076 E CB -0.462 29.277 29.700 0.065 0.000 0.762 1076 E HN 0.422 nan 8.360 nan 0.000 0.460 1077 A N 0.687 123.536 122.820 0.048 0.000 1.930 1077 A HA -0.146 3.650 4.320 -0.874 0.000 0.217 1077 A C 1.848 179.452 177.584 0.034 0.000 1.175 1077 A CA 1.718 53.787 52.037 0.054 0.000 0.627 1077 A CB -0.548 18.482 19.000 0.049 0.000 0.815 1077 A HN 0.208 nan 8.150 nan 0.000 0.443 1078 D N -0.771 119.639 120.400 0.016 0.000 2.312 1078 D HA 0.038 4.153 4.640 -0.874 0.000 0.211 1078 D C 1.660 177.969 176.300 0.015 0.000 0.964 1078 D CA 1.261 55.265 54.000 0.008 0.000 0.877 1078 D CB 0.217 41.015 40.800 -0.003 0.000 0.924 1078 D HN 0.368 nan 8.370 nan 0.000 0.515 1079 V N 0.199 120.128 119.914 0.025 0.000 3.647 1079 V HA 0.077 3.672 4.120 -0.874 0.000 0.279 1079 V C 1.082 177.201 176.094 0.043 0.000 1.314 1079 V CA 0.238 62.555 62.300 0.029 0.000 1.125 1079 V CB -0.084 31.756 31.823 0.028 0.000 0.907 1079 V HN -0.144 nan 8.190 nan 0.000 0.434 1080 R N 0.857 121.390 120.500 0.054 0.000 2.390 1080 R HA 0.513 4.329 4.340 -0.874 0.000 0.291 1080 R C 1.254 177.586 176.300 0.054 0.000 1.070 1080 R CA 0.606 56.753 56.100 0.078 0.000 1.014 1080 R CB 1.039 31.400 30.300 0.101 0.000 1.007 1080 R HN 0.580 nan 8.270 nan 0.000 0.466 1081 E N 2.234 122.474 120.200 0.067 0.000 2.016 1081 E HA -0.135 3.690 4.350 -0.874 0.000 0.190 1081 E C 0.333 176.939 176.600 0.011 0.000 0.985 1081 E CA 1.184 57.606 56.400 0.037 0.000 0.802 1081 E CB -0.092 29.640 29.700 0.054 0.000 0.762 1081 E HN 0.580 nan 8.360 nan 0.000 0.448 1082 D N 0.944 121.363 120.400 0.032 0.000 2.316 1082 D HA 0.123 4.239 4.640 -0.874 0.000 0.245 1082 D C -0.821 175.494 176.300 0.025 0.000 1.171 1082 D CA -0.019 53.989 54.000 0.013 0.000 0.856 1082 D CB 1.107 41.917 40.800 0.016 0.000 1.090 1082 D HN 0.391 nan 8.370 nan 0.000 0.476 1083 D N 1.093 121.481 120.400 -0.020 0.000 2.593 1083 D HA 0.031 4.147 4.640 -0.874 0.000 0.241 1083 D C 0.207 176.483 176.300 -0.040 0.000 1.257 1083 D CA -0.288 53.700 54.000 -0.020 0.000 0.828 1083 D CB 0.045 40.808 40.800 -0.061 0.000 1.049 1083 D HN 0.038 nan 8.370 nan 0.000 0.490 1084 S N -0.596 115.076 115.700 -0.047 0.000 2.593 1084 S HA 0.072 4.018 4.470 -0.874 0.000 0.217 1084 S C 0.063 174.411 174.600 -0.420 0.000 0.966 1084 S CA -0.096 58.010 58.200 -0.157 0.000 0.914 1084 S CB -0.225 62.814 63.200 -0.269 0.000 0.776 1084 S HN 0.358 nan 8.310 nan 0.000 0.523 1085 Y N 0.626 120.940 120.300 0.023 0.000 2.719 1085 Y HA 0.450 4.475 4.550 -0.874 0.000 0.251 1085 Y C -0.060 175.937 175.900 0.162 0.000 1.159 1085 Y CA -0.589 57.557 58.100 0.077 0.000 1.166 1085 Y CB 0.188 38.642 38.460 -0.010 0.000 1.219 1085 Y HN 0.057 nan 8.280 nan 0.000 0.551 1086 L N 0.800 122.120 121.223 0.162 0.000 2.292 1086 L HA 0.330 4.146 4.340 -0.874 0.000 0.284 1086 L C -0.976 175.928 176.870 0.057 0.000 1.065 1086 L CA -0.342 54.585 54.840 0.146 0.000 0.806 1086 L CB 1.052 43.155 42.059 0.073 0.000 1.175 1086 L HN 0.112 nan 8.230 nan 0.000 0.431 1087 F N 2.220 122.162 119.950 -0.012 0.000 2.477 1087 F HA 0.320 4.318 4.527 -0.882 0.000 0.335 1087 F C -0.029 175.756 175.800 -0.025 0.000 1.130 1087 F CA -0.818 57.100 58.000 -0.137 0.000 0.948 1087 F CB 1.243 40.032 39.000 -0.351 0.000 1.154 1087 F HN 0.424 nan 8.300 nan 0.000 0.439 1088 D N 6.535 126.904 120.400 -0.052 0.000 2.350 1088 D HA 0.257 4.372 4.640 -0.874 0.000 0.249 1088 D C -0.131 176.258 176.300 0.148 0.000 1.119 1088 D CA 0.249 54.272 54.000 0.037 0.000 0.886 1088 D CB 1.753 42.521 40.800 -0.055 0.000 1.195 1088 D HN 0.506 nan 8.370 nan 0.000 0.437 1089 L N 2.844 124.155 121.223 0.146 0.000 2.825 1089 L HA 0.156 3.972 4.340 -0.874 0.000 0.236 1089 L C 0.274 177.203 176.870 0.100 0.000 1.301 1089 L CA -0.839 54.083 54.840 0.136 0.000 0.977 1089 L CB 0.157 42.298 42.059 0.137 0.000 1.300 1089 L HN 0.260 nan 8.230 nan 0.000 0.486 1090 D N -0.265 120.180 120.400 0.076 0.000 2.345 1090 D HA 0.179 4.295 4.640 -0.874 0.000 0.247 1090 D C -0.528 175.813 176.300 0.069 0.000 1.108 1090 D CA -0.205 53.830 54.000 0.059 0.000 0.894 1090 D CB 1.488 42.310 40.800 0.036 0.000 1.203 1090 D HN 0.289 nan 8.370 nan 0.000 0.430 1096 V N 2.646 122.476 119.914 -0.140 0.000 2.439 1096 V HA 0.777 4.373 4.120 -0.874 0.000 0.282 1096 V C -0.419 175.515 176.094 -0.266 0.000 1.039 1096 V CA -0.508 61.740 62.300 -0.087 0.000 0.913 1096 V CB 0.528 32.320 31.823 -0.052 0.000 0.983 1096 V HN 0.752 nan 8.190 nan 0.000 0.460 1097 Y N 1.847 122.115 120.300 -0.054 0.000 2.630 1097 Y HA 0.713 4.737 4.550 -0.875 0.000 0.337 1097 Y C 0.204 176.135 175.900 0.051 0.000 1.051 1097 Y CA -0.583 57.502 58.100 -0.024 0.000 1.121 1097 Y CB 2.066 40.427 38.460 -0.165 0.000 1.299 1097 Y HN 0.573 nan 8.280 nan 0.000 0.498 1098 C N 1.615 121.079 119.300 0.274 0.000 2.898 1098 C HA 0.619 4.555 4.460 -0.874 0.000 0.304 1098 C C -0.609 174.548 174.990 0.279 0.000 1.237 1098 C CA -1.044 58.115 59.018 0.235 0.000 1.529 1098 C CB 1.332 29.170 27.740 0.164 0.000 2.021 1098 C HN 0.578 nan 8.230 nan 0.000 0.474 1099 I N 2.352 123.099 120.570 0.295 0.000 2.328 1099 I HA 0.246 3.891 4.170 -0.874 0.000 0.287 1099 I C -0.732 175.588 176.117 0.338 0.000 1.012 1099 I CA 0.272 61.756 61.300 0.307 0.000 1.195 1099 I CB 0.881 39.085 38.000 0.339 0.000 1.350 1099 I HN 0.560 nan 8.210 nan 0.000 0.464 1100 D N 5.702 126.251 120.400 0.249 0.000 2.373 1100 D HA 0.424 4.540 4.640 -0.874 0.000 0.227 1100 D C 0.351 176.738 176.300 0.145 0.000 1.091 1100 D CA -0.298 53.836 54.000 0.224 0.000 0.840 1100 D CB 1.823 42.742 40.800 0.197 0.000 1.060 1100 D HN 0.595 nan 8.370 nan 0.000 0.502 1101 A N 4.199 127.093 122.820 0.123 0.000 2.462 1101 A HA 0.107 3.903 4.320 -0.874 0.000 0.261 1101 A C 1.785 179.124 177.584 -0.409 0.000 1.323 1101 A CA -0.214 51.748 52.037 -0.124 0.000 0.913 1101 A CB -0.044 18.799 19.000 -0.261 0.000 1.028 1101 A HN 0.400 nan 8.150 nan 0.000 0.511 1102 R N -0.330 119.920 120.500 -0.416 0.000 2.055 1102 R HA -0.038 3.778 4.340 -0.874 0.000 0.228 1102 R C 1.070 176.931 176.300 -0.731 0.000 1.143 1102 R CA 2.153 57.745 56.100 -0.846 0.000 0.945 1102 R CB -0.719 29.146 30.300 -0.725 0.000 0.841 1102 R HN 0.505 nan 8.270 nan 0.000 0.429 1103 Y N -2.038 118.148 120.300 -0.190 0.000 2.389 1103 Y HA 0.232 4.258 4.550 -0.874 0.000 0.292 1103 Y C -0.006 175.620 175.900 -0.457 0.000 1.117 1103 Y CA 0.212 58.135 58.100 -0.295 0.000 1.195 1103 Y CB 0.168 38.457 38.460 -0.284 0.000 1.076 1103 Y HN -0.082 nan 8.280 nan 0.000 0.548 1104 Y N -0.195 120.132 120.300 0.045 0.000 2.361 1104 Y HA 0.666 4.691 4.550 -0.874 0.000 0.337 1104 Y C 0.445 176.270 175.900 -0.125 0.000 0.965 1104 Y CA -1.144 56.943 58.100 -0.022 0.000 1.091 1104 Y CB 1.970 40.414 38.460 -0.027 0.000 1.182 1104 Y HN -0.020 nan 8.280 nan 0.000 0.450 1105 G N 2.084 110.860 108.800 -0.040 0.000 2.550 1105 G HA2 0.367 3.803 3.960 -0.874 0.000 0.293 1105 G HA3 0.367 3.803 3.960 -0.874 0.000 0.293 1105 G C -1.627 172.998 174.900 -0.459 0.000 1.402 1105 G CA -1.010 43.925 45.100 -0.274 0.000 0.784 1105 G HN 0.560 nan 8.290 nan 0.000 0.482 1106 N N -1.507 116.852 118.700 -0.567 0.000 3.061 1106 N HA 0.372 4.587 4.740 -0.874 0.000 0.346 1106 N C 1.225 176.587 175.510 -0.248 0.000 1.392 1106 N CA -0.572 52.021 53.050 -0.762 0.000 0.762 1106 N CB 0.672 38.848 38.487 -0.518 0.000 1.367 1106 N HN 0.523 nan 8.380 nan 0.000 0.607 1107 I N 0.629 121.280 120.570 0.136 0.000 2.335 1107 I HA -0.136 3.509 4.170 -0.874 0.000 0.251 1107 I C 2.347 178.558 176.117 0.158 0.000 1.129 1107 I CA 2.038 63.524 61.300 0.310 0.000 1.402 1107 I CB -1.254 36.925 38.000 0.298 0.000 1.069 1107 I HN 0.724 nan 8.210 nan 0.000 0.424 1108 S N 1.028 116.744 115.700 0.028 0.000 2.500 1108 S HA -0.226 3.720 4.470 -0.874 0.000 0.239 1108 S C 2.137 176.782 174.600 0.074 0.000 0.989 1108 S CA 1.346 59.589 58.200 0.072 0.000 0.951 1108 S CB -0.897 62.428 63.200 0.208 0.000 0.759 1108 S HN 0.687 nan 8.310 nan 0.000 0.523 1109 R N -0.960 119.419 120.500 -0.203 0.000 2.276 1109 R HA 0.162 3.978 4.340 -0.874 0.000 0.203 1109 R C 0.289 176.435 176.300 -0.256 0.000 1.017 1109 R CA 0.794 56.734 56.100 -0.266 0.000 1.010 1109 R CB -0.406 29.489 30.300 -0.675 0.000 0.900 1109 R HN 0.405 nan 8.270 nan 0.000 0.469 1110 F N 0.774 120.795 119.950 0.118 0.000 2.653 1110 F HA 0.325 4.327 4.527 -0.874 0.000 0.304 1110 F C 0.278 176.173 175.800 0.158 0.000 1.092 1110 F CA -0.722 57.359 58.000 0.136 0.000 1.279 1110 F CB 0.575 39.625 39.000 0.083 0.000 1.044 1110 F HN -0.216 nan 8.300 nan 0.000 0.564 1111 I N 1.437 122.183 120.570 0.293 0.000 2.436 1111 I HA 0.124 3.770 4.170 -0.874 0.000 0.289 1111 I C 0.502 176.750 176.117 0.218 0.000 1.083 1111 I CA -1.003 60.438 61.300 0.235 0.000 1.372 1111 I CB -0.616 37.487 38.000 0.172 0.000 1.408 1111 I HN 0.117 nan 8.210 nan 0.000 0.516 1112 N N 2.264 121.024 118.700 0.099 0.000 2.379 1112 N HA 0.198 4.413 4.740 -0.874 0.000 0.260 1112 N C -0.195 175.067 175.510 -0.413 0.000 1.254 1112 N CA -0.438 52.579 53.050 -0.056 0.000 0.958 1112 N CB 0.361 38.843 38.487 -0.009 0.000 1.208 1112 N HN 0.821 nan 8.380 nan 0.000 0.532 1113 H N -0.251 118.293 119.070 -0.876 0.000 2.548 1113 H HA 0.471 4.502 4.556 -0.875 0.000 0.331 1113 H C -0.886 174.234 175.328 -0.347 0.000 1.093 1113 H CA -0.175 55.263 56.048 -1.017 0.000 1.367 1113 H CB 0.378 29.415 29.762 -1.209 0.000 1.455 1113 H HN 0.261 nan 8.280 nan 0.000 0.519 1114 L N 5.467 126.118 121.223 -0.953 0.000 2.409 1114 L HA 0.201 4.016 4.340 -0.874 0.000 0.272 1114 L C 0.425 176.888 176.870 -0.678 0.000 0.980 1114 L CA -0.932 53.560 54.840 -0.580 0.000 0.826 1114 L CB 1.876 43.786 42.059 -0.249 0.000 1.268 1114 L HN 0.818 nan 8.230 nan 0.000 0.407 1115 C N 0.364 119.451 119.300 -0.355 0.000 2.432 1115 C HA -0.088 3.847 4.460 -0.874 0.000 0.282 1115 C C 1.021 175.975 174.990 -0.060 0.000 1.388 1115 C CA 0.619 59.584 59.018 -0.088 0.000 1.777 1115 C CB -0.796 26.958 27.740 0.024 0.000 1.882 1115 C HN 0.783 nan 8.230 nan 0.000 0.520 1116 D N 0.583 120.936 120.400 -0.078 0.000 2.460 1116 D HA 0.266 4.382 4.640 -0.874 0.000 0.268 1116 D C -2.315 173.963 176.300 -0.037 0.000 1.153 1116 D CA -1.459 52.520 54.000 -0.034 0.000 0.929 1116 D CB 0.698 41.485 40.800 -0.021 0.000 1.015 1116 D HN 0.226 nan 8.370 nan 0.000 0.502 1117 P HA 0.197 nan 4.420 nan 0.000 0.277 1117 P C -0.153 177.180 177.300 0.055 0.000 1.240 1117 P CA -0.367 62.742 63.100 0.015 0.000 0.798 1117 P CB 1.094 32.839 31.700 0.074 0.000 0.979 1118 N N 0.927 119.667 118.700 0.066 0.000 2.197 1118 N HA 0.105 4.320 4.740 -0.874 0.000 0.201 1118 N C 0.455 176.029 175.510 0.107 0.000 1.148 1118 N CA -0.075 53.018 53.050 0.073 0.000 0.883 1118 N CB -0.204 38.311 38.487 0.048 0.000 1.012 1118 N HN 0.478 nan 8.380 nan 0.000 0.507 1119 I N -1.987 118.672 120.570 0.148 0.000 2.785 1119 I HA 0.682 4.328 4.170 -0.874 0.000 0.302 1119 I C -1.003 175.286 176.117 0.286 0.000 1.069 1119 I CA -1.705 59.714 61.300 0.199 0.000 1.045 1119 I CB 2.288 40.376 38.000 0.148 0.000 1.236 1119 I HN -0.097 nan 8.210 nan 0.000 0.429 1120 I N 1.488 122.250 120.570 0.322 0.000 2.608 1120 I HA 0.741 4.387 4.170 -0.874 0.000 0.295 1120 I C -2.804 173.506 176.117 0.323 0.000 1.049 1120 I CA -2.242 59.248 61.300 0.318 0.000 1.063 1120 I CB 1.999 40.146 38.000 0.246 0.000 1.248 1120 I HN 0.322 nan 8.210 nan 0.000 0.424 1121 P HA 0.378 nan 4.420 nan 0.000 0.290 1121 P C -0.920 176.396 177.300 0.027 0.000 1.276 1121 P CA -0.449 62.616 63.100 -0.058 0.000 0.808 1121 P CB 1.931 33.606 31.700 -0.041 0.000 0.966 1122 V N 4.683 124.588 119.914 -0.015 0.000 2.638 1122 V HA 0.372 3.967 4.120 -0.874 0.000 0.306 1122 V C 0.462 176.526 176.094 -0.049 0.000 1.052 1122 V CA -0.861 61.472 62.300 0.056 0.000 0.885 1122 V CB 2.069 33.982 31.823 0.151 0.000 0.999 1122 V HN 0.425 nan 8.190 nan 0.000 0.424 1123 R N 2.706 123.167 120.500 -0.064 0.000 2.296 1123 R HA 0.586 4.402 4.340 -0.874 0.000 0.323 1123 R C -0.916 175.246 176.300 -0.230 0.000 1.067 1123 R CA -0.061 55.934 56.100 -0.174 0.000 0.946 1123 R CB 0.963 31.194 30.300 -0.116 0.000 0.991 1123 R HN 0.537 nan 8.270 nan 0.000 0.448 1124 V N 4.344 124.035 119.914 -0.371 0.000 2.735 1124 V HA 0.488 4.084 4.120 -0.874 0.000 0.310 1124 V C -0.728 174.985 176.094 -0.635 0.000 1.061 1124 V CA -0.893 61.208 62.300 -0.332 0.000 0.913 1124 V CB 1.762 33.516 31.823 -0.115 0.000 1.005 1124 V HN 0.489 nan 8.190 nan 0.000 0.428 1125 F N 3.219 122.982 119.950 -0.310 0.000 2.482 1125 F HA 0.722 4.719 4.527 -0.884 0.000 0.331 1125 F C 0.542 176.240 175.800 -0.169 0.000 1.115 1125 F CA -0.355 57.453 58.000 -0.319 0.000 0.955 1125 F CB 2.016 40.759 39.000 -0.428 0.000 1.136 1125 F HN 0.430 nan 8.300 nan 0.000 0.452 1126 M N 1.315 120.898 119.600 -0.029 0.000 3.130 1126 M HA 0.258 4.213 4.480 -0.874 0.000 0.164 1126 M C 1.234 177.557 176.300 0.038 0.000 1.938 1126 M CA 0.022 55.330 55.300 0.013 0.000 1.581 1126 M CB -0.044 32.534 32.600 -0.036 0.000 1.028 1126 M HN 0.426 nan 8.290 nan 0.000 0.599 1127 L N 0.511 121.743 121.223 0.016 0.000 2.456 1127 L HA -0.041 3.775 4.340 -0.874 0.000 0.224 1127 L C 0.194 177.156 176.870 0.154 0.000 1.148 1127 L CA 0.515 55.399 54.840 0.073 0.000 0.825 1127 L CB -1.112 40.990 42.059 0.072 0.000 0.937 1127 L HN 0.532 nan 8.230 nan 0.000 0.450 1128 H N -3.672 115.481 119.070 0.139 0.000 3.008 1128 H HA 0.398 4.431 4.556 -0.871 0.000 0.354 1128 H C -0.608 174.881 175.328 0.268 0.000 1.252 1128 H CA -0.956 55.189 56.048 0.163 0.000 1.117 1128 H CB 1.002 30.838 29.762 0.124 0.000 1.857 1128 H HN -0.133 nan 8.280 nan 0.000 0.547 1129 Q N 0.182 120.197 119.800 0.359 0.000 2.115 1129 Q HA 0.117 3.932 4.340 -0.874 0.000 0.249 1129 Q C -0.718 175.379 176.000 0.161 0.000 0.830 1129 Q CA -0.351 55.556 55.803 0.173 0.000 1.104 1129 Q CB 0.802 29.616 28.738 0.127 0.000 1.207 1129 Q HN 0.562 nan 8.270 nan 0.000 0.464 1130 D N 1.257 121.984 120.400 0.546 0.000 2.357 1130 D HA -0.007 4.108 4.640 -0.874 0.000 0.265 1130 D C 0.900 177.456 176.300 0.427 0.000 1.334 1130 D CA 0.199 54.432 54.000 0.388 0.000 0.984 1130 D CB 0.645 41.636 40.800 0.319 0.000 1.077 1130 D HN 0.350 nan 8.370 nan 0.000 0.514 1131 L N 3.470 124.788 121.223 0.158 0.000 2.351 1131 L HA -0.182 3.633 4.340 -0.874 0.000 0.220 1131 L C 2.448 179.452 176.870 0.222 0.000 1.127 1131 L CA 0.876 55.812 54.840 0.161 0.000 0.786 1131 L CB -0.178 41.905 42.059 0.040 0.000 0.914 1131 L HN 0.295 nan 8.230 nan 0.000 0.443 1132 R N -0.548 119.972 120.500 0.034 0.000 2.115 1132 R HA -0.047 3.768 4.340 -0.874 0.000 0.226 1132 R C 0.081 176.038 176.300 -0.573 0.000 1.100 1132 R CA 0.869 56.748 56.100 -0.368 0.000 0.980 1132 R CB 0.005 29.775 30.300 -0.885 0.000 0.875 1132 R HN 0.165 nan 8.270 nan 0.000 0.445 1133 F N 1.817 121.841 119.950 0.123 0.000 2.389 1133 F HA 0.322 4.325 4.527 -0.874 0.000 0.327 1133 F C -2.123 173.692 175.800 0.025 0.000 1.204 1133 F CA -3.008 55.043 58.000 0.084 0.000 1.209 1133 F CB 0.915 39.941 39.000 0.043 0.000 1.460 1133 F HN -0.183 nan 8.300 nan 0.000 0.537 1134 P HA 0.216 nan 4.420 nan 0.000 0.275 1134 P C -0.389 176.685 177.300 -0.376 0.000 1.228 1134 P CA -0.401 62.270 63.100 -0.715 0.000 0.786 1134 P CB 1.019 32.361 31.700 -0.596 0.000 0.927 1135 R N 2.221 122.451 120.500 -0.451 0.000 2.297 1135 R HA 0.396 4.211 4.340 -0.874 0.000 0.308 1135 R C 0.093 176.212 176.300 -0.301 0.000 1.029 1135 R CA -0.819 55.119 56.100 -0.271 0.000 0.929 1135 R CB 0.522 30.691 30.300 -0.219 0.000 1.046 1135 R HN 0.420 nan 8.270 nan 0.000 0.461 1136 I N 2.893 123.263 120.570 -0.333 0.000 2.337 1136 I HA 0.207 3.852 4.170 -0.874 0.000 0.291 1136 I C 0.422 176.256 176.117 -0.473 0.000 1.046 1136 I CA -0.214 60.778 61.300 -0.513 0.000 1.324 1136 I CB 0.605 38.035 38.000 -0.951 0.000 1.409 1136 I HN 0.624 nan 8.210 nan 0.000 0.494 1137 A N 7.403 130.027 122.820 -0.327 0.000 2.318 1137 A HA 0.748 4.544 4.320 -0.874 0.000 0.324 1137 A C -0.906 176.555 177.584 -0.205 0.000 1.170 1137 A CA -0.445 51.526 52.037 -0.110 0.000 0.810 1137 A CB 0.489 19.583 19.000 0.157 0.000 1.198 1137 A HN 0.415 nan 8.150 nan 0.000 0.484 1138 F N 1.677 121.577 119.950 -0.084 0.000 2.411 1138 F HA 0.604 4.608 4.527 -0.873 0.000 0.350 1138 F C -0.321 175.331 175.800 -0.246 0.000 1.114 1138 F CA -0.122 57.807 58.000 -0.118 0.000 1.135 1138 F CB 0.944 39.838 39.000 -0.176 0.000 1.120 1138 F HN 0.436 nan 8.300 nan 0.000 0.495 1139 F N 0.509 120.567 119.950 0.180 0.000 2.546 1139 F HA 0.412 4.436 4.527 -0.837 0.000 0.320 1139 F C 0.087 175.941 175.800 0.091 0.000 1.076 1139 F CA -1.201 56.866 58.000 0.112 0.000 0.928 1139 F CB 1.911 40.941 39.000 0.051 0.000 1.189 1139 F HN 0.361 nan 8.300 nan 0.000 0.465 1140 S N -0.028 115.814 115.700 0.238 0.000 2.516 1140 S HA 0.091 4.037 4.470 -0.874 0.000 0.282 1140 S C 0.874 175.568 174.600 0.156 0.000 1.286 1140 S CA -0.113 58.181 58.200 0.157 0.000 1.066 1140 S CB 1.004 64.268 63.200 0.108 0.000 0.884 1140 S HN 0.773 nan 8.310 nan 0.000 0.491 1141 S N 2.558 118.340 115.700 0.138 0.000 2.527 1141 S HA 0.117 4.062 4.470 -0.874 0.000 0.222 1141 S C 0.563 175.218 174.600 0.091 0.000 0.985 1141 S CA -0.336 57.935 58.200 0.120 0.000 0.921 1141 S CB -0.476 62.799 63.200 0.126 0.000 0.772 1141 S HN 0.993 nan 8.310 nan 0.000 0.529 1142 R N -0.935 119.613 120.500 0.081 0.000 2.741 1142 R HA 0.497 4.313 4.340 -0.874 0.000 0.274 1142 R C -2.327 174.007 176.300 0.057 0.000 1.029 1142 R CA -0.993 55.145 56.100 0.064 0.000 0.880 1142 R CB -0.303 30.029 30.300 0.053 0.000 1.264 1142 R HN -0.146 nan 8.270 nan 0.000 0.465 1143 D N 0.997 121.425 120.400 0.047 0.000 2.363 1143 D HA 0.243 4.358 4.640 -0.874 0.000 0.263 1143 D C -0.426 175.892 176.300 0.030 0.000 1.258 1143 D CA 0.299 54.322 54.000 0.039 0.000 0.907 1143 D CB 0.439 41.259 40.800 0.034 0.000 1.107 1143 D HN 0.285 nan 8.370 nan 0.000 0.495 1144 I N 3.091 123.678 120.570 0.028 0.000 2.331 1144 I HA 0.238 3.884 4.170 -0.874 0.000 0.292 1144 I C 1.096 177.217 176.117 0.007 0.000 0.998 1144 I CA -0.658 60.652 61.300 0.017 0.000 1.267 1144 I CB 0.970 38.980 38.000 0.018 0.000 1.386 1144 I HN 0.062 nan 8.210 nan 0.000 0.476 1145 R N 3.117 123.618 120.500 0.001 0.000 2.583 1145 R HA 0.372 4.187 4.340 -0.874 0.000 0.268 1145 R C -0.265 176.024 176.300 -0.019 0.000 1.101 1145 R CA -0.604 55.492 56.100 -0.006 0.000 1.180 1145 R CB 0.516 30.811 30.300 -0.007 0.000 1.128 1145 R HN 0.499 nan 8.270 nan 0.000 0.568 1146 T N 0.704 115.245 114.554 -0.022 0.000 2.870 1146 T HA 0.249 4.074 4.350 -0.874 0.000 0.300 1146 T C 1.231 175.898 174.700 -0.054 0.000 0.989 1146 T CA 0.607 62.686 62.100 -0.035 0.000 1.139 1146 T CB 1.016 69.867 68.868 -0.028 0.000 0.920 1146 T HN 0.863 nan 8.240 nan 0.000 0.537 1147 G N 2.556 111.306 108.800 -0.083 0.000 2.253 1147 G HA2 -0.258 3.178 3.960 -0.874 0.000 0.251 1147 G HA3 -0.258 3.178 3.960 -0.874 0.000 0.251 1147 G C 0.056 174.866 174.900 -0.150 0.000 0.998 1147 G CA 0.133 45.153 45.100 -0.134 0.000 0.621 1147 G HN 0.789 nan 8.290 nan 0.000 0.524 1148 E N 1.355 121.503 120.200 -0.086 0.000 2.415 1148 E HA 0.290 4.116 4.350 -0.874 0.000 0.263 1148 E C 0.424 176.992 176.600 -0.053 0.000 0.995 1148 E CA -0.157 56.210 56.400 -0.055 0.000 0.915 1148 E CB 0.256 29.941 29.700 -0.025 0.000 0.951 1148 E HN 0.473 nan 8.360 nan 0.000 0.449 1149 E N 4.164 124.355 120.200 -0.015 0.000 2.344 1149 E HA 0.071 3.897 4.350 -0.874 0.000 0.270 1149 E C -0.707 175.923 176.600 0.050 0.000 1.021 1149 E CA -0.380 56.053 56.400 0.054 0.000 0.887 1149 E CB 0.559 30.357 29.700 0.164 0.000 0.997 1149 E HN 0.403 nan 8.360 nan 0.000 0.429 1150 L N 3.448 124.708 121.223 0.062 0.000 2.371 1150 L HA 0.594 4.409 4.340 -0.874 0.000 0.272 1150 L C 0.663 177.564 176.870 0.052 0.000 1.124 1150 L CA -0.114 54.753 54.840 0.045 0.000 0.816 1150 L CB 1.373 43.447 42.059 0.026 0.000 1.129 1150 L HN 0.656 nan 8.230 nan 0.000 0.448 1151 G N 1.796 110.624 108.800 0.047 0.000 2.616 1151 G HA2 0.571 4.007 3.960 -0.874 0.000 0.294 1151 G HA3 0.571 4.007 3.960 -0.874 0.000 0.294 1151 G C -1.695 173.271 174.900 0.111 0.000 1.489 1151 G CA -0.603 44.511 45.100 0.024 0.000 0.836 1151 G HN 0.491 nan 8.290 nan 0.000 0.527 1152 F N -0.441 119.486 119.950 -0.039 0.000 2.603 1152 F HA 0.760 4.763 4.527 -0.872 0.000 0.317 1152 F C -0.663 175.177 175.800 0.067 0.000 1.066 1152 F CA -1.478 56.562 58.000 0.065 0.000 0.941 1152 F CB 1.994 41.123 39.000 0.215 0.000 1.291 1152 F HN 0.359 nan 8.300 nan 0.000 0.472 1153 D N 1.682 122.227 120.400 0.242 0.000 2.346 1153 D HA 0.022 4.138 4.640 -0.874 0.000 0.260 1153 D C 0.457 176.978 176.300 0.369 0.000 1.252 1153 D CA 0.288 54.444 54.000 0.259 0.000 0.895 1153 D CB 0.332 41.296 40.800 0.274 0.000 1.097 1153 D HN 0.564 nan 8.370 nan 0.000 0.489 1154 Y N 2.701 123.029 120.300 0.046 0.000 2.421 1154 Y HA 0.084 4.108 4.550 -0.877 0.000 0.292 1154 Y C 1.749 177.560 175.900 -0.149 0.000 1.136 1154 Y CA 0.799 58.705 58.100 -0.324 0.000 1.255 1154 Y CB -0.496 37.400 38.460 -0.939 0.000 0.991 1154 Y HN 0.656 nan 8.280 nan 0.000 0.552 1155 G N 0.067 108.975 108.800 0.180 0.000 2.675 1155 G HA2 -0.198 3.238 3.960 -0.874 0.000 0.686 1155 G HA3 -0.198 3.238 3.960 -0.874 0.000 0.686 1155 G C -0.048 174.949 174.900 0.162 0.000 1.215 1155 G CA -0.298 44.895 45.100 0.154 0.000 0.777 1155 G HN 0.121 nan 8.290 nan 0.000 0.638 1156 D N 0.790 121.308 120.400 0.196 0.000 2.182 1156 D HA -0.028 4.087 4.640 -0.874 0.000 0.201 1156 D C 2.895 179.277 176.300 0.138 0.000 0.986 1156 D CA 2.645 56.779 54.000 0.223 0.000 0.847 1156 D CB -0.167 40.761 40.800 0.214 0.000 0.942 1156 D HN 0.948 nan 8.370 nan 0.000 0.467 1157 R N 0.486 121.033 120.500 0.078 0.000 2.117 1157 R HA -0.169 3.647 4.340 -0.874 0.000 0.243 1157 R C 2.138 178.432 176.300 -0.010 0.000 1.143 1157 R CA 1.716 57.832 56.100 0.027 0.000 0.968 1157 R CB -1.939 28.363 30.300 0.004 0.000 0.863 1157 R HN 0.406 nan 8.270 nan 0.000 0.444 1158 F N -0.808 119.022 119.950 -0.200 0.000 2.084 1158 F HA -0.058 3.946 4.527 -0.872 0.000 0.296 1158 F C 2.128 177.685 175.800 -0.405 0.000 1.111 1158 F CA 1.635 59.419 58.000 -0.359 0.000 1.224 1158 F CB -0.224 38.466 39.000 -0.518 0.000 0.991 1158 F HN 0.333 nan 8.300 nan 0.000 0.471 1159 W N 0.914 122.181 121.300 -0.056 0.000 2.425 1159 W HA -0.128 4.005 4.660 -0.877 0.000 0.277 1159 W C 2.106 178.519 176.519 -0.177 0.000 1.231 1159 W CA 0.659 57.863 57.345 -0.234 0.000 1.248 1159 W CB -0.305 28.864 29.460 -0.484 0.000 1.117 1159 W HN -0.015 nan 8.180 nan 0.000 0.568 1160 D N 0.267 120.721 120.400 0.091 0.000 2.178 1160 D HA -0.149 3.967 4.640 -0.874 0.000 0.202 1160 D C 2.389 178.684 176.300 -0.009 0.000 0.974 1160 D CA 2.040 56.071 54.000 0.052 0.000 0.841 1160 D CB -0.611 40.217 40.800 0.048 0.000 0.953 1160 D HN 0.244 nan 8.370 nan 0.000 0.478 1161 I N 0.326 120.845 120.570 -0.086 0.000 2.480 1161 I HA 0.018 3.664 4.170 -0.874 0.000 0.251 1161 I C 2.140 178.205 176.117 -0.086 0.000 1.124 1161 I CA 1.108 62.351 61.300 -0.095 0.000 1.444 1161 I CB -0.419 37.478 38.000 -0.172 0.000 1.098 1161 I HN -0.117 nan 8.210 nan 0.000 0.428 1162 K N 0.305 120.519 120.400 -0.311 0.000 2.352 1162 K HA 0.130 3.926 4.320 -0.874 0.000 0.194 1162 K C 2.280 178.749 176.600 -0.219 0.000 1.038 1162 K CA 1.129 57.195 56.287 -0.368 0.000 1.023 1162 K CB 0.281 32.158 32.500 -1.038 0.000 0.840 1162 K HN 0.532 nan 8.250 nan 0.000 0.519 1163 S N 1.629 117.290 115.700 -0.065 0.000 2.399 1163 S HA -0.150 3.795 4.470 -0.874 0.000 0.231 1163 S C 2.132 176.706 174.600 -0.043 0.000 1.022 1163 S CA 1.890 60.080 58.200 -0.017 0.000 0.983 1163 S CB -0.162 63.064 63.200 0.043 0.000 0.803 1163 S HN 0.519 nan 8.310 nan 0.000 0.480 1164 K N 0.012 120.368 120.400 -0.072 0.000 2.574 1164 K HA 0.039 3.834 4.320 -0.874 0.000 0.193 1164 K C 1.090 177.422 176.600 -0.446 0.000 1.035 1164 K CA 0.971 57.108 56.287 -0.250 0.000 0.982 1164 K CB -0.820 31.480 32.500 -0.334 0.000 0.795 1164 K HN 0.694 nan 8.250 nan 0.000 0.491 1165 Y N -1.525 118.781 120.300 0.009 0.000 2.652 1165 Y HA 0.337 4.362 4.550 -0.874 0.000 0.274 1165 Y C 0.402 176.449 175.900 0.245 0.000 1.148 1165 Y CA -0.748 57.420 58.100 0.113 0.000 1.219 1165 Y CB 0.872 39.424 38.460 0.153 0.000 1.337 1165 Y HN 0.312 nan 8.280 nan 0.000 0.490 1166 F N -1.052 119.021 119.950 0.205 0.000 2.703 1166 F HA 0.676 4.678 4.527 -0.874 0.000 0.308 1166 F C -0.879 175.066 175.800 0.241 0.000 1.126 1166 F CA -1.309 56.798 58.000 0.179 0.000 0.959 1166 F CB 0.962 40.063 39.000 0.169 0.000 1.297 1166 F HN -0.146 nan 8.300 nan 0.000 0.441 1167 T N -0.697 113.978 114.554 0.202 0.000 2.952 1167 T HA 0.479 4.305 4.350 -0.874 0.000 0.286 1167 T C -0.424 174.344 174.700 0.113 0.000 1.024 1167 T CA -0.883 61.241 62.100 0.040 0.000 1.029 1167 T CB 1.423 70.284 68.868 -0.012 0.000 1.094 1167 T HN 1.111 nan 8.240 nan 0.000 0.515 1168 C N 1.956 121.103 119.300 -0.255 0.000 2.653 1168 C HA 0.286 4.221 4.460 -0.874 0.000 0.421 1168 C C 0.895 175.889 174.990 0.006 0.000 1.334 1168 C CA -0.060 58.840 59.018 -0.196 0.000 1.885 1168 C CB -0.739 26.647 27.740 -0.589 0.000 2.645 1168 C HN 0.866 nan 8.230 nan 0.000 0.601 1169 Q N 3.600 123.465 119.800 0.109 0.000 2.110 1169 Q HA 0.098 3.914 4.340 -0.874 0.000 0.232 1169 Q C 1.527 177.560 176.000 0.054 0.000 0.810 1169 Q CA 0.138 55.987 55.803 0.077 0.000 1.083 1169 Q CB -0.171 28.627 28.738 0.100 0.000 1.193 1169 Q HN 1.048 nan 8.270 nan 0.000 0.471 1170 C N -1.438 117.891 119.300 0.048 0.000 2.410 1170 C HA 0.153 4.088 4.460 -0.874 0.000 0.281 1170 C C 1.868 176.860 174.990 0.004 0.000 1.318 1170 C CA 0.915 59.944 59.018 0.019 0.000 1.776 1170 C CB -0.944 26.790 27.740 -0.010 0.000 1.942 1170 C HN 0.675 nan 8.230 nan 0.000 0.508 1171 G N 0.168 108.967 108.800 -0.002 0.000 2.253 1171 G HA2 -0.280 3.156 3.960 -0.874 0.000 0.251 1171 G HA3 -0.280 3.156 3.960 -0.874 0.000 0.251 1171 G C 0.434 175.326 174.900 -0.014 0.000 0.998 1171 G CA 0.677 45.773 45.100 -0.006 0.000 0.621 1171 G HN 1.193 nan 8.290 nan 0.000 0.524 1172 S N 0.928 116.615 115.700 -0.020 0.000 2.558 1172 S HA 0.416 4.362 4.470 -0.874 0.000 0.291 1172 S C 1.739 176.322 174.600 -0.028 0.000 1.306 1172 S CA 1.486 59.671 58.200 -0.024 0.000 1.056 1172 S CB 0.799 63.980 63.200 -0.031 0.000 0.836 1172 S HN 1.542 nan 8.310 nan 0.000 0.504 1173 E N 3.238 123.423 120.200 -0.024 0.000 2.268 1173 E HA -0.019 3.807 4.350 -0.874 0.000 0.195 1173 E C 1.706 178.285 176.600 -0.034 0.000 0.995 1173 E CA 1.596 57.980 56.400 -0.026 0.000 0.836 1173 E CB -1.006 28.682 29.700 -0.020 0.000 0.763 1173 E HN 0.904 nan 8.360 nan 0.000 0.491 1174 K N -0.204 120.176 120.400 -0.034 0.000 2.577 1174 K HA 0.430 4.225 4.320 -0.874 0.000 0.210 1174 K C 0.636 177.202 176.600 -0.057 0.000 1.048 1174 K CA 0.222 56.484 56.287 -0.041 0.000 1.188 1174 K CB -1.379 31.104 32.500 -0.028 0.000 0.910 1174 K HN 0.528 nan 8.250 nan 0.000 0.483 1175 C N 2.027 121.288 119.300 -0.065 0.000 2.657 1175 C HA 0.492 4.428 4.460 -0.874 0.000 0.404 1175 C C 1.743 176.642 174.990 -0.152 0.000 1.369 1175 C CA 0.736 59.702 59.018 -0.086 0.000 1.665 1175 C CB -0.661 27.032 27.740 -0.079 0.000 2.453 1175 C HN 0.712 nan 8.230 nan 0.000 0.599 1176 K N 3.569 123.832 120.400 -0.229 0.000 2.374 1176 K HA 0.129 3.925 4.320 -0.874 0.000 0.196 1176 K C 1.121 177.272 176.600 -0.748 0.000 1.023 1176 K CA 0.741 56.770 56.287 -0.430 0.000 1.103 1176 K CB -0.251 31.978 32.500 -0.452 0.000 0.848 1176 K HN 0.962 nan 8.250 nan 0.000 0.528 1177 H N -0.322 118.536 119.070 -0.353 0.000 3.052 1177 H HA 0.146 4.177 4.556 -0.876 0.000 0.257 1177 H C 0.116 175.141 175.328 -0.505 0.000 1.193 1177 H CA 0.223 55.921 56.048 -0.584 0.000 1.072 1177 H CB 0.393 29.372 29.762 -1.304 0.000 1.685 1177 H HN 0.441 nan 8.280 nan 0.000 0.630 1178 S N 0.207 115.763 115.700 -0.239 0.000 2.593 1178 S HA 0.353 4.298 4.470 -0.874 0.000 0.269 1178 S C 1.705 176.231 174.600 -0.123 0.000 1.334 1178 S CA -0.033 58.071 58.200 -0.161 0.000 1.015 1178 S CB 1.955 65.091 63.200 -0.107 0.000 0.912 1178 S HN 0.276 nan 8.310 nan 0.000 0.541 1179 A N 1.431 124.205 122.820 -0.078 0.000 1.978 1179 A HA 0.027 3.823 4.320 -0.874 0.000 0.220 1179 A C 2.362 179.915 177.584 -0.052 0.000 1.170 1179 A CA 1.987 53.993 52.037 -0.053 0.000 0.636 1179 A CB -1.910 17.076 19.000 -0.023 0.000 0.810 1179 A HN 1.187 nan 8.150 nan 0.000 0.448 1180 E N -0.462 119.706 120.200 -0.053 0.000 2.106 1180 E HA 0.101 3.927 4.350 -0.874 0.000 0.192 1180 E C 2.222 178.785 176.600 -0.062 0.000 0.984 1180 E CA 1.765 58.136 56.400 -0.049 0.000 0.806 1180 E CB -0.998 28.676 29.700 -0.044 0.000 0.750 1180 E HN 0.971 nan 8.360 nan 0.000 0.458 1181 A N 0.230 122.999 122.820 -0.085 0.000 1.929 1181 A HA 0.149 3.945 4.320 -0.874 0.000 0.216 1181 A C 2.457 179.983 177.584 -0.098 0.000 1.176 1181 A CA 1.292 53.268 52.037 -0.102 0.000 0.628 1181 A CB -0.255 18.658 19.000 -0.146 0.000 0.816 1181 A HN 0.470 nan 8.150 nan 0.000 0.444 1182 I N -0.156 120.357 120.570 -0.094 0.000 2.252 1182 I HA -0.216 3.430 4.170 -0.874 0.000 0.245 1182 I C 2.897 178.981 176.117 -0.055 0.000 1.102 1182 I CA 1.065 62.320 61.300 -0.074 0.000 1.385 1182 I CB -0.269 37.691 38.000 -0.067 0.000 1.064 1182 I HN 0.310 nan 8.210 nan 0.000 0.414 1183 A N 0.764 123.554 122.820 -0.049 0.000 1.969 1183 A HA -0.092 3.703 4.320 -0.874 0.000 0.218 1183 A C 2.502 180.063 177.584 -0.037 0.000 1.169 1183 A CA 1.894 53.908 52.037 -0.038 0.000 0.635 1183 A CB -1.241 17.739 19.000 -0.033 0.000 0.810 1183 A HN 0.362 nan 8.150 nan 0.000 0.445 1184 L N -0.835 120.362 121.223 -0.043 0.000 2.217 1184 L HA 0.030 3.845 4.340 -0.874 0.000 0.211 1184 L C 2.376 179.222 176.870 -0.040 0.000 1.107 1184 L CA 2.805 57.620 54.840 -0.040 0.000 0.783 1184 L CB -1.390 40.642 42.059 -0.045 0.000 0.919 1184 L HN 0.555 nan 8.230 nan 0.000 0.442 1185 E N -0.193 119.979 120.200 -0.046 0.000 2.076 1185 E HA -0.076 3.749 4.350 -0.874 0.000 0.190 1185 E C 2.485 179.065 176.600 -0.033 0.000 0.979 1185 E CA 1.931 58.305 56.400 -0.042 0.000 0.807 1185 E CB -0.165 29.504 29.700 -0.051 0.000 0.761 1185 E HN 0.692 nan 8.360 nan 0.000 0.454 1186 Q N -0.136 119.645 119.800 -0.032 0.000 2.224 1186 Q HA -0.041 3.775 4.340 -0.874 0.000 0.203 1186 Q C 2.328 178.314 176.000 -0.023 0.000 0.970 1186 Q CA 2.038 57.826 55.803 -0.026 0.000 0.865 1186 Q CB -1.272 27.450 28.738 -0.027 0.000 0.922 1186 Q HN 0.488 nan 8.270 nan 0.000 0.445 1187 S N 0.207 115.892 115.700 -0.025 0.000 2.436 1187 S HA 0.020 3.966 4.470 -0.874 0.000 0.228 1187 S C 2.118 176.706 174.600 -0.020 0.000 1.014 1187 S CA 0.975 59.163 58.200 -0.022 0.000 0.950 1187 S CB -0.153 63.034 63.200 -0.022 0.000 0.784 1187 S HN 0.581 nan 8.310 nan 0.000 0.504 1188 R N 0.365 120.851 120.500 -0.023 0.000 2.090 1188 R HA 0.167 3.983 4.340 -0.874 0.000 0.228 1188 R C 1.023 177.312 176.300 -0.018 0.000 1.110 1188 R CA 0.642 56.729 56.100 -0.021 0.000 0.973 1188 R CB -0.278 30.008 30.300 -0.025 0.000 0.869 1188 R HN 0.483 nan 8.270 nan 0.000 0.440 1189 L N 0.950 122.162 121.223 -0.019 0.000 2.693 1189 L HA 0.175 3.990 4.340 -0.874 0.000 0.242 1189 L C 0.681 177.543 176.870 -0.014 0.000 1.157 1189 L CA -0.343 54.487 54.840 -0.016 0.000 0.929 1189 L CB -0.012 42.037 42.059 -0.016 0.000 1.103 1189 L HN 0.153 nan 8.230 nan 0.000 0.430 1190 A N 0.000 122.811 122.820 -0.014 0.000 2.254 1190 A HA 0.000 3.796 4.320 -0.874 0.000 0.244 1190 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1190 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 1190 A HN 0.000 nan 8.150 nan 0.000 0.486