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 1ywk_1_B DATA FIRST_RESID 998 DATA SEQUENCE LQNMETRYTH SPADIRHYST EQLRDEFLVE KVFIPGAISL TYTHNDRMIF DATA SEQUENCE GGVTPTTEEL EIILDKELGV DYFLERRELG VINIGGPGFI EIDGAKETMK DATA SEQUENCE KQDGYYIGKE TKHVRFSSEN PDNPAKFYIS CVPAHHKYPN VKISIDEITP DATA SEQUENCE METGDPLTLN QRKIYQYIHP NVCESCQLQM GYTILEPGSA WNTXXXXXXX DATA SEQUENCE XXMEAYVYFD MEEDTRIFHM MGKPDETKHL VMSNEQAAIS PSWSIHSGVG DATA SEQUENCE TSNYSFIWAM CGE 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 998 L HA 0.000 nan 4.340 nan 0.000 0.249 998 L C 0.000 176.851 176.870 -0.032 0.000 1.165 998 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 998 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 999 Q N 1.585 121.356 119.800 -0.048 0.000 2.280 999 Q HA 0.482 4.822 4.340 -0.000 0.000 0.259 999 Q C -2.110 173.840 176.000 -0.082 0.000 0.964 999 Q CA -0.313 55.447 55.803 -0.071 0.000 0.844 999 Q CB 2.450 31.144 28.738 -0.073 0.000 1.334 999 Q HN 0.653 nan 8.270 nan 0.000 0.423 1000 N N 3.881 122.521 118.700 -0.100 0.000 2.369 1000 N HA 0.409 5.149 4.740 -0.000 0.000 0.287 1000 N C -1.682 173.750 175.510 -0.130 0.000 1.067 1000 N CA -0.227 52.761 53.050 -0.103 0.000 0.888 1000 N CB 1.818 40.253 38.487 -0.085 0.000 1.616 1000 N HN 0.671 nan 8.380 nan 0.000 0.482 1001 M N 2.885 122.408 119.600 -0.129 0.000 2.067 1001 M HA 0.261 4.741 4.480 -0.000 0.000 0.286 1001 M C -0.994 175.225 176.300 -0.135 0.000 0.922 1001 M CA -0.543 54.671 55.300 -0.144 0.000 0.937 1001 M CB 1.087 33.609 32.600 -0.131 0.000 1.550 1001 M HN 0.445 nan 8.290 nan 0.000 0.433 1002 E N 3.801 123.914 120.200 -0.145 0.000 2.194 1002 E HA 0.238 4.588 4.350 -0.000 0.000 0.284 1002 E C -0.629 175.892 176.600 -0.132 0.000 1.035 1002 E CA -0.166 56.155 56.400 -0.130 0.000 0.836 1002 E CB 1.138 30.768 29.700 -0.117 0.000 1.070 1002 E HN 0.714 nan 8.360 nan 0.000 0.401 1003 T N 2.936 117.399 114.554 -0.152 0.000 2.913 1003 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 1003 T C -0.056 174.522 174.700 -0.204 0.000 1.008 1003 T CA -0.718 61.284 62.100 -0.163 0.000 1.067 1003 T CB 0.976 69.662 68.868 -0.303 0.000 0.996 1003 T HN 0.454 nan 8.240 nan 0.000 0.513 1004 R N 2.313 122.718 120.500 -0.158 0.000 2.514 1004 R HA 0.285 4.624 4.340 -0.000 0.000 0.296 1004 R C -1.010 175.264 176.300 -0.043 0.000 1.012 1004 R CA -0.657 55.368 56.100 -0.125 0.000 0.897 1004 R CB 1.644 31.927 30.300 -0.028 0.000 1.184 1004 R HN 0.710 nan 8.270 nan 0.000 0.440 1005 Y N 0.909 121.291 120.300 0.137 0.000 2.357 1005 Y HA 0.060 4.610 4.550 -0.000 0.000 0.340 1005 Y C 1.714 177.489 175.900 -0.209 0.000 1.260 1005 Y CA 0.163 58.301 58.100 0.064 0.000 1.425 1005 Y CB 0.765 39.198 38.460 -0.044 0.000 1.326 1005 Y HN 0.511 nan 8.280 nan 0.000 0.580 1006 T N -1.232 113.321 114.554 -0.003 0.000 2.912 1006 T HA 0.495 4.844 4.350 -0.000 0.000 0.280 1006 T C -0.567 173.929 174.700 -0.341 0.000 0.989 1006 T CA -0.791 61.266 62.100 -0.072 0.000 0.995 1006 T CB 1.223 70.199 68.868 0.179 0.000 1.077 1006 T HN 0.583 nan 8.240 nan 0.000 0.531 1007 H N -0.425 118.895 119.070 0.416 0.000 3.043 1007 H HA 0.671 5.227 4.556 -0.000 0.000 0.302 1007 H C -0.235 175.286 175.328 0.323 0.000 1.506 1007 H CA -0.783 55.460 56.048 0.324 0.000 1.282 1007 H CB 1.472 31.417 29.762 0.304 0.000 1.914 1007 H HN 0.856 nan 8.280 nan 0.000 0.625 1008 S N 0.584 116.366 115.700 0.136 0.000 2.607 1008 S HA 0.246 4.716 4.470 -0.000 0.000 0.303 1008 S C -2.053 172.093 174.600 -0.756 0.000 1.086 1008 S CA -1.431 56.564 58.200 -0.343 0.000 0.995 1008 S CB 2.728 65.796 63.200 -0.220 0.000 1.084 1008 S HN 0.356 nan 8.310 nan 0.000 0.507 1009 P HA -0.143 nan 4.420 nan 0.000 0.220 1009 P C 1.230 178.224 177.300 -0.509 0.000 1.144 1009 P CA 1.702 64.100 63.100 -1.170 0.000 0.800 1009 P CB -0.184 30.965 31.700 -0.919 0.000 0.772 1010 A N 0.238 122.838 122.820 -0.367 0.000 1.903 1010 A HA -0.102 4.218 4.320 -0.000 0.000 0.213 1010 A C 2.059 179.558 177.584 -0.141 0.000 1.185 1010 A CA 1.264 53.188 52.037 -0.189 0.000 0.628 1010 A CB -0.956 17.967 19.000 -0.129 0.000 0.830 1010 A HN 0.032 nan 8.150 nan 0.000 0.446 1011 D N 0.051 120.360 120.400 -0.152 0.000 2.123 1011 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 1011 D C 1.703 177.825 176.300 -0.297 0.000 0.992 1011 D CA 1.519 55.456 54.000 -0.105 0.000 0.833 1011 D CB -0.262 40.535 40.800 -0.005 0.000 0.954 1011 D HN 0.548 nan 8.370 nan 0.000 0.455 1012 I N 0.539 120.817 120.570 -0.487 0.000 3.251 1012 I HA -0.088 4.081 4.170 -0.000 0.000 0.277 1012 I C 2.276 178.219 176.117 -0.290 0.000 1.268 1012 I CA 0.226 61.045 61.300 -0.801 0.000 1.449 1012 I CB 0.054 37.786 38.000 -0.447 0.000 1.083 1012 I HN -0.163 nan 8.210 nan 0.000 0.464 1013 R N 0.494 120.895 120.500 -0.165 0.000 2.140 1013 R HA -0.265 4.075 4.340 -0.000 0.000 0.250 1013 R C 0.867 177.045 176.300 -0.203 0.000 1.150 1013 R CA 2.342 58.357 56.100 -0.142 0.000 0.966 1013 R CB -0.283 29.966 30.300 -0.084 0.000 0.869 1013 R HN 0.531 nan 8.270 nan 0.000 0.445 1014 H N -1.990 117.109 119.070 0.048 0.000 2.512 1014 H HA 0.176 4.732 4.556 -0.000 0.000 0.276 1014 H C -0.880 174.559 175.328 0.185 0.000 1.126 1014 H CA -0.565 55.538 56.048 0.092 0.000 1.060 1014 H CB 0.162 29.963 29.762 0.065 0.000 1.646 1014 H HN 0.057 nan 8.280 nan 0.000 0.571 1015 Y N 2.023 122.376 120.300 0.088 0.000 2.683 1015 Y HA -0.016 4.534 4.550 -0.000 0.000 0.340 1015 Y C 1.266 177.196 175.900 0.051 0.000 1.245 1015 Y CA -0.482 57.660 58.100 0.071 0.000 1.485 1015 Y CB 0.433 38.947 38.460 0.090 0.000 1.328 1015 Y HN 0.216 nan 8.280 nan 0.000 0.603 1016 S N 0.397 116.149 115.700 0.086 0.000 2.669 1016 S HA 0.170 4.639 4.470 -0.000 0.000 0.270 1016 S C 1.157 175.777 174.600 0.033 0.000 1.225 1016 S CA -0.249 57.975 58.200 0.041 0.000 0.991 1016 S CB 1.275 64.473 63.200 -0.003 0.000 0.987 1016 S HN 0.671 nan 8.310 nan 0.000 0.552 1017 T N 0.791 115.354 114.554 0.016 0.000 2.737 1017 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 1017 T C 1.609 176.316 174.700 0.012 0.000 1.040 1017 T CA 2.028 64.132 62.100 0.007 0.000 1.142 1017 T CB -0.583 68.280 68.868 -0.009 0.000 0.861 1017 T HN 0.814 nan 8.240 nan 0.000 0.456 1018 E N 0.684 120.878 120.200 -0.010 0.000 2.007 1018 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 1018 E C 2.320 178.890 176.600 -0.049 0.000 0.999 1018 E CA 1.243 57.628 56.400 -0.025 0.000 0.811 1018 E CB -0.097 29.580 29.700 -0.038 0.000 0.762 1018 E HN 0.575 nan 8.360 nan 0.000 0.450 1019 Q N 0.443 120.163 119.800 -0.133 0.000 2.062 1019 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 1019 Q C 2.562 178.490 176.000 -0.119 0.000 0.996 1019 Q CA 1.866 57.475 55.803 -0.323 0.000 0.859 1019 Q CB -0.429 27.856 28.738 -0.756 0.000 0.920 1019 Q HN 0.384 nan 8.270 nan 0.000 0.415 1020 L N 0.363 121.665 121.223 0.131 0.000 1.997 1020 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 1020 L C 2.718 179.797 176.870 0.349 0.000 1.074 1020 L CA 1.650 56.747 54.840 0.429 0.000 0.763 1020 L CB -0.390 41.846 42.059 0.296 0.000 0.890 1020 L HN 0.239 nan 8.230 nan 0.000 0.434 1021 R N -0.365 120.236 120.500 0.168 0.000 2.091 1021 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 1021 R C 1.927 178.284 176.300 0.095 0.000 1.136 1021 R CA 1.634 57.808 56.100 0.124 0.000 0.959 1021 R CB -0.518 29.816 30.300 0.057 0.000 0.856 1021 R HN 0.427 nan 8.270 nan 0.000 0.437 1022 D N 0.293 120.718 120.400 0.041 0.000 2.149 1022 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 1022 D C 1.774 178.074 176.300 0.000 0.000 0.990 1022 D CA 1.168 55.171 54.000 0.004 0.000 0.839 1022 D CB 0.042 40.816 40.800 -0.043 0.000 0.948 1022 D HN 0.219 nan 8.370 nan 0.000 0.460 1023 E N -0.575 119.614 120.200 -0.017 0.000 2.166 1023 E HA 0.030 4.379 4.350 -0.000 0.000 0.192 1023 E C 1.656 178.036 176.600 -0.367 0.000 0.967 1023 E CA 0.391 56.669 56.400 -0.205 0.000 0.840 1023 E CB -0.161 29.325 29.700 -0.356 0.000 0.795 1023 E HN 0.373 nan 8.360 nan 0.000 0.470 1024 F N -0.162 119.909 119.950 0.201 0.000 2.678 1024 F HA 0.241 4.768 4.527 -0.000 0.000 0.305 1024 F C 0.650 176.519 175.800 0.115 0.000 1.090 1024 F CA -0.486 57.612 58.000 0.163 0.000 1.272 1024 F CB 0.573 39.665 39.000 0.155 0.000 1.060 1024 F HN -0.112 nan 8.300 nan 0.000 0.576 1025 L N 0.897 122.257 121.223 0.227 0.000 2.322 1025 L HA 0.666 5.005 4.340 -0.000 0.000 0.281 1025 L C -0.726 176.212 176.870 0.113 0.000 1.014 1025 L CA -0.707 54.223 54.840 0.150 0.000 0.815 1025 L CB 1.535 43.659 42.059 0.108 0.000 1.247 1025 L HN -0.214 nan 8.230 nan 0.000 0.421 1026 V N 5.985 125.973 119.914 0.124 0.000 2.311 1026 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 1026 V C 0.828 176.957 176.094 0.057 0.000 1.022 1026 V CA -0.312 62.041 62.300 0.088 0.000 0.830 1026 V CB 0.815 32.721 31.823 0.138 0.000 1.012 1026 V HN 0.904 nan 8.190 nan 0.000 0.452 1027 E N 2.894 123.111 120.200 0.028 0.000 2.107 1027 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 1027 E C 0.291 176.900 176.600 0.016 0.000 0.982 1027 E CA 0.789 57.201 56.400 0.020 0.000 0.809 1027 E CB 0.315 30.020 29.700 0.009 0.000 0.756 1027 E HN 0.522 nan 8.360 nan 0.000 0.459 1028 K N 0.651 121.047 120.400 -0.006 0.000 2.394 1028 K HA 0.255 4.575 4.320 -0.000 0.000 0.260 1028 K C -0.065 176.491 176.600 -0.074 0.000 0.967 1028 K CA -0.309 55.968 56.287 -0.016 0.000 0.855 1028 K CB 2.323 34.813 32.500 -0.016 0.000 1.101 1028 K HN -0.155 nan 8.250 nan 0.000 0.433 1029 V N 2.530 122.372 119.914 -0.120 0.000 2.908 1029 V HA 0.161 4.281 4.120 -0.000 0.000 0.240 1029 V C -0.108 175.656 176.094 -0.551 0.000 1.117 1029 V CA 0.421 62.503 62.300 -0.363 0.000 1.133 1029 V CB 0.187 31.713 31.823 -0.496 0.000 0.857 1029 V HN 0.545 nan 8.190 nan 0.000 0.478 1030 F N 1.420 121.385 119.950 0.026 0.000 2.363 1030 F HA 0.520 5.047 4.527 -0.000 0.000 0.366 1030 F C -0.200 175.595 175.800 -0.008 0.000 1.083 1030 F CA -0.341 57.659 58.000 -0.000 0.000 1.176 1030 F CB 1.090 40.081 39.000 -0.015 0.000 1.432 1030 F HN -0.022 nan 8.300 nan 0.000 0.482 1031 I N 6.133 126.760 120.570 0.095 0.000 2.306 1031 I HA 0.421 4.590 4.170 -0.000 0.000 0.288 1031 I C -2.149 174.005 176.117 0.061 0.000 1.036 1031 I CA -2.628 58.709 61.300 0.061 0.000 1.221 1031 I CB 1.102 39.111 38.000 0.014 0.000 1.385 1031 I HN 0.155 nan 8.210 nan 0.000 0.472 1032 P HA 0.003 nan 4.420 nan 0.000 0.260 1032 P C 0.708 178.032 177.300 0.040 0.000 1.172 1032 P CA 1.279 64.410 63.100 0.051 0.000 0.760 1032 P CB 0.649 32.371 31.700 0.037 0.000 0.773 1033 G N 1.468 110.296 108.800 0.046 0.000 2.195 1033 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.246 1033 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.246 1033 G C 0.128 175.048 174.900 0.033 0.000 0.984 1033 G CA 0.166 45.290 45.100 0.040 0.000 0.633 1033 G HN 0.955 nan 8.290 nan 0.000 0.525 1034 A N -0.655 122.182 122.820 0.028 0.000 2.569 1034 A HA 0.871 5.191 4.320 -0.000 0.000 0.290 1034 A C -0.409 177.172 177.584 -0.005 0.000 1.136 1034 A CA -0.256 51.785 52.037 0.007 0.000 0.710 1034 A CB 1.196 20.191 19.000 -0.009 0.000 1.303 1034 A HN 1.758 nan 8.150 nan 0.000 0.413 1035 I N -0.746 119.801 120.570 -0.038 0.000 2.336 1035 I HA 0.722 4.891 4.170 -0.000 0.000 0.292 1035 I C -0.354 175.697 176.117 -0.111 0.000 0.991 1035 I CA -0.161 61.092 61.300 -0.079 0.000 1.227 1035 I CB 1.787 39.725 38.000 -0.104 0.000 1.366 1035 I HN 0.366 nan 8.210 nan 0.000 0.466 1036 S N 7.775 123.391 115.700 -0.139 0.000 2.498 1036 S HA 0.672 5.142 4.470 -0.000 0.000 0.324 1036 S C -0.714 173.744 174.600 -0.236 0.000 1.071 1036 S CA -0.628 57.473 58.200 -0.166 0.000 1.113 1036 S CB 0.309 63.418 63.200 -0.152 0.000 0.976 1036 S HN 0.648 nan 8.310 nan 0.000 0.462 1037 L N 3.152 124.229 121.223 -0.244 0.000 2.323 1037 L HA 0.729 5.068 4.340 -0.000 0.000 0.265 1037 L C -0.061 176.596 176.870 -0.355 0.000 1.012 1037 L CA -0.833 53.816 54.840 -0.318 0.000 0.820 1037 L CB 2.475 44.380 42.059 -0.256 0.000 1.334 1037 L HN 0.605 nan 8.230 nan 0.000 0.427 1038 T N -0.360 113.867 114.554 -0.545 0.000 2.928 1038 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 1038 T C -1.525 172.939 174.700 -0.393 0.000 1.000 1038 T CA -0.386 61.410 62.100 -0.506 0.000 0.989 1038 T CB 0.838 69.298 68.868 -0.680 0.000 1.005 1038 T HN 0.428 nan 8.240 nan 0.000 0.442 1039 Y N 3.977 124.101 120.300 -0.293 0.000 2.404 1039 Y HA 0.531 5.081 4.550 -0.000 0.000 0.344 1039 Y C 0.384 176.173 175.900 -0.185 0.000 0.970 1039 Y CA -0.357 57.618 58.100 -0.208 0.000 1.180 1039 Y CB 1.187 39.511 38.460 -0.226 0.000 1.138 1039 Y HN 0.750 nan 8.280 nan 0.000 0.510 1040 T N 5.511 119.957 114.554 -0.180 0.000 2.795 1040 T HA 0.157 4.507 4.350 -0.000 0.000 0.282 1040 T C 0.777 175.380 174.700 -0.162 0.000 0.980 1040 T CA -0.413 61.658 62.100 -0.049 0.000 1.012 1040 T CB 0.439 69.380 68.868 0.122 0.000 0.936 1040 T HN 0.810 nan 8.240 nan 0.000 0.457 1041 H N 3.672 122.788 119.070 0.076 0.000 2.561 1041 H HA 0.054 4.610 4.556 -0.000 0.000 0.278 1041 H C 0.595 175.968 175.328 0.076 0.000 1.014 1041 H CA 0.520 56.643 56.048 0.125 0.000 1.211 1041 H CB 0.098 29.982 29.762 0.202 0.000 1.365 1041 H HN 0.549 nan 8.280 nan 0.000 0.594 1042 N N 1.807 120.591 118.700 0.140 0.000 2.406 1042 N HA -0.052 4.688 4.740 -0.000 0.000 0.269 1042 N C -0.133 175.407 175.510 0.049 0.000 1.210 1042 N CA 0.076 53.193 53.050 0.111 0.000 0.966 1042 N CB 0.199 38.743 38.487 0.094 0.000 1.293 1042 N HN 0.123 nan 8.380 nan 0.000 0.491 1043 D N 1.828 122.268 120.400 0.067 0.000 3.077 1043 D HA -0.262 4.378 4.640 -0.000 0.000 0.217 1043 D C -0.148 176.127 176.300 -0.042 0.000 1.162 1043 D CA 0.657 54.676 54.000 0.032 0.000 0.943 1043 D CB -0.507 40.309 40.800 0.027 0.000 1.122 1043 D HN 0.710 nan 8.370 nan 0.000 0.413 1044 R N -1.648 118.778 120.500 -0.123 0.000 3.641 1044 R HA -0.205 4.135 4.340 -0.000 0.000 0.286 1044 R C 0.739 176.751 176.300 -0.480 0.000 1.153 1044 R CA 1.175 57.033 56.100 -0.404 0.000 0.775 1044 R CB -1.667 28.546 30.300 -0.145 0.000 1.215 1044 R HN 0.482 nan 8.270 nan 0.000 0.474 1045 M N 1.526 120.947 119.600 -0.297 0.000 2.217 1045 M HA 0.283 4.763 4.480 -0.000 0.000 0.354 1045 M C -0.042 176.154 176.300 -0.174 0.000 1.225 1045 M CA -0.310 54.894 55.300 -0.160 0.000 1.137 1045 M CB 0.616 33.199 32.600 -0.028 0.000 1.576 1045 M HN 0.223 nan 8.290 nan 0.000 0.461 1046 I N 5.775 126.296 120.570 -0.081 0.000 2.382 1046 I HA 0.640 4.810 4.170 -0.000 0.000 0.286 1046 I C -1.648 174.492 176.117 0.038 0.000 1.002 1046 I CA -0.414 60.858 61.300 -0.046 0.000 1.135 1046 I CB 0.930 38.962 38.000 0.053 0.000 1.288 1046 I HN 0.656 nan 8.210 nan 0.000 0.448 1047 F N 4.645 124.510 119.950 -0.141 0.000 2.640 1047 F HA 1.094 5.621 4.527 -0.000 0.000 0.324 1047 F C 0.165 175.813 175.800 -0.254 0.000 1.077 1047 F CA -0.458 57.397 58.000 -0.242 0.000 0.965 1047 F CB 1.212 40.075 39.000 -0.228 0.000 1.351 1047 F HN 0.944 nan 8.300 nan 0.000 0.487 1048 G N -0.875 107.717 108.800 -0.346 0.000 2.352 1048 G HA2 0.477 4.436 3.960 -0.000 0.000 0.283 1048 G HA3 0.477 4.436 3.960 -0.000 0.000 0.283 1048 G C -1.508 173.163 174.900 -0.382 0.000 1.308 1048 G CA -0.323 44.561 45.100 -0.360 0.000 0.892 1048 G HN 1.438 nan 8.290 nan 0.000 0.504 1049 G N -1.264 107.311 108.800 -0.375 0.000 2.544 1049 G HA2 0.694 4.654 3.960 -0.000 0.000 0.313 1049 G HA3 0.694 4.654 3.960 -0.000 0.000 0.313 1049 G C -0.900 173.938 174.900 -0.104 0.000 1.316 1049 G CA 0.128 45.057 45.100 -0.284 0.000 0.944 1049 G HN 1.739 nan 8.290 nan 0.000 0.489 1050 V N 2.698 122.578 119.914 -0.056 0.000 2.311 1050 V HA 0.721 4.841 4.120 -0.000 0.000 0.275 1050 V C -0.025 176.131 176.094 0.103 0.000 1.022 1050 V CA -0.277 61.983 62.300 -0.066 0.000 0.830 1050 V CB 1.167 32.812 31.823 -0.296 0.000 1.012 1050 V HN 0.763 nan 8.190 nan 0.000 0.452 1051 T N 9.047 123.685 114.554 0.139 0.000 3.149 1051 T HA 0.510 4.860 4.350 -0.000 0.000 0.373 1051 T C -2.438 172.334 174.700 0.120 0.000 1.364 1051 T CA -1.824 60.360 62.100 0.141 0.000 1.110 1051 T CB 1.023 69.981 68.868 0.150 0.000 1.127 1051 T HN 0.716 nan 8.240 nan 0.000 0.576 1052 P HA 0.245 nan 4.420 nan 0.000 0.275 1052 P C 0.402 177.769 177.300 0.112 0.000 1.228 1052 P CA -0.152 63.044 63.100 0.160 0.000 0.786 1052 P CB 1.692 33.542 31.700 0.249 0.000 0.927 1053 T N -1.721 112.886 114.554 0.089 0.000 3.429 1053 T HA 0.056 4.406 4.350 -0.000 0.000 0.212 1053 T C 1.356 176.097 174.700 0.068 0.000 0.980 1053 T CA 0.889 63.028 62.100 0.065 0.000 1.201 1053 T CB -1.039 67.856 68.868 0.045 0.000 1.289 1053 T HN 0.409 nan 8.240 nan 0.000 0.346 1054 T N -0.683 113.905 114.554 0.057 0.000 3.105 1054 T HA 0.392 4.742 4.350 -0.000 0.000 0.253 1054 T C 0.154 174.885 174.700 0.052 0.000 1.047 1054 T CA -0.289 61.841 62.100 0.050 0.000 0.944 1054 T CB -0.158 68.732 68.868 0.036 0.000 1.016 1054 T HN 0.692 nan 8.240 nan 0.000 0.544 1055 E N 1.606 121.845 120.200 0.064 0.000 2.397 1055 E HA 0.199 4.548 4.350 -0.000 0.000 0.293 1055 E C -1.092 175.557 176.600 0.082 0.000 0.930 1055 E CA -0.655 55.781 56.400 0.060 0.000 0.793 1055 E CB 1.493 31.218 29.700 0.043 0.000 1.259 1055 E HN 0.594 nan 8.360 nan 0.000 0.406 1056 E N 4.463 124.712 120.200 0.082 0.000 2.437 1056 E HA 0.162 4.511 4.350 -0.000 0.000 0.263 1056 E C -0.549 176.110 176.600 0.098 0.000 1.030 1056 E CA 0.044 56.507 56.400 0.105 0.000 0.934 1056 E CB 0.797 30.541 29.700 0.072 0.000 0.943 1056 E HN 0.319 nan 8.360 nan 0.000 0.444 1057 L N 1.553 122.864 121.223 0.146 0.000 2.333 1057 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 1057 L C -0.206 176.764 176.870 0.166 0.000 1.010 1057 L CA -0.850 54.075 54.840 0.141 0.000 0.818 1057 L CB 1.870 44.022 42.059 0.154 0.000 1.306 1057 L HN 0.773 nan 8.230 nan 0.000 0.430 1058 E N 2.139 122.402 120.200 0.106 0.000 2.304 1058 E HA 0.375 4.725 4.350 -0.000 0.000 0.277 1058 E C -1.396 175.210 176.600 0.011 0.000 0.898 1058 E CA -0.670 55.781 56.400 0.085 0.000 0.764 1058 E CB 1.908 31.639 29.700 0.051 0.000 1.216 1058 E HN 0.511 nan 8.360 nan 0.000 0.419 1059 I N 6.402 126.943 120.570 -0.048 0.000 2.483 1059 I HA 0.122 4.291 4.170 -0.000 0.000 0.291 1059 I C 0.266 176.212 176.117 -0.286 0.000 1.112 1059 I CA -0.045 61.073 61.300 -0.303 0.000 1.350 1059 I CB -0.138 37.423 38.000 -0.731 0.000 1.419 1059 I HN 0.433 nan 8.210 nan 0.000 0.523 1060 I N 5.295 125.757 120.570 -0.180 0.000 2.306 1060 I HA 0.569 4.739 4.170 -0.000 0.000 0.288 1060 I C -1.116 174.940 176.117 -0.102 0.000 1.036 1060 I CA -0.605 60.641 61.300 -0.090 0.000 1.221 1060 I CB 0.969 38.950 38.000 -0.031 0.000 1.385 1060 I HN 0.297 nan 8.210 nan 0.000 0.472 1061 L N 6.540 127.731 121.223 -0.053 0.000 2.464 1061 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 1061 L C -0.557 176.350 176.870 0.062 0.000 0.965 1061 L CA 0.127 54.961 54.840 -0.011 0.000 0.833 1061 L CB 2.017 44.066 42.059 -0.016 0.000 1.296 1061 L HN 0.892 nan 8.230 nan 0.000 0.405 1062 D N 0.244 120.663 120.400 0.031 0.000 2.617 1062 D HA 0.027 4.667 4.640 -0.000 0.000 0.124 1062 D C 1.029 177.334 176.300 0.007 0.000 1.490 1062 D CA 0.266 54.282 54.000 0.028 0.000 1.487 1062 D CB 0.088 40.913 40.800 0.042 0.000 1.992 1062 D HN 0.328 nan 8.370 nan 0.000 0.237 1063 K N 0.835 121.236 120.400 0.001 0.000 2.063 1063 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 1063 K C 1.446 178.034 176.600 -0.020 0.000 1.048 1063 K CA 1.582 57.865 56.287 -0.008 0.000 0.928 1063 K CB -0.344 32.151 32.500 -0.009 0.000 0.713 1063 K HN 0.057 nan 8.250 nan 0.000 0.442 1064 E N 1.180 121.362 120.200 -0.031 0.000 2.160 1064 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 1064 E C 1.362 177.926 176.600 -0.061 0.000 0.991 1064 E CA 1.034 57.398 56.400 -0.060 0.000 0.810 1064 E CB -0.086 29.567 29.700 -0.077 0.000 0.742 1064 E HN 0.361 nan 8.360 nan 0.000 0.466 1065 L N -0.992 120.221 121.223 -0.017 0.000 3.066 1065 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 1065 L C 0.745 177.618 176.870 0.005 0.000 1.232 1065 L CA -0.131 54.714 54.840 0.008 0.000 1.031 1065 L CB 0.224 42.319 42.059 0.060 0.000 1.379 1065 L HN 0.198 nan 8.230 nan 0.000 0.563 1066 G N 1.672 110.469 108.800 -0.005 0.000 2.356 1066 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.296 1066 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.296 1066 G C 0.044 174.934 174.900 -0.015 0.000 1.022 1066 G CA 0.659 45.757 45.100 -0.005 0.000 0.961 1066 G HN 0.358 nan 8.290 nan 0.000 0.510 1067 V N -5.215 114.684 119.914 -0.025 0.000 3.182 1067 V HA 0.747 4.867 4.120 -0.000 0.000 0.308 1067 V C 0.597 176.672 176.094 -0.032 0.000 1.240 1067 V CA -0.192 62.071 62.300 -0.061 0.000 1.063 1067 V CB 1.624 33.364 31.823 -0.137 0.000 1.076 1067 V HN -0.056 nan 8.190 nan 0.000 0.446 1068 D N -0.281 120.101 120.400 -0.030 0.000 2.240 1068 D HA 0.166 4.806 4.640 -0.000 0.000 0.206 1068 D C -0.022 176.394 176.300 0.193 0.000 0.963 1068 D CA 2.015 56.077 54.000 0.102 0.000 0.863 1068 D CB 0.220 41.145 40.800 0.208 0.000 0.973 1068 D HN 0.797 nan 8.370 nan 0.000 0.501 1069 Y N -3.662 116.631 120.300 -0.010 0.000 2.513 1069 Y HA 0.266 4.816 4.550 -0.000 0.000 0.340 1069 Y C 0.715 176.647 175.900 0.053 0.000 1.055 1069 Y CA -1.516 56.577 58.100 -0.011 0.000 1.020 1069 Y CB 0.405 38.809 38.460 -0.095 0.000 1.301 1069 Y HN -0.279 nan 8.280 nan 0.000 0.453 1070 F N 2.574 122.508 119.950 -0.027 0.000 2.064 1070 F HA -0.303 4.224 4.527 -0.000 0.000 0.293 1070 F C 0.809 176.538 175.800 -0.119 0.000 1.086 1070 F CA 2.390 60.353 58.000 -0.061 0.000 1.242 1070 F CB -0.158 38.833 39.000 -0.016 0.000 0.970 1070 F HN 0.628 nan 8.300 nan 0.000 0.494 1071 L N -0.155 120.905 121.223 -0.272 0.000 2.791 1071 L HA 0.114 4.453 4.340 -0.000 0.000 0.239 1071 L C 1.800 178.440 176.870 -0.384 0.000 1.203 1071 L CA 0.160 54.742 54.840 -0.430 0.000 1.002 1071 L CB -0.500 41.371 42.059 -0.312 0.000 1.295 1071 L HN 0.235 nan 8.230 nan 0.000 0.504 1072 E N 1.676 121.417 120.200 -0.766 0.000 2.130 1072 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 1072 E C 1.057 177.453 176.600 -0.340 0.000 0.998 1072 E CA 1.312 57.191 56.400 -0.869 0.000 0.806 1072 E CB 0.298 29.345 29.700 -1.089 0.000 0.738 1072 E HN 0.441 nan 8.360 nan 0.000 0.459 1073 R N -0.495 119.843 120.500 -0.269 0.000 2.668 1073 R HA 0.329 4.669 4.340 -0.000 0.000 0.435 1073 R C -0.647 175.572 176.300 -0.135 0.000 1.059 1073 R CA -0.173 55.846 56.100 -0.135 0.000 1.073 1073 R CB 0.937 31.196 30.300 -0.068 0.000 1.401 1073 R HN -0.116 nan 8.270 nan 0.000 0.590 1074 R N 0.602 120.979 120.500 -0.206 0.000 2.774 1074 R HA 0.247 4.587 4.340 -0.000 0.000 0.272 1074 R C -0.876 175.288 176.300 -0.228 0.000 1.000 1074 R CA -0.858 55.106 56.100 -0.225 0.000 0.906 1074 R CB 2.211 32.308 30.300 -0.339 0.000 1.227 1074 R HN 0.190 nan 8.270 nan 0.000 0.468 1075 E N 2.435 122.533 120.200 -0.169 0.000 2.235 1075 E HA 0.651 5.000 4.350 -0.000 0.000 0.265 1075 E C -1.167 175.306 176.600 -0.213 0.000 0.940 1075 E CA -0.989 55.306 56.400 -0.174 0.000 0.819 1075 E CB 2.486 32.210 29.700 0.040 0.000 1.206 1075 E HN 0.369 nan 8.360 nan 0.000 0.409 1076 L N 0.235 121.288 121.223 -0.284 0.000 2.482 1076 L HA 0.701 5.041 4.340 -0.000 0.000 0.263 1076 L C -0.981 175.828 176.870 -0.102 0.000 0.957 1076 L CA -0.484 54.260 54.840 -0.160 0.000 0.836 1076 L CB 2.094 44.071 42.059 -0.137 0.000 1.324 1076 L HN 0.781 nan 8.230 nan 0.000 0.406 1077 G N 3.260 112.071 108.800 0.018 0.000 2.420 1077 G HA2 0.680 4.640 3.960 -0.000 0.000 0.331 1077 G HA3 0.680 4.640 3.960 -0.000 0.000 0.331 1077 G C -1.519 173.448 174.900 0.112 0.000 1.168 1077 G CA -0.557 44.609 45.100 0.110 0.000 0.936 1077 G HN 0.532 nan 8.290 nan 0.000 0.479 1078 V N 1.639 121.672 119.914 0.199 0.000 2.888 1078 V HA 0.599 4.719 4.120 -0.000 0.000 0.309 1078 V C -0.582 175.670 176.094 0.263 0.000 1.114 1078 V CA -0.633 61.805 62.300 0.230 0.000 0.940 1078 V CB 1.999 34.019 31.823 0.328 0.000 1.021 1078 V HN 0.705 nan 8.190 nan 0.000 0.426 1079 I N 2.635 123.339 120.570 0.223 0.000 2.610 1079 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 1079 I C -0.877 175.296 176.117 0.092 0.000 1.163 1079 I CA -0.531 60.845 61.300 0.126 0.000 1.044 1079 I CB 2.298 40.215 38.000 -0.139 0.000 1.251 1079 I HN 0.640 nan 8.210 nan 0.000 0.424 1080 N N 6.422 125.155 118.700 0.056 0.000 2.411 1080 N HA 0.258 4.998 4.740 -0.000 0.000 0.259 1080 N C 0.407 175.742 175.510 -0.292 0.000 1.103 1080 N CA -0.087 52.822 53.050 -0.234 0.000 0.954 1080 N CB 0.901 39.190 38.487 -0.330 0.000 1.085 1080 N HN 0.480 nan 8.380 nan 0.000 0.485 1081 I N 1.704 121.990 120.570 -0.473 0.000 3.427 1081 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 1081 I C 1.466 177.290 176.117 -0.489 0.000 1.249 1081 I CA 0.415 61.340 61.300 -0.624 0.000 1.421 1081 I CB -1.118 36.233 38.000 -1.081 0.000 1.086 1081 I HN 0.554 nan 8.210 nan 0.000 0.448 1082 G N -0.117 108.395 108.800 -0.481 0.000 3.075 1082 G HA2 0.493 4.453 3.960 -0.000 0.000 0.156 1082 G HA3 0.493 4.453 3.960 -0.000 0.000 0.156 1082 G C 0.295 175.034 174.900 -0.268 0.000 1.403 1082 G CA 0.122 45.006 45.100 -0.361 0.000 1.033 1082 G HN 0.307 nan 8.290 nan 0.000 0.589 1083 G N 0.253 108.911 108.800 -0.236 0.000 2.634 1083 G HA2 0.511 4.471 3.960 -0.000 0.000 0.255 1083 G HA3 0.511 4.471 3.960 -0.000 0.000 0.255 1083 G C -2.264 172.504 174.900 -0.220 0.000 1.205 1083 G CA -0.709 44.281 45.100 -0.183 0.000 0.884 1083 G HN 0.445 nan 8.290 nan 0.000 0.549 1084 P HA 0.229 nan 4.420 nan 0.000 0.268 1084 P C 0.244 177.363 177.300 -0.303 0.000 1.205 1084 P CA 0.288 63.253 63.100 -0.225 0.000 0.771 1084 P CB 1.462 33.051 31.700 -0.184 0.000 0.858 1085 G N 1.319 109.897 108.800 -0.369 0.000 2.947 1085 G HA2 0.721 4.681 3.960 -0.000 0.000 0.293 1085 G HA3 0.721 4.681 3.960 -0.000 0.000 0.293 1085 G C -1.914 172.623 174.900 -0.605 0.000 1.243 1085 G CA -0.650 44.228 45.100 -0.370 0.000 0.802 1085 G HN 0.341 nan 8.290 nan 0.000 0.560 1086 F N -0.690 119.472 119.950 0.354 0.000 2.601 1086 F HA 0.673 5.200 4.527 -0.000 0.000 0.309 1086 F C -0.389 175.507 175.800 0.161 0.000 1.089 1086 F CA -0.784 57.355 58.000 0.231 0.000 0.940 1086 F CB 2.550 41.622 39.000 0.120 0.000 1.273 1086 F HN 0.371 nan 8.300 nan 0.000 0.450 1087 I N 1.697 122.402 120.570 0.226 0.000 2.466 1087 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 1087 I C -1.217 174.830 176.117 -0.116 0.000 1.026 1087 I CA -0.315 60.911 61.300 -0.122 0.000 1.078 1087 I CB 1.669 39.579 38.000 -0.149 0.000 1.249 1087 I HN 0.715 nan 8.210 nan 0.000 0.429 1088 E N 8.025 128.078 120.200 -0.246 0.000 2.149 1088 E HA 0.254 4.603 4.350 -0.000 0.000 0.255 1088 E C -1.295 175.163 176.600 -0.237 0.000 0.888 1088 E CA -0.826 55.466 56.400 -0.179 0.000 0.742 1088 E CB 1.385 31.002 29.700 -0.139 0.000 1.164 1088 E HN 0.562 nan 8.360 nan 0.000 0.422 1089 I N 4.369 124.807 120.570 -0.220 0.000 2.306 1089 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 1089 I C -0.646 175.396 176.117 -0.124 0.000 1.036 1089 I CA -0.172 60.996 61.300 -0.220 0.000 1.221 1089 I CB 0.551 38.357 38.000 -0.323 0.000 1.385 1089 I HN 0.455 nan 8.210 nan 0.000 0.472 1090 D N 5.940 126.289 120.400 -0.084 0.000 2.697 1090 D HA -0.181 4.459 4.640 -0.000 0.000 0.238 1090 D C 1.052 177.313 176.300 -0.065 0.000 1.152 1090 D CA 1.633 55.604 54.000 -0.050 0.000 0.666 1090 D CB -1.073 39.702 40.800 -0.041 0.000 1.037 1090 D HN 1.282 nan 8.370 nan 0.000 0.423 1091 G N -0.754 107.996 108.800 -0.083 0.000 2.729 1091 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 1091 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 1091 G C 0.588 175.449 174.900 -0.064 0.000 1.252 1091 G CA 0.364 45.418 45.100 -0.078 0.000 0.751 1091 G HN 1.405 nan 8.290 nan 0.000 0.527 1092 A N 1.235 124.025 122.820 -0.049 0.000 2.505 1092 A HA 0.516 4.836 4.320 -0.000 0.000 0.271 1092 A C 0.416 177.984 177.584 -0.025 0.000 1.112 1092 A CA 1.422 53.444 52.037 -0.025 0.000 0.781 1092 A CB -0.030 18.969 19.000 -0.001 0.000 1.059 1092 A HN 0.646 nan 8.150 nan 0.000 0.508 1093 K N 3.144 123.535 120.400 -0.015 0.000 2.263 1093 K HA 0.372 4.692 4.320 -0.000 0.000 0.272 1093 K C -0.220 176.427 176.600 0.078 0.000 1.033 1093 K CA -0.132 56.156 56.287 0.001 0.000 0.884 1093 K CB 0.636 33.097 32.500 -0.064 0.000 1.107 1093 K HN 0.862 nan 8.250 nan 0.000 0.460 1094 E N 0.910 121.210 120.200 0.166 0.000 2.334 1094 E HA 0.274 4.624 4.350 -0.000 0.000 0.256 1094 E C -0.803 176.027 176.600 0.384 0.000 0.958 1094 E CA -1.104 55.439 56.400 0.239 0.000 0.821 1094 E CB 1.627 31.480 29.700 0.255 0.000 1.269 1094 E HN 0.610 nan 8.360 nan 0.000 0.413 1095 T N -1.012 113.734 114.554 0.321 0.000 2.795 1095 T HA 0.513 4.862 4.350 -0.000 0.000 0.282 1095 T C -0.051 174.744 174.700 0.158 0.000 0.980 1095 T CA -0.846 61.408 62.100 0.256 0.000 1.012 1095 T CB 0.516 69.496 68.868 0.187 0.000 0.936 1095 T HN 0.176 nan 8.240 nan 0.000 0.457 1096 M N 3.312 122.973 119.600 0.101 0.000 2.023 1096 M HA 0.421 4.901 4.480 -0.000 0.000 0.325 1096 M C -0.279 176.028 176.300 0.011 0.000 0.963 1096 M CA -0.784 54.621 55.300 0.175 0.000 0.928 1096 M CB 1.300 34.185 32.600 0.475 0.000 1.429 1096 M HN 0.701 nan 8.290 nan 0.000 0.404 1097 K N 2.397 122.798 120.400 0.001 0.000 2.090 1097 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 1097 K C -0.171 176.401 176.600 -0.048 0.000 0.995 1097 K CA -0.422 55.834 56.287 -0.053 0.000 0.914 1097 K CB 1.075 33.555 32.500 -0.032 0.000 1.057 1097 K HN 0.469 nan 8.250 nan 0.000 0.462 1098 K N 2.045 122.395 120.400 -0.083 0.000 2.550 1098 K HA -0.160 4.160 4.320 -0.000 0.000 0.280 1098 K C -0.492 176.102 176.600 -0.010 0.000 0.987 1098 K CA 1.144 57.385 56.287 -0.078 0.000 1.048 1098 K CB 0.171 32.624 32.500 -0.079 0.000 0.879 1098 K HN 0.693 nan 8.250 nan 0.000 0.491 1099 Q N -0.312 119.514 119.800 0.043 0.000 2.342 1099 Q HA -0.219 4.121 4.340 -0.000 0.000 0.196 1099 Q C -0.895 175.237 176.000 0.220 0.000 0.629 1099 Q CA 1.305 57.180 55.803 0.120 0.000 1.365 1099 Q CB -1.223 27.498 28.738 -0.028 0.000 1.406 1099 Q HN 0.731 nan 8.270 nan 0.000 0.840 1100 D N 0.259 120.757 120.400 0.164 0.000 2.302 1100 D HA 0.523 5.163 4.640 -0.000 0.000 0.248 1100 D C 0.551 177.046 176.300 0.326 0.000 1.094 1100 D CA 0.989 55.110 54.000 0.202 0.000 0.897 1100 D CB 1.164 42.052 40.800 0.146 0.000 1.200 1100 D HN 0.292 nan 8.370 nan 0.000 0.429 1101 G N 0.442 109.463 108.800 0.369 0.000 3.015 1101 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 1101 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 1101 G C -1.779 173.323 174.900 0.337 0.000 1.386 1101 G CA -0.558 44.805 45.100 0.440 0.000 0.959 1101 G HN 0.439 nan 8.290 nan 0.000 0.522 1102 Y N -1.141 119.325 120.300 0.276 0.000 2.465 1102 Y HA 0.372 4.922 4.550 -0.000 0.000 0.323 1102 Y C -1.952 174.068 175.900 0.201 0.000 1.191 1102 Y CA -1.086 57.140 58.100 0.210 0.000 1.082 1102 Y CB 2.358 40.914 38.460 0.160 0.000 1.334 1102 Y HN 0.686 nan 8.280 nan 0.000 0.449 1103 Y N 6.777 127.371 120.300 0.490 0.000 2.369 1103 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 1103 Y C -1.315 174.752 175.900 0.278 0.000 0.961 1103 Y CA -0.872 57.401 58.100 0.288 0.000 1.186 1103 Y CB 0.494 39.063 38.460 0.183 0.000 1.139 1103 Y HN 0.410 nan 8.280 nan 0.000 0.494 1104 I N 6.309 126.516 120.570 -0.605 0.000 2.404 1104 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 1104 I C 0.692 176.368 176.117 -0.735 0.000 0.992 1104 I CA -0.793 60.209 61.300 -0.497 0.000 1.149 1104 I CB 1.642 39.443 38.000 -0.333 0.000 1.315 1104 I HN 0.807 nan 8.210 nan 0.000 0.446 1105 G N 4.130 112.707 108.800 -0.371 0.000 2.511 1105 G HA2 0.297 4.257 3.960 -0.000 0.000 0.316 1105 G HA3 0.297 4.257 3.960 -0.000 0.000 0.316 1105 G C -0.560 174.280 174.900 -0.100 0.000 1.210 1105 G CA -0.700 44.307 45.100 -0.155 0.000 0.969 1105 G HN 0.661 nan 8.290 nan 0.000 0.492 1106 K N -0.112 120.264 120.400 -0.040 0.000 2.550 1106 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 1106 K C 0.303 176.885 176.600 -0.030 0.000 0.987 1106 K CA 1.282 57.532 56.287 -0.061 0.000 1.048 1106 K CB 0.012 32.485 32.500 -0.044 0.000 0.879 1106 K HN 0.754 nan 8.250 nan 0.000 0.491 1107 E N -0.291 119.913 120.200 0.007 0.000 3.927 1107 E HA -0.200 4.150 4.350 -0.000 0.000 0.330 1107 E C -0.697 176.010 176.600 0.178 0.000 0.751 1107 E CA 1.157 57.656 56.400 0.164 0.000 1.254 1107 E CB -1.678 28.077 29.700 0.092 0.000 1.643 1107 E HN 0.897 nan 8.360 nan 0.000 0.430 1108 T N -1.094 113.504 114.554 0.074 0.000 2.779 1108 T HA 0.235 4.585 4.350 -0.000 0.000 0.296 1108 T C 1.097 175.803 174.700 0.010 0.000 0.938 1108 T CA -0.635 61.466 62.100 0.001 0.000 1.119 1108 T CB 1.483 70.314 68.868 -0.063 0.000 0.891 1108 T HN -0.075 nan 8.240 nan 0.000 0.526 1109 K N 2.622 122.938 120.400 -0.141 0.000 1.985 1109 K HA -0.045 4.274 4.320 -0.000 0.000 0.210 1109 K C 0.119 176.479 176.600 -0.400 0.000 1.047 1109 K CA 1.560 57.614 56.287 -0.389 0.000 0.932 1109 K CB -0.342 31.943 32.500 -0.357 0.000 0.716 1109 K HN 0.813 nan 8.250 nan 0.000 0.439 1110 H N -1.222 117.792 119.070 -0.094 0.000 2.658 1110 H HA 0.344 4.900 4.556 -0.000 0.000 0.337 1110 H C -1.229 174.017 175.328 -0.137 0.000 1.009 1110 H CA -0.583 55.419 56.048 -0.078 0.000 1.231 1110 H CB 1.797 31.502 29.762 -0.095 0.000 1.508 1110 H HN -0.266 nan 8.280 nan 0.000 0.517 1111 V N 4.786 124.661 119.914 -0.064 0.000 2.326 1111 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 1111 V C -0.076 175.734 176.094 -0.473 0.000 1.015 1111 V CA -0.715 61.403 62.300 -0.304 0.000 0.823 1111 V CB 0.651 32.292 31.823 -0.303 0.000 1.009 1111 V HN 0.695 nan 8.190 nan 0.000 0.436 1112 R N 4.380 124.586 120.500 -0.491 0.000 2.393 1112 R HA 0.645 4.985 4.340 -0.000 0.000 0.310 1112 R C -1.345 174.604 176.300 -0.585 0.000 0.968 1112 R CA -0.422 55.435 56.100 -0.405 0.000 0.867 1112 R CB 1.765 31.967 30.300 -0.162 0.000 1.124 1112 R HN 0.464 nan 8.270 nan 0.000 0.450 1113 F N 0.837 120.719 119.950 -0.112 0.000 2.450 1113 F HA 0.446 4.972 4.527 -0.000 0.000 0.332 1113 F C 0.637 176.496 175.800 0.098 0.000 1.093 1113 F CA -0.463 57.447 58.000 -0.150 0.000 1.003 1113 F CB 2.010 40.839 39.000 -0.285 0.000 1.151 1113 F HN 0.506 nan 8.300 nan 0.000 0.474 1114 S N 0.251 116.212 115.700 0.435 0.000 2.550 1114 S HA 0.783 5.252 4.470 -0.000 0.000 0.270 1114 S C -1.184 173.669 174.600 0.421 0.000 1.145 1114 S CA -0.905 57.532 58.200 0.393 0.000 0.852 1114 S CB 1.622 65.020 63.200 0.331 0.000 1.119 1114 S HN 0.421 nan 8.310 nan 0.000 0.465 1115 S N 0.710 116.578 115.700 0.280 0.000 2.621 1115 S HA 0.460 4.929 4.470 -0.000 0.000 0.302 1115 S C 0.736 175.438 174.600 0.171 0.000 1.093 1115 S CA -0.741 57.543 58.200 0.141 0.000 1.017 1115 S CB 1.387 64.631 63.200 0.074 0.000 1.077 1115 S HN 0.911 nan 8.310 nan 0.000 0.517 1116 E N 0.072 120.311 120.200 0.064 0.000 2.481 1116 E HA 0.162 4.512 4.350 -0.000 0.000 0.198 1116 E C -0.161 176.491 176.600 0.087 0.000 1.027 1116 E CA -0.088 56.405 56.400 0.156 0.000 0.900 1116 E CB 0.091 29.858 29.700 0.111 0.000 0.993 1116 E HN 0.366 nan 8.360 nan 0.000 0.482 1117 N N 0.502 119.229 118.700 0.044 0.000 2.655 1117 N HA 0.187 4.926 4.740 -0.000 0.000 0.277 1117 N C -2.561 172.961 175.510 0.019 0.000 1.177 1117 N CA -1.865 51.201 53.050 0.028 0.000 0.882 1117 N CB 1.959 40.449 38.487 0.006 0.000 1.481 1117 N HN -0.268 nan 8.380 nan 0.000 0.547 1118 P HA -0.090 nan 4.420 nan 0.000 0.219 1118 P C 0.638 177.944 177.300 0.010 0.000 1.146 1118 P CA 0.798 63.913 63.100 0.025 0.000 0.808 1118 P CB 0.373 32.091 31.700 0.031 0.000 0.779 1119 D N -0.968 119.436 120.400 0.005 0.000 2.183 1119 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 1119 D C 0.484 176.775 176.300 -0.014 0.000 0.969 1119 D CA 0.946 54.945 54.000 -0.001 0.000 0.842 1119 D CB -0.114 40.686 40.800 0.000 0.000 0.957 1119 D HN 0.061 nan 8.370 nan 0.000 0.484 1120 N N 0.525 119.211 118.700 -0.023 0.000 2.813 1120 N HA 0.182 4.922 4.740 -0.000 0.000 0.282 1120 N C -2.743 172.728 175.510 -0.065 0.000 1.748 1120 N CA -1.611 51.411 53.050 -0.046 0.000 0.860 1120 N CB 1.312 39.771 38.487 -0.047 0.000 1.204 1120 N HN -0.094 nan 8.380 nan 0.000 0.490 1121 P HA 0.099 nan 4.420 nan 0.000 0.269 1121 P C -0.591 176.618 177.300 -0.152 0.000 1.217 1121 P CA -0.251 62.808 63.100 -0.068 0.000 0.783 1121 P CB 0.846 32.526 31.700 -0.033 0.000 0.898 1122 A N 3.010 125.718 122.820 -0.187 0.000 2.366 1122 A HA 0.266 4.586 4.320 -0.000 0.000 0.272 1122 A C 0.309 177.630 177.584 -0.439 0.000 1.135 1122 A CA -0.462 51.333 52.037 -0.404 0.000 0.804 1122 A CB -0.011 18.655 19.000 -0.557 0.000 1.064 1122 A HN 0.408 nan 8.150 nan 0.000 0.499 1123 K N 3.051 123.122 120.400 -0.548 0.000 2.354 1123 K HA 0.291 4.610 4.320 -0.000 0.000 0.257 1123 K C -1.584 174.766 176.600 -0.416 0.000 1.062 1123 K CA 0.202 56.192 56.287 -0.495 0.000 0.971 1123 K CB 0.733 32.651 32.500 -0.970 0.000 1.305 1123 K HN 0.609 nan 8.250 nan 0.000 0.449 1124 F N 2.422 122.356 119.950 -0.027 0.000 2.421 1124 F HA 0.101 4.628 4.527 -0.000 0.000 0.358 1124 F C 0.338 176.193 175.800 0.091 0.000 1.115 1124 F CA -0.816 57.145 58.000 -0.065 0.000 1.160 1124 F CB 0.354 39.125 39.000 -0.382 0.000 1.123 1124 F HN 0.419 nan 8.300 nan 0.000 0.508 1125 Y N 6.331 126.752 120.300 0.201 0.000 2.367 1125 Y HA 0.535 5.084 4.550 -0.000 0.000 0.342 1125 Y C -0.461 175.471 175.900 0.053 0.000 0.979 1125 Y CA -1.666 56.526 58.100 0.152 0.000 1.161 1125 Y CB 0.440 38.976 38.460 0.127 0.000 1.155 1125 Y HN 0.495 nan 8.280 nan 0.000 0.503 1126 I N 2.358 122.642 120.570 -0.477 0.000 2.603 1126 I HA 0.690 4.860 4.170 -0.000 0.000 0.300 1126 I C -0.709 175.171 176.117 -0.395 0.000 1.017 1126 I CA -0.685 60.430 61.300 -0.307 0.000 1.098 1126 I CB 2.261 40.169 38.000 -0.155 0.000 1.279 1126 I HN 0.425 nan 8.210 nan 0.000 0.437 1127 S N 5.163 120.753 115.700 -0.183 0.000 2.774 1127 S HA 0.548 5.018 4.470 -0.000 0.000 0.297 1127 S C -0.990 173.595 174.600 -0.025 0.000 1.143 1127 S CA -0.481 57.661 58.200 -0.097 0.000 1.090 1127 S CB 0.434 63.587 63.200 -0.077 0.000 1.019 1127 S HN 0.958 nan 8.310 nan 0.000 0.482 1128 C N 5.493 124.798 119.300 0.007 0.000 2.355 1128 C HA 0.923 5.383 4.460 -0.000 0.000 0.332 1128 C C -0.439 174.523 174.990 -0.047 0.000 1.255 1128 C CA 0.043 59.047 59.018 -0.022 0.000 1.792 1128 C CB 0.128 27.896 27.740 0.047 0.000 2.300 1128 C HN 0.742 nan 8.230 nan 0.000 0.515 1129 V N 6.529 126.395 119.914 -0.079 0.000 2.971 1129 V HA 0.473 4.592 4.120 -0.000 0.000 0.309 1129 V C -2.352 173.685 176.094 -0.096 0.000 1.130 1129 V CA -1.479 60.777 62.300 -0.074 0.000 0.964 1129 V CB 2.500 34.300 31.823 -0.037 0.000 1.029 1129 V HN 0.742 nan 8.190 nan 0.000 0.427 1130 P HA 0.333 nan 4.420 nan 0.000 0.265 1130 P C -1.100 176.093 177.300 -0.178 0.000 1.193 1130 P CA 0.287 63.323 63.100 -0.107 0.000 0.765 1130 P CB 0.550 32.216 31.700 -0.057 0.000 0.823 1131 A N 2.773 125.488 122.820 -0.175 0.000 2.398 1131 A HA 0.483 4.803 4.320 -0.000 0.000 0.301 1131 A C 0.037 177.552 177.584 -0.115 0.000 1.041 1131 A CA -0.379 51.554 52.037 -0.174 0.000 0.711 1131 A CB 0.730 19.720 19.000 -0.018 0.000 1.240 1131 A HN 0.584 nan 8.150 nan 0.000 0.420 1132 H N 0.784 119.895 119.070 0.069 0.000 2.595 1132 H HA 0.125 4.681 4.556 -0.000 0.000 0.265 1132 H C 0.266 175.631 175.328 0.061 0.000 0.953 1132 H CA 0.848 56.927 56.048 0.051 0.000 1.197 1132 H CB 0.252 30.049 29.762 0.059 0.000 1.438 1132 H HN 0.744 nan 8.280 nan 0.000 0.531 1133 H N 0.806 119.900 119.070 0.040 0.000 2.679 1133 H HA 0.366 4.921 4.556 -0.000 0.000 0.367 1133 H C -0.637 174.588 175.328 -0.170 0.000 1.162 1133 H CA -0.666 55.320 56.048 -0.103 0.000 1.181 1133 H CB 2.466 32.106 29.762 -0.204 0.000 1.693 1133 H HN 0.012 nan 8.280 nan 0.000 0.538 1134 K N 4.323 124.281 120.400 -0.736 0.000 2.263 1134 K HA 0.238 4.558 4.320 -0.000 0.000 0.272 1134 K C -1.472 174.913 176.600 -0.357 0.000 1.033 1134 K CA -0.386 55.675 56.287 -0.376 0.000 0.884 1134 K CB 0.440 32.780 32.500 -0.267 0.000 1.107 1134 K HN 0.406 nan 8.250 nan 0.000 0.460 1135 Y N 3.686 124.105 120.300 0.199 0.000 2.496 1135 Y HA 0.361 4.910 4.550 -0.000 0.000 0.331 1135 Y C -1.719 174.328 175.900 0.245 0.000 1.140 1135 Y CA -2.251 55.999 58.100 0.250 0.000 1.166 1135 Y CB 1.132 39.740 38.460 0.248 0.000 1.249 1135 Y HN 0.591 nan 8.280 nan 0.000 0.479 1136 P HA -0.008 nan 4.420 nan 0.000 0.269 1136 P C -1.104 176.415 177.300 0.366 0.000 1.209 1136 P CA -0.165 63.102 63.100 0.278 0.000 0.776 1136 P CB 0.706 32.532 31.700 0.210 0.000 0.876 1137 N N 0.782 119.651 118.700 0.282 0.000 2.513 1137 N HA 0.258 4.998 4.740 -0.000 0.000 0.268 1137 N C -0.323 175.436 175.510 0.415 0.000 1.180 1137 N CA -0.177 53.079 53.050 0.344 0.000 0.948 1137 N CB 0.947 39.555 38.487 0.202 0.000 1.083 1137 N HN 0.305 nan 8.380 nan 0.000 0.455 1138 V N 0.577 120.785 119.914 0.489 0.000 2.668 1138 V HA 0.353 4.472 4.120 -0.000 0.000 0.304 1138 V C -0.378 175.626 176.094 -0.149 0.000 1.071 1138 V CA -1.013 61.409 62.300 0.205 0.000 0.894 1138 V CB 1.685 33.595 31.823 0.145 0.000 1.008 1138 V HN 0.659 nan 8.190 nan 0.000 0.425 1139 K N 5.816 125.884 120.400 -0.553 0.000 2.270 1139 K HA 0.627 4.947 4.320 -0.000 0.000 0.276 1139 K C -0.938 175.444 176.600 -0.363 0.000 1.023 1139 K CA -0.450 55.264 56.287 -0.955 0.000 0.955 1139 K CB 0.900 32.947 32.500 -0.756 0.000 0.975 1139 K HN 0.814 nan 8.250 nan 0.000 0.471 1140 I N 2.440 122.858 120.570 -0.254 0.000 2.436 1140 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 1140 I C -0.737 175.310 176.117 -0.116 0.000 1.010 1140 I CA -0.732 60.480 61.300 -0.147 0.000 1.098 1140 I CB 2.205 40.150 38.000 -0.092 0.000 1.266 1140 I HN 0.490 nan 8.210 nan 0.000 0.434 1141 S N 5.132 120.746 115.700 -0.143 0.000 2.502 1141 S HA 0.355 4.825 4.470 -0.000 0.000 0.304 1141 S C 1.064 175.578 174.600 -0.142 0.000 1.097 1141 S CA -0.675 57.469 58.200 -0.095 0.000 1.045 1141 S CB 1.667 64.830 63.200 -0.061 0.000 1.019 1141 S HN 0.543 nan 8.310 nan 0.000 0.481 1142 I N 1.725 122.230 120.570 -0.109 0.000 2.182 1142 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 1142 I C 1.821 177.918 176.117 -0.034 0.000 1.073 1142 I CA 1.596 62.846 61.300 -0.084 0.000 1.335 1142 I CB -1.151 36.808 38.000 -0.069 0.000 1.031 1142 I HN 0.526 nan 8.210 nan 0.000 0.420 1143 D N 1.597 121.973 120.400 -0.040 0.000 2.156 1143 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 1143 D C 1.966 178.234 176.300 -0.053 0.000 0.998 1143 D CA 2.154 56.134 54.000 -0.033 0.000 0.842 1143 D CB -0.781 39.999 40.800 -0.034 0.000 0.974 1143 D HN 0.775 nan 8.370 nan 0.000 0.447 1144 E N 0.781 120.937 120.200 -0.074 0.000 2.492 1144 E HA -0.123 4.227 4.350 -0.000 0.000 0.204 1144 E C 0.548 177.085 176.600 -0.105 0.000 1.073 1144 E CA 0.471 56.821 56.400 -0.084 0.000 0.887 1144 E CB -0.334 29.312 29.700 -0.089 0.000 0.813 1144 E HN 0.364 nan 8.360 nan 0.000 0.562 1145 I N 2.219 122.720 120.570 -0.114 0.000 2.377 1145 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 1145 I C 0.027 176.050 176.117 -0.157 0.000 0.987 1145 I CA -0.943 60.273 61.300 -0.139 0.000 1.185 1145 I CB 1.825 39.737 38.000 -0.146 0.000 1.341 1145 I HN -0.032 nan 8.210 nan 0.000 0.455 1146 T N 3.895 118.338 114.554 -0.184 0.000 2.794 1146 T HA 0.342 4.692 4.350 -0.000 0.000 0.304 1146 T C -2.172 172.336 174.700 -0.319 0.000 0.973 1146 T CA -1.909 60.067 62.100 -0.206 0.000 0.972 1146 T CB 0.273 69.053 68.868 -0.146 0.000 0.952 1146 T HN 0.335 nan 8.240 nan 0.000 0.509 1147 P HA 0.100 nan 4.420 nan 0.000 0.264 1147 P C -0.321 176.764 177.300 -0.358 0.000 1.229 1147 P CA -0.470 62.174 63.100 -0.760 0.000 0.780 1147 P CB 0.372 31.307 31.700 -1.276 0.000 0.808 1148 M N 4.818 124.274 119.600 -0.240 0.000 2.775 1148 M HA 0.073 4.553 4.480 -0.000 0.000 0.313 1148 M C 0.462 176.714 176.300 -0.080 0.000 1.429 1148 M CA -0.555 54.669 55.300 -0.127 0.000 1.494 1148 M CB -1.102 31.447 32.600 -0.086 0.000 1.274 1148 M HN 0.293 nan 8.290 nan 0.000 0.491 1149 E N 2.205 122.359 120.200 -0.076 0.000 2.366 1149 E HA 0.579 4.929 4.350 -0.000 0.000 0.266 1149 E C -0.305 176.288 176.600 -0.012 0.000 1.051 1149 E CA -0.410 55.972 56.400 -0.030 0.000 0.884 1149 E CB 0.672 30.356 29.700 -0.027 0.000 1.006 1149 E HN 0.645 nan 8.360 nan 0.000 0.417 1150 T N -1.283 113.277 114.554 0.009 0.000 2.648 1150 T HA 0.641 4.991 4.350 -0.000 0.000 0.304 1150 T C 0.386 175.102 174.700 0.026 0.000 1.312 1150 T CA -0.420 61.687 62.100 0.012 0.000 1.023 1150 T CB 0.847 69.722 68.868 0.012 0.000 1.612 1150 T HN 1.338 nan 8.240 nan 0.000 0.487 1151 G N 0.148 108.962 108.800 0.023 0.000 2.814 1151 G HA2 0.275 4.234 3.960 -0.000 0.000 0.677 1151 G HA3 0.275 4.234 3.960 -0.000 0.000 0.677 1151 G C -1.134 173.780 174.900 0.024 0.000 1.429 1151 G CA 0.105 45.224 45.100 0.031 0.000 0.868 1151 G HN 1.245 nan 8.290 nan 0.000 0.553 1152 D N -0.225 120.191 120.400 0.026 0.000 2.947 1152 D HA 0.620 5.260 4.640 -0.000 0.000 0.224 1152 D C -0.901 175.418 176.300 0.032 0.000 1.230 1152 D CA -1.106 52.907 54.000 0.021 0.000 0.871 1152 D CB 2.119 42.924 40.800 0.009 0.000 1.671 1152 D HN 0.171 nan 8.370 nan 0.000 0.507 1153 P HA -0.137 nan 4.420 nan 0.000 0.226 1153 P C 1.298 178.620 177.300 0.037 0.000 1.146 1153 P CA 0.397 63.519 63.100 0.037 0.000 0.773 1153 P CB 0.459 32.175 31.700 0.027 0.000 0.772 1154 L N 0.334 121.572 121.223 0.025 0.000 2.313 1154 L HA 0.032 4.372 4.340 -0.000 0.000 0.214 1154 L C 1.454 178.338 176.870 0.022 0.000 1.119 1154 L CA 1.725 56.577 54.840 0.019 0.000 0.809 1154 L CB -0.891 41.172 42.059 0.008 0.000 0.933 1154 L HN -0.005 nan 8.230 nan 0.000 0.449 1155 T N -3.228 111.342 114.554 0.026 0.000 3.228 1155 T HA 0.282 4.632 4.350 -0.000 0.000 0.278 1155 T C 0.677 175.426 174.700 0.083 0.000 1.014 1155 T CA -0.356 61.754 62.100 0.016 0.000 0.904 1155 T CB -0.453 68.396 68.868 -0.031 0.000 1.110 1155 T HN 0.168 nan 8.240 nan 0.000 0.541 1156 L N 1.443 122.738 121.223 0.120 0.000 3.829 1156 L HA -0.219 4.121 4.340 -0.000 0.000 0.440 1156 L C 0.250 177.260 176.870 0.233 0.000 1.192 1156 L CA 0.708 55.658 54.840 0.183 0.000 0.848 1156 L CB -2.246 39.971 42.059 0.263 0.000 1.744 1156 L HN 0.647 nan 8.230 nan 0.000 0.920 1157 N N -0.531 118.262 118.700 0.156 0.000 2.387 1157 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 1157 N C 0.195 175.768 175.510 0.105 0.000 1.369 1157 N CA -0.493 52.657 53.050 0.167 0.000 0.867 1157 N CB 0.457 39.035 38.487 0.153 0.000 1.341 1157 N HN 0.505 nan 8.380 nan 0.000 0.495 1158 Q N 2.622 122.467 119.800 0.076 0.000 2.301 1158 Q HA 0.100 4.440 4.340 -0.000 0.000 0.262 1158 Q C -0.269 175.762 176.000 0.051 0.000 1.168 1158 Q CA 0.145 55.979 55.803 0.051 0.000 0.908 1158 Q CB 0.190 28.951 28.738 0.037 0.000 1.348 1158 Q HN 0.480 nan 8.270 nan 0.000 0.441 1159 R N 1.821 122.358 120.500 0.062 0.000 2.774 1159 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 1159 R C -1.082 175.264 176.300 0.076 0.000 1.000 1159 R CA -1.120 55.023 56.100 0.072 0.000 0.906 1159 R CB 1.399 31.765 30.300 0.109 0.000 1.227 1159 R HN 0.241 nan 8.270 nan 0.000 0.468 1160 K N 2.604 123.069 120.400 0.108 0.000 2.307 1160 K HA 0.399 4.719 4.320 -0.000 0.000 0.263 1160 K C -0.204 176.525 176.600 0.215 0.000 0.973 1160 K CA -0.668 55.694 56.287 0.125 0.000 0.846 1160 K CB 1.729 34.353 32.500 0.206 0.000 1.100 1160 K HN 0.583 nan 8.250 nan 0.000 0.438 1161 I N -0.252 120.389 120.570 0.118 0.000 2.392 1161 I HA 0.418 4.588 4.170 -0.000 0.000 0.295 1161 I C -1.199 175.019 176.117 0.168 0.000 0.985 1161 I CA -0.851 60.587 61.300 0.229 0.000 1.221 1161 I CB 0.649 38.756 38.000 0.178 0.000 1.366 1161 I HN 0.417 nan 8.210 nan 0.000 0.467 1162 Y N 4.420 124.845 120.300 0.208 0.000 2.345 1162 Y HA 0.344 4.894 4.550 -0.000 0.000 0.331 1162 Y C -0.227 175.852 175.900 0.299 0.000 0.959 1162 Y CA -0.798 57.420 58.100 0.196 0.000 1.204 1162 Y CB 1.503 40.097 38.460 0.223 0.000 1.135 1162 Y HN 0.501 nan 8.280 nan 0.000 0.477 1163 Q N 3.913 123.859 119.800 0.244 0.000 2.307 1163 Q HA 0.084 4.423 4.340 -0.000 0.000 0.261 1163 Q C -0.214 175.900 176.000 0.190 0.000 1.051 1163 Q CA 0.340 56.272 55.803 0.215 0.000 0.911 1163 Q CB 0.654 29.357 28.738 -0.059 0.000 1.227 1163 Q HN 0.907 nan 8.270 nan 0.000 0.418 1164 Y N 0.955 121.286 120.300 0.052 0.000 2.259 1164 Y HA 0.093 4.643 4.550 -0.000 0.000 0.285 1164 Y C 0.969 176.904 175.900 0.058 0.000 1.130 1164 Y CA -0.005 58.126 58.100 0.051 0.000 1.144 1164 Y CB 0.653 39.138 38.460 0.041 0.000 1.093 1164 Y HN 0.401 nan 8.280 nan 0.000 0.507 1165 I N 2.079 122.781 120.570 0.219 0.000 2.276 1165 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 1165 I C -0.481 175.710 176.117 0.123 0.000 1.109 1165 I CA 0.315 61.695 61.300 0.134 0.000 1.229 1165 I CB -0.983 37.099 38.000 0.136 0.000 1.452 1165 I HN 0.367 nan 8.210 nan 0.000 0.497 1166 H N 7.810 126.874 119.070 -0.010 0.000 3.046 1166 H HA 0.330 4.886 4.556 -0.000 0.000 0.361 1166 H C -2.485 172.810 175.328 -0.056 0.000 1.235 1166 H CA -1.393 54.656 56.048 0.003 0.000 1.146 1166 H CB 2.905 32.708 29.762 0.067 0.000 1.859 1166 H HN 0.007 nan 8.280 nan 0.000 0.548 1167 P HA -0.140 nan 4.420 nan 0.000 0.217 1167 P C 0.895 178.279 177.300 0.139 0.000 1.148 1167 P CA 1.289 64.380 63.100 -0.016 0.000 0.828 1167 P CB 0.365 31.994 31.700 -0.118 0.000 0.783 1168 N N -1.057 117.871 118.700 0.379 0.000 2.520 1168 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 1168 N C 1.502 177.025 175.510 0.022 0.000 1.068 1168 N CA 0.988 54.102 53.050 0.105 0.000 0.911 1168 N CB -0.227 38.236 38.487 -0.041 0.000 0.961 1168 N HN 0.201 nan 8.380 nan 0.000 0.446 1169 V N -1.861 118.071 119.914 0.031 0.000 3.480 1169 V HA 0.319 4.439 4.120 -0.000 0.000 0.263 1169 V C 0.217 176.289 176.094 -0.038 0.000 1.442 1169 V CA 0.386 62.674 62.300 -0.021 0.000 1.053 1169 V CB 0.021 31.818 31.823 -0.043 0.000 0.846 1169 V HN 0.336 nan 8.190 nan 0.000 0.440 1170 C N -1.006 118.253 119.300 -0.069 0.000 3.253 1170 C HA 0.633 5.093 4.460 -0.000 0.000 0.342 1170 C C -0.682 174.121 174.990 -0.312 0.000 1.306 1170 C CA -0.806 58.116 59.018 -0.160 0.000 1.207 1170 C CB 0.817 28.462 27.740 -0.159 0.000 1.479 1170 C HN 0.559 nan 8.230 nan 0.000 0.469 1171 E N 1.258 121.188 120.200 -0.449 0.000 2.283 1171 E HA 0.740 5.090 4.350 -0.000 0.000 0.267 1171 E C -0.095 175.890 176.600 -1.025 0.000 1.045 1171 E CA -0.059 55.899 56.400 -0.738 0.000 0.884 1171 E CB 1.734 30.863 29.700 -0.952 0.000 1.106 1171 E HN 1.089 nan 8.360 nan 0.000 0.408 1172 S N -0.594 114.541 115.700 -0.942 0.000 2.565 1172 S HA 0.148 4.618 4.470 -0.000 0.000 0.274 1172 S C 0.203 174.723 174.600 -0.134 0.000 1.144 1172 S CA -0.927 56.990 58.200 -0.471 0.000 0.849 1172 S CB 0.294 63.279 63.200 -0.359 0.000 1.103 1172 S HN 0.646 nan 8.310 nan 0.000 0.455 1173 C N 1.400 120.823 119.300 0.204 0.000 2.453 1173 C HA 0.015 4.475 4.460 -0.000 0.000 0.277 1173 C C 2.245 177.268 174.990 0.054 0.000 1.262 1173 C CA 1.518 60.648 59.018 0.187 0.000 1.718 1173 C CB -1.520 26.311 27.740 0.151 0.000 2.031 1173 C HN 0.997 nan 8.230 nan 0.000 0.480 1174 Q N -1.824 117.999 119.800 0.037 0.000 1.891 1174 Q HA 0.263 4.603 4.340 -0.000 0.000 0.206 1174 Q C 0.284 176.300 176.000 0.025 0.000 0.710 1174 Q CA -0.337 55.476 55.803 0.016 0.000 0.840 1174 Q CB -0.477 28.266 28.738 0.009 0.000 1.211 1174 Q HN 0.369 nan 8.270 nan 0.000 0.424 1175 L N 2.576 123.830 121.223 0.052 0.000 2.483 1175 L HA 0.176 4.516 4.340 -0.000 0.000 0.276 1175 L C -0.821 176.075 176.870 0.044 0.000 1.213 1175 L CA 1.133 56.011 54.840 0.062 0.000 0.843 1175 L CB 0.670 42.801 42.059 0.120 0.000 1.107 1175 L HN 0.155 nan 8.230 nan 0.000 0.487 1176 Q N 6.139 125.963 119.800 0.040 0.000 2.263 1176 Q HA 0.456 4.796 4.340 -0.000 0.000 0.262 1176 Q C -1.353 174.576 176.000 -0.117 0.000 0.984 1176 Q CA -0.251 55.573 55.803 0.036 0.000 0.813 1176 Q CB 2.191 31.026 28.738 0.161 0.000 1.299 1176 Q HN 0.738 nan 8.270 nan 0.000 0.428 1177 M N 0.617 120.064 119.600 -0.255 0.000 2.591 1177 M HA 0.845 5.324 4.480 -0.000 0.000 0.306 1177 M C -0.115 175.623 176.300 -0.935 0.000 1.190 1177 M CA -0.818 54.128 55.300 -0.591 0.000 0.889 1177 M CB 2.858 35.306 32.600 -0.254 0.000 1.728 1177 M HN 0.697 nan 8.290 nan 0.000 0.458 1178 G N 0.647 108.532 108.800 -1.525 0.000 2.704 1178 G HA2 0.565 4.525 3.960 -0.000 0.000 0.293 1178 G HA3 0.565 4.525 3.960 -0.000 0.000 0.293 1178 G C -2.696 171.849 174.900 -0.593 0.000 1.421 1178 G CA -0.403 44.090 45.100 -1.012 0.000 0.870 1178 G HN 0.696 nan 8.290 nan 0.000 0.492 1179 Y N 0.922 121.137 120.300 -0.142 0.000 2.331 1179 Y HA 0.631 5.180 4.550 -0.000 0.000 0.334 1179 Y C -0.464 175.431 175.900 -0.008 0.000 0.960 1179 Y CA -0.599 57.414 58.100 -0.144 0.000 1.130 1179 Y CB 2.163 40.526 38.460 -0.161 0.000 1.164 1179 Y HN 0.504 nan 8.280 nan 0.000 0.458 1180 T N 7.470 122.030 114.554 0.011 0.000 2.848 1180 T HA 0.465 4.815 4.350 -0.000 0.000 0.285 1180 T C -0.728 173.897 174.700 -0.125 0.000 0.995 1180 T CA -0.611 61.407 62.100 -0.137 0.000 0.970 1180 T CB 0.857 69.284 68.868 -0.735 0.000 0.976 1180 T HN 0.567 nan 8.240 nan 0.000 0.441 1181 I N 0.910 121.517 120.570 0.062 0.000 2.389 1181 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 1181 I C -0.667 175.441 176.117 -0.014 0.000 0.999 1181 I CA -1.185 60.129 61.300 0.024 0.000 1.129 1181 I CB 1.125 39.162 38.000 0.062 0.000 1.288 1181 I HN 0.257 nan 8.210 nan 0.000 0.444 1182 L N 5.466 126.608 121.223 -0.136 0.000 2.369 1182 L HA 0.249 4.589 4.340 -0.000 0.000 0.279 1182 L C 0.815 177.618 176.870 -0.111 0.000 1.108 1182 L CA 0.571 55.302 54.840 -0.182 0.000 0.852 1182 L CB 0.781 42.513 42.059 -0.546 0.000 1.169 1182 L HN 0.799 nan 8.230 nan 0.000 0.452 1183 E N 6.457 126.634 120.200 -0.038 0.000 2.392 1183 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 1183 E C -2.229 174.359 176.600 -0.020 0.000 1.024 1183 E CA -1.580 54.811 56.400 -0.014 0.000 0.903 1183 E CB 1.036 30.742 29.700 0.010 0.000 0.963 1183 E HN 0.278 nan 8.360 nan 0.000 0.432 1184 P HA -0.042 nan 4.420 nan 0.000 0.261 1184 P C 0.115 177.419 177.300 0.006 0.000 1.165 1184 P CA 1.483 64.582 63.100 -0.003 0.000 0.759 1184 P CB 0.274 31.977 31.700 0.004 0.000 0.772 1185 G N 1.189 109.996 108.800 0.011 0.000 2.132 1185 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.234 1185 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.234 1185 G C 0.115 175.037 174.900 0.036 0.000 0.989 1185 G CA -0.069 45.045 45.100 0.022 0.000 0.676 1185 G HN 0.605 nan 8.290 nan 0.000 0.522 1186 S N -1.317 114.400 115.700 0.029 0.000 2.588 1186 S HA 0.873 5.343 4.470 -0.000 0.000 0.275 1186 S C 0.345 174.967 174.600 0.036 0.000 1.130 1186 S CA 0.156 58.392 58.200 0.060 0.000 0.855 1186 S CB 2.150 65.383 63.200 0.054 0.000 1.116 1186 S HN 1.711 nan 8.310 nan 0.000 0.472 1187 A N 0.637 123.520 122.820 0.104 0.000 2.455 1187 A HA 0.387 4.707 4.320 -0.000 0.000 0.233 1187 A C -1.059 176.633 177.584 0.180 0.000 0.968 1187 A CA -0.467 51.643 52.037 0.121 0.000 1.189 1187 A CB -0.136 18.899 19.000 0.059 0.000 1.175 1187 A HN 0.671 nan 8.150 nan 0.000 0.451 1188 W N -0.242 121.171 121.300 0.187 0.000 2.655 1188 W HA 0.556 5.215 4.660 -0.001 0.000 0.358 1188 W C 0.458 177.110 176.519 0.221 0.000 1.100 1188 W CA -0.642 56.811 57.345 0.179 0.000 1.195 1188 W CB 1.180 30.692 29.460 0.087 0.000 1.403 1188 W HN 0.146 nan 8.180 nan 0.000 0.589 1189 N N 0.669 119.710 118.700 0.569 0.000 2.238 1189 N HA 0.122 4.862 4.740 -0.000 0.000 0.235 1189 N C -0.514 175.149 175.510 0.256 0.000 1.209 1189 N CA 0.200 53.478 53.050 0.381 0.000 0.879 1189 N CB 1.304 39.944 38.487 0.255 0.000 1.136 1189 N HN 0.321 nan 8.380 nan 0.000 0.517 1201 E N 2.322 122.476 120.200 -0.076 0.000 2.336 1201 E HA 0.972 5.322 4.350 -0.000 0.000 0.267 1201 E C -1.124 175.448 176.600 -0.048 0.000 0.906 1201 E CA -1.280 55.075 56.400 -0.074 0.000 0.781 1201 E CB 2.362 31.968 29.700 -0.156 0.000 1.261 1201 E HN 0.735 nan 8.360 nan 0.000 0.436 1202 A N 1.818 124.593 122.820 -0.075 0.000 2.375 1202 A HA 0.577 4.897 4.320 -0.000 0.000 0.295 1202 A C -1.798 175.739 177.584 -0.077 0.000 1.066 1202 A CA -0.544 51.376 52.037 -0.196 0.000 0.722 1202 A CB 0.485 19.089 19.000 -0.660 0.000 1.206 1202 A HN 0.472 nan 8.150 nan 0.000 0.435 1203 Y N 0.543 120.703 120.300 -0.233 0.000 2.420 1203 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 1203 Y C 0.168 175.915 175.900 -0.255 0.000 1.094 1203 Y CA -1.035 56.928 58.100 -0.229 0.000 1.126 1203 Y CB 2.208 40.448 38.460 -0.367 0.000 1.217 1203 Y HN 0.533 nan 8.280 nan 0.000 0.462 1204 V N 4.630 124.439 119.914 -0.175 0.000 2.524 1204 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 1204 V C -1.818 174.229 176.094 -0.078 0.000 1.035 1204 V CA -0.774 61.435 62.300 -0.152 0.000 0.867 1204 V CB 0.649 32.145 31.823 -0.546 0.000 1.004 1204 V HN 0.655 nan 8.190 nan 0.000 0.426 1205 Y N 7.622 127.994 120.300 0.121 0.000 2.361 1205 Y HA 0.796 5.346 4.550 -0.000 0.000 0.332 1205 Y C 0.134 176.140 175.900 0.176 0.000 1.101 1205 Y CA -0.308 57.842 58.100 0.084 0.000 1.137 1205 Y CB 1.642 40.066 38.460 -0.059 0.000 1.207 1205 Y HN 0.769 nan 8.280 nan 0.000 0.463 1206 F N -1.939 118.131 119.950 0.200 0.000 2.985 1206 F HA 0.538 5.064 4.527 -0.000 0.000 0.322 1206 F C -0.894 174.971 175.800 0.109 0.000 1.187 1206 F CA -1.807 56.252 58.000 0.099 0.000 0.910 1206 F CB 0.767 39.755 39.000 -0.019 0.000 1.411 1206 F HN 0.268 nan 8.300 nan 0.000 0.492 1207 D N 1.386 121.967 120.400 0.302 0.000 2.697 1207 D HA -0.136 4.503 4.640 -0.000 0.000 0.238 1207 D C -0.835 175.524 176.300 0.099 0.000 1.152 1207 D CA 1.516 55.623 54.000 0.179 0.000 0.666 1207 D CB -0.690 40.215 40.800 0.174 0.000 1.037 1207 D HN 0.791 nan 8.370 nan 0.000 0.423 1208 M N -2.199 117.466 119.600 0.109 0.000 2.501 1208 M HA 0.542 5.021 4.480 -0.000 0.000 0.293 1208 M C -0.067 176.275 176.300 0.070 0.000 1.192 1208 M CA -1.042 54.317 55.300 0.099 0.000 0.886 1208 M CB 2.381 35.054 32.600 0.121 0.000 1.710 1208 M HN -0.348 nan 8.290 nan 0.000 0.457 1209 E N 1.990 122.224 120.200 0.057 0.000 2.492 1209 E HA -0.098 4.252 4.350 -0.000 0.000 0.266 1209 E C 0.478 177.098 176.600 0.033 0.000 1.047 1209 E CA 0.462 56.886 56.400 0.040 0.000 0.968 1209 E CB 0.654 30.374 29.700 0.033 0.000 0.960 1209 E HN 0.928 nan 8.360 nan 0.000 0.452 1210 E N 1.267 121.482 120.200 0.026 0.000 2.160 1210 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 1210 E C 0.280 176.887 176.600 0.010 0.000 0.991 1210 E CA 1.256 57.668 56.400 0.019 0.000 0.810 1210 E CB 0.282 29.992 29.700 0.016 0.000 0.742 1210 E HN 0.322 nan 8.360 nan 0.000 0.466 1211 D N 0.176 120.582 120.400 0.010 0.000 2.367 1211 D HA -0.023 4.617 4.640 -0.000 0.000 0.207 1211 D C 0.456 176.757 176.300 0.001 0.000 1.034 1211 D CA 0.537 54.540 54.000 0.004 0.000 0.861 1211 D CB 0.259 41.064 40.800 0.008 0.000 0.943 1211 D HN 0.212 nan 8.370 nan 0.000 0.515 1212 T N -0.014 114.545 114.554 0.007 0.000 2.913 1212 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 1212 T C 0.334 175.013 174.700 -0.035 0.000 1.029 1212 T CA -0.719 61.384 62.100 0.005 0.000 1.104 1212 T CB 1.336 70.224 68.868 0.034 0.000 0.964 1212 T HN 0.103 nan 8.240 nan 0.000 0.532 1213 R N 1.626 122.088 120.500 -0.063 0.000 2.698 1213 R HA 0.694 5.034 4.340 -0.000 0.000 0.275 1213 R C -1.208 174.957 176.300 -0.226 0.000 1.001 1213 R CA -1.211 54.790 56.100 -0.165 0.000 0.896 1213 R CB 1.106 31.293 30.300 -0.189 0.000 1.218 1213 R HN 0.712 nan 8.270 nan 0.000 0.462 1214 I N -1.711 118.611 120.570 -0.414 0.000 2.493 1214 I HA 0.509 4.679 4.170 -0.000 0.000 0.298 1214 I C -1.115 174.721 176.117 -0.468 0.000 0.998 1214 I CA -0.909 60.090 61.300 -0.502 0.000 1.137 1214 I CB 1.096 38.480 38.000 -1.025 0.000 1.310 1214 I HN 0.487 nan 8.210 nan 0.000 0.445 1215 F N 4.886 124.567 119.950 -0.448 0.000 2.309 1215 F HA 0.314 4.840 4.527 -0.000 0.000 0.366 1215 F C 0.494 176.113 175.800 -0.301 0.000 1.104 1215 F CA -0.260 57.512 58.000 -0.379 0.000 1.179 1215 F CB -0.122 38.584 39.000 -0.489 0.000 1.437 1215 F HN 0.564 nan 8.300 nan 0.000 0.528 1216 H N 5.438 124.382 119.070 -0.210 0.000 2.944 1216 H HA 0.173 4.729 4.556 -0.000 0.000 0.278 1216 H C -0.065 175.243 175.328 -0.033 0.000 1.083 1216 H CA -0.371 55.580 56.048 -0.162 0.000 1.479 1216 H CB 0.654 30.317 29.762 -0.166 0.000 1.486 1216 H HN 0.289 nan 8.280 nan 0.000 0.493 1217 M N 6.467 125.881 119.600 -0.311 0.000 2.233 1217 M HA 0.190 4.670 4.480 -0.000 0.000 0.350 1217 M C 0.397 176.549 176.300 -0.246 0.000 1.176 1217 M CA 0.143 55.354 55.300 -0.148 0.000 1.150 1217 M CB 0.584 33.145 32.600 -0.065 0.000 1.530 1217 M HN 0.722 nan 8.290 nan 0.000 0.459 1218 M N 0.096 119.635 119.600 -0.103 0.000 2.880 1218 M HA 0.872 5.352 4.480 -0.000 0.000 0.269 1218 M C -0.285 175.971 176.300 -0.073 0.000 1.248 1218 M CA -0.274 54.951 55.300 -0.125 0.000 0.821 1218 M CB 2.197 34.703 32.600 -0.155 0.000 1.650 1218 M HN 0.838 nan 8.290 nan 0.000 0.479 1219 G N 1.152 109.910 108.800 -0.070 0.000 2.661 1219 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.685 1219 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.685 1219 G C -1.401 173.621 174.900 0.204 0.000 1.298 1219 G CA -0.472 44.724 45.100 0.159 0.000 0.855 1219 G HN 1.044 nan 8.290 nan 0.000 0.560 1220 K N 1.518 122.106 120.400 0.312 0.000 2.485 1220 K HA 0.233 4.553 4.320 -0.000 0.000 0.277 1220 K C -0.533 176.115 176.600 0.080 0.000 0.990 1220 K CA -0.561 55.846 56.287 0.200 0.000 0.994 1220 K CB 0.772 33.337 32.500 0.109 0.000 0.906 1220 K HN 0.256 nan 8.250 nan 0.000 0.488 1221 P HA -0.218 nan 4.420 nan 0.000 0.218 1221 P C -0.144 177.158 177.300 0.003 0.000 1.146 1221 P CA 1.460 64.564 63.100 0.007 0.000 0.820 1221 P CB 0.261 31.956 31.700 -0.009 0.000 0.778 1222 D N -0.237 120.166 120.400 0.005 0.000 2.333 1222 D HA 0.004 4.644 4.640 -0.000 0.000 0.208 1222 D C 0.548 176.842 176.300 -0.009 0.000 0.984 1222 D CA 0.661 54.658 54.000 -0.005 0.000 0.873 1222 D CB 0.260 41.053 40.800 -0.011 0.000 0.935 1222 D HN 0.413 nan 8.370 nan 0.000 0.521 1223 E N 1.064 121.262 120.200 -0.003 0.000 3.896 1223 E HA 0.092 4.441 4.350 -0.000 0.000 0.217 1223 E C -0.218 176.384 176.600 0.003 0.000 1.150 1223 E CA -0.197 56.194 56.400 -0.016 0.000 1.338 1223 E CB 0.838 30.515 29.700 -0.039 0.000 1.242 1223 E HN 0.028 nan 8.360 nan 0.000 0.435 1224 T N -1.058 113.501 114.554 0.009 0.000 2.918 1224 T HA 0.368 4.718 4.350 -0.000 0.000 0.302 1224 T C 0.157 174.864 174.700 0.012 0.000 1.045 1224 T CA -0.318 61.791 62.100 0.015 0.000 1.114 1224 T CB 1.708 70.589 68.868 0.023 0.000 0.965 1224 T HN 0.042 nan 8.240 nan 0.000 0.540 1225 K N 0.580 120.984 120.400 0.006 0.000 2.469 1225 K HA 0.422 4.742 4.320 -0.000 0.000 0.268 1225 K C -0.784 175.833 176.600 0.029 0.000 1.027 1225 K CA -1.124 55.149 56.287 -0.024 0.000 0.893 1225 K CB 1.961 34.432 32.500 -0.048 0.000 1.460 1225 K HN 0.989 nan 8.250 nan 0.000 0.449 1226 H N -0.581 118.512 119.070 0.038 0.000 2.946 1226 H HA 0.542 5.098 4.556 -0.000 0.000 0.365 1226 H C -1.393 173.953 175.328 0.030 0.000 1.197 1226 H CA -1.009 55.062 56.048 0.038 0.000 1.131 1226 H CB 1.406 31.224 29.762 0.092 0.000 1.849 1226 H HN 0.287 nan 8.280 nan 0.000 0.555 1227 L N 2.172 123.534 121.223 0.233 0.000 2.333 1227 L HA 0.327 4.667 4.340 -0.000 0.000 0.280 1227 L C -0.382 176.483 176.870 -0.008 0.000 1.004 1227 L CA -1.312 53.599 54.840 0.118 0.000 0.820 1227 L CB 2.248 44.367 42.059 0.100 0.000 1.247 1227 L HN 0.360 nan 8.230 nan 0.000 0.416 1228 V N 4.594 124.443 119.914 -0.108 0.000 2.408 1228 V HA 0.340 4.460 4.120 -0.000 0.000 0.267 1228 V C 0.318 176.238 176.094 -0.291 0.000 1.047 1228 V CA -0.003 62.051 62.300 -0.410 0.000 0.937 1228 V CB 0.962 32.526 31.823 -0.432 0.000 0.999 1228 V HN 0.698 nan 8.190 nan 0.000 0.472 1229 M N 3.427 122.820 119.600 -0.345 0.000 2.508 1229 M HA 0.517 4.996 4.480 -0.000 0.000 0.327 1229 M C 0.049 176.216 176.300 -0.221 0.000 1.160 1229 M CA -0.133 55.022 55.300 -0.243 0.000 0.980 1229 M CB 2.197 34.646 32.600 -0.250 0.000 1.693 1229 M HN 0.542 nan 8.290 nan 0.000 0.452 1230 S N 0.752 116.382 115.700 -0.116 0.000 2.738 1230 S HA 0.344 4.814 4.470 -0.000 0.000 0.284 1230 S C -0.400 174.192 174.600 -0.013 0.000 1.146 1230 S CA -0.876 57.283 58.200 -0.067 0.000 0.997 1230 S CB 0.851 64.034 63.200 -0.028 0.000 1.081 1230 S HN 0.726 nan 8.310 nan 0.000 0.553 1231 N N 1.051 119.767 118.700 0.027 0.000 2.454 1231 N HA 0.022 4.761 4.740 -0.000 0.000 0.254 1231 N C -0.402 175.198 175.510 0.149 0.000 1.228 1231 N CA 0.514 53.620 53.050 0.093 0.000 0.900 1231 N CB -0.155 38.385 38.487 0.089 0.000 1.089 1231 N HN 0.664 nan 8.380 nan 0.000 0.449 1232 E N -0.665 119.679 120.200 0.241 0.000 2.513 1232 E HA -0.293 4.057 4.350 -0.000 0.000 0.257 1232 E C -0.932 175.811 176.600 0.238 0.000 1.098 1232 E CA 0.535 57.133 56.400 0.331 0.000 0.752 1232 E CB -0.975 28.946 29.700 0.368 0.000 1.324 1232 E HN 0.680 nan 8.360 nan 0.000 0.403 1233 Q N -0.639 119.273 119.800 0.186 0.000 2.348 1233 Q HA 0.777 5.117 4.340 -0.000 0.000 0.271 1233 Q C -0.560 175.535 176.000 0.157 0.000 1.067 1233 Q CA -0.344 55.536 55.803 0.128 0.000 0.839 1233 Q CB 2.305 31.086 28.738 0.073 0.000 1.354 1233 Q HN 0.182 nan 8.270 nan 0.000 0.447 1234 A N 0.624 123.530 122.820 0.144 0.000 2.380 1234 A HA 0.896 5.216 4.320 -0.000 0.000 0.315 1234 A C -1.410 176.243 177.584 0.114 0.000 1.101 1234 A CA -0.504 51.627 52.037 0.156 0.000 0.771 1234 A CB 1.663 20.839 19.000 0.292 0.000 1.287 1234 A HN 0.684 nan 8.150 nan 0.000 0.436 1235 A N 1.254 124.077 122.820 0.007 0.000 2.371 1235 A HA 0.720 5.040 4.320 -0.000 0.000 0.311 1235 A C -0.706 176.865 177.584 -0.021 0.000 1.068 1235 A CA -0.426 51.576 52.037 -0.058 0.000 0.744 1235 A CB 0.591 19.330 19.000 -0.434 0.000 1.239 1235 A HN 0.718 nan 8.150 nan 0.000 0.435 1236 I N 1.734 122.376 120.570 0.120 0.000 2.342 1236 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 1236 I C 0.522 176.730 176.117 0.152 0.000 1.010 1236 I CA -0.112 61.261 61.300 0.122 0.000 1.308 1236 I CB 1.828 39.978 38.000 0.251 0.000 1.400 1236 I HN 0.534 nan 8.210 nan 0.000 0.488 1237 S N 8.666 124.389 115.700 0.038 0.000 2.667 1237 S HA 0.450 4.920 4.470 -0.000 0.000 0.304 1237 S C -2.331 172.205 174.600 -0.106 0.000 1.135 1237 S CA -1.638 56.536 58.200 -0.043 0.000 1.125 1237 S CB 0.754 63.919 63.200 -0.059 0.000 0.996 1237 S HN 0.337 nan 8.310 nan 0.000 0.474 1238 P HA 0.136 nan 4.420 nan 0.000 0.270 1238 P C 0.782 177.852 177.300 -0.383 0.000 1.223 1238 P CA -0.145 62.746 63.100 -0.348 0.000 0.785 1238 P CB 0.613 31.954 31.700 -0.597 0.000 0.923 1239 S N 1.417 117.017 115.700 -0.166 0.000 2.378 1239 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 1239 S C 1.522 176.131 174.600 0.014 0.000 1.052 1239 S CA 1.797 60.003 58.200 0.009 0.000 1.084 1239 S CB -0.987 62.284 63.200 0.118 0.000 0.950 1239 S HN 0.733 nan 8.310 nan 0.000 0.440 1240 W N 1.854 123.214 121.300 0.099 0.000 3.096 1240 W HA 0.489 5.149 4.660 -0.000 0.000 0.241 1240 W C 0.513 177.049 176.519 0.029 0.000 1.316 1240 W CA 0.002 57.378 57.345 0.053 0.000 1.520 1240 W CB -0.794 28.694 29.460 0.046 0.000 1.128 1240 W HN 0.208 nan 8.180 nan 0.000 0.707 1241 S N 0.675 116.235 115.700 -0.233 0.000 2.664 1241 S HA 0.549 5.019 4.470 -0.000 0.000 0.304 1241 S C 0.026 174.557 174.600 -0.114 0.000 1.099 1241 S CA -0.747 57.330 58.200 -0.204 0.000 1.003 1241 S CB 1.248 64.112 63.200 -0.559 0.000 1.092 1241 S HN -0.023 nan 8.310 nan 0.000 0.525 1242 I N 2.465 122.976 120.570 -0.098 0.000 2.779 1242 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 1242 I C 1.037 177.144 176.117 -0.017 0.000 1.134 1242 I CA 0.676 61.890 61.300 -0.142 0.000 1.398 1242 I CB 0.345 38.286 38.000 -0.099 0.000 1.404 1242 I HN 0.885 nan 8.210 nan 0.000 0.587 1243 H N 0.998 119.971 119.070 -0.160 0.000 2.893 1243 H HA 0.112 4.668 4.556 -0.000 0.000 0.270 1243 H C 0.787 175.883 175.328 -0.387 0.000 1.095 1243 H CA -0.313 55.588 56.048 -0.244 0.000 1.186 1243 H CB 0.713 30.486 29.762 0.019 0.000 1.562 1243 H HN 0.628 nan 8.280 nan 0.000 0.536 1244 S N 0.543 116.151 115.700 -0.153 0.000 2.645 1244 S HA 0.606 5.076 4.470 -0.000 0.000 0.266 1244 S C 0.625 175.092 174.600 -0.221 0.000 1.258 1244 S CA -0.165 57.991 58.200 -0.074 0.000 0.990 1244 S CB 2.106 65.379 63.200 0.122 0.000 0.967 1244 S HN 0.321 nan 8.310 nan 0.000 0.556 1245 G N -0.540 108.245 108.800 -0.026 0.000 2.742 1245 G HA2 0.545 4.504 3.960 -0.000 0.000 0.296 1245 G HA3 0.545 4.504 3.960 -0.000 0.000 0.296 1245 G C -1.480 173.239 174.900 -0.303 0.000 1.436 1245 G CA -0.733 44.260 45.100 -0.179 0.000 0.928 1245 G HN 1.047 nan 8.290 nan 0.000 0.520 1246 V N 0.229 119.782 119.914 -0.602 0.000 2.495 1246 V HA 0.885 5.005 4.120 -0.000 0.000 0.298 1246 V C 0.825 176.652 176.094 -0.446 0.000 1.031 1246 V CA -0.354 61.417 62.300 -0.882 0.000 0.871 1246 V CB 1.318 32.332 31.823 -1.348 0.000 0.988 1246 V HN 1.095 nan 8.190 nan 0.000 0.432 1247 G N 1.322 109.982 108.800 -0.232 0.000 2.434 1247 G HA2 0.467 4.426 3.960 -0.000 0.000 0.330 1247 G HA3 0.467 4.426 3.960 -0.000 0.000 0.330 1247 G C 0.552 175.424 174.900 -0.047 0.000 1.155 1247 G CA -0.116 44.926 45.100 -0.096 0.000 0.917 1247 G HN 0.635 nan 8.290 nan 0.000 0.493 1248 T N -0.370 114.182 114.554 -0.003 0.000 2.995 1248 T HA 0.145 4.495 4.350 -0.000 0.000 0.269 1248 T C 1.245 175.959 174.700 0.022 0.000 1.091 1248 T CA 1.558 63.661 62.100 0.005 0.000 1.128 1248 T CB -0.083 68.806 68.868 0.036 0.000 0.891 1248 T HN 0.504 nan 8.240 nan 0.000 0.492 1249 S N -1.002 114.740 115.700 0.071 0.000 3.287 1249 S HA 0.353 4.823 4.470 -0.000 0.000 0.324 1249 S C -1.413 173.271 174.600 0.139 0.000 1.205 1249 S CA -0.895 57.352 58.200 0.078 0.000 1.020 1249 S CB 0.228 63.464 63.200 0.059 0.000 1.398 1249 S HN 0.401 nan 8.310 nan 0.000 0.679 1250 N N 0.064 118.812 118.700 0.080 0.000 2.467 1250 N HA 0.549 5.289 4.740 -0.000 0.000 0.262 1250 N C -1.207 174.375 175.510 0.121 0.000 1.234 1250 N CA 0.068 53.121 53.050 0.005 0.000 0.952 1250 N CB 0.523 39.001 38.487 -0.016 0.000 1.158 1250 N HN 0.585 nan 8.380 nan 0.000 0.463 1251 Y N -3.060 117.272 120.300 0.053 0.000 2.774 1251 Y HA 0.502 5.052 4.550 -0.000 0.000 0.346 1251 Y C -1.607 174.312 175.900 0.033 0.000 1.222 1251 Y CA -1.206 56.917 58.100 0.039 0.000 1.088 1251 Y CB 0.527 39.038 38.460 0.085 0.000 1.354 1251 Y HN 0.337 nan 8.280 nan 0.000 0.455 1252 S N 1.187 116.905 115.700 0.030 0.000 2.677 1252 S HA 0.908 5.378 4.470 -0.000 0.000 0.304 1252 S C -1.514 172.874 174.600 -0.353 0.000 1.108 1252 S CA -0.577 57.458 58.200 -0.275 0.000 0.944 1252 S CB 1.999 64.825 63.200 -0.622 0.000 1.127 1252 S HN 1.087 nan 8.310 nan 0.000 0.511 1253 F N -0.864 118.767 119.950 -0.532 0.000 2.708 1253 F HA 0.631 5.158 4.527 -0.000 0.000 0.309 1253 F C -2.095 173.567 175.800 -0.229 0.000 1.120 1253 F CA -1.190 56.550 58.000 -0.433 0.000 0.978 1253 F CB 0.654 39.422 39.000 -0.386 0.000 1.283 1253 F HN 0.279 nan 8.300 nan 0.000 0.439 1254 I N 3.969 124.495 120.570 -0.072 0.000 2.339 1254 I HA 0.254 4.423 4.170 -0.000 0.000 0.290 1254 I C -0.909 175.101 176.117 -0.177 0.000 0.994 1254 I CA -0.778 60.366 61.300 -0.260 0.000 1.191 1254 I CB 1.190 38.978 38.000 -0.352 0.000 1.343 1254 I HN 0.856 nan 8.210 nan 0.000 0.458 1255 W N 5.339 126.523 121.300 -0.193 0.000 2.529 1255 W HA 0.858 5.518 4.660 -0.000 0.000 0.321 1255 W C -1.110 175.301 176.519 -0.181 0.000 1.047 1255 W CA -1.442 55.680 57.345 -0.373 0.000 1.216 1255 W CB 1.313 30.469 29.460 -0.507 0.000 1.357 1255 W HN 0.535 nan 8.180 nan 0.000 0.489 1256 A N 6.811 129.572 122.820 -0.098 0.000 2.371 1256 A HA 0.911 5.231 4.320 -0.000 0.000 0.311 1256 A C -0.630 176.973 177.584 0.030 0.000 1.068 1256 A CA -0.985 51.002 52.037 -0.082 0.000 0.744 1256 A CB 1.635 20.593 19.000 -0.069 0.000 1.239 1256 A HN 0.803 nan 8.150 nan 0.000 0.435 1257 M N 0.744 120.400 119.600 0.093 0.000 2.683 1257 M HA 0.854 5.334 4.480 -0.000 0.000 0.274 1257 M C -0.679 175.668 176.300 0.078 0.000 1.272 1257 M CA -0.752 54.609 55.300 0.103 0.000 0.833 1257 M CB 1.914 34.627 32.600 0.189 0.000 1.708 1257 M HN 1.314 nan 8.290 nan 0.000 0.463 1258 C N -1.278 118.061 119.300 0.063 0.000 3.253 1258 C HA 0.995 5.454 4.460 -0.000 0.000 0.342 1258 C C 0.179 175.200 174.990 0.052 0.000 1.306 1258 C CA 0.451 59.498 59.018 0.050 0.000 1.207 1258 C CB 0.983 28.738 27.740 0.026 0.000 1.479 1258 C HN 1.551 nan 8.230 nan 0.000 0.469 1259 G N 0.653 109.482 108.800 0.048 0.000 3.358 1259 G HA2 0.376 4.336 3.960 -0.000 0.000 0.106 1259 G HA3 0.376 4.336 3.960 -0.000 0.000 0.106 1259 G C -0.685 174.248 174.900 0.055 0.000 1.614 1259 G CA 0.483 45.617 45.100 0.056 0.000 1.046 1259 G HN 0.977 nan 8.290 nan 0.000 0.320 1260 E N 0.000 120.232 120.200 0.054 0.000 2.725 1260 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1260 E CA 0.000 56.430 56.400 0.049 0.000 0.976 1260 E CB 0.000 29.732 29.700 0.053 0.000 0.812 1260 E HN 0.000 nan 8.360 nan 0.000 0.440