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 3l5q_1_B DATA FIRST_RESID 1001 DATA SEQUENCE ASIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DNLTAGIIVA DATA SEQUENCE GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DEYEQL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.603 177.584 0.032 0.000 1.274 1001 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1001 A CB 0.000 19.015 19.000 0.025 0.000 0.831 1002 S N 0.199 115.911 115.700 0.019 0.000 2.465 1002 S HA 0.503 4.973 4.470 0.000 0.000 0.186 1002 S C -1.088 173.508 174.600 -0.007 0.000 0.839 1002 S CA 0.153 58.363 58.200 0.017 0.000 1.037 1002 S CB -0.451 62.767 63.200 0.030 0.000 1.407 1002 S HN 1.526 nan 8.310 nan 0.000 0.396 1003 I N 1.593 122.157 120.570 -0.010 0.000 2.934 1003 I HA 0.885 5.055 4.170 0.000 0.000 0.306 1003 I C -0.760 175.342 176.117 -0.025 0.000 1.110 1003 I CA -1.292 59.998 61.300 -0.018 0.000 1.019 1003 I CB 2.290 40.286 38.000 -0.007 0.000 1.227 1003 I HN 0.611 nan 8.210 nan 0.000 0.434 1004 M N 3.092 122.680 119.600 -0.021 0.000 2.682 1004 M HA 0.911 5.391 4.480 0.000 0.000 0.272 1004 M C -2.070 174.240 176.300 0.016 0.000 1.232 1004 M CA -0.622 54.673 55.300 -0.007 0.000 0.849 1004 M CB 2.403 35.001 32.600 -0.002 0.000 1.695 1004 M HN 0.857 nan 8.290 nan 0.000 0.481 1005 A N 1.372 124.219 122.820 0.045 0.000 2.459 1005 A HA 0.805 5.125 4.320 0.000 0.000 0.296 1005 A C -1.611 176.041 177.584 0.114 0.000 1.039 1005 A CA -0.689 51.387 52.037 0.065 0.000 0.698 1005 A CB 1.980 21.011 19.000 0.051 0.000 1.261 1005 A HN 0.764 nan 8.150 nan 0.000 0.405 1006 V N 1.668 121.665 119.914 0.138 0.000 2.656 1006 V HA 0.735 4.855 4.120 0.000 0.000 0.307 1006 V C 0.444 176.673 176.094 0.225 0.000 1.051 1006 V CA -0.235 62.181 62.300 0.193 0.000 0.893 1006 V CB 2.067 34.029 31.823 0.232 0.000 0.999 1006 V HN 1.140 nan 8.190 nan 0.000 0.426 1007 T N 1.442 116.169 114.554 0.290 0.000 2.928 1007 T HA 0.872 5.222 4.350 0.000 0.000 0.284 1007 T C -0.585 174.408 174.700 0.488 0.000 1.008 1007 T CA -0.366 61.952 62.100 0.362 0.000 1.057 1007 T CB 1.734 70.744 68.868 0.237 0.000 1.018 1007 T HN 0.816 nan 8.240 nan 0.000 0.493 1008 F N -0.765 119.225 119.950 0.067 0.000 3.262 1008 F HA 0.639 5.166 4.527 0.000 0.000 0.327 1008 F C 1.135 176.947 175.800 0.021 0.000 1.206 1008 F CA -1.832 56.180 58.000 0.020 0.000 0.930 1008 F CB 0.772 39.765 39.000 -0.012 0.000 1.513 1008 F HN 0.647 nan 8.300 nan 0.000 0.519 1009 K N -0.161 120.179 120.400 -0.101 0.000 2.063 1009 K HA -0.125 4.196 4.320 0.000 0.000 0.208 1009 K C 0.652 177.026 176.600 -0.378 0.000 1.048 1009 K CA 2.487 58.669 56.287 -0.175 0.000 0.928 1009 K CB -0.368 32.102 32.500 -0.051 0.000 0.713 1009 K HN 0.629 nan 8.250 nan 0.000 0.442 1010 D N -1.234 118.646 120.400 -0.867 0.000 2.367 1010 D HA 0.154 4.794 4.640 0.000 0.000 0.207 1010 D C 0.853 176.681 176.300 -0.787 0.000 1.034 1010 D CA 0.868 54.430 54.000 -0.730 0.000 0.861 1010 D CB 1.348 41.806 40.800 -0.570 0.000 0.943 1010 D HN 0.481 nan 8.370 nan 0.000 0.515 1011 G N -0.497 107.711 108.800 -0.986 0.000 2.520 1011 G HA2 0.226 4.186 3.960 0.000 0.000 0.067 1011 G HA3 0.226 4.186 3.960 0.000 0.000 0.067 1011 G C -1.655 173.262 174.900 0.029 0.000 0.977 1011 G CA 0.117 45.002 45.100 -0.358 0.000 1.152 1011 G HN 0.130 nan 8.290 nan 0.000 0.479 1012 V N 0.693 120.778 119.914 0.285 0.000 3.012 1012 V HA 0.761 4.881 4.120 0.000 0.000 0.307 1012 V C -1.390 174.880 176.094 0.293 0.000 1.166 1012 V CA -0.789 61.727 62.300 0.359 0.000 0.974 1012 V CB 1.836 33.796 31.823 0.228 0.000 1.040 1012 V HN 0.696 nan 8.190 nan 0.000 0.428 1013 I N 5.983 126.655 120.570 0.169 0.000 2.498 1013 I HA 0.481 4.651 4.170 0.000 0.000 0.290 1013 I C -1.290 174.832 176.117 0.008 0.000 1.032 1013 I CA -0.740 60.576 61.300 0.026 0.000 1.073 1013 I CB 2.011 39.958 38.000 -0.087 0.000 1.251 1013 I HN 0.386 nan 8.210 nan 0.000 0.426 1014 L N 4.842 126.044 121.223 -0.036 0.000 2.325 1014 L HA 0.831 5.171 4.340 0.000 0.000 0.278 1014 L C 0.338 177.180 176.870 -0.047 0.000 1.023 1014 L CA -0.038 54.788 54.840 -0.024 0.000 0.811 1014 L CB 1.845 43.889 42.059 -0.025 0.000 1.249 1014 L HN 0.678 nan 8.230 nan 0.000 0.431 1015 G N 0.845 109.625 108.800 -0.034 0.000 2.659 1015 G HA2 0.884 4.844 3.960 0.000 0.000 0.296 1015 G HA3 0.884 4.844 3.960 0.000 0.000 0.296 1015 G C -1.891 172.981 174.900 -0.046 0.000 1.369 1015 G CA -0.164 44.902 45.100 -0.056 0.000 0.937 1015 G HN 0.841 nan 8.290 nan 0.000 0.485 1016 A N 0.789 123.575 122.820 -0.057 0.000 2.610 1016 A HA 0.772 5.092 4.320 0.000 0.000 0.291 1016 A C -0.491 177.050 177.584 -0.072 0.000 1.086 1016 A CA -0.419 51.591 52.037 -0.046 0.000 0.677 1016 A CB 1.320 20.313 19.000 -0.010 0.000 1.278 1016 A HN 0.896 nan 8.150 nan 0.000 0.414 1017 D N -0.551 119.812 120.400 -0.062 0.000 2.453 1017 D HA 0.405 5.045 4.640 0.000 0.000 0.282 1017 D C 0.510 176.793 176.300 -0.029 0.000 1.222 1017 D CA 0.447 54.405 54.000 -0.070 0.000 1.079 1017 D CB 1.026 41.792 40.800 -0.056 0.000 1.128 1017 D HN 0.958 nan 8.370 nan 0.000 0.568 1018 S N -1.968 113.723 115.700 -0.014 0.000 3.025 1018 S HA 0.162 4.632 4.470 0.000 0.000 0.251 1018 S C 0.003 174.610 174.600 0.012 0.000 0.954 1018 S CA -0.848 57.356 58.200 0.007 0.000 1.092 1018 S CB -0.111 63.098 63.200 0.015 0.000 1.079 1018 S HN 0.537 nan 8.310 nan 0.000 0.543 1019 R N 2.354 122.860 120.500 0.010 0.000 2.320 1019 R HA 0.430 4.770 4.340 0.000 0.000 0.319 1019 R C -0.793 175.514 176.300 0.011 0.000 0.969 1019 R CA -0.038 56.066 56.100 0.006 0.000 0.857 1019 R CB 0.838 31.142 30.300 0.007 0.000 1.160 1019 R HN 0.400 nan 8.270 nan 0.000 0.491 1020 T N 0.889 115.449 114.554 0.010 0.000 2.744 1020 T HA 0.284 4.634 4.350 0.000 0.000 0.291 1020 T C 0.214 174.923 174.700 0.014 0.000 0.957 1020 T CA -0.639 61.473 62.100 0.020 0.000 1.002 1020 T CB 1.417 70.303 68.868 0.030 0.000 0.919 1020 T HN 0.540 nan 8.240 nan 0.000 0.468 1021 T N 0.047 114.616 114.554 0.027 0.000 2.823 1021 T HA 0.615 4.965 4.350 0.000 0.000 0.279 1021 T C 0.041 174.778 174.700 0.063 0.000 0.998 1021 T CA -0.767 61.354 62.100 0.035 0.000 0.994 1021 T CB 1.298 70.186 68.868 0.033 0.000 0.960 1021 T HN 0.828 nan 8.240 nan 0.000 0.448 1022 T N 0.881 115.494 114.554 0.098 0.000 2.874 1022 T HA 0.668 5.018 4.350 0.000 0.000 0.321 1022 T C 1.032 175.800 174.700 0.114 0.000 1.075 1022 T CA 0.157 62.316 62.100 0.099 0.000 0.966 1022 T CB 0.212 69.142 68.868 0.104 0.000 1.001 1022 T HN 1.838 nan 8.240 nan 0.000 0.476 1023 G N 3.066 111.917 108.800 0.085 0.000 2.520 1023 G HA2 0.008 3.968 3.960 0.000 0.000 0.248 1023 G HA3 0.008 3.968 3.960 0.000 0.000 0.248 1023 G C 0.784 175.737 174.900 0.089 0.000 1.161 1023 G CA -0.080 45.070 45.100 0.083 0.000 0.946 1023 G HN 1.635 nan 8.290 nan 0.000 0.565 1024 A N -0.980 121.903 122.820 0.105 0.000 2.348 1024 A HA 0.611 4.931 4.320 0.000 0.000 0.224 1024 A C 0.579 178.240 177.584 0.128 0.000 1.227 1024 A CA 1.184 53.279 52.037 0.096 0.000 0.885 1024 A CB 0.040 19.091 19.000 0.085 0.000 0.933 1024 A HN 1.522 nan 8.150 nan 0.000 0.506 1025 Y N 0.474 120.789 120.300 0.024 0.000 2.320 1025 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 1025 Y C -0.163 175.753 175.900 0.026 0.000 1.055 1025 Y CA -1.194 56.920 58.100 0.023 0.000 1.143 1025 Y CB 0.613 39.085 38.460 0.020 0.000 1.193 1025 Y HN 0.121 nan 8.280 nan 0.000 0.477 1026 I N 7.644 127.871 120.570 -0.571 0.000 2.278 1026 I HA 0.155 4.325 4.170 0.000 0.000 0.296 1026 I C 1.000 176.738 176.117 -0.631 0.000 1.121 1026 I CA 0.072 61.118 61.300 -0.425 0.000 1.267 1026 I CB 0.675 38.499 38.000 -0.294 0.000 1.447 1026 I HN 0.908 nan 8.210 nan 0.000 0.509 1027 A N 5.354 128.037 122.820 -0.228 0.000 1.969 1027 A HA -0.105 4.215 4.320 0.000 0.000 0.218 1027 A C 0.927 178.506 177.584 -0.008 0.000 1.169 1027 A CA 1.228 53.275 52.037 0.017 0.000 0.635 1027 A CB -0.215 18.888 19.000 0.172 0.000 0.810 1027 A HN 0.718 nan 8.150 nan 0.000 0.445 1028 N N -1.568 117.110 118.700 -0.036 0.000 2.397 1028 N HA 0.372 5.112 4.740 0.000 0.000 0.291 1028 N C -0.053 175.440 175.510 -0.027 0.000 1.065 1028 N CA -0.534 52.508 53.050 -0.014 0.000 0.884 1028 N CB 1.127 39.626 38.487 0.019 0.000 1.551 1028 N HN 0.219 nan 8.380 nan 0.000 0.487 1029 R N 1.475 121.960 120.500 -0.024 0.000 2.552 1029 R HA 0.265 4.605 4.340 0.000 0.000 0.314 1029 R C -0.221 176.090 176.300 0.020 0.000 1.041 1029 R CA -0.038 56.056 56.100 -0.011 0.000 1.076 1029 R CB -0.120 30.168 30.300 -0.021 0.000 1.290 1029 R HN 0.252 nan 8.270 nan 0.000 0.563 1030 V N -3.393 116.535 119.914 0.025 0.000 3.172 1030 V HA 0.240 4.360 4.120 0.000 0.000 0.343 1030 V C -0.014 176.103 176.094 0.038 0.000 1.429 1030 V CA -0.738 61.585 62.300 0.038 0.000 1.149 1030 V CB 0.260 32.111 31.823 0.047 0.000 1.106 1030 V HN 0.085 nan 8.190 nan 0.000 0.526 1031 T N 2.121 116.694 114.554 0.032 0.000 2.933 1031 T HA 0.084 4.434 4.350 0.000 0.000 0.306 1031 T C -0.007 174.720 174.700 0.045 0.000 1.045 1031 T CA 0.985 63.108 62.100 0.038 0.000 1.143 1031 T CB 0.639 69.527 68.868 0.034 0.000 1.003 1031 T HN 0.539 nan 8.240 nan 0.000 0.540 1032 D N 2.101 122.536 120.400 0.058 0.000 2.494 1032 D HA 0.150 4.790 4.640 0.000 0.000 0.217 1032 D C 0.885 177.237 176.300 0.087 0.000 1.153 1032 D CA -0.364 53.682 54.000 0.076 0.000 0.954 1032 D CB 0.344 41.201 40.800 0.095 0.000 1.034 1032 D HN 0.377 nan 8.370 nan 0.000 0.518 1033 K N 2.102 122.546 120.400 0.073 0.000 2.487 1033 K HA 0.112 4.432 4.320 0.000 0.000 0.192 1033 K C 0.353 177.016 176.600 0.105 0.000 1.027 1033 K CA 0.157 56.488 56.287 0.074 0.000 1.054 1033 K CB 0.545 33.072 32.500 0.046 0.000 0.824 1033 K HN 0.385 nan 8.250 nan 0.000 0.510 1034 L N 1.988 123.297 121.223 0.143 0.000 2.259 1034 L HA 0.194 4.534 4.340 0.000 0.000 0.288 1034 L C -0.211 176.887 176.870 0.381 0.000 1.051 1034 L CA -0.185 54.799 54.840 0.240 0.000 0.824 1034 L CB 1.140 43.308 42.059 0.181 0.000 1.206 1034 L HN -0.112 nan 8.230 nan 0.000 0.429 1035 T N 3.153 117.910 114.554 0.338 0.000 2.856 1035 T HA 0.370 4.720 4.350 0.000 0.000 0.283 1035 T C -0.290 174.430 174.700 0.034 0.000 1.008 1035 T CA -0.603 61.608 62.100 0.184 0.000 0.997 1035 T CB 2.162 71.106 68.868 0.126 0.000 0.992 1035 T HN 0.426 nan 8.240 nan 0.000 0.454 1036 R N 2.801 123.059 120.500 -0.403 0.000 2.265 1036 R HA 0.440 4.780 4.340 0.000 0.000 0.328 1036 R C 0.487 176.532 176.300 -0.425 0.000 0.969 1036 R CA -0.363 55.156 56.100 -0.967 0.000 0.832 1036 R CB 0.712 29.952 30.300 -1.766 0.000 1.139 1036 R HN 0.570 nan 8.270 nan 0.000 0.457 1037 V N 0.564 120.340 119.914 -0.230 0.000 3.578 1037 V HA 0.352 4.472 4.120 0.000 0.000 0.290 1037 V C -0.220 175.895 176.094 0.034 0.000 1.376 1037 V CA 0.126 62.398 62.300 -0.047 0.000 1.083 1037 V CB -0.724 31.146 31.823 0.079 0.000 0.911 1037 V HN 0.884 nan 8.190 nan 0.000 0.433 1038 H N -1.575 117.390 119.070 -0.175 0.000 3.020 1038 H HA 0.286 4.842 4.556 0.000 0.000 0.303 1038 H C 0.288 175.601 175.328 -0.024 0.000 1.332 1038 H CA -0.169 55.833 56.048 -0.077 0.000 1.282 1038 H CB 1.201 30.960 29.762 -0.006 0.000 1.928 1038 H HN -0.027 nan 8.280 nan 0.000 0.519 1039 D N 1.650 121.846 120.400 -0.340 0.000 2.968 1039 D HA -0.247 4.393 4.640 0.000 0.000 0.215 1039 D C 0.199 176.663 176.300 0.274 0.000 1.086 1039 D CA 2.338 56.322 54.000 -0.027 0.000 0.891 1039 D CB 0.113 40.902 40.800 -0.018 0.000 1.019 1039 D HN 0.485 nan 8.370 nan 0.000 0.494 1040 K N -0.697 119.917 120.400 0.356 0.000 2.934 1040 K HA 0.389 4.709 4.320 0.000 0.000 0.210 1040 K C -0.583 176.284 176.600 0.445 0.000 1.122 1040 K CA -0.096 56.454 56.287 0.437 0.000 1.033 1040 K CB 1.130 33.853 32.500 0.372 0.000 0.779 1040 K HN 0.135 nan 8.250 nan 0.000 0.459 1041 I N 1.236 122.077 120.570 0.451 0.000 2.476 1041 I HA 0.347 4.517 4.170 0.000 0.000 0.281 1041 I C -1.125 175.233 176.117 0.401 0.000 1.040 1041 I CA -0.769 60.763 61.300 0.387 0.000 1.094 1041 I CB 0.781 38.929 38.000 0.247 0.000 1.219 1041 I HN 0.045 nan 8.210 nan 0.000 0.450 1042 W N 5.740 127.130 121.300 0.151 0.000 2.762 1042 W HA 0.664 5.324 4.660 0.000 0.000 0.355 1042 W C 0.019 176.602 176.519 0.106 0.000 1.124 1042 W CA -0.829 56.596 57.345 0.133 0.000 1.141 1042 W CB 1.151 30.673 29.460 0.103 0.000 1.432 1042 W HN 0.492 nan 8.180 nan 0.000 0.586 1043 C N -0.734 118.761 119.300 0.326 0.000 2.719 1043 C HA 0.886 5.346 4.460 0.000 0.000 0.327 1043 C C -0.462 174.604 174.990 0.125 0.000 1.238 1043 C CA -1.032 58.060 59.018 0.124 0.000 1.727 1043 C CB 0.717 28.451 27.740 -0.010 0.000 2.256 1043 C HN 0.609 nan 8.230 nan 0.000 0.489 1044 C N 2.221 121.541 119.300 0.032 0.000 2.298 1044 C HA 0.672 5.132 4.460 0.000 0.000 0.323 1044 C C 0.422 175.416 174.990 0.007 0.000 1.284 1044 C CA -0.352 58.688 59.018 0.036 0.000 1.577 1044 C CB -0.227 27.524 27.740 0.018 0.000 2.249 1044 C HN 0.943 nan 8.230 nan 0.000 0.497 1045 R N 2.059 122.580 120.500 0.036 0.000 2.428 1045 R HA 0.693 5.033 4.340 0.000 0.000 0.294 1045 R C -0.179 176.138 176.300 0.029 0.000 1.000 1045 R CA 0.086 56.207 56.100 0.035 0.000 0.960 1045 R CB 1.604 31.941 30.300 0.062 0.000 1.076 1045 R HN 0.900 nan 8.270 nan 0.000 0.475 1046 S N 0.555 116.270 115.700 0.026 0.000 2.542 1046 S HA 0.735 5.205 4.470 0.000 0.000 0.276 1046 S C -0.295 174.322 174.600 0.029 0.000 1.148 1046 S CA -0.065 58.150 58.200 0.025 0.000 0.886 1046 S CB 1.953 65.163 63.200 0.016 0.000 1.109 1046 S HN 1.046 nan 8.310 nan 0.000 0.458 1047 G N 1.473 110.292 108.800 0.031 0.000 2.396 1047 G HA2 0.179 4.139 3.960 0.000 0.000 0.254 1047 G HA3 0.179 4.139 3.960 0.000 0.000 0.254 1047 G C -0.145 174.777 174.900 0.036 0.000 1.248 1047 G CA -0.310 44.810 45.100 0.032 0.000 1.033 1047 G HN 1.920 nan 8.290 nan 0.000 0.502 1048 S N 0.561 116.283 115.700 0.037 0.000 2.575 1048 S HA 0.418 4.888 4.470 0.000 0.000 0.295 1048 S C 1.773 176.399 174.600 0.043 0.000 1.267 1048 S CA 0.908 59.131 58.200 0.038 0.000 1.074 1048 S CB 0.601 63.822 63.200 0.035 0.000 0.829 1048 S HN 2.085 nan 8.310 nan 0.000 0.497 1049 A N 5.243 128.088 122.820 0.042 0.000 1.969 1049 A HA 0.106 4.426 4.320 0.000 0.000 0.218 1049 A C 2.305 179.916 177.584 0.045 0.000 1.169 1049 A CA 1.577 53.641 52.037 0.045 0.000 0.635 1049 A CB -1.009 18.017 19.000 0.044 0.000 0.810 1049 A HN 1.110 nan 8.150 nan 0.000 0.445 1050 A N -0.293 122.551 122.820 0.040 0.000 2.014 1050 A HA -0.068 4.252 4.320 0.000 0.000 0.218 1050 A C 1.688 179.295 177.584 0.038 0.000 1.163 1050 A CA 1.719 53.777 52.037 0.036 0.000 0.652 1050 A CB -0.318 18.700 19.000 0.030 0.000 0.808 1050 A HN 0.439 nan 8.150 nan 0.000 0.449 1051 D N -0.507 119.918 120.400 0.043 0.000 2.144 1051 D HA -0.073 4.567 4.640 0.000 0.000 0.207 1051 D C 2.409 178.751 176.300 0.069 0.000 0.970 1051 D CA 2.182 56.212 54.000 0.049 0.000 0.853 1051 D CB -0.809 40.019 40.800 0.046 0.000 1.007 1051 D HN 0.541 nan 8.370 nan 0.000 0.469 1052 T N -1.083 113.516 114.554 0.074 0.000 2.833 1052 T HA -0.168 4.182 4.350 0.000 0.000 0.269 1052 T C 1.904 176.669 174.700 0.108 0.000 1.054 1052 T CA 1.125 63.285 62.100 0.101 0.000 1.135 1052 T CB -0.287 68.632 68.868 0.084 0.000 0.869 1052 T HN 0.105 nan 8.240 nan 0.000 0.466 1053 Q N 0.808 120.654 119.800 0.078 0.000 2.046 1053 Q HA 0.118 4.458 4.340 0.000 0.000 0.200 1053 Q C 2.865 178.900 176.000 0.059 0.000 0.975 1053 Q CA 1.378 57.222 55.803 0.068 0.000 0.836 1053 Q CB -0.441 28.327 28.738 0.050 0.000 0.896 1053 Q HN 0.726 nan 8.270 nan 0.000 0.428 1054 A N 0.826 123.676 122.820 0.049 0.000 1.877 1054 A HA -0.193 4.127 4.320 0.000 0.000 0.216 1054 A C 2.018 179.624 177.584 0.036 0.000 1.186 1054 A CA 1.227 53.283 52.037 0.032 0.000 0.620 1054 A CB -0.675 18.340 19.000 0.026 0.000 0.822 1054 A HN 0.302 nan 8.150 nan 0.000 0.443 1055 I N -0.214 120.395 120.570 0.064 0.000 2.099 1055 I HA -0.305 3.865 4.170 0.000 0.000 0.239 1055 I C 3.028 179.160 176.117 0.024 0.000 1.066 1055 I CA 1.235 62.572 61.300 0.063 0.000 1.324 1055 I CB -0.435 37.657 38.000 0.154 0.000 1.037 1055 I HN 0.352 nan 8.210 nan 0.000 0.401 1056 A N 0.419 123.315 122.820 0.127 0.000 1.892 1056 A HA -0.302 4.018 4.320 0.000 0.000 0.218 1056 A C 1.971 179.569 177.584 0.023 0.000 1.188 1056 A CA 2.394 54.502 52.037 0.118 0.000 0.631 1056 A CB -0.831 18.292 19.000 0.204 0.000 0.822 1056 A HN 0.387 nan 8.150 nan 0.000 0.447 1057 D N -0.083 120.335 120.400 0.030 0.000 2.133 1057 D HA -0.164 4.476 4.640 0.000 0.000 0.192 1057 D C 1.746 178.053 176.300 0.012 0.000 1.001 1057 D CA 1.471 55.478 54.000 0.013 0.000 0.844 1057 D CB -0.309 40.494 40.800 0.005 0.000 0.944 1057 D HN 0.554 nan 8.370 nan 0.000 0.447 1058 I N -0.169 120.404 120.570 0.005 0.000 2.617 1058 I HA -0.135 4.035 4.170 0.000 0.000 0.256 1058 I C 2.159 178.354 176.117 0.131 0.000 1.167 1058 I CA 0.251 61.579 61.300 0.047 0.000 1.469 1058 I CB 0.143 38.167 38.000 0.041 0.000 1.098 1058 I HN -0.099 nan 8.210 nan 0.000 0.436 1059 V N 0.543 120.428 119.914 -0.048 0.000 2.488 1059 V HA -0.259 3.861 4.120 0.000 0.000 0.246 1059 V C 2.447 178.525 176.094 -0.027 0.000 1.046 1059 V CA 1.627 63.838 62.300 -0.149 0.000 1.053 1059 V CB -0.485 30.945 31.823 -0.655 0.000 0.679 1059 V HN 0.467 nan 8.190 nan 0.000 0.458 1060 Q N -0.698 119.101 119.800 -0.002 0.000 2.181 1060 Q HA -0.281 4.059 4.340 0.000 0.000 0.205 1060 Q C 2.116 178.161 176.000 0.075 0.000 0.980 1060 Q CA 2.447 58.266 55.803 0.027 0.000 0.862 1060 Q CB -0.309 28.438 28.738 0.014 0.000 0.905 1060 Q HN 0.808 nan 8.270 nan 0.000 0.429 1061 Y N -0.373 119.904 120.300 -0.039 0.000 2.114 1061 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 1061 Y C 2.186 178.048 175.900 -0.064 0.000 1.119 1061 Y CA 1.964 60.022 58.100 -0.069 0.000 1.108 1061 Y CB -0.606 37.782 38.460 -0.120 0.000 0.995 1061 Y HN 0.211 nan 8.280 nan 0.000 0.491 1062 H N 0.554 119.601 119.070 -0.039 0.000 2.400 1062 H HA -0.209 4.347 4.556 0.000 0.000 0.295 1062 H C 2.207 177.450 175.328 -0.141 0.000 1.118 1062 H CA 2.273 58.223 56.048 -0.164 0.000 1.256 1062 H CB -0.236 29.512 29.762 -0.023 0.000 1.365 1062 H HN 0.423 nan 8.280 nan 0.000 0.502 1063 L N 0.008 121.238 121.223 0.012 0.000 2.209 1063 L HA -0.068 4.272 4.340 0.000 0.000 0.207 1063 L C 2.567 179.460 176.870 0.039 0.000 1.094 1063 L CA 0.691 55.525 54.840 -0.010 0.000 0.790 1063 L CB -0.296 41.733 42.059 -0.050 0.000 0.932 1063 L HN 0.232 nan 8.230 nan 0.000 0.447 1064 E N 0.750 120.951 120.200 0.003 0.000 2.110 1064 E HA -0.265 4.085 4.350 0.000 0.000 0.193 1064 E C 2.174 178.725 176.600 -0.082 0.000 0.988 1064 E CA 1.088 57.486 56.400 -0.003 0.000 0.804 1064 E CB 0.104 29.789 29.700 -0.025 0.000 0.745 1064 E HN 0.271 nan 8.360 nan 0.000 0.458 1065 L N 0.041 121.137 121.223 -0.212 0.000 2.095 1065 L HA -0.079 4.261 4.340 0.000 0.000 0.204 1065 L C 2.139 178.896 176.870 -0.188 0.000 1.080 1065 L CA 1.600 56.278 54.840 -0.270 0.000 0.759 1065 L CB -0.857 40.908 42.059 -0.491 0.000 0.914 1065 L HN 0.243 nan 8.230 nan 0.000 0.439 1066 Y N 0.185 120.365 120.300 -0.200 0.000 2.207 1066 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 1066 Y C 2.309 178.130 175.900 -0.132 0.000 1.156 1066 Y CA 2.342 60.365 58.100 -0.128 0.000 1.182 1066 Y CB -0.662 37.797 38.460 -0.002 0.000 0.979 1066 Y HN 0.226 nan 8.280 nan 0.000 0.521 1067 T N -0.720 113.923 114.554 0.147 0.000 2.708 1067 T HA -0.186 4.164 4.350 0.000 0.000 0.266 1067 T C 2.122 176.793 174.700 -0.048 0.000 1.037 1067 T CA 1.569 63.730 62.100 0.101 0.000 1.146 1067 T CB -0.525 68.451 68.868 0.180 0.000 0.865 1067 T HN 0.331 nan 8.240 nan 0.000 0.435 1068 S N 1.433 117.069 115.700 -0.106 0.000 2.369 1068 S HA -0.205 4.265 4.470 0.000 0.000 0.225 1068 S C 2.251 176.720 174.600 -0.219 0.000 1.043 1068 S CA 1.467 59.581 58.200 -0.145 0.000 1.074 1068 S CB -0.339 62.762 63.200 -0.164 0.000 0.962 1068 S HN 0.603 nan 8.310 nan 0.000 0.433 1069 Q N -0.787 118.764 119.800 -0.414 0.000 1.990 1069 Q HA 0.010 4.350 4.340 0.000 0.000 0.195 1069 Q C 1.743 177.498 176.000 -0.408 0.000 0.977 1069 Q CA 1.195 56.657 55.803 -0.567 0.000 0.828 1069 Q CB -0.268 27.738 28.738 -1.221 0.000 0.896 1069 Q HN 0.608 nan 8.270 nan 0.000 0.447 1070 Y N -0.398 119.712 120.300 -0.317 0.000 2.500 1070 Y HA 0.358 4.908 4.550 0.000 0.000 0.270 1070 Y C 1.195 176.919 175.900 -0.293 0.000 1.134 1070 Y CA 0.355 58.216 58.100 -0.399 0.000 1.293 1070 Y CB 0.356 38.380 38.460 -0.727 0.000 1.063 1070 Y HN 0.308 nan 8.280 nan 0.000 0.534 1071 G N -0.304 108.441 108.800 -0.092 0.000 2.342 1071 G HA2 -0.122 3.838 3.960 0.000 0.000 0.220 1071 G HA3 -0.122 3.838 3.960 0.000 0.000 0.220 1071 G C -0.661 174.344 174.900 0.175 0.000 1.243 1071 G CA -0.662 44.464 45.100 0.042 0.000 1.083 1071 G HN 0.065 nan 8.290 nan 0.000 0.500 1072 T N 2.331 116.983 114.554 0.163 0.000 2.884 1072 T HA 0.581 4.931 4.350 0.000 0.000 0.298 1072 T C -2.447 172.341 174.700 0.147 0.000 0.998 1072 T CA -0.503 61.680 62.100 0.138 0.000 1.124 1072 T CB 1.443 70.382 68.868 0.117 0.000 0.931 1072 T HN 0.555 nan 8.240 nan 0.000 0.531 1073 P HA 0.334 nan 4.420 nan 0.000 0.296 1073 P C -0.136 177.051 177.300 -0.188 0.000 1.306 1073 P CA -0.778 62.162 63.100 -0.267 0.000 0.818 1073 P CB 0.719 32.063 31.700 -0.593 0.000 0.969 1074 S N 1.231 116.850 115.700 -0.135 0.000 2.573 1074 S HA 0.037 4.507 4.470 0.000 0.000 0.277 1074 S C 1.165 175.716 174.600 -0.081 0.000 1.346 1074 S CA 0.022 58.180 58.200 -0.071 0.000 1.034 1074 S CB -0.293 62.882 63.200 -0.042 0.000 0.879 1074 S HN 0.452 nan 8.310 nan 0.000 0.528 1075 T N 0.930 115.485 114.554 0.001 0.000 2.788 1075 T HA -0.146 4.204 4.350 0.000 0.000 0.268 1075 T C 1.618 176.295 174.700 -0.040 0.000 1.044 1075 T CA 1.574 63.707 62.100 0.055 0.000 1.139 1075 T CB -0.544 68.434 68.868 0.183 0.000 0.867 1075 T HN 0.853 nan 8.240 nan 0.000 0.454 1076 E N 0.465 120.627 120.200 -0.062 0.000 2.147 1076 E HA -0.209 4.141 4.350 0.000 0.000 0.199 1076 E C 2.005 178.410 176.600 -0.325 0.000 1.005 1076 E CA 1.460 57.674 56.400 -0.310 0.000 0.810 1076 E CB -0.089 29.556 29.700 -0.092 0.000 0.736 1076 E HN 0.395 nan 8.360 nan 0.000 0.460 1077 T N 0.086 114.505 114.554 -0.225 0.000 2.812 1077 T HA -0.037 4.313 4.350 0.000 0.000 0.264 1077 T C 1.776 176.341 174.700 -0.225 0.000 1.042 1077 T CA 1.094 63.047 62.100 -0.245 0.000 1.140 1077 T CB -0.247 68.409 68.868 -0.353 0.000 0.870 1077 T HN 0.359 nan 8.240 nan 0.000 0.445 1078 A N 1.694 124.405 122.820 -0.181 0.000 1.892 1078 A HA -0.021 4.299 4.320 0.000 0.000 0.218 1078 A C 2.634 180.253 177.584 0.058 0.000 1.188 1078 A CA 2.174 54.176 52.037 -0.057 0.000 0.631 1078 A CB -1.255 17.774 19.000 0.049 0.000 0.822 1078 A HN 0.518 nan 8.150 nan 0.000 0.447 1079 A N -1.148 121.630 122.820 -0.070 0.000 1.908 1079 A HA -0.149 4.171 4.320 0.000 0.000 0.218 1079 A C 2.488 180.027 177.584 -0.074 0.000 1.181 1079 A CA 2.294 54.268 52.037 -0.105 0.000 0.627 1079 A CB -1.047 17.613 19.000 -0.566 0.000 0.818 1079 A HN 0.516 nan 8.150 nan 0.000 0.445 1080 S N -0.916 114.686 115.700 -0.163 0.000 2.399 1080 S HA -0.109 4.361 4.470 0.000 0.000 0.231 1080 S C 1.847 176.396 174.600 -0.084 0.000 1.022 1080 S CA 1.439 59.566 58.200 -0.122 0.000 0.983 1080 S CB -0.394 62.722 63.200 -0.140 0.000 0.803 1080 S HN 0.328 nan 8.310 nan 0.000 0.480 1081 V N 0.891 120.739 119.914 -0.110 0.000 2.453 1081 V HA -0.071 4.049 4.120 0.000 0.000 0.247 1081 V C 1.898 177.908 176.094 -0.139 0.000 1.048 1081 V CA 1.463 63.659 62.300 -0.174 0.000 1.049 1081 V CB -0.803 30.867 31.823 -0.255 0.000 0.672 1081 V HN 0.425 nan 8.190 nan 0.000 0.457 1082 F N 1.329 121.238 119.950 -0.067 0.000 2.051 1082 F HA -0.201 4.326 4.527 0.000 0.000 0.296 1082 F C 2.557 178.349 175.800 -0.013 0.000 1.122 1082 F CA 2.340 60.324 58.000 -0.026 0.000 1.201 1082 F CB -0.719 38.274 39.000 -0.012 0.000 0.978 1082 F HN 0.119 nan 8.300 nan 0.000 0.472 1083 K N 0.326 120.830 120.400 0.172 0.000 2.089 1083 K HA -0.290 4.030 4.320 0.000 0.000 0.210 1083 K C 1.907 178.568 176.600 0.103 0.000 1.048 1083 K CA 2.120 58.471 56.287 0.105 0.000 0.926 1083 K CB -0.409 32.105 32.500 0.023 0.000 0.714 1083 K HN 0.101 nan 8.250 nan 0.000 0.448 1084 E N 0.622 120.849 120.200 0.045 0.000 2.110 1084 E HA -0.074 4.276 4.350 0.000 0.000 0.193 1084 E C 1.898 178.534 176.600 0.061 0.000 0.988 1084 E CA 1.224 57.650 56.400 0.043 0.000 0.804 1084 E CB -0.104 29.579 29.700 -0.027 0.000 0.745 1084 E HN 0.434 nan 8.360 nan 0.000 0.458 1085 L N -0.894 120.350 121.223 0.034 0.000 2.044 1085 L HA -0.182 4.158 4.340 0.000 0.000 0.205 1085 L C 2.470 179.382 176.870 0.069 0.000 1.075 1085 L CA 1.019 55.880 54.840 0.035 0.000 0.747 1085 L CB -0.358 41.709 42.059 0.013 0.000 0.903 1085 L HN 0.250 nan 8.230 nan 0.000 0.435 1086 C N -1.465 117.902 119.300 0.112 0.000 2.440 1086 C HA -0.179 4.281 4.460 0.000 0.000 0.278 1086 C C 2.723 177.775 174.990 0.102 0.000 1.295 1086 C CA 0.306 59.391 59.018 0.112 0.000 1.738 1086 C CB -0.718 27.107 27.740 0.141 0.000 1.987 1086 C HN 0.534 nan 8.230 nan 0.000 0.492 1087 Y N 1.985 122.302 120.300 0.029 0.000 2.206 1087 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 1087 Y C 2.307 178.215 175.900 0.012 0.000 1.123 1087 Y CA 1.954 60.065 58.100 0.018 0.000 1.142 1087 Y CB -0.352 38.114 38.460 0.009 0.000 1.006 1087 Y HN 0.206 nan 8.280 nan 0.000 0.518 1088 E N 0.067 120.260 120.200 -0.012 0.000 2.478 1088 E HA -0.080 4.270 4.350 0.000 0.000 0.198 1088 E C 0.684 177.214 176.600 -0.117 0.000 1.046 1088 E CA 0.566 56.909 56.400 -0.096 0.000 0.870 1088 E CB -0.117 29.613 29.700 0.050 0.000 0.818 1088 E HN 0.309 nan 8.360 nan 0.000 0.527 1089 N N -0.304 118.345 118.700 -0.086 0.000 2.299 1089 N HA 0.020 4.760 4.740 0.000 0.000 0.246 1089 N C 0.388 175.862 175.510 -0.061 0.000 1.254 1089 N CA 0.068 53.083 53.050 -0.058 0.000 0.879 1089 N CB 0.468 38.947 38.487 -0.014 0.000 1.214 1089 N HN 0.180 nan 8.380 nan 0.000 0.510 1090 K N -0.299 120.034 120.400 -0.110 0.000 2.063 1090 K HA -0.098 4.222 4.320 0.000 0.000 0.208 1090 K C 0.652 177.222 176.600 -0.050 0.000 1.048 1090 K CA 1.283 57.525 56.287 -0.075 0.000 0.928 1090 K CB -0.009 32.421 32.500 -0.117 0.000 0.713 1090 K HN -0.130 nan 8.250 nan 0.000 0.442 1091 D N 0.949 121.311 120.400 -0.064 0.000 2.265 1091 D HA -0.107 4.533 4.640 0.000 0.000 0.208 1091 D C 0.658 176.944 176.300 -0.023 0.000 0.977 1091 D CA 0.902 54.877 54.000 -0.041 0.000 0.871 1091 D CB -0.100 40.673 40.800 -0.045 0.000 0.925 1091 D HN 0.340 nan 8.370 nan 0.000 0.485 1092 N N -0.230 118.459 118.700 -0.019 0.000 2.299 1092 N HA 0.181 4.921 4.740 0.000 0.000 0.246 1092 N C -0.329 175.183 175.510 0.003 0.000 1.254 1092 N CA -0.018 53.028 53.050 -0.007 0.000 0.879 1092 N CB 1.792 40.274 38.487 -0.008 0.000 1.214 1092 N HN 0.135 nan 8.380 nan 0.000 0.510 1093 L N -0.099 121.128 121.223 0.006 0.000 2.409 1093 L HA 0.454 4.794 4.340 0.000 0.000 0.262 1093 L C -0.533 176.350 176.870 0.022 0.000 0.992 1093 L CA -0.387 54.465 54.840 0.019 0.000 0.817 1093 L CB 2.720 44.796 42.059 0.028 0.000 1.350 1093 L HN -0.211 nan 8.230 nan 0.000 0.411 1094 T N 2.006 116.577 114.554 0.029 0.000 3.141 1094 T HA 0.656 5.006 4.350 0.000 0.000 0.377 1094 T C -0.657 174.065 174.700 0.036 0.000 1.258 1094 T CA -0.379 61.739 62.100 0.029 0.000 1.263 1094 T CB 0.955 69.837 68.868 0.024 0.000 1.066 1094 T HN 0.616 nan 8.240 nan 0.000 0.546 1095 A N 1.584 124.430 122.820 0.043 0.000 2.459 1095 A HA 0.864 5.184 4.320 0.000 0.000 0.296 1095 A C -0.114 177.495 177.584 0.043 0.000 1.039 1095 A CA -0.855 51.211 52.037 0.048 0.000 0.698 1095 A CB 1.565 20.605 19.000 0.067 0.000 1.261 1095 A HN 0.721 nan 8.150 nan 0.000 0.405 1096 G N 1.355 110.172 108.800 0.029 0.000 2.557 1096 G HA2 0.608 4.568 3.960 0.000 0.000 0.310 1096 G HA3 0.608 4.568 3.960 0.000 0.000 0.310 1096 G C -0.889 174.005 174.900 -0.010 0.000 1.328 1096 G CA -0.315 44.795 45.100 0.017 0.000 0.945 1096 G HN 0.656 nan 8.290 nan 0.000 0.494 1097 I N 1.710 122.256 120.570 -0.041 0.000 2.785 1097 I HA 0.491 4.661 4.170 0.000 0.000 0.302 1097 I C -0.677 175.362 176.117 -0.130 0.000 1.069 1097 I CA -1.035 60.191 61.300 -0.123 0.000 1.045 1097 I CB 2.795 40.636 38.000 -0.266 0.000 1.236 1097 I HN 0.221 nan 8.210 nan 0.000 0.429 1098 I N 5.203 125.693 120.570 -0.134 0.000 2.410 1098 I HA 0.343 4.513 4.170 0.000 0.000 0.286 1098 I C -0.720 175.340 176.117 -0.096 0.000 1.009 1098 I CA -0.739 60.514 61.300 -0.079 0.000 1.111 1098 I CB 1.963 39.944 38.000 -0.032 0.000 1.262 1098 I HN 0.118 nan 8.210 nan 0.000 0.443 1099 V N 5.668 125.545 119.914 -0.062 0.000 2.427 1099 V HA 0.796 4.916 4.120 0.000 0.000 0.286 1099 V C 0.178 176.361 176.094 0.148 0.000 1.034 1099 V CA -0.280 62.024 62.300 0.006 0.000 0.893 1099 V CB 1.476 33.305 31.823 0.010 0.000 0.982 1099 V HN 0.832 nan 8.190 nan 0.000 0.452 1100 A N 3.583 126.512 122.820 0.182 0.000 2.486 1100 A HA 1.007 5.327 4.320 0.000 0.000 0.300 1100 A C -0.200 177.533 177.584 0.247 0.000 1.048 1100 A CA 0.017 52.173 52.037 0.199 0.000 0.696 1100 A CB 2.132 21.221 19.000 0.149 0.000 1.278 1100 A HN 1.280 nan 8.150 nan 0.000 0.405 1101 G N -0.744 108.202 108.800 0.244 0.000 2.608 1101 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 1101 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 1101 G C -2.225 172.842 174.900 0.278 0.000 1.425 1101 G CA -0.441 44.822 45.100 0.273 0.000 0.787 1101 G HN 1.372 nan 8.290 nan 0.000 0.484 1102 Y N 1.604 121.987 120.300 0.137 0.000 2.326 1102 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 1102 Y C -0.474 175.481 175.900 0.092 0.000 0.962 1102 Y CA -1.024 57.133 58.100 0.094 0.000 1.167 1102 Y CB 1.308 39.813 38.460 0.075 0.000 1.148 1102 Y HN 0.814 nan 8.280 nan 0.000 0.463 1103 D N 1.930 122.098 120.400 -0.387 0.000 2.569 1103 D HA 0.245 4.885 4.640 0.000 0.000 0.266 1103 D C -0.031 175.776 176.300 -0.822 0.000 1.164 1103 D CA -0.432 53.301 54.000 -0.445 0.000 1.071 1103 D CB 0.912 41.609 40.800 -0.172 0.000 1.183 1103 D HN 0.387 nan 8.370 nan 0.000 0.613 1104 D N -1.342 118.786 120.400 -0.454 0.000 2.240 1104 D HA -0.055 4.585 4.640 0.000 0.000 0.206 1104 D C 1.509 177.692 176.300 -0.196 0.000 0.963 1104 D CA 0.447 54.241 54.000 -0.344 0.000 0.863 1104 D CB 0.301 41.017 40.800 -0.141 0.000 0.973 1104 D HN 0.201 nan 8.370 nan 0.000 0.501 1105 K N 1.128 121.441 120.400 -0.145 0.000 1.967 1105 K HA -0.031 4.289 4.320 0.000 0.000 0.212 1105 K C 1.501 178.060 176.600 -0.070 0.000 1.044 1105 K CA 0.902 57.142 56.287 -0.078 0.000 0.942 1105 K CB -0.171 32.299 32.500 -0.051 0.000 0.726 1105 K HN 0.161 nan 8.250 nan 0.000 0.440 1106 N N 0.883 119.539 118.700 -0.074 0.000 2.424 1106 N HA -0.034 4.706 4.740 0.000 0.000 0.178 1106 N C 0.488 175.983 175.510 -0.025 0.000 1.060 1106 N CA 0.248 53.277 53.050 -0.035 0.000 0.901 1106 N CB 0.646 39.127 38.487 -0.010 0.000 0.979 1106 N HN 0.181 nan 8.380 nan 0.000 0.451 1107 K N -0.484 119.865 120.400 -0.086 0.000 4.636 1107 K HA -0.167 4.153 4.320 0.000 0.000 0.209 1107 K C 0.609 177.316 176.600 0.179 0.000 0.939 1107 K CA 1.606 57.922 56.287 0.048 0.000 0.667 1107 K CB -1.684 30.895 32.500 0.131 0.000 0.733 1107 K HN 0.325 nan 8.250 nan 0.000 0.724 1108 G N 2.221 111.109 108.800 0.146 0.000 2.360 1108 G HA2 0.368 4.328 3.960 0.000 0.000 0.279 1108 G HA3 0.368 4.328 3.960 0.000 0.000 0.279 1108 G C -0.825 174.131 174.900 0.095 0.000 1.189 1108 G CA -0.005 45.184 45.100 0.149 0.000 0.941 1108 G HN 0.283 nan 8.290 nan 0.000 0.445 1109 E N 1.121 121.381 120.200 0.099 0.000 2.256 1109 E HA 0.498 4.848 4.350 0.000 0.000 0.268 1109 E C -1.297 175.301 176.600 -0.002 0.000 0.877 1109 E CA -0.645 55.766 56.400 0.018 0.000 0.757 1109 E CB 2.955 32.699 29.700 0.074 0.000 1.183 1109 E HN 0.256 nan 8.360 nan 0.000 0.418 1110 V N 3.698 123.507 119.914 -0.177 0.000 2.686 1110 V HA 0.376 4.496 4.120 0.000 0.000 0.306 1110 V C -1.629 174.286 176.094 -0.298 0.000 1.065 1110 V CA -0.735 61.493 62.300 -0.120 0.000 0.894 1110 V CB 1.383 33.176 31.823 -0.051 0.000 1.004 1110 V HN 0.586 nan 8.190 nan 0.000 0.424 1111 Y N 1.860 122.162 120.300 0.003 0.000 2.361 1111 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 1111 Y C 0.383 176.270 175.900 -0.022 0.000 0.965 1111 Y CA -0.540 57.556 58.100 -0.005 0.000 1.091 1111 Y CB 2.312 40.771 38.460 -0.002 0.000 1.182 1111 Y HN 0.527 nan 8.280 nan 0.000 0.450 1112 T N 5.020 119.646 114.554 0.120 0.000 2.797 1112 T HA 0.656 5.006 4.350 0.000 0.000 0.279 1112 T C -0.788 173.990 174.700 0.129 0.000 0.991 1112 T CA -0.447 61.693 62.100 0.068 0.000 0.979 1112 T CB 0.142 69.008 68.868 -0.003 0.000 0.943 1112 T HN 0.535 nan 8.240 nan 0.000 0.444 1113 I N 8.967 129.580 120.570 0.071 0.000 2.428 1113 I HA 0.328 4.498 4.170 0.000 0.000 0.279 1113 I C -1.856 174.308 176.117 0.078 0.000 1.040 1113 I CA -2.311 59.045 61.300 0.092 0.000 1.171 1113 I CB 1.839 39.865 38.000 0.045 0.000 1.312 1113 I HN 0.491 nan 8.210 nan 0.000 0.470 1114 P HA 0.064 nan 4.420 nan 0.000 0.291 1114 P C 0.861 178.205 177.300 0.074 0.000 1.287 1114 P CA -0.263 62.880 63.100 0.072 0.000 0.767 1114 P CB 1.242 32.986 31.700 0.072 0.000 1.290 1115 L N -0.386 120.872 121.223 0.059 0.000 2.068 1115 L HA 0.020 4.360 4.340 0.000 0.000 0.204 1115 L C 2.835 179.749 176.870 0.072 0.000 1.076 1115 L CA 2.409 57.282 54.840 0.055 0.000 0.753 1115 L CB -1.776 40.304 42.059 0.036 0.000 0.910 1115 L HN 0.490 nan 8.230 nan 0.000 0.439 1116 G N -0.827 108.023 108.800 0.083 0.000 2.679 1116 G HA2 -0.184 3.776 3.960 0.000 0.000 0.222 1116 G HA3 -0.184 3.776 3.960 0.000 0.000 0.222 1116 G C 1.289 176.281 174.900 0.154 0.000 1.164 1116 G CA 1.395 46.561 45.100 0.110 0.000 0.769 1116 G HN 0.730 nan 8.290 nan 0.000 0.610 1117 G N -1.953 106.947 108.800 0.166 0.000 2.227 1117 G HA2 -0.024 3.936 3.960 0.000 0.000 0.168 1117 G HA3 -0.024 3.936 3.960 0.000 0.000 0.168 1117 G C 0.563 175.553 174.900 0.150 0.000 1.006 1117 G CA 0.655 45.875 45.100 0.201 0.000 0.684 1117 G HN 1.500 nan 8.290 nan 0.000 0.489 1118 S N -0.527 115.252 115.700 0.131 0.000 2.572 1118 S HA 0.538 5.008 4.470 0.000 0.000 0.267 1118 S C 0.202 174.774 174.600 -0.048 0.000 1.361 1118 S CA 0.388 58.602 58.200 0.024 0.000 1.009 1118 S CB 2.064 65.379 63.200 0.193 0.000 0.888 1118 S HN 1.249 nan 8.310 nan 0.000 0.553 1119 V N 1.669 121.382 119.914 -0.334 0.000 2.760 1119 V HA 0.475 4.595 4.120 0.000 0.000 0.309 1119 V C -0.866 174.919 176.094 -0.515 0.000 1.077 1119 V CA -0.690 61.475 62.300 -0.225 0.000 0.910 1119 V CB 1.633 33.401 31.823 -0.092 0.000 1.008 1119 V HN 0.971 nan 8.190 nan 0.000 0.424 1120 H N 2.804 121.920 119.070 0.075 0.000 2.840 1120 H HA 0.402 4.958 4.556 0.000 0.000 0.340 1120 H C -0.745 174.590 175.328 0.011 0.000 1.004 1120 H CA -0.709 55.358 56.048 0.032 0.000 1.288 1120 H CB 2.618 32.372 29.762 -0.013 0.000 1.607 1120 H HN 0.587 nan 8.280 nan 0.000 0.522 1121 K N 4.032 124.454 120.400 0.036 0.000 2.205 1121 K HA 0.525 4.845 4.320 0.000 0.000 0.279 1121 K C -1.003 175.497 176.600 -0.166 0.000 1.027 1121 K CA -0.299 55.857 56.287 -0.218 0.000 0.932 1121 K CB 0.672 32.984 32.500 -0.313 0.000 1.032 1121 K HN 0.503 nan 8.250 nan 0.000 0.466 1122 L N 4.277 125.365 121.223 -0.226 0.000 2.568 1122 L HA 0.308 4.648 4.340 0.000 0.000 0.257 1122 L C -2.070 174.703 176.870 -0.163 0.000 1.024 1122 L CA -1.882 52.848 54.840 -0.183 0.000 0.854 1122 L CB 2.308 44.228 42.059 -0.233 0.000 1.460 1122 L HN 0.476 nan 8.230 nan 0.000 0.409 1123 P HA -0.060 nan 4.420 nan 0.000 0.217 1123 P C -1.196 176.080 177.300 -0.040 0.000 1.151 1123 P CA 1.205 64.306 63.100 0.002 0.000 0.828 1123 P CB 0.120 31.896 31.700 0.126 0.000 0.788 1124 Y N -2.754 117.314 120.300 -0.386 0.000 2.609 1124 Y HA 0.778 5.328 4.550 0.000 0.000 0.336 1124 Y C -1.836 173.900 175.900 -0.273 0.000 1.129 1124 Y CA -2.289 55.585 58.100 -0.377 0.000 1.040 1124 Y CB 0.683 38.712 38.460 -0.718 0.000 1.310 1124 Y HN -0.094 nan 8.280 nan 0.000 0.460 1125 A N 3.901 126.569 122.820 -0.253 0.000 2.520 1125 A HA 0.773 5.093 4.320 0.000 0.000 0.298 1125 A C -1.337 176.145 177.584 -0.169 0.000 1.051 1125 A CA -0.655 51.181 52.037 -0.336 0.000 0.690 1125 A CB 1.132 19.995 19.000 -0.228 0.000 1.281 1125 A HN 1.251 nan 8.150 nan 0.000 0.402 1126 I N -1.019 119.408 120.570 -0.239 0.000 2.797 1126 I HA 0.992 5.162 4.170 0.000 0.000 0.307 1126 I C -0.097 175.937 176.117 -0.139 0.000 1.033 1126 I CA -0.735 60.462 61.300 -0.172 0.000 1.071 1126 I CB 1.964 39.820 38.000 -0.241 0.000 1.255 1126 I HN 1.103 nan 8.210 nan 0.000 0.445 1127 A N 2.544 125.326 122.820 -0.063 0.000 2.588 1127 A HA 0.880 5.200 4.320 0.000 0.000 0.309 1127 A C -0.134 177.452 177.584 0.004 0.000 1.173 1127 A CA -0.322 51.708 52.037 -0.012 0.000 0.631 1127 A CB 0.431 19.420 19.000 -0.017 0.000 1.364 1127 A HN 2.331 nan 8.150 nan 0.000 0.526 1128 G N -1.096 107.711 108.800 0.011 0.000 2.755 1128 G HA2 0.215 4.175 3.960 0.000 0.000 0.686 1128 G HA3 0.215 4.175 3.960 0.000 0.000 0.686 1128 G C 0.989 175.896 174.900 0.012 0.000 1.427 1128 G CA 0.790 45.898 45.100 0.014 0.000 0.873 1128 G HN 2.377 nan 8.290 nan 0.000 0.580 1129 S N 0.055 115.764 115.700 0.014 0.000 2.378 1129 S HA -0.100 4.370 4.470 0.000 0.000 0.229 1129 S C 2.502 177.086 174.600 -0.027 0.000 1.052 1129 S CA 2.625 60.827 58.200 0.004 0.000 1.084 1129 S CB -0.761 62.460 63.200 0.036 0.000 0.950 1129 S HN 2.372 nan 8.310 nan 0.000 0.440 1130 G N 0.269 109.091 108.800 0.036 0.000 3.155 1130 G HA2 0.176 4.136 3.960 0.000 0.000 0.213 1130 G HA3 0.176 4.136 3.960 0.000 0.000 0.213 1130 G C 1.359 176.276 174.900 0.028 0.000 1.196 1130 G CA 0.638 45.789 45.100 0.085 0.000 0.846 1130 G HN 0.763 nan 8.290 nan 0.000 0.516 1131 S N 0.263 115.958 115.700 -0.010 0.000 2.414 1131 S HA -0.148 4.322 4.470 0.000 0.000 0.227 1131 S C 2.372 177.063 174.600 0.153 0.000 1.022 1131 S CA 1.481 59.724 58.200 0.071 0.000 0.958 1131 S CB -0.731 62.525 63.200 0.092 0.000 0.797 1131 S HN 0.333 nan 8.310 nan 0.000 0.493 1132 T N 0.562 115.040 114.554 -0.126 0.000 2.822 1132 T HA -0.092 4.258 4.350 0.000 0.000 0.270 1132 T C 1.084 175.686 174.700 -0.164 0.000 1.064 1132 T CA 1.230 63.168 62.100 -0.269 0.000 1.131 1132 T CB -0.802 67.717 68.868 -0.582 0.000 0.858 1132 T HN 0.479 nan 8.240 nan 0.000 0.483 1133 F N 1.225 121.275 119.950 0.166 0.000 2.789 1133 F HA 0.407 4.934 4.527 0.000 0.000 0.300 1133 F C 1.849 177.734 175.800 0.142 0.000 1.132 1133 F CA -0.971 57.086 58.000 0.095 0.000 1.404 1133 F CB -0.400 38.656 39.000 0.094 0.000 1.114 1133 F HN 0.294 nan 8.300 nan 0.000 0.584 1134 I N -5.160 115.599 120.570 0.316 0.000 4.147 1134 I HA 0.157 4.327 4.170 0.000 0.000 0.329 1134 I C 1.163 177.416 176.117 0.227 0.000 1.424 1134 I CA -0.133 61.328 61.300 0.268 0.000 1.127 1134 I CB -0.697 37.432 38.000 0.214 0.000 1.128 1134 I HN -0.133 nan 8.210 nan 0.000 0.417 1135 Y N 3.035 123.396 120.300 0.102 0.000 2.241 1135 Y HA -0.114 4.436 4.550 0.000 0.000 0.286 1135 Y C 2.657 178.627 175.900 0.116 0.000 1.166 1135 Y CA 2.115 60.271 58.100 0.092 0.000 1.203 1135 Y CB -0.726 37.753 38.460 0.030 0.000 0.977 1135 Y HN 0.312 nan 8.280 nan 0.000 0.529 1136 G N -1.430 107.529 108.800 0.266 0.000 2.434 1136 G HA2 -0.324 3.636 3.960 0.000 0.000 0.214 1136 G HA3 -0.324 3.636 3.960 0.000 0.000 0.214 1136 G C 1.541 176.568 174.900 0.212 0.000 1.202 1136 G CA 0.878 46.098 45.100 0.200 0.000 0.788 1136 G HN 0.425 nan 8.290 nan 0.000 0.539 1137 Y N 1.070 121.433 120.300 0.105 0.000 2.165 1137 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 1137 Y C 2.850 178.818 175.900 0.113 0.000 1.155 1137 Y CA 1.157 59.308 58.100 0.085 0.000 1.164 1137 Y CB -0.633 37.861 38.460 0.057 0.000 0.978 1137 Y HN 0.261 nan 8.280 nan 0.000 0.513 1138 C N -0.214 119.115 119.300 0.049 0.000 2.462 1138 C HA -0.145 4.315 4.460 0.000 0.000 0.278 1138 C C 2.497 177.530 174.990 0.071 0.000 1.253 1138 C CA 1.392 60.437 59.018 0.045 0.000 1.713 1138 C CB -1.241 26.589 27.740 0.150 0.000 2.049 1138 C HN 0.647 nan 8.230 nan 0.000 0.477 1139 D N 0.202 120.693 120.400 0.152 0.000 2.221 1139 D HA -0.140 4.500 4.640 0.000 0.000 0.204 1139 D C 2.283 178.634 176.300 0.084 0.000 0.982 1139 D CA 1.133 55.234 54.000 0.169 0.000 0.857 1139 D CB 0.062 40.965 40.800 0.172 0.000 0.934 1139 D HN 0.268 nan 8.370 nan 0.000 0.475 1140 K N -0.240 120.180 120.400 0.032 0.000 2.166 1140 K HA 0.064 4.384 4.320 0.000 0.000 0.201 1140 K C 1.165 177.726 176.600 -0.066 0.000 1.052 1140 K CA 0.553 56.838 56.287 -0.003 0.000 0.969 1140 K CB 0.058 32.569 32.500 0.019 0.000 0.761 1140 K HN 0.113 nan 8.250 nan 0.000 0.459 1141 N N -0.375 118.239 118.700 -0.142 0.000 2.280 1141 N HA 0.024 4.764 4.740 0.000 0.000 0.192 1141 N C -0.198 175.206 175.510 -0.176 0.000 1.109 1141 N CA -0.123 52.830 53.050 -0.162 0.000 0.855 1141 N CB 0.146 38.391 38.487 -0.404 0.000 0.974 1141 N HN -0.009 nan 8.380 nan 0.000 0.482 1142 F N 1.380 121.076 119.950 -0.424 0.000 2.399 1142 F HA 0.426 4.953 4.527 0.000 0.000 0.342 1142 F C 0.216 175.721 175.800 -0.492 0.000 1.106 1142 F CA -0.549 56.941 58.000 -0.850 0.000 1.196 1142 F CB 0.606 38.949 39.000 -1.096 0.000 1.163 1142 F HN -0.250 nan 8.300 nan 0.000 0.547 1143 R N 3.658 123.207 120.500 -1.584 0.000 2.725 1143 R HA 0.263 4.603 4.340 0.000 0.000 0.277 1143 R C -1.026 174.443 176.300 -1.386 0.000 0.987 1143 R CA -1.042 54.382 56.100 -1.126 0.000 0.901 1143 R CB 2.085 32.036 30.300 -0.582 0.000 1.207 1143 R HN 0.693 nan 8.270 nan 0.000 0.463 1144 E N 0.767 120.553 120.200 -0.692 0.000 2.374 1144 E HA 0.064 4.414 4.350 0.000 0.000 0.260 1144 E C -0.510 175.958 176.600 -0.219 0.000 1.101 1144 E CA 0.089 56.287 56.400 -0.336 0.000 0.907 1144 E CB 0.427 30.075 29.700 -0.087 0.000 1.014 1144 E HN 0.544 nan 8.360 nan 0.000 0.427 1145 N N 1.231 119.888 118.700 -0.072 0.000 2.740 1145 N HA -0.206 4.534 4.740 0.000 0.000 0.248 1145 N C -0.724 174.777 175.510 -0.014 0.000 1.062 1145 N CA -0.124 52.917 53.050 -0.015 0.000 0.704 1145 N CB -0.822 37.644 38.487 -0.034 0.000 0.968 1145 N HN 0.365 nan 8.380 nan 0.000 0.547 1146 M N 0.197 119.796 119.600 -0.002 0.000 2.202 1146 M HA 0.200 4.680 4.480 0.000 0.000 0.316 1146 M C 1.188 177.583 176.300 0.159 0.000 1.138 1146 M CA -0.270 55.018 55.300 -0.020 0.000 1.151 1146 M CB 0.658 33.165 32.600 -0.156 0.000 1.422 1146 M HN 0.203 nan 8.290 nan 0.000 0.471 1147 S N 0.155 115.907 115.700 0.085 0.000 2.645 1147 S HA 0.198 4.668 4.470 0.000 0.000 0.266 1147 S C 0.775 175.453 174.600 0.129 0.000 1.258 1147 S CA -0.828 57.466 58.200 0.157 0.000 0.990 1147 S CB 1.462 64.701 63.200 0.066 0.000 0.967 1147 S HN 0.812 nan 8.310 nan 0.000 0.556 1148 K N 1.176 121.711 120.400 0.224 0.000 1.991 1148 K HA -0.242 4.078 4.320 0.000 0.000 0.212 1148 K C 2.038 178.567 176.600 -0.117 0.000 1.049 1148 K CA 2.116 58.453 56.287 0.083 0.000 0.932 1148 K CB -0.486 32.146 32.500 0.220 0.000 0.717 1148 K HN 0.906 nan 8.250 nan 0.000 0.441 1149 E N -0.003 120.179 120.200 -0.029 0.000 2.347 1149 E HA -0.133 4.217 4.350 0.000 0.000 0.196 1149 E C 1.587 178.153 176.600 -0.057 0.000 1.008 1149 E CA 0.924 57.302 56.400 -0.037 0.000 0.852 1149 E CB 0.046 29.747 29.700 0.003 0.000 0.783 1149 E HN 0.399 nan 8.360 nan 0.000 0.505 1150 E N 0.298 120.461 120.200 -0.061 0.000 2.106 1150 E HA -0.116 4.234 4.350 0.000 0.000 0.192 1150 E C 1.561 178.114 176.600 -0.079 0.000 0.984 1150 E CA 1.649 58.015 56.400 -0.057 0.000 0.806 1150 E CB 0.079 29.741 29.700 -0.063 0.000 0.750 1150 E HN 0.331 nan 8.360 nan 0.000 0.458 1151 T N 0.224 114.665 114.554 -0.188 0.000 2.937 1151 T HA -0.055 4.295 4.350 0.000 0.000 0.260 1151 T C 2.026 176.645 174.700 -0.134 0.000 1.051 1151 T CA 0.458 62.428 62.100 -0.215 0.000 1.141 1151 T CB 0.018 68.526 68.868 -0.599 0.000 0.879 1151 T HN -0.036 nan 8.240 nan 0.000 0.459 1152 V N 2.266 122.069 119.914 -0.185 0.000 2.332 1152 V HA -0.201 3.919 4.120 0.000 0.000 0.248 1152 V C 2.356 178.318 176.094 -0.220 0.000 1.055 1152 V CA 1.811 64.004 62.300 -0.177 0.000 1.038 1152 V CB -0.528 31.224 31.823 -0.119 0.000 0.651 1152 V HN 0.417 nan 8.190 nan 0.000 0.450 1153 D N -0.585 119.722 120.400 -0.156 0.000 2.097 1153 D HA -0.180 4.460 4.640 0.000 0.000 0.195 1153 D C 1.889 178.144 176.300 -0.075 0.000 0.989 1153 D CA 1.327 55.213 54.000 -0.190 0.000 0.827 1153 D CB -0.410 40.353 40.800 -0.061 0.000 0.966 1153 D HN 0.444 nan 8.370 nan 0.000 0.456 1154 F N 1.271 121.179 119.950 -0.070 0.000 2.154 1154 F HA -0.187 4.340 4.527 0.000 0.000 0.301 1154 F C 2.086 177.882 175.800 -0.008 0.000 1.087 1154 F CA 1.171 59.173 58.000 0.003 0.000 1.274 1154 F CB -0.219 38.744 39.000 -0.062 0.000 1.009 1154 F HN -0.091 nan 8.300 nan 0.000 0.485 1155 I N -0.192 120.287 120.570 -0.153 0.000 2.277 1155 I HA -0.228 3.942 4.170 0.000 0.000 0.243 1155 I C 2.479 178.409 176.117 -0.312 0.000 1.094 1155 I CA 1.082 62.221 61.300 -0.268 0.000 1.393 1155 I CB -0.456 37.452 38.000 -0.153 0.000 1.078 1155 I HN 0.013 nan 8.210 nan 0.000 0.417 1156 K N 0.147 120.313 120.400 -0.390 0.000 2.074 1156 K HA -0.244 4.076 4.320 0.000 0.000 0.209 1156 K C 2.035 178.435 176.600 -0.334 0.000 1.048 1156 K CA 1.833 57.829 56.287 -0.486 0.000 0.926 1156 K CB -0.118 31.956 32.500 -0.711 0.000 0.713 1156 K HN 0.436 nan 8.250 nan 0.000 0.444 1157 H N -1.237 117.737 119.070 -0.160 0.000 2.307 1157 H HA -0.006 4.550 4.556 0.000 0.000 0.303 1157 H C 2.347 177.587 175.328 -0.147 0.000 1.073 1157 H CA 1.414 57.395 56.048 -0.111 0.000 1.338 1157 H CB 0.076 29.860 29.762 0.036 0.000 1.389 1157 H HN 0.094 nan 8.280 nan 0.000 0.503 1158 S N 0.520 116.238 115.700 0.029 0.000 2.372 1158 S HA -0.166 4.304 4.470 0.000 0.000 0.227 1158 S C 2.075 176.639 174.600 -0.059 0.000 1.044 1158 S CA 1.220 59.414 58.200 -0.010 0.000 1.050 1158 S CB -0.255 62.769 63.200 -0.293 0.000 0.901 1158 S HN 0.266 nan 8.310 nan 0.000 0.447 1159 L N 1.218 122.361 121.223 -0.134 0.000 2.270 1159 L HA -0.001 4.339 4.340 0.000 0.000 0.210 1159 L C 2.672 179.448 176.870 -0.156 0.000 1.104 1159 L CA 0.970 55.723 54.840 -0.145 0.000 0.804 1159 L CB -0.641 41.289 42.059 -0.215 0.000 0.937 1159 L HN 0.425 nan 8.230 nan 0.000 0.450 1160 S N -0.326 115.299 115.700 -0.126 0.000 2.370 1160 S HA -0.229 4.241 4.470 0.000 0.000 0.226 1160 S C 1.955 176.562 174.600 0.012 0.000 1.033 1160 S CA 1.072 59.281 58.200 0.015 0.000 1.011 1160 S CB -0.090 63.167 63.200 0.095 0.000 0.852 1160 S HN 0.391 nan 8.310 nan 0.000 0.457 1161 Q N 1.340 121.131 119.800 -0.015 0.000 1.969 1161 Q HA 0.126 4.466 4.340 0.000 0.000 0.198 1161 Q C 2.813 178.908 176.000 0.157 0.000 0.978 1161 Q CA 1.537 57.369 55.803 0.050 0.000 0.830 1161 Q CB -1.351 27.442 28.738 0.092 0.000 0.896 1161 Q HN 0.683 nan 8.270 nan 0.000 0.431 1162 A N 1.103 124.042 122.820 0.198 0.000 1.985 1162 A HA -0.239 4.081 4.320 0.000 0.000 0.223 1162 A C 2.130 179.838 177.584 0.206 0.000 1.189 1162 A CA 1.855 54.060 52.037 0.279 0.000 0.658 1162 A CB -0.878 18.222 19.000 0.166 0.000 0.820 1162 A HN 0.377 nan 8.150 nan 0.000 0.464 1163 I N -1.526 119.085 120.570 0.070 0.000 2.584 1163 I HA -0.138 4.032 4.170 0.000 0.000 0.255 1163 I C 2.382 178.484 176.117 -0.025 0.000 1.145 1163 I CA 1.338 62.664 61.300 0.044 0.000 1.462 1163 I CB -0.172 37.853 38.000 0.043 0.000 1.102 1163 I HN 0.389 nan 8.210 nan 0.000 0.433 1164 K N 1.007 121.311 120.400 -0.160 0.000 2.009 1164 K HA -0.211 4.109 4.320 0.000 0.000 0.210 1164 K C 1.848 178.113 176.600 -0.559 0.000 1.049 1164 K CA 2.103 58.108 56.287 -0.471 0.000 0.929 1164 K CB -0.238 31.770 32.500 -0.820 0.000 0.714 1164 K HN 0.280 nan 8.250 nan 0.000 0.440 1165 W N 0.511 121.720 121.300 -0.151 0.000 2.737 1165 W HA 0.113 4.773 4.660 0.000 0.000 0.262 1165 W C 0.275 176.601 176.519 -0.321 0.000 1.282 1165 W CA -0.620 56.486 57.345 -0.398 0.000 1.386 1165 W CB 0.148 29.105 29.460 -0.839 0.000 1.099 1165 W HN 0.099 nan 8.180 nan 0.000 0.621 1166 D N -1.029 119.465 120.400 0.157 0.000 2.168 1166 D HA 0.333 4.973 4.640 0.000 0.000 0.246 1166 D C 1.186 177.567 176.300 0.135 0.000 1.050 1166 D CA -0.063 54.102 54.000 0.274 0.000 0.857 1166 D CB 1.713 42.772 40.800 0.432 0.000 1.169 1166 D HN -0.025 nan 8.370 nan 0.000 0.453 1167 G N 0.805 109.683 108.800 0.129 0.000 2.662 1167 G HA2 -0.070 3.890 3.960 0.000 0.000 0.212 1167 G HA3 -0.070 3.890 3.960 0.000 0.000 0.212 1167 G C 0.964 175.908 174.900 0.073 0.000 1.141 1167 G CA -0.142 45.004 45.100 0.077 0.000 0.797 1167 G HN 0.457 nan 8.290 nan 0.000 0.531 1168 S N 0.416 116.174 115.700 0.096 0.000 2.605 1168 S HA 0.363 4.833 4.470 0.000 0.000 0.217 1168 S C 0.394 175.035 174.600 0.068 0.000 0.958 1168 S CA -0.181 58.064 58.200 0.076 0.000 0.919 1168 S CB 0.254 63.503 63.200 0.081 0.000 0.780 1168 S HN 0.181 nan 8.310 nan 0.000 0.507 1169 S N -0.063 115.682 115.700 0.075 0.000 2.569 1169 S HA 0.874 5.344 4.470 0.000 0.000 0.280 1169 S C 0.131 174.759 174.600 0.046 0.000 1.111 1169 S CA -0.414 57.821 58.200 0.059 0.000 0.887 1169 S CB 2.158 65.406 63.200 0.081 0.000 1.095 1169 S HN 0.530 nan 8.310 nan 0.000 0.476 1170 G N -0.167 108.649 108.800 0.028 0.000 2.350 1170 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 1170 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 1170 G C -0.046 174.876 174.900 0.037 0.000 1.313 1170 G CA 0.289 45.416 45.100 0.045 0.000 0.903 1170 G HN 1.881 nan 8.290 nan 0.000 0.490 1171 G N -2.061 106.789 108.800 0.083 0.000 2.484 1171 G HA2 0.368 4.328 3.960 0.000 0.000 0.225 1171 G HA3 0.368 4.328 3.960 0.000 0.000 0.225 1171 G C 0.614 175.598 174.900 0.140 0.000 1.250 1171 G CA 1.171 46.322 45.100 0.085 0.000 0.926 1171 G HN 2.357 nan 8.290 nan 0.000 0.581 1172 V N -1.028 118.941 119.914 0.093 0.000 2.997 1172 V HA 0.789 4.909 4.120 0.000 0.000 0.311 1172 V C 0.968 177.018 176.094 -0.073 0.000 1.066 1172 V CA -0.925 61.421 62.300 0.077 0.000 1.039 1172 V CB 1.489 33.343 31.823 0.051 0.000 1.081 1172 V HN 0.887 nan 8.190 nan 0.000 0.467 1173 I N 2.270 122.756 120.570 -0.141 0.000 2.312 1173 I HA 0.479 4.649 4.170 0.000 0.000 0.290 1173 I C 0.383 176.462 176.117 -0.064 0.000 1.008 1173 I CA -0.262 60.931 61.300 -0.179 0.000 1.226 1173 I CB 0.989 38.814 38.000 -0.292 0.000 1.371 1173 I HN 0.647 nan 8.210 nan 0.000 0.468 1174 R N 6.539 127.003 120.500 -0.059 0.000 2.368 1174 R HA 0.695 5.035 4.340 0.000 0.000 0.302 1174 R C -0.657 175.622 176.300 -0.034 0.000 1.002 1174 R CA -0.304 55.775 56.100 -0.034 0.000 0.929 1174 R CB 1.633 31.920 30.300 -0.022 0.000 1.073 1174 R HN 0.553 nan 8.270 nan 0.000 0.464 1175 M N 1.591 121.177 119.600 -0.024 0.000 2.644 1175 M HA 0.529 5.009 4.480 0.000 0.000 0.304 1175 M C -1.266 174.967 176.300 -0.113 0.000 1.215 1175 M CA -1.115 54.154 55.300 -0.052 0.000 0.871 1175 M CB 2.732 35.326 32.600 -0.010 0.000 1.740 1175 M HN 0.217 nan 8.290 nan 0.000 0.464 1176 V N 2.134 121.943 119.914 -0.175 0.000 2.567 1176 V HA 0.379 4.499 4.120 0.000 0.000 0.298 1176 V C -0.922 175.018 176.094 -0.258 0.000 1.047 1176 V CA -0.801 61.308 62.300 -0.318 0.000 0.880 1176 V CB 2.040 33.493 31.823 -0.617 0.000 1.009 1176 V HN 0.606 nan 8.190 nan 0.000 0.429 1177 V N 6.238 126.036 119.914 -0.192 0.000 2.383 1177 V HA 0.458 4.578 4.120 0.000 0.000 0.275 1177 V C -0.450 175.580 176.094 -0.106 0.000 1.036 1177 V CA -0.529 61.716 62.300 -0.091 0.000 0.889 1177 V CB 1.517 33.324 31.823 -0.027 0.000 0.985 1177 V HN 0.538 nan 8.190 nan 0.000 0.459 1178 L N 6.357 127.546 121.223 -0.056 0.000 2.301 1178 L HA 0.636 4.976 4.340 0.000 0.000 0.278 1178 L C 0.442 177.195 176.870 -0.194 0.000 1.022 1178 L CA 0.391 55.195 54.840 -0.059 0.000 0.854 1178 L CB 1.158 43.236 42.059 0.031 0.000 1.226 1178 L HN 0.966 nan 8.230 nan 0.000 0.429 1179 T N -1.379 112.984 114.554 -0.318 0.000 2.742 1179 T HA 0.690 5.040 4.350 0.000 0.000 0.282 1179 T C 1.146 175.450 174.700 -0.660 0.000 1.025 1179 T CA -0.119 61.541 62.100 -0.733 0.000 1.020 1179 T CB 1.274 69.898 68.868 -0.406 0.000 1.317 1179 T HN 0.224 nan 8.240 nan 0.000 0.538 1180 A N 0.328 122.765 122.820 -0.640 0.000 1.908 1180 A HA 0.227 4.547 4.320 0.000 0.000 0.218 1180 A C 2.420 180.013 177.584 0.014 0.000 1.181 1180 A CA 1.910 53.955 52.037 0.013 0.000 0.627 1180 A CB -1.516 17.569 19.000 0.142 0.000 0.818 1180 A HN 1.281 nan 8.150 nan 0.000 0.445 1181 A N -1.811 120.978 122.820 -0.052 0.000 2.209 1181 A HA 0.456 4.776 4.320 0.000 0.000 0.212 1181 A C 1.312 178.897 177.584 0.000 0.000 1.158 1181 A CA 1.542 53.572 52.037 -0.012 0.000 0.742 1181 A CB -0.787 18.200 19.000 -0.020 0.000 0.790 1181 A HN 1.968 nan 8.150 nan 0.000 0.472 1182 G N -2.592 106.203 108.800 -0.009 0.000 2.325 1182 G HA2 0.253 4.213 3.960 0.000 0.000 0.285 1182 G HA3 0.253 4.213 3.960 0.000 0.000 0.285 1182 G C -1.180 173.726 174.900 0.010 0.000 1.303 1182 G CA -0.284 44.830 45.100 0.025 0.000 0.970 1182 G HN 0.569 nan 8.290 nan 0.000 0.490 1183 V N 1.147 121.082 119.914 0.036 0.000 2.370 1183 V HA 0.632 4.752 4.120 0.000 0.000 0.283 1183 V C 0.128 176.207 176.094 -0.026 0.000 1.023 1183 V CA -0.251 62.052 62.300 0.005 0.000 0.857 1183 V CB 1.365 33.252 31.823 0.107 0.000 0.985 1183 V HN 0.737 nan 8.190 nan 0.000 0.443 1184 E N 5.014 125.168 120.200 -0.077 0.000 2.185 1184 E HA 0.436 4.786 4.350 0.000 0.000 0.261 1184 E C -0.530 176.005 176.600 -0.109 0.000 0.879 1184 E CA -0.796 55.565 56.400 -0.065 0.000 0.756 1184 E CB 1.243 30.917 29.700 -0.043 0.000 1.152 1184 E HN 0.546 nan 8.360 nan 0.000 0.416 1185 R N 4.300 124.747 120.500 -0.089 0.000 2.297 1185 R HA 0.409 4.749 4.340 0.000 0.000 0.308 1185 R C -0.422 175.828 176.300 -0.084 0.000 1.029 1185 R CA -0.283 55.755 56.100 -0.103 0.000 0.929 1185 R CB 0.731 30.994 30.300 -0.061 0.000 1.046 1185 R HN 0.478 nan 8.270 nan 0.000 0.461 1186 L N 4.438 125.614 121.223 -0.078 0.000 2.322 1186 L HA 0.647 4.987 4.340 0.000 0.000 0.269 1186 L C -0.289 176.514 176.870 -0.111 0.000 1.012 1186 L CA -0.962 53.831 54.840 -0.079 0.000 0.815 1186 L CB 1.807 43.905 42.059 0.065 0.000 1.295 1186 L HN 0.578 nan 8.230 nan 0.000 0.438 1187 I N 0.876 121.271 120.570 -0.292 0.000 2.644 1187 I HA 0.425 4.595 4.170 0.000 0.000 0.291 1187 I C -1.746 173.944 176.117 -0.711 0.000 1.180 1187 I CA -0.203 60.878 61.300 -0.365 0.000 1.040 1187 I CB 2.067 39.826 38.000 -0.400 0.000 1.255 1187 I HN 0.349 nan 8.210 nan 0.000 0.422 1188 F N 6.539 126.231 119.950 -0.430 0.000 2.529 1188 F HA 0.528 5.055 4.527 0.000 0.000 0.320 1188 F C -0.730 174.918 175.800 -0.253 0.000 1.118 1188 F CA -0.465 57.337 58.000 -0.329 0.000 0.915 1188 F CB 1.550 40.466 39.000 -0.139 0.000 1.161 1188 F HN 0.256 nan 8.300 nan 0.000 0.445 1189 Y N 2.838 123.287 120.300 0.249 0.000 2.458 1189 Y HA 0.337 4.887 4.550 0.000 0.000 0.322 1189 Y C -1.558 174.476 175.900 0.223 0.000 1.259 1189 Y CA -2.140 56.081 58.100 0.202 0.000 1.302 1189 Y CB 0.133 38.636 38.460 0.072 0.000 1.314 1189 Y HN 0.353 nan 8.280 nan 0.000 0.509 1190 P HA -0.131 nan 4.420 nan 0.000 0.215 1190 P C 0.468 177.589 177.300 -0.298 0.000 1.153 1190 P CA 1.769 64.699 63.100 -0.283 0.000 0.853 1190 P CB 0.210 31.840 31.700 -0.118 0.000 0.788 1191 D N -1.291 119.065 120.400 -0.075 0.000 2.357 1191 D HA -0.183 4.457 4.640 0.000 0.000 0.216 1191 D C 1.834 178.104 176.300 -0.051 0.000 0.973 1191 D CA 0.968 54.926 54.000 -0.069 0.000 0.912 1191 D CB -0.114 40.671 40.800 -0.025 0.000 0.900 1191 D HN 0.392 nan 8.370 nan 0.000 0.501 1192 E N -1.156 119.041 120.200 -0.006 0.000 2.228 1192 E HA -0.078 4.272 4.350 0.000 0.000 0.197 1192 E C 1.551 178.182 176.600 0.051 0.000 0.909 1192 E CA -0.127 56.316 56.400 0.071 0.000 0.911 1192 E CB -0.007 29.819 29.700 0.209 0.000 0.887 1192 E HN 0.454 nan 8.360 nan 0.000 0.481 1193 Y N 0.290 120.609 120.300 0.031 0.000 2.516 1193 Y HA 0.280 4.830 4.550 0.000 0.000 0.291 1193 Y C 1.477 177.352 175.900 -0.041 0.000 1.131 1193 Y CA 0.539 58.620 58.100 -0.031 0.000 1.281 1193 Y CB -0.148 38.277 38.460 -0.058 0.000 1.013 1193 Y HN -0.018 nan 8.280 nan 0.000 0.554 1194 E N 0.252 120.226 120.200 -0.376 0.000 2.158 1194 E HA -0.135 4.215 4.350 0.000 0.000 0.191 1194 E C 1.077 177.598 176.600 -0.131 0.000 0.982 1194 E CA 0.599 56.831 56.400 -0.280 0.000 0.823 1194 E CB -0.009 29.462 29.700 -0.381 0.000 0.766 1194 E HN 0.334 nan 8.360 nan 0.000 0.468 1195 Q N 0.801 120.543 119.800 -0.097 0.000 2.292 1195 Q HA 0.144 4.484 4.340 0.000 0.000 0.235 1195 Q C -0.587 175.410 176.000 -0.005 0.000 0.910 1195 Q CA 0.282 56.056 55.803 -0.048 0.000 0.952 1195 Q CB -0.170 28.547 28.738 -0.034 0.000 1.089 1195 Q HN 0.128 nan 8.270 nan 0.000 0.431 1196 L N 0.000 121.228 121.223 0.008 0.000 2.949 1196 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1196 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1196 L CB 0.000 42.153 42.059 0.157 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502