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_B DATA FIRST_RESID 922 DATA SEQUENCE ICRDVARGYE NVPIPCVNGV DGEPCPEDYK YISENCETST MNIDRNITHL DATA SEQUENCE QHCTCVDDCS SSNCLCGQLS IRCWYDKDGR LLQEFNKIEP PLIFECNQAC DATA SEQUENCE SCWRNCKNRV VQSGIKVRLQ LYRTAKMGWG VRALQTIPQG TFICEYVGEL DATA SEQUENCE ISDAEADVRE DDSYLFDLDN KDGEVYCIDA RYYGNISRFI NHLCDPNIIP DATA SEQUENCE VRVFMLHQDL RFPRIAFFSS RDIRTGEELG FDYGDRFWDI KSKYFTCQCG DATA SEQUENCE SEKCKHSAEA IALEQSRLAR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 922 I HA 0.000 nan 4.170 nan 0.000 0.288 922 I C 0.000 176.113 176.117 -0.007 0.000 1.063 922 I CA 0.000 61.311 61.300 0.018 0.000 1.566 922 I CB 0.000 38.026 38.000 0.043 0.000 1.214 923 C N 1.740 121.026 119.300 -0.023 0.000 2.535 923 C HA 0.477 4.937 4.460 0.000 0.000 0.319 923 C C 1.545 176.511 174.990 -0.040 0.000 1.171 923 C CA -0.347 58.646 59.018 -0.042 0.000 1.394 923 C CB 1.842 29.539 27.740 -0.071 0.000 1.990 923 C HN 0.340 nan 8.230 nan 0.000 0.466 924 R N 1.303 121.780 120.500 -0.038 0.000 2.115 924 R HA 0.056 4.396 4.340 0.000 0.000 0.226 924 R C -0.357 175.914 176.300 -0.047 0.000 1.100 924 R CA 1.233 57.312 56.100 -0.035 0.000 0.980 924 R CB 0.131 30.412 30.300 -0.032 0.000 0.875 924 R HN 0.774 nan 8.270 nan 0.000 0.445 925 D N -1.003 119.357 120.400 -0.066 0.000 2.354 925 D HA -0.007 4.633 4.640 0.000 0.000 0.230 925 D C 0.693 176.914 176.300 -0.132 0.000 1.361 925 D CA -0.257 53.689 54.000 -0.090 0.000 0.992 925 D CB 1.629 42.379 40.800 -0.083 0.000 1.409 925 D HN -0.103 nan 8.370 nan 0.000 0.573 926 V N 2.106 121.930 119.914 -0.150 0.000 2.913 926 V HA 0.084 4.204 4.120 0.000 0.000 0.260 926 V C 1.663 177.483 176.094 -0.455 0.000 1.098 926 V CA 1.756 63.950 62.300 -0.176 0.000 1.121 926 V CB -0.603 31.185 31.823 -0.059 0.000 0.714 926 V HN 0.478 nan 8.190 nan 0.000 0.487 927 A N -0.312 122.140 122.820 -0.613 0.000 2.251 927 A HA 0.254 4.574 4.320 0.000 0.000 0.209 927 A C 1.423 178.814 177.584 -0.323 0.000 1.187 927 A CA 0.272 51.699 52.037 -1.015 0.000 0.823 927 A CB -0.496 18.117 19.000 -0.645 0.000 0.846 927 A HN 0.631 nan 8.150 nan 0.000 0.486 928 R N -1.944 118.452 120.500 -0.174 0.000 3.416 928 R HA -0.230 4.110 4.340 0.000 0.000 0.263 928 R C 1.014 177.308 176.300 -0.009 0.000 1.053 928 R CA 0.460 56.542 56.100 -0.031 0.000 0.705 928 R CB -2.452 27.884 30.300 0.059 0.000 1.124 928 R HN 1.519 nan 8.270 nan 0.000 0.444 929 G N -1.666 107.100 108.800 -0.058 0.000 2.162 929 G HA2 -0.397 3.563 3.960 0.000 0.000 0.260 929 G HA3 -0.397 3.563 3.960 0.000 0.000 0.260 929 G C 0.387 175.216 174.900 -0.118 0.000 0.976 929 G CA 0.568 45.609 45.100 -0.097 0.000 0.655 929 G HN 0.510 nan 8.290 nan 0.000 0.533 930 Y N 0.974 121.239 120.300 -0.058 0.000 2.516 930 Y HA 0.194 4.744 4.550 0.000 0.000 0.291 930 Y C 1.780 177.698 175.900 0.029 0.000 1.131 930 Y CA 1.204 59.307 58.100 0.004 0.000 1.281 930 Y CB 0.353 38.848 38.460 0.059 0.000 1.013 930 Y HN 0.317 nan 8.280 nan 0.000 0.554 931 E N -0.333 119.952 120.200 0.142 0.000 2.254 931 E HA 0.109 4.459 4.350 0.000 0.000 0.261 931 E C 0.347 176.980 176.600 0.054 0.000 1.051 931 E CA -0.377 56.090 56.400 0.112 0.000 0.902 931 E CB 0.489 30.256 29.700 0.111 0.000 1.168 931 E HN 0.152 nan 8.360 nan 0.000 0.423 932 N N -0.241 118.493 118.700 0.056 0.000 2.289 932 N HA -0.076 4.665 4.740 0.000 0.000 0.184 932 N C 0.706 176.227 175.510 0.017 0.000 1.016 932 N CA 0.911 53.980 53.050 0.033 0.000 0.872 932 N CB 0.013 38.525 38.487 0.042 0.000 0.973 932 N HN 0.348 nan 8.380 nan 0.000 0.433 933 V N -2.197 117.728 119.914 0.019 0.000 2.962 933 V HA 0.603 4.723 4.120 0.000 0.000 0.313 933 V C -2.638 173.454 176.094 -0.004 0.000 1.099 933 V CA -2.293 60.011 62.300 0.006 0.000 0.971 933 V CB 2.243 34.071 31.823 0.009 0.000 1.028 933 V HN -0.169 nan 8.190 nan 0.000 0.430 934 P HA 0.447 nan 4.420 nan 0.000 0.272 934 P C -0.735 176.551 177.300 -0.023 0.000 1.230 934 P CA -0.061 63.021 63.100 -0.030 0.000 0.788 934 P CB 1.002 32.683 31.700 -0.031 0.000 0.949 935 I N 2.535 123.082 120.570 -0.039 0.000 2.537 935 I HA 0.240 4.410 4.170 0.000 0.000 0.276 935 I C -2.219 173.877 176.117 -0.036 0.000 1.063 935 I CA -2.499 58.789 61.300 -0.021 0.000 1.144 935 I CB 1.898 39.900 38.000 0.004 0.000 1.252 935 I HN 0.127 nan 8.210 nan 0.000 0.480 936 P HA 0.107 nan 4.420 nan 0.000 0.274 936 P C -0.759 176.526 177.300 -0.025 0.000 1.256 936 P CA -0.397 62.687 63.100 -0.027 0.000 0.795 936 P CB 1.728 33.420 31.700 -0.013 0.000 1.038 937 C N 2.103 121.383 119.300 -0.033 0.000 2.441 937 C HA 0.725 5.185 4.460 0.000 0.000 0.318 937 C C -0.329 174.686 174.990 0.042 0.000 1.222 937 C CA -0.263 58.735 59.018 -0.032 0.000 1.474 937 C CB 0.183 27.829 27.740 -0.156 0.000 2.125 937 C HN 0.508 nan 8.230 nan 0.000 0.479 938 V N 3.843 123.837 119.914 0.134 0.000 3.040 938 V HA 0.749 4.869 4.120 0.000 0.000 0.312 938 V C -1.037 175.217 176.094 0.266 0.000 1.115 938 V CA -0.473 61.923 62.300 0.161 0.000 0.998 938 V CB 2.096 33.993 31.823 0.123 0.000 1.042 938 V HN 0.881 nan 8.190 nan 0.000 0.433 939 N N 1.727 120.546 118.700 0.197 0.000 2.558 939 N HA 0.522 5.262 4.740 0.000 0.000 0.285 939 N C 0.115 175.671 175.510 0.077 0.000 1.112 939 N CA 0.277 53.417 53.050 0.151 0.000 0.857 939 N CB 1.844 40.431 38.487 0.167 0.000 1.376 939 N HN 1.186 nan 8.380 nan 0.000 0.526 940 G N 1.151 109.989 108.800 0.064 0.000 3.707 940 G HA2 0.277 4.237 3.960 0.000 0.000 0.286 940 G HA3 0.277 4.237 3.960 0.000 0.000 0.286 940 G C 0.551 175.457 174.900 0.010 0.000 1.112 940 G CA -0.048 45.075 45.100 0.039 0.000 0.861 940 G HN 0.401 nan 8.290 nan 0.000 0.534 941 V N -0.073 119.827 119.914 -0.024 0.000 3.058 941 V HA 0.230 4.350 4.120 0.000 0.000 0.233 941 V C 0.641 176.696 176.094 -0.065 0.000 1.255 941 V CA 1.157 63.424 62.300 -0.055 0.000 1.267 941 V CB 0.815 32.576 31.823 -0.103 0.000 1.049 941 V HN 0.483 nan 8.190 nan 0.000 0.486 942 D N -1.271 119.080 120.400 -0.082 0.000 3.009 942 D HA 0.369 5.009 4.640 0.000 0.000 0.318 942 D C 0.798 177.076 176.300 -0.035 0.000 1.273 942 D CA 0.333 54.294 54.000 -0.065 0.000 1.001 942 D CB 0.717 41.461 40.800 -0.094 0.000 1.411 942 D HN 0.022 nan 8.370 nan 0.000 0.577 943 G N -1.040 107.747 108.800 -0.020 0.000 3.284 943 G HA2 0.088 4.048 3.960 0.000 0.000 0.236 943 G HA3 0.088 4.048 3.960 0.000 0.000 0.236 943 G C -0.082 174.844 174.900 0.042 0.000 1.158 943 G CA -0.227 44.881 45.100 0.014 0.000 0.774 943 G HN 0.203 nan 8.290 nan 0.000 0.545 944 E N 2.392 122.612 120.200 0.034 0.000 2.406 944 E HA 0.129 4.479 4.350 0.000 0.000 0.258 944 E C -1.875 174.885 176.600 0.266 0.000 1.043 944 E CA -1.553 54.926 56.400 0.131 0.000 0.929 944 E CB 1.305 31.040 29.700 0.059 0.000 0.969 944 E HN 0.250 nan 8.360 nan 0.000 0.462 945 P HA 0.001 nan 4.420 nan 0.000 0.274 945 P C 0.230 177.656 177.300 0.210 0.000 1.246 945 P CA -0.583 62.630 63.100 0.189 0.000 0.795 945 P CB 0.688 32.451 31.700 0.105 0.000 1.006 946 C N 3.620 122.936 119.300 0.028 0.000 2.334 946 C HA 0.019 4.479 4.460 0.000 0.000 0.395 946 C C -1.668 173.185 174.990 -0.228 0.000 1.507 946 C CA -0.771 58.095 59.018 -0.254 0.000 1.494 946 C CB -1.535 26.096 27.740 -0.183 0.000 2.509 946 C HN 0.434 nan 8.230 nan 0.000 0.599 947 P HA 0.137 nan 4.420 nan 0.000 0.265 947 P C -0.208 177.147 177.300 0.092 0.000 1.193 947 P CA 0.749 63.763 63.100 -0.143 0.000 0.765 947 P CB 0.399 31.910 31.700 -0.315 0.000 0.823 948 E N 0.481 120.755 120.200 0.124 0.000 2.743 948 E HA 0.008 4.358 4.350 0.000 0.000 0.222 948 E C -0.231 176.403 176.600 0.057 0.000 0.959 948 E CA 0.041 56.473 56.400 0.053 0.000 1.198 948 E CB 0.331 30.026 29.700 -0.008 0.000 1.100 948 E HN 0.395 nan 8.360 nan 0.000 0.518 949 D N 1.035 121.530 120.400 0.159 0.000 2.676 949 D HA 0.045 4.685 4.640 0.000 0.000 0.239 949 D C -0.749 175.632 176.300 0.134 0.000 1.213 949 D CA 0.092 54.156 54.000 0.106 0.000 0.835 949 D CB -0.359 40.494 40.800 0.090 0.000 1.009 949 D HN 0.200 nan 8.370 nan 0.000 0.479 950 Y N -2.574 117.661 120.300 -0.109 0.000 2.689 950 Y HA 0.547 5.097 4.550 0.000 0.000 0.333 950 Y C -1.455 174.358 175.900 -0.146 0.000 1.208 950 Y CA -1.656 56.331 58.100 -0.188 0.000 1.055 950 Y CB 0.744 39.035 38.460 -0.282 0.000 1.304 950 Y HN -0.301 nan 8.280 nan 0.000 0.455 951 K N 1.730 121.893 120.400 -0.395 0.000 2.293 951 K HA 0.323 4.643 4.320 0.000 0.000 0.267 951 K C -1.999 174.461 176.600 -0.234 0.000 1.010 951 K CA -0.692 55.365 56.287 -0.382 0.000 0.875 951 K CB 0.398 32.740 32.500 -0.263 0.000 1.106 951 K HN 0.725 nan 8.250 nan 0.000 0.450 952 Y N 6.246 126.302 120.300 -0.406 0.000 2.496 952 Y HA 0.245 4.795 4.550 0.000 0.000 0.334 952 Y C -0.079 175.748 175.900 -0.121 0.000 1.080 952 Y CA -0.040 57.996 58.100 -0.107 0.000 1.355 952 Y CB 0.261 38.672 38.460 -0.081 0.000 1.193 952 Y HN 0.557 nan 8.280 nan 0.000 0.523 953 I N 1.976 122.406 120.570 -0.232 0.000 2.608 953 I HA 0.426 4.596 4.170 0.000 0.000 0.295 953 I C 0.423 176.418 176.117 -0.203 0.000 1.049 953 I CA -0.638 60.560 61.300 -0.170 0.000 1.063 953 I CB 2.356 40.292 38.000 -0.106 0.000 1.248 953 I HN 0.530 nan 8.210 nan 0.000 0.424 954 S N 2.079 117.742 115.700 -0.061 0.000 2.501 954 S HA 0.265 4.735 4.470 0.000 0.000 0.220 954 S C 0.362 174.969 174.600 0.011 0.000 0.997 954 S CA 0.054 58.301 58.200 0.079 0.000 0.919 954 S CB -0.339 62.997 63.200 0.226 0.000 0.778 954 S HN 0.804 nan 8.310 nan 0.000 0.523 955 E N 1.109 121.287 120.200 -0.038 0.000 2.340 955 E HA 0.370 4.720 4.350 0.000 0.000 0.273 955 E C -1.269 175.292 176.600 -0.065 0.000 0.891 955 E CA -1.065 55.314 56.400 -0.034 0.000 0.757 955 E CB 0.988 30.682 29.700 -0.010 0.000 1.231 955 E HN 0.085 nan 8.360 nan 0.000 0.439 956 N N 1.050 119.718 118.700 -0.054 0.000 2.353 956 N HA -0.008 4.732 4.740 0.000 0.000 0.248 956 N C -0.099 175.356 175.510 -0.091 0.000 1.240 956 N CA 0.300 53.316 53.050 -0.057 0.000 0.862 956 N CB 0.157 38.627 38.487 -0.027 0.000 1.086 956 N HN 0.514 nan 8.380 nan 0.000 0.453 957 C N -0.020 119.208 119.300 -0.119 0.000 2.822 957 C HA 0.735 5.195 4.460 0.000 0.000 0.341 957 C C -0.239 174.652 174.990 -0.164 0.000 1.301 957 C CA -0.891 58.016 59.018 -0.186 0.000 1.706 957 C CB 1.125 28.666 27.740 -0.331 0.000 2.178 957 C HN 0.668 nan 8.230 nan 0.000 0.481 958 E N -0.700 119.389 120.200 -0.186 0.000 2.266 958 E HA 0.448 4.798 4.350 0.000 0.000 0.268 958 E C -0.580 175.929 176.600 -0.151 0.000 0.879 958 E CA -0.334 55.984 56.400 -0.136 0.000 0.762 958 E CB 2.204 31.825 29.700 -0.131 0.000 1.199 958 E HN 0.744 nan 8.360 nan 0.000 0.422 959 T N 0.155 114.657 114.554 -0.087 0.000 3.040 959 T HA 0.133 4.483 4.350 0.000 0.000 0.266 959 T C -0.321 174.366 174.700 -0.023 0.000 1.005 959 T CA 0.201 62.262 62.100 -0.064 0.000 0.906 959 T CB 0.336 69.192 68.868 -0.021 0.000 1.082 959 T HN 0.500 nan 8.240 nan 0.000 0.531 960 S N -0.211 115.482 115.700 -0.011 0.000 2.596 960 S HA 0.502 4.972 4.470 0.000 0.000 0.270 960 S C -0.646 173.950 174.600 -0.006 0.000 1.155 960 S CA -0.772 57.428 58.200 0.001 0.000 0.827 960 S CB 1.214 64.431 63.200 0.029 0.000 1.130 960 S HN 0.055 nan 8.310 nan 0.000 0.467 961 T N 2.939 117.489 114.554 -0.006 0.000 2.871 961 T HA 0.141 4.491 4.350 0.000 0.000 0.296 961 T C 0.936 175.625 174.700 -0.018 0.000 0.998 961 T CA -0.122 61.962 62.100 -0.026 0.000 1.162 961 T CB 0.040 68.898 68.868 -0.016 0.000 0.947 961 T HN 0.550 nan 8.240 nan 0.000 0.536 962 M N 1.644 121.183 119.600 -0.101 0.000 2.516 962 M HA 0.120 4.600 4.480 0.000 0.000 0.259 962 M C 0.723 176.925 176.300 -0.163 0.000 1.146 962 M CA 0.281 55.481 55.300 -0.167 0.000 1.122 962 M CB -0.805 31.527 32.600 -0.447 0.000 1.341 962 M HN 0.602 nan 8.290 nan 0.000 0.478 963 N N 1.749 120.360 118.700 -0.149 0.000 2.725 963 N HA -0.169 4.571 4.740 0.000 0.000 0.251 963 N C -0.521 174.911 175.510 -0.130 0.000 1.031 963 N CA 0.490 53.482 53.050 -0.097 0.000 0.720 963 N CB -1.915 36.569 38.487 -0.005 0.000 0.930 963 N HN 0.422 nan 8.380 nan 0.000 0.543 964 I N 0.268 120.646 120.570 -0.320 0.000 2.648 964 I HA -0.057 4.113 4.170 0.000 0.000 0.284 964 I C 1.076 177.076 176.117 -0.195 0.000 1.153 964 I CA -0.039 61.026 61.300 -0.391 0.000 1.426 964 I CB 0.373 37.937 38.000 -0.726 0.000 1.381 964 I HN 0.028 nan 8.210 nan 0.000 0.571 965 D N 6.076 126.422 120.400 -0.090 0.000 2.344 965 D HA 0.092 4.732 4.640 0.000 0.000 0.253 965 D C 0.546 176.837 176.300 -0.016 0.000 1.255 965 D CA 0.096 54.098 54.000 0.003 0.000 0.894 965 D CB 0.540 41.415 40.800 0.124 0.000 1.067 965 D HN 0.367 nan 8.370 nan 0.000 0.492 966 R N 2.530 123.005 120.500 -0.042 0.000 2.432 966 R HA 0.112 4.452 4.340 0.000 0.000 0.260 966 R C 0.398 176.674 176.300 -0.040 0.000 0.935 966 R CA -0.554 55.534 56.100 -0.021 0.000 1.080 966 R CB 0.088 30.360 30.300 -0.047 0.000 1.155 966 R HN 0.286 nan 8.270 nan 0.000 0.531 967 N N 2.223 120.859 118.700 -0.108 0.000 2.417 967 N HA -0.100 4.640 4.740 0.000 0.000 0.272 967 N C 0.951 176.374 175.510 -0.146 0.000 1.304 967 N CA 0.304 53.213 53.050 -0.235 0.000 0.906 967 N CB 0.548 38.643 38.487 -0.653 0.000 1.135 967 N HN 0.228 nan 8.380 nan 0.000 0.483 968 I N 3.042 123.557 120.570 -0.092 0.000 2.423 968 I HA -0.283 3.887 4.170 0.000 0.000 0.254 968 I C 1.872 177.975 176.117 -0.023 0.000 1.151 968 I CA 1.434 62.708 61.300 -0.043 0.000 1.421 968 I CB -0.019 37.949 38.000 -0.053 0.000 1.079 968 I HN 0.723 nan 8.210 nan 0.000 0.431 969 T N -3.589 110.936 114.554 -0.049 0.000 3.055 969 T HA -0.131 4.219 4.350 0.000 0.000 0.265 969 T C 1.424 176.238 174.700 0.190 0.000 1.111 969 T CA 0.977 63.101 62.100 0.040 0.000 1.118 969 T CB -0.733 68.150 68.868 0.026 0.000 0.909 969 T HN 0.550 nan 8.240 nan 0.000 0.501 970 H N -0.273 118.828 119.070 0.051 0.000 2.539 970 H HA 0.315 4.871 4.556 0.000 0.000 0.267 970 H C -0.319 175.056 175.328 0.079 0.000 0.982 970 H CA -0.892 55.191 56.048 0.058 0.000 1.146 970 H CB 0.195 29.987 29.762 0.050 0.000 1.382 970 H HN 0.203 nan 8.280 nan 0.000 0.577 971 L N 2.661 124.009 121.223 0.208 0.000 2.315 971 L HA 0.053 4.393 4.340 0.000 0.000 0.283 971 L C 0.236 177.254 176.870 0.247 0.000 1.089 971 L CA 0.190 55.148 54.840 0.196 0.000 0.833 971 L CB 0.899 43.049 42.059 0.151 0.000 1.170 971 L HN 0.230 nan 8.230 nan 0.000 0.442 972 Q N 4.843 124.734 119.800 0.151 0.000 2.352 972 Q HA 0.289 4.629 4.340 0.000 0.000 0.260 972 Q C -0.605 175.480 176.000 0.141 0.000 0.976 972 Q CA 0.074 55.918 55.803 0.068 0.000 0.881 972 Q CB 0.886 29.582 28.738 -0.071 0.000 1.235 972 Q HN 0.633 nan 8.270 nan 0.000 0.419 973 H N -1.216 117.863 119.070 0.015 0.000 3.042 973 H HA 0.406 4.962 4.556 0.000 0.000 0.346 973 H C -0.854 174.487 175.328 0.021 0.000 1.294 973 H CA -1.179 54.888 56.048 0.032 0.000 1.141 973 H CB 0.285 30.072 29.762 0.040 0.000 1.872 973 H HN 0.849 nan 8.280 nan 0.000 0.541 974 C N 0.597 119.955 119.300 0.096 0.000 2.325 974 C HA 0.710 5.170 4.460 0.000 0.000 0.370 974 C C 1.467 176.512 174.990 0.092 0.000 1.217 974 C CA 0.159 59.195 59.018 0.031 0.000 2.254 974 C CB 0.791 28.561 27.740 0.050 0.000 2.282 974 C HN 0.930 nan 8.230 nan 0.000 0.564 975 T N -2.553 112.029 114.554 0.047 0.000 3.228 975 T HA 0.220 4.570 4.350 0.000 0.000 0.278 975 T C 0.192 174.928 174.700 0.060 0.000 1.014 975 T CA -0.240 61.901 62.100 0.067 0.000 0.904 975 T CB -1.221 67.666 68.868 0.033 0.000 1.110 975 T HN 0.831 nan 8.240 nan 0.000 0.541 976 C N 2.913 122.250 119.300 0.061 0.000 2.590 976 C HA 0.229 4.690 4.460 0.000 0.000 0.411 976 C C 2.038 177.070 174.990 0.070 0.000 1.420 976 C CA -0.489 58.561 59.018 0.054 0.000 1.643 976 C CB -0.635 27.137 27.740 0.054 0.000 2.528 976 C HN 0.644 nan 8.230 nan 0.000 0.606 977 V N 0.122 120.065 119.914 0.048 0.000 3.542 977 V HA 0.169 4.289 4.120 0.000 0.000 0.296 977 V C 0.603 176.706 176.094 0.014 0.000 1.364 977 V CA 0.428 62.757 62.300 0.048 0.000 1.118 977 V CB -0.937 30.908 31.823 0.037 0.000 0.972 977 V HN 0.903 nan 8.190 nan 0.000 0.430 978 D N 0.738 121.142 120.400 0.007 0.000 2.658 978 D HA 0.155 4.795 4.640 0.000 0.000 0.243 978 D C 0.401 176.690 176.300 -0.019 0.000 1.159 978 D CA 0.252 54.236 54.000 -0.027 0.000 1.084 978 D CB 0.160 40.946 40.800 -0.023 0.000 1.227 978 D HN 0.160 nan 8.370 nan 0.000 0.636 979 D N -1.268 119.116 120.400 -0.026 0.000 2.370 979 D HA 0.063 4.703 4.640 0.000 0.000 0.230 979 D C 0.169 176.486 176.300 0.028 0.000 1.143 979 D CA -0.637 53.359 54.000 -0.007 0.000 0.834 979 D CB -1.130 39.653 40.800 -0.028 0.000 0.944 979 D HN 0.437 nan 8.370 nan 0.000 0.504 980 C N 0.374 119.693 119.300 0.032 0.000 4.358 980 C HA -0.176 4.284 4.460 0.000 0.000 0.287 980 C C 1.773 176.782 174.990 0.032 0.000 1.414 980 C CA 0.973 60.016 59.018 0.041 0.000 1.949 980 C CB -3.058 24.724 27.740 0.070 0.000 1.274 980 C HN 0.631 nan 8.230 nan 0.000 0.793 981 S N -0.892 114.818 115.700 0.018 0.000 2.577 981 S HA 0.320 4.790 4.470 0.000 0.000 0.219 981 S C 0.441 175.037 174.600 -0.007 0.000 0.962 981 S CA 0.625 58.831 58.200 0.011 0.000 0.921 981 S CB 0.204 63.411 63.200 0.012 0.000 0.789 981 S HN 1.209 nan 8.310 nan 0.000 0.497 982 S N 1.177 116.871 115.700 -0.010 0.000 2.654 982 S HA 0.451 4.921 4.470 0.000 0.000 0.283 982 S C 1.019 175.599 174.600 -0.032 0.000 1.180 982 S CA -0.021 58.167 58.200 -0.020 0.000 1.021 982 S CB 1.497 64.688 63.200 -0.016 0.000 1.018 982 S HN 0.361 nan 8.310 nan 0.000 0.532 983 S N 1.826 117.501 115.700 -0.041 0.000 2.555 983 S HA -0.032 4.438 4.470 0.000 0.000 0.230 983 S C 0.916 175.486 174.600 -0.050 0.000 0.978 983 S CA 0.653 58.819 58.200 -0.057 0.000 0.934 983 S CB -0.885 62.280 63.200 -0.059 0.000 0.766 983 S HN 0.839 nan 8.310 nan 0.000 0.533 984 N N 0.456 119.135 118.700 -0.036 0.000 2.412 984 N HA 0.125 4.865 4.740 0.000 0.000 0.184 984 N C 0.297 175.789 175.510 -0.030 0.000 1.101 984 N CA -0.004 53.027 53.050 -0.032 0.000 0.881 984 N CB 0.009 38.481 38.487 -0.024 0.000 0.969 984 N HN 0.373 nan 8.380 nan 0.000 0.459 985 C N 1.401 120.686 119.300 -0.024 0.000 2.601 985 C HA 0.042 4.502 4.460 0.000 0.000 0.405 985 C C 2.054 177.029 174.990 -0.026 0.000 1.441 985 C CA -0.502 58.509 59.018 -0.012 0.000 1.555 985 C CB -1.393 26.349 27.740 0.003 0.000 2.450 985 C HN 0.485 nan 8.230 nan 0.000 0.614 986 L N 5.542 126.746 121.223 -0.031 0.000 2.079 986 L HA -0.112 4.229 4.340 0.000 0.000 0.210 986 L C 2.422 179.264 176.870 -0.047 0.000 1.081 986 L CA 2.296 57.102 54.840 -0.057 0.000 0.752 986 L CB -0.218 41.790 42.059 -0.084 0.000 0.896 986 L HN 0.932 nan 8.230 nan 0.000 0.433 987 C N -0.375 118.926 119.300 0.002 0.000 2.446 987 C HA -0.054 4.406 4.460 0.000 0.000 0.277 987 C C 2.804 177.830 174.990 0.060 0.000 1.275 987 C CA 0.528 59.578 59.018 0.054 0.000 1.727 987 C CB -1.960 25.850 27.740 0.118 0.000 2.010 987 C HN 0.749 nan 8.230 nan 0.000 0.486 988 G N -0.127 108.685 108.800 0.019 0.000 2.442 988 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 988 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 988 G C 1.588 176.449 174.900 -0.065 0.000 1.141 988 G CA 0.759 45.835 45.100 -0.039 0.000 0.763 988 G HN 0.698 nan 8.290 nan 0.000 0.554 989 Q N -0.400 119.363 119.800 -0.062 0.000 2.119 989 Q HA 0.130 4.471 4.340 0.000 0.000 0.201 989 Q C 2.632 178.591 176.000 -0.067 0.000 0.972 989 Q CA 0.538 56.298 55.803 -0.072 0.000 0.847 989 Q CB -0.190 28.503 28.738 -0.075 0.000 0.903 989 Q HN 0.446 nan 8.270 nan 0.000 0.433 990 L N 0.050 121.212 121.223 -0.102 0.000 2.131 990 L HA -0.139 4.201 4.340 0.000 0.000 0.210 990 L C 1.725 178.598 176.870 0.005 0.000 1.092 990 L CA 0.770 55.475 54.840 -0.224 0.000 0.759 990 L CB -0.148 41.587 42.059 -0.540 0.000 0.903 990 L HN 0.075 nan 8.230 nan 0.000 0.435 991 S N -0.770 115.033 115.700 0.172 0.000 2.671 991 S HA 0.198 4.668 4.470 0.000 0.000 0.220 991 S C 1.337 176.116 174.600 0.299 0.000 0.951 991 S CA -0.028 58.384 58.200 0.354 0.000 0.932 991 S CB 0.147 63.535 63.200 0.314 0.000 0.777 991 S HN 0.340 nan 8.310 nan 0.000 0.508 992 I N -0.536 120.118 120.570 0.140 0.000 4.519 992 I HA -0.415 3.756 4.170 0.000 0.000 0.056 992 I C 0.583 176.632 176.117 -0.113 0.000 0.610 992 I CA 1.918 63.261 61.300 0.073 0.000 0.951 992 I CB -0.715 37.417 38.000 0.221 0.000 0.858 992 I HN 0.484 nan 8.210 nan 0.000 0.164 993 R N 0.548 120.828 120.500 -0.366 0.000 2.831 993 R HA 0.681 5.021 4.340 0.000 0.000 0.266 993 R C -0.752 175.100 176.300 -0.748 0.000 1.051 993 R CA -0.445 55.314 56.100 -0.568 0.000 0.943 993 R CB 1.793 31.657 30.300 -0.727 0.000 1.228 993 R HN 0.236 nan 8.270 nan 0.000 0.467 994 C N 1.354 120.353 119.300 -0.502 0.000 2.629 994 C HA 0.300 4.760 4.460 0.000 0.000 0.410 994 C C 0.247 174.906 174.990 -0.551 0.000 1.339 994 C CA -0.496 58.288 59.018 -0.389 0.000 1.810 994 C CB -0.980 26.677 27.740 -0.138 0.000 2.549 994 C HN 0.878 nan 8.230 nan 0.000 0.589 995 W N 3.170 124.328 121.300 -0.237 0.000 3.278 995 W HA 0.272 4.932 4.660 0.000 0.000 0.308 995 W C -0.018 176.369 176.519 -0.220 0.000 1.253 995 W CA -0.596 56.634 57.345 -0.191 0.000 1.759 995 W CB -0.191 29.206 29.460 -0.104 0.000 1.093 995 W HN 0.613 nan 8.180 nan 0.000 0.648 996 Y N 2.211 122.595 120.300 0.140 0.000 2.313 996 Y HA 0.188 4.738 4.550 0.000 0.000 0.332 996 Y C 0.895 176.835 175.900 0.066 0.000 1.071 996 Y CA -2.059 56.093 58.100 0.087 0.000 1.169 996 Y CB 0.051 38.558 38.460 0.078 0.000 1.192 996 Y HN -0.072 nan 8.280 nan 0.000 0.487 997 D N 1.387 121.925 120.400 0.231 0.000 2.398 997 D HA 0.045 4.685 4.640 0.000 0.000 0.264 997 D C 0.883 177.256 176.300 0.123 0.000 1.263 997 D CA -0.523 53.563 54.000 0.144 0.000 1.037 997 D CB 0.551 41.422 40.800 0.118 0.000 1.101 997 D HN 0.587 nan 8.370 nan 0.000 0.551 998 K N -1.272 119.178 120.400 0.082 0.000 2.442 998 K HA -0.085 4.235 4.320 0.000 0.000 0.198 998 K C -0.007 176.626 176.600 0.054 0.000 1.042 998 K CA 1.019 57.343 56.287 0.060 0.000 0.958 998 K CB -0.105 32.420 32.500 0.042 0.000 0.766 998 K HN 0.278 nan 8.250 nan 0.000 0.474 999 D N 0.288 120.727 120.400 0.066 0.000 2.395 999 D HA 0.087 4.727 4.640 0.000 0.000 0.213 999 D C 0.629 176.963 176.300 0.057 0.000 1.110 999 D CA 0.600 54.634 54.000 0.056 0.000 0.835 999 D CB 1.052 41.887 40.800 0.059 0.000 0.965 999 D HN 0.491 nan 8.370 nan 0.000 0.505 1000 G N 2.024 110.860 108.800 0.059 0.000 2.159 1000 G HA2 -0.289 3.671 3.960 0.000 0.000 0.256 1000 G HA3 -0.289 3.671 3.960 0.000 0.000 0.256 1000 G C 0.332 175.296 174.900 0.106 0.000 0.977 1000 G CA -0.269 44.829 45.100 -0.004 0.000 0.652 1000 G HN 0.250 nan 8.290 nan 0.000 0.531 1001 R N -0.240 120.368 120.500 0.181 0.000 2.486 1001 R HA 0.616 4.956 4.340 0.000 0.000 0.286 1001 R C 0.784 177.218 176.300 0.224 0.000 0.999 1001 R CA -0.895 55.336 56.100 0.219 0.000 0.993 1001 R CB 1.170 31.564 30.300 0.156 0.000 1.084 1001 R HN 0.212 nan 8.270 nan 0.000 0.487 1002 L N 3.242 124.528 121.223 0.106 0.000 2.514 1002 L HA 0.036 4.377 4.340 0.000 0.000 0.280 1002 L C 0.548 177.458 176.870 0.068 0.000 1.223 1002 L CA 0.099 54.888 54.840 -0.085 0.000 0.864 1002 L CB 0.011 41.733 42.059 -0.562 0.000 1.118 1002 L HN 0.353 nan 8.230 nan 0.000 0.494 1003 L N 3.178 124.513 121.223 0.187 0.000 2.461 1003 L HA -0.004 4.337 4.340 0.000 0.000 0.272 1003 L C 1.523 178.517 176.870 0.206 0.000 1.197 1003 L CA 0.006 54.983 54.840 0.228 0.000 0.836 1003 L CB 0.389 42.647 42.059 0.331 0.000 1.105 1003 L HN 0.702 nan 8.230 nan 0.000 0.477 1004 Q N 1.126 121.020 119.800 0.158 0.000 2.152 1004 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 1004 Q C 1.460 177.548 176.000 0.147 0.000 0.985 1004 Q CA 1.979 57.861 55.803 0.132 0.000 0.863 1004 Q CB 0.007 28.806 28.738 0.102 0.000 0.904 1004 Q HN 0.617 nan 8.270 nan 0.000 0.422 1005 E N 0.096 120.405 120.200 0.183 0.000 2.409 1005 E HA -0.085 4.265 4.350 0.000 0.000 0.198 1005 E C -0.037 176.627 176.600 0.107 0.000 1.024 1005 E CA 0.040 56.541 56.400 0.169 0.000 0.861 1005 E CB -0.194 29.649 29.700 0.239 0.000 0.788 1005 E HN 0.203 nan 8.360 nan 0.000 0.521 1006 F N 2.419 122.332 119.950 -0.062 0.000 2.623 1006 F HA -0.082 4.445 4.527 0.000 0.000 0.383 1006 F C 0.717 176.328 175.800 -0.314 0.000 1.077 1006 F CA -0.245 57.531 58.000 -0.374 0.000 1.268 1006 F CB 0.342 39.147 39.000 -0.325 0.000 1.053 1006 F HN -0.137 nan 8.300 nan 0.000 0.571 1007 N N 5.298 123.400 118.700 -0.997 0.000 2.454 1007 N HA -0.001 4.739 4.740 0.000 0.000 0.285 1007 N C 0.708 175.932 175.510 -0.475 0.000 1.233 1007 N CA 0.671 53.346 53.050 -0.624 0.000 1.036 1007 N CB 0.517 38.637 38.487 -0.613 0.000 1.423 1007 N HN 0.776 nan 8.380 nan 0.000 0.495 1008 K N 2.690 123.038 120.400 -0.087 0.000 2.487 1008 K HA 0.075 4.395 4.320 0.000 0.000 0.192 1008 K C 1.581 178.224 176.600 0.071 0.000 1.027 1008 K CA 0.559 56.919 56.287 0.121 0.000 1.054 1008 K CB -0.336 32.270 32.500 0.177 0.000 0.824 1008 K HN 0.657 nan 8.250 nan 0.000 0.510 1009 I N -1.218 119.348 120.570 -0.008 0.000 3.300 1009 I HA 0.141 4.311 4.170 0.000 0.000 0.279 1009 I C 1.018 177.134 176.117 -0.003 0.000 1.172 1009 I CA 0.184 61.495 61.300 0.018 0.000 1.431 1009 I CB 0.946 38.954 38.000 0.013 0.000 1.240 1009 I HN 0.281 nan 8.210 nan 0.000 0.453 1010 E N 2.142 122.298 120.200 -0.073 0.000 3.037 1010 E HA 0.285 4.635 4.350 0.000 0.000 0.220 1010 E C -2.428 174.054 176.600 -0.196 0.000 1.142 1010 E CA -2.178 54.172 56.400 -0.084 0.000 0.888 1010 E CB 1.005 30.667 29.700 -0.064 0.000 1.329 1010 E HN -0.012 nan 8.360 nan 0.000 0.409 1011 P HA 0.064 nan 4.420 nan 0.000 0.267 1011 P C -2.453 174.686 177.300 -0.269 0.000 1.200 1011 P CA -0.824 62.058 63.100 -0.364 0.000 0.772 1011 P CB 0.138 31.843 31.700 0.007 0.000 0.855 1012 P HA 0.182 nan 4.420 nan 0.000 0.276 1012 P C -0.427 176.902 177.300 0.048 0.000 1.252 1012 P CA -0.344 62.690 63.100 -0.110 0.000 0.802 1012 P CB 0.698 32.353 31.700 -0.074 0.000 1.035 1013 L N 1.238 122.553 121.223 0.155 0.000 2.499 1013 L HA 0.164 4.504 4.340 0.000 0.000 0.273 1013 L C 0.784 177.798 176.870 0.240 0.000 1.195 1013 L CA 0.120 55.071 54.840 0.185 0.000 0.882 1013 L CB -0.358 41.887 42.059 0.309 0.000 1.133 1013 L HN 0.229 nan 8.230 nan 0.000 0.483 1014 I N 3.475 124.115 120.570 0.117 0.000 2.336 1014 I HA 0.234 4.404 4.170 0.000 0.000 0.292 1014 I C -0.621 175.535 176.117 0.065 0.000 0.991 1014 I CA -0.186 61.222 61.300 0.181 0.000 1.227 1014 I CB 1.070 39.155 38.000 0.142 0.000 1.366 1014 I HN 0.365 nan 8.210 nan 0.000 0.466 1015 F N 5.164 125.253 119.950 0.232 0.000 2.308 1015 F HA 0.330 4.857 4.527 0.000 0.000 0.370 1015 F C 0.773 176.676 175.800 0.173 0.000 1.100 1015 F CA -0.584 57.549 58.000 0.221 0.000 1.108 1015 F CB 0.739 39.833 39.000 0.157 0.000 1.293 1015 F HN 0.433 nan 8.300 nan 0.000 0.478 1016 E N 1.497 121.861 120.200 0.273 0.000 2.371 1016 E HA 0.219 4.569 4.350 0.000 0.000 0.257 1016 E C -0.282 176.441 176.600 0.205 0.000 1.134 1016 E CA -0.639 55.901 56.400 0.232 0.000 0.919 1016 E CB 1.006 30.807 29.700 0.169 0.000 1.025 1016 E HN 0.503 nan 8.360 nan 0.000 0.438 1017 C N 1.798 121.199 119.300 0.169 0.000 2.705 1017 C HA 0.131 4.591 4.460 0.000 0.000 0.382 1017 C C 0.627 175.686 174.990 0.115 0.000 1.322 1017 C CA -0.241 58.863 59.018 0.143 0.000 2.290 1017 C CB -0.846 26.971 27.740 0.128 0.000 2.650 1017 C HN 0.841 nan 8.230 nan 0.000 0.695 1018 N N -0.178 118.586 118.700 0.106 0.000 3.204 1018 N HA 0.254 4.994 4.740 0.000 0.000 0.285 1018 N C 0.196 175.733 175.510 0.045 0.000 1.536 1018 N CA -0.752 52.345 53.050 0.078 0.000 0.832 1018 N CB 0.361 38.908 38.487 0.100 0.000 1.645 1018 N HN 0.590 nan 8.380 nan 0.000 0.586 1019 Q N -1.181 118.630 119.800 0.018 0.000 2.437 1019 Q HA 0.045 4.385 4.340 0.000 0.000 0.210 1019 Q C 0.896 176.865 176.000 -0.052 0.000 0.972 1019 Q CA 1.666 57.459 55.803 -0.016 0.000 0.903 1019 Q CB -0.393 28.332 28.738 -0.022 0.000 0.967 1019 Q HN 0.681 nan 8.270 nan 0.000 0.486 1020 A N 0.577 123.355 122.820 -0.069 0.000 2.081 1020 A HA 0.120 4.440 4.320 0.000 0.000 0.214 1020 A C 1.034 178.493 177.584 -0.208 0.000 1.158 1020 A CA -0.047 51.848 52.037 -0.236 0.000 0.724 1020 A CB -0.140 18.636 19.000 -0.374 0.000 0.826 1020 A HN 0.455 nan 8.150 nan 0.000 0.463 1021 C N 1.149 120.460 119.300 0.019 0.000 2.679 1021 C HA 0.247 4.707 4.460 0.000 0.000 0.417 1021 C C 2.346 177.389 174.990 0.089 0.000 1.302 1021 C CA 0.474 59.571 59.018 0.131 0.000 1.973 1021 C CB 0.470 28.294 27.740 0.139 0.000 2.715 1021 C HN 0.689 nan 8.230 nan 0.000 0.628 1022 S N 0.367 116.146 115.700 0.131 0.000 2.489 1022 S HA -0.052 4.418 4.470 0.000 0.000 0.228 1022 S C 0.816 175.506 174.600 0.150 0.000 0.995 1022 S CA 0.406 58.673 58.200 0.112 0.000 0.934 1022 S CB -0.846 62.424 63.200 0.117 0.000 0.771 1022 S HN 0.937 nan 8.310 nan 0.000 0.522 1023 C N -0.173 119.226 119.300 0.166 0.000 2.633 1023 C HA 0.640 5.100 4.460 0.000 0.000 0.345 1023 C C 0.535 175.713 174.990 0.313 0.000 1.384 1023 C CA -1.698 57.466 59.018 0.243 0.000 2.418 1023 C CB -1.060 26.784 27.740 0.174 0.000 2.425 1023 C HN 0.536 nan 8.230 nan 0.000 0.705 1024 W N 0.167 121.479 121.300 0.021 0.000 2.215 1024 W HA 0.533 5.193 4.660 0.000 0.000 0.342 1024 W C 1.698 178.226 176.519 0.015 0.000 1.237 1024 W CA -0.460 56.894 57.345 0.015 0.000 1.283 1024 W CB 0.179 29.646 29.460 0.012 0.000 1.131 1024 W HN 0.761 nan 8.180 nan 0.000 0.606 1025 R N 2.061 122.661 120.500 0.166 0.000 2.200 1025 R HA -0.191 4.149 4.340 0.000 0.000 0.234 1025 R C 1.090 177.462 176.300 0.120 0.000 1.127 1025 R CA 1.868 58.026 56.100 0.096 0.000 0.989 1025 R CB -0.724 29.593 30.300 0.030 0.000 0.869 1025 R HN 0.514 nan 8.270 nan 0.000 0.459 1026 N N -0.515 118.296 118.700 0.186 0.000 2.279 1026 N HA -0.001 4.739 4.740 0.000 0.000 0.226 1026 N C 0.240 175.811 175.510 0.101 0.000 1.126 1026 N CA 0.162 53.287 53.050 0.126 0.000 0.846 1026 N CB -1.210 37.356 38.487 0.130 0.000 1.050 1026 N HN 0.324 nan 8.380 nan 0.000 0.502 1027 C N 0.397 119.769 119.300 0.120 0.000 2.779 1027 C HA 0.309 4.769 4.460 0.000 0.000 0.334 1027 C C 1.518 176.549 174.990 0.069 0.000 1.406 1027 C CA -0.630 58.443 59.018 0.091 0.000 2.281 1027 C CB 0.701 28.507 27.740 0.111 0.000 2.437 1027 C HN 0.286 nan 8.230 nan 0.000 0.748 1028 K N 0.767 121.211 120.400 0.073 0.000 2.444 1028 K HA 0.017 4.337 4.320 0.000 0.000 0.193 1028 K C 0.453 177.140 176.600 0.144 0.000 1.024 1028 K CA 0.573 56.909 56.287 0.082 0.000 1.077 1028 K CB -0.501 32.050 32.500 0.085 0.000 0.833 1028 K HN 0.712 nan 8.250 nan 0.000 0.517 1029 N N 1.341 120.135 118.700 0.158 0.000 2.671 1029 N HA 0.084 4.824 4.740 0.000 0.000 0.303 1029 N C -0.507 175.113 175.510 0.183 0.000 1.351 1029 N CA -0.055 53.150 53.050 0.258 0.000 0.991 1029 N CB 0.135 38.748 38.487 0.210 0.000 1.307 1029 N HN -0.037 nan 8.380 nan 0.000 0.512 1030 R N -0.492 120.034 120.500 0.043 0.000 2.559 1030 R HA 0.193 4.533 4.340 0.000 0.000 0.448 1030 R C 0.578 176.776 176.300 -0.170 0.000 0.953 1030 R CA -0.012 56.072 56.100 -0.026 0.000 1.086 1030 R CB 0.360 30.663 30.300 0.006 0.000 1.491 1030 R HN 0.009 nan 8.270 nan 0.000 0.597 1031 V N -0.064 119.625 119.914 -0.376 0.000 2.244 1031 V HA -0.219 3.901 4.120 0.000 0.000 0.244 1031 V C 2.086 177.866 176.094 -0.524 0.000 1.042 1031 V CA 1.877 63.881 62.300 -0.493 0.000 1.006 1031 V CB -0.060 31.234 31.823 -0.882 0.000 0.641 1031 V HN 0.150 nan 8.190 nan 0.000 0.446 1032 V N 1.167 120.739 119.914 -0.569 0.000 2.427 1032 V HA -0.285 3.835 4.120 0.000 0.000 0.248 1032 V C 2.579 178.360 176.094 -0.523 0.000 1.051 1032 V CA 2.200 63.944 62.300 -0.927 0.000 1.048 1032 V CB -0.974 30.485 31.823 -0.606 0.000 0.666 1032 V HN 0.822 nan 8.190 nan 0.000 0.456 1033 Q N -0.007 119.631 119.800 -0.271 0.000 2.364 1033 Q HA -0.122 4.218 4.340 0.000 0.000 0.207 1033 Q C 1.837 177.773 176.000 -0.107 0.000 0.970 1033 Q CA 1.802 57.518 55.803 -0.145 0.000 0.888 1033 Q CB -0.377 28.314 28.738 -0.078 0.000 0.951 1033 Q HN 0.547 nan 8.270 nan 0.000 0.469 1034 S N 0.194 115.815 115.700 -0.132 0.000 2.558 1034 S HA 0.304 4.774 4.470 0.000 0.000 0.217 1034 S C 0.837 175.432 174.600 -0.009 0.000 0.975 1034 S CA 0.284 58.449 58.200 -0.060 0.000 0.912 1034 S CB 0.262 63.429 63.200 -0.056 0.000 0.776 1034 S HN 0.804 nan 8.310 nan 0.000 0.526 1035 G N 1.737 110.533 108.800 -0.006 0.000 2.632 1035 G HA2 -0.226 3.734 3.960 0.000 0.000 0.224 1035 G HA3 -0.226 3.734 3.960 0.000 0.000 0.224 1035 G C -0.452 174.639 174.900 0.319 0.000 1.341 1035 G CA -0.695 44.506 45.100 0.167 0.000 0.880 1035 G HN 0.331 nan 8.290 nan 0.000 0.566 1036 I N 1.508 122.217 120.570 0.233 0.000 2.496 1036 I HA 0.222 4.392 4.170 0.000 0.000 0.285 1036 I C 1.214 177.385 176.117 0.090 0.000 1.080 1036 I CA -0.101 61.278 61.300 0.132 0.000 1.404 1036 I CB 1.136 39.171 38.000 0.057 0.000 1.403 1036 I HN 0.484 nan 8.210 nan 0.000 0.539 1037 K N 4.740 125.179 120.400 0.065 0.000 2.474 1037 K HA 0.165 4.485 4.320 0.000 0.000 0.204 1037 K C 0.171 176.781 176.600 0.017 0.000 1.220 1037 K CA 0.315 56.629 56.287 0.046 0.000 0.966 1037 K CB 0.525 33.062 32.500 0.062 0.000 1.049 1037 K HN 0.561 nan 8.250 nan 0.000 0.554 1038 V N 0.509 120.419 119.914 -0.008 0.000 2.953 1038 V HA 0.384 4.505 4.120 0.000 0.000 0.304 1038 V C -0.099 175.987 176.094 -0.014 0.000 1.073 1038 V CA -0.909 61.382 62.300 -0.015 0.000 1.064 1038 V CB 0.772 32.575 31.823 -0.034 0.000 1.047 1038 V HN 0.048 nan 8.190 nan 0.000 0.478 1039 R N 3.388 123.882 120.500 -0.011 0.000 2.216 1039 R HA 0.634 4.974 4.340 0.000 0.000 0.332 1039 R C -0.698 175.595 176.300 -0.012 0.000 1.056 1039 R CA -0.233 55.861 56.100 -0.009 0.000 0.901 1039 R CB 0.631 30.926 30.300 -0.009 0.000 1.039 1039 R HN 0.698 nan 8.270 nan 0.000 0.456 1040 L N 1.849 123.070 121.223 -0.004 0.000 2.303 1040 L HA 0.519 4.859 4.340 0.000 0.000 0.266 1040 L C -0.249 176.631 176.870 0.016 0.000 1.011 1040 L CA -0.920 53.925 54.840 0.008 0.000 0.818 1040 L CB 1.942 44.014 42.059 0.020 0.000 1.326 1040 L HN 0.513 nan 8.230 nan 0.000 0.435 1041 Q N 1.650 121.471 119.800 0.036 0.000 2.284 1041 Q HA 0.372 4.712 4.340 0.000 0.000 0.269 1041 Q C -1.858 174.222 176.000 0.132 0.000 1.026 1041 Q CA -0.855 54.980 55.803 0.053 0.000 0.831 1041 Q CB 2.805 31.556 28.738 0.022 0.000 1.322 1041 Q HN 0.486 nan 8.270 nan 0.000 0.419 1042 L N 5.715 126.991 121.223 0.088 0.000 2.319 1042 L HA 0.441 4.781 4.340 0.000 0.000 0.280 1042 L C -1.446 175.566 176.870 0.236 0.000 1.099 1042 L CA 0.196 55.076 54.840 0.066 0.000 0.828 1042 L CB 0.171 42.097 42.059 -0.222 0.000 1.150 1042 L HN 0.610 nan 8.230 nan 0.000 0.442 1043 Y N 2.731 123.126 120.300 0.160 0.000 2.615 1043 Y HA 0.714 5.264 4.550 0.000 0.000 0.341 1043 Y C -0.798 175.278 175.900 0.292 0.000 1.089 1043 Y CA -1.571 56.668 58.100 0.231 0.000 1.049 1043 Y CB 0.913 39.435 38.460 0.104 0.000 1.296 1043 Y HN 0.562 nan 8.280 nan 0.000 0.470 1044 R N 2.478 122.936 120.500 -0.070 0.000 2.216 1044 R HA 0.340 4.680 4.340 0.000 0.000 0.332 1044 R C -0.250 175.771 176.300 -0.465 0.000 1.056 1044 R CA 0.102 55.898 56.100 -0.507 0.000 0.901 1044 R CB 0.366 30.333 30.300 -0.554 0.000 1.039 1044 R HN 0.927 nan 8.270 nan 0.000 0.456 1045 T N 0.824 115.034 114.554 -0.574 0.000 2.788 1045 T HA 0.367 4.717 4.350 0.000 0.000 0.287 1045 T C 1.313 175.901 174.700 -0.187 0.000 1.007 1045 T CA -0.193 61.706 62.100 -0.336 0.000 1.005 1045 T CB 1.494 70.191 68.868 -0.284 0.000 1.012 1045 T HN 0.523 nan 8.240 nan 0.000 0.530 1046 A N 1.021 123.793 122.820 -0.080 0.000 1.929 1046 A HA 0.092 4.412 4.320 0.000 0.000 0.216 1046 A C 2.023 179.559 177.584 -0.080 0.000 1.176 1046 A CA 0.912 52.910 52.037 -0.065 0.000 0.628 1046 A CB -0.373 18.615 19.000 -0.020 0.000 0.816 1046 A HN 0.886 nan 8.150 nan 0.000 0.444 1047 K N -2.357 118.000 120.400 -0.071 0.000 2.517 1047 K HA 0.413 4.733 4.320 0.000 0.000 0.210 1047 K C 0.441 177.003 176.600 -0.062 0.000 1.166 1047 K CA 0.002 56.256 56.287 -0.054 0.000 1.030 1047 K CB 0.716 33.206 32.500 -0.018 0.000 0.974 1047 K HN 0.321 nan 8.250 nan 0.000 0.585 1048 M N 0.484 120.029 119.600 -0.092 0.000 2.416 1048 M HA 0.164 4.644 4.480 0.000 0.000 0.337 1048 M C 0.457 176.689 176.300 -0.114 0.000 1.074 1048 M CA 0.007 55.261 55.300 -0.076 0.000 0.968 1048 M CB 1.457 34.038 32.600 -0.033 0.000 1.472 1048 M HN 0.354 nan 8.290 nan 0.000 0.539 1049 G N 1.081 109.765 108.800 -0.194 0.000 2.498 1049 G HA2 -0.263 3.697 3.960 0.000 0.000 0.245 1049 G HA3 -0.263 3.697 3.960 0.000 0.000 0.245 1049 G C -0.995 173.684 174.900 -0.370 0.000 1.204 1049 G CA -0.548 44.387 45.100 -0.274 0.000 0.933 1049 G HN 0.468 nan 8.290 nan 0.000 0.574 1050 W N 1.122 122.379 121.300 -0.072 0.000 2.251 1050 W HA 0.559 5.219 4.660 0.000 0.000 0.329 1050 W C 0.844 177.280 176.519 -0.138 0.000 1.234 1050 W CA 0.629 57.879 57.345 -0.158 0.000 1.228 1050 W CB 1.340 30.712 29.460 -0.147 0.000 1.135 1050 W HN 0.982 nan 8.180 nan 0.000 0.576 1051 G N -0.016 108.748 108.800 -0.060 0.000 2.725 1051 G HA2 0.672 4.632 3.960 0.000 0.000 0.288 1051 G HA3 0.672 4.632 3.960 0.000 0.000 0.288 1051 G C -2.051 172.957 174.900 0.181 0.000 1.399 1051 G CA -0.882 44.212 45.100 -0.010 0.000 0.859 1051 G HN 0.291 nan 8.290 nan 0.000 0.479 1052 V N 0.433 120.535 119.914 0.313 0.000 2.540 1052 V HA 0.736 4.856 4.120 0.000 0.000 0.302 1052 V C 0.024 176.302 176.094 0.306 0.000 1.035 1052 V CA -0.812 61.679 62.300 0.319 0.000 0.873 1052 V CB 1.377 33.321 31.823 0.203 0.000 0.992 1052 V HN 1.048 nan 8.190 nan 0.000 0.428 1053 R N 3.333 123.949 120.500 0.193 0.000 2.867 1053 R HA 0.925 5.265 4.340 0.000 0.000 0.268 1053 R C -0.607 175.676 176.300 -0.029 0.000 1.014 1053 R CA -0.753 55.350 56.100 0.005 0.000 0.946 1053 R CB 2.095 32.221 30.300 -0.290 0.000 1.208 1053 R HN 0.689 nan 8.270 nan 0.000 0.477 1054 A N 2.051 124.845 122.820 -0.043 0.000 2.363 1054 A HA 0.343 4.663 4.320 0.000 0.000 0.270 1054 A C 0.439 177.990 177.584 -0.054 0.000 1.121 1054 A CA -0.755 51.260 52.037 -0.037 0.000 0.800 1054 A CB 0.217 19.202 19.000 -0.025 0.000 1.052 1054 A HN 0.778 nan 8.150 nan 0.000 0.493 1055 L N 1.141 122.341 121.223 -0.039 0.000 2.667 1055 L HA 0.163 4.503 4.340 0.000 0.000 0.232 1055 L C 0.738 177.592 176.870 -0.027 0.000 1.138 1055 L CA 0.176 54.993 54.840 -0.039 0.000 0.921 1055 L CB -0.480 41.560 42.059 -0.030 0.000 1.180 1055 L HN 0.966 nan 8.230 nan 0.000 0.487 1056 Q N -2.410 117.377 119.800 -0.022 0.000 2.534 1056 Q HA 0.351 4.691 4.340 0.000 0.000 0.290 1056 Q C -0.921 175.074 176.000 -0.009 0.000 0.991 1056 Q CA -0.836 54.959 55.803 -0.013 0.000 0.783 1056 Q CB 1.204 29.938 28.738 -0.007 0.000 1.470 1056 Q HN -0.194 nan 8.270 nan 0.000 0.406 1057 T N 1.576 116.128 114.554 -0.002 0.000 2.901 1057 T HA 0.401 4.751 4.350 0.000 0.000 0.301 1057 T C -0.259 174.447 174.700 0.010 0.000 1.012 1057 T CA 0.162 62.265 62.100 0.004 0.000 1.135 1057 T CB -0.059 68.814 68.868 0.007 0.000 0.936 1057 T HN 0.353 nan 8.240 nan 0.000 0.539 1058 I N 5.622 126.201 120.570 0.016 0.000 2.468 1058 I HA 0.295 4.465 4.170 0.000 0.000 0.284 1058 I C -2.390 173.751 176.117 0.039 0.000 1.038 1058 I CA -2.572 58.743 61.300 0.025 0.000 1.083 1058 I CB 2.127 40.138 38.000 0.018 0.000 1.223 1058 I HN 0.348 nan 8.210 nan 0.000 0.443 1059 P HA -0.011 nan 4.420 nan 0.000 0.269 1059 P C -0.543 176.802 177.300 0.075 0.000 1.215 1059 P CA -0.273 62.862 63.100 0.057 0.000 0.780 1059 P CB 0.482 32.218 31.700 0.060 0.000 0.898 1060 Q N 1.418 121.263 119.800 0.075 0.000 2.310 1060 Q HA 0.124 4.464 4.340 0.000 0.000 0.315 1060 Q C 1.116 177.180 176.000 0.107 0.000 1.081 1060 Q CA 1.450 57.306 55.803 0.088 0.000 0.981 1060 Q CB -0.594 28.191 28.738 0.078 0.000 1.184 1060 Q HN 0.824 nan 8.270 nan 0.000 0.389 1061 G N 2.533 111.410 108.800 0.128 0.000 2.176 1061 G HA2 -0.244 3.717 3.960 0.000 0.000 0.253 1061 G HA3 -0.244 3.717 3.960 0.000 0.000 0.253 1061 G C 0.055 175.133 174.900 0.298 0.000 0.979 1061 G CA 0.238 45.419 45.100 0.136 0.000 0.641 1061 G HN 0.658 nan 8.290 nan 0.000 0.530 1062 T N 1.369 116.083 114.554 0.267 0.000 2.851 1062 T HA 0.440 4.790 4.350 0.000 0.000 0.298 1062 T C 0.083 174.957 174.700 0.290 0.000 0.977 1062 T CA -0.158 62.097 62.100 0.258 0.000 1.126 1062 T CB 0.999 69.943 68.868 0.127 0.000 0.916 1062 T HN 0.508 nan 8.240 nan 0.000 0.529 1063 F N 4.977 124.964 119.950 0.061 0.000 2.538 1063 F HA 0.198 4.725 4.527 0.000 0.000 0.371 1063 F C 0.533 176.201 175.800 -0.220 0.000 1.087 1063 F CA -0.681 57.066 58.000 -0.422 0.000 1.250 1063 F CB 0.139 38.852 39.000 -0.479 0.000 1.110 1063 F HN 0.383 nan 8.300 nan 0.000 0.570 1064 I N 4.686 124.606 120.570 -1.084 0.000 2.962 1064 I HA 0.115 4.285 4.170 0.000 0.000 0.246 1064 I C 0.634 176.136 176.117 -1.026 0.000 1.091 1064 I CA 0.897 61.763 61.300 -0.723 0.000 1.469 1064 I CB -0.832 36.973 38.000 -0.324 0.000 1.324 1064 I HN 0.739 nan 8.210 nan 0.000 0.461 1065 C N -0.680 117.955 119.300 -1.109 0.000 3.275 1065 C HA 0.580 5.040 4.460 0.000 0.000 0.340 1065 C C -0.384 174.503 174.990 -0.170 0.000 1.366 1065 C CA -1.003 57.658 59.018 -0.594 0.000 1.227 1065 C CB 1.710 29.354 27.740 -0.160 0.000 1.512 1065 C HN 0.481 nan 8.230 nan 0.000 0.461 1066 E N -0.062 120.186 120.200 0.079 0.000 2.242 1066 E HA 0.414 4.764 4.350 0.000 0.000 0.275 1066 E C -1.578 175.008 176.600 -0.024 0.000 1.002 1066 E CA -0.471 55.951 56.400 0.036 0.000 0.841 1066 E CB 1.098 30.841 29.700 0.071 0.000 1.109 1066 E HN 0.704 nan 8.360 nan 0.000 0.394 1067 Y N 4.061 124.177 120.300 -0.307 0.000 2.539 1067 Y HA 0.268 4.819 4.550 0.000 0.000 0.352 1067 Y C -1.017 174.770 175.900 -0.188 0.000 1.004 1067 Y CA -0.130 57.832 58.100 -0.230 0.000 1.278 1067 Y CB 0.453 38.603 38.460 -0.518 0.000 1.136 1067 Y HN 0.202 nan 8.280 nan 0.000 0.528 1068 V N 5.777 125.524 119.914 -0.278 0.000 2.628 1068 V HA 0.897 5.017 4.120 0.000 0.000 0.306 1068 V C 0.232 176.202 176.094 -0.205 0.000 1.045 1068 V CA 0.121 62.319 62.300 -0.171 0.000 0.905 1068 V CB 1.323 33.046 31.823 -0.165 0.000 0.997 1068 V HN 0.957 nan 8.190 nan 0.000 0.436 1069 G N 2.990 111.757 108.800 -0.056 0.000 2.450 1069 G HA2 0.336 4.296 3.960 0.000 0.000 0.273 1069 G HA3 0.336 4.296 3.960 0.000 0.000 0.273 1069 G C -1.376 173.558 174.900 0.056 0.000 1.221 1069 G CA -0.477 44.627 45.100 0.006 0.000 0.900 1069 G HN 0.612 nan 8.290 nan 0.000 0.483 1070 E N 0.401 120.676 120.200 0.124 0.000 2.167 1070 E HA 0.458 4.808 4.350 0.000 0.000 0.284 1070 E C -0.397 176.282 176.600 0.132 0.000 1.016 1070 E CA -0.455 56.005 56.400 0.100 0.000 0.817 1070 E CB 0.721 30.537 29.700 0.194 0.000 1.080 1070 E HN 0.328 nan 8.360 nan 0.000 0.397 1071 L N 6.988 128.269 121.223 0.097 0.000 2.361 1071 L HA 0.301 4.641 4.340 0.000 0.000 0.278 1071 L C 0.290 177.283 176.870 0.205 0.000 1.113 1071 L CA -0.046 54.895 54.840 0.169 0.000 0.849 1071 L CB 0.017 42.154 42.059 0.130 0.000 1.155 1071 L HN 0.506 nan 8.230 nan 0.000 0.452 1072 I N -0.279 120.458 120.570 0.278 0.000 2.969 1072 I HA 0.608 4.778 4.170 0.000 0.000 0.307 1072 I C 0.112 176.438 176.117 0.348 0.000 1.149 1072 I CA -0.797 60.666 61.300 0.272 0.000 1.008 1072 I CB 2.296 40.411 38.000 0.192 0.000 1.232 1072 I HN 0.538 nan 8.210 nan 0.000 0.435 1073 S N 1.211 117.068 115.700 0.261 0.000 2.593 1073 S HA 0.086 4.556 4.470 0.000 0.000 0.269 1073 S C 0.773 175.358 174.600 -0.025 0.000 1.334 1073 S CA 0.195 58.417 58.200 0.037 0.000 1.015 1073 S CB 1.033 64.228 63.200 -0.009 0.000 0.912 1073 S HN 0.839 nan 8.310 nan 0.000 0.541 1074 D N 2.309 122.622 120.400 -0.146 0.000 2.149 1074 D HA -0.224 4.416 4.640 0.000 0.000 0.194 1074 D C 1.894 178.167 176.300 -0.044 0.000 1.001 1074 D CA 1.817 55.764 54.000 -0.088 0.000 0.849 1074 D CB -1.107 39.616 40.800 -0.127 0.000 0.939 1074 D HN 0.669 nan 8.370 nan 0.000 0.449 1075 A N 0.501 123.292 122.820 -0.049 0.000 1.902 1075 A HA -0.203 4.117 4.320 0.000 0.000 0.217 1075 A C 2.227 179.817 177.584 0.011 0.000 1.181 1075 A CA 2.013 54.039 52.037 -0.018 0.000 0.623 1075 A CB -0.800 18.189 19.000 -0.019 0.000 0.818 1075 A HN 0.273 nan 8.150 nan 0.000 0.443 1076 E N 0.408 120.626 120.200 0.030 0.000 2.077 1076 E HA -0.071 4.279 4.350 0.000 0.000 0.193 1076 E C 1.974 178.612 176.600 0.063 0.000 0.989 1076 E CA 1.577 58.012 56.400 0.057 0.000 0.800 1076 E CB -0.511 29.240 29.700 0.086 0.000 0.746 1076 E HN 0.462 nan 8.360 nan 0.000 0.452 1077 A N 0.632 123.487 122.820 0.058 0.000 1.940 1077 A HA -0.222 4.098 4.320 0.000 0.000 0.219 1077 A C 1.921 179.527 177.584 0.036 0.000 1.176 1077 A CA 1.970 54.041 52.037 0.057 0.000 0.631 1077 A CB -0.754 18.273 19.000 0.045 0.000 0.814 1077 A HN 0.283 nan 8.150 nan 0.000 0.446 1078 D N -0.476 119.935 120.400 0.020 0.000 2.097 1078 D HA -0.130 4.510 4.640 0.000 0.000 0.195 1078 D C 2.196 178.508 176.300 0.019 0.000 0.989 1078 D CA 1.909 55.915 54.000 0.011 0.000 0.827 1078 D CB -0.425 40.375 40.800 0.001 0.000 0.966 1078 D HN 0.444 nan 8.370 nan 0.000 0.456 1079 V N -1.023 118.908 119.914 0.029 0.000 2.759 1079 V HA -0.018 4.102 4.120 0.000 0.000 0.256 1079 V C 0.838 176.959 176.094 0.045 0.000 1.080 1079 V CA 0.671 62.990 62.300 0.032 0.000 1.101 1079 V CB -0.458 31.385 31.823 0.034 0.000 0.698 1079 V HN -0.026 nan 8.190 nan 0.000 0.477 1080 R N 0.499 121.035 120.500 0.060 0.000 2.438 1080 R HA 0.446 4.787 4.340 0.000 0.000 0.287 1080 R C 1.771 178.109 176.300 0.064 0.000 1.077 1080 R CA 0.590 56.742 56.100 0.086 0.000 1.034 1080 R CB 1.009 31.384 30.300 0.125 0.000 0.993 1080 R HN 0.579 nan 8.270 nan 0.000 0.459 1081 E N 2.238 122.481 120.200 0.072 0.000 2.051 1081 E HA -0.157 4.193 4.350 0.000 0.000 0.192 1081 E C 0.356 176.971 176.600 0.026 0.000 0.991 1081 E CA 1.417 57.843 56.400 0.043 0.000 0.799 1081 E CB -0.118 nan 29.700 nan 0.000 0.748 1081 E HN 0.581 nan 8.360 nan 0.000 0.449 1082 D N 0.369 120.799 120.400 0.050 0.000 2.274 1082 D HA 0.213 4.854 4.640 0.000 0.000 0.239 1082 D C -0.709 175.615 176.300 0.039 0.000 1.104 1082 D CA -0.142 53.875 54.000 0.029 0.000 0.840 1082 D CB 1.373 42.190 40.800 0.028 0.000 1.100 1082 D HN 0.320 nan 8.370 nan 0.000 0.477 1083 D N 0.729 121.133 120.400 0.007 0.000 2.440 1083 D HA 0.027 4.667 4.640 0.000 0.000 0.216 1083 D C 0.646 176.947 176.300 0.000 0.000 1.150 1083 D CA -0.193 53.815 54.000 0.012 0.000 0.832 1083 D CB 0.106 40.895 40.800 -0.017 0.000 0.992 1083 D HN 0.049 nan 8.370 nan 0.000 0.502 1084 S N -0.531 115.137 115.700 -0.054 0.000 2.515 1084 S HA -0.025 4.445 4.470 0.000 0.000 0.231 1084 S C 0.039 174.343 174.600 -0.494 0.000 0.987 1084 S CA 0.319 58.377 58.200 -0.236 0.000 0.936 1084 S CB -0.294 62.660 63.200 -0.411 0.000 0.766 1084 S HN 0.402 nan 8.310 nan 0.000 0.528 1085 Y N 0.446 120.753 120.300 0.011 0.000 2.698 1085 Y HA 0.477 5.027 4.550 0.000 0.000 0.261 1085 Y C -0.165 175.825 175.900 0.150 0.000 1.104 1085 Y CA -0.506 57.624 58.100 0.051 0.000 1.145 1085 Y CB 0.185 38.612 38.460 -0.053 0.000 1.191 1085 Y HN 0.048 nan 8.280 nan 0.000 0.564 1086 L N 0.780 122.095 121.223 0.153 0.000 2.295 1086 L HA 0.395 4.735 4.340 0.000 0.000 0.285 1086 L C -1.117 175.756 176.870 0.004 0.000 1.035 1086 L CA -0.600 54.313 54.840 0.123 0.000 0.806 1086 L CB 1.404 43.497 42.059 0.058 0.000 1.214 1086 L HN 0.147 nan 8.230 nan 0.000 0.426 1087 F N 2.177 122.041 119.950 -0.143 0.000 2.460 1087 F HA 0.286 4.813 4.527 0.000 0.000 0.341 1087 F C -0.003 175.715 175.800 -0.138 0.000 1.130 1087 F CA -0.793 57.022 58.000 -0.308 0.000 0.962 1087 F CB 1.247 39.772 39.000 -0.792 0.000 1.171 1087 F HN 0.437 nan 8.300 nan 0.000 0.436 1088 D N 5.698 125.999 120.400 -0.165 0.000 2.417 1088 D HA 0.176 4.816 4.640 0.000 0.000 0.250 1088 D C -0.299 176.086 176.300 0.142 0.000 1.166 1088 D CA 0.401 54.390 54.000 -0.018 0.000 0.881 1088 D CB 0.884 41.618 40.800 -0.111 0.000 1.164 1088 D HN 0.423 nan 8.370 nan 0.000 0.467 1089 L N 3.400 124.715 121.223 0.152 0.000 2.395 1089 L HA 0.170 4.510 4.340 0.000 0.000 0.268 1089 L C -0.034 176.883 176.870 0.078 0.000 1.223 1089 L CA -0.416 54.506 54.840 0.136 0.000 1.093 1089 L CB -0.293 41.834 42.059 0.113 0.000 1.349 1089 L HN 0.363 nan 8.230 nan 0.000 0.427 1090 D N 0.929 121.375 120.400 0.075 0.000 2.941 1090 D HA -0.039 4.601 4.640 0.000 0.000 0.236 1090 D C 0.484 176.809 176.300 0.043 0.000 1.147 1090 D CA 0.043 54.066 54.000 0.038 0.000 0.975 1090 D CB -0.626 40.191 40.800 0.028 0.000 1.162 1090 D HN 0.373 nan 8.370 nan 0.000 0.444 1091 N N 1.281 120.008 118.700 0.045 0.000 2.223 1091 N HA -0.124 4.616 4.740 0.000 0.000 0.271 1091 N C 0.942 176.469 175.510 0.028 0.000 1.315 1091 N CA 0.374 53.451 53.050 0.046 0.000 0.835 1091 N CB 0.685 39.191 38.487 0.031 0.000 1.066 1091 N HN 0.283 nan 8.380 nan 0.000 0.486 1092 K N 1.127 121.548 120.400 0.036 0.000 2.228 1092 K HA -0.062 4.258 4.320 0.000 0.000 0.202 1092 K C 0.071 176.681 176.600 0.017 0.000 1.051 1092 K CA 0.873 57.175 56.287 0.025 0.000 0.960 1092 K CB 0.138 32.656 32.500 0.031 0.000 0.743 1092 K HN 0.642 nan 8.250 nan 0.000 0.458 1093 D N -1.466 118.946 120.400 0.021 0.000 2.652 1093 D HA 0.409 5.049 4.640 0.000 0.000 0.285 1093 D C 0.451 176.758 176.300 0.012 0.000 1.173 1093 D CA -0.194 53.813 54.000 0.013 0.000 0.981 1093 D CB 0.622 41.431 40.800 0.016 0.000 1.440 1093 D HN 0.081 nan 8.370 nan 0.000 0.485 1094 G N 0.152 108.956 108.800 0.006 0.000 2.698 1094 G HA2 -0.194 3.767 3.960 0.000 0.000 0.233 1094 G HA3 -0.194 3.767 3.960 0.000 0.000 0.233 1094 G C -0.627 174.259 174.900 -0.023 0.000 1.352 1094 G CA -0.251 44.852 45.100 0.006 0.000 0.879 1094 G HN 0.750 nan 8.290 nan 0.000 0.567 1095 E N -0.799 119.389 120.200 -0.020 0.000 2.415 1095 E HA 0.350 4.700 4.350 0.000 0.000 0.263 1095 E C 0.175 176.654 176.600 -0.202 0.000 0.995 1095 E CA -0.078 56.254 56.400 -0.113 0.000 0.915 1095 E CB 1.079 30.773 29.700 -0.009 0.000 0.951 1095 E HN 0.483 nan 8.360 nan 0.000 0.449 1096 V N 4.819 124.521 119.914 -0.352 0.000 2.370 1096 V HA 0.251 4.371 4.120 0.000 0.000 0.283 1096 V C -0.756 175.032 176.094 -0.508 0.000 1.023 1096 V CA -0.547 61.582 62.300 -0.284 0.000 0.857 1096 V CB -0.095 31.631 31.823 -0.161 0.000 0.985 1096 V HN 0.536 nan 8.190 nan 0.000 0.443 1097 Y N 2.376 122.610 120.300 -0.110 0.000 2.587 1097 Y HA 0.755 5.305 4.550 0.000 0.000 0.337 1097 Y C 0.351 176.259 175.900 0.012 0.000 1.065 1097 Y CA -0.624 57.440 58.100 -0.059 0.000 1.126 1097 Y CB 1.950 40.318 38.460 -0.152 0.000 1.279 1097 Y HN 0.587 nan 8.280 nan 0.000 0.489 1098 C N 1.366 120.809 119.300 0.238 0.000 2.994 1098 C HA 0.623 5.083 4.460 0.000 0.000 0.304 1098 C C -0.565 174.566 174.990 0.235 0.000 1.273 1098 C CA -1.178 57.955 59.018 0.191 0.000 1.537 1098 C CB 1.501 29.321 27.740 0.134 0.000 2.001 1098 C HN 0.586 nan 8.230 nan 0.000 0.471 1099 I N 2.124 122.839 120.570 0.242 0.000 2.330 1099 I HA 0.243 4.413 4.170 0.000 0.000 0.289 1099 I C -0.698 175.604 176.117 0.310 0.000 1.001 1099 I CA 0.332 61.796 61.300 0.273 0.000 1.193 1099 I CB 0.814 39.001 38.000 0.311 0.000 1.345 1099 I HN 0.579 nan 8.210 nan 0.000 0.461 1100 D N 5.696 126.251 120.400 0.259 0.000 2.329 1100 D HA 0.393 5.033 4.640 0.000 0.000 0.232 1100 D C 0.450 176.878 176.300 0.214 0.000 1.088 1100 D CA -0.316 53.833 54.000 0.248 0.000 0.835 1100 D CB 1.902 42.834 40.800 0.219 0.000 1.078 1100 D HN 0.613 nan 8.370 nan 0.000 0.495 1101 A N 4.265 127.207 122.820 0.203 0.000 2.379 1101 A HA 0.057 4.377 4.320 0.000 0.000 0.236 1101 A C 1.862 179.286 177.584 -0.265 0.000 1.272 1101 A CA -0.083 51.938 52.037 -0.026 0.000 0.886 1101 A CB -0.085 18.819 19.000 -0.161 0.000 0.962 1101 A HN 0.441 nan 8.150 nan 0.000 0.504 1102 R N -0.317 120.055 120.500 -0.213 0.000 2.070 1102 R HA -0.134 4.206 4.340 0.000 0.000 0.233 1102 R C 1.081 176.981 176.300 -0.666 0.000 1.137 1102 R CA 2.300 58.054 56.100 -0.577 0.000 0.945 1102 R CB -0.758 29.238 30.300 -0.507 0.000 0.845 1102 R HN 0.517 nan 8.270 nan 0.000 0.430 1103 Y N -2.203 118.016 120.300 -0.134 0.000 2.389 1103 Y HA 0.248 4.798 4.550 0.000 0.000 0.292 1103 Y C -0.005 175.620 175.900 -0.459 0.000 1.117 1103 Y CA 0.257 58.197 58.100 -0.267 0.000 1.195 1103 Y CB 0.246 38.565 38.460 -0.236 0.000 1.076 1103 Y HN -0.088 nan 8.280 nan 0.000 0.548 1104 Y N -0.374 119.972 120.300 0.076 0.000 2.373 1104 Y HA 0.662 5.212 4.550 0.000 0.000 0.336 1104 Y C 0.391 176.236 175.900 -0.093 0.000 0.979 1104 Y CA -1.208 56.893 58.100 0.001 0.000 1.080 1104 Y CB 2.085 40.542 38.460 -0.005 0.000 1.190 1104 Y HN -0.034 nan 8.280 nan 0.000 0.446 1105 G N 2.069 110.858 108.800 -0.018 0.000 2.523 1105 G HA2 0.355 4.315 3.960 0.000 0.000 0.291 1105 G HA3 0.355 4.315 3.960 0.000 0.000 0.291 1105 G C -1.722 172.890 174.900 -0.480 0.000 1.450 1105 G CA -1.063 43.884 45.100 -0.255 0.000 0.790 1105 G HN 0.582 nan 8.290 nan 0.000 0.496 1106 N N -1.221 117.123 118.700 -0.593 0.000 2.879 1106 N HA 0.388 5.128 4.740 0.000 0.000 0.329 1106 N C 1.265 176.562 175.510 -0.355 0.000 1.337 1106 N CA -0.731 51.812 53.050 -0.845 0.000 0.844 1106 N CB 0.587 38.781 38.487 -0.488 0.000 1.236 1106 N HN 0.494 nan 8.380 nan 0.000 0.601 1107 I N 0.534 121.126 120.570 0.038 0.000 2.423 1107 I HA -0.164 4.006 4.170 0.000 0.000 0.254 1107 I C 1.668 177.866 176.117 0.134 0.000 1.151 1107 I CA 1.336 62.797 61.300 0.268 0.000 1.421 1107 I CB -0.879 37.292 38.000 0.285 0.000 1.079 1107 I HN 0.531 nan 8.210 nan 0.000 0.431 1108 S N 1.004 116.686 115.700 -0.030 0.000 2.419 1108 S HA -0.202 4.268 4.470 0.000 0.000 0.233 1108 S C 1.917 176.475 174.600 -0.069 0.000 1.016 1108 S CA 1.286 59.477 58.200 -0.015 0.000 0.974 1108 S CB -0.509 62.693 63.200 0.004 0.000 0.786 1108 S HN 0.654 nan 8.310 nan 0.000 0.492 1109 R N 0.102 120.400 120.500 -0.338 0.000 2.237 1109 R HA -0.008 4.332 4.340 0.000 0.000 0.219 1109 R C 0.763 176.935 176.300 -0.213 0.000 1.080 1109 R CA 1.228 57.127 56.100 -0.335 0.000 0.995 1109 R CB -0.544 29.318 30.300 -0.730 0.000 0.875 1109 R HN 0.355 nan 8.270 nan 0.000 0.462 1110 F N 1.163 121.156 119.950 0.073 0.000 2.727 1110 F HA 0.370 4.897 4.527 0.000 0.000 0.302 1110 F C 0.648 176.542 175.800 0.156 0.000 1.097 1110 F CA -0.667 57.404 58.000 0.119 0.000 1.330 1110 F CB 0.281 39.310 39.000 0.048 0.000 1.084 1110 F HN -0.143 nan 8.300 nan 0.000 0.578 1111 I N 1.042 121.803 120.570 0.319 0.000 2.396 1111 I HA 0.034 4.204 4.170 0.000 0.000 0.289 1111 I C 0.171 176.462 176.117 0.289 0.000 1.056 1111 I CA 0.055 61.522 61.300 0.278 0.000 1.365 1111 I CB 0.240 38.379 38.000 0.232 0.000 1.407 1111 I HN 0.072 nan 8.210 nan 0.000 0.509 1112 N N 4.164 122.961 118.700 0.161 0.000 2.424 1112 N HA 0.069 4.809 4.740 0.000 0.000 0.257 1112 N C -0.020 175.341 175.510 -0.247 0.000 1.250 1112 N CA -0.565 52.502 53.050 0.027 0.000 0.946 1112 N CB 0.427 38.922 38.487 0.013 0.000 1.175 1112 N HN 0.544 nan 8.380 nan 0.000 0.477 1113 H N 1.618 120.191 119.070 -0.828 0.000 2.722 1113 H HA 0.214 4.770 4.556 0.000 0.000 0.328 1113 H C -1.083 174.053 175.328 -0.320 0.000 1.067 1113 H CA 0.175 55.640 56.048 -0.972 0.000 1.447 1113 H CB 0.372 29.360 29.762 -1.290 0.000 1.469 1113 H HN 0.325 nan 8.280 nan 0.000 0.544 1114 L N 5.185 125.887 121.223 -0.869 0.000 2.365 1114 L HA 0.177 4.517 4.340 0.000 0.000 0.273 1114 L C 1.060 177.517 176.870 -0.687 0.000 1.000 1114 L CA -0.906 53.604 54.840 -0.550 0.000 0.819 1114 L CB 1.956 43.875 42.059 -0.233 0.000 1.284 1114 L HN 0.669 nan 8.230 nan 0.000 0.418 1115 C N -0.173 118.949 119.300 -0.297 0.000 2.448 1115 C HA -0.032 4.428 4.460 0.000 0.000 0.280 1115 C C 1.000 175.945 174.990 -0.074 0.000 1.398 1115 C CA 0.405 59.370 59.018 -0.088 0.000 1.774 1115 C CB -0.657 27.074 27.740 -0.014 0.000 1.888 1115 C HN 0.734 nan 8.230 nan 0.000 0.519 1116 D N 0.942 121.293 120.400 -0.082 0.000 2.514 1116 D HA 0.242 4.882 4.640 0.000 0.000 0.267 1116 D C -2.189 174.088 176.300 -0.039 0.000 1.165 1116 D CA -1.707 52.269 54.000 -0.041 0.000 0.958 1116 D CB 0.520 41.304 40.800 -0.027 0.000 0.992 1116 D HN 0.281 nan 8.370 nan 0.000 0.506 1117 P HA 0.165 nan 4.420 nan 0.000 0.274 1117 P C 0.016 177.343 177.300 0.046 0.000 1.231 1117 P CA -0.244 62.854 63.100 -0.003 0.000 0.790 1117 P CB 0.955 32.684 31.700 0.049 0.000 0.951 1118 N N 0.640 119.375 118.700 0.059 0.000 2.159 1118 N HA 0.149 4.890 4.740 0.000 0.000 0.217 1118 N C 0.301 175.871 175.510 0.100 0.000 1.223 1118 N CA -0.292 52.800 53.050 0.070 0.000 0.896 1118 N CB -0.135 38.379 38.487 0.046 0.000 1.064 1118 N HN 0.468 nan 8.380 nan 0.000 0.518 1119 I N -2.261 118.390 120.570 0.135 0.000 2.828 1119 I HA 0.703 4.873 4.170 0.000 0.000 0.302 1119 I C -1.191 175.100 176.117 0.290 0.000 1.101 1119 I CA -1.679 59.733 61.300 0.185 0.000 1.031 1119 I CB 2.413 40.470 38.000 0.096 0.000 1.231 1119 I HN -0.085 nan 8.210 nan 0.000 0.427 1120 I N 1.192 121.976 120.570 0.358 0.000 2.647 1120 I HA 0.743 4.913 4.170 0.000 0.000 0.295 1120 I C -2.864 173.513 176.117 0.434 0.000 1.078 1120 I CA -2.276 59.257 61.300 0.388 0.000 1.048 1120 I CB 2.145 40.326 38.000 0.302 0.000 1.239 1120 I HN 0.308 nan 8.210 nan 0.000 0.421 1121 P HA 0.352 nan 4.420 nan 0.000 0.285 1121 P C -0.930 176.431 177.300 0.101 0.000 1.259 1121 P CA -0.394 62.721 63.100 0.026 0.000 0.794 1121 P CB 1.787 33.467 31.700 -0.034 0.000 0.940 1122 V N 4.468 124.417 119.914 0.059 0.000 2.638 1122 V HA 0.373 4.493 4.120 0.000 0.000 0.306 1122 V C 0.515 176.603 176.094 -0.008 0.000 1.052 1122 V CA -0.853 61.521 62.300 0.122 0.000 0.885 1122 V CB 2.016 33.989 31.823 0.250 0.000 0.999 1122 V HN 0.433 nan 8.190 nan 0.000 0.424 1123 R N 2.638 123.113 120.500 -0.042 0.000 2.347 1123 R HA 0.641 4.981 4.340 0.000 0.000 0.304 1123 R C -1.044 175.104 176.300 -0.253 0.000 1.072 1123 R CA -0.199 55.795 56.100 -0.176 0.000 0.980 1123 R CB 1.229 31.447 30.300 -0.136 0.000 0.986 1123 R HN 0.513 nan 8.270 nan 0.000 0.448 1124 V N 4.308 123.951 119.914 -0.451 0.000 2.841 1124 V HA 0.460 4.580 4.120 0.000 0.000 0.310 1124 V C -0.897 174.734 176.094 -0.772 0.000 1.090 1124 V CA -0.873 61.176 62.300 -0.418 0.000 0.930 1124 V CB 1.881 33.607 31.823 -0.161 0.000 1.014 1124 V HN 0.509 nan 8.190 nan 0.000 0.425 1125 F N 3.193 122.947 119.950 -0.327 0.000 2.495 1125 F HA 0.724 5.251 4.527 0.000 0.000 0.327 1125 F C 0.586 176.283 175.800 -0.172 0.000 1.103 1125 F CA -0.402 57.404 58.000 -0.323 0.000 0.949 1125 F CB 2.004 40.730 39.000 -0.456 0.000 1.142 1125 F HN 0.410 nan 8.300 nan 0.000 0.457 1126 M N 1.169 120.750 119.600 -0.031 0.000 3.091 1126 M HA 0.265 4.745 4.480 0.000 0.000 0.175 1126 M C 1.176 177.482 176.300 0.010 0.000 1.971 1126 M CA 0.135 55.431 55.300 -0.007 0.000 1.514 1126 M CB 0.050 32.616 32.600 -0.057 0.000 1.093 1126 M HN 0.448 nan 8.290 nan 0.000 0.602 1127 L N 0.207 121.408 121.223 -0.036 0.000 2.492 1127 L HA 0.056 4.396 4.340 0.000 0.000 0.223 1127 L C 0.247 177.179 176.870 0.103 0.000 1.132 1127 L CA 0.245 55.104 54.840 0.031 0.000 0.850 1127 L CB -0.809 41.272 42.059 0.036 0.000 0.966 1127 L HN 0.513 nan 8.230 nan 0.000 0.454 1128 H N -3.204 115.945 119.070 0.131 0.000 2.977 1128 H HA 0.447 5.003 4.556 0.000 0.000 0.350 1128 H C -0.654 174.818 175.328 0.240 0.000 1.238 1128 H CA -1.019 55.118 56.048 0.149 0.000 1.124 1128 H CB 1.038 30.866 29.762 0.110 0.000 1.866 1128 H HN -0.131 nan 8.280 nan 0.000 0.550 1129 Q N 0.037 120.075 119.800 0.397 0.000 2.106 1129 Q HA 0.134 4.474 4.340 0.000 0.000 0.273 1129 Q C -0.865 175.239 176.000 0.173 0.000 0.853 1129 Q CA -0.397 55.520 55.803 0.190 0.000 1.118 1129 Q CB 0.867 29.698 28.738 0.154 0.000 1.240 1129 Q HN 0.554 nan 8.270 nan 0.000 0.445 1130 D N 1.194 121.903 120.400 0.516 0.000 2.342 1130 D HA 0.019 4.659 4.640 0.000 0.000 0.260 1130 D C 0.853 177.408 176.300 0.425 0.000 1.278 1130 D CA 0.203 54.417 54.000 0.356 0.000 0.910 1130 D CB 0.868 41.819 40.800 0.252 0.000 1.079 1130 D HN 0.348 nan 8.370 nan 0.000 0.496 1131 L N 3.762 125.100 121.223 0.192 0.000 2.362 1131 L HA -0.097 4.243 4.340 0.000 0.000 0.219 1131 L C 2.323 179.361 176.870 0.281 0.000 1.134 1131 L CA 0.614 55.579 54.840 0.209 0.000 0.807 1131 L CB -0.119 41.989 42.059 0.082 0.000 0.927 1131 L HN 0.291 nan 8.230 nan 0.000 0.447 1132 R N -0.418 120.175 120.500 0.156 0.000 2.189 1132 R HA -0.065 4.275 4.340 0.000 0.000 0.223 1132 R C 0.075 176.157 176.300 -0.364 0.000 1.092 1132 R CA 0.881 56.917 56.100 -0.107 0.000 0.989 1132 R CB -0.004 30.130 30.300 -0.277 0.000 0.876 1132 R HN 0.167 nan 8.270 nan 0.000 0.457 1133 F N 1.372 121.481 119.950 0.264 0.000 2.542 1133 F HA 0.305 4.832 4.527 0.000 0.000 0.323 1133 F C -2.104 173.813 175.800 0.195 0.000 1.411 1133 F CA -2.915 55.202 58.000 0.195 0.000 1.124 1133 F CB 0.876 39.928 39.000 0.087 0.000 1.331 1133 F HN -0.176 nan 8.300 nan 0.000 0.560 1134 P HA 0.187 nan 4.420 nan 0.000 0.272 1134 P C -0.346 176.779 177.300 -0.292 0.000 1.223 1134 P CA -0.256 62.548 63.100 -0.493 0.000 0.784 1134 P CB 1.236 32.694 31.700 -0.403 0.000 0.923 1135 R N 1.443 121.686 120.500 -0.428 0.000 2.540 1135 R HA 0.538 4.878 4.340 0.000 0.000 0.287 1135 R C -0.112 176.000 176.300 -0.312 0.000 0.980 1135 R CA -0.957 54.982 56.100 -0.268 0.000 0.966 1135 R CB 0.942 31.108 30.300 -0.223 0.000 1.106 1135 R HN 0.428 nan 8.270 nan 0.000 0.480 1136 I N 2.345 122.714 120.570 -0.336 0.000 2.312 1136 I HA 0.318 4.488 4.170 0.000 0.000 0.290 1136 I C 0.021 175.838 176.117 -0.500 0.000 1.008 1136 I CA -0.480 60.511 61.300 -0.514 0.000 1.226 1136 I CB 1.033 38.471 38.000 -0.937 0.000 1.371 1136 I HN 0.635 nan 8.210 nan 0.000 0.468 1137 A N 7.192 129.798 122.820 -0.357 0.000 2.303 1137 A HA 0.757 5.077 4.320 0.000 0.000 0.320 1137 A C -0.966 176.466 177.584 -0.253 0.000 1.192 1137 A CA -0.402 51.540 52.037 -0.157 0.000 0.821 1137 A CB 0.465 19.506 19.000 0.068 0.000 1.188 1137 A HN 0.410 nan 8.150 nan 0.000 0.492 1138 F N 1.717 121.597 119.950 -0.115 0.000 2.411 1138 F HA 0.601 5.128 4.527 0.000 0.000 0.350 1138 F C -0.292 175.341 175.800 -0.278 0.000 1.114 1138 F CA -0.233 57.686 58.000 -0.135 0.000 1.135 1138 F CB 0.943 39.834 39.000 -0.181 0.000 1.120 1138 F HN 0.440 nan 8.300 nan 0.000 0.495 1139 F N 0.546 120.622 119.950 0.211 0.000 2.546 1139 F HA 0.422 4.949 4.527 0.000 0.000 0.320 1139 F C 0.237 176.098 175.800 0.101 0.000 1.076 1139 F CA -1.200 56.876 58.000 0.126 0.000 0.928 1139 F CB 1.772 40.810 39.000 0.063 0.000 1.189 1139 F HN 0.395 nan 8.300 nan 0.000 0.465 1140 S N -0.012 115.829 115.700 0.236 0.000 2.549 1140 S HA 0.075 4.545 4.470 0.000 0.000 0.286 1140 S C 0.770 175.470 174.600 0.167 0.000 1.314 1140 S CA -0.077 58.220 58.200 0.161 0.000 1.062 1140 S CB 0.946 64.212 63.200 0.110 0.000 0.865 1140 S HN 0.769 nan 8.310 nan 0.000 0.498 1141 S N 1.993 117.779 115.700 0.142 0.000 2.535 1141 S HA 0.239 4.709 4.470 0.000 0.000 0.214 1141 S C 0.428 175.088 174.600 0.099 0.000 0.980 1141 S CA -0.552 57.726 58.200 0.131 0.000 0.907 1141 S CB -0.459 62.825 63.200 0.140 0.000 0.790 1141 S HN 1.028 nan 8.310 nan 0.000 0.510 1142 R N -0.781 119.771 120.500 0.087 0.000 2.741 1142 R HA 0.456 4.796 4.340 0.000 0.000 0.274 1142 R C -2.302 174.035 176.300 0.061 0.000 1.029 1142 R CA -0.982 55.160 56.100 0.069 0.000 0.880 1142 R CB -0.270 30.064 30.300 0.057 0.000 1.264 1142 R HN -0.141 nan 8.270 nan 0.000 0.465 1143 D N 1.045 121.476 120.400 0.051 0.000 2.458 1143 D HA 0.218 4.858 4.640 0.000 0.000 0.243 1143 D C -0.174 176.147 176.300 0.034 0.000 1.146 1143 D CA 0.540 54.566 54.000 0.043 0.000 0.877 1143 D CB 0.567 41.389 40.800 0.036 0.000 1.176 1143 D HN 0.306 nan 8.370 nan 0.000 0.461 1144 I N 2.025 122.613 120.570 0.030 0.000 2.433 1144 I HA 0.279 4.450 4.170 0.000 0.000 0.292 1144 I C 0.468 176.592 176.117 0.010 0.000 1.001 1144 I CA -1.047 60.265 61.300 0.020 0.000 1.119 1144 I CB 1.795 39.807 38.000 0.020 0.000 1.289 1144 I HN 0.049 nan 8.210 nan 0.000 0.438 1145 R N 3.295 123.797 120.500 0.003 0.000 2.500 1145 R HA 0.251 4.591 4.340 0.000 0.000 0.275 1145 R C 0.037 176.328 176.300 -0.015 0.000 1.051 1145 R CA -0.112 55.986 56.100 -0.004 0.000 1.088 1145 R CB 1.042 31.339 30.300 -0.005 0.000 1.063 1145 R HN 0.654 nan 8.270 nan 0.000 0.511 1146 T N 1.699 116.242 114.554 -0.018 0.000 2.933 1146 T HA 0.248 4.598 4.350 0.000 0.000 0.306 1146 T C 1.110 175.781 174.700 -0.049 0.000 1.045 1146 T CA 1.776 63.857 62.100 -0.031 0.000 1.143 1146 T CB -0.162 68.690 68.868 -0.027 0.000 1.003 1146 T HN 0.849 nan 8.240 nan 0.000 0.540 1147 G N 3.240 111.994 108.800 -0.076 0.000 2.179 1147 G HA2 -0.253 3.707 3.960 0.000 0.000 0.260 1147 G HA3 -0.253 3.707 3.960 0.000 0.000 0.260 1147 G C 0.005 174.829 174.900 -0.126 0.000 0.977 1147 G CA 0.518 45.545 45.100 -0.121 0.000 0.641 1147 G HN 0.967 nan 8.290 nan 0.000 0.533 1148 E N 0.959 121.115 120.200 -0.072 0.000 2.338 1148 E HA 0.424 4.774 4.350 0.000 0.000 0.272 1148 E C 0.407 176.991 176.600 -0.027 0.000 1.029 1148 E CA -0.412 55.964 56.400 -0.040 0.000 0.872 1148 E CB 0.340 30.031 29.700 -0.015 0.000 1.015 1148 E HN 0.421 nan 8.360 nan 0.000 0.417 1149 E N 4.504 124.716 120.200 0.020 0.000 2.344 1149 E HA 0.087 4.437 4.350 0.000 0.000 0.270 1149 E C -0.641 176.002 176.600 0.072 0.000 1.021 1149 E CA -0.397 56.064 56.400 0.102 0.000 0.887 1149 E CB 0.577 30.394 29.700 0.195 0.000 0.997 1149 E HN 0.462 nan 8.360 nan 0.000 0.429 1150 L N 3.633 124.906 121.223 0.082 0.000 2.397 1150 L HA 0.565 4.905 4.340 0.000 0.000 0.271 1150 L C 0.702 177.604 176.870 0.054 0.000 1.148 1150 L CA -0.184 54.686 54.840 0.050 0.000 0.825 1150 L CB 1.061 43.136 42.059 0.026 0.000 1.117 1150 L HN 0.698 nan 8.230 nan 0.000 0.456 1151 G N 1.957 110.780 108.800 0.039 0.000 2.702 1151 G HA2 0.555 4.515 3.960 0.000 0.000 0.296 1151 G HA3 0.555 4.515 3.960 0.000 0.000 0.296 1151 G C -1.536 173.421 174.900 0.094 0.000 1.463 1151 G CA -0.595 44.521 45.100 0.026 0.000 0.890 1151 G HN 0.510 nan 8.290 nan 0.000 0.534 1152 F N -0.384 119.550 119.950 -0.026 0.000 2.618 1152 F HA 0.806 5.333 4.527 0.000 0.000 0.332 1152 F C -0.617 175.237 175.800 0.089 0.000 1.061 1152 F CA -1.469 56.572 58.000 0.067 0.000 0.974 1152 F CB 1.885 40.990 39.000 0.175 0.000 1.310 1152 F HN 0.342 nan 8.300 nan 0.000 0.491 1153 D N 1.160 121.699 120.400 0.231 0.000 2.352 1153 D HA 0.109 4.749 4.640 0.000 0.000 0.245 1153 D C 0.514 177.071 176.300 0.428 0.000 1.224 1153 D CA -0.001 54.147 54.000 0.246 0.000 0.879 1153 D CB 0.115 41.084 40.800 0.281 0.000 1.057 1153 D HN 0.486 nan 8.370 nan 0.000 0.491 1154 Y N 2.911 123.302 120.300 0.152 0.000 2.403 1154 Y HA 0.107 4.657 4.550 0.000 0.000 0.291 1154 Y C 1.845 177.754 175.900 0.015 0.000 1.143 1154 Y CA 0.756 58.763 58.100 -0.156 0.000 1.257 1154 Y CB -0.711 37.322 38.460 -0.712 0.000 0.984 1154 Y HN 0.619 nan 8.280 nan 0.000 0.550 1155 G N -0.047 108.965 108.800 0.353 0.000 2.699 1155 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 1155 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 1155 G C 0.068 175.139 174.900 0.284 0.000 1.301 1155 G CA -0.289 44.984 45.100 0.288 0.000 0.816 1155 G HN 0.116 nan 8.290 nan 0.000 0.595 1156 D N 0.530 121.085 120.400 0.258 0.000 2.133 1156 D HA -0.119 4.521 4.640 0.000 0.000 0.195 1156 D C 2.582 178.973 176.300 0.152 0.000 0.997 1156 D CA 1.825 55.968 54.000 0.238 0.000 0.840 1156 D CB -0.070 40.846 40.800 0.193 0.000 0.947 1156 D HN 0.573 nan 8.370 nan 0.000 0.452 1157 R N -0.099 120.462 120.500 0.102 0.000 2.096 1157 R HA -0.047 4.293 4.340 0.000 0.000 0.235 1157 R C 2.164 178.459 176.300 -0.009 0.000 1.127 1157 R CA 0.602 56.725 56.100 0.038 0.000 0.968 1157 R CB -0.981 29.332 30.300 0.022 0.000 0.861 1157 R HN 0.227 nan 8.270 nan 0.000 0.440 1158 F N -0.156 119.692 119.950 -0.170 0.000 2.102 1158 F HA -0.148 4.379 4.527 0.000 0.000 0.298 1158 F C 1.387 176.922 175.800 -0.442 0.000 1.105 1158 F CA 1.317 59.112 58.000 -0.341 0.000 1.239 1158 F CB -0.160 38.570 39.000 -0.450 0.000 0.991 1158 F HN -0.026 nan 8.300 nan 0.000 0.474 1159 W N 0.721 121.932 121.300 -0.148 0.000 2.584 1159 W HA -0.068 4.592 4.660 0.000 0.000 0.264 1159 W C 1.975 178.331 176.519 -0.272 0.000 1.264 1159 W CA 0.518 57.661 57.345 -0.337 0.000 1.306 1159 W CB -0.232 28.846 29.460 -0.636 0.000 1.110 1159 W HN -0.044 nan 8.180 nan 0.000 0.606 1160 D N -0.036 120.363 120.400 -0.001 0.000 2.224 1160 D HA -0.126 4.514 4.640 0.000 0.000 0.205 1160 D C 2.053 178.292 176.300 -0.101 0.000 0.965 1160 D CA 1.119 55.105 54.000 -0.024 0.000 0.852 1160 D CB -0.056 40.742 40.800 -0.003 0.000 0.947 1160 D HN 0.109 nan 8.370 nan 0.000 0.494 1161 I N 0.502 120.952 120.570 -0.200 0.000 2.731 1161 I HA -0.049 4.121 4.170 0.000 0.000 0.260 1161 I C 1.962 177.916 176.117 -0.271 0.000 1.138 1161 I CA 0.740 61.909 61.300 -0.219 0.000 1.461 1161 I CB -0.254 37.594 38.000 -0.252 0.000 1.128 1161 I HN -0.118 nan 8.210 nan 0.000 0.438 1162 K N 0.707 120.790 120.400 -0.527 0.000 2.262 1162 K HA 0.086 4.406 4.320 0.000 0.000 0.200 1162 K C 2.061 178.342 176.600 -0.532 0.000 1.049 1162 K CA 0.968 56.829 56.287 -0.709 0.000 0.979 1162 K CB -0.123 31.478 32.500 -1.498 0.000 0.773 1162 K HN 0.329 nan 8.250 nan 0.000 0.474 1163 S N 1.324 116.858 115.700 -0.277 0.000 2.440 1163 S HA -0.138 4.332 4.470 0.000 0.000 0.238 1163 S C 1.641 176.151 174.600 -0.150 0.000 1.010 1163 S CA 1.064 59.192 58.200 -0.121 0.000 0.972 1163 S CB -0.109 63.095 63.200 0.007 0.000 0.774 1163 S HN 0.113 nan 8.310 nan 0.000 0.501 1164 K N 0.384 120.653 120.400 -0.217 0.000 2.283 1164 K HA 0.095 4.415 4.320 0.000 0.000 0.202 1164 K C 1.189 177.512 176.600 -0.462 0.000 1.048 1164 K CA 1.274 57.349 56.287 -0.354 0.000 0.948 1164 K CB -0.378 31.823 32.500 -0.498 0.000 0.742 1164 K HN 0.632 nan 8.250 nan 0.000 0.458 1165 Y N -1.452 118.782 120.300 -0.110 0.000 2.558 1165 Y HA 0.252 4.802 4.550 0.000 0.000 0.273 1165 Y C 0.258 176.269 175.900 0.186 0.000 1.100 1165 Y CA -0.622 57.494 58.100 0.026 0.000 1.276 1165 Y CB 0.550 39.052 38.460 0.070 0.000 1.196 1165 Y HN -0.037 nan 8.280 nan 0.000 0.527 1166 F N -1.892 118.165 119.950 0.179 0.000 2.703 1166 F HA 0.664 5.191 4.527 0.000 0.000 0.308 1166 F C -0.804 175.150 175.800 0.257 0.000 1.126 1166 F CA -1.515 56.586 58.000 0.170 0.000 0.959 1166 F CB 0.776 39.873 39.000 0.161 0.000 1.297 1166 F HN -0.186 nan 8.300 nan 0.000 0.441 1167 T N -1.279 113.485 114.554 0.352 0.000 2.927 1167 T HA 0.489 4.839 4.350 0.000 0.000 0.286 1167 T C -0.608 174.256 174.700 0.274 0.000 1.040 1167 T CA -0.975 61.267 62.100 0.236 0.000 1.010 1167 T CB 1.454 70.359 68.868 0.061 0.000 1.177 1167 T HN 1.102 nan 8.240 nan 0.000 0.546 1168 C N 1.758 120.968 119.300 -0.150 0.000 2.648 1168 C HA 0.245 4.705 4.460 0.000 0.000 0.419 1168 C C 1.141 176.138 174.990 0.011 0.000 1.352 1168 C CA -0.122 58.792 59.018 -0.173 0.000 1.816 1168 C CB -0.862 26.519 27.740 -0.599 0.000 2.598 1168 C HN 0.823 nan 8.230 nan 0.000 0.598 1169 Q N 3.835 123.694 119.800 0.099 0.000 2.175 1169 Q HA 0.071 4.411 4.340 0.000 0.000 0.225 1169 Q C 1.669 177.693 176.000 0.039 0.000 0.837 1169 Q CA 0.122 55.962 55.803 0.062 0.000 1.032 1169 Q CB -0.012 28.770 28.738 0.075 0.000 1.137 1169 Q HN 1.063 nan 8.270 nan 0.000 0.483 1170 C N -1.234 118.086 119.300 0.033 0.000 2.419 1170 C HA 0.164 4.624 4.460 0.000 0.000 0.281 1170 C C 1.706 176.696 174.990 -0.000 0.000 1.336 1170 C CA 0.689 59.717 59.018 0.016 0.000 1.770 1170 C CB -1.084 26.657 27.740 0.003 0.000 1.929 1170 C HN 0.675 nan 8.230 nan 0.000 0.509 1171 G N 0.627 109.422 108.800 -0.009 0.000 2.143 1171 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 1171 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 1171 G C 0.199 175.088 174.900 -0.018 0.000 0.991 1171 G CA 0.651 45.745 45.100 -0.011 0.000 0.689 1171 G HN 1.085 nan 8.290 nan 0.000 0.522 1172 S N -0.698 114.985 115.700 -0.027 0.000 2.565 1172 S HA 0.407 4.877 4.470 0.000 0.000 0.276 1172 S C 1.498 176.077 174.600 -0.035 0.000 1.326 1172 S CA 0.721 58.903 58.200 -0.031 0.000 1.045 1172 S CB 1.263 64.440 63.200 -0.039 0.000 0.918 1172 S HN 0.493 nan 8.310 nan 0.000 0.505 1173 E N 3.014 123.197 120.200 -0.029 0.000 2.160 1173 E HA -0.156 4.194 4.350 0.000 0.000 0.195 1173 E C 1.133 177.709 176.600 -0.041 0.000 0.991 1173 E CA 1.604 57.986 56.400 -0.031 0.000 0.810 1173 E CB -0.020 29.666 29.700 -0.023 0.000 0.742 1173 E HN 0.733 nan 8.360 nan 0.000 0.466 1174 K N -0.473 119.900 120.400 -0.045 0.000 2.576 1174 K HA 0.209 4.529 4.320 0.000 0.000 0.209 1174 K C -0.299 176.251 176.600 -0.084 0.000 1.049 1174 K CA -0.216 56.036 56.287 -0.058 0.000 1.140 1174 K CB -0.387 32.086 32.500 -0.045 0.000 0.871 1174 K HN 0.034 nan 8.250 nan 0.000 0.479 1175 C N 2.115 121.363 119.300 -0.088 0.000 2.590 1175 C HA 0.069 4.529 4.460 0.000 0.000 0.411 1175 C C 0.963 175.836 174.990 -0.195 0.000 1.420 1175 C CA 0.222 59.166 59.018 -0.124 0.000 1.643 1175 C CB -0.459 27.218 27.740 -0.104 0.000 2.528 1175 C HN 0.687 nan 8.230 nan 0.000 0.606 1176 K N 2.728 122.932 120.400 -0.326 0.000 2.358 1176 K HA 0.155 4.475 4.320 0.000 0.000 0.200 1176 K C 0.557 176.707 176.600 -0.749 0.000 1.030 1176 K CA 0.200 56.183 56.287 -0.506 0.000 1.097 1176 K CB 0.140 32.293 32.500 -0.579 0.000 0.862 1176 K HN 0.772 nan 8.250 nan 0.000 0.534 1177 H N -0.730 118.118 119.070 -0.369 0.000 3.052 1177 H HA 0.109 4.666 4.556 0.000 0.000 0.257 1177 H C 0.244 175.301 175.328 -0.452 0.000 1.193 1177 H CA -0.199 55.511 56.048 -0.563 0.000 1.072 1177 H CB 0.598 29.576 29.762 -1.306 0.000 1.685 1177 H HN 0.046 nan 8.280 nan 0.000 0.630 1178 S N 0.118 115.695 115.700 -0.206 0.000 2.600 1178 S HA 0.369 4.839 4.470 0.000 0.000 0.265 1178 S C 1.790 176.341 174.600 -0.080 0.000 1.325 1178 S CA -0.027 58.099 58.200 -0.123 0.000 1.002 1178 S CB 1.828 64.974 63.200 -0.090 0.000 0.921 1178 S HN 0.263 nan 8.310 nan 0.000 0.554 1179 A N 0.668 123.463 122.820 -0.041 0.000 1.917 1179 A HA -0.193 4.127 4.320 0.000 0.000 0.219 1179 A C 2.165 179.727 177.584 -0.036 0.000 1.182 1179 A CA 1.990 54.011 52.037 -0.026 0.000 0.633 1179 A CB -1.317 17.680 19.000 -0.006 0.000 0.819 1179 A HN 1.029 nan 8.150 nan 0.000 0.448 1180 E N -0.189 119.988 120.200 -0.039 0.000 2.031 1180 E HA -0.140 4.210 4.350 0.000 0.000 0.193 1180 E C 2.181 178.750 176.600 -0.051 0.000 0.994 1180 E CA 1.195 57.571 56.400 -0.040 0.000 0.800 1180 E CB -0.329 29.348 29.700 -0.038 0.000 0.752 1180 E HN 0.517 nan 8.360 nan 0.000 0.447 1181 A N 1.068 123.846 122.820 -0.071 0.000 1.883 1181 A HA -0.195 4.125 4.320 0.000 0.000 0.217 1181 A C 2.206 179.747 177.584 -0.073 0.000 1.186 1181 A CA 1.650 53.635 52.037 -0.086 0.000 0.624 1181 A CB -0.715 18.204 19.000 -0.135 0.000 0.822 1181 A HN 0.375 nan 8.150 nan 0.000 0.444 1182 I N -0.409 120.122 120.570 -0.065 0.000 2.226 1182 I HA -0.264 3.906 4.170 0.000 0.000 0.245 1182 I C 2.954 179.048 176.117 -0.038 0.000 1.100 1182 I CA 1.088 62.361 61.300 -0.046 0.000 1.374 1182 I CB -0.256 37.722 38.000 -0.037 0.000 1.057 1182 I HN 0.355 nan 8.210 nan 0.000 0.413 1183 A N 0.327 123.125 122.820 -0.036 0.000 1.933 1183 A HA -0.168 4.152 4.320 0.000 0.000 0.218 1183 A C 2.154 179.720 177.584 -0.029 0.000 1.175 1183 A CA 1.351 53.370 52.037 -0.030 0.000 0.628 1183 A CB -0.664 18.320 19.000 -0.026 0.000 0.814 1183 A HN 0.287 nan 8.150 nan 0.000 0.444 1184 L N -0.264 120.939 121.223 -0.034 0.000 2.046 1184 L HA -0.133 4.207 4.340 0.000 0.000 0.208 1184 L C 2.407 179.258 176.870 -0.031 0.000 1.077 1184 L CA 2.386 57.206 54.840 -0.033 0.000 0.747 1184 L CB -0.906 41.130 42.059 -0.038 0.000 0.896 1184 L HN 0.571 nan 8.230 nan 0.000 0.432 1185 E N -0.818 119.360 120.200 -0.035 0.000 2.072 1185 E HA -0.239 4.111 4.350 0.000 0.000 0.191 1185 E C 2.219 178.804 176.600 -0.025 0.000 0.985 1185 E CA 1.261 57.643 56.400 -0.031 0.000 0.801 1185 E CB -0.155 29.524 29.700 -0.035 0.000 0.750 1185 E HN 0.495 nan 8.360 nan 0.000 0.452 1186 Q N -0.219 119.566 119.800 -0.024 0.000 2.061 1186 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 1186 Q C 2.157 178.145 176.000 -0.019 0.000 0.984 1186 Q CA 2.102 57.892 55.803 -0.021 0.000 0.846 1186 Q CB -0.171 28.554 28.738 -0.022 0.000 0.902 1186 Q HN 0.256 nan 8.270 nan 0.000 0.421 1187 S N 0.426 116.114 115.700 -0.020 0.000 2.359 1187 S HA -0.197 4.273 4.470 0.000 0.000 0.224 1187 S C 1.794 176.384 174.600 -0.017 0.000 1.035 1187 S CA 1.347 59.536 58.200 -0.018 0.000 1.018 1187 S CB -0.395 62.794 63.200 -0.018 0.000 0.876 1187 S HN 0.383 nan 8.310 nan 0.000 0.448 1188 R N 0.987 121.476 120.500 -0.018 0.000 2.094 1188 R HA -0.086 4.254 4.340 0.000 0.000 0.239 1188 R C 2.202 178.493 176.300 -0.015 0.000 1.137 1188 R CA 1.389 57.479 56.100 -0.017 0.000 0.943 1188 R CB -0.513 29.775 30.300 -0.019 0.000 0.850 1188 R HN 0.377 nan 8.270 nan 0.000 0.433 1189 L N 0.156 121.370 121.223 -0.015 0.000 2.131 1189 L HA -0.133 4.208 4.340 0.000 0.000 0.210 1189 L C 2.724 179.587 176.870 -0.012 0.000 1.092 1189 L CA 1.167 55.999 54.840 -0.013 0.000 0.759 1189 L CB -0.563 41.488 42.059 -0.013 0.000 0.903 1189 L HN 0.342 nan 8.230 nan 0.000 0.435 1190 A N 0.102 122.915 122.820 -0.013 0.000 1.877 1190 A HA -0.236 4.084 4.320 0.000 0.000 0.216 1190 A C 2.452 180.030 177.584 -0.011 0.000 1.186 1190 A CA 1.615 53.645 52.037 -0.012 0.000 0.620 1190 A CB -0.537 18.455 19.000 -0.013 0.000 0.822 1190 A HN 0.311 nan 8.150 nan 0.000 0.443 1191 R N -0.696 119.797 120.500 -0.011 0.000 2.096 1191 R HA 0.003 4.343 4.340 0.000 0.000 0.235 1191 R C 0.346 176.641 176.300 -0.009 0.000 1.127 1191 R CA 0.693 56.787 56.100 -0.010 0.000 0.968 1191 R CB -0.319 29.974 30.300 -0.011 0.000 0.861 1191 R HN 0.510 nan 8.270 nan 0.000 0.440 1192 L N 0.000 121.217 121.223 -0.009 0.000 2.949 1192 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1192 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 1192 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 1192 L HN 0.000 nan 8.230 nan 0.000 0.502