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 1vsy_1_V 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 0.000 177.602 177.584 0.029 0.000 1.274 1001 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1001 A CB 0.000 19.015 19.000 0.024 0.000 0.831 1002 S N 0.151 115.862 115.700 0.018 0.000 2.465 1002 S HA 0.507 4.977 4.470 0.000 0.000 0.186 1002 S C -1.105 173.490 174.600 -0.009 0.000 0.839 1002 S CA 0.164 58.373 58.200 0.014 0.000 1.037 1002 S CB -0.475 62.741 63.200 0.026 0.000 1.407 1002 S HN 1.557 nan 8.310 nan 0.000 0.396 1003 I N 1.634 122.198 120.570 -0.010 0.000 2.934 1003 I HA 0.888 5.058 4.170 0.000 0.000 0.306 1003 I C -0.756 175.347 176.117 -0.022 0.000 1.110 1003 I CA -1.288 60.001 61.300 -0.017 0.000 1.019 1003 I CB 2.294 40.291 38.000 -0.006 0.000 1.227 1003 I HN 0.609 nan 8.210 nan 0.000 0.434 1004 M N 3.107 122.697 119.600 -0.017 0.000 2.773 1004 M HA 0.923 5.403 4.480 0.000 0.000 0.270 1004 M C -2.070 174.244 176.300 0.022 0.000 1.238 1004 M CA -0.619 54.681 55.300 0.000 0.000 0.832 1004 M CB 2.416 35.021 32.600 0.008 0.000 1.672 1004 M HN 0.882 nan 8.290 nan 0.000 0.480 1005 A N 1.287 124.139 122.820 0.054 0.000 2.517 1005 A HA 0.800 5.120 4.320 0.000 0.000 0.297 1005 A C -1.670 175.985 177.584 0.117 0.000 1.050 1005 A CA -0.677 51.402 52.037 0.070 0.000 0.694 1005 A CB 1.970 21.002 19.000 0.053 0.000 1.277 1005 A HN 0.794 nan 8.150 nan 0.000 0.400 1006 V N 1.543 121.539 119.914 0.137 0.000 2.735 1006 V HA 0.757 4.878 4.120 0.000 0.000 0.310 1006 V C 0.381 176.609 176.094 0.224 0.000 1.061 1006 V CA -0.229 62.183 62.300 0.186 0.000 0.913 1006 V CB 2.126 34.079 31.823 0.216 0.000 1.005 1006 V HN 1.168 nan 8.190 nan 0.000 0.428 1007 T N 1.244 115.972 114.554 0.290 0.000 2.929 1007 T HA 0.897 5.247 4.350 0.000 0.000 0.284 1007 T C -0.632 174.363 174.700 0.493 0.000 1.014 1007 T CA -0.404 61.915 62.100 0.365 0.000 1.051 1007 T CB 1.838 70.848 68.868 0.236 0.000 1.028 1007 T HN 0.867 nan 8.240 nan 0.000 0.485 1008 F N -0.989 119.002 119.950 0.068 0.000 3.129 1008 F HA 0.640 5.167 4.527 0.000 0.000 0.326 1008 F C 1.120 176.934 175.800 0.024 0.000 1.202 1008 F CA -1.939 56.074 58.000 0.022 0.000 0.929 1008 F CB 0.804 39.797 39.000 -0.012 0.000 1.473 1008 F HN 0.656 nan 8.300 nan 0.000 0.512 1009 K N -0.123 120.218 120.400 -0.098 0.000 2.074 1009 K HA -0.165 4.155 4.320 0.000 0.000 0.209 1009 K C 0.659 177.037 176.600 -0.371 0.000 1.048 1009 K CA 2.621 58.801 56.287 -0.177 0.000 0.926 1009 K CB -0.372 32.094 32.500 -0.057 0.000 0.713 1009 K HN 0.647 nan 8.250 nan 0.000 0.444 1010 D N -1.434 118.458 120.400 -0.848 0.000 2.367 1010 D HA 0.155 4.795 4.640 0.000 0.000 0.207 1010 D C 0.873 176.720 176.300 -0.754 0.000 1.034 1010 D CA 0.890 54.468 54.000 -0.702 0.000 0.861 1010 D CB 1.345 41.813 40.800 -0.553 0.000 0.943 1010 D HN 0.484 nan 8.370 nan 0.000 0.515 1011 G N -0.454 107.757 108.800 -0.983 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 -1.659 173.261 174.900 0.034 0.000 0.977 1011 G CA 0.114 45.013 45.100 -0.336 0.000 1.152 1011 G HN 0.122 nan 8.290 nan 0.000 0.479 1012 V N 0.690 120.783 119.914 0.298 0.000 3.012 1012 V HA 0.769 4.889 4.120 0.000 0.000 0.307 1012 V C -1.365 174.910 176.094 0.302 0.000 1.166 1012 V CA -0.802 61.722 62.300 0.373 0.000 0.974 1012 V CB 1.855 33.817 31.823 0.232 0.000 1.040 1012 V HN 0.685 nan 8.190 nan 0.000 0.428 1013 I N 5.923 126.596 120.570 0.171 0.000 2.498 1013 I HA 0.467 4.637 4.170 0.000 0.000 0.290 1013 I C -1.258 174.865 176.117 0.009 0.000 1.032 1013 I CA -0.715 60.600 61.300 0.026 0.000 1.073 1013 I CB 1.989 39.932 38.000 -0.094 0.000 1.251 1013 I HN 0.385 nan 8.210 nan 0.000 0.426 1014 L N 4.958 126.162 121.223 -0.033 0.000 2.322 1014 L HA 0.828 5.168 4.340 0.000 0.000 0.279 1014 L C 0.378 177.222 176.870 -0.044 0.000 1.036 1014 L CA -0.019 54.808 54.840 -0.021 0.000 0.807 1014 L CB 1.788 43.836 42.059 -0.019 0.000 1.226 1014 L HN 0.679 nan 8.230 nan 0.000 0.433 1015 G N 0.803 109.584 108.800 -0.031 0.000 2.659 1015 G HA2 0.877 4.837 3.960 0.000 0.000 0.296 1015 G HA3 0.877 4.837 3.960 0.000 0.000 0.296 1015 G C -1.881 172.992 174.900 -0.046 0.000 1.369 1015 G CA -0.106 44.961 45.100 -0.055 0.000 0.937 1015 G HN 0.848 nan 8.290 nan 0.000 0.485 1016 A N 0.817 123.602 122.820 -0.058 0.000 2.599 1016 A HA 0.789 5.109 4.320 0.000 0.000 0.290 1016 A C -0.606 176.933 177.584 -0.075 0.000 1.101 1016 A CA -0.399 51.609 52.037 -0.047 0.000 0.674 1016 A CB 1.295 20.288 19.000 -0.011 0.000 1.277 1016 A HN 0.901 nan 8.150 nan 0.000 0.419 1017 D N -0.678 119.684 120.400 -0.063 0.000 2.453 1017 D HA 0.445 5.085 4.640 0.000 0.000 0.282 1017 D C 0.473 176.756 176.300 -0.029 0.000 1.222 1017 D CA 0.404 54.361 54.000 -0.072 0.000 1.079 1017 D CB 1.123 41.888 40.800 -0.059 0.000 1.128 1017 D HN 0.958 nan 8.370 nan 0.000 0.568 1018 S N -1.950 113.742 115.700 -0.013 0.000 3.025 1018 S HA 0.170 4.640 4.470 0.000 0.000 0.251 1018 S C 0.007 174.615 174.600 0.013 0.000 0.954 1018 S CA -0.852 57.353 58.200 0.009 0.000 1.092 1018 S CB -0.136 63.074 63.200 0.017 0.000 1.079 1018 S HN 0.530 nan 8.310 nan 0.000 0.543 1019 R N 2.382 122.888 120.500 0.010 0.000 2.310 1019 R HA 0.408 4.748 4.340 0.000 0.000 0.316 1019 R C -0.785 175.522 176.300 0.012 0.000 1.004 1019 R CA -0.045 56.059 56.100 0.007 0.000 0.900 1019 R CB 0.741 31.046 30.300 0.008 0.000 1.152 1019 R HN 0.403 nan 8.270 nan 0.000 0.513 1020 T N 0.857 115.418 114.554 0.012 0.000 2.733 1020 T HA 0.267 4.617 4.350 0.000 0.000 0.294 1020 T C 0.255 174.965 174.700 0.017 0.000 0.956 1020 T CA -0.636 61.478 62.100 0.022 0.000 0.987 1020 T CB 1.386 70.273 68.868 0.032 0.000 0.920 1020 T HN 0.528 nan 8.240 nan 0.000 0.470 1021 T N 0.122 114.693 114.554 0.029 0.000 2.797 1021 T HA 0.614 4.964 4.350 0.000 0.000 0.279 1021 T C 0.044 174.783 174.700 0.066 0.000 0.991 1021 T CA -0.773 61.350 62.100 0.038 0.000 0.979 1021 T CB 1.261 70.151 68.868 0.035 0.000 0.943 1021 T HN 0.816 nan 8.240 nan 0.000 0.444 1022 T N 0.927 115.542 114.554 0.102 0.000 2.821 1022 T HA 0.667 5.017 4.350 0.000 0.000 0.307 1022 T C 1.057 175.827 174.700 0.116 0.000 1.034 1022 T CA 0.129 62.290 62.100 0.101 0.000 0.953 1022 T CB 0.317 69.248 68.868 0.105 0.000 0.968 1022 T HN 1.819 nan 8.240 nan 0.000 0.462 1023 G N 3.147 111.998 108.800 0.086 0.000 2.509 1023 G HA2 -0.031 3.929 3.960 0.000 0.000 0.256 1023 G HA3 -0.031 3.929 3.960 0.000 0.000 0.256 1023 G C 0.832 175.786 174.900 0.090 0.000 1.152 1023 G CA -0.002 45.148 45.100 0.084 0.000 0.951 1023 G HN 1.666 nan 8.290 nan 0.000 0.559 1024 A N -1.007 121.877 122.820 0.106 0.000 2.303 1024 A HA 0.607 4.927 4.320 0.000 0.000 0.217 1024 A C 0.608 178.271 177.584 0.131 0.000 1.205 1024 A CA 1.191 53.287 52.037 0.098 0.000 0.875 1024 A CB 0.049 19.101 19.000 0.086 0.000 0.910 1024 A HN 1.484 nan 8.150 nan 0.000 0.501 1025 Y N 0.430 120.745 120.300 0.025 0.000 2.320 1025 Y HA 0.540 5.090 4.550 0.000 0.000 0.334 1025 Y C -0.150 175.766 175.900 0.027 0.000 1.055 1025 Y CA -1.150 56.964 58.100 0.024 0.000 1.143 1025 Y CB 0.599 39.072 38.460 0.021 0.000 1.193 1025 Y HN 0.121 nan 8.280 nan 0.000 0.477 1026 I N 7.659 127.890 120.570 -0.565 0.000 2.278 1026 I HA 0.145 4.315 4.170 0.000 0.000 0.296 1026 I C 1.026 176.767 176.117 -0.626 0.000 1.121 1026 I CA 0.104 61.149 61.300 -0.425 0.000 1.267 1026 I CB 0.625 38.448 38.000 -0.295 0.000 1.447 1026 I HN 0.909 nan 8.210 nan 0.000 0.509 1027 A N 5.328 128.022 122.820 -0.210 0.000 1.930 1027 A HA -0.110 4.210 4.320 0.000 0.000 0.217 1027 A C 0.946 178.532 177.584 0.002 0.000 1.175 1027 A CA 1.260 53.322 52.037 0.042 0.000 0.627 1027 A CB -0.211 18.901 19.000 0.186 0.000 0.815 1027 A HN 0.707 nan 8.150 nan 0.000 0.443 1028 N N -1.600 117.084 118.700 -0.028 0.000 2.397 1028 N HA 0.387 5.127 4.740 0.000 0.000 0.291 1028 N C -0.022 175.473 175.510 -0.024 0.000 1.065 1028 N CA -0.543 52.502 53.050 -0.009 0.000 0.884 1028 N CB 1.160 39.661 38.487 0.023 0.000 1.551 1028 N HN 0.226 nan 8.380 nan 0.000 0.487 1029 R N 1.440 121.927 120.500 -0.022 0.000 2.507 1029 R HA 0.267 4.607 4.340 0.000 0.000 0.298 1029 R C -0.270 176.042 176.300 0.020 0.000 0.999 1029 R CA -0.045 56.048 56.100 -0.011 0.000 1.082 1029 R CB -0.109 30.178 30.300 -0.022 0.000 1.246 1029 R HN 0.253 nan 8.270 nan 0.000 0.553 1030 V N -3.188 116.742 119.914 0.026 0.000 3.070 1030 V HA 0.248 4.368 4.120 0.000 0.000 0.355 1030 V C -0.048 176.070 176.094 0.040 0.000 1.400 1030 V CA -0.734 61.590 62.300 0.040 0.000 1.170 1030 V CB 0.298 32.150 31.823 0.048 0.000 1.169 1030 V HN 0.075 nan 8.190 nan 0.000 0.554 1031 T N 2.056 116.631 114.554 0.034 0.000 2.934 1031 T HA 0.101 4.451 4.350 0.000 0.000 0.306 1031 T C 0.017 174.745 174.700 0.047 0.000 1.042 1031 T CA 0.909 63.033 62.100 0.040 0.000 1.145 1031 T CB 0.715 69.605 68.868 0.036 0.000 0.982 1031 T HN 0.526 nan 8.240 nan 0.000 0.544 1032 D N 2.271 122.707 120.400 0.060 0.000 2.494 1032 D HA 0.137 4.777 4.640 0.000 0.000 0.217 1032 D C 0.949 177.302 176.300 0.089 0.000 1.153 1032 D CA -0.317 53.730 54.000 0.078 0.000 0.954 1032 D CB 0.301 41.159 40.800 0.097 0.000 1.034 1032 D HN 0.379 nan 8.370 nan 0.000 0.518 1033 K N 1.873 122.318 120.400 0.074 0.000 2.525 1033 K HA 0.087 4.407 4.320 0.000 0.000 0.192 1033 K C 0.384 177.048 176.600 0.106 0.000 1.029 1033 K CA 0.230 56.562 56.287 0.075 0.000 1.029 1033 K CB 0.488 33.016 32.500 0.047 0.000 0.814 1033 K HN 0.388 nan 8.250 nan 0.000 0.503 1034 L N 1.999 123.308 121.223 0.144 0.000 2.259 1034 L HA 0.186 4.527 4.340 0.000 0.000 0.288 1034 L C -0.179 176.923 176.870 0.387 0.000 1.051 1034 L CA -0.192 54.793 54.840 0.241 0.000 0.824 1034 L CB 1.123 43.291 42.059 0.181 0.000 1.206 1034 L HN -0.114 nan 8.230 nan 0.000 0.429 1035 T N 3.102 117.863 114.554 0.345 0.000 2.856 1035 T HA 0.386 4.736 4.350 0.000 0.000 0.283 1035 T C -0.331 174.383 174.700 0.023 0.000 1.008 1035 T CA -0.620 61.592 62.100 0.187 0.000 0.997 1035 T CB 2.218 71.161 68.868 0.124 0.000 0.992 1035 T HN 0.432 nan 8.240 nan 0.000 0.454 1036 R N 2.626 122.870 120.500 -0.426 0.000 2.295 1036 R HA 0.463 4.803 4.340 0.000 0.000 0.324 1036 R C 0.448 176.479 176.300 -0.447 0.000 0.968 1036 R CA -0.388 55.100 56.100 -1.020 0.000 0.837 1036 R CB 0.800 30.006 30.300 -1.823 0.000 1.133 1036 R HN 0.568 nan 8.270 nan 0.000 0.450 1037 V N 0.546 120.306 119.914 -0.257 0.000 3.643 1037 V HA 0.363 4.483 4.120 0.000 0.000 0.280 1037 V C -0.243 175.869 176.094 0.030 0.000 1.351 1037 V CA 0.165 62.433 62.300 -0.053 0.000 1.073 1037 V CB -0.669 31.203 31.823 0.082 0.000 0.863 1037 V HN 0.892 nan 8.190 nan 0.000 0.436 1038 H N -1.571 117.389 119.070 -0.183 0.000 3.020 1038 H HA 0.289 4.845 4.556 0.000 0.000 0.303 1038 H C 0.274 175.588 175.328 -0.023 0.000 1.332 1038 H CA -0.138 55.864 56.048 -0.077 0.000 1.282 1038 H CB 1.179 30.938 29.762 -0.005 0.000 1.928 1038 H HN -0.027 nan 8.280 nan 0.000 0.519 1039 D N 1.586 121.800 120.400 -0.311 0.000 2.968 1039 D HA -0.244 4.396 4.640 0.000 0.000 0.215 1039 D C 0.187 176.659 176.300 0.287 0.000 1.086 1039 D CA 2.287 56.281 54.000 -0.009 0.000 0.891 1039 D CB 0.109 40.906 40.800 -0.004 0.000 1.019 1039 D HN 0.476 nan 8.370 nan 0.000 0.494 1040 K N -0.586 120.030 120.400 0.360 0.000 3.045 1040 K HA 0.395 4.715 4.320 0.000 0.000 0.211 1040 K C -0.576 176.293 176.600 0.449 0.000 1.141 1040 K CA -0.089 56.462 56.287 0.439 0.000 1.036 1040 K CB 1.031 33.755 32.500 0.374 0.000 0.851 1040 K HN 0.149 nan 8.250 nan 0.000 0.462 1041 I N 1.111 121.955 120.570 0.457 0.000 2.476 1041 I HA 0.341 4.511 4.170 0.000 0.000 0.281 1041 I C -1.170 175.176 176.117 0.382 0.000 1.040 1041 I CA -0.777 60.754 61.300 0.385 0.000 1.094 1041 I CB 0.802 38.947 38.000 0.242 0.000 1.219 1041 I HN 0.054 nan 8.210 nan 0.000 0.450 1042 W N 5.701 127.091 121.300 0.150 0.000 2.762 1042 W HA 0.688 5.348 4.660 0.000 0.000 0.355 1042 W C -0.008 176.570 176.519 0.097 0.000 1.124 1042 W CA -0.786 56.636 57.345 0.129 0.000 1.141 1042 W CB 1.227 30.747 29.460 0.101 0.000 1.432 1042 W HN 0.505 nan 8.180 nan 0.000 0.586 1043 C N -0.791 118.699 119.300 0.317 0.000 2.848 1043 C HA 0.890 5.350 4.460 0.000 0.000 0.317 1043 C C -0.525 174.537 174.990 0.120 0.000 1.260 1043 C CA -1.040 58.045 59.018 0.113 0.000 1.656 1043 C CB 0.803 28.521 27.740 -0.036 0.000 2.174 1043 C HN 0.622 nan 8.230 nan 0.000 0.479 1044 C N 2.068 121.386 119.300 0.029 0.000 2.298 1044 C HA 0.683 5.143 4.460 0.000 0.000 0.323 1044 C C 0.382 175.376 174.990 0.006 0.000 1.284 1044 C CA -0.344 58.695 59.018 0.035 0.000 1.577 1044 C CB -0.116 27.636 27.740 0.019 0.000 2.249 1044 C HN 0.941 nan 8.230 nan 0.000 0.497 1045 R N 2.054 122.575 120.500 0.035 0.000 2.428 1045 R HA 0.685 5.025 4.340 0.000 0.000 0.294 1045 R C -0.189 176.128 176.300 0.029 0.000 1.000 1045 R CA 0.105 56.226 56.100 0.035 0.000 0.960 1045 R CB 1.595 31.932 30.300 0.061 0.000 1.076 1045 R HN 0.909 nan 8.270 nan 0.000 0.475 1046 S N 0.647 116.363 115.700 0.027 0.000 2.542 1046 S HA 0.751 5.221 4.470 0.000 0.000 0.276 1046 S C -0.258 174.360 174.600 0.030 0.000 1.148 1046 S CA -0.067 58.149 58.200 0.026 0.000 0.886 1046 S CB 2.005 65.215 63.200 0.017 0.000 1.109 1046 S HN 1.029 nan 8.310 nan 0.000 0.458 1047 G N 1.498 110.317 108.800 0.031 0.000 2.384 1047 G HA2 0.172 4.132 3.960 0.000 0.000 0.204 1047 G HA3 0.172 4.132 3.960 0.000 0.000 0.204 1047 G C -0.133 174.789 174.900 0.037 0.000 1.237 1047 G CA -0.296 44.824 45.100 0.033 0.000 1.060 1047 G HN 1.946 nan 8.290 nan 0.000 0.514 1048 S N 0.631 116.354 115.700 0.038 0.000 2.544 1048 S HA 0.429 4.899 4.470 0.000 0.000 0.290 1048 S C 1.784 176.410 174.600 0.044 0.000 1.276 1048 S CA 0.880 59.103 58.200 0.039 0.000 1.075 1048 S CB 0.640 63.862 63.200 0.036 0.000 0.849 1048 S HN 2.100 nan 8.310 nan 0.000 0.494 1049 A N 5.317 128.162 122.820 0.043 0.000 1.972 1049 A HA 0.097 4.417 4.320 0.000 0.000 0.219 1049 A C 2.329 179.941 177.584 0.046 0.000 1.169 1049 A CA 1.639 53.703 52.037 0.046 0.000 0.635 1049 A CB -1.083 17.944 19.000 0.045 0.000 0.810 1049 A HN 1.138 nan 8.150 nan 0.000 0.446 1050 A N -0.234 122.610 122.820 0.041 0.000 1.968 1050 A HA -0.086 4.234 4.320 0.000 0.000 0.217 1050 A C 1.716 179.324 177.584 0.039 0.000 1.169 1050 A CA 1.756 53.815 52.037 0.037 0.000 0.638 1050 A CB -0.348 18.670 19.000 0.030 0.000 0.812 1050 A HN 0.445 nan 8.150 nan 0.000 0.446 1051 D N -0.458 119.968 120.400 0.044 0.000 2.144 1051 D HA -0.080 4.560 4.640 0.000 0.000 0.207 1051 D C 2.431 178.773 176.300 0.070 0.000 0.970 1051 D CA 2.239 56.269 54.000 0.050 0.000 0.853 1051 D CB -0.863 39.965 40.800 0.047 0.000 1.007 1051 D HN 0.547 nan 8.370 nan 0.000 0.469 1052 T N -0.943 113.656 114.554 0.076 0.000 2.759 1052 T HA -0.197 4.153 4.350 0.000 0.000 0.269 1052 T C 1.937 176.703 174.700 0.109 0.000 1.042 1052 T CA 1.231 63.392 62.100 0.102 0.000 1.140 1052 T CB -0.374 68.545 68.868 0.085 0.000 0.864 1052 T HN 0.111 nan 8.240 nan 0.000 0.455 1053 Q N 0.914 120.761 119.800 0.079 0.000 2.050 1053 Q HA 0.065 4.405 4.340 0.000 0.000 0.202 1053 Q C 2.881 178.918 176.000 0.061 0.000 0.980 1053 Q CA 1.490 57.335 55.803 0.070 0.000 0.840 1053 Q CB -0.498 28.271 28.738 0.052 0.000 0.898 1053 Q HN 0.734 nan 8.270 nan 0.000 0.424 1054 A N 0.713 123.563 122.820 0.051 0.000 1.908 1054 A HA -0.197 4.123 4.320 0.000 0.000 0.218 1054 A C 2.006 179.612 177.584 0.037 0.000 1.181 1054 A CA 1.272 53.329 52.037 0.033 0.000 0.627 1054 A CB -0.646 18.369 19.000 0.026 0.000 0.818 1054 A HN 0.314 nan 8.150 nan 0.000 0.445 1055 I N -0.360 120.249 120.570 0.066 0.000 2.163 1055 I HA -0.258 3.912 4.170 0.000 0.000 0.240 1055 I C 3.015 179.150 176.117 0.029 0.000 1.081 1055 I CA 1.096 62.435 61.300 0.065 0.000 1.353 1055 I CB -0.410 37.682 38.000 0.154 0.000 1.054 1055 I HN 0.340 nan 8.210 nan 0.000 0.407 1056 A N 0.447 123.349 122.820 0.137 0.000 1.917 1056 A HA -0.293 4.027 4.320 0.000 0.000 0.219 1056 A C 1.963 179.565 177.584 0.031 0.000 1.182 1056 A CA 2.358 54.475 52.037 0.133 0.000 0.633 1056 A CB -0.779 18.351 19.000 0.216 0.000 0.819 1056 A HN 0.372 nan 8.150 nan 0.000 0.448 1057 D N -0.091 120.330 120.400 0.034 0.000 2.133 1057 D HA -0.145 4.495 4.640 0.000 0.000 0.195 1057 D C 1.775 178.085 176.300 0.017 0.000 0.997 1057 D CA 1.340 55.350 54.000 0.017 0.000 0.840 1057 D CB -0.292 40.513 40.800 0.008 0.000 0.947 1057 D HN 0.548 nan 8.370 nan 0.000 0.452 1058 I N -0.104 120.471 120.570 0.008 0.000 2.500 1058 I HA -0.146 4.024 4.170 0.000 0.000 0.252 1058 I C 2.184 178.386 176.117 0.141 0.000 1.142 1058 I CA 0.300 61.629 61.300 0.048 0.000 1.451 1058 I CB 0.100 38.123 38.000 0.039 0.000 1.093 1058 I HN -0.100 nan 8.210 nan 0.000 0.430 1059 V N 0.580 120.471 119.914 -0.039 0.000 2.453 1059 V HA -0.270 3.850 4.120 0.000 0.000 0.247 1059 V C 2.454 178.537 176.094 -0.019 0.000 1.048 1059 V CA 1.701 63.916 62.300 -0.141 0.000 1.049 1059 V CB -0.532 30.895 31.823 -0.660 0.000 0.672 1059 V HN 0.480 nan 8.190 nan 0.000 0.457 1060 Q N -0.733 119.070 119.800 0.005 0.000 2.181 1060 Q HA -0.275 4.065 4.340 0.000 0.000 0.205 1060 Q C 2.141 178.188 176.000 0.077 0.000 0.980 1060 Q CA 2.369 58.190 55.803 0.031 0.000 0.862 1060 Q CB -0.300 28.448 28.738 0.017 0.000 0.905 1060 Q HN 0.804 nan 8.270 nan 0.000 0.429 1061 Y N -0.214 120.063 120.300 -0.037 0.000 2.114 1061 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 1061 Y C 2.182 178.044 175.900 -0.063 0.000 1.119 1061 Y CA 2.015 60.075 58.100 -0.067 0.000 1.108 1061 Y CB -0.625 37.765 38.460 -0.116 0.000 0.995 1061 Y HN 0.215 nan 8.280 nan 0.000 0.491 1062 H N 0.553 119.611 119.070 -0.020 0.000 2.400 1062 H HA -0.216 4.340 4.556 0.000 0.000 0.295 1062 H C 2.245 177.491 175.328 -0.137 0.000 1.118 1062 H CA 2.308 58.267 56.048 -0.150 0.000 1.256 1062 H CB -0.295 29.460 29.762 -0.012 0.000 1.365 1062 H HN 0.421 nan 8.280 nan 0.000 0.502 1063 L N 0.092 121.325 121.223 0.016 0.000 2.131 1063 L HA -0.090 4.250 4.340 0.000 0.000 0.206 1063 L C 2.583 179.481 176.870 0.047 0.000 1.087 1063 L CA 0.841 55.679 54.840 -0.004 0.000 0.767 1063 L CB -0.342 41.693 42.059 -0.040 0.000 0.917 1063 L HN 0.251 nan 8.230 nan 0.000 0.441 1064 E N 0.698 120.902 120.200 0.006 0.000 2.153 1064 E HA -0.264 4.086 4.350 0.000 0.000 0.194 1064 E C 2.161 178.710 176.600 -0.085 0.000 0.988 1064 E CA 1.078 57.476 56.400 -0.004 0.000 0.811 1064 E CB 0.100 29.782 29.700 -0.030 0.000 0.746 1064 E HN 0.280 nan 8.360 nan 0.000 0.466 1065 L N -0.009 121.085 121.223 -0.215 0.000 2.162 1065 L HA -0.053 4.287 4.340 0.000 0.000 0.205 1065 L C 2.088 178.842 176.870 -0.193 0.000 1.086 1065 L CA 1.487 56.161 54.840 -0.275 0.000 0.778 1065 L CB -0.790 40.971 42.059 -0.497 0.000 0.928 1065 L HN 0.230 nan 8.230 nan 0.000 0.446 1066 Y N 0.163 120.345 120.300 -0.197 0.000 2.207 1066 Y HA -0.250 4.300 4.550 0.000 0.000 0.287 1066 Y C 2.281 178.106 175.900 -0.125 0.000 1.156 1066 Y CA 2.308 60.337 58.100 -0.117 0.000 1.182 1066 Y CB -0.609 37.853 38.460 0.004 0.000 0.979 1066 Y HN 0.213 nan 8.280 nan 0.000 0.521 1067 T N -0.744 113.896 114.554 0.144 0.000 2.737 1067 T HA -0.178 4.172 4.350 0.000 0.000 0.265 1067 T C 2.122 176.792 174.700 -0.050 0.000 1.038 1067 T CA 1.540 63.702 62.100 0.103 0.000 1.144 1067 T CB -0.509 68.473 68.868 0.191 0.000 0.866 1067 T HN 0.322 nan 8.240 nan 0.000 0.434 1068 S N 1.458 117.093 115.700 -0.109 0.000 2.369 1068 S HA -0.207 4.263 4.470 0.000 0.000 0.225 1068 S C 2.261 176.724 174.600 -0.228 0.000 1.043 1068 S CA 1.483 59.593 58.200 -0.150 0.000 1.074 1068 S CB -0.338 62.761 63.200 -0.170 0.000 0.962 1068 S HN 0.605 nan 8.310 nan 0.000 0.433 1069 Q N -0.866 118.675 119.800 -0.431 0.000 2.013 1069 Q HA 0.009 4.349 4.340 0.000 0.000 0.195 1069 Q C 1.755 177.505 176.000 -0.417 0.000 0.974 1069 Q CA 1.193 56.646 55.803 -0.584 0.000 0.826 1069 Q CB -0.250 27.740 28.738 -1.247 0.000 0.895 1069 Q HN 0.608 nan 8.270 nan 0.000 0.448 1070 Y N -0.445 119.663 120.300 -0.320 0.000 2.497 1070 Y HA 0.359 4.909 4.550 0.000 0.000 0.265 1070 Y C 1.220 176.942 175.900 -0.296 0.000 1.111 1070 Y CA 0.362 58.220 58.100 -0.403 0.000 1.288 1070 Y CB 0.382 38.397 38.460 -0.742 0.000 1.082 1070 Y HN 0.291 nan 8.280 nan 0.000 0.536 1071 G N -0.304 108.436 108.800 -0.100 0.000 2.337 1071 G HA2 -0.119 3.841 3.960 0.000 0.000 0.197 1071 G HA3 -0.119 3.841 3.960 0.000 0.000 0.197 1071 G C -0.678 174.326 174.900 0.172 0.000 1.238 1071 G CA -0.651 44.472 45.100 0.038 0.000 1.119 1071 G HN 0.056 nan 8.290 nan 0.000 0.514 1072 T N 2.388 117.041 114.554 0.166 0.000 2.884 1072 T HA 0.578 4.928 4.350 0.000 0.000 0.298 1072 T C -2.455 172.340 174.700 0.159 0.000 0.998 1072 T CA -0.508 61.680 62.100 0.147 0.000 1.124 1072 T CB 1.433 70.376 68.868 0.125 0.000 0.931 1072 T HN 0.548 nan 8.240 nan 0.000 0.531 1073 P HA 0.315 nan 4.420 nan 0.000 0.293 1073 P C -0.076 177.114 177.300 -0.184 0.000 1.300 1073 P CA -0.752 62.190 63.100 -0.265 0.000 0.792 1073 P CB 0.621 31.966 31.700 -0.593 0.000 0.925 1074 S N 1.355 116.977 115.700 -0.130 0.000 2.573 1074 S HA 0.019 4.489 4.470 0.000 0.000 0.277 1074 S C 1.183 175.736 174.600 -0.078 0.000 1.346 1074 S CA 0.045 58.205 58.200 -0.068 0.000 1.034 1074 S CB -0.317 62.858 63.200 -0.040 0.000 0.879 1074 S HN 0.457 nan 8.310 nan 0.000 0.528 1075 T N 0.972 115.529 114.554 0.005 0.000 2.788 1075 T HA -0.155 4.195 4.350 0.000 0.000 0.268 1075 T C 1.628 176.315 174.700 -0.023 0.000 1.044 1075 T CA 1.592 63.730 62.100 0.063 0.000 1.139 1075 T CB -0.545 68.436 68.868 0.187 0.000 0.867 1075 T HN 0.852 nan 8.240 nan 0.000 0.454 1076 E N 0.523 120.696 120.200 -0.045 0.000 2.114 1076 E HA -0.213 4.137 4.350 0.000 0.000 0.199 1076 E C 2.065 178.469 176.600 -0.326 0.000 1.008 1076 E CA 1.551 57.771 56.400 -0.301 0.000 0.810 1076 E CB -0.127 29.521 29.700 -0.087 0.000 0.739 1076 E HN 0.404 nan 8.360 nan 0.000 0.456 1077 T N 0.359 114.780 114.554 -0.223 0.000 2.737 1077 T HA -0.105 4.245 4.350 0.000 0.000 0.265 1077 T C 1.814 176.378 174.700 -0.227 0.000 1.038 1077 T CA 1.287 63.238 62.100 -0.248 0.000 1.144 1077 T CB -0.341 68.312 68.868 -0.359 0.000 0.866 1077 T HN 0.377 nan 8.240 nan 0.000 0.434 1078 A N 1.720 124.432 122.820 -0.181 0.000 1.873 1078 A HA -0.049 4.271 4.320 0.000 0.000 0.218 1078 A C 2.655 180.273 177.584 0.057 0.000 1.193 1078 A CA 2.277 54.282 52.037 -0.054 0.000 0.629 1078 A CB -1.324 17.708 19.000 0.053 0.000 0.826 1078 A HN 0.529 nan 8.150 nan 0.000 0.447 1079 A N -1.145 121.633 122.820 -0.069 0.000 1.892 1079 A HA -0.172 4.148 4.320 0.000 0.000 0.218 1079 A C 2.501 180.042 177.584 -0.072 0.000 1.188 1079 A CA 2.400 54.372 52.037 -0.108 0.000 0.631 1079 A CB -1.126 17.516 19.000 -0.598 0.000 0.822 1079 A HN 0.542 nan 8.150 nan 0.000 0.447 1080 S N -0.956 114.644 115.700 -0.166 0.000 2.382 1080 S HA -0.112 4.358 4.470 0.000 0.000 0.228 1080 S C 1.841 176.387 174.600 -0.089 0.000 1.027 1080 S CA 1.451 59.575 58.200 -0.126 0.000 0.991 1080 S CB -0.417 62.697 63.200 -0.144 0.000 0.823 1080 S HN 0.325 nan 8.310 nan 0.000 0.469 1081 V N 0.905 120.749 119.914 -0.117 0.000 2.548 1081 V HA -0.073 4.047 4.120 0.000 0.000 0.249 1081 V C 1.890 177.891 176.094 -0.154 0.000 1.055 1081 V CA 1.460 63.650 62.300 -0.184 0.000 1.065 1081 V CB -0.804 30.860 31.823 -0.264 0.000 0.681 1081 V HN 0.430 nan 8.190 nan 0.000 0.462 1082 F N 1.336 121.244 119.950 -0.070 0.000 2.051 1082 F HA -0.189 4.338 4.527 0.000 0.000 0.296 1082 F C 2.555 178.345 175.800 -0.016 0.000 1.122 1082 F CA 2.326 60.309 58.000 -0.028 0.000 1.201 1082 F CB -0.713 38.279 39.000 -0.012 0.000 0.978 1082 F HN 0.120 nan 8.300 nan 0.000 0.472 1083 K N 0.366 120.865 120.400 0.166 0.000 2.089 1083 K HA -0.290 4.030 4.320 0.000 0.000 0.210 1083 K C 1.901 178.560 176.600 0.098 0.000 1.048 1083 K CA 2.132 58.480 56.287 0.100 0.000 0.926 1083 K CB -0.463 32.046 32.500 0.015 0.000 0.714 1083 K HN 0.091 nan 8.250 nan 0.000 0.448 1084 E N 0.627 120.850 120.200 0.039 0.000 2.110 1084 E HA -0.092 4.258 4.350 0.000 0.000 0.193 1084 E C 1.901 178.536 176.600 0.058 0.000 0.988 1084 E CA 1.317 57.740 56.400 0.038 0.000 0.804 1084 E CB -0.120 29.560 29.700 -0.033 0.000 0.745 1084 E HN 0.441 nan 8.360 nan 0.000 0.458 1085 L N -0.969 120.272 121.223 0.031 0.000 2.044 1085 L HA -0.172 4.168 4.340 0.000 0.000 0.205 1085 L C 2.459 179.371 176.870 0.070 0.000 1.075 1085 L CA 0.952 55.811 54.840 0.032 0.000 0.747 1085 L CB -0.316 41.747 42.059 0.006 0.000 0.903 1085 L HN 0.257 nan 8.230 nan 0.000 0.435 1086 C N -1.424 117.945 119.300 0.114 0.000 2.466 1086 C HA -0.179 4.281 4.460 0.000 0.000 0.278 1086 C C 2.730 177.786 174.990 0.109 0.000 1.288 1086 C CA 0.329 59.416 59.018 0.116 0.000 1.722 1086 C CB -0.677 27.150 27.740 0.145 0.000 2.017 1086 C HN 0.537 nan 8.230 nan 0.000 0.488 1087 Y N 1.992 122.308 120.300 0.027 0.000 2.184 1087 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 1087 Y C 2.283 178.190 175.900 0.011 0.000 1.129 1087 Y CA 1.963 60.072 58.100 0.017 0.000 1.144 1087 Y CB -0.339 38.126 38.460 0.007 0.000 0.995 1087 Y HN 0.208 nan 8.280 nan 0.000 0.513 1088 E N 0.105 120.309 120.200 0.007 0.000 2.478 1088 E HA -0.077 4.273 4.350 0.000 0.000 0.198 1088 E C 0.640 177.173 176.600 -0.111 0.000 1.046 1088 E CA 0.530 56.880 56.400 -0.084 0.000 0.870 1088 E CB -0.135 29.599 29.700 0.058 0.000 0.818 1088 E HN 0.315 nan 8.360 nan 0.000 0.527 1089 N N -0.350 118.299 118.700 -0.084 0.000 2.299 1089 N HA 0.020 4.760 4.740 0.000 0.000 0.246 1089 N C 0.390 175.863 175.510 -0.061 0.000 1.254 1089 N CA 0.076 53.092 53.050 -0.057 0.000 0.879 1089 N CB 0.471 38.951 38.487 -0.013 0.000 1.214 1089 N HN 0.175 nan 8.380 nan 0.000 0.510 1090 K N -0.324 120.009 120.400 -0.112 0.000 2.103 1090 K HA -0.093 4.228 4.320 0.000 0.000 0.207 1090 K C 0.653 177.221 176.600 -0.052 0.000 1.048 1090 K CA 1.275 57.516 56.287 -0.077 0.000 0.930 1090 K CB 0.011 32.440 32.500 -0.118 0.000 0.716 1090 K HN -0.132 nan 8.250 nan 0.000 0.444 1091 D N 0.988 121.349 120.400 -0.066 0.000 2.265 1091 D HA -0.107 4.533 4.640 0.000 0.000 0.208 1091 D C 0.715 177.001 176.300 -0.024 0.000 0.977 1091 D CA 0.914 54.889 54.000 -0.043 0.000 0.871 1091 D CB -0.103 40.669 40.800 -0.047 0.000 0.925 1091 D HN 0.338 nan 8.370 nan 0.000 0.485 1092 N N -0.225 118.463 118.700 -0.020 0.000 2.291 1092 N HA 0.176 4.916 4.740 0.000 0.000 0.244 1092 N C -0.298 175.213 175.510 0.003 0.000 1.216 1092 N CA -0.014 53.031 53.050 -0.008 0.000 0.879 1092 N CB 1.772 40.254 38.487 -0.008 0.000 1.167 1092 N HN 0.143 nan 8.380 nan 0.000 0.515 1093 L N -0.037 121.189 121.223 0.006 0.000 2.388 1093 L HA 0.460 4.800 4.340 0.000 0.000 0.264 1093 L C -0.465 176.419 176.870 0.023 0.000 0.998 1093 L CA -0.388 54.464 54.840 0.019 0.000 0.817 1093 L CB 2.668 44.744 42.059 0.028 0.000 1.338 1093 L HN -0.211 nan 8.230 nan 0.000 0.414 1094 T N 2.085 116.657 114.554 0.029 0.000 3.150 1094 T HA 0.653 5.003 4.350 0.000 0.000 0.383 1094 T C -0.649 174.074 174.700 0.037 0.000 1.313 1094 T CA -0.387 61.731 62.100 0.030 0.000 1.235 1094 T CB 0.940 69.823 68.868 0.025 0.000 1.088 1094 T HN 0.612 nan 8.240 nan 0.000 0.556 1095 A N 1.699 124.545 122.820 0.044 0.000 2.437 1095 A HA 0.846 5.166 4.320 0.000 0.000 0.293 1095 A C -0.071 177.540 177.584 0.045 0.000 1.038 1095 A CA -0.845 51.222 52.037 0.049 0.000 0.708 1095 A CB 1.493 20.535 19.000 0.069 0.000 1.251 1095 A HN 0.729 nan 8.150 nan 0.000 0.409 1096 G N 1.456 110.274 108.800 0.031 0.000 2.557 1096 G HA2 0.607 4.567 3.960 0.000 0.000 0.310 1096 G HA3 0.607 4.567 3.960 0.000 0.000 0.310 1096 G C -0.842 174.054 174.900 -0.007 0.000 1.328 1096 G CA -0.328 44.783 45.100 0.019 0.000 0.945 1096 G HN 0.657 nan 8.290 nan 0.000 0.494 1097 I N 1.796 122.343 120.570 -0.038 0.000 2.689 1097 I HA 0.474 4.644 4.170 0.000 0.000 0.299 1097 I C -0.646 175.396 176.117 -0.125 0.000 1.059 1097 I CA -1.012 60.217 61.300 -0.118 0.000 1.055 1097 I CB 2.751 40.597 38.000 -0.256 0.000 1.243 1097 I HN 0.226 nan 8.210 nan 0.000 0.425 1098 I N 5.418 125.912 120.570 -0.128 0.000 2.410 1098 I HA 0.345 4.515 4.170 0.000 0.000 0.286 1098 I C -0.647 175.412 176.117 -0.098 0.000 1.009 1098 I CA -0.765 60.489 61.300 -0.078 0.000 1.111 1098 I CB 1.888 39.870 38.000 -0.030 0.000 1.262 1098 I HN 0.119 nan 8.210 nan 0.000 0.443 1099 V N 5.621 125.494 119.914 -0.068 0.000 2.439 1099 V HA 0.795 4.915 4.120 0.000 0.000 0.282 1099 V C 0.211 176.393 176.094 0.145 0.000 1.039 1099 V CA -0.279 62.020 62.300 -0.000 0.000 0.913 1099 V CB 1.450 33.275 31.823 0.004 0.000 0.983 1099 V HN 0.844 nan 8.190 nan 0.000 0.460 1100 A N 3.561 126.489 122.820 0.181 0.000 2.486 1100 A HA 0.994 5.314 4.320 0.000 0.000 0.300 1100 A C -0.229 177.503 177.584 0.248 0.000 1.048 1100 A CA 0.008 52.163 52.037 0.197 0.000 0.696 1100 A CB 2.115 21.203 19.000 0.147 0.000 1.278 1100 A HN 1.287 nan 8.150 nan 0.000 0.405 1101 G N -0.653 108.294 108.800 0.244 0.000 2.623 1101 G HA2 0.543 4.503 3.960 0.000 0.000 0.290 1101 G HA3 0.543 4.503 3.960 0.000 0.000 0.290 1101 G C -2.191 172.875 174.900 0.276 0.000 1.437 1101 G CA -0.448 44.816 45.100 0.274 0.000 0.798 1101 G HN 1.400 nan 8.290 nan 0.000 0.488 1102 Y N 1.623 122.005 120.300 0.138 0.000 2.326 1102 Y HA 0.550 5.100 4.550 0.000 0.000 0.331 1102 Y C -0.435 175.520 175.900 0.093 0.000 0.962 1102 Y CA -0.987 57.170 58.100 0.094 0.000 1.167 1102 Y CB 1.313 39.818 38.460 0.076 0.000 1.148 1102 Y HN 0.810 nan 8.280 nan 0.000 0.463 1103 D N 1.975 122.139 120.400 -0.393 0.000 2.569 1103 D HA 0.243 4.883 4.640 0.000 0.000 0.266 1103 D C -0.039 175.759 176.300 -0.836 0.000 1.164 1103 D CA -0.437 53.300 54.000 -0.438 0.000 1.071 1103 D CB 0.896 41.595 40.800 -0.169 0.000 1.183 1103 D HN 0.391 nan 8.370 nan 0.000 0.613 1104 D N -1.377 118.749 120.400 -0.456 0.000 2.271 1104 D HA -0.052 4.588 4.640 0.000 0.000 0.206 1104 D C 1.497 177.676 176.300 -0.201 0.000 0.967 1104 D CA 0.433 54.225 54.000 -0.347 0.000 0.867 1104 D CB 0.307 41.025 40.800 -0.136 0.000 0.960 1104 D HN 0.191 nan 8.370 nan 0.000 0.509 1105 K N 1.135 121.445 120.400 -0.150 0.000 1.967 1105 K HA -0.022 4.298 4.320 0.000 0.000 0.212 1105 K C 1.487 178.042 176.600 -0.076 0.000 1.044 1105 K CA 0.881 57.119 56.287 -0.082 0.000 0.942 1105 K CB -0.167 32.301 32.500 -0.053 0.000 0.726 1105 K HN 0.152 nan 8.250 nan 0.000 0.440 1106 N N 0.930 119.581 118.700 -0.082 0.000 2.424 1106 N HA -0.033 4.707 4.740 0.000 0.000 0.178 1106 N C 0.484 175.971 175.510 -0.038 0.000 1.060 1106 N CA 0.235 53.258 53.050 -0.044 0.000 0.901 1106 N CB 0.649 39.126 38.487 -0.017 0.000 0.979 1106 N HN 0.181 nan 8.380 nan 0.000 0.451 1107 K N -0.448 119.885 120.400 -0.112 0.000 3.807 1107 K HA -0.172 4.148 4.320 0.000 0.000 0.199 1107 K C 0.634 177.326 176.600 0.152 0.000 0.845 1107 K CA 1.654 57.945 56.287 0.007 0.000 0.580 1107 K CB -1.683 30.887 32.500 0.116 0.000 0.757 1107 K HN 0.326 nan 8.250 nan 0.000 0.744 1108 G N 2.239 111.121 108.800 0.137 0.000 2.360 1108 G HA2 0.362 4.322 3.960 0.000 0.000 0.279 1108 G HA3 0.362 4.322 3.960 0.000 0.000 0.279 1108 G C -0.831 174.121 174.900 0.087 0.000 1.189 1108 G CA -0.015 45.171 45.100 0.144 0.000 0.941 1108 G HN 0.281 nan 8.290 nan 0.000 0.445 1109 E N 1.222 121.476 120.200 0.089 0.000 2.256 1109 E HA 0.473 4.823 4.350 0.000 0.000 0.268 1109 E C -1.311 175.279 176.600 -0.017 0.000 0.877 1109 E CA -0.628 55.774 56.400 0.004 0.000 0.757 1109 E CB 2.922 32.659 29.700 0.062 0.000 1.183 1109 E HN 0.252 nan 8.360 nan 0.000 0.418 1110 V N 3.920 123.720 119.914 -0.190 0.000 2.623 1110 V HA 0.356 4.476 4.120 0.000 0.000 0.304 1110 V C -1.572 174.328 176.094 -0.323 0.000 1.054 1110 V CA -0.731 61.485 62.300 -0.139 0.000 0.882 1110 V CB 1.268 33.058 31.823 -0.056 0.000 1.002 1110 V HN 0.582 nan 8.190 nan 0.000 0.424 1111 Y N 2.005 122.307 120.300 0.003 0.000 2.328 1111 Y HA 0.590 5.140 4.550 0.000 0.000 0.336 1111 Y C 0.487 176.374 175.900 -0.022 0.000 0.960 1111 Y CA -0.520 57.577 58.100 -0.005 0.000 1.134 1111 Y CB 2.229 40.688 38.460 -0.002 0.000 1.166 1111 Y HN 0.529 nan 8.280 nan 0.000 0.464 1112 T N 5.042 119.667 114.554 0.118 0.000 2.794 1112 T HA 0.631 4.981 4.350 0.000 0.000 0.280 1112 T C -0.700 174.077 174.700 0.130 0.000 0.987 1112 T CA -0.473 61.668 62.100 0.068 0.000 0.993 1112 T CB 0.110 68.977 68.868 -0.001 0.000 0.939 1112 T HN 0.537 nan 8.240 nan 0.000 0.449 1113 I N 9.029 129.642 120.570 0.072 0.000 2.388 1113 I HA 0.323 4.493 4.170 0.000 0.000 0.281 1113 I C -1.823 174.342 176.117 0.080 0.000 1.046 1113 I CA -2.316 59.039 61.300 0.092 0.000 1.187 1113 I CB 1.688 39.716 38.000 0.047 0.000 1.351 1113 I HN 0.491 nan 8.210 nan 0.000 0.472 1114 P HA 0.053 nan 4.420 nan 0.000 0.291 1114 P C 0.903 178.249 177.300 0.076 0.000 1.287 1114 P CA -0.283 62.862 63.100 0.075 0.000 0.767 1114 P CB 1.229 32.976 31.700 0.078 0.000 1.290 1115 L N -0.261 120.998 121.223 0.060 0.000 2.044 1115 L HA -0.024 4.316 4.340 0.000 0.000 0.205 1115 L C 2.861 179.775 176.870 0.074 0.000 1.075 1115 L CA 2.542 57.416 54.840 0.056 0.000 0.747 1115 L CB -1.805 40.276 42.059 0.037 0.000 0.903 1115 L HN 0.505 nan 8.230 nan 0.000 0.435 1116 G N -1.004 107.847 108.800 0.086 0.000 2.624 1116 G HA2 -0.155 3.805 3.960 0.000 0.000 0.221 1116 G HA3 -0.155 3.805 3.960 0.000 0.000 0.221 1116 G C 1.289 176.283 174.900 0.156 0.000 1.169 1116 G CA 1.352 46.518 45.100 0.110 0.000 0.771 1116 G HN 0.724 nan 8.290 nan 0.000 0.598 1117 G N -1.876 107.024 108.800 0.167 0.000 2.227 1117 G HA2 -0.030 3.930 3.960 0.000 0.000 0.168 1117 G HA3 -0.030 3.930 3.960 0.000 0.000 0.168 1117 G C 0.544 175.533 174.900 0.148 0.000 1.006 1117 G CA 0.656 45.879 45.100 0.204 0.000 0.684 1117 G HN 1.462 nan 8.290 nan 0.000 0.489 1118 S N -0.518 115.256 115.700 0.124 0.000 2.572 1118 S HA 0.557 5.027 4.470 0.000 0.000 0.267 1118 S C 0.186 174.748 174.600 -0.062 0.000 1.361 1118 S CA 0.332 58.536 58.200 0.006 0.000 1.009 1118 S CB 2.144 65.427 63.200 0.139 0.000 0.888 1118 S HN 1.220 nan 8.310 nan 0.000 0.553 1119 V N 1.849 121.565 119.914 -0.329 0.000 2.686 1119 V HA 0.464 4.584 4.120 0.000 0.000 0.306 1119 V C -0.853 174.966 176.094 -0.457 0.000 1.065 1119 V CA -0.675 61.497 62.300 -0.213 0.000 0.894 1119 V CB 1.601 33.370 31.823 -0.090 0.000 1.004 1119 V HN 0.970 nan 8.190 nan 0.000 0.424 1120 H N 2.936 122.052 119.070 0.077 0.000 2.924 1120 H HA 0.387 4.943 4.556 0.000 0.000 0.333 1120 H C -0.706 174.630 175.328 0.014 0.000 0.979 1120 H CA -0.701 55.368 56.048 0.034 0.000 1.326 1120 H CB 2.530 32.284 29.762 -0.013 0.000 1.600 1120 H HN 0.582 nan 8.280 nan 0.000 0.520 1121 K N 4.178 124.610 120.400 0.053 0.000 2.249 1121 K HA 0.494 4.814 4.320 0.000 0.000 0.280 1121 K C -0.985 175.520 176.600 -0.158 0.000 1.033 1121 K CA -0.285 55.883 56.287 -0.198 0.000 0.946 1121 K CB 0.653 32.987 32.500 -0.278 0.000 1.005 1121 K HN 0.501 nan 8.250 nan 0.000 0.469 1122 L N 4.538 125.627 121.223 -0.223 0.000 2.479 1122 L HA 0.324 4.664 4.340 0.000 0.000 0.255 1122 L C -2.010 174.758 176.870 -0.170 0.000 1.026 1122 L CA -1.976 52.752 54.840 -0.188 0.000 0.842 1122 L CB 2.333 44.247 42.059 -0.243 0.000 1.444 1122 L HN 0.485 nan 8.230 nan 0.000 0.409 1123 P HA -0.070 nan 4.420 nan 0.000 0.217 1123 P C -1.199 176.067 177.300 -0.056 0.000 1.151 1123 P CA 1.252 64.346 63.100 -0.011 0.000 0.828 1123 P CB 0.110 31.875 31.700 0.108 0.000 0.788 1124 Y N -2.982 117.076 120.300 -0.403 0.000 2.609 1124 Y HA 0.768 5.318 4.550 0.000 0.000 0.336 1124 Y C -1.902 173.828 175.900 -0.283 0.000 1.129 1124 Y CA -2.241 55.627 58.100 -0.387 0.000 1.040 1124 Y CB 0.648 38.672 38.460 -0.728 0.000 1.310 1124 Y HN -0.093 nan 8.280 nan 0.000 0.460 1125 A N 3.654 126.328 122.820 -0.244 0.000 2.517 1125 A HA 0.760 5.080 4.320 0.000 0.000 0.297 1125 A C -1.353 176.138 177.584 -0.155 0.000 1.050 1125 A CA -0.617 51.223 52.037 -0.328 0.000 0.694 1125 A CB 1.068 19.936 19.000 -0.221 0.000 1.277 1125 A HN 1.263 nan 8.150 nan 0.000 0.400 1126 I N -0.970 119.462 120.570 -0.229 0.000 2.797 1126 I HA 0.998 5.168 4.170 0.000 0.000 0.307 1126 I C -0.069 175.966 176.117 -0.137 0.000 1.033 1126 I CA -0.737 60.464 61.300 -0.166 0.000 1.071 1126 I CB 1.980 39.839 38.000 -0.235 0.000 1.255 1126 I HN 1.131 nan 8.210 nan 0.000 0.445 1127 A N 2.403 125.186 122.820 -0.062 0.000 2.573 1127 A HA 0.865 5.185 4.320 0.000 0.000 0.310 1127 A C -0.137 177.450 177.584 0.004 0.000 1.142 1127 A CA -0.297 51.734 52.037 -0.010 0.000 0.620 1127 A CB 0.379 19.370 19.000 -0.015 0.000 1.382 1127 A HN 2.339 nan 8.150 nan 0.000 0.545 1128 G N -1.110 107.697 108.800 0.011 0.000 2.787 1128 G HA2 0.210 4.170 3.960 0.000 0.000 0.685 1128 G HA3 0.210 4.170 3.960 0.000 0.000 0.685 1128 G C 1.009 175.914 174.900 0.009 0.000 1.437 1128 G CA 0.809 45.916 45.100 0.013 0.000 0.872 1128 G HN 2.380 nan 8.290 nan 0.000 0.566 1129 S N -0.051 115.656 115.700 0.012 0.000 2.368 1129 S HA -0.079 4.391 4.470 0.000 0.000 0.226 1129 S C 2.503 177.081 174.600 -0.037 0.000 1.044 1129 S CA 2.573 60.773 58.200 -0.000 0.000 1.062 1129 S CB -0.772 62.448 63.200 0.033 0.000 0.931 1129 S HN 2.363 nan 8.310 nan 0.000 0.440 1130 G N 0.339 109.155 108.800 0.027 0.000 3.155 1130 G HA2 0.169 4.129 3.960 0.000 0.000 0.213 1130 G HA3 0.169 4.129 3.960 0.000 0.000 0.213 1130 G C 1.360 176.265 174.900 0.008 0.000 1.196 1130 G CA 0.637 45.778 45.100 0.068 0.000 0.846 1130 G HN 0.757 nan 8.290 nan 0.000 0.516 1131 S N 0.311 115.997 115.700 -0.023 0.000 2.414 1131 S HA -0.153 4.317 4.470 0.000 0.000 0.227 1131 S C 2.391 177.082 174.600 0.152 0.000 1.022 1131 S CA 1.518 59.757 58.200 0.065 0.000 0.958 1131 S CB -0.762 62.493 63.200 0.092 0.000 0.797 1131 S HN 0.346 nan 8.310 nan 0.000 0.493 1132 T N 0.721 115.200 114.554 -0.125 0.000 2.760 1132 T HA -0.107 4.243 4.350 0.000 0.000 0.269 1132 T C 1.133 175.745 174.700 -0.147 0.000 1.047 1132 T CA 1.291 63.233 62.100 -0.263 0.000 1.139 1132 T CB -0.841 67.680 68.868 -0.578 0.000 0.855 1132 T HN 0.469 nan 8.240 nan 0.000 0.471 1133 F N 1.362 121.412 119.950 0.167 0.000 2.789 1133 F HA 0.389 4.916 4.527 0.000 0.000 0.300 1133 F C 1.874 177.761 175.800 0.146 0.000 1.132 1133 F CA -0.920 57.139 58.000 0.099 0.000 1.404 1133 F CB -0.492 38.567 39.000 0.099 0.000 1.114 1133 F HN 0.312 nan 8.300 nan 0.000 0.584 1134 I N -5.265 115.498 120.570 0.322 0.000 4.147 1134 I HA 0.159 4.329 4.170 0.000 0.000 0.329 1134 I C 1.166 177.425 176.117 0.236 0.000 1.424 1134 I CA -0.131 61.333 61.300 0.274 0.000 1.127 1134 I CB -0.686 37.442 38.000 0.213 0.000 1.128 1134 I HN -0.138 nan 8.210 nan 0.000 0.417 1135 Y N 2.998 123.362 120.300 0.107 0.000 2.256 1135 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 1135 Y C 2.651 178.622 175.900 0.119 0.000 1.155 1135 Y CA 2.080 60.238 58.100 0.097 0.000 1.203 1135 Y CB -0.638 37.842 38.460 0.034 0.000 0.980 1135 Y HN 0.304 nan 8.280 nan 0.000 0.530 1136 G N -1.366 107.596 108.800 0.270 0.000 2.434 1136 G HA2 -0.330 3.630 3.960 0.000 0.000 0.214 1136 G HA3 -0.330 3.630 3.960 0.000 0.000 0.214 1136 G C 1.551 176.574 174.900 0.206 0.000 1.202 1136 G CA 0.910 46.130 45.100 0.200 0.000 0.788 1136 G HN 0.425 nan 8.290 nan 0.000 0.539 1137 Y N 1.081 121.444 120.300 0.105 0.000 2.128 1137 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 1137 Y C 2.894 178.860 175.900 0.109 0.000 1.154 1137 Y CA 1.302 59.451 58.100 0.082 0.000 1.149 1137 Y CB -0.664 37.827 38.460 0.053 0.000 0.976 1137 Y HN 0.263 nan 8.280 nan 0.000 0.505 1138 C N -0.132 119.192 119.300 0.040 0.000 2.462 1138 C HA -0.161 4.299 4.460 0.000 0.000 0.278 1138 C C 2.500 177.535 174.990 0.074 0.000 1.253 1138 C CA 1.442 60.487 59.018 0.045 0.000 1.713 1138 C CB -1.272 26.562 27.740 0.156 0.000 2.049 1138 C HN 0.662 nan 8.230 nan 0.000 0.477 1139 D N 0.198 120.692 120.400 0.156 0.000 2.221 1139 D HA -0.138 4.502 4.640 0.000 0.000 0.204 1139 D C 2.286 178.639 176.300 0.087 0.000 0.982 1139 D CA 1.123 55.227 54.000 0.174 0.000 0.857 1139 D CB 0.050 40.955 40.800 0.174 0.000 0.934 1139 D HN 0.268 nan 8.370 nan 0.000 0.475 1140 K N -0.208 120.210 120.400 0.029 0.000 2.137 1140 K HA 0.052 4.372 4.320 0.000 0.000 0.202 1140 K C 1.206 177.763 176.600 -0.072 0.000 1.052 1140 K CA 0.603 56.884 56.287 -0.010 0.000 0.961 1140 K CB 0.027 32.529 32.500 0.004 0.000 0.741 1140 K HN 0.121 nan 8.250 nan 0.000 0.452 1141 N N -0.441 118.171 118.700 -0.146 0.000 2.299 1141 N HA 0.024 4.764 4.740 0.000 0.000 0.187 1141 N C -0.159 175.261 175.510 -0.150 0.000 1.099 1141 N CA -0.134 52.821 53.050 -0.158 0.000 0.867 1141 N CB 0.158 38.403 38.487 -0.404 0.000 0.974 1141 N HN -0.009 nan 8.380 nan 0.000 0.477 1142 F N 1.446 121.160 119.950 -0.393 0.000 2.399 1142 F HA 0.411 4.938 4.527 0.000 0.000 0.342 1142 F C 0.244 175.761 175.800 -0.471 0.000 1.106 1142 F CA -0.462 57.046 58.000 -0.820 0.000 1.196 1142 F CB 0.585 38.935 39.000 -1.083 0.000 1.163 1142 F HN -0.244 nan 8.300 nan 0.000 0.547 1143 R N 3.572 123.103 120.500 -1.614 0.000 2.771 1143 R HA 0.259 4.599 4.340 0.000 0.000 0.274 1143 R C -1.077 174.369 176.300 -1.423 0.000 0.987 1143 R CA -1.054 54.361 56.100 -1.141 0.000 0.908 1143 R CB 2.078 32.023 30.300 -0.591 0.000 1.213 1143 R HN 0.686 nan 8.270 nan 0.000 0.468 1144 E N 0.738 120.520 120.200 -0.697 0.000 2.374 1144 E HA 0.074 4.424 4.350 0.000 0.000 0.260 1144 E C -0.519 175.951 176.600 -0.216 0.000 1.101 1144 E CA 0.077 56.279 56.400 -0.330 0.000 0.907 1144 E CB 0.438 30.091 29.700 -0.077 0.000 1.014 1144 E HN 0.544 nan 8.360 nan 0.000 0.427 1145 N N 1.283 119.941 118.700 -0.069 0.000 2.740 1145 N HA -0.207 4.533 4.740 0.000 0.000 0.248 1145 N C -0.727 174.776 175.510 -0.012 0.000 1.062 1145 N CA -0.129 52.912 53.050 -0.015 0.000 0.704 1145 N CB -0.820 37.646 38.487 -0.034 0.000 0.968 1145 N HN 0.369 nan 8.380 nan 0.000 0.547 1146 M N 0.233 119.833 119.600 0.001 0.000 2.202 1146 M HA 0.193 4.673 4.480 0.000 0.000 0.316 1146 M C 1.149 177.550 176.300 0.167 0.000 1.138 1146 M CA -0.247 55.043 55.300 -0.017 0.000 1.151 1146 M CB 0.661 33.168 32.600 -0.155 0.000 1.422 1146 M HN 0.195 nan 8.290 nan 0.000 0.471 1147 S N 0.173 115.928 115.700 0.090 0.000 2.632 1147 S HA 0.199 4.669 4.470 0.000 0.000 0.267 1147 S C 0.770 175.451 174.600 0.135 0.000 1.276 1147 S CA -0.860 57.437 58.200 0.161 0.000 0.998 1147 S CB 1.537 64.778 63.200 0.068 0.000 0.953 1147 S HN 0.818 nan 8.310 nan 0.000 0.547 1148 K N 1.295 121.840 120.400 0.242 0.000 2.001 1148 K HA -0.263 4.057 4.320 0.000 0.000 0.214 1148 K C 2.022 178.557 176.600 -0.109 0.000 1.050 1148 K CA 2.208 58.556 56.287 0.101 0.000 0.934 1148 K CB -0.495 32.140 32.500 0.225 0.000 0.718 1148 K HN 0.912 nan 8.250 nan 0.000 0.443 1149 E N -0.031 120.154 120.200 -0.025 0.000 2.347 1149 E HA -0.139 4.211 4.350 0.000 0.000 0.196 1149 E C 1.637 178.204 176.600 -0.055 0.000 1.008 1149 E CA 0.955 57.334 56.400 -0.035 0.000 0.852 1149 E CB 0.025 29.727 29.700 0.004 0.000 0.783 1149 E HN 0.411 nan 8.360 nan 0.000 0.505 1150 E N 0.330 120.495 120.200 -0.058 0.000 2.110 1150 E HA -0.124 4.226 4.350 0.000 0.000 0.193 1150 E C 1.626 178.181 176.600 -0.076 0.000 0.988 1150 E CA 1.687 58.054 56.400 -0.054 0.000 0.804 1150 E CB 0.055 29.720 29.700 -0.059 0.000 0.745 1150 E HN 0.327 nan 8.360 nan 0.000 0.458 1151 T N 0.267 114.707 114.554 -0.189 0.000 2.896 1151 T HA -0.066 4.284 4.350 0.000 0.000 0.263 1151 T C 2.016 176.632 174.700 -0.138 0.000 1.050 1151 T CA 0.526 62.492 62.100 -0.224 0.000 1.140 1151 T CB -0.009 68.481 68.868 -0.629 0.000 0.877 1151 T HN -0.034 nan 8.240 nan 0.000 0.457 1152 V N 2.208 122.008 119.914 -0.189 0.000 2.287 1152 V HA -0.202 3.918 4.120 0.000 0.000 0.248 1152 V C 2.374 178.332 176.094 -0.226 0.000 1.053 1152 V CA 1.825 64.014 62.300 -0.185 0.000 1.027 1152 V CB -0.538 31.207 31.823 -0.129 0.000 0.646 1152 V HN 0.419 nan 8.190 nan 0.000 0.447 1153 D N -0.523 119.781 120.400 -0.160 0.000 2.084 1153 D HA -0.201 4.440 4.640 0.000 0.000 0.194 1153 D C 1.897 178.154 176.300 -0.071 0.000 0.990 1153 D CA 1.474 55.363 54.000 -0.185 0.000 0.826 1153 D CB -0.447 40.321 40.800 -0.053 0.000 0.971 1153 D HN 0.446 nan 8.370 nan 0.000 0.453 1154 F N 1.258 121.171 119.950 -0.061 0.000 2.154 1154 F HA -0.199 4.329 4.527 0.000 0.000 0.301 1154 F C 2.119 177.920 175.800 0.003 0.000 1.087 1154 F CA 1.203 59.212 58.000 0.015 0.000 1.274 1154 F CB -0.226 38.741 39.000 -0.055 0.000 1.009 1154 F HN -0.086 nan 8.300 nan 0.000 0.485 1155 I N -0.157 120.331 120.570 -0.137 0.000 2.333 1155 I HA -0.237 3.933 4.170 0.000 0.000 0.246 1155 I C 2.483 178.414 176.117 -0.310 0.000 1.106 1155 I CA 1.150 62.299 61.300 -0.252 0.000 1.411 1155 I CB -0.462 37.452 38.000 -0.144 0.000 1.082 1155 I HN 0.032 nan 8.210 nan 0.000 0.420 1156 K N 0.142 120.309 120.400 -0.388 0.000 2.063 1156 K HA -0.230 4.090 4.320 0.000 0.000 0.208 1156 K C 2.049 178.441 176.600 -0.346 0.000 1.048 1156 K CA 1.772 57.766 56.287 -0.489 0.000 0.928 1156 K CB -0.110 31.965 32.500 -0.708 0.000 0.713 1156 K HN 0.430 nan 8.250 nan 0.000 0.442 1157 H N -1.167 117.796 119.070 -0.178 0.000 2.299 1157 H HA -0.016 4.540 4.556 0.000 0.000 0.302 1157 H C 2.348 177.552 175.328 -0.206 0.000 1.078 1157 H CA 1.459 57.418 56.048 -0.149 0.000 1.323 1157 H CB 0.070 29.823 29.762 -0.015 0.000 1.381 1157 H HN 0.093 nan 8.280 nan 0.000 0.498 1158 S N 0.475 116.159 115.700 -0.028 0.000 2.365 1158 S HA -0.163 4.307 4.470 0.000 0.000 0.225 1158 S C 2.085 176.634 174.600 -0.084 0.000 1.039 1158 S CA 1.197 59.366 58.200 -0.051 0.000 1.033 1158 S CB -0.250 62.773 63.200 -0.296 0.000 0.887 1158 S HN 0.266 nan 8.310 nan 0.000 0.447 1159 L N 1.204 122.336 121.223 -0.151 0.000 2.270 1159 L HA -0.006 4.334 4.340 0.000 0.000 0.210 1159 L C 2.677 179.439 176.870 -0.181 0.000 1.104 1159 L CA 0.999 55.742 54.840 -0.162 0.000 0.804 1159 L CB -0.624 41.297 42.059 -0.230 0.000 0.937 1159 L HN 0.429 nan 8.230 nan 0.000 0.450 1160 S N -0.433 115.174 115.700 -0.154 0.000 2.383 1160 S HA -0.224 4.246 4.470 0.000 0.000 0.229 1160 S C 1.944 176.539 174.600 -0.009 0.000 1.030 1160 S CA 1.048 59.239 58.200 -0.014 0.000 1.002 1160 S CB -0.071 63.177 63.200 0.080 0.000 0.829 1160 S HN 0.385 nan 8.310 nan 0.000 0.467 1161 Q N 1.335 121.112 119.800 -0.038 0.000 1.969 1161 Q HA 0.158 4.498 4.340 0.000 0.000 0.198 1161 Q C 2.815 178.900 176.000 0.141 0.000 0.978 1161 Q CA 1.524 57.343 55.803 0.026 0.000 0.830 1161 Q CB -1.383 27.392 28.738 0.062 0.000 0.896 1161 Q HN 0.668 nan 8.270 nan 0.000 0.431 1162 A N 1.113 124.047 122.820 0.190 0.000 1.985 1162 A HA -0.244 4.076 4.320 0.000 0.000 0.223 1162 A C 2.120 179.827 177.584 0.204 0.000 1.189 1162 A CA 1.907 54.108 52.037 0.274 0.000 0.658 1162 A CB -0.898 18.196 19.000 0.156 0.000 0.820 1162 A HN 0.386 nan 8.150 nan 0.000 0.464 1163 I N -1.602 119.005 120.570 0.061 0.000 2.584 1163 I HA -0.129 4.041 4.170 0.000 0.000 0.255 1163 I C 2.374 178.474 176.117 -0.027 0.000 1.145 1163 I CA 1.312 62.635 61.300 0.037 0.000 1.462 1163 I CB -0.173 37.842 38.000 0.025 0.000 1.102 1163 I HN 0.394 nan 8.210 nan 0.000 0.433 1164 K N 1.054 121.355 120.400 -0.165 0.000 2.009 1164 K HA -0.206 4.114 4.320 0.000 0.000 0.210 1164 K C 1.825 178.089 176.600 -0.560 0.000 1.049 1164 K CA 2.069 58.070 56.287 -0.476 0.000 0.929 1164 K CB -0.236 31.773 32.500 -0.818 0.000 0.714 1164 K HN 0.283 nan 8.250 nan 0.000 0.440 1165 W N 0.495 121.709 121.300 -0.143 0.000 2.737 1165 W HA 0.119 4.780 4.660 0.000 0.000 0.262 1165 W C 0.210 176.545 176.519 -0.308 0.000 1.282 1165 W CA -0.681 56.431 57.345 -0.388 0.000 1.386 1165 W CB 0.195 29.161 29.460 -0.823 0.000 1.099 1165 W HN 0.094 nan 8.180 nan 0.000 0.621 1166 D N -1.063 119.445 120.400 0.179 0.000 2.192 1166 D HA 0.335 4.975 4.640 0.000 0.000 0.246 1166 D C 1.169 177.554 176.300 0.141 0.000 1.042 1166 D CA -0.116 54.056 54.000 0.287 0.000 0.847 1166 D CB 1.722 42.779 40.800 0.428 0.000 1.186 1166 D HN -0.029 nan 8.370 nan 0.000 0.461 1167 G N 0.813 109.693 108.800 0.133 0.000 2.744 1167 G HA2 -0.068 3.892 3.960 0.000 0.000 0.211 1167 G HA3 -0.068 3.892 3.960 0.000 0.000 0.211 1167 G C 0.954 175.899 174.900 0.074 0.000 1.146 1167 G CA -0.133 45.015 45.100 0.080 0.000 0.787 1167 G HN 0.454 nan 8.290 nan 0.000 0.534 1168 S N 0.380 116.139 115.700 0.098 0.000 2.605 1168 S HA 0.355 4.825 4.470 0.000 0.000 0.217 1168 S C 0.409 175.049 174.600 0.068 0.000 0.958 1168 S CA -0.185 58.060 58.200 0.076 0.000 0.919 1168 S CB 0.276 63.524 63.200 0.081 0.000 0.780 1168 S HN 0.174 nan 8.310 nan 0.000 0.507 1169 S N 0.041 115.786 115.700 0.075 0.000 2.569 1169 S HA 0.869 5.340 4.470 0.000 0.000 0.280 1169 S C 0.151 174.778 174.600 0.045 0.000 1.111 1169 S CA -0.430 57.805 58.200 0.058 0.000 0.887 1169 S CB 2.146 65.393 63.200 0.078 0.000 1.095 1169 S HN 0.530 nan 8.310 nan 0.000 0.476 1170 G N -0.007 108.808 108.800 0.025 0.000 2.350 1170 G HA2 0.565 4.525 3.960 0.000 0.000 0.276 1170 G HA3 0.565 4.525 3.960 0.000 0.000 0.276 1170 G C -0.037 174.885 174.900 0.037 0.000 1.313 1170 G CA 0.306 45.432 45.100 0.043 0.000 0.903 1170 G HN 1.842 nan 8.290 nan 0.000 0.490 1171 G N -2.009 106.842 108.800 0.084 0.000 2.499 1171 G HA2 0.353 4.313 3.960 0.000 0.000 0.232 1171 G HA3 0.353 4.313 3.960 0.000 0.000 0.232 1171 G C 0.654 175.642 174.900 0.146 0.000 1.251 1171 G CA 1.216 46.369 45.100 0.088 0.000 0.917 1171 G HN 2.353 nan 8.290 nan 0.000 0.580 1172 V N -1.045 118.930 119.914 0.101 0.000 2.997 1172 V HA 0.787 4.907 4.120 0.000 0.000 0.311 1172 V C 0.977 177.031 176.094 -0.066 0.000 1.066 1172 V CA -0.904 61.449 62.300 0.089 0.000 1.039 1172 V CB 1.481 33.339 31.823 0.059 0.000 1.081 1172 V HN 0.893 nan 8.190 nan 0.000 0.467 1173 I N 2.254 122.746 120.570 -0.130 0.000 2.312 1173 I HA 0.478 4.648 4.170 0.000 0.000 0.290 1173 I C 0.389 176.468 176.117 -0.063 0.000 1.008 1173 I CA -0.293 60.901 61.300 -0.177 0.000 1.226 1173 I CB 1.015 38.839 38.000 -0.293 0.000 1.371 1173 I HN 0.657 nan 8.210 nan 0.000 0.468 1174 R N 6.603 127.068 120.500 -0.059 0.000 2.349 1174 R HA 0.693 5.033 4.340 0.000 0.000 0.299 1174 R C -0.639 175.640 176.300 -0.035 0.000 1.027 1174 R CA -0.297 55.783 56.100 -0.033 0.000 0.958 1174 R CB 1.575 31.863 30.300 -0.020 0.000 1.047 1174 R HN 0.548 nan 8.270 nan 0.000 0.468 1175 M N 1.513 121.099 119.600 -0.023 0.000 2.644 1175 M HA 0.528 5.008 4.480 0.000 0.000 0.304 1175 M C -1.226 175.008 176.300 -0.111 0.000 1.215 1175 M CA -1.145 54.124 55.300 -0.052 0.000 0.871 1175 M CB 2.712 35.301 32.600 -0.018 0.000 1.740 1175 M HN 0.210 nan 8.290 nan 0.000 0.464 1176 V N 2.091 121.903 119.914 -0.169 0.000 2.567 1176 V HA 0.366 4.486 4.120 0.000 0.000 0.298 1176 V C -0.868 175.078 176.094 -0.246 0.000 1.047 1176 V CA -0.798 61.317 62.300 -0.309 0.000 0.880 1176 V CB 2.016 33.478 31.823 -0.600 0.000 1.009 1176 V HN 0.615 nan 8.190 nan 0.000 0.429 1177 V N 6.239 126.042 119.914 -0.185 0.000 2.383 1177 V HA 0.449 4.569 4.120 0.000 0.000 0.275 1177 V C -0.429 175.603 176.094 -0.104 0.000 1.036 1177 V CA -0.512 61.736 62.300 -0.087 0.000 0.889 1177 V CB 1.505 33.313 31.823 -0.026 0.000 0.985 1177 V HN 0.532 nan 8.190 nan 0.000 0.459 1178 L N 6.355 127.547 121.223 -0.051 0.000 2.301 1178 L HA 0.641 4.981 4.340 0.000 0.000 0.278 1178 L C 0.433 177.184 176.870 -0.197 0.000 1.022 1178 L CA 0.368 55.172 54.840 -0.060 0.000 0.854 1178 L CB 1.175 43.258 42.059 0.039 0.000 1.226 1178 L HN 0.961 nan 8.230 nan 0.000 0.429 1179 T N -1.312 113.046 114.554 -0.327 0.000 2.742 1179 T HA 0.694 5.044 4.350 0.000 0.000 0.282 1179 T C 1.141 175.424 174.700 -0.695 0.000 1.025 1179 T CA -0.116 61.540 62.100 -0.741 0.000 1.020 1179 T CB 1.299 69.927 68.868 -0.400 0.000 1.317 1179 T HN 0.241 nan 8.240 nan 0.000 0.538 1180 A N 0.368 122.781 122.820 -0.678 0.000 1.908 1180 A HA 0.221 4.541 4.320 0.000 0.000 0.218 1180 A C 2.425 180.010 177.584 0.001 0.000 1.181 1180 A CA 1.927 53.954 52.037 -0.017 0.000 0.627 1180 A CB -1.524 17.554 19.000 0.129 0.000 0.818 1180 A HN 1.298 nan 8.150 nan 0.000 0.445 1181 A N -1.810 120.975 122.820 -0.059 0.000 2.209 1181 A HA 0.452 4.772 4.320 0.000 0.000 0.212 1181 A C 1.348 178.928 177.584 -0.006 0.000 1.158 1181 A CA 1.560 53.587 52.037 -0.017 0.000 0.742 1181 A CB -0.850 18.136 19.000 -0.024 0.000 0.790 1181 A HN 2.012 nan 8.150 nan 0.000 0.472 1182 G N -2.546 106.244 108.800 -0.018 0.000 2.293 1182 G HA2 0.214 4.174 3.960 0.000 0.000 0.282 1182 G HA3 0.214 4.174 3.960 0.000 0.000 0.282 1182 G C -1.068 173.833 174.900 0.002 0.000 1.299 1182 G CA -0.326 44.785 45.100 0.018 0.000 1.018 1182 G HN 0.607 nan 8.290 nan 0.000 0.478 1183 V N 1.216 121.146 119.914 0.028 0.000 2.370 1183 V HA 0.641 4.761 4.120 0.000 0.000 0.283 1183 V C 0.152 176.227 176.094 -0.032 0.000 1.023 1183 V CA -0.227 62.071 62.300 -0.004 0.000 0.857 1183 V CB 1.386 33.265 31.823 0.094 0.000 0.985 1183 V HN 0.748 nan 8.190 nan 0.000 0.443 1184 E N 5.045 125.196 120.200 -0.081 0.000 2.191 1184 E HA 0.440 4.790 4.350 0.000 0.000 0.263 1184 E C -0.605 175.929 176.600 -0.109 0.000 0.881 1184 E CA -0.805 55.555 56.400 -0.067 0.000 0.757 1184 E CB 1.312 30.986 29.700 -0.043 0.000 1.147 1184 E HN 0.552 nan 8.360 nan 0.000 0.414 1185 R N 4.283 124.729 120.500 -0.090 0.000 2.297 1185 R HA 0.431 4.771 4.340 0.000 0.000 0.308 1185 R C -0.418 175.835 176.300 -0.079 0.000 1.029 1185 R CA -0.312 55.725 56.100 -0.104 0.000 0.929 1185 R CB 0.792 31.053 30.300 -0.065 0.000 1.046 1185 R HN 0.475 nan 8.270 nan 0.000 0.461 1186 L N 4.286 125.466 121.223 -0.071 0.000 2.322 1186 L HA 0.654 4.994 4.340 0.000 0.000 0.269 1186 L C -0.328 176.485 176.870 -0.095 0.000 1.012 1186 L CA -0.986 53.817 54.840 -0.063 0.000 0.815 1186 L CB 1.848 43.959 42.059 0.087 0.000 1.295 1186 L HN 0.574 nan 8.230 nan 0.000 0.438 1187 I N 0.767 121.176 120.570 -0.269 0.000 2.644 1187 I HA 0.434 4.604 4.170 0.000 0.000 0.291 1187 I C -1.752 173.930 176.117 -0.725 0.000 1.180 1187 I CA -0.197 60.889 61.300 -0.358 0.000 1.040 1187 I CB 2.149 39.910 38.000 -0.398 0.000 1.255 1187 I HN 0.348 nan 8.210 nan 0.000 0.422 1188 F N 6.420 126.106 119.950 -0.440 0.000 2.529 1188 F HA 0.522 5.049 4.527 0.000 0.000 0.320 1188 F C -0.790 174.853 175.800 -0.261 0.000 1.118 1188 F CA -0.493 57.308 58.000 -0.332 0.000 0.915 1188 F CB 1.569 40.490 39.000 -0.132 0.000 1.161 1188 F HN 0.244 nan 8.300 nan 0.000 0.445 1189 Y N 2.788 123.233 120.300 0.242 0.000 2.432 1189 Y HA 0.336 4.886 4.550 0.000 0.000 0.322 1189 Y C -1.569 174.441 175.900 0.183 0.000 1.246 1189 Y CA -2.166 56.047 58.100 0.190 0.000 1.268 1189 Y CB 0.180 38.676 38.460 0.060 0.000 1.276 1189 Y HN 0.351 nan 8.280 nan 0.000 0.499 1190 P HA -0.139 nan 4.420 nan 0.000 0.215 1190 P C 0.489 177.589 177.300 -0.333 0.000 1.153 1190 P CA 1.791 64.687 63.100 -0.341 0.000 0.853 1190 P CB 0.219 31.834 31.700 -0.141 0.000 0.788 1191 D N -1.308 119.035 120.400 -0.094 0.000 2.357 1191 D HA -0.182 4.458 4.640 0.000 0.000 0.216 1191 D C 1.851 178.114 176.300 -0.062 0.000 0.973 1191 D CA 0.966 54.918 54.000 -0.081 0.000 0.912 1191 D CB -0.116 40.665 40.800 -0.032 0.000 0.900 1191 D HN 0.390 nan 8.370 nan 0.000 0.501 1192 E N -1.141 119.047 120.200 -0.021 0.000 2.175 1192 E HA -0.081 4.269 4.350 0.000 0.000 0.195 1192 E C 1.574 178.197 176.600 0.038 0.000 0.934 1192 E CA -0.100 56.336 56.400 0.059 0.000 0.870 1192 E CB 0.001 29.821 29.700 0.200 0.000 0.838 1192 E HN 0.454 nan 8.360 nan 0.000 0.474 1193 Y N 0.328 120.645 120.300 0.029 0.000 2.516 1193 Y HA 0.271 4.821 4.550 0.000 0.000 0.291 1193 Y C 1.476 177.349 175.900 -0.046 0.000 1.131 1193 Y CA 0.566 58.645 58.100 -0.034 0.000 1.281 1193 Y CB -0.184 38.239 38.460 -0.062 0.000 1.013 1193 Y HN -0.017 nan 8.280 nan 0.000 0.554 1194 E N 0.264 120.230 120.200 -0.390 0.000 2.158 1194 E HA -0.143 4.207 4.350 0.000 0.000 0.191 1194 E C 1.097 177.619 176.600 -0.130 0.000 0.982 1194 E CA 0.665 56.900 56.400 -0.275 0.000 0.823 1194 E CB -0.026 29.450 29.700 -0.374 0.000 0.766 1194 E HN 0.338 nan 8.360 nan 0.000 0.468 1195 Q N 0.791 120.532 119.800 -0.099 0.000 2.292 1195 Q HA 0.141 4.481 4.340 0.000 0.000 0.235 1195 Q C -0.582 175.414 176.000 -0.007 0.000 0.910 1195 Q CA 0.276 56.049 55.803 -0.049 0.000 0.952 1195 Q CB -0.167 28.548 28.738 -0.037 0.000 1.089 1195 Q HN 0.130 nan 8.270 nan 0.000 0.431 1196 L N 0.000 121.227 121.223 0.006 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 42.150 42.059 0.152 0.000 0.961 1196 L HN 0.000 nan 8.230 nan 0.000 0.502