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 2fun_1_C DATA FIRST_RESID 1002 DATA SEQUENCE CVIFPVEIDV SQTIIRDCQV DKQTRELVYI NKIMNTQLTK PVLMMFNISG DATA SEQUENCE PIRSVTRKNN NLRDRIKSKV DEQFDQLERD YSDQMDXXXX XIKYFKDEHY DATA SEQUENCE SVSCQNGSVL KSKFAKILKS HDYTDKKSIE AYEKYCLPKL VDERNDYYVA DATA SEQUENCE VCVLKPGFEN GSNQVLSFEY NPIGNKVIVP FAHEINDTGL YEYDVVAYVD DATA SEQUENCE SVQFDGEQFE EFVQSLILPS SFKNSEKVLY YNEASKNKSM IYKALEFTTE DATA SEQUENCE SSWGKSEKYN WKIFCNGFIY DKKSKVLYVK LHNVTSALNK NVILNTIK 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 1002 C HA 0.000 nan 4.460 nan 0.000 0.325 1002 C C 0.000 175.001 174.990 0.018 0.000 1.270 1002 C CA 0.000 59.023 59.018 0.008 0.000 1.963 1002 C CB 0.000 27.746 27.740 0.009 0.000 2.134 1003 V N 3.669 123.593 119.914 0.017 0.000 2.371 1003 V HA 0.239 4.359 4.120 0.000 0.000 0.300 1003 V C -1.060 175.044 176.094 0.016 0.000 1.763 1003 V CA 0.169 62.491 62.300 0.036 0.000 0.786 1003 V CB 0.751 32.606 31.823 0.053 0.000 1.276 1003 V HN 0.478 nan 8.190 nan 0.000 0.320 1004 I N 4.467 125.043 120.570 0.009 0.000 4.276 1004 I HA 0.264 4.434 4.170 0.000 0.000 0.343 1004 I C 0.342 176.403 176.117 -0.093 0.000 1.345 1004 I CA 0.225 61.487 61.300 -0.062 0.000 1.156 1004 I CB 0.827 38.742 38.000 -0.141 0.000 1.682 1004 I HN 0.513 nan 8.210 nan 0.000 0.615 1005 F N 3.649 123.604 119.950 0.008 0.000 2.660 1005 F HA 0.295 4.822 4.527 0.000 0.000 0.297 1005 F C -0.258 175.548 175.800 0.011 0.000 1.132 1005 F CA -1.703 56.303 58.000 0.010 0.000 1.372 1005 F CB -0.636 38.371 39.000 0.011 0.000 1.003 1005 F HN 0.139 nan 8.300 nan 0.000 0.524 1006 P HA 0.119 nan 4.420 nan 0.000 0.330 1006 P C 0.050 177.415 177.300 0.109 0.000 1.414 1006 P CA 0.013 63.190 63.100 0.128 0.000 0.878 1006 P CB -0.258 31.488 31.700 0.077 0.000 2.176 1007 V N -0.696 119.258 119.914 0.067 0.000 3.141 1007 V HA -0.116 4.004 4.120 0.000 0.000 0.280 1007 V C 0.174 176.305 176.094 0.062 0.000 1.388 1007 V CA 1.081 63.412 62.300 0.051 0.000 1.417 1007 V CB -1.996 29.844 31.823 0.028 0.000 0.805 1007 V HN 0.919 nan 8.190 nan 0.000 0.434 1008 E N 4.483 124.719 120.200 0.060 0.000 1.740 1008 E HA 0.483 4.833 4.350 0.000 0.000 0.141 1008 E C -0.393 176.238 176.600 0.052 0.000 1.657 1008 E CA -0.902 55.536 56.400 0.064 0.000 1.018 1008 E CB 0.427 30.180 29.700 0.090 0.000 1.903 1008 E HN 0.328 nan 8.360 nan 0.000 0.626 1009 I N 1.892 122.494 120.570 0.053 0.000 2.566 1009 I HA 0.152 4.322 4.170 0.000 0.000 0.286 1009 I C -0.068 176.074 176.117 0.041 0.000 1.060 1009 I CA 1.240 62.568 61.300 0.045 0.000 2.222 1009 I CB -1.551 36.476 38.000 0.044 0.000 1.534 1009 I HN 0.621 nan 8.210 nan 0.000 0.987 1010 D N 1.454 121.879 120.400 0.041 0.000 1.756 1010 D HA -0.071 4.570 4.640 0.000 0.000 0.648 1010 D C 0.089 176.414 176.300 0.041 0.000 0.769 1010 D CA 0.288 54.312 54.000 0.040 0.000 1.133 1010 D CB 0.822 41.647 40.800 0.042 0.000 1.444 1010 D HN 0.051 nan 8.370 nan 0.000 0.482 1011 V N 2.173 122.109 119.914 0.037 0.000 2.352 1011 V HA 0.485 4.605 4.120 0.000 0.000 0.253 1011 V C -0.017 176.088 176.094 0.018 0.000 1.083 1011 V CA 0.295 62.612 62.300 0.027 0.000 0.993 1011 V CB 0.585 32.420 31.823 0.019 0.000 1.111 1011 V HN 0.177 nan 8.190 nan 0.000 0.490 1012 S N 3.633 119.343 115.700 0.018 0.000 2.769 1012 S HA 0.165 4.635 4.470 0.000 0.000 0.150 1012 S C 0.380 174.982 174.600 0.004 0.000 1.034 1012 S CA -0.788 57.415 58.200 0.005 0.000 1.096 1012 S CB 0.703 63.912 63.200 0.015 0.000 1.567 1012 S HN 0.898 nan 8.310 nan 0.000 0.435 1013 Q N 0.994 120.786 119.800 -0.014 0.000 2.349 1013 Q HA 0.522 4.862 4.340 0.000 0.000 0.455 1013 Q C -0.443 175.513 176.000 -0.073 0.000 1.031 1013 Q CA 0.108 55.904 55.803 -0.012 0.000 0.693 1013 Q CB 0.103 28.837 28.738 -0.007 0.000 3.634 1013 Q HN 0.306 nan 8.270 nan 0.000 0.358 1014 T N 0.853 115.328 114.554 -0.131 0.000 3.159 1014 T HA 0.470 4.820 4.350 0.000 0.000 0.343 1014 T C -1.416 173.139 174.700 -0.242 0.000 1.364 1014 T CA -0.681 61.282 62.100 -0.228 0.000 1.102 1014 T CB 1.450 70.152 68.868 -0.277 0.000 1.263 1014 T HN 0.342 nan 8.240 nan 0.000 0.477 1015 I N 3.780 124.188 120.570 -0.270 0.000 2.447 1015 I HA 0.563 4.733 4.170 0.000 0.000 0.287 1015 I C -0.549 175.435 176.117 -0.221 0.000 1.023 1015 I CA -0.786 60.393 61.300 -0.201 0.000 1.083 1015 I CB 1.498 39.416 38.000 -0.138 0.000 1.245 1015 I HN 0.634 nan 8.210 nan 0.000 0.434 1016 I N 5.732 126.220 120.570 -0.138 0.000 2.466 1016 I HA 0.469 4.639 4.170 0.000 0.000 0.289 1016 I C -0.186 175.949 176.117 0.031 0.000 1.026 1016 I CA -0.619 60.642 61.300 -0.065 0.000 1.078 1016 I CB 2.595 40.584 38.000 -0.019 0.000 1.249 1016 I HN 0.516 nan 8.210 nan 0.000 0.429 1017 R N 3.936 124.471 120.500 0.057 0.000 2.513 1017 R HA 0.430 4.770 4.340 0.000 0.000 0.301 1017 R C -1.717 174.656 176.300 0.123 0.000 0.968 1017 R CA -0.565 55.603 56.100 0.112 0.000 0.872 1017 R CB 1.829 32.173 30.300 0.073 0.000 1.177 1017 R HN 0.622 nan 8.270 nan 0.000 0.444 1018 D N 3.759 124.240 120.400 0.135 0.000 2.469 1018 D HA 0.311 4.951 4.640 0.000 0.000 0.251 1018 D C -1.269 175.096 176.300 0.107 0.000 1.173 1018 D CA -0.212 53.869 54.000 0.134 0.000 0.882 1018 D CB 0.886 41.765 40.800 0.133 0.000 1.129 1018 D HN 0.419 nan 8.370 nan 0.000 0.549 1019 C N 2.524 121.878 119.300 0.091 0.000 2.562 1019 C HA 0.576 5.036 4.460 0.000 0.000 0.332 1019 C C -0.240 174.751 174.990 0.001 0.000 1.201 1019 C CA -0.718 58.334 59.018 0.056 0.000 1.803 1019 C CB 1.619 29.403 27.740 0.073 0.000 2.328 1019 C HN 0.613 nan 8.230 nan 0.000 0.500 1020 Q N 0.790 120.583 119.800 -0.013 0.000 2.256 1020 Q HA 0.423 4.763 4.340 0.000 0.000 0.254 1020 Q C 0.055 176.032 176.000 -0.037 0.000 0.916 1020 Q CA -0.170 55.604 55.803 -0.049 0.000 0.932 1020 Q CB 1.178 29.895 28.738 -0.035 0.000 1.207 1020 Q HN 0.644 nan 8.270 nan 0.000 0.426 1021 V N 2.905 122.785 119.914 -0.056 0.000 3.307 1021 V HA 0.097 4.217 4.120 0.000 0.000 0.253 1021 V C 0.105 176.180 176.094 -0.032 0.000 1.149 1021 V CA 1.224 63.502 62.300 -0.037 0.000 1.112 1021 V CB -0.319 31.480 31.823 -0.041 0.000 0.777 1021 V HN 0.962 nan 8.190 nan 0.000 0.464 1022 D N -3.019 117.358 120.400 -0.040 0.000 3.182 1022 D HA 0.090 4.730 4.640 0.000 0.000 0.352 1022 D C 0.689 176.972 176.300 -0.029 0.000 1.421 1022 D CA -0.631 53.352 54.000 -0.028 0.000 0.912 1022 D CB 0.390 41.176 40.800 -0.024 0.000 1.461 1022 D HN -0.282 nan 8.370 nan 0.000 0.548 1023 K N -0.214 120.174 120.400 -0.020 0.000 1.986 1023 K HA -0.241 4.079 4.320 0.000 0.000 0.230 1023 K C 1.069 177.656 176.600 -0.022 0.000 1.048 1023 K CA 1.762 58.041 56.287 -0.015 0.000 1.008 1023 K CB -0.610 31.885 32.500 -0.008 0.000 0.737 1023 K HN 0.594 nan 8.250 nan 0.000 0.447 1024 Q N 0.821 120.605 119.800 -0.027 0.000 2.302 1024 Q HA 0.123 4.463 4.340 0.000 0.000 0.332 1024 Q C -1.162 174.797 176.000 -0.069 0.000 0.913 1024 Q CA -0.045 55.736 55.803 -0.036 0.000 1.098 1024 Q CB 0.657 29.386 28.738 -0.016 0.000 1.236 1024 Q HN 0.125 nan 8.270 nan 0.000 0.436 1025 T N 0.302 114.795 114.554 -0.101 0.000 2.993 1025 T HA 0.511 4.861 4.350 0.000 0.000 0.312 1025 T C -1.064 173.496 174.700 -0.233 0.000 1.115 1025 T CA -0.556 61.444 62.100 -0.167 0.000 1.027 1025 T CB 1.401 70.205 68.868 -0.105 0.000 1.116 1025 T HN 0.230 nan 8.240 nan 0.000 0.464 1026 R N 1.281 121.507 120.500 -0.457 0.000 2.854 1026 R HA 0.691 5.031 4.340 0.000 0.000 0.271 1026 R C -0.801 175.241 176.300 -0.430 0.000 0.996 1026 R CA -1.037 54.787 56.100 -0.460 0.000 0.961 1026 R CB 2.249 32.182 30.300 -0.611 0.000 1.182 1026 R HN 0.531 nan 8.270 nan 0.000 0.479 1027 E N 1.918 122.043 120.200 -0.125 0.000 2.248 1027 E HA 0.309 4.659 4.350 0.000 0.000 0.267 1027 E C -1.712 175.005 176.600 0.195 0.000 0.877 1027 E CA -0.872 55.564 56.400 0.059 0.000 0.759 1027 E CB 1.908 31.631 29.700 0.038 0.000 1.182 1027 E HN 0.289 nan 8.360 nan 0.000 0.418 1028 L N 4.985 126.403 121.223 0.325 0.000 2.325 1028 L HA 0.436 4.776 4.340 0.000 0.000 0.281 1028 L C -1.596 175.419 176.870 0.241 0.000 1.004 1028 L CA -0.591 54.414 54.840 0.274 0.000 0.823 1028 L CB 1.572 43.774 42.059 0.238 0.000 1.236 1028 L HN 0.296 nan 8.230 nan 0.000 0.415 1029 V N 5.516 125.529 119.914 0.164 0.000 2.427 1029 V HA 0.388 4.508 4.120 0.000 0.000 0.286 1029 V C -1.056 175.128 176.094 0.151 0.000 1.034 1029 V CA -0.478 61.911 62.300 0.148 0.000 0.893 1029 V CB 1.159 33.026 31.823 0.074 0.000 0.982 1029 V HN 0.713 nan 8.190 nan 0.000 0.452 1030 Y N 5.623 125.939 120.300 0.026 0.000 2.315 1030 Y HA 0.678 5.228 4.550 0.000 0.000 0.324 1030 Y C -0.771 175.127 175.900 -0.003 0.000 1.062 1030 Y CA -0.749 57.317 58.100 -0.056 0.000 1.159 1030 Y CB 1.428 39.766 38.460 -0.204 0.000 1.145 1030 Y HN 0.569 nan 8.280 nan 0.000 0.442 1031 I N 7.437 127.836 120.570 -0.286 0.000 2.418 1031 I HA 0.406 4.576 4.170 0.000 0.000 0.287 1031 I C -0.889 175.044 176.117 -0.306 0.000 1.008 1031 I CA -0.675 60.527 61.300 -0.164 0.000 1.104 1031 I CB 1.645 39.593 38.000 -0.087 0.000 1.264 1031 I HN 0.685 nan 8.210 nan 0.000 0.438 1032 N N 5.241 123.838 118.700 -0.172 0.000 2.577 1032 N HA 0.403 5.143 4.740 0.000 0.000 0.285 1032 N C 0.484 175.969 175.510 -0.042 0.000 1.309 1032 N CA -1.011 51.954 53.050 -0.141 0.000 0.798 1032 N CB 1.980 40.435 38.487 -0.053 0.000 1.463 1032 N HN 0.553 nan 8.380 nan 0.000 0.518 1033 K N 0.131 120.519 120.400 -0.020 0.000 2.020 1033 K HA -0.171 4.149 4.320 0.000 0.000 0.212 1033 K C 1.660 178.270 176.600 0.017 0.000 1.050 1033 K CA 1.365 57.656 56.287 0.007 0.000 0.929 1033 K CB -0.489 32.024 32.500 0.022 0.000 0.714 1033 K HN 0.423 nan 8.250 nan 0.000 0.443 1034 I N 1.808 122.393 120.570 0.024 0.000 2.194 1034 I HA -0.240 3.930 4.170 0.000 0.000 0.246 1034 I C 2.545 178.646 176.117 -0.028 0.000 1.093 1034 I CA 1.663 62.973 61.300 0.017 0.000 1.355 1034 I CB -1.103 36.917 38.000 0.034 0.000 1.046 1034 I HN 0.295 nan 8.210 nan 0.000 0.413 1035 M N 0.186 119.749 119.600 -0.061 0.000 2.549 1035 M HA -0.108 4.372 4.480 0.000 0.000 0.260 1035 M C 0.600 176.896 176.300 -0.005 0.000 1.076 1035 M CA 0.954 56.157 55.300 -0.160 0.000 1.090 1035 M CB -0.395 32.119 32.600 -0.144 0.000 1.418 1035 M HN 0.183 nan 8.290 nan 0.000 0.486 1036 N N 1.181 119.899 118.700 0.030 0.000 2.380 1036 N HA 0.127 4.867 4.740 0.000 0.000 0.255 1036 N C -0.478 175.070 175.510 0.063 0.000 1.158 1036 N CA 0.243 53.333 53.050 0.067 0.000 0.878 1036 N CB 0.581 39.099 38.487 0.050 0.000 1.138 1036 N HN 0.282 nan 8.380 nan 0.000 0.509 1037 T N -2.261 112.329 114.554 0.061 0.000 2.933 1037 T HA 0.252 4.602 4.350 0.000 0.000 0.305 1037 T C -0.467 174.274 174.700 0.069 0.000 1.092 1037 T CA -0.997 61.139 62.100 0.059 0.000 1.008 1037 T CB 1.524 70.420 68.868 0.047 0.000 1.102 1037 T HN -0.096 nan 8.240 nan 0.000 0.469 1038 Q N 3.853 123.692 119.800 0.066 0.000 2.546 1038 Q HA 0.267 4.607 4.340 0.000 0.000 0.237 1038 Q C 0.204 176.242 176.000 0.064 0.000 1.333 1038 Q CA -0.360 55.483 55.803 0.066 0.000 0.877 1038 Q CB -0.967 27.802 28.738 0.053 0.000 1.629 1038 Q HN 0.488 nan 8.270 nan 0.000 0.549 1039 L N 1.995 123.262 121.223 0.072 0.000 2.514 1039 L HA 0.024 4.364 4.340 0.000 0.000 0.280 1039 L C 1.324 178.237 176.870 0.073 0.000 1.223 1039 L CA 1.029 55.914 54.840 0.075 0.000 0.864 1039 L CB -0.271 41.837 42.059 0.082 0.000 1.118 1039 L HN 0.852 nan 8.230 nan 0.000 0.494 1040 T N -1.497 113.105 114.554 0.080 0.000 3.003 1040 T HA 0.268 4.618 4.350 0.000 0.000 0.261 1040 T C 0.585 175.342 174.700 0.095 0.000 1.003 1040 T CA -0.166 61.979 62.100 0.074 0.000 0.917 1040 T CB 0.617 69.526 68.868 0.069 0.000 1.084 1040 T HN 0.535 nan 8.240 nan 0.000 0.522 1041 K N 1.022 121.497 120.400 0.126 0.000 2.509 1041 K HA 0.549 4.869 4.320 0.000 0.000 0.266 1041 K C -3.295 173.418 176.600 0.188 0.000 0.987 1041 K CA -2.492 53.901 56.287 0.178 0.000 0.868 1041 K CB 1.839 34.482 32.500 0.238 0.000 1.421 1041 K HN -0.185 nan 8.250 nan 0.000 0.444 1042 P HA 0.035 nan 4.420 nan 0.000 0.266 1042 P C -1.049 176.430 177.300 0.298 0.000 1.215 1042 P CA -0.175 63.080 63.100 0.257 0.000 0.763 1042 P CB 0.422 32.312 31.700 0.317 0.000 0.806 1043 V N 5.746 125.766 119.914 0.178 0.000 2.394 1043 V HA 0.317 4.437 4.120 0.000 0.000 0.282 1043 V C 0.355 176.425 176.094 -0.040 0.000 1.031 1043 V CA -0.601 61.772 62.300 0.122 0.000 0.881 1043 V CB 1.345 33.215 31.823 0.078 0.000 0.982 1043 V HN 0.439 nan 8.190 nan 0.000 0.451 1044 L N 6.968 128.087 121.223 -0.173 0.000 2.334 1044 L HA 0.849 5.189 4.340 0.000 0.000 0.275 1044 L C -0.382 176.398 176.870 -0.151 0.000 1.036 1044 L CA -0.441 54.151 54.840 -0.413 0.000 0.807 1044 L CB 1.425 42.853 42.059 -1.051 0.000 1.231 1044 L HN 0.876 nan 8.230 nan 0.000 0.438 1045 M N 4.170 123.681 119.600 -0.148 0.000 2.414 1045 M HA 0.573 5.053 4.480 0.000 0.000 0.287 1045 M C -2.028 174.213 176.300 -0.098 0.000 1.181 1045 M CA -0.687 54.606 55.300 -0.011 0.000 0.933 1045 M CB 2.420 35.056 32.600 0.060 0.000 1.732 1045 M HN 0.519 nan 8.290 nan 0.000 0.486 1046 M N 3.037 122.612 119.600 -0.042 0.000 2.593 1046 M HA 0.924 5.404 4.480 0.000 0.000 0.290 1046 M C -1.450 174.795 176.300 -0.091 0.000 1.244 1046 M CA -0.581 54.606 55.300 -0.189 0.000 0.857 1046 M CB 2.668 35.202 32.600 -0.110 0.000 1.738 1046 M HN 0.866 nan 8.290 nan 0.000 0.461 1047 F N -1.485 118.344 119.950 -0.201 0.000 2.807 1047 F HA 0.590 5.117 4.527 0.000 0.000 0.316 1047 F C -1.845 173.827 175.800 -0.212 0.000 1.162 1047 F CA -1.184 56.686 58.000 -0.217 0.000 0.910 1047 F CB 0.940 39.726 39.000 -0.358 0.000 1.314 1047 F HN 0.486 nan 8.300 nan 0.000 0.454 1048 N N 1.518 120.297 118.700 0.132 0.000 2.473 1048 N HA 0.701 5.441 4.740 0.000 0.000 0.291 1048 N C -1.071 174.429 175.510 -0.017 0.000 1.083 1048 N CA -0.256 52.796 53.050 0.005 0.000 0.951 1048 N CB 2.188 40.635 38.487 -0.066 0.000 1.164 1048 N HN 0.614 nan 8.380 nan 0.000 0.480 1049 I N -0.070 120.442 120.570 -0.096 0.000 2.730 1049 I HA 0.204 4.374 4.170 0.000 0.000 0.298 1049 I C 1.120 177.155 176.117 -0.136 0.000 1.089 1049 I CA -0.694 60.455 61.300 -0.252 0.000 1.041 1049 I CB 2.019 39.779 38.000 -0.399 0.000 1.235 1049 I HN 0.337 nan 8.210 nan 0.000 0.423 1050 S N 2.201 117.818 115.700 -0.139 0.000 2.399 1050 S HA 0.052 4.522 4.470 0.000 0.000 0.231 1050 S C 0.709 175.400 174.600 0.153 0.000 1.022 1050 S CA 1.038 59.284 58.200 0.077 0.000 0.983 1050 S CB -0.071 63.239 63.200 0.182 0.000 0.803 1050 S HN 0.915 nan 8.310 nan 0.000 0.480 1051 G N 0.981 109.821 108.800 0.068 0.000 2.788 1051 G HA2 0.555 4.515 3.960 0.000 0.000 0.293 1051 G HA3 0.555 4.515 3.960 0.000 0.000 0.293 1051 G C -3.393 171.262 174.900 -0.409 0.000 1.392 1051 G CA -1.378 43.644 45.100 -0.130 0.000 0.810 1051 G HN -0.074 nan 8.290 nan 0.000 0.508 1052 P HA 0.358 nan 4.420 nan 0.000 0.278 1052 P C -0.321 176.974 177.300 -0.008 0.000 1.238 1052 P CA -0.166 62.697 63.100 -0.395 0.000 0.794 1052 P CB 1.519 33.011 31.700 -0.347 0.000 0.955 1053 I N 3.769 124.391 120.570 0.086 0.000 2.441 1053 I HA 0.175 4.345 4.170 0.000 0.000 0.287 1053 I C 2.023 178.295 176.117 0.257 0.000 1.049 1053 I CA -0.294 61.096 61.300 0.149 0.000 1.381 1053 I CB 0.871 38.888 38.000 0.028 0.000 1.409 1053 I HN 0.412 nan 8.210 nan 0.000 0.523 1054 R N 3.309 123.926 120.500 0.196 0.000 2.307 1054 R HA 0.219 4.559 4.340 0.000 0.000 0.200 1054 R C 0.263 176.735 176.300 0.286 0.000 0.893 1054 R CA 0.052 56.325 56.100 0.288 0.000 1.042 1054 R CB 0.634 31.027 30.300 0.155 0.000 1.059 1054 R HN 0.555 nan 8.270 nan 0.000 0.530 1055 S N 0.691 116.382 115.700 -0.015 0.000 2.584 1055 S HA 0.374 4.844 4.470 0.000 0.000 0.280 1055 S C -0.950 173.436 174.600 -0.357 0.000 1.162 1055 S CA -0.637 57.496 58.200 -0.112 0.000 0.951 1055 S CB 1.864 65.076 63.200 0.020 0.000 1.108 1055 S HN 0.211 nan 8.310 nan 0.000 0.464 1056 V N 2.071 121.684 119.914 -0.502 0.000 2.459 1056 V HA 0.979 5.100 4.120 0.000 0.000 0.295 1056 V C 0.108 176.021 176.094 -0.302 0.000 1.029 1056 V CA 0.012 61.945 62.300 -0.612 0.000 0.874 1056 V CB 0.697 31.995 31.823 -0.874 0.000 0.985 1056 V HN 1.102 nan 8.190 nan 0.000 0.438 1057 T N 3.302 117.679 114.554 -0.295 0.000 2.812 1057 T HA 0.661 5.011 4.350 0.000 0.000 0.294 1057 T C -0.728 173.939 174.700 -0.056 0.000 1.159 1057 T CA -0.966 61.083 62.100 -0.085 0.000 1.008 1057 T CB 2.401 71.244 68.868 -0.042 0.000 1.289 1057 T HN 0.858 nan 8.240 nan 0.000 0.514 1058 R N 1.502 122.031 120.500 0.047 0.000 2.514 1058 R HA 0.681 5.021 4.340 0.000 0.000 0.301 1058 R C -0.511 175.811 176.300 0.036 0.000 0.962 1058 R CA -1.125 55.015 56.100 0.066 0.000 0.882 1058 R CB 1.490 31.845 30.300 0.090 0.000 1.143 1058 R HN 0.473 nan 8.270 nan 0.000 0.452 1059 K N 1.395 121.823 120.400 0.047 0.000 2.400 1059 K HA 0.236 4.556 4.320 0.000 0.000 0.246 1059 K C -0.500 176.122 176.600 0.036 0.000 0.995 1059 K CA -0.952 55.354 56.287 0.031 0.000 0.840 1059 K CB 1.410 33.927 32.500 0.028 0.000 1.293 1059 K HN 0.545 nan 8.250 nan 0.000 0.445 1060 N N 0.948 119.661 118.700 0.020 0.000 2.492 1060 N HA -0.015 4.725 4.740 0.000 0.000 0.260 1060 N C 0.021 175.545 175.510 0.024 0.000 1.215 1060 N CA 0.049 53.111 53.050 0.019 0.000 0.923 1060 N CB 0.549 39.040 38.487 0.006 0.000 1.092 1060 N HN 0.358 nan 8.380 nan 0.000 0.448 1061 N N 1.605 120.324 118.700 0.030 0.000 2.520 1061 N HA -0.149 4.591 4.740 0.000 0.000 0.185 1061 N C 1.277 176.792 175.510 0.009 0.000 1.068 1061 N CA 0.295 53.363 53.050 0.029 0.000 0.911 1061 N CB -0.165 38.347 38.487 0.042 0.000 0.961 1061 N HN 0.630 nan 8.380 nan 0.000 0.446 1062 N N 0.906 119.607 118.700 0.001 0.000 2.519 1062 N HA -0.152 4.588 4.740 0.000 0.000 0.186 1062 N C 1.403 176.901 175.510 -0.020 0.000 1.062 1062 N CA 0.570 53.614 53.050 -0.010 0.000 0.910 1062 N CB -0.167 38.312 38.487 -0.013 0.000 0.958 1062 N HN 0.198 nan 8.380 nan 0.000 0.445 1063 L N 1.682 122.895 121.223 -0.016 0.000 2.156 1063 L HA 0.034 4.374 4.340 0.000 0.000 0.208 1063 L C 2.707 179.554 176.870 -0.038 0.000 1.095 1063 L CA 1.159 55.981 54.840 -0.029 0.000 0.770 1063 L CB -1.009 41.040 42.059 -0.016 0.000 0.914 1063 L HN 0.141 nan 8.230 nan 0.000 0.439 1064 R N -0.545 119.940 120.500 -0.026 0.000 2.083 1064 R HA -0.188 4.152 4.340 0.000 0.000 0.237 1064 R C 1.550 177.821 176.300 -0.049 0.000 1.137 1064 R CA 2.107 58.186 56.100 -0.036 0.000 0.951 1064 R CB -0.150 30.137 30.300 -0.022 0.000 0.851 1064 R HN 0.353 nan 8.270 nan 0.000 0.434 1065 D N -0.761 119.614 120.400 -0.042 0.000 2.289 1065 D HA -0.067 4.573 4.640 0.000 0.000 0.207 1065 D C 1.776 178.042 176.300 -0.055 0.000 0.966 1065 D CA 0.574 54.546 54.000 -0.046 0.000 0.868 1065 D CB -0.095 40.684 40.800 -0.035 0.000 0.943 1065 D HN 0.254 nan 8.370 nan 0.000 0.514 1066 R N 0.481 120.944 120.500 -0.062 0.000 2.075 1066 R HA -0.033 4.307 4.340 0.000 0.000 0.232 1066 R C 2.001 178.233 176.300 -0.113 0.000 1.126 1066 R CA 0.925 56.978 56.100 -0.079 0.000 0.963 1066 R CB -0.130 30.122 30.300 -0.080 0.000 0.858 1066 R HN 0.131 nan 8.270 nan 0.000 0.435 1067 I N 0.637 121.135 120.570 -0.120 0.000 2.235 1067 I HA -0.207 3.963 4.170 0.000 0.000 0.241 1067 I C 2.535 178.599 176.117 -0.089 0.000 1.085 1067 I CA 1.166 62.374 61.300 -0.153 0.000 1.378 1067 I CB -0.336 37.590 38.000 -0.122 0.000 1.076 1067 I HN 0.172 nan 8.210 nan 0.000 0.415 1068 K N 0.936 121.292 120.400 -0.073 0.000 2.160 1068 K HA -0.193 4.127 4.320 0.000 0.000 0.206 1068 K C 2.115 178.690 176.600 -0.043 0.000 1.047 1068 K CA 1.844 58.091 56.287 -0.066 0.000 0.930 1068 K CB 0.038 32.488 32.500 -0.083 0.000 0.720 1068 K HN 0.211 nan 8.250 nan 0.000 0.450 1069 S N 0.762 116.437 115.700 -0.041 0.000 2.329 1069 S HA -0.069 4.401 4.470 0.000 0.000 0.215 1069 S C 1.615 176.223 174.600 0.014 0.000 1.031 1069 S CA 1.116 59.302 58.200 -0.024 0.000 0.985 1069 S CB -0.210 62.970 63.200 -0.034 0.000 0.917 1069 S HN 0.318 nan 8.310 nan 0.000 0.441 1070 K N 0.596 121.000 120.400 0.006 0.000 2.144 1070 K HA -0.161 4.159 4.320 0.000 0.000 0.209 1070 K C 1.946 178.692 176.600 0.244 0.000 1.047 1070 K CA 1.400 57.735 56.287 0.080 0.000 0.927 1070 K CB -0.431 32.048 32.500 -0.035 0.000 0.716 1070 K HN 0.153 nan 8.250 nan 0.000 0.454 1071 V N 1.319 121.375 119.914 0.236 0.000 2.249 1071 V HA -0.210 3.910 4.120 0.000 0.000 0.239 1071 V C 1.409 177.678 176.094 0.293 0.000 1.038 1071 V CA 1.978 64.494 62.300 0.359 0.000 1.005 1071 V CB -0.428 31.535 31.823 0.233 0.000 0.646 1071 V HN 0.258 nan 8.190 nan 0.000 0.455 1072 D N 0.326 120.803 120.400 0.128 0.000 2.203 1072 D HA -0.240 4.400 4.640 0.000 0.000 0.199 1072 D C 2.093 178.439 176.300 0.077 0.000 0.997 1072 D CA 1.686 55.724 54.000 0.063 0.000 0.863 1072 D CB -0.223 40.555 40.800 -0.037 0.000 0.928 1072 D HN 0.828 nan 8.370 nan 0.000 0.458 1073 E N 0.282 120.516 120.200 0.056 0.000 2.072 1073 E HA -0.175 4.175 4.350 0.000 0.000 0.190 1073 E C 1.864 178.438 176.600 -0.044 0.000 0.982 1073 E CA 0.667 57.068 56.400 0.002 0.000 0.803 1073 E CB -0.252 29.446 29.700 -0.005 0.000 0.755 1073 E HN 0.106 nan 8.360 nan 0.000 0.453 1074 Q N 0.065 119.831 119.800 -0.058 0.000 2.084 1074 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 1074 Q C 2.045 177.835 176.000 -0.350 0.000 0.978 1074 Q CA 1.420 57.051 55.803 -0.287 0.000 0.844 1074 Q CB -0.284 28.133 28.738 -0.535 0.000 0.898 1074 Q HN 0.377 nan 8.270 nan 0.000 0.426 1075 F N 1.440 121.268 119.950 -0.204 0.000 2.113 1075 F HA -0.141 4.386 4.527 0.000 0.000 0.297 1075 F C 2.021 177.689 175.800 -0.220 0.000 1.103 1075 F CA 1.053 58.914 58.000 -0.231 0.000 1.248 1075 F CB -0.323 38.570 39.000 -0.177 0.000 0.999 1075 F HN 0.062 nan 8.300 nan 0.000 0.475 1076 D N -0.048 120.361 120.400 0.015 0.000 2.357 1076 D HA -0.205 4.435 4.640 0.000 0.000 0.216 1076 D C 1.876 178.106 176.300 -0.117 0.000 0.973 1076 D CA 0.939 54.905 54.000 -0.057 0.000 0.912 1076 D CB -0.242 40.526 40.800 -0.053 0.000 0.900 1076 D HN 0.353 nan 8.370 nan 0.000 0.501 1077 Q N -0.473 119.230 119.800 -0.161 0.000 2.378 1077 Q HA 0.056 4.396 4.340 0.000 0.000 0.205 1077 Q C 2.122 177.999 176.000 -0.206 0.000 0.954 1077 Q CA 0.348 56.041 55.803 -0.183 0.000 0.901 1077 Q CB 0.211 28.817 28.738 -0.219 0.000 0.981 1077 Q HN 0.335 nan 8.270 nan 0.000 0.483 1078 L N -0.677 120.399 121.223 -0.245 0.000 2.121 1078 L HA 0.060 4.400 4.340 0.000 0.000 0.200 1078 L C 0.820 177.583 176.870 -0.178 0.000 1.077 1078 L CA 0.318 54.994 54.840 -0.273 0.000 0.766 1078 L CB -0.316 41.463 42.059 -0.466 0.000 0.931 1078 L HN 0.086 nan 8.230 nan 0.000 0.452 1079 E N 0.610 120.723 120.200 -0.145 0.000 2.461 1079 E HA -0.065 4.285 4.350 0.000 0.000 0.263 1079 E C 0.313 176.782 176.600 -0.219 0.000 1.143 1079 E CA 0.491 56.805 56.400 -0.144 0.000 0.994 1079 E CB 0.359 29.980 29.700 -0.131 0.000 0.973 1079 E HN 0.176 nan 8.360 nan 0.000 0.457 1080 R N 1.107 121.408 120.500 -0.332 0.000 2.615 1080 R HA 0.036 4.376 4.340 0.000 0.000 0.448 1080 R C -0.730 174.961 176.300 -1.016 0.000 1.009 1080 R CA -0.246 55.513 56.100 -0.568 0.000 1.111 1080 R CB 0.498 30.462 30.300 -0.561 0.000 1.461 1080 R HN 0.520 nan 8.270 nan 0.000 0.587 1081 D N 0.368 120.357 120.400 -0.684 0.000 2.662 1081 D HA -0.183 4.457 4.640 0.000 0.000 0.233 1081 D C -0.190 175.536 176.300 -0.958 0.000 1.129 1081 D CA 1.035 54.577 54.000 -0.764 0.000 0.851 1081 D CB 0.575 41.179 40.800 -0.327 0.000 1.152 1081 D HN 0.210 nan 8.370 nan 0.000 0.507 1082 Y N 1.352 120.684 120.300 -1.613 0.000 2.584 1082 Y HA 0.056 4.606 4.550 0.000 0.000 0.254 1082 Y C 1.234 176.889 175.900 -0.408 0.000 1.177 1082 Y CA -0.617 56.876 58.100 -1.011 0.000 1.216 1082 Y CB -0.605 37.208 38.460 -1.078 0.000 1.172 1082 Y HN 0.230 nan 8.280 nan 0.000 0.529 1083 S N -0.331 115.345 115.700 -0.041 0.000 2.549 1083 S HA -0.061 4.409 4.470 0.000 0.000 0.278 1083 S C -0.032 174.641 174.600 0.121 0.000 1.344 1083 S CA -0.611 57.745 58.200 0.260 0.000 1.025 1083 S CB 0.693 64.029 63.200 0.226 0.000 0.851 1083 S HN 0.180 nan 8.310 nan 0.000 0.530 1084 D N 2.131 122.611 120.400 0.132 0.000 2.443 1084 D HA 0.200 4.840 4.640 0.000 0.000 0.239 1084 D C 0.422 176.753 176.300 0.051 0.000 1.136 1084 D CA 0.356 54.403 54.000 0.079 0.000 0.879 1084 D CB 0.368 41.217 40.800 0.081 0.000 1.195 1084 D HN 0.496 nan 8.370 nan 0.000 0.443 1085 Q N 1.177 120.996 119.800 0.032 0.000 2.297 1085 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 1085 Q C 0.011 176.027 176.000 0.026 0.000 1.051 1085 Q CA -0.657 55.158 55.803 0.021 0.000 0.869 1085 Q CB 2.246 30.986 28.738 0.003 0.000 1.346 1085 Q HN 0.407 nan 8.270 nan 0.000 0.457 1086 M N -0.112 119.502 119.600 0.022 0.000 2.791 1086 M HA 0.493 4.973 4.480 0.000 0.000 0.286 1086 M C -0.790 175.521 176.300 0.018 0.000 1.238 1086 M CA -0.842 54.473 55.300 0.025 0.000 0.762 1086 M CB 1.773 34.392 32.600 0.030 0.000 1.758 1086 M HN 0.412 nan 8.290 nan 0.000 0.447 1094 K N 1.013 121.541 120.400 0.213 0.000 3.460 1094 K HA 0.224 4.545 4.320 0.000 0.000 0.151 1094 K C -1.389 175.238 176.600 0.046 0.000 1.214 1094 K CA -0.327 56.023 56.287 0.105 0.000 0.746 1094 K CB -0.477 32.113 32.500 0.150 0.000 0.933 1094 K HN 0.154 nan 8.250 nan 0.000 0.424 1095 Y N 0.079 120.310 120.300 -0.115 0.000 2.607 1095 Y HA 0.244 4.794 4.550 0.000 0.000 0.348 1095 Y C 0.357 176.086 175.900 -0.285 0.000 1.261 1095 Y CA 0.854 58.914 58.100 -0.068 0.000 1.480 1095 Y CB 0.336 38.773 38.460 -0.039 0.000 1.358 1095 Y HN 0.129 nan 8.280 nan 0.000 0.630 1096 F N 0.790 120.858 119.950 0.197 0.000 3.065 1096 F HA 0.314 4.841 4.527 0.000 0.000 0.383 1096 F C -0.165 175.757 175.800 0.203 0.000 1.259 1096 F CA -1.052 57.044 58.000 0.160 0.000 1.217 1096 F CB 0.603 39.667 39.000 0.107 0.000 2.042 1096 F HN 0.229 nan 8.300 nan 0.000 0.641 1097 K N 1.212 121.793 120.400 0.303 0.000 2.102 1097 K HA 0.465 4.785 4.320 0.000 0.000 0.244 1097 K C -0.530 176.158 176.600 0.147 0.000 1.021 1097 K CA -0.506 55.922 56.287 0.234 0.000 0.913 1097 K CB 0.990 33.585 32.500 0.158 0.000 1.062 1097 K HN 0.434 nan 8.250 nan 0.000 0.485 1098 D N -0.596 119.814 120.400 0.017 0.000 2.725 1098 D HA 0.040 4.680 4.640 0.000 0.000 0.292 1098 D C -0.160 176.032 176.300 -0.181 0.000 1.288 1098 D CA -0.247 53.626 54.000 -0.212 0.000 0.784 1098 D CB 1.098 41.455 40.800 -0.739 0.000 1.308 1098 D HN 0.337 nan 8.370 nan 0.000 0.429 1099 E N -0.141 119.918 120.200 -0.236 0.000 1.996 1099 E HA -0.078 4.272 4.350 0.000 0.000 0.197 1099 E C 1.742 178.346 176.600 0.007 0.000 1.002 1099 E CA 1.680 58.009 56.400 -0.119 0.000 0.840 1099 E CB -0.493 29.090 29.700 -0.195 0.000 0.786 1099 E HN 0.463 nan 8.360 nan 0.000 0.469 1100 H N -0.965 118.013 119.070 -0.154 0.000 2.253 1100 H HA -0.111 4.445 4.556 0.000 0.000 0.296 1100 H C 0.799 176.203 175.328 0.125 0.000 1.074 1100 H CA 1.206 57.238 56.048 -0.026 0.000 1.263 1100 H CB -0.336 29.366 29.762 -0.101 0.000 1.363 1100 H HN 0.230 nan 8.280 nan 0.000 0.489 1101 Y N -0.171 120.326 120.300 0.328 0.000 2.453 1101 Y HA 0.493 5.043 4.550 0.000 0.000 0.344 1101 Y C 0.040 176.045 175.900 0.176 0.000 1.323 1101 Y CA -1.856 56.418 58.100 0.290 0.000 1.526 1101 Y CB 0.820 39.495 38.460 0.359 0.000 1.603 1101 Y HN -0.044 nan 8.280 nan 0.000 0.563 1102 S N 0.643 116.692 115.700 0.581 0.000 2.441 1102 S HA 0.435 4.905 4.470 0.000 0.000 0.187 1102 S C -1.975 172.763 174.600 0.230 0.000 0.917 1102 S CA -0.695 57.730 58.200 0.376 0.000 1.078 1102 S CB -0.680 62.655 63.200 0.225 0.000 1.379 1102 S HN 0.681 nan 8.310 nan 0.000 0.399 1103 V N 2.898 122.948 119.914 0.225 0.000 2.644 1103 V HA 0.837 4.957 4.120 0.000 0.000 0.295 1103 V C 0.514 176.676 176.094 0.114 0.000 1.053 1103 V CA -0.446 61.909 62.300 0.092 0.000 0.987 1103 V CB 1.736 33.553 31.823 -0.010 0.000 1.006 1103 V HN 0.771 nan 8.190 nan 0.000 0.472 1104 S N 2.230 117.913 115.700 -0.028 0.000 2.614 1104 S HA 0.371 4.841 4.470 0.000 0.000 0.275 1104 S C -1.133 173.414 174.600 -0.089 0.000 1.161 1104 S CA -0.444 57.660 58.200 -0.160 0.000 0.969 1104 S CB 1.248 64.087 63.200 -0.603 0.000 1.059 1104 S HN 0.879 nan 8.310 nan 0.000 0.482 1105 C N 5.438 124.764 119.300 0.044 0.000 2.264 1105 C HA 0.702 5.162 4.460 0.000 0.000 0.322 1105 C C -0.515 174.537 174.990 0.104 0.000 1.210 1105 C CA -0.294 58.768 59.018 0.073 0.000 1.539 1105 C CB -0.714 27.133 27.740 0.179 0.000 2.167 1105 C HN 0.935 nan 8.230 nan 0.000 0.463 1106 Q N 2.829 122.664 119.800 0.058 0.000 2.257 1106 Q HA 0.358 4.698 4.340 0.000 0.000 0.262 1106 Q C -0.120 175.927 176.000 0.079 0.000 0.997 1106 Q CA -0.375 55.469 55.803 0.069 0.000 0.873 1106 Q CB 0.687 29.421 28.738 -0.006 0.000 1.312 1106 Q HN 0.644 nan 8.270 nan 0.000 0.450 1107 N N 1.001 119.680 118.700 -0.037 0.000 2.549 1107 N HA 0.172 4.912 4.740 0.000 0.000 0.267 1107 N C 0.921 176.265 175.510 -0.276 0.000 1.182 1107 N CA 1.046 53.847 53.050 -0.414 0.000 1.019 1107 N CB -0.196 38.036 38.487 -0.426 0.000 1.380 1107 N HN 0.760 nan 8.380 nan 0.000 0.505 1108 G N 2.844 111.525 108.800 -0.198 0.000 2.999 1108 G HA2 -0.523 3.437 3.960 0.000 0.000 0.335 1108 G HA3 -0.523 3.437 3.960 0.000 0.000 0.335 1108 G C 1.528 176.396 174.900 -0.053 0.000 1.346 1108 G CA 1.989 47.038 45.100 -0.086 0.000 1.351 1108 G HN 0.838 nan 8.290 nan 0.000 0.902 1109 S N 0.221 115.878 115.700 -0.072 0.000 2.372 1109 S HA -0.230 4.241 4.470 0.000 0.000 0.227 1109 S C 2.406 176.996 174.600 -0.016 0.000 1.044 1109 S CA 3.094 61.270 58.200 -0.041 0.000 1.050 1109 S CB -1.034 62.133 63.200 -0.055 0.000 0.901 1109 S HN 1.590 nan 8.310 nan 0.000 0.447 1110 V N 1.372 121.270 119.914 -0.026 0.000 2.546 1110 V HA -0.115 4.005 4.120 0.000 0.000 0.254 1110 V C 2.256 178.368 176.094 0.031 0.000 1.076 1110 V CA 1.967 64.268 62.300 0.002 0.000 1.087 1110 V CB -0.688 31.134 31.823 -0.001 0.000 0.674 1110 V HN 0.534 nan 8.190 nan 0.000 0.470 1111 L N 0.588 121.832 121.223 0.034 0.000 2.093 1111 L HA -0.117 4.223 4.340 0.000 0.000 0.208 1111 L C 2.392 179.370 176.870 0.181 0.000 1.085 1111 L CA 2.555 57.446 54.840 0.085 0.000 0.755 1111 L CB -1.013 41.094 42.059 0.079 0.000 0.904 1111 L HN 0.431 nan 8.230 nan 0.000 0.435 1112 K N -0.540 119.930 120.400 0.117 0.000 1.965 1112 K HA -0.196 4.124 4.320 0.000 0.000 0.214 1112 K C 2.160 178.821 176.600 0.101 0.000 1.046 1112 K CA 2.030 58.372 56.287 0.092 0.000 0.944 1112 K CB -0.405 32.109 32.500 0.023 0.000 0.726 1112 K HN 0.530 nan 8.250 nan 0.000 0.441 1113 S N 1.030 116.767 115.700 0.062 0.000 2.381 1113 S HA -0.219 4.251 4.470 0.000 0.000 0.230 1113 S C 1.767 176.415 174.600 0.081 0.000 1.052 1113 S CA 1.851 60.084 58.200 0.055 0.000 1.068 1113 S CB -0.404 62.817 63.200 0.035 0.000 0.918 1113 S HN 0.410 nan 8.310 nan 0.000 0.448 1114 K N -0.519 119.938 120.400 0.095 0.000 2.361 1114 K HA 0.282 4.602 4.320 0.000 0.000 0.194 1114 K C 1.359 178.039 176.600 0.132 0.000 1.032 1114 K CA 0.031 56.375 56.287 0.095 0.000 1.048 1114 K CB -0.254 32.285 32.500 0.064 0.000 0.842 1114 K HN 0.264 nan 8.250 nan 0.000 0.526 1115 F N 2.737 122.692 119.950 0.009 0.000 2.085 1115 F HA -0.470 4.057 4.527 0.000 0.000 0.273 1115 F C 2.191 178.003 175.800 0.021 0.000 1.074 1115 F CA 2.248 60.253 58.000 0.008 0.000 1.390 1115 F CB -0.735 38.272 39.000 0.011 0.000 0.917 1115 F HN 0.145 nan 8.300 nan 0.000 0.490 1116 A N -0.061 122.894 122.820 0.225 0.000 1.954 1116 A HA -0.293 4.027 4.320 0.000 0.000 0.222 1116 A C 1.013 178.611 177.584 0.022 0.000 1.199 1116 A CA 2.088 54.203 52.037 0.129 0.000 0.657 1116 A CB -1.163 17.909 19.000 0.120 0.000 0.823 1116 A HN 0.501 nan 8.150 nan 0.000 0.463 1117 K N 0.988 121.395 120.400 0.011 0.000 2.320 1117 K HA 0.161 4.481 4.320 0.000 0.000 0.273 1117 K C -0.212 176.375 176.600 -0.021 0.000 1.146 1117 K CA 0.506 56.800 56.287 0.012 0.000 1.144 1117 K CB -1.012 31.513 32.500 0.041 0.000 0.878 1117 K HN 0.470 nan 8.250 nan 0.000 0.458 1118 I N 0.306 120.880 120.570 0.007 0.000 3.712 1118 I HA 0.136 4.306 4.170 0.000 0.000 0.342 1118 I C 0.247 176.405 176.117 0.068 0.000 1.487 1118 I CA -0.206 61.104 61.300 0.017 0.000 1.179 1118 I CB -0.566 37.459 38.000 0.042 0.000 1.403 1118 I HN 0.526 nan 8.210 nan 0.000 0.444 1119 L N 1.085 122.371 121.223 0.104 0.000 2.447 1119 L HA -0.118 4.223 4.340 0.000 0.000 0.225 1119 L C 2.309 179.297 176.870 0.197 0.000 1.148 1119 L CA 0.850 55.780 54.840 0.150 0.000 0.808 1119 L CB -0.815 41.363 42.059 0.198 0.000 0.928 1119 L HN 0.526 nan 8.230 nan 0.000 0.448 1120 K N 0.216 120.709 120.400 0.155 0.000 2.487 1120 K HA -0.022 4.298 4.320 0.000 0.000 0.192 1120 K C 0.824 177.493 176.600 0.116 0.000 1.027 1120 K CA 0.801 57.161 56.287 0.122 0.000 1.054 1120 K CB -0.029 32.469 32.500 -0.003 0.000 0.824 1120 K HN 0.116 nan 8.250 nan 0.000 0.510 1121 S N 0.522 116.293 115.700 0.118 0.000 3.807 1121 S HA -0.177 4.293 4.470 0.000 0.000 0.304 1121 S C -0.613 174.097 174.600 0.183 0.000 1.152 1121 S CA 0.665 58.943 58.200 0.130 0.000 0.852 1121 S CB -2.208 61.066 63.200 0.124 0.000 0.924 1121 S HN 0.741 nan 8.310 nan 0.000 0.545 1122 H N 0.752 119.840 119.070 0.029 0.000 2.507 1122 H HA 0.396 4.952 4.556 0.000 0.000 0.281 1122 H C 0.715 176.066 175.328 0.038 0.000 1.160 1122 H CA 0.298 56.361 56.048 0.025 0.000 0.981 1122 H CB 0.013 29.743 29.762 -0.053 0.000 1.665 1122 H HN 0.680 nan 8.280 nan 0.000 0.554 1123 D N -1.269 119.164 120.400 0.055 0.000 2.146 1123 D HA -0.209 4.431 4.640 0.000 0.000 0.209 1123 D C 1.804 178.114 176.300 0.016 0.000 0.973 1123 D CA 0.336 54.357 54.000 0.034 0.000 0.860 1123 D CB -0.694 40.148 40.800 0.069 0.000 1.015 1123 D HN 0.309 nan 8.370 nan 0.000 0.465 1124 Y N 2.031 122.300 120.300 -0.053 0.000 2.405 1124 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 1124 Y C 1.909 177.762 175.900 -0.078 0.000 1.182 1124 Y CA 1.830 59.902 58.100 -0.046 0.000 1.312 1124 Y CB -0.941 37.504 38.460 -0.025 0.000 0.971 1124 Y HN 0.224 nan 8.280 nan 0.000 0.560 1125 T N -3.330 111.012 114.554 -0.352 0.000 3.067 1125 T HA 0.107 4.457 4.350 0.000 0.000 0.261 1125 T C 0.471 175.026 174.700 -0.243 0.000 1.110 1125 T CA 0.478 62.320 62.100 -0.429 0.000 1.113 1125 T CB -0.410 68.117 68.868 -0.568 0.000 0.917 1125 T HN 0.408 nan 8.240 nan 0.000 0.499 1126 D N 1.301 121.612 120.400 -0.149 0.000 5.134 1126 D HA -0.186 4.454 4.640 0.000 0.000 0.314 1126 D C 0.900 177.190 176.300 -0.016 0.000 2.492 1126 D CA 1.531 55.494 54.000 -0.062 0.000 1.177 1126 D CB -0.099 40.660 40.800 -0.068 0.000 1.155 1126 D HN 0.553 nan 8.370 nan 0.000 1.318 1127 K N 0.502 120.910 120.400 0.013 0.000 2.057 1127 K HA -0.213 4.107 4.320 0.000 0.000 0.207 1127 K C 1.650 178.274 176.600 0.039 0.000 1.049 1127 K CA 1.824 58.137 56.287 0.043 0.000 0.931 1127 K CB -0.217 32.303 32.500 0.035 0.000 0.714 1127 K HN 0.433 nan 8.250 nan 0.000 0.440 1128 K N 0.835 121.241 120.400 0.009 0.000 2.366 1128 K HA -0.130 4.190 4.320 0.000 0.000 0.202 1128 K C 1.917 178.529 176.600 0.021 0.000 1.045 1128 K CA 1.945 58.235 56.287 0.006 0.000 0.934 1128 K CB -0.171 32.319 32.500 -0.017 0.000 0.746 1128 K HN 0.221 nan 8.250 nan 0.000 0.470 1129 S N -0.607 115.113 115.700 0.034 0.000 2.731 1129 S HA 0.147 4.617 4.470 0.000 0.000 0.244 1129 S C 1.563 176.315 174.600 0.252 0.000 1.084 1129 S CA 0.006 58.260 58.200 0.089 0.000 0.877 1129 S CB -0.193 63.007 63.200 -0.000 0.000 0.798 1129 S HN 0.401 nan 8.310 nan 0.000 0.496 1130 I N 0.873 121.591 120.570 0.246 0.000 2.406 1130 I HA 0.239 4.409 4.170 0.000 0.000 0.249 1130 I C 1.911 178.257 176.117 0.382 0.000 1.122 1130 I CA 1.457 63.015 61.300 0.430 0.000 1.431 1130 I CB -0.874 37.325 38.000 0.332 0.000 1.087 1130 I HN 0.165 nan 8.210 nan 0.000 0.424 1131 E N 1.326 121.644 120.200 0.196 0.000 2.208 1131 E HA -0.314 4.036 4.350 0.000 0.000 0.202 1131 E C 2.266 178.885 176.600 0.032 0.000 1.014 1131 E CA 1.497 57.947 56.400 0.085 0.000 0.819 1131 E CB -0.272 29.446 29.700 0.031 0.000 0.735 1131 E HN 0.732 nan 8.360 nan 0.000 0.469 1132 A N 0.545 123.411 122.820 0.077 0.000 1.851 1132 A HA -0.225 4.095 4.320 0.000 0.000 0.216 1132 A C 1.857 179.427 177.584 -0.023 0.000 1.195 1132 A CA 1.695 53.730 52.037 -0.004 0.000 0.622 1132 A CB -1.108 17.883 19.000 -0.015 0.000 0.831 1132 A HN 0.344 nan 8.150 nan 0.000 0.444 1133 Y N 0.211 120.588 120.300 0.128 0.000 2.315 1133 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 1133 Y C 2.282 178.124 175.900 -0.097 0.000 1.154 1133 Y CA 1.575 59.751 58.100 0.127 0.000 1.229 1133 Y CB -0.363 38.287 38.460 0.318 0.000 0.980 1133 Y HN 0.425 nan 8.280 nan 0.000 0.540 1134 E N 0.078 120.201 120.200 -0.127 0.000 2.418 1134 E HA -0.126 4.224 4.350 0.000 0.000 0.197 1134 E C 1.776 178.227 176.600 -0.249 0.000 1.026 1134 E CA 1.050 57.227 56.400 -0.373 0.000 0.862 1134 E CB 0.011 29.470 29.700 -0.403 0.000 0.799 1134 E HN 0.610 nan 8.360 nan 0.000 0.518 1135 K N -1.574 118.673 120.400 -0.254 0.000 2.464 1135 K HA 0.082 4.402 4.320 0.000 0.000 0.206 1135 K C 0.628 177.088 176.600 -0.233 0.000 1.186 1135 K CA 0.139 56.240 56.287 -0.311 0.000 0.990 1135 K CB 0.307 32.513 32.500 -0.489 0.000 1.003 1135 K HN -0.014 nan 8.250 nan 0.000 0.562 1136 Y N 0.120 120.409 120.300 -0.019 0.000 2.444 1136 Y HA 0.269 4.819 4.550 0.000 0.000 0.252 1136 Y C 1.649 177.568 175.900 0.031 0.000 1.091 1136 Y CA -0.854 57.248 58.100 0.003 0.000 1.276 1136 Y CB 0.317 38.764 38.460 -0.023 0.000 1.170 1136 Y HN 0.161 nan 8.280 nan 0.000 0.517 1137 C N -1.871 117.539 119.300 0.184 0.000 3.030 1137 C HA 0.137 4.597 4.460 0.000 0.000 0.232 1137 C C 2.420 177.477 174.990 0.112 0.000 2.248 1137 C CA -0.242 58.885 59.018 0.181 0.000 1.528 1137 C CB -1.035 26.886 27.740 0.303 0.000 1.255 1137 C HN 0.329 nan 8.230 nan 0.000 0.775 1138 L N 2.457 123.728 121.223 0.078 0.000 2.149 1138 L HA -0.192 4.148 4.340 0.000 0.000 0.223 1138 L C -1.096 175.768 176.870 -0.010 0.000 1.089 1138 L CA 2.536 57.374 54.840 -0.004 0.000 0.800 1138 L CB -1.546 40.365 42.059 -0.247 0.000 0.897 1138 L HN 0.252 nan 8.230 nan 0.000 0.443 1139 P HA -0.153 nan 4.420 nan 0.000 0.222 1139 P C 0.923 178.241 177.300 0.030 0.000 1.147 1139 P CA 1.416 64.514 63.100 -0.004 0.000 0.790 1139 P CB 0.011 31.709 31.700 -0.004 0.000 0.780 1140 K N -0.834 119.597 120.400 0.052 0.000 2.498 1140 K HA 0.247 4.567 4.320 0.000 0.000 0.207 1140 K C 0.841 177.485 176.600 0.074 0.000 1.033 1140 K CA -0.037 56.289 56.287 0.064 0.000 1.138 1140 K CB -0.100 32.441 32.500 0.068 0.000 0.860 1140 K HN 0.117 nan 8.250 nan 0.000 0.490 1141 L N -0.270 120.994 121.223 0.069 0.000 2.717 1141 L HA 0.217 4.557 4.340 0.000 0.000 0.239 1141 L C 0.161 177.080 176.870 0.082 0.000 1.086 1141 L CA -0.154 54.730 54.840 0.074 0.000 0.897 1141 L CB 1.439 43.537 42.059 0.065 0.000 1.214 1141 L HN -0.054 nan 8.230 nan 0.000 0.508 1142 V N -0.267 119.683 119.914 0.060 0.000 2.656 1142 V HA 0.631 4.751 4.120 0.000 0.000 0.307 1142 V C -1.582 174.529 176.094 0.029 0.000 1.051 1142 V CA -0.397 61.929 62.300 0.043 0.000 0.893 1142 V CB 2.019 33.851 31.823 0.015 0.000 0.999 1142 V HN 0.361 nan 8.190 nan 0.000 0.426 1143 D N 2.372 122.778 120.400 0.010 0.000 2.958 1143 D HA 0.374 5.014 4.640 0.000 0.000 0.306 1143 D C 0.701 176.971 176.300 -0.050 0.000 1.226 1143 D CA -0.153 53.842 54.000 -0.009 0.000 1.032 1143 D CB 0.844 41.654 40.800 0.017 0.000 1.400 1143 D HN 0.404 nan 8.370 nan 0.000 0.587 1144 E N -0.629 119.540 120.200 -0.051 0.000 2.187 1144 E HA -0.210 4.140 4.350 0.000 0.000 0.199 1144 E C 0.748 177.284 176.600 -0.107 0.000 1.004 1144 E CA 1.147 57.508 56.400 -0.065 0.000 0.813 1144 E CB -0.019 29.650 29.700 -0.052 0.000 0.736 1144 E HN 0.354 nan 8.360 nan 0.000 0.468 1145 R N 0.715 121.113 120.500 -0.170 0.000 4.071 1145 R HA 0.137 4.478 4.340 0.000 0.000 0.220 1145 R C -0.099 176.038 176.300 -0.272 0.000 1.614 1145 R CA -0.043 55.895 56.100 -0.271 0.000 1.505 1145 R CB -0.558 29.454 30.300 -0.480 0.000 1.384 1145 R HN 0.078 nan 8.270 nan 0.000 0.758 1146 N N 1.319 119.921 118.700 -0.164 0.000 2.809 1146 N HA -0.214 4.526 4.740 0.000 0.000 0.204 1146 N C 0.068 175.476 175.510 -0.169 0.000 1.297 1146 N CA 1.023 53.994 53.050 -0.132 0.000 0.977 1146 N CB -0.005 38.424 38.487 -0.098 0.000 1.050 1146 N HN 0.637 nan 8.380 nan 0.000 0.450 1147 D N -0.760 119.511 120.400 -0.215 0.000 2.359 1147 D HA -0.024 4.616 4.640 0.000 0.000 0.284 1147 D C -0.203 176.054 176.300 -0.072 0.000 1.176 1147 D CA -0.255 53.626 54.000 -0.199 0.000 1.011 1147 D CB 0.124 40.837 40.800 -0.145 0.000 1.010 1147 D HN -0.026 nan 8.370 nan 0.000 0.333 1148 Y N -0.161 120.130 120.300 -0.015 0.000 2.961 1148 Y HA -0.214 4.336 4.550 0.000 0.000 0.184 1148 Y C -0.557 175.352 175.900 0.016 0.000 1.515 1148 Y CA -0.398 57.730 58.100 0.047 0.000 0.883 1148 Y CB -2.501 35.970 38.460 0.019 0.000 1.412 1148 Y HN 0.152 nan 8.280 nan 0.000 0.362 1149 Y N -0.824 119.546 120.300 0.116 0.000 2.683 1149 Y HA 0.249 4.799 4.550 0.000 0.000 0.340 1149 Y C 0.877 176.746 175.900 -0.053 0.000 1.245 1149 Y CA -0.128 57.986 58.100 0.023 0.000 1.485 1149 Y CB 0.443 38.909 38.460 0.009 0.000 1.328 1149 Y HN 0.135 nan 8.280 nan 0.000 0.603 1150 V N 3.088 123.026 119.914 0.040 0.000 2.378 1150 V HA 0.575 4.695 4.120 0.000 0.000 0.288 1150 V C -0.042 175.904 176.094 -0.246 0.000 1.016 1150 V CA -1.264 60.968 62.300 -0.114 0.000 0.840 1150 V CB 1.002 32.780 31.823 -0.075 0.000 0.994 1150 V HN 0.889 nan 8.190 nan 0.000 0.431 1151 A N 5.256 127.749 122.820 -0.544 0.000 2.362 1151 A HA 0.685 5.005 4.320 0.000 0.000 0.276 1151 A C -0.344 176.797 177.584 -0.739 0.000 1.153 1151 A CA -0.269 51.355 52.037 -0.688 0.000 0.813 1151 A CB 0.550 18.860 19.000 -1.150 0.000 1.081 1151 A HN 0.706 nan 8.150 nan 0.000 0.507 1152 V N 3.243 122.910 119.914 -0.412 0.000 2.350 1152 V HA 0.261 4.381 4.120 0.000 0.000 0.285 1152 V C -0.110 175.850 176.094 -0.223 0.000 1.014 1152 V CA -0.634 61.462 62.300 -0.339 0.000 0.831 1152 V CB 0.613 32.259 31.823 -0.295 0.000 1.000 1152 V HN 1.009 nan 8.190 nan 0.000 0.433 1153 C N 4.274 123.465 119.300 -0.181 0.000 2.365 1153 C HA 0.755 5.215 4.460 0.000 0.000 0.349 1153 C C 0.452 175.397 174.990 -0.074 0.000 1.191 1153 C CA -0.681 58.306 59.018 -0.052 0.000 2.114 1153 C CB 1.343 29.110 27.740 0.045 0.000 2.367 1153 C HN 0.621 nan 8.230 nan 0.000 0.530 1154 V N 3.182 123.105 119.914 0.015 0.000 2.465 1154 V HA 0.171 4.291 4.120 0.000 0.000 0.263 1154 V C -0.584 175.586 176.094 0.127 0.000 0.981 1154 V CA -0.166 62.139 62.300 0.010 0.000 0.838 1154 V CB 0.434 32.268 31.823 0.019 0.000 1.068 1154 V HN 0.671 nan 8.190 nan 0.000 0.458 1155 L N 3.808 125.085 121.223 0.090 0.000 2.565 1155 L HA 0.249 4.589 4.340 0.000 0.000 0.275 1155 L C 0.592 177.563 176.870 0.170 0.000 1.137 1155 L CA 0.814 55.735 54.840 0.135 0.000 0.915 1155 L CB -0.175 41.788 42.059 -0.161 0.000 1.232 1155 L HN 0.407 nan 8.230 nan 0.000 0.473 1156 K N 5.882 126.430 120.400 0.248 0.000 2.090 1156 K HA 0.444 4.764 4.320 0.000 0.000 0.250 1156 K C -2.245 174.451 176.600 0.161 0.000 1.004 1156 K CA -1.561 54.839 56.287 0.188 0.000 0.919 1156 K CB 0.550 33.155 32.500 0.175 0.000 1.045 1156 K HN 0.258 nan 8.250 nan 0.000 0.471 1157 P HA 0.026 nan 4.420 nan 0.000 0.268 1157 P C 0.156 177.422 177.300 -0.056 0.000 1.204 1157 P CA 0.500 63.629 63.100 0.048 0.000 0.768 1157 P CB 0.889 32.614 31.700 0.043 0.000 0.842 1158 G N 2.436 111.152 108.800 -0.140 0.000 2.480 1158 G HA2 -0.286 3.674 3.960 0.000 0.000 0.193 1158 G HA3 -0.286 3.674 3.960 0.000 0.000 0.193 1158 G C 0.713 175.233 174.900 -0.634 0.000 1.004 1158 G CA 0.056 44.890 45.100 -0.443 0.000 0.696 1158 G HN 0.434 nan 8.290 nan 0.000 0.478 1159 F N 2.528 122.228 119.950 -0.417 0.000 2.087 1159 F HA -0.148 4.379 4.527 0.000 0.000 0.299 1159 F C 2.641 178.415 175.800 -0.042 0.000 1.100 1159 F CA 2.979 60.900 58.000 -0.132 0.000 1.226 1159 F CB 0.069 39.088 39.000 0.033 0.000 0.983 1159 F HN 0.333 nan 8.300 nan 0.000 0.479 1160 E N 0.093 120.412 120.200 0.197 0.000 2.114 1160 E HA -0.234 4.116 4.350 0.000 0.000 0.199 1160 E C 0.551 177.185 176.600 0.057 0.000 1.008 1160 E CA 1.066 57.554 56.400 0.147 0.000 0.810 1160 E CB -1.150 28.608 29.700 0.097 0.000 0.739 1160 E HN 0.313 nan 8.360 nan 0.000 0.456 1161 N N 1.763 120.458 118.700 -0.009 0.000 2.219 1161 N HA 0.081 4.821 4.740 0.000 0.000 0.263 1161 N C 0.767 176.290 175.510 0.022 0.000 1.269 1161 N CA 1.660 54.713 53.050 0.004 0.000 0.831 1161 N CB 0.127 38.614 38.487 -0.001 0.000 1.059 1161 N HN 0.371 nan 8.380 nan 0.000 0.475 1162 G N 1.586 110.401 108.800 0.024 0.000 2.894 1162 G HA2 -0.233 3.728 3.960 0.000 0.000 0.247 1162 G HA3 -0.233 3.728 3.960 0.000 0.000 0.247 1162 G C 0.048 174.960 174.900 0.020 0.000 1.442 1162 G CA -0.117 44.993 45.100 0.017 0.000 0.897 1162 G HN 0.563 nan 8.290 nan 0.000 0.550 1163 S N 0.009 115.719 115.700 0.016 0.000 2.481 1163 S HA 0.539 5.010 4.470 0.000 0.000 0.267 1163 S C 0.812 175.425 174.600 0.021 0.000 1.174 1163 S CA 0.432 58.648 58.200 0.027 0.000 1.027 1163 S CB 0.176 63.389 63.200 0.021 0.000 1.117 1163 S HN 1.647 nan 8.310 nan 0.000 0.495 1164 N N 0.958 119.680 118.700 0.037 0.000 2.699 1164 N HA -0.113 4.627 4.740 0.000 0.000 0.257 1164 N C 0.146 175.701 175.510 0.075 0.000 1.077 1164 N CA 0.320 53.394 53.050 0.041 0.000 0.702 1164 N CB -0.926 37.563 38.487 0.003 0.000 0.886 1164 N HN 0.413 nan 8.380 nan 0.000 0.549 1165 Q N -1.532 118.383 119.800 0.191 0.000 2.402 1165 Q HA 0.172 4.513 4.340 0.000 0.000 0.206 1165 Q C 0.604 176.883 176.000 0.464 0.000 0.919 1165 Q CA 0.282 56.384 55.803 0.499 0.000 0.923 1165 Q CB 0.491 29.514 28.738 0.475 0.000 1.048 1165 Q HN 0.433 nan 8.270 nan 0.000 0.515 1166 V N 2.702 122.761 119.914 0.241 0.000 2.694 1166 V HA -0.026 4.094 4.120 0.000 0.000 0.306 1166 V C 0.525 176.742 176.094 0.205 0.000 1.054 1166 V CA 0.452 62.863 62.300 0.185 0.000 1.161 1166 V CB 0.291 32.176 31.823 0.103 0.000 0.916 1166 V HN 0.205 nan 8.190 nan 0.000 0.490 1167 L N 3.799 125.150 121.223 0.214 0.000 2.334 1167 L HA 0.571 4.911 4.340 0.000 0.000 0.276 1167 L C -0.065 176.895 176.870 0.149 0.000 1.014 1167 L CA -0.177 54.752 54.840 0.149 0.000 0.815 1167 L CB 2.142 44.325 42.059 0.205 0.000 1.268 1167 L HN 0.632 nan 8.230 nan 0.000 0.428 1168 S N 2.143 117.828 115.700 -0.026 0.000 2.594 1168 S HA 0.616 5.086 4.470 0.000 0.000 0.296 1168 S C -1.008 173.529 174.600 -0.104 0.000 1.124 1168 S CA -0.421 57.812 58.200 0.055 0.000 1.011 1168 S CB 1.120 64.336 63.200 0.027 0.000 1.016 1168 S HN 0.239 nan 8.310 nan 0.000 0.485 1169 F N 2.061 122.027 119.950 0.027 0.000 2.402 1169 F HA 0.384 4.911 4.527 0.000 0.000 0.355 1169 F C 0.606 176.488 175.800 0.136 0.000 1.123 1169 F CA -0.874 57.140 58.000 0.024 0.000 1.021 1169 F CB 1.049 40.072 39.000 0.039 0.000 1.160 1169 F HN 0.508 nan 8.300 nan 0.000 0.451 1170 E N 4.763 125.062 120.200 0.166 0.000 2.167 1170 E HA 0.332 4.683 4.350 0.000 0.000 0.284 1170 E C -1.531 175.181 176.600 0.187 0.000 1.016 1170 E CA -0.431 56.040 56.400 0.117 0.000 0.817 1170 E CB 0.798 30.513 29.700 0.025 0.000 1.080 1170 E HN 0.589 nan 8.360 nan 0.000 0.397 1171 Y N 0.982 121.300 120.300 0.031 0.000 2.615 1171 Y HA 0.416 4.966 4.550 0.000 0.000 0.341 1171 Y C -1.285 174.613 175.900 -0.002 0.000 1.089 1171 Y CA -1.524 56.582 58.100 0.011 0.000 1.049 1171 Y CB 0.806 39.270 38.460 0.007 0.000 1.296 1171 Y HN 0.301 nan 8.280 nan 0.000 0.470 1172 N N 3.364 122.093 118.700 0.049 0.000 2.801 1172 N HA 0.351 5.091 4.740 0.000 0.000 0.235 1172 N C -2.874 172.671 175.510 0.057 0.000 1.069 1172 N CA -1.606 51.438 53.050 -0.011 0.000 0.946 1172 N CB 0.608 39.098 38.487 0.006 0.000 1.212 1172 N HN 0.319 nan 8.380 nan 0.000 0.509 1173 P HA -0.093 nan 4.420 nan 0.000 0.261 1173 P C -0.591 176.774 177.300 0.108 0.000 1.165 1173 P CA 0.556 63.748 63.100 0.152 0.000 0.759 1173 P CB 0.535 32.279 31.700 0.074 0.000 0.772 1174 I N 2.661 123.315 120.570 0.141 0.000 2.354 1174 I HA 0.324 4.494 4.170 0.000 0.000 0.292 1174 I C 1.514 177.716 176.117 0.142 0.000 0.989 1174 I CA -0.083 61.300 61.300 0.139 0.000 1.188 1174 I CB 0.351 38.470 38.000 0.198 0.000 1.342 1174 I HN 0.722 nan 8.210 nan 0.000 0.457 1175 G N 5.427 114.291 108.800 0.106 0.000 2.162 1175 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 1175 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 1175 G C 0.548 175.497 174.900 0.080 0.000 0.976 1175 G CA 0.375 45.530 45.100 0.091 0.000 0.655 1175 G HN 0.866 nan 8.290 nan 0.000 0.533 1176 N N -1.438 117.308 118.700 0.077 0.000 2.776 1176 N HA -0.167 4.573 4.740 0.000 0.000 0.250 1176 N C 0.135 175.690 175.510 0.074 0.000 1.112 1176 N CA 1.350 54.439 53.050 0.064 0.000 0.733 1176 N CB -0.501 38.015 38.487 0.048 0.000 1.097 1176 N HN 0.676 nan 8.380 nan 0.000 0.558 1177 K N 0.830 121.289 120.400 0.099 0.000 2.123 1177 K HA 0.672 4.992 4.320 0.000 0.000 0.259 1177 K C -0.266 176.391 176.600 0.095 0.000 0.960 1177 K CA -0.558 55.788 56.287 0.098 0.000 0.872 1177 K CB 2.330 34.917 32.500 0.145 0.000 1.079 1177 K HN -0.121 nan 8.250 nan 0.000 0.440 1178 V N 3.465 123.413 119.914 0.058 0.000 2.577 1178 V HA 0.398 4.518 4.120 0.000 0.000 0.303 1178 V C -0.494 175.580 176.094 -0.033 0.000 1.042 1178 V CA -0.782 61.551 62.300 0.055 0.000 0.872 1178 V CB 1.543 33.411 31.823 0.075 0.000 0.998 1178 V HN 0.669 nan 8.190 nan 0.000 0.423 1179 I N 4.513 125.027 120.570 -0.093 0.000 2.442 1179 I HA 0.258 4.428 4.170 0.000 0.000 0.279 1179 I C -0.177 175.837 176.117 -0.172 0.000 1.081 1179 I CA -0.629 60.561 61.300 -0.183 0.000 1.197 1179 I CB 1.494 39.316 38.000 -0.296 0.000 1.394 1179 I HN 0.355 nan 8.210 nan 0.000 0.488 1180 V N 8.085 127.882 119.914 -0.196 0.000 2.425 1180 V HA 0.048 4.168 4.120 0.000 0.000 0.276 1180 V C -1.565 174.350 176.094 -0.299 0.000 1.017 1180 V CA -1.018 61.138 62.300 -0.240 0.000 1.062 1180 V CB -0.148 31.456 31.823 -0.365 0.000 0.997 1180 V HN 0.551 nan 8.190 nan 0.000 0.476 1181 P HA 0.062 nan 4.420 nan 0.000 0.252 1181 P C 0.118 177.612 177.300 0.323 0.000 1.694 1181 P CA 0.210 63.338 63.100 0.047 0.000 1.163 1181 P CB 0.109 31.777 31.700 -0.055 0.000 1.934 1182 F N 1.110 121.068 119.950 0.014 0.000 2.656 1182 F HA 0.230 4.757 4.527 0.000 0.000 0.291 1182 F C 1.778 177.627 175.800 0.083 0.000 1.122 1182 F CA -1.320 56.688 58.000 0.014 0.000 1.427 1182 F CB -1.285 37.712 39.000 -0.004 0.000 1.125 1182 F HN 0.158 nan 8.300 nan 0.000 0.583 1183 A N 1.459 124.446 122.820 0.278 0.000 2.591 1183 A HA -0.038 4.282 4.320 0.000 0.000 0.244 1183 A C 0.524 178.172 177.584 0.106 0.000 1.031 1183 A CA 0.453 52.607 52.037 0.195 0.000 0.767 1183 A CB -0.576 18.501 19.000 0.129 0.000 0.942 1183 A HN 0.359 nan 8.150 nan 0.000 0.514 1184 H N 1.117 120.217 119.070 0.049 0.000 2.748 1184 H HA 0.290 4.846 4.556 0.000 0.000 0.288 1184 H C -0.262 175.054 175.328 -0.019 0.000 1.539 1184 H CA -0.368 55.675 56.048 -0.008 0.000 1.577 1184 H CB 0.761 30.418 29.762 -0.175 0.000 1.721 1184 H HN 0.731 nan 8.280 nan 0.000 0.869 1185 E N 1.271 121.583 120.200 0.188 0.000 2.079 1185 E HA 0.186 4.536 4.350 0.000 0.000 0.252 1185 E C -0.161 176.516 176.600 0.128 0.000 0.992 1185 E CA -0.315 56.169 56.400 0.141 0.000 0.829 1185 E CB 0.237 30.010 29.700 0.122 0.000 1.158 1185 E HN 0.311 nan 8.360 nan 0.000 0.435 1186 I N 3.934 124.588 120.570 0.141 0.000 3.321 1186 I HA -0.341 3.829 4.170 0.000 0.000 0.308 1186 I C 0.181 176.393 176.117 0.158 0.000 1.069 1186 I CA 0.881 62.317 61.300 0.226 0.000 2.066 1186 I CB -0.497 37.651 38.000 0.247 0.000 1.064 1186 I HN 0.544 nan 8.210 nan 0.000 0.402 1187 N N 3.809 122.625 118.700 0.194 0.000 2.292 1187 N HA 0.309 5.049 4.740 0.000 0.000 0.303 1187 N C -0.014 175.457 175.510 -0.065 0.000 1.140 1187 N CA -0.854 52.146 53.050 -0.083 0.000 0.788 1187 N CB 1.156 39.577 38.487 -0.111 0.000 1.361 1187 N HN 0.260 nan 8.380 nan 0.000 0.489 1188 D N -0.337 120.002 120.400 -0.103 0.000 2.092 1188 D HA -0.226 4.414 4.640 0.000 0.000 0.193 1188 D C 1.684 177.929 176.300 -0.092 0.000 0.994 1188 D CA 2.656 56.628 54.000 -0.047 0.000 0.828 1188 D CB -0.776 40.002 40.800 -0.037 0.000 0.963 1188 D HN 0.848 nan 8.370 nan 0.000 0.450 1189 T N -1.638 112.832 114.554 -0.141 0.000 2.653 1189 T HA -0.234 4.116 4.350 0.000 0.000 0.267 1189 T C 1.813 176.388 174.700 -0.209 0.000 1.037 1189 T CA 3.335 65.332 62.100 -0.172 0.000 1.159 1189 T CB -0.550 68.192 68.868 -0.211 0.000 0.859 1189 T HN 0.413 nan 8.240 nan 0.000 0.449 1190 G N 0.311 108.931 108.800 -0.301 0.000 2.213 1190 G HA2 -0.121 3.839 3.960 0.000 0.000 0.226 1190 G HA3 -0.121 3.839 3.960 0.000 0.000 0.226 1190 G C -0.030 174.541 174.900 -0.548 0.000 0.992 1190 G CA 0.166 45.077 45.100 -0.316 0.000 0.632 1190 G HN 0.736 nan 8.290 nan 0.000 0.511 1191 L N -0.241 120.557 121.223 -0.707 0.000 2.323 1191 L HA 0.798 5.138 4.340 0.000 0.000 0.265 1191 L C -0.595 175.633 176.870 -1.070 0.000 1.012 1191 L CA -1.467 52.939 54.840 -0.722 0.000 0.820 1191 L CB 1.899 43.741 42.059 -0.363 0.000 1.334 1191 L HN 0.138 nan 8.230 nan 0.000 0.427 1192 Y N -0.228 119.885 120.300 -0.312 0.000 2.421 1192 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 1192 Y C -0.321 175.224 175.900 -0.591 0.000 0.996 1192 Y CA -0.762 57.009 58.100 -0.548 0.000 1.046 1192 Y CB 1.788 39.788 38.460 -0.767 0.000 1.226 1192 Y HN 0.442 nan 8.280 nan 0.000 0.445 1193 E N 3.430 123.408 120.200 -0.370 0.000 2.146 1193 E HA 0.277 4.627 4.350 0.000 0.000 0.282 1193 E C -1.664 174.836 176.600 -0.166 0.000 0.989 1193 E CA -0.461 55.803 56.400 -0.227 0.000 0.799 1193 E CB 0.706 30.327 29.700 -0.131 0.000 1.088 1193 E HN 0.706 nan 8.360 nan 0.000 0.397 1194 Y N 3.144 123.489 120.300 0.074 0.000 2.320 1194 Y HA 0.249 4.799 4.550 0.000 0.000 0.334 1194 Y C -0.015 175.894 175.900 0.016 0.000 1.055 1194 Y CA -0.713 57.448 58.100 0.102 0.000 1.143 1194 Y CB 1.384 39.909 38.460 0.109 0.000 1.193 1194 Y HN 0.494 nan 8.280 nan 0.000 0.477 1195 D N 3.331 123.855 120.400 0.206 0.000 2.386 1195 D HA 0.474 5.115 4.640 0.000 0.000 0.247 1195 D C -1.685 174.615 176.300 -0.000 0.000 1.336 1195 D CA -0.088 53.985 54.000 0.122 0.000 0.976 1195 D CB 1.428 42.306 40.800 0.131 0.000 1.257 1195 D HN 0.362 nan 8.370 nan 0.000 0.570 1196 V N 2.947 122.787 119.914 -0.124 0.000 3.155 1196 V HA 0.578 4.699 4.120 0.000 0.000 0.272 1196 V C -1.667 174.223 176.094 -0.340 0.000 1.639 1196 V CA -0.628 61.513 62.300 -0.266 0.000 1.006 1196 V CB 2.097 33.670 31.823 -0.417 0.000 1.244 1196 V HN 0.361 nan 8.190 nan 0.000 0.458 1197 V N 2.238 121.980 119.914 -0.287 0.000 2.638 1197 V HA 1.078 5.198 4.120 0.000 0.000 0.306 1197 V C -0.155 175.853 176.094 -0.143 0.000 1.052 1197 V CA -0.044 62.113 62.300 -0.238 0.000 0.885 1197 V CB 1.152 32.863 31.823 -0.186 0.000 0.999 1197 V HN 1.907 nan 8.190 nan 0.000 0.424 1198 A N 3.571 126.351 122.820 -0.067 0.000 2.423 1198 A HA 0.901 5.221 4.320 0.000 0.000 0.304 1198 A C -1.593 176.045 177.584 0.089 0.000 1.104 1198 A CA -0.767 51.298 52.037 0.046 0.000 0.757 1198 A CB 1.984 21.088 19.000 0.173 0.000 1.313 1198 A HN 1.534 nan 8.150 nan 0.000 0.423 1199 Y N 1.714 121.984 120.300 -0.050 0.000 2.475 1199 Y HA 0.474 5.024 4.550 0.000 0.000 0.343 1199 Y C -0.715 175.123 175.900 -0.103 0.000 1.068 1199 Y CA -0.767 57.254 58.100 -0.131 0.000 1.307 1199 Y CB 1.431 39.801 38.460 -0.151 0.000 1.097 1199 Y HN 0.790 nan 8.280 nan 0.000 0.530 1200 V N 2.186 121.944 119.914 -0.259 0.000 2.513 1200 V HA 0.784 4.904 4.120 0.000 0.000 0.299 1200 V C -0.795 175.131 176.094 -0.281 0.000 1.035 1200 V CA -0.487 61.729 62.300 -0.140 0.000 0.889 1200 V CB 1.641 33.458 31.823 -0.011 0.000 0.988 1200 V HN 0.639 nan 8.190 nan 0.000 0.440 1201 D N 1.579 121.878 120.400 -0.167 0.000 2.497 1201 D HA 0.555 5.195 4.640 0.000 0.000 0.243 1201 D C 0.135 176.412 176.300 -0.038 0.000 1.039 1201 D CA -0.536 53.367 54.000 -0.162 0.000 1.052 1201 D CB 1.439 42.155 40.800 -0.139 0.000 1.344 1201 D HN 0.885 nan 8.370 nan 0.000 0.553 1202 S N -2.194 113.494 115.700 -0.020 0.000 3.672 1202 S HA -0.036 4.434 4.470 0.000 0.000 0.319 1202 S C -0.017 174.620 174.600 0.061 0.000 1.151 1202 S CA 0.635 58.848 58.200 0.021 0.000 0.911 1202 S CB -2.396 60.811 63.200 0.012 0.000 0.939 1202 S HN 1.323 nan 8.310 nan 0.000 0.524 1203 V N -1.049 118.930 119.914 0.109 0.000 2.789 1203 V HA 0.794 4.914 4.120 0.000 0.000 0.311 1203 V C -0.237 176.039 176.094 0.303 0.000 1.073 1203 V CA -1.089 61.314 62.300 0.171 0.000 0.921 1203 V CB 2.077 34.006 31.823 0.176 0.000 1.009 1203 V HN 0.419 nan 8.190 nan 0.000 0.426 1204 Q N 3.276 123.201 119.800 0.209 0.000 2.243 1204 Q HA 0.499 4.839 4.340 0.000 0.000 0.252 1204 Q C -0.488 175.537 176.000 0.042 0.000 0.909 1204 Q CA -0.617 55.298 55.803 0.186 0.000 0.922 1204 Q CB 1.679 30.465 28.738 0.081 0.000 1.215 1204 Q HN 0.793 nan 8.270 nan 0.000 0.427 1205 F N 2.277 121.945 119.950 -0.469 0.000 2.628 1205 F HA -0.002 4.525 4.527 0.000 0.000 0.346 1205 F C -0.012 175.477 175.800 -0.518 0.000 1.188 1205 F CA 0.858 58.406 58.000 -0.754 0.000 1.376 1205 F CB 0.658 38.970 39.000 -1.148 0.000 1.104 1205 F HN 0.886 nan 8.300 nan 0.000 0.616 1206 D N 2.632 122.044 120.400 -1.646 0.000 3.250 1206 D HA 0.205 4.845 4.640 0.000 0.000 0.252 1206 D C 0.843 176.116 176.300 -1.711 0.000 1.342 1206 D CA 0.421 53.595 54.000 -1.377 0.000 0.807 1206 D CB -0.241 39.989 40.800 -0.949 0.000 1.449 1206 D HN 0.627 nan 8.370 nan 0.000 0.610 1207 G N 1.009 108.823 108.800 -1.643 0.000 2.503 1207 G HA2 -0.356 3.604 3.960 0.000 0.000 0.221 1207 G HA3 -0.356 3.604 3.960 0.000 0.000 0.221 1207 G C 1.204 175.864 174.900 -0.399 0.000 1.131 1207 G CA 1.127 45.743 45.100 -0.807 0.000 0.756 1207 G HN 0.546 nan 8.290 nan 0.000 0.572 1208 E N -0.017 119.957 120.200 -0.377 0.000 2.086 1208 E HA -0.342 4.008 4.350 0.000 0.000 0.205 1208 E C 2.329 178.827 176.600 -0.170 0.000 1.027 1208 E CA 1.812 58.085 56.400 -0.212 0.000 0.830 1208 E CB -0.274 29.302 29.700 -0.208 0.000 0.751 1208 E HN 0.675 nan 8.360 nan 0.000 0.456 1209 Q N -1.264 118.368 119.800 -0.280 0.000 2.269 1209 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 1209 Q C 1.823 177.828 176.000 0.008 0.000 0.946 1209 Q CA 0.485 56.202 55.803 -0.144 0.000 0.877 1209 Q CB 0.069 28.690 28.738 -0.195 0.000 0.963 1209 Q HN 0.267 nan 8.270 nan 0.000 0.472 1210 F N 1.337 121.095 119.950 -0.321 0.000 2.187 1210 F HA -0.014 4.513 4.527 0.000 0.000 0.295 1210 F C 2.228 177.969 175.800 -0.098 0.000 1.091 1210 F CA 1.133 58.843 58.000 -0.484 0.000 1.308 1210 F CB -0.772 37.873 39.000 -0.591 0.000 1.030 1210 F HN 0.252 nan 8.300 nan 0.000 0.487 1211 E N 0.511 120.834 120.200 0.205 0.000 2.153 1211 E HA -0.242 4.108 4.350 0.000 0.000 0.194 1211 E C 2.155 178.913 176.600 0.263 0.000 0.988 1211 E CA 1.239 57.818 56.400 0.298 0.000 0.811 1211 E CB -0.104 29.737 29.700 0.235 0.000 0.746 1211 E HN 0.535 nan 8.360 nan 0.000 0.466 1212 E N -0.413 119.893 120.200 0.176 0.000 2.031 1212 E HA -0.218 4.132 4.350 0.000 0.000 0.193 1212 E C 1.876 178.613 176.600 0.228 0.000 0.994 1212 E CA 1.141 57.627 56.400 0.144 0.000 0.800 1212 E CB -0.263 29.486 29.700 0.082 0.000 0.752 1212 E HN 0.282 nan 8.360 nan 0.000 0.447 1213 F N 1.088 121.140 119.950 0.170 0.000 2.075 1213 F HA -0.170 4.357 4.527 0.000 0.000 0.297 1213 F C 2.267 178.256 175.800 0.315 0.000 1.113 1213 F CA 1.190 59.341 58.000 0.252 0.000 1.218 1213 F CB -0.573 38.608 39.000 0.301 0.000 0.984 1213 F HN -0.082 nan 8.300 nan 0.000 0.472 1214 V N -0.275 120.045 119.914 0.677 0.000 2.407 1214 V HA -0.315 3.805 4.120 0.000 0.000 0.248 1214 V C 2.293 178.678 176.094 0.485 0.000 1.055 1214 V CA 1.958 64.604 62.300 0.577 0.000 1.049 1214 V CB -0.805 31.327 31.823 0.515 0.000 0.662 1214 V HN 0.311 nan 8.190 nan 0.000 0.455 1215 Q N 1.112 121.166 119.800 0.424 0.000 2.061 1215 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 1215 Q C 2.042 178.155 176.000 0.189 0.000 0.984 1215 Q CA 1.983 57.934 55.803 0.247 0.000 0.846 1215 Q CB -0.326 28.474 28.738 0.102 0.000 0.902 1215 Q HN 0.760 nan 8.270 nan 0.000 0.421 1216 S N -0.756 115.064 115.700 0.199 0.000 2.840 1216 S HA 0.188 4.658 4.470 0.000 0.000 0.235 1216 S C 0.007 174.728 174.600 0.201 0.000 0.968 1216 S CA -0.396 57.892 58.200 0.147 0.000 1.026 1216 S CB -0.409 62.841 63.200 0.083 0.000 0.788 1216 S HN 0.228 nan 8.310 nan 0.000 0.487 1217 L N 1.914 123.287 121.223 0.250 0.000 2.282 1217 L HA 0.496 4.836 4.340 0.000 0.000 0.288 1217 L C -0.253 176.709 176.870 0.154 0.000 1.033 1217 L CA -0.789 54.201 54.840 0.251 0.000 0.807 1217 L CB 1.302 43.548 42.059 0.313 0.000 1.209 1217 L HN 0.258 nan 8.230 nan 0.000 0.423 1218 I N 5.166 125.799 120.570 0.105 0.000 2.307 1218 I HA 0.252 4.422 4.170 0.000 0.000 0.287 1218 I C 0.397 176.511 176.117 -0.005 0.000 1.054 1218 I CA -0.268 61.054 61.300 0.037 0.000 1.218 1218 I CB 1.087 39.089 38.000 0.003 0.000 1.398 1218 I HN 0.465 nan 8.210 nan 0.000 0.475 1219 L N 7.726 128.941 121.223 -0.014 0.000 2.473 1219 L HA 0.237 4.577 4.340 0.000 0.000 0.268 1219 L C -1.859 174.859 176.870 -0.253 0.000 1.215 1219 L CA -1.448 53.333 54.840 -0.097 0.000 0.823 1219 L CB -0.070 41.977 42.059 -0.020 0.000 1.099 1219 L HN 0.288 nan 8.230 nan 0.000 0.483 1220 P HA 0.087 nan 4.420 nan 0.000 0.274 1220 P C -0.797 176.121 177.300 -0.636 0.000 1.231 1220 P CA -0.174 62.479 63.100 -0.746 0.000 0.790 1220 P CB 0.971 31.814 31.700 -1.428 0.000 0.951 1221 S N 0.241 115.639 115.700 -0.502 0.000 2.554 1221 S HA 0.263 4.733 4.470 0.000 0.000 0.278 1221 S C 0.998 175.201 174.600 -0.661 0.000 1.242 1221 S CA -0.293 57.631 58.200 -0.459 0.000 1.051 1221 S CB 0.106 63.064 63.200 -0.403 0.000 0.986 1221 S HN 0.460 nan 8.310 nan 0.000 0.502 1222 S N 3.222 118.689 115.700 -0.390 0.000 2.577 1222 S HA 0.235 4.706 4.470 0.000 0.000 0.219 1222 S C -0.053 174.317 174.600 -0.383 0.000 0.962 1222 S CA -0.382 57.624 58.200 -0.323 0.000 0.921 1222 S CB -0.805 62.391 63.200 -0.007 0.000 0.789 1222 S HN 0.772 nan 8.310 nan 0.000 0.497 1223 F N 0.877 120.781 119.950 -0.078 0.000 2.797 1223 F HA -0.126 4.401 4.527 0.000 0.000 0.273 1223 F C 0.131 175.822 175.800 -0.181 0.000 1.020 1223 F CA 0.410 58.346 58.000 -0.107 0.000 0.961 1223 F CB -2.198 36.750 39.000 -0.087 0.000 1.020 1223 F HN 0.327 nan 8.300 nan 0.000 0.840 1224 K N 0.223 120.566 120.400 -0.094 0.000 2.651 1224 K HA 0.253 4.573 4.320 0.000 0.000 0.259 1224 K C 0.515 177.052 176.600 -0.104 0.000 1.017 1224 K CA -0.834 55.346 56.287 -0.178 0.000 0.897 1224 K CB 1.353 33.580 32.500 -0.456 0.000 1.262 1224 K HN -0.068 nan 8.250 nan 0.000 0.460 1225 N N 0.594 119.258 118.700 -0.060 0.000 2.096 1225 N HA -0.223 4.517 4.740 0.000 0.000 0.195 1225 N C 1.476 176.976 175.510 -0.016 0.000 1.017 1225 N CA 2.185 55.218 53.050 -0.028 0.000 0.870 1225 N CB -0.124 38.350 38.487 -0.022 0.000 1.024 1225 N HN 0.603 nan 8.380 nan 0.000 0.434 1226 S N 0.185 115.871 115.700 -0.025 0.000 2.595 1226 S HA -0.128 4.342 4.470 0.000 0.000 0.235 1226 S C 0.538 175.181 174.600 0.072 0.000 0.974 1226 S CA 0.002 58.214 58.200 0.021 0.000 0.942 1226 S CB -0.717 62.499 63.200 0.027 0.000 0.766 1226 S HN 0.555 nan 8.310 nan 0.000 0.536 1227 E N 1.779 122.010 120.200 0.052 0.000 2.376 1227 E HA 0.192 4.542 4.350 0.000 0.000 0.266 1227 E C -0.734 175.935 176.600 0.116 0.000 1.009 1227 E CA -0.135 56.352 56.400 0.144 0.000 0.902 1227 E CB 0.415 30.176 29.700 0.100 0.000 0.972 1227 E HN 0.343 nan 8.360 nan 0.000 0.439 1228 K N 2.601 123.088 120.400 0.144 0.000 2.375 1228 K HA 0.430 4.750 4.320 0.000 0.000 0.249 1228 K C -1.326 175.334 176.600 0.102 0.000 0.942 1228 K CA -1.067 55.277 56.287 0.096 0.000 0.806 1228 K CB 2.577 35.126 32.500 0.081 0.000 1.227 1228 K HN 0.315 nan 8.250 nan 0.000 0.430 1229 V N 4.192 124.150 119.914 0.073 0.000 2.284 1229 V HA 0.195 4.315 4.120 0.000 0.000 0.274 1229 V C -0.785 175.337 176.094 0.047 0.000 1.023 1229 V CA -0.885 61.463 62.300 0.080 0.000 0.808 1229 V CB 0.228 32.097 31.823 0.077 0.000 1.035 1229 V HN 0.486 nan 8.190 nan 0.000 0.445 1230 L N 3.500 124.733 121.223 0.018 0.000 2.399 1230 L HA 0.598 4.938 4.340 0.000 0.000 0.266 1230 L C -0.400 176.379 176.870 -0.152 0.000 1.114 1230 L CA -0.611 54.167 54.840 -0.103 0.000 0.804 1230 L CB -0.113 41.814 42.059 -0.219 0.000 1.146 1230 L HN 0.563 nan 8.230 nan 0.000 0.451 1231 Y N 1.057 121.142 120.300 -0.358 0.000 2.387 1231 Y HA 0.652 5.202 4.550 0.000 0.000 0.336 1231 Y C -1.275 174.292 175.900 -0.555 0.000 1.067 1231 Y CA -0.769 57.145 58.100 -0.310 0.000 1.114 1231 Y CB 1.189 39.577 38.460 -0.120 0.000 1.208 1231 Y HN 0.498 nan 8.280 nan 0.000 0.458 1232 Y N 3.288 123.096 120.300 -0.819 0.000 2.509 1232 Y HA 0.395 4.946 4.550 0.000 0.000 0.341 1232 Y C -0.195 175.308 175.900 -0.661 0.000 1.038 1232 Y CA -1.033 56.649 58.100 -0.696 0.000 1.089 1232 Y CB 1.755 39.624 38.460 -0.986 0.000 1.241 1232 Y HN 0.632 nan 8.280 nan 0.000 0.468 1233 N N 2.199 120.890 118.700 -0.016 0.000 2.732 1233 N HA 0.130 4.870 4.740 0.000 0.000 0.235 1233 N C -1.619 173.977 175.510 0.143 0.000 1.466 1233 N CA -0.231 52.870 53.050 0.084 0.000 0.751 1233 N CB 0.646 39.243 38.487 0.183 0.000 1.317 1233 N HN 0.805 nan 8.380 nan 0.000 0.525 1234 E N 0.341 120.632 120.200 0.151 0.000 2.242 1234 E HA 0.647 4.997 4.350 0.000 0.000 0.275 1234 E C -0.296 176.345 176.600 0.068 0.000 1.002 1234 E CA -0.663 55.806 56.400 0.114 0.000 0.841 1234 E CB 1.566 31.330 29.700 0.107 0.000 1.109 1234 E HN 0.365 nan 8.360 nan 0.000 0.394 1235 A N 2.434 125.280 122.820 0.042 0.000 3.064 1235 A HA 0.251 4.571 4.320 0.000 0.000 0.339 1235 A C 0.133 177.713 177.584 -0.008 0.000 1.078 1235 A CA -0.498 51.545 52.037 0.010 0.000 0.869 1235 A CB 0.520 19.536 19.000 0.028 0.000 1.067 1235 A HN 0.468 nan 8.150 nan 0.000 0.480 1236 S N 0.949 116.632 115.700 -0.029 0.000 2.611 1236 S HA 0.008 4.478 4.470 0.000 0.000 0.252 1236 S C 1.792 176.371 174.600 -0.035 0.000 1.369 1236 S CA 0.723 58.900 58.200 -0.039 0.000 0.975 1236 S CB 0.361 63.520 63.200 -0.069 0.000 0.937 1236 S HN 0.744 nan 8.310 nan 0.000 0.584 1237 K N 1.416 121.794 120.400 -0.037 0.000 1.969 1237 K HA -0.105 4.215 4.320 0.000 0.000 0.216 1237 K C 0.812 177.393 176.600 -0.032 0.000 1.048 1237 K CA 1.696 57.965 56.287 -0.030 0.000 0.948 1237 K CB -0.519 31.961 32.500 -0.033 0.000 0.726 1237 K HN 0.519 nan 8.250 nan 0.000 0.442 1238 N N 0.765 119.437 118.700 -0.047 0.000 2.204 1238 N HA 0.171 4.911 4.740 0.000 0.000 0.219 1238 N C -0.691 174.779 175.510 -0.067 0.000 1.151 1238 N CA 0.123 53.144 53.050 -0.048 0.000 0.867 1238 N CB 0.997 39.450 38.487 -0.055 0.000 1.043 1238 N HN 0.186 nan 8.380 nan 0.000 0.516 1239 K N -0.300 120.054 120.400 -0.077 0.000 2.439 1239 K HA 0.552 4.872 4.320 0.000 0.000 0.260 1239 K C -0.903 175.636 176.600 -0.101 0.000 1.032 1239 K CA -0.708 55.519 56.287 -0.101 0.000 0.882 1239 K CB 1.988 34.396 32.500 -0.153 0.000 1.420 1239 K HN -0.032 nan 8.250 nan 0.000 0.455 1240 S N 0.557 116.176 115.700 -0.135 0.000 2.653 1240 S HA 0.567 5.037 4.470 0.000 0.000 0.268 1240 S C -1.123 173.427 174.600 -0.084 0.000 1.153 1240 S CA -0.968 57.129 58.200 -0.172 0.000 1.036 1240 S CB 0.349 63.260 63.200 -0.482 0.000 1.103 1240 S HN 0.400 nan 8.310 nan 0.000 0.466 1241 M N 3.353 122.973 119.600 0.033 0.000 2.364 1241 M HA 0.611 5.091 4.480 0.000 0.000 0.334 1241 M C -0.883 175.600 176.300 0.306 0.000 1.107 1241 M CA -0.334 55.053 55.300 0.144 0.000 0.988 1241 M CB 1.750 34.394 32.600 0.073 0.000 1.673 1241 M HN 0.644 nan 8.290 nan 0.000 0.441 1242 I N 4.478 125.279 120.570 0.385 0.000 2.493 1242 I HA 0.468 4.638 4.170 0.000 0.000 0.279 1242 I C -1.385 174.958 176.117 0.377 0.000 1.045 1242 I CA -0.695 60.772 61.300 0.277 0.000 1.106 1242 I CB 0.599 38.813 38.000 0.358 0.000 1.216 1242 I HN 0.746 nan 8.210 nan 0.000 0.459 1243 Y N 4.067 124.377 120.300 0.016 0.000 2.725 1243 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 1243 Y C -1.698 174.276 175.900 0.122 0.000 1.242 1243 Y CA -1.517 56.663 58.100 0.134 0.000 1.059 1243 Y CB 1.348 39.924 38.460 0.193 0.000 1.306 1243 Y HN 0.132 nan 8.280 nan 0.000 0.454 1244 K N 1.342 121.896 120.400 0.257 0.000 2.324 1244 K HA 0.875 5.195 4.320 0.000 0.000 0.253 1244 K C -1.224 175.574 176.600 0.330 0.000 0.932 1244 K CA -0.906 55.498 56.287 0.195 0.000 0.799 1244 K CB 2.416 35.052 32.500 0.227 0.000 1.154 1244 K HN 0.975 nan 8.250 nan 0.000 0.425 1245 A N 2.838 125.840 122.820 0.304 0.000 2.430 1245 A HA 0.655 4.975 4.320 0.000 0.000 0.300 1245 A C -1.416 176.316 177.584 0.246 0.000 1.124 1245 A CA -0.794 51.444 52.037 0.335 0.000 0.766 1245 A CB 1.250 20.497 19.000 0.413 0.000 1.328 1245 A HN 0.711 nan 8.150 nan 0.000 0.424 1246 L N 1.495 122.863 121.223 0.241 0.000 2.324 1246 L HA 0.446 4.786 4.340 0.000 0.000 0.274 1246 L C -0.562 176.394 176.870 0.143 0.000 1.012 1246 L CA -0.129 54.843 54.840 0.220 0.000 0.859 1246 L CB 0.705 42.945 42.059 0.301 0.000 1.224 1246 L HN 0.862 nan 8.230 nan 0.000 0.429 1247 E N 4.597 124.867 120.200 0.117 0.000 2.222 1247 E HA 0.618 4.968 4.350 0.000 0.000 0.272 1247 E C -1.518 175.146 176.600 0.107 0.000 0.982 1247 E CA -0.590 55.814 56.400 0.007 0.000 0.842 1247 E CB 2.135 31.880 29.700 0.075 0.000 1.144 1247 E HN 0.425 nan 8.360 nan 0.000 0.397 1248 F N -2.172 117.855 119.950 0.129 0.000 2.680 1248 F HA 0.273 4.800 4.527 0.000 0.000 0.315 1248 F C -0.749 175.118 175.800 0.113 0.000 1.099 1248 F CA -1.035 57.004 58.000 0.065 0.000 1.033 1248 F CB 0.584 39.565 39.000 -0.032 0.000 1.285 1248 F HN 0.196 nan 8.300 nan 0.000 0.457 1249 T N 1.934 116.692 114.554 0.340 0.000 2.904 1249 T HA 0.701 5.051 4.350 0.000 0.000 0.290 1249 T C -0.180 174.722 174.700 0.338 0.000 1.018 1249 T CA 0.523 62.816 62.100 0.322 0.000 1.075 1249 T CB 0.787 69.778 68.868 0.206 0.000 0.986 1249 T HN 1.084 nan 8.240 nan 0.000 0.523 1250 T N 1.129 115.912 114.554 0.381 0.000 2.901 1250 T HA 0.642 4.993 4.350 0.000 0.000 0.293 1250 T C -0.768 174.065 174.700 0.221 0.000 1.084 1250 T CA -1.043 61.247 62.100 0.316 0.000 1.008 1250 T CB 1.741 70.896 68.868 0.479 0.000 1.170 1250 T HN 0.558 nan 8.240 nan 0.000 0.509 1251 E N 0.800 121.088 120.200 0.146 0.000 2.232 1251 E HA 0.542 4.892 4.350 0.000 0.000 0.264 1251 E C 0.256 176.911 176.600 0.091 0.000 0.973 1251 E CA -1.010 55.418 56.400 0.046 0.000 0.849 1251 E CB 1.602 31.316 29.700 0.023 0.000 1.198 1251 E HN 0.855 nan 8.360 nan 0.000 0.407 1252 S N -0.065 115.642 115.700 0.012 0.000 2.587 1252 S HA -0.036 4.434 4.470 0.000 0.000 0.260 1252 S C 0.885 175.531 174.600 0.076 0.000 1.353 1252 S CA -0.209 58.061 58.200 0.116 0.000 0.995 1252 S CB 1.288 64.535 63.200 0.079 0.000 0.912 1252 S HN 0.463 nan 8.310 nan 0.000 0.568 1253 S N -0.259 115.470 115.700 0.048 0.000 2.540 1253 S HA 0.268 4.738 4.470 0.000 0.000 0.218 1253 S C 0.040 174.398 174.600 -0.403 0.000 0.977 1253 S CA -0.529 57.517 58.200 -0.257 0.000 0.918 1253 S CB -0.460 62.454 63.200 -0.476 0.000 0.806 1253 S HN 0.784 nan 8.310 nan 0.000 0.496 1254 W N -0.234 121.103 121.300 0.063 0.000 4.481 1254 W HA 0.394 5.054 4.660 0.000 0.000 0.555 1254 W C 1.634 178.172 176.519 0.032 0.000 3.468 1254 W CA -0.024 57.347 57.345 0.043 0.000 1.136 1254 W CB -0.572 28.912 29.460 0.040 0.000 2.118 1254 W HN 0.127 nan 8.180 nan 0.000 0.350 1255 G N 1.337 110.332 108.800 0.324 0.000 2.434 1255 G HA2 -0.101 3.859 3.960 0.000 0.000 0.150 1255 G HA3 -0.101 3.859 3.960 0.000 0.000 0.150 1255 G C 0.209 175.176 174.900 0.111 0.000 1.744 1255 G CA 0.556 45.755 45.100 0.164 0.000 0.973 1255 G HN 0.100 nan 8.290 nan 0.000 0.397 1256 K N -0.041 120.406 120.400 0.079 0.000 2.599 1256 K HA -0.073 4.248 4.320 0.000 0.000 0.275 1256 K C 0.559 177.174 176.600 0.024 0.000 0.983 1256 K CA 0.992 57.305 56.287 0.044 0.000 1.076 1256 K CB 0.241 32.762 32.500 0.034 0.000 0.822 1256 K HN 0.202 nan 8.250 nan 0.000 0.485 1257 S N 3.231 118.932 115.700 0.001 0.000 3.983 1257 S HA 0.036 4.506 4.470 0.000 0.000 0.194 1257 S C -0.523 174.035 174.600 -0.071 0.000 1.464 1257 S CA -0.505 57.682 58.200 -0.022 0.000 1.021 1257 S CB -0.617 62.577 63.200 -0.010 0.000 1.424 1257 S HN 0.565 nan 8.310 nan 0.000 0.473 1258 E N 3.394 123.517 120.200 -0.128 0.000 2.167 1258 E HA 0.205 4.555 4.350 0.000 0.000 0.284 1258 E C 0.081 176.374 176.600 -0.512 0.000 1.016 1258 E CA -0.841 55.406 56.400 -0.255 0.000 0.817 1258 E CB 0.487 30.045 29.700 -0.237 0.000 1.080 1258 E HN 0.382 nan 8.360 nan 0.000 0.397 1259 K N 3.505 123.680 120.400 -0.375 0.000 2.087 1259 K HA 0.191 4.512 4.320 0.000 0.000 0.255 1259 K C -1.335 175.056 176.600 -0.348 0.000 0.988 1259 K CA -0.408 55.698 56.287 -0.302 0.000 0.915 1259 K CB 0.667 33.133 32.500 -0.057 0.000 1.043 1259 K HN 0.378 nan 8.250 nan 0.000 0.457 1260 Y N 0.558 121.010 120.300 0.253 0.000 2.329 1260 Y HA 0.258 4.808 4.550 0.000 0.000 0.328 1260 Y C -0.519 175.682 175.900 0.500 0.000 0.992 1260 Y CA -1.219 57.108 58.100 0.379 0.000 1.151 1260 Y CB 1.605 40.317 38.460 0.421 0.000 1.150 1260 Y HN 0.508 nan 8.280 nan 0.000 0.450 1261 N N 3.383 122.383 118.700 0.501 0.000 2.482 1261 N HA 0.035 4.775 4.740 0.000 0.000 0.242 1261 N C -0.546 175.065 175.510 0.167 0.000 1.100 1261 N CA -0.233 53.004 53.050 0.312 0.000 0.946 1261 N CB 0.402 39.004 38.487 0.191 0.000 1.227 1261 N HN 0.551 nan 8.380 nan 0.000 0.508 1262 W N 1.573 122.729 121.300 -0.240 0.000 1.902 1262 W HA 0.265 4.925 4.660 0.000 0.000 0.360 1262 W C 0.917 177.166 176.519 -0.449 0.000 1.414 1262 W CA -0.094 56.913 57.345 -0.565 0.000 1.457 1262 W CB 0.291 29.169 29.460 -0.969 0.000 1.279 1262 W HN 0.291 nan 8.180 nan 0.000 0.665 1263 K N 1.669 121.954 120.400 -0.192 0.000 2.589 1263 K HA 0.309 4.629 4.320 0.000 0.000 0.298 1263 K C -1.396 175.160 176.600 -0.074 0.000 1.136 1263 K CA -0.260 55.976 56.287 -0.085 0.000 1.020 1263 K CB 0.131 32.600 32.500 -0.052 0.000 1.345 1263 K HN 0.474 nan 8.250 nan 0.000 0.478 1264 I N -0.657 119.922 120.570 0.016 0.000 3.264 1264 I HA 0.619 4.789 4.170 0.000 0.000 0.315 1264 I C -0.458 175.765 176.117 0.176 0.000 1.154 1264 I CA -1.048 60.256 61.300 0.007 0.000 0.962 1264 I CB 1.270 39.243 38.000 -0.045 0.000 1.265 1264 I HN 0.607 nan 8.210 nan 0.000 0.463 1265 F N 0.775 120.779 119.950 0.089 0.000 3.090 1265 F HA -0.215 4.312 4.527 0.000 0.000 0.282 1265 F C 0.631 176.496 175.800 0.108 0.000 0.923 1265 F CA -0.043 58.006 58.000 0.082 0.000 0.977 1265 F CB -2.180 36.859 39.000 0.065 0.000 0.954 1265 F HN 0.534 nan 8.300 nan 0.000 0.695 1266 C N 2.257 121.713 119.300 0.260 0.000 2.648 1266 C HA 0.227 4.687 4.460 0.000 0.000 0.406 1266 C C 0.900 176.032 174.990 0.236 0.000 1.406 1266 C CA -0.432 58.772 59.018 0.310 0.000 1.610 1266 C CB -0.866 27.017 27.740 0.239 0.000 2.451 1266 C HN 0.368 nan 8.230 nan 0.000 0.608 1267 N N 1.746 120.607 118.700 0.268 0.000 2.238 1267 N HA 0.732 5.473 4.740 0.000 0.000 0.302 1267 N C 0.175 175.825 175.510 0.234 0.000 1.072 1267 N CA 0.138 53.252 53.050 0.107 0.000 0.792 1267 N CB 2.427 40.956 38.487 0.070 0.000 1.425 1267 N HN 0.909 nan 8.380 nan 0.000 0.478 1268 G N 0.352 109.209 108.800 0.095 0.000 2.439 1268 G HA2 0.193 4.153 3.960 0.000 0.000 0.186 1268 G HA3 0.193 4.153 3.960 0.000 0.000 0.186 1268 G C -2.133 172.756 174.900 -0.018 0.000 1.260 1268 G CA -0.659 44.571 45.100 0.217 0.000 1.020 1268 G HN 0.292 nan 8.290 nan 0.000 0.470 1269 F N 0.573 120.635 119.950 0.187 0.000 2.529 1269 F HA 0.789 5.316 4.527 0.000 0.000 0.320 1269 F C 0.259 176.082 175.800 0.039 0.000 1.118 1269 F CA -0.930 57.105 58.000 0.058 0.000 0.915 1269 F CB 2.090 40.843 39.000 -0.411 0.000 1.161 1269 F HN 0.323 nan 8.300 nan 0.000 0.445 1270 I N 3.364 123.974 120.570 0.066 0.000 2.406 1270 I HA 0.320 4.490 4.170 0.000 0.000 0.290 1270 I C -1.428 174.753 176.117 0.107 0.000 0.999 1270 I CA -0.979 60.233 61.300 -0.147 0.000 1.124 1270 I CB 2.000 39.581 38.000 -0.697 0.000 1.289 1270 I HN 0.555 nan 8.210 nan 0.000 0.441 1271 Y N 5.121 125.382 120.300 -0.065 0.000 2.393 1271 Y HA 0.329 4.879 4.550 0.000 0.000 0.341 1271 Y C -0.420 175.422 175.900 -0.098 0.000 0.988 1271 Y CA -0.612 57.480 58.100 -0.013 0.000 1.078 1271 Y CB 1.586 39.962 38.460 -0.141 0.000 1.203 1271 Y HN 0.448 nan 8.280 nan 0.000 0.453 1272 D N 5.834 125.951 120.400 -0.471 0.000 2.456 1272 D HA 0.157 4.797 4.640 0.000 0.000 0.219 1272 D C 0.489 176.596 176.300 -0.321 0.000 1.126 1272 D CA 0.029 53.849 54.000 -0.300 0.000 0.890 1272 D CB 0.953 41.656 40.800 -0.162 0.000 1.025 1272 D HN 0.754 nan 8.370 nan 0.000 0.511 1273 K N 2.316 122.689 120.400 -0.044 0.000 2.107 1273 K HA -0.253 4.067 4.320 0.000 0.000 0.211 1273 K C 1.924 178.545 176.600 0.034 0.000 1.049 1273 K CA 1.718 58.066 56.287 0.102 0.000 0.927 1273 K CB 0.186 32.727 32.500 0.068 0.000 0.714 1273 K HN 0.471 nan 8.250 nan 0.000 0.452 1274 K N -0.159 120.226 120.400 -0.025 0.000 1.995 1274 K HA -0.002 4.318 4.320 0.000 0.000 0.207 1274 K C 2.301 178.878 176.600 -0.038 0.000 1.041 1274 K CA 1.511 57.787 56.287 -0.019 0.000 0.942 1274 K CB -0.565 31.922 32.500 -0.022 0.000 0.731 1274 K HN -0.118 nan 8.250 nan 0.000 0.439 1275 S N 0.518 116.177 115.700 -0.068 0.000 2.469 1275 S HA -0.078 4.392 4.470 0.000 0.000 0.238 1275 S C 0.020 174.551 174.600 -0.115 0.000 0.998 1275 S CA 0.813 58.973 58.200 -0.068 0.000 0.957 1275 S CB -0.443 62.732 63.200 -0.041 0.000 0.764 1275 S HN 0.332 nan 8.310 nan 0.000 0.514 1276 K N -0.049 120.232 120.400 -0.198 0.000 3.096 1276 K HA -0.120 4.200 4.320 0.000 0.000 0.266 1276 K C -0.731 175.690 176.600 -0.299 0.000 1.043 1276 K CA 0.534 56.693 56.287 -0.214 0.000 0.758 1276 K CB -2.705 29.785 32.500 -0.017 0.000 1.260 1276 K HN 0.355 nan 8.250 nan 0.000 0.481 1277 V N 0.430 120.063 119.914 -0.468 0.000 2.815 1277 V HA 0.595 4.715 4.120 0.000 0.000 0.314 1277 V C -0.032 175.821 176.094 -0.401 0.000 1.064 1277 V CA -1.122 60.916 62.300 -0.437 0.000 0.952 1277 V CB 2.227 33.756 31.823 -0.491 0.000 1.020 1277 V HN 0.254 nan 8.190 nan 0.000 0.439 1278 L N 3.917 124.954 121.223 -0.311 0.000 2.349 1278 L HA 0.625 4.965 4.340 0.000 0.000 0.278 1278 L C -1.567 175.226 176.870 -0.128 0.000 0.996 1278 L CA -0.102 54.770 54.840 0.053 0.000 0.825 1278 L CB 1.253 43.483 42.059 0.285 0.000 1.243 1278 L HN 0.547 nan 8.230 nan 0.000 0.412 1279 Y N 4.758 125.024 120.300 -0.057 0.000 2.369 1279 Y HA 0.597 5.147 4.550 0.000 0.000 0.337 1279 Y C -0.104 175.903 175.900 0.179 0.000 0.961 1279 Y CA -1.092 57.022 58.100 0.024 0.000 1.186 1279 Y CB 1.398 39.859 38.460 0.001 0.000 1.139 1279 Y HN 0.248 nan 8.280 nan 0.000 0.494 1280 V N 3.975 124.005 119.914 0.194 0.000 2.483 1280 V HA 0.547 4.667 4.120 0.000 0.000 0.295 1280 V C -0.439 175.456 176.094 -0.331 0.000 1.035 1280 V CA -0.990 61.239 62.300 -0.118 0.000 0.896 1280 V CB 1.808 33.456 31.823 -0.291 0.000 0.986 1280 V HN 0.562 nan 8.190 nan 0.000 0.447 1281 K N 4.992 124.957 120.400 -0.725 0.000 2.613 1281 K HA 0.613 4.933 4.320 0.000 0.000 0.248 1281 K C -1.552 174.659 176.600 -0.648 0.000 0.959 1281 K CA -0.219 55.482 56.287 -0.977 0.000 0.855 1281 K CB 0.959 32.199 32.500 -2.101 0.000 1.143 1281 K HN 0.612 nan 8.250 nan 0.000 0.437 1282 L N 4.788 125.734 121.223 -0.463 0.000 2.470 1282 L HA 0.319 4.659 4.340 0.000 0.000 0.253 1282 L C -0.964 175.858 176.870 -0.081 0.000 1.163 1282 L CA -0.903 53.777 54.840 -0.267 0.000 0.932 1282 L CB 0.812 42.639 42.059 -0.386 0.000 1.213 1282 L HN 0.658 nan 8.230 nan 0.000 0.485 1283 H N 3.428 122.411 119.070 -0.145 0.000 2.724 1283 H HA 0.278 4.834 4.556 0.000 0.000 0.278 1283 H C 0.271 175.603 175.328 0.006 0.000 1.159 1283 H CA -0.211 55.797 56.048 -0.066 0.000 1.254 1283 H CB 0.279 30.001 29.762 -0.066 0.000 1.412 1283 H HN 0.567 nan 8.280 nan 0.000 0.488 1284 N N 2.003 120.616 118.700 -0.145 0.000 2.780 1284 N HA -0.176 4.564 4.740 0.000 0.000 0.248 1284 N C -0.533 174.897 175.510 -0.135 0.000 1.102 1284 N CA 0.596 53.525 53.050 -0.200 0.000 0.697 1284 N CB -0.833 37.413 38.487 -0.401 0.000 1.028 1284 N HN 0.355 nan 8.380 nan 0.000 0.554 1285 V N -3.629 116.276 119.914 -0.014 0.000 3.093 1285 V HA 0.847 4.967 4.120 0.000 0.000 0.320 1285 V C 0.635 176.762 176.094 0.054 0.000 1.093 1285 V CA -0.307 62.006 62.300 0.022 0.000 1.016 1285 V CB 2.189 34.078 31.823 0.111 0.000 1.096 1285 V HN -0.000 nan 8.190 nan 0.000 0.452 1286 T N 1.850 116.431 114.554 0.044 0.000 2.876 1286 T HA 0.726 5.076 4.350 0.000 0.000 0.289 1286 T C -0.646 174.097 174.700 0.072 0.000 1.014 1286 T CA -0.244 61.857 62.100 0.003 0.000 0.986 1286 T CB 1.436 70.265 68.868 -0.066 0.000 1.021 1286 T HN 1.266 nan 8.240 nan 0.000 0.458 1287 S N 0.652 116.386 115.700 0.056 0.000 2.537 1287 S HA 0.640 5.110 4.470 0.000 0.000 0.270 1287 S C 0.365 174.999 174.600 0.056 0.000 1.142 1287 S CA -0.200 58.065 58.200 0.109 0.000 0.870 1287 S CB 1.273 64.637 63.200 0.273 0.000 1.112 1287 S HN 0.814 nan 8.310 nan 0.000 0.466 1288 A N 3.347 126.190 122.820 0.038 0.000 2.251 1288 A HA 0.412 4.733 4.320 0.000 0.000 0.209 1288 A C 0.409 178.094 177.584 0.168 0.000 1.187 1288 A CA 0.039 52.098 52.037 0.037 0.000 0.823 1288 A CB -0.444 18.546 19.000 -0.017 0.000 0.846 1288 A HN 0.718 nan 8.150 nan 0.000 0.486 1289 L N 1.268 122.562 121.223 0.119 0.000 2.281 1289 L HA 0.236 4.576 4.340 0.000 0.000 0.285 1289 L C 0.280 177.223 176.870 0.121 0.000 1.074 1289 L CA -0.240 54.618 54.840 0.030 0.000 0.817 1289 L CB 0.741 42.661 42.059 -0.231 0.000 1.168 1289 L HN 0.429 nan 8.230 nan 0.000 0.434 1290 N N 4.075 122.816 118.700 0.068 0.000 2.804 1290 N HA 0.248 4.988 4.740 0.000 0.000 0.251 1290 N C -1.141 174.416 175.510 0.078 0.000 1.250 1290 N CA -0.584 52.458 53.050 -0.014 0.000 0.820 1290 N CB 0.630 38.728 38.487 -0.648 0.000 1.156 1290 N HN 0.580 nan 8.380 nan 0.000 0.512 1291 K N 0.656 121.172 120.400 0.193 0.000 2.466 1291 K HA 0.475 4.795 4.320 0.000 0.000 0.260 1291 K C -0.793 175.957 176.600 0.250 0.000 1.011 1291 K CA -0.865 55.524 56.287 0.169 0.000 0.871 1291 K CB 0.478 33.039 32.500 0.101 0.000 1.404 1291 K HN 0.006 nan 8.250 nan 0.000 0.450 1292 N N -0.258 118.521 118.700 0.132 0.000 2.434 1292 N HA 0.348 5.088 4.740 0.000 0.000 0.266 1292 N C -0.767 174.729 175.510 -0.023 0.000 1.223 1292 N CA -0.575 52.490 53.050 0.025 0.000 0.972 1292 N CB 1.183 39.636 38.487 -0.055 0.000 1.207 1292 N HN 0.330 nan 8.380 nan 0.000 0.525 1293 V N 1.753 121.530 119.914 -0.229 0.000 2.435 1293 V HA 0.370 4.490 4.120 0.000 0.000 0.290 1293 V C -0.047 175.980 176.094 -0.111 0.000 1.030 1293 V CA -0.620 61.602 62.300 -0.130 0.000 0.881 1293 V CB 1.268 32.946 31.823 -0.242 0.000 0.983 1293 V HN 0.425 nan 8.190 nan 0.000 0.445 1294 I N 5.806 126.352 120.570 -0.040 0.000 2.378 1294 I HA 0.552 4.722 4.170 0.000 0.000 0.291 1294 I C -0.222 175.882 176.117 -0.021 0.000 0.992 1294 I CA 0.214 61.487 61.300 -0.045 0.000 1.154 1294 I CB 1.457 39.447 38.000 -0.016 0.000 1.315 1294 I HN 0.433 nan 8.210 nan 0.000 0.448 1295 L N 5.623 126.844 121.223 -0.003 0.000 2.283 1295 L HA 0.617 4.957 4.340 0.000 0.000 0.259 1295 L C -0.524 176.359 176.870 0.023 0.000 1.027 1295 L CA -1.085 53.761 54.840 0.009 0.000 0.828 1295 L CB 1.748 43.848 42.059 0.069 0.000 1.380 1295 L HN 0.431 nan 8.230 nan 0.000 0.425 1296 N N 0.231 118.943 118.700 0.020 0.000 2.399 1296 N HA 0.337 5.077 4.740 0.000 0.000 0.295 1296 N C -0.709 174.832 175.510 0.052 0.000 1.048 1296 N CA -0.372 52.697 53.050 0.033 0.000 0.886 1296 N CB 2.042 40.538 38.487 0.014 0.000 1.185 1296 N HN 0.611 nan 8.380 nan 0.000 0.487 1297 T N -0.896 113.690 114.554 0.053 0.000 2.897 1297 T HA 0.276 4.626 4.350 0.000 0.000 0.294 1297 T C 0.955 175.684 174.700 0.049 0.000 1.004 1297 T CA -0.782 61.350 62.100 0.053 0.000 1.106 1297 T CB 0.535 69.428 68.868 0.042 0.000 0.949 1297 T HN 0.224 nan 8.240 nan 0.000 0.520 1298 I N 3.087 123.689 120.570 0.053 0.000 3.022 1298 I HA -0.016 4.154 4.170 0.000 0.000 0.290 1298 I C 1.243 177.382 176.117 0.036 0.000 1.212 1298 I CA 0.369 61.699 61.300 0.051 0.000 1.377 1298 I CB -1.050 36.981 38.000 0.051 0.000 1.417 1298 I HN 0.647 nan 8.210 nan 0.000 0.540 1299 K N 0.000 120.420 120.400 0.033 0.000 2.780 1299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1299 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1299 K CB 0.000 32.514 32.500 0.024 0.000 1.064 1299 K HN 0.000 nan 8.250 nan 0.000 0.543