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 1l2t_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MIKLKNVTKT YKMGEEIIYA LKNVNLNIKE GEFVSIMGPS GSGKSTMLNI DATA SEQUENCE IGCLDKPTEG EVYIDNIKTN DLDDDELTKI RRDKIGFVFQ QFNLIPLLTA DATA SEQUENCE LENVELPLIF KYRGAMSGEE RRKRALECLK MAELEERFAN HKPNQLSGGQ DATA SEQUENCE QQRVAIARAL ANNPPIILAD QPTGALDSKT GEKIMQLLKK LNEEDGKTVV DATA SEQUENCE VVTHDINVAR FGERIIYLKD GEVEREEKLR GF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.318 176.300 0.030 0.000 1.140 1001 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1001 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1002 I N 1.556 122.143 120.570 0.029 0.000 2.533 1002 I HA 0.468 4.638 4.170 0.000 0.000 0.290 1002 I C -0.973 175.178 176.117 0.057 0.000 1.056 1002 I CA -0.543 60.784 61.300 0.046 0.000 1.057 1002 I CB 2.118 40.132 38.000 0.024 0.000 1.240 1002 I HN 0.113 nan 8.210 nan 0.000 0.423 1003 K N 7.345 127.810 120.400 0.108 0.000 2.507 1003 K HA 0.620 4.940 4.320 0.000 0.000 0.251 1003 K C -1.932 174.769 176.600 0.168 0.000 0.943 1003 K CA -0.554 55.804 56.287 0.118 0.000 0.794 1003 K CB 1.809 34.364 32.500 0.092 0.000 1.188 1003 K HN 0.582 nan 8.250 nan 0.000 0.428 1004 L N 4.277 125.563 121.223 0.106 0.000 2.305 1004 L HA 0.459 4.799 4.340 0.000 0.000 0.284 1004 L C -0.449 176.478 176.870 0.095 0.000 1.013 1004 L CA -0.743 54.152 54.840 0.092 0.000 0.819 1004 L CB 1.637 43.728 42.059 0.054 0.000 1.227 1004 L HN 0.536 nan 8.230 nan 0.000 0.417 1005 K N 4.689 125.161 120.400 0.120 0.000 2.449 1005 K HA 0.161 4.481 4.320 0.000 0.000 0.257 1005 K C 0.287 176.929 176.600 0.069 0.000 0.989 1005 K CA -0.368 55.981 56.287 0.104 0.000 0.916 1005 K CB 0.581 33.182 32.500 0.169 0.000 1.136 1005 K HN 0.667 nan 8.250 nan 0.000 0.439 1006 N N 2.902 121.630 118.700 0.047 0.000 2.705 1006 N HA -0.165 4.575 4.740 0.000 0.000 0.255 1006 N C -1.098 174.432 175.510 0.033 0.000 1.008 1006 N CA 0.112 53.182 53.050 0.034 0.000 0.742 1006 N CB -0.294 38.211 38.487 0.031 0.000 0.906 1006 N HN 0.189 nan 8.380 nan 0.000 0.541 1007 V N 1.659 121.593 119.914 0.034 0.000 2.488 1007 V HA 0.233 4.353 4.120 0.000 0.000 0.277 1007 V C 0.800 176.916 176.094 0.036 0.000 1.046 1007 V CA 0.324 62.642 62.300 0.029 0.000 0.986 1007 V CB 1.529 33.368 31.823 0.027 0.000 0.989 1007 V HN 0.258 nan 8.190 nan 0.000 0.475 1008 T N 5.252 119.827 114.554 0.035 0.000 2.876 1008 T HA 0.567 4.917 4.350 0.000 0.000 0.289 1008 T C -0.633 174.072 174.700 0.009 0.000 1.014 1008 T CA -0.757 61.381 62.100 0.064 0.000 0.986 1008 T CB 1.683 70.619 68.868 0.112 0.000 1.021 1008 T HN 0.569 nan 8.240 nan 0.000 0.458 1009 K N 2.566 122.963 120.400 -0.005 0.000 2.545 1009 K HA 0.582 4.902 4.320 0.000 0.000 0.252 1009 K C -0.471 175.984 176.600 -0.242 0.000 0.948 1009 K CA -0.483 55.718 56.287 -0.144 0.000 0.827 1009 K CB 0.891 33.323 32.500 -0.113 0.000 1.128 1009 K HN 0.768 nan 8.250 nan 0.000 0.429 1010 T N 0.274 114.585 114.554 -0.406 0.000 2.942 1010 T HA 0.640 4.990 4.350 0.000 0.000 0.289 1010 T C -0.817 173.486 174.700 -0.660 0.000 1.044 1010 T CA -0.599 61.215 62.100 -0.477 0.000 1.023 1010 T CB 0.789 69.360 68.868 -0.496 0.000 1.123 1010 T HN 0.353 nan 8.240 nan 0.000 0.512 1011 Y N -0.417 119.794 120.300 -0.148 0.000 2.492 1011 Y HA 0.620 5.171 4.550 0.000 0.000 0.346 1011 Y C -0.159 175.679 175.900 -0.103 0.000 0.997 1011 Y CA -1.250 56.793 58.100 -0.094 0.000 1.025 1011 Y CB 2.439 40.863 38.460 -0.060 0.000 1.263 1011 Y HN 0.629 nan 8.280 nan 0.000 0.454 1012 K N 3.267 123.717 120.400 0.083 0.000 2.292 1012 K HA 0.421 4.741 4.320 0.000 0.000 0.270 1012 K C -1.308 175.315 176.600 0.037 0.000 1.062 1012 K CA -0.314 55.987 56.287 0.023 0.000 0.916 1012 K CB 0.393 32.892 32.500 -0.002 0.000 1.166 1012 K HN 0.535 nan 8.250 nan 0.000 0.458 1013 M N 4.496 124.111 119.600 0.026 0.000 2.103 1013 M HA 0.278 4.758 4.480 0.000 0.000 0.350 1013 M C 0.758 177.062 176.300 0.007 0.000 1.100 1013 M CA 0.030 55.338 55.300 0.015 0.000 1.042 1013 M CB 0.037 32.643 32.600 0.011 0.000 1.368 1013 M HN 0.916 nan 8.290 nan 0.000 0.404 1014 G N 3.585 112.388 108.800 0.005 0.000 2.609 1014 G HA2 -0.304 3.656 3.960 0.000 0.000 0.288 1014 G HA3 -0.304 3.656 3.960 0.000 0.000 0.288 1014 G C 0.557 175.458 174.900 0.003 0.000 1.211 1014 G CA 0.528 45.630 45.100 0.003 0.000 0.963 1014 G HN 0.542 nan 8.290 nan 0.000 0.541 1015 E N 1.353 121.555 120.200 0.004 0.000 2.526 1015 E HA 0.336 4.686 4.350 0.000 0.000 0.208 1015 E C 0.599 177.202 176.600 0.004 0.000 0.997 1015 E CA 0.692 57.094 56.400 0.003 0.000 0.961 1015 E CB 0.411 30.114 29.700 0.005 0.000 1.030 1015 E HN 0.534 nan 8.360 nan 0.000 0.483 1016 E N 0.554 120.757 120.200 0.006 0.000 2.175 1016 E HA 0.285 4.635 4.350 0.000 0.000 0.278 1016 E C -0.693 175.903 176.600 -0.006 0.000 0.969 1016 E CA -0.464 55.941 56.400 0.009 0.000 0.796 1016 E CB 0.824 30.535 29.700 0.018 0.000 1.104 1016 E HN 0.085 nan 8.360 nan 0.000 0.395 1017 I N 5.747 126.302 120.570 -0.025 0.000 2.304 1017 I HA 0.183 4.353 4.170 0.000 0.000 0.291 1017 I C -0.301 175.730 176.117 -0.143 0.000 1.018 1017 I CA -0.715 60.522 61.300 -0.104 0.000 1.260 1017 I CB 0.702 38.609 38.000 -0.156 0.000 1.390 1017 I HN 0.460 nan 8.210 nan 0.000 0.475 1018 I N 7.180 127.676 120.570 -0.123 0.000 2.385 1018 I HA 0.186 4.357 4.170 0.000 0.000 0.294 1018 I C -0.384 175.632 176.117 -0.168 0.000 0.988 1018 I CA -0.653 60.626 61.300 -0.034 0.000 1.265 1018 I CB 0.828 38.882 38.000 0.090 0.000 1.388 1018 I HN 0.345 nan 8.210 nan 0.000 0.480 1019 Y N 4.117 124.464 120.300 0.077 0.000 2.434 1019 Y HA 0.410 4.960 4.550 0.000 0.000 0.341 1019 Y C 1.090 177.044 175.900 0.090 0.000 0.965 1019 Y CA -0.441 57.692 58.100 0.055 0.000 1.205 1019 Y CB 1.601 40.081 38.460 0.033 0.000 1.121 1019 Y HN 0.711 nan 8.280 nan 0.000 0.507 1020 A N 3.950 126.897 122.820 0.211 0.000 1.930 1020 A HA 0.166 4.486 4.320 0.000 0.000 0.215 1020 A C 0.333 178.017 177.584 0.167 0.000 1.176 1020 A CA 1.030 53.202 52.037 0.226 0.000 0.632 1020 A CB 0.108 19.308 19.000 0.334 0.000 0.819 1020 A HN 0.648 nan 8.150 nan 0.000 0.445 1021 L N -1.149 120.163 121.223 0.149 0.000 2.422 1021 L HA 0.441 4.781 4.340 0.000 0.000 0.264 1021 L C -0.650 176.309 176.870 0.148 0.000 0.984 1021 L CA -0.586 54.325 54.840 0.117 0.000 0.819 1021 L CB 2.440 44.546 42.059 0.078 0.000 1.330 1021 L HN 0.117 nan 8.230 nan 0.000 0.410 1022 K N 3.510 123.966 120.400 0.093 0.000 2.604 1022 K HA 0.304 4.624 4.320 0.000 0.000 0.247 1022 K C -0.695 175.907 176.600 0.005 0.000 0.956 1022 K CA -0.466 55.847 56.287 0.044 0.000 0.896 1022 K CB 0.747 33.184 32.500 -0.106 0.000 1.131 1022 K HN 0.671 nan 8.250 nan 0.000 0.440 1023 N N 1.365 120.078 118.700 0.021 0.000 2.714 1023 N HA -0.162 4.578 4.740 0.000 0.000 0.253 1023 N C -0.203 175.316 175.510 0.014 0.000 1.024 1023 N CA 1.238 54.295 53.050 0.011 0.000 0.726 1023 N CB -1.449 37.031 38.487 -0.011 0.000 0.908 1023 N HN 0.438 nan 8.380 nan 0.000 0.542 1024 V N -1.773 118.156 119.914 0.025 0.000 2.607 1024 V HA 0.561 4.681 4.120 0.000 0.000 0.289 1024 V C 0.520 176.630 176.094 0.026 0.000 1.053 1024 V CA -0.714 61.601 62.300 0.025 0.000 0.996 1024 V CB 2.055 33.897 31.823 0.032 0.000 0.995 1024 V HN 0.164 nan 8.190 nan 0.000 0.476 1025 N N 3.370 122.083 118.700 0.022 0.000 2.284 1025 N HA 0.773 5.513 4.740 0.000 0.000 0.300 1025 N C -1.486 174.035 175.510 0.018 0.000 1.047 1025 N CA -0.332 52.731 53.050 0.022 0.000 0.821 1025 N CB 2.442 40.937 38.487 0.015 0.000 1.337 1025 N HN 0.802 nan 8.380 nan 0.000 0.482 1026 L N 2.208 123.444 121.223 0.021 0.000 2.549 1026 L HA 0.482 4.822 4.340 0.000 0.000 0.259 1026 L C -1.712 175.166 176.870 0.015 0.000 0.934 1026 L CA -0.452 54.396 54.840 0.014 0.000 0.865 1026 L CB 2.143 44.212 42.059 0.017 0.000 1.352 1026 L HN 0.549 nan 8.230 nan 0.000 0.410 1027 N N 4.179 122.880 118.700 0.002 0.000 2.430 1027 N HA 0.663 5.403 4.740 0.000 0.000 0.290 1027 N C -1.840 173.667 175.510 -0.004 0.000 1.063 1027 N CA -0.300 52.749 53.050 -0.001 0.000 0.883 1027 N CB 1.482 39.960 38.487 -0.015 0.000 1.465 1027 N HN 0.590 nan 8.380 nan 0.000 0.493 1028 I N 3.053 123.624 120.570 0.001 0.000 2.389 1028 I HA 0.326 4.496 4.170 0.000 0.000 0.288 1028 I C 0.142 176.259 176.117 -0.000 0.000 0.999 1028 I CA -0.879 60.420 61.300 -0.001 0.000 1.129 1028 I CB 1.536 39.534 38.000 -0.003 0.000 1.288 1028 I HN 0.309 nan 8.210 nan 0.000 0.444 1029 K N 4.767 125.167 120.400 0.001 0.000 2.168 1029 K HA 0.213 4.533 4.320 0.000 0.000 0.258 1029 K C -0.009 176.593 176.600 0.003 0.000 1.010 1029 K CA -0.672 55.616 56.287 0.002 0.000 0.929 1029 K CB 0.981 33.484 32.500 0.005 0.000 0.998 1029 K HN 0.541 nan 8.250 nan 0.000 0.479 1030 E N 0.318 120.520 120.200 0.003 0.000 2.415 1030 E HA -0.018 4.332 4.350 0.000 0.000 0.263 1030 E C 0.539 177.143 176.600 0.006 0.000 0.995 1030 E CA 0.742 57.143 56.400 0.002 0.000 0.915 1030 E CB 0.056 29.758 29.700 0.003 0.000 0.951 1030 E HN 0.762 nan 8.360 nan 0.000 0.449 1031 G N 3.569 112.369 108.800 0.001 0.000 2.159 1031 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 1031 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 1031 G C 0.141 175.061 174.900 0.033 0.000 0.977 1031 G CA 0.438 45.545 45.100 0.011 0.000 0.652 1031 G HN 0.635 nan 8.290 nan 0.000 0.531 1032 E N -0.637 119.580 120.200 0.028 0.000 2.343 1032 E HA 0.594 4.944 4.350 0.000 0.000 0.269 1032 E C -0.755 175.898 176.600 0.088 0.000 1.047 1032 E CA -0.974 55.465 56.400 0.064 0.000 0.874 1032 E CB 0.434 30.160 29.700 0.043 0.000 1.033 1032 E HN 0.203 nan 8.360 nan 0.000 0.409 1033 F N 5.048 124.997 119.950 -0.002 0.000 2.347 1033 F HA 0.367 4.894 4.527 0.000 0.000 0.366 1033 F C -1.249 174.546 175.800 -0.009 0.000 1.107 1033 F CA -0.827 57.172 58.000 -0.001 0.000 1.058 1033 F CB 0.834 39.848 39.000 0.022 0.000 1.236 1033 F HN 0.166 nan 8.300 nan 0.000 0.456 1034 V N 4.393 124.482 119.914 0.292 0.000 2.555 1034 V HA 0.450 4.570 4.120 0.000 0.000 0.302 1034 V C -0.369 175.818 176.094 0.155 0.000 1.038 1034 V CA -0.595 61.807 62.300 0.169 0.000 0.887 1034 V CB 2.031 33.885 31.823 0.051 0.000 0.991 1034 V HN 0.709 nan 8.190 nan 0.000 0.434 1035 S N 4.572 120.320 115.700 0.081 0.000 2.549 1035 S HA 0.749 5.219 4.470 0.000 0.000 0.297 1035 S C -0.560 173.985 174.600 -0.091 0.000 1.115 1035 S CA -0.476 57.734 58.200 0.017 0.000 1.059 1035 S CB 1.390 64.591 63.200 0.002 0.000 1.046 1035 S HN 0.522 nan 8.310 nan 0.000 0.506 1036 I N 2.947 123.449 120.570 -0.114 0.000 2.447 1036 I HA 0.426 4.596 4.170 0.000 0.000 0.287 1036 I C -0.512 175.496 176.117 -0.181 0.000 1.023 1036 I CA -0.232 60.975 61.300 -0.154 0.000 1.083 1036 I CB 1.400 39.341 38.000 -0.099 0.000 1.245 1036 I HN 0.372 nan 8.210 nan 0.000 0.434 1037 M N 3.937 123.387 119.600 -0.251 0.000 2.727 1037 M HA 0.879 5.359 4.480 0.000 0.000 0.300 1037 M C -0.092 176.213 176.300 0.008 0.000 1.246 1037 M CA -0.730 54.481 55.300 -0.148 0.000 0.835 1037 M CB 2.775 35.264 32.600 -0.186 0.000 1.755 1037 M HN 0.720 nan 8.290 nan 0.000 0.473 1038 G N 0.715 109.605 108.800 0.150 0.000 2.352 1038 G HA2 0.315 4.275 3.960 0.000 0.000 0.305 1038 G HA3 0.315 4.275 3.960 0.000 0.000 0.305 1038 G C -3.533 171.510 174.900 0.238 0.000 1.537 1038 G CA -1.032 44.188 45.100 0.199 0.000 0.959 1038 G HN 0.325 nan 8.290 nan 0.000 0.668 1039 P HA 0.287 nan 4.420 nan 0.000 0.268 1039 P C 0.532 177.943 177.300 0.184 0.000 1.208 1039 P CA 0.041 63.232 63.100 0.151 0.000 0.777 1039 P CB 0.740 32.495 31.700 0.092 0.000 0.875 1040 S N 1.680 117.456 115.700 0.127 0.000 2.544 1040 S HA 0.279 4.749 4.470 0.000 0.000 0.290 1040 S C 1.439 176.098 174.600 0.099 0.000 1.276 1040 S CA 1.011 59.289 58.200 0.130 0.000 1.075 1040 S CB -1.418 61.800 63.200 0.030 0.000 0.849 1040 S HN 0.883 nan 8.310 nan 0.000 0.494 1041 G N 3.115 111.977 108.800 0.104 0.000 2.176 1041 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 1041 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 1041 G C 0.953 175.905 174.900 0.087 0.000 0.979 1041 G CA 0.873 46.020 45.100 0.079 0.000 0.641 1041 G HN 1.569 nan 8.290 nan 0.000 0.530 1042 S N -0.410 115.349 115.700 0.097 0.000 2.515 1042 S HA 0.375 4.845 4.470 0.000 0.000 0.231 1042 S C 2.157 176.810 174.600 0.088 0.000 0.987 1042 S CA 1.528 59.783 58.200 0.092 0.000 0.936 1042 S CB 0.112 63.372 63.200 0.100 0.000 0.766 1042 S HN 2.395 nan 8.310 nan 0.000 0.528 1043 G N 1.067 109.919 108.800 0.087 0.000 2.159 1043 G HA2 -0.202 3.758 3.960 0.000 0.000 0.170 1043 G HA3 -0.202 3.758 3.960 0.000 0.000 0.170 1043 G C 0.674 175.615 174.900 0.068 0.000 1.007 1043 G CA 0.129 45.282 45.100 0.088 0.000 0.672 1043 G HN 0.473 nan 8.290 nan 0.000 0.507 1044 K N 0.702 121.131 120.400 0.048 0.000 2.009 1044 K HA -0.051 4.269 4.320 0.000 0.000 0.210 1044 K C 2.563 179.181 176.600 0.031 0.000 1.049 1044 K CA 1.799 58.096 56.287 0.016 0.000 0.929 1044 K CB -0.310 32.170 32.500 -0.034 0.000 0.714 1044 K HN 0.278 nan 8.250 nan 0.000 0.440 1045 S N 0.594 116.324 115.700 0.051 0.000 2.383 1045 S HA -0.099 4.371 4.470 0.000 0.000 0.227 1045 S C 2.039 176.708 174.600 0.115 0.000 1.026 1045 S CA 1.566 59.820 58.200 0.090 0.000 0.981 1045 S CB -0.328 62.932 63.200 0.101 0.000 0.818 1045 S HN 0.345 nan 8.310 nan 0.000 0.472 1046 T N 2.418 117.037 114.554 0.108 0.000 2.720 1046 T HA -0.105 4.245 4.350 0.000 0.000 0.268 1046 T C 1.779 176.536 174.700 0.094 0.000 1.037 1046 T CA 1.452 63.623 62.100 0.120 0.000 1.144 1046 T CB -0.312 68.640 68.868 0.139 0.000 0.864 1046 T HN 0.372 nan 8.240 nan 0.000 0.444 1047 M N 0.297 119.943 119.600 0.077 0.000 2.086 1047 M HA -0.040 4.440 4.480 0.000 0.000 0.261 1047 M C 2.136 178.477 176.300 0.067 0.000 1.067 1047 M CA 1.511 56.847 55.300 0.059 0.000 1.116 1047 M CB -0.227 32.397 32.600 0.040 0.000 1.348 1047 M HN 0.174 nan 8.290 nan 0.000 0.407 1048 L N 1.226 122.496 121.223 0.079 0.000 2.083 1048 L HA -0.194 4.146 4.340 0.000 0.000 0.209 1048 L C 1.936 178.954 176.870 0.246 0.000 1.083 1048 L CA 1.694 56.599 54.840 0.109 0.000 0.752 1048 L CB -0.852 41.239 42.059 0.053 0.000 0.899 1048 L HN 0.365 nan 8.230 nan 0.000 0.433 1049 N N -0.464 118.364 118.700 0.212 0.000 2.188 1049 N HA -0.118 4.622 4.740 0.000 0.000 0.184 1049 N C 1.931 177.485 175.510 0.074 0.000 1.018 1049 N CA 1.588 54.717 53.050 0.132 0.000 0.858 1049 N CB -0.176 38.362 38.487 0.086 0.000 0.989 1049 N HN 0.381 nan 8.380 nan 0.000 0.426 1050 I N 0.796 121.408 120.570 0.070 0.000 2.202 1050 I HA -0.182 3.988 4.170 0.000 0.000 0.242 1050 I C 1.951 178.093 176.117 0.042 0.000 1.091 1050 I CA 0.810 62.133 61.300 0.038 0.000 1.368 1050 I CB -0.170 37.847 38.000 0.029 0.000 1.058 1050 I HN 0.024 nan 8.210 nan 0.000 0.410 1051 I N 0.795 121.403 120.570 0.063 0.000 2.208 1051 I HA -0.219 3.951 4.170 0.000 0.000 0.245 1051 I C 2.355 178.519 176.117 0.078 0.000 1.097 1051 I CA 1.619 62.954 61.300 0.058 0.000 1.363 1051 I CB -0.683 37.347 38.000 0.049 0.000 1.051 1051 I HN 0.253 nan 8.210 nan 0.000 0.413 1052 G N -0.930 107.955 108.800 0.142 0.000 2.848 1052 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 1052 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 1052 G C 0.942 175.862 174.900 0.033 0.000 1.152 1052 G CA 0.289 45.485 45.100 0.161 0.000 0.789 1052 G HN 0.579 nan 8.290 nan 0.000 0.531 1053 C N -0.951 118.356 119.300 0.012 0.000 4.432 1053 C HA -0.143 4.317 4.460 0.000 0.000 0.294 1053 C C 1.861 176.825 174.990 -0.043 0.000 1.398 1053 C CA 0.492 59.500 59.018 -0.017 0.000 1.988 1053 C CB -2.460 25.271 27.740 -0.014 0.000 1.251 1053 C HN 0.525 nan 8.230 nan 0.000 0.791 1054 L N -0.558 120.626 121.223 -0.065 0.000 2.590 1054 L HA 0.279 4.620 4.340 0.000 0.000 0.227 1054 L C 0.735 177.582 176.870 -0.039 0.000 1.099 1054 L CA 0.812 55.601 54.840 -0.084 0.000 0.872 1054 L CB 0.053 42.003 42.059 -0.183 0.000 1.088 1054 L HN 0.457 nan 8.230 nan 0.000 0.479 1055 D N -0.406 119.981 120.400 -0.021 0.000 2.655 1055 D HA 0.295 4.935 4.640 0.000 0.000 0.229 1055 D C -1.144 175.147 176.300 -0.015 0.000 1.229 1055 D CA -0.483 53.514 54.000 -0.005 0.000 0.807 1055 D CB 1.999 42.814 40.800 0.025 0.000 1.514 1055 D HN -0.270 nan 8.370 nan 0.000 0.444 1056 K N 2.211 122.595 120.400 -0.025 0.000 2.156 1056 K HA 0.522 4.842 4.320 0.000 0.000 0.254 1056 K C -2.270 174.300 176.600 -0.050 0.000 0.950 1056 K CA -1.677 54.586 56.287 -0.039 0.000 0.849 1056 K CB 1.744 34.217 32.500 -0.045 0.000 1.100 1056 K HN 0.342 nan 8.250 nan 0.000 0.434 1057 P HA 0.109 nan 4.420 nan 0.000 0.274 1057 P C 0.197 177.455 177.300 -0.070 0.000 1.237 1057 P CA -0.171 62.896 63.100 -0.054 0.000 0.793 1057 P CB 0.653 32.333 31.700 -0.034 0.000 0.977 1058 T N -0.872 113.630 114.554 -0.087 0.000 2.942 1058 T HA -0.024 4.326 4.350 0.000 0.000 0.265 1058 T C 0.637 175.307 174.700 -0.050 0.000 1.062 1058 T CA 1.153 63.199 62.100 -0.091 0.000 1.139 1058 T CB 0.004 68.796 68.868 -0.127 0.000 0.883 1058 T HN 0.565 nan 8.240 nan 0.000 0.468 1059 E N -1.090 119.092 120.200 -0.030 0.000 2.407 1059 E HA 0.478 4.828 4.350 0.000 0.000 0.279 1059 E C -0.713 175.885 176.600 -0.003 0.000 1.012 1059 E CA -0.207 56.187 56.400 -0.011 0.000 0.800 1059 E CB 1.758 31.463 29.700 0.009 0.000 1.276 1059 E HN 0.275 nan 8.360 nan 0.000 0.452 1060 G N 1.725 110.526 108.800 0.001 0.000 2.592 1060 G HA2 -0.100 3.860 3.960 0.000 0.000 0.684 1060 G HA3 -0.100 3.860 3.960 0.000 0.000 0.684 1060 G C -1.177 173.718 174.900 -0.007 0.000 1.291 1060 G CA -0.341 44.765 45.100 0.011 0.000 0.891 1060 G HN 0.522 nan 8.290 nan 0.000 0.544 1061 E N -1.528 118.677 120.200 0.009 0.000 2.288 1061 E HA 0.648 4.998 4.350 0.000 0.000 0.268 1061 E C -0.752 175.800 176.600 -0.079 0.000 0.885 1061 E CA -1.013 55.348 56.400 -0.066 0.000 0.767 1061 E CB 2.849 32.543 29.700 -0.010 0.000 1.220 1061 E HN 0.513 nan 8.360 nan 0.000 0.427 1062 V N 2.382 122.139 119.914 -0.261 0.000 2.588 1062 V HA 0.407 4.527 4.120 0.000 0.000 0.304 1062 V C -1.452 174.411 176.094 -0.386 0.000 1.042 1062 V CA -0.838 61.362 62.300 -0.165 0.000 0.877 1062 V CB 0.906 32.672 31.823 -0.096 0.000 0.996 1062 V HN 0.579 nan 8.190 nan 0.000 0.425 1063 Y N 4.316 124.617 120.300 0.001 0.000 2.373 1063 Y HA 0.663 5.213 4.550 0.000 0.000 0.336 1063 Y C -0.316 175.584 175.900 0.000 0.000 0.979 1063 Y CA -1.029 57.071 58.100 -0.000 0.000 1.080 1063 Y CB 1.919 40.379 38.460 -0.001 0.000 1.190 1063 Y HN 0.333 nan 8.280 nan 0.000 0.446 1064 I N 3.349 123.989 120.570 0.117 0.000 2.410 1064 I HA 0.196 4.366 4.170 0.000 0.000 0.286 1064 I C 0.007 176.166 176.117 0.070 0.000 1.009 1064 I CA -0.730 60.614 61.300 0.073 0.000 1.111 1064 I CB 1.259 39.281 38.000 0.037 0.000 1.262 1064 I HN 0.777 nan 8.210 nan 0.000 0.443 1065 D N 4.707 125.143 120.400 0.061 0.000 2.800 1065 D HA -0.276 4.364 4.640 0.000 0.000 0.232 1065 D C 0.690 177.026 176.300 0.060 0.000 1.137 1065 D CA 1.334 55.361 54.000 0.046 0.000 0.718 1065 D CB -0.960 39.860 40.800 0.033 0.000 1.084 1065 D HN 0.941 nan 8.370 nan 0.000 0.432 1066 N N -2.022 116.734 118.700 0.093 0.000 2.980 1066 N HA -0.222 4.518 4.740 0.000 0.000 0.219 1066 N C -0.192 175.436 175.510 0.197 0.000 0.883 1066 N CA 1.164 54.283 53.050 0.114 0.000 1.018 1066 N CB -0.677 37.840 38.487 0.050 0.000 1.041 1066 N HN 0.470 nan 8.380 nan 0.000 0.592 1067 I N 1.594 122.256 120.570 0.153 0.000 2.342 1067 I HA 0.094 4.264 4.170 0.000 0.000 0.291 1067 I C 0.715 176.864 176.117 0.054 0.000 1.010 1067 I CA -0.362 61.002 61.300 0.107 0.000 1.308 1067 I CB 1.256 39.283 38.000 0.045 0.000 1.400 1067 I HN 0.039 nan 8.210 nan 0.000 0.488 1068 K N 4.826 125.206 120.400 -0.034 0.000 2.363 1068 K HA 0.085 4.405 4.320 0.000 0.000 0.289 1068 K C 0.999 177.470 176.600 -0.216 0.000 1.063 1068 K CA 0.009 56.073 56.287 -0.372 0.000 0.967 1068 K CB 0.637 32.948 32.500 -0.315 0.000 0.987 1068 K HN 0.810 nan 8.250 nan 0.000 0.473 1069 T N 0.293 114.713 114.554 -0.223 0.000 3.040 1069 T HA -0.099 4.251 4.350 0.000 0.000 0.252 1069 T C 1.388 176.016 174.700 -0.121 0.000 1.064 1069 T CA 0.445 62.469 62.100 -0.127 0.000 1.110 1069 T CB -0.215 68.603 68.868 -0.085 0.000 0.921 1069 T HN 0.711 nan 8.240 nan 0.000 0.480 1070 N N 2.899 121.504 118.700 -0.158 0.000 2.588 1070 N HA -0.153 4.587 4.740 0.000 0.000 0.190 1070 N C 0.582 176.037 175.510 -0.090 0.000 1.094 1070 N CA 1.481 54.461 53.050 -0.116 0.000 0.921 1070 N CB -0.383 38.030 38.487 -0.122 0.000 0.959 1070 N HN 0.695 nan 8.380 nan 0.000 0.448 1071 D N -0.443 119.903 120.400 -0.090 0.000 2.479 1071 D HA 0.151 4.791 4.640 0.000 0.000 0.218 1071 D C 0.393 176.661 176.300 -0.053 0.000 1.177 1071 D CA -0.429 53.532 54.000 -0.065 0.000 0.830 1071 D CB -0.279 40.486 40.800 -0.059 0.000 1.014 1071 D HN 0.155 nan 8.370 nan 0.000 0.503 1072 L N 1.265 122.455 121.223 -0.056 0.000 2.421 1072 L HA 0.310 4.651 4.340 0.000 0.000 0.263 1072 L C 0.636 177.482 176.870 -0.040 0.000 1.122 1072 L CA -0.905 53.908 54.840 -0.045 0.000 0.804 1072 L CB 0.770 42.802 42.059 -0.045 0.000 1.150 1072 L HN 0.016 nan 8.230 nan 0.000 0.457 1073 D N -0.722 119.657 120.400 -0.035 0.000 2.451 1073 D HA 0.050 4.690 4.640 0.000 0.000 0.259 1073 D C 0.427 176.705 176.300 -0.037 0.000 1.201 1073 D CA -0.517 53.463 54.000 -0.034 0.000 1.028 1073 D CB 0.570 41.352 40.800 -0.030 0.000 1.095 1073 D HN 0.377 nan 8.370 nan 0.000 0.539 1074 D N -0.358 120.020 120.400 -0.037 0.000 2.126 1074 D HA -0.195 4.445 4.640 0.000 0.000 0.190 1074 D C 1.317 177.589 176.300 -0.047 0.000 1.001 1074 D CA 1.336 55.311 54.000 -0.041 0.000 0.841 1074 D CB -0.295 40.481 40.800 -0.040 0.000 0.949 1074 D HN 0.459 nan 8.370 nan 0.000 0.446 1075 D N 0.607 120.979 120.400 -0.046 0.000 2.106 1075 D HA -0.146 4.494 4.640 0.000 0.000 0.191 1075 D C 2.058 178.329 176.300 -0.047 0.000 0.997 1075 D CA 1.006 54.976 54.000 -0.050 0.000 0.834 1075 D CB -0.155 40.620 40.800 -0.043 0.000 0.956 1075 D HN 0.389 nan 8.370 nan 0.000 0.448 1076 E N 0.022 120.198 120.200 -0.039 0.000 2.077 1076 E HA -0.137 4.213 4.350 0.000 0.000 0.193 1076 E C 2.456 179.036 176.600 -0.034 0.000 0.989 1076 E CA 0.470 56.850 56.400 -0.034 0.000 0.800 1076 E CB -0.145 29.537 29.700 -0.030 0.000 0.746 1076 E HN 0.283 nan 8.360 nan 0.000 0.452 1077 L N 0.835 122.036 121.223 -0.037 0.000 2.131 1077 L HA -0.175 4.166 4.340 0.000 0.000 0.210 1077 L C 2.519 179.368 176.870 -0.034 0.000 1.092 1077 L CA 1.089 55.908 54.840 -0.034 0.000 0.759 1077 L CB -0.510 41.526 42.059 -0.037 0.000 0.903 1077 L HN 0.185 nan 8.230 nan 0.000 0.435 1078 T N -0.663 113.863 114.554 -0.046 0.000 2.746 1078 T HA -0.250 4.100 4.350 0.000 0.000 0.267 1078 T C 1.936 176.608 174.700 -0.046 0.000 1.039 1078 T CA 1.489 63.553 62.100 -0.059 0.000 1.142 1078 T CB -0.082 68.730 68.868 -0.094 0.000 0.866 1078 T HN 0.255 nan 8.240 nan 0.000 0.444 1079 K N 0.606 120.982 120.400 -0.040 0.000 2.057 1079 K HA -0.025 4.295 4.320 0.000 0.000 0.207 1079 K C 2.242 178.838 176.600 -0.007 0.000 1.049 1079 K CA 1.137 57.410 56.287 -0.024 0.000 0.931 1079 K CB -0.247 32.239 32.500 -0.023 0.000 0.714 1079 K HN 0.306 nan 8.250 nan 0.000 0.440 1080 I N 0.685 121.250 120.570 -0.008 0.000 2.142 1080 I HA -0.289 3.881 4.170 0.000 0.000 0.240 1080 I C 2.530 178.655 176.117 0.012 0.000 1.078 1080 I CA 1.260 62.562 61.300 0.003 0.000 1.343 1080 I CB -0.343 37.656 38.000 -0.002 0.000 1.046 1080 I HN 0.225 nan 8.210 nan 0.000 0.405 1081 R N 0.608 121.113 120.500 0.009 0.000 2.094 1081 R HA -0.197 4.143 4.340 0.000 0.000 0.239 1081 R C 2.460 178.784 176.300 0.041 0.000 1.137 1081 R CA 1.610 57.725 56.100 0.024 0.000 0.943 1081 R CB -0.423 29.885 30.300 0.013 0.000 0.850 1081 R HN 0.388 nan 8.270 nan 0.000 0.433 1082 R N 0.222 120.743 120.500 0.036 0.000 2.091 1082 R HA -0.126 4.214 4.340 0.000 0.000 0.238 1082 R C 1.768 178.106 176.300 0.063 0.000 1.136 1082 R CA 1.585 57.722 56.100 0.061 0.000 0.959 1082 R CB -0.176 30.155 30.300 0.052 0.000 0.856 1082 R HN 0.294 nan 8.270 nan 0.000 0.437 1083 D N 0.210 120.636 120.400 0.045 0.000 2.120 1083 D HA -0.068 4.572 4.640 0.000 0.000 0.202 1083 D C 1.496 177.819 176.300 0.038 0.000 0.972 1083 D CA 1.260 55.286 54.000 0.043 0.000 0.837 1083 D CB 0.064 40.883 40.800 0.031 0.000 0.989 1083 D HN 0.202 nan 8.370 nan 0.000 0.469 1084 K N -0.383 120.036 120.400 0.032 0.000 2.361 1084 K HA 0.255 4.575 4.320 0.000 0.000 0.194 1084 K C 0.452 177.067 176.600 0.024 0.000 1.032 1084 K CA 0.163 56.465 56.287 0.025 0.000 1.048 1084 K CB 1.469 33.982 32.500 0.021 0.000 0.842 1084 K HN 0.106 nan 8.250 nan 0.000 0.526 1085 I N 0.519 121.112 120.570 0.038 0.000 2.509 1085 I HA 0.263 4.433 4.170 0.000 0.000 0.293 1085 I C -0.303 175.850 176.117 0.058 0.000 1.020 1085 I CA -0.952 60.375 61.300 0.046 0.000 1.088 1085 I CB 2.228 40.274 38.000 0.076 0.000 1.267 1085 I HN -0.092 nan 8.210 nan 0.000 0.430 1086 G N 5.426 114.242 108.800 0.027 0.000 2.533 1086 G HA2 0.548 4.508 3.960 0.000 0.000 0.310 1086 G HA3 0.548 4.508 3.960 0.000 0.000 0.310 1086 G C -1.467 173.430 174.900 -0.005 0.000 1.266 1086 G CA -0.266 44.848 45.100 0.024 0.000 0.967 1086 G HN 0.374 nan 8.290 nan 0.000 0.493 1087 F N 3.531 123.400 119.950 -0.134 0.000 2.411 1087 F HA 0.507 5.034 4.527 0.000 0.000 0.352 1087 F C -0.054 175.551 175.800 -0.325 0.000 1.123 1087 F CA -0.674 57.146 58.000 -0.299 0.000 1.044 1087 F CB 2.042 40.747 39.000 -0.491 0.000 1.135 1087 F HN 0.229 nan 8.300 nan 0.000 0.461 1088 V N 7.314 127.003 119.914 -0.375 0.000 2.318 1088 V HA 0.215 4.335 4.120 0.000 0.000 0.271 1088 V C -0.169 175.880 176.094 -0.076 0.000 1.030 1088 V CA -0.666 61.563 62.300 -0.117 0.000 0.844 1088 V CB 0.164 31.915 31.823 -0.120 0.000 1.015 1088 V HN 0.511 nan 8.190 nan 0.000 0.460 1089 F N 2.281 122.431 119.950 0.333 0.000 2.418 1089 F HA 0.186 4.713 4.527 0.000 0.000 0.341 1089 F C 1.609 177.536 175.800 0.212 0.000 1.120 1089 F CA 0.201 58.404 58.000 0.340 0.000 1.232 1089 F CB 0.841 40.001 39.000 0.266 0.000 1.175 1089 F HN 0.502 nan 8.300 nan 0.000 0.569 1090 Q N 1.203 121.186 119.800 0.305 0.000 2.083 1090 Q HA -0.199 4.141 4.340 0.000 0.000 0.198 1090 Q C 1.691 177.581 176.000 -0.183 0.000 0.969 1090 Q CA 1.359 57.221 55.803 0.099 0.000 0.838 1090 Q CB -0.059 28.715 28.738 0.060 0.000 0.900 1090 Q HN 0.802 nan 8.270 nan 0.000 0.436 1091 Q N -1.169 118.552 119.800 -0.131 0.000 2.365 1091 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 1091 Q C -0.141 175.633 176.000 -0.378 0.000 0.929 1091 Q CA 0.373 55.953 55.803 -0.371 0.000 0.948 1091 Q CB 0.031 28.674 28.738 -0.159 0.000 1.043 1091 Q HN 0.541 nan 8.270 nan 0.000 0.505 1092 F N -1.614 118.428 119.950 0.154 0.000 2.565 1092 F HA -0.498 4.029 4.527 0.000 0.000 0.684 1092 F C 0.520 176.354 175.800 0.058 0.000 0.487 1092 F CA 0.770 58.853 58.000 0.137 0.000 0.725 1092 F CB -1.552 37.489 39.000 0.068 0.000 1.613 1092 F HN 0.212 nan 8.300 nan 0.000 0.264 1093 N N 1.353 120.106 118.700 0.088 0.000 2.727 1093 N HA -0.152 4.588 4.740 0.000 0.000 0.251 1093 N C -0.918 174.587 175.510 -0.009 0.000 1.040 1093 N CA 1.164 54.153 53.050 -0.101 0.000 0.712 1093 N CB -1.349 36.843 38.487 -0.492 0.000 0.912 1093 N HN 0.390 nan 8.380 nan 0.000 0.545 1094 L N 0.336 121.603 121.223 0.073 0.000 2.375 1094 L HA 0.444 4.784 4.340 0.000 0.000 0.271 1094 L C 1.235 178.125 176.870 0.033 0.000 1.107 1094 L CA -0.718 54.162 54.840 0.067 0.000 0.806 1094 L CB 0.843 42.954 42.059 0.086 0.000 1.146 1094 L HN 0.088 nan 8.230 nan 0.000 0.447 1095 I N 3.516 124.103 120.570 0.027 0.000 2.379 1095 I HA 0.085 4.255 4.170 0.000 0.000 0.290 1095 I C -1.367 174.764 176.117 0.022 0.000 1.063 1095 I CA -1.559 59.752 61.300 0.018 0.000 1.351 1095 I CB 1.095 39.105 38.000 0.017 0.000 1.410 1095 I HN 0.434 nan 8.210 nan 0.000 0.505 1096 P HA -0.188 nan 4.420 nan 0.000 0.216 1096 P C 1.408 178.720 177.300 0.020 0.000 1.154 1096 P CA 1.478 64.592 63.100 0.022 0.000 0.865 1096 P CB 0.190 31.899 31.700 0.016 0.000 0.789 1097 L N -2.440 118.792 121.223 0.015 0.000 2.591 1097 L HA 0.087 4.427 4.340 0.000 0.000 0.228 1097 L C 0.949 177.826 176.870 0.012 0.000 1.133 1097 L CA -0.064 54.783 54.840 0.012 0.000 0.880 1097 L CB -0.317 41.747 42.059 0.008 0.000 1.033 1097 L HN -0.023 nan 8.230 nan 0.000 0.450 1098 L N -0.256 120.976 121.223 0.014 0.000 2.334 1098 L HA 0.313 4.653 4.340 0.000 0.000 0.275 1098 L C 0.841 177.725 176.870 0.024 0.000 1.036 1098 L CA -0.554 54.294 54.840 0.012 0.000 0.807 1098 L CB 1.681 43.743 42.059 0.005 0.000 1.231 1098 L HN 0.093 nan 8.230 nan 0.000 0.438 1099 T N -1.035 113.535 114.554 0.026 0.000 2.726 1099 T HA 0.264 4.614 4.350 0.000 0.000 0.294 1099 T C 1.259 175.987 174.700 0.046 0.000 1.013 1099 T CA -0.013 62.114 62.100 0.046 0.000 0.996 1099 T CB 1.165 70.062 68.868 0.048 0.000 1.016 1099 T HN 0.651 nan 8.240 nan 0.000 0.529 1100 A N 0.405 123.264 122.820 0.065 0.000 1.883 1100 A HA -0.033 4.287 4.320 0.000 0.000 0.217 1100 A C 2.240 179.841 177.584 0.029 0.000 1.186 1100 A CA 1.820 53.885 52.037 0.046 0.000 0.624 1100 A CB -1.207 17.828 19.000 0.057 0.000 0.822 1100 A HN 0.817 nan 8.150 nan 0.000 0.444 1101 L N 0.050 121.292 121.223 0.032 0.000 2.012 1101 L HA -0.182 4.158 4.340 0.000 0.000 0.210 1101 L C 2.286 179.158 176.870 0.004 0.000 1.073 1101 L CA 2.521 57.370 54.840 0.016 0.000 0.748 1101 L CB -0.642 41.426 42.059 0.015 0.000 0.891 1101 L HN 0.549 nan 8.230 nan 0.000 0.431 1102 E N -0.873 119.329 120.200 0.004 0.000 2.110 1102 E HA -0.202 4.148 4.350 0.000 0.000 0.193 1102 E C 1.951 178.541 176.600 -0.017 0.000 0.988 1102 E CA 1.021 57.414 56.400 -0.012 0.000 0.804 1102 E CB -0.229 29.465 29.700 -0.010 0.000 0.745 1102 E HN 0.536 nan 8.360 nan 0.000 0.458 1103 N N 0.433 119.133 118.700 0.001 0.000 2.166 1103 N HA -0.123 4.617 4.740 0.000 0.000 0.186 1103 N C 1.860 177.377 175.510 0.011 0.000 1.019 1103 N CA 0.978 54.034 53.050 0.010 0.000 0.856 1103 N CB 0.142 38.644 38.487 0.026 0.000 0.993 1103 N HN 0.038 nan 8.380 nan 0.000 0.426 1104 V N 1.467 121.386 119.914 0.008 0.000 2.488 1104 V HA -0.109 4.011 4.120 0.000 0.000 0.246 1104 V C 1.879 177.970 176.094 -0.006 0.000 1.046 1104 V CA 1.246 63.552 62.300 0.009 0.000 1.053 1104 V CB -0.362 31.464 31.823 0.005 0.000 0.679 1104 V HN 0.249 nan 8.190 nan 0.000 0.458 1105 E N -0.140 120.046 120.200 -0.023 0.000 2.333 1105 E HA -0.208 4.142 4.350 0.000 0.000 0.198 1105 E C 2.019 178.571 176.600 -0.081 0.000 1.007 1105 E CA 0.689 57.064 56.400 -0.043 0.000 0.845 1105 E CB -0.108 29.565 29.700 -0.046 0.000 0.766 1105 E HN 0.373 nan 8.360 nan 0.000 0.507 1106 L N 1.696 122.858 121.223 -0.102 0.000 1.955 1106 L HA -0.143 4.197 4.340 0.000 0.000 0.213 1106 L C -0.864 175.891 176.870 -0.192 0.000 1.072 1106 L CA 2.093 56.799 54.840 -0.223 0.000 0.755 1106 L CB -0.947 41.012 42.059 -0.166 0.000 0.888 1106 L HN 0.081 nan 8.230 nan 0.000 0.432 1107 P HA -0.149 nan 4.420 nan 0.000 0.226 1107 P C 1.929 179.298 177.300 0.116 0.000 1.153 1107 P CA 0.941 64.126 63.100 0.141 0.000 0.777 1107 P CB -0.005 31.787 31.700 0.152 0.000 0.794 1108 L N -0.079 121.174 121.223 0.050 0.000 2.027 1108 L HA -0.050 4.290 4.340 0.000 0.000 0.206 1108 L C 2.428 179.359 176.870 0.101 0.000 1.074 1108 L CA 1.703 56.576 54.840 0.055 0.000 0.745 1108 L CB -1.162 40.900 42.059 0.006 0.000 0.898 1108 L HN -0.218 nan 8.230 nan 0.000 0.433 1109 I N -1.491 119.102 120.570 0.038 0.000 2.353 1109 I HA -0.260 3.910 4.170 0.000 0.000 0.248 1109 I C 2.199 178.403 176.117 0.145 0.000 1.119 1109 I CA 1.207 62.544 61.300 0.062 0.000 1.417 1109 I CB -0.312 37.647 38.000 -0.068 0.000 1.078 1109 I HN 0.184 nan 8.210 nan 0.000 0.421 1110 F N 1.029 121.023 119.950 0.073 0.000 2.146 1110 F HA -0.232 4.295 4.527 0.000 0.000 0.298 1110 F C 2.697 178.529 175.800 0.053 0.000 1.096 1110 F CA 1.075 59.106 58.000 0.052 0.000 1.275 1110 F CB -0.082 38.944 39.000 0.044 0.000 1.008 1110 F HN -0.046 nan 8.300 nan 0.000 0.480 1111 K N 0.140 120.703 120.400 0.271 0.000 2.007 1111 K HA -0.214 4.106 4.320 0.000 0.000 0.206 1111 K C 0.476 177.179 176.600 0.172 0.000 1.047 1111 K CA 0.530 56.925 56.287 0.180 0.000 0.937 1111 K CB -0.514 32.078 32.500 0.154 0.000 0.718 1111 K HN 0.046 nan 8.250 nan 0.000 0.438 1112 Y N 3.068 123.411 120.300 0.071 0.000 2.804 1112 Y HA -0.134 4.416 4.550 0.000 0.000 0.338 1112 Y C 0.941 176.872 175.900 0.050 0.000 1.252 1112 Y CA 0.213 58.342 58.100 0.049 0.000 1.576 1112 Y CB 0.364 38.845 38.460 0.034 0.000 1.223 1112 Y HN 0.089 nan 8.280 nan 0.000 0.536 1113 R N 3.619 123.819 120.500 -0.501 0.000 2.066 1113 R HA -0.046 4.294 4.340 0.000 0.000 0.232 1113 R C 1.474 177.411 176.300 -0.605 0.000 1.131 1113 R CA 0.995 56.832 56.100 -0.438 0.000 0.955 1113 R CB -0.446 29.700 30.300 -0.256 0.000 0.851 1113 R HN 0.844 nan 8.270 nan 0.000 0.432 1114 G N 0.126 108.243 108.800 -1.139 0.000 2.504 1114 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 1114 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 1114 G C -0.951 173.758 174.900 -0.319 0.000 1.451 1114 G CA -0.161 44.572 45.100 -0.611 0.000 1.059 1114 G HN 0.335 nan 8.290 nan 0.000 0.550 1115 A N -0.310 122.532 122.820 0.036 0.000 2.280 1115 A HA 0.591 4.911 4.320 0.000 0.000 0.320 1115 A C -0.030 177.738 177.584 0.306 0.000 1.366 1115 A CA -0.397 51.729 52.037 0.148 0.000 0.938 1115 A CB 0.264 19.309 19.000 0.075 0.000 1.157 1115 A HN 0.588 nan 8.150 nan 0.000 0.536 1116 M N 3.845 123.659 119.600 0.358 0.000 2.180 1116 M HA 0.312 4.792 4.480 0.000 0.000 0.358 1116 M C 0.688 177.027 176.300 0.065 0.000 1.233 1116 M CA -0.205 55.195 55.300 0.166 0.000 1.114 1116 M CB 0.750 33.361 32.600 0.018 0.000 1.594 1116 M HN 0.795 nan 8.290 nan 0.000 0.467 1117 S N 3.333 119.048 115.700 0.025 0.000 2.579 1117 S HA 0.224 4.694 4.470 0.000 0.000 0.275 1117 S C 1.178 175.775 174.600 -0.005 0.000 1.345 1117 S CA -0.367 57.840 58.200 0.012 0.000 1.031 1117 S CB 1.004 64.206 63.200 0.003 0.000 0.892 1117 S HN 0.935 nan 8.310 nan 0.000 0.529 1118 G N 0.211 109.010 108.800 -0.003 0.000 2.462 1118 G HA2 -0.210 3.751 3.960 0.000 0.000 0.220 1118 G HA3 -0.210 3.751 3.960 0.000 0.000 0.220 1118 G C 1.164 176.054 174.900 -0.016 0.000 1.121 1118 G CA 0.831 45.926 45.100 -0.009 0.000 0.758 1118 G HN 0.894 nan 8.290 nan 0.000 0.559 1119 E N 0.069 120.259 120.200 -0.017 0.000 2.072 1119 E HA -0.100 4.250 4.350 0.000 0.000 0.190 1119 E C 2.216 178.797 176.600 -0.031 0.000 0.982 1119 E CA 0.810 57.198 56.400 -0.020 0.000 0.803 1119 E CB -0.159 29.531 29.700 -0.016 0.000 0.755 1119 E HN 0.566 nan 8.360 nan 0.000 0.453 1120 E N 0.084 120.259 120.200 -0.043 0.000 2.208 1120 E HA -0.136 4.214 4.350 0.000 0.000 0.193 1120 E C 2.134 178.692 176.600 -0.070 0.000 0.988 1120 E CA 0.322 56.682 56.400 -0.066 0.000 0.828 1120 E CB 0.214 29.855 29.700 -0.099 0.000 0.763 1120 E HN 0.187 nan 8.360 nan 0.000 0.478 1121 R N 0.197 120.663 120.500 -0.057 0.000 2.061 1121 R HA -0.080 4.260 4.340 0.000 0.000 0.230 1121 R C 2.583 178.861 176.300 -0.037 0.000 1.140 1121 R CA 0.922 56.992 56.100 -0.049 0.000 0.940 1121 R CB -0.484 29.795 30.300 -0.035 0.000 0.839 1121 R HN 0.079 nan 8.270 nan 0.000 0.429 1122 R N 1.596 122.079 120.500 -0.029 0.000 2.083 1122 R HA -0.177 4.163 4.340 0.000 0.000 0.237 1122 R C 2.333 178.619 176.300 -0.023 0.000 1.137 1122 R CA 1.827 57.914 56.100 -0.022 0.000 0.951 1122 R CB -0.169 30.120 30.300 -0.017 0.000 0.851 1122 R HN 0.108 nan 8.270 nan 0.000 0.434 1123 K N 0.412 120.795 120.400 -0.028 0.000 2.001 1123 K HA -0.211 4.109 4.320 0.000 0.000 0.214 1123 K C 2.197 178.780 176.600 -0.030 0.000 1.050 1123 K CA 1.814 58.084 56.287 -0.028 0.000 0.934 1123 K CB -0.116 32.365 32.500 -0.031 0.000 0.718 1123 K HN 0.156 nan 8.250 nan 0.000 0.443 1124 R N -0.049 120.427 120.500 -0.039 0.000 2.083 1124 R HA -0.124 4.216 4.340 0.000 0.000 0.237 1124 R C 2.485 178.769 176.300 -0.028 0.000 1.137 1124 R CA 1.350 57.427 56.100 -0.039 0.000 0.951 1124 R CB -0.467 29.799 30.300 -0.057 0.000 0.851 1124 R HN 0.335 nan 8.270 nan 0.000 0.434 1125 A N 1.303 124.107 122.820 -0.026 0.000 1.908 1125 A HA -0.161 4.159 4.320 0.000 0.000 0.218 1125 A C 2.203 179.780 177.584 -0.012 0.000 1.181 1125 A CA 1.282 53.309 52.037 -0.017 0.000 0.627 1125 A CB -0.605 18.386 19.000 -0.015 0.000 0.818 1125 A HN 0.194 nan 8.150 nan 0.000 0.445 1126 L N -0.700 120.515 121.223 -0.013 0.000 2.046 1126 L HA -0.233 4.107 4.340 0.000 0.000 0.208 1126 L C 2.632 179.496 176.870 -0.010 0.000 1.077 1126 L CA 1.750 56.584 54.840 -0.009 0.000 0.747 1126 L CB -0.654 41.398 42.059 -0.011 0.000 0.896 1126 L HN 0.496 nan 8.230 nan 0.000 0.432 1127 E N -0.635 119.557 120.200 -0.014 0.000 2.085 1127 E HA -0.253 4.097 4.350 0.000 0.000 0.194 1127 E C 2.309 178.902 176.600 -0.012 0.000 0.994 1127 E CA 1.715 58.107 56.400 -0.013 0.000 0.801 1127 E CB -0.280 29.410 29.700 -0.017 0.000 0.743 1127 E HN 0.563 nan 8.360 nan 0.000 0.453 1128 C N 0.718 120.011 119.300 -0.013 0.000 2.429 1128 C HA -0.095 4.365 4.460 0.000 0.000 0.277 1128 C C 2.640 177.622 174.990 -0.013 0.000 1.262 1128 C CA 0.364 59.375 59.018 -0.012 0.000 1.733 1128 C CB -0.915 26.819 27.740 -0.009 0.000 2.010 1128 C HN 0.389 nan 8.230 nan 0.000 0.483 1129 L N 0.921 122.138 121.223 -0.009 0.000 2.083 1129 L HA -0.178 4.162 4.340 0.000 0.000 0.209 1129 L C 2.722 179.588 176.870 -0.006 0.000 1.083 1129 L CA 1.610 56.445 54.840 -0.007 0.000 0.752 1129 L CB -0.658 41.403 42.059 0.003 0.000 0.899 1129 L HN 0.426 nan 8.230 nan 0.000 0.433 1130 K N 0.364 120.761 120.400 -0.005 0.000 2.057 1130 K HA -0.169 4.151 4.320 0.000 0.000 0.206 1130 K C 2.170 178.765 176.600 -0.008 0.000 1.050 1130 K CA 1.338 57.623 56.287 -0.004 0.000 0.935 1130 K CB -0.036 32.461 32.500 -0.004 0.000 0.715 1130 K HN 0.212 nan 8.250 nan 0.000 0.439 1131 M N 0.310 119.903 119.600 -0.012 0.000 2.213 1131 M HA -0.095 4.385 4.480 0.000 0.000 0.263 1131 M C 1.903 178.190 176.300 -0.023 0.000 1.062 1131 M CA 1.443 56.733 55.300 -0.015 0.000 1.105 1131 M CB -0.075 32.515 32.600 -0.017 0.000 1.385 1131 M HN 0.226 nan 8.290 nan 0.000 0.417 1132 A N -0.398 122.406 122.820 -0.026 0.000 2.276 1132 A HA 0.008 4.328 4.320 0.000 0.000 0.212 1132 A C 0.493 178.054 177.584 -0.039 0.000 1.230 1132 A CA 0.247 52.261 52.037 -0.039 0.000 0.844 1132 A CB -0.296 18.677 19.000 -0.044 0.000 0.860 1132 A HN 0.524 nan 8.150 nan 0.000 0.486 1133 E N -2.421 117.764 120.200 -0.024 0.000 2.971 1133 E HA -0.224 4.126 4.350 0.000 0.000 0.278 1133 E C -0.320 176.274 176.600 -0.011 0.000 1.009 1133 E CA 0.754 57.144 56.400 -0.017 0.000 0.862 1133 E CB -2.021 27.664 29.700 -0.025 0.000 1.436 1133 E HN 0.509 nan 8.360 nan 0.000 0.434 1134 L N 1.475 122.695 121.223 -0.004 0.000 2.272 1134 L HA 0.266 4.606 4.340 0.000 0.000 0.289 1134 L C 0.241 177.162 176.870 0.085 0.000 1.032 1134 L CA -0.443 54.411 54.840 0.024 0.000 0.810 1134 L CB 1.001 43.055 42.059 -0.008 0.000 1.205 1134 L HN -0.125 nan 8.230 nan 0.000 0.422 1135 E N 2.636 122.942 120.200 0.177 0.000 2.452 1135 E HA -0.084 4.266 4.350 0.000 0.000 0.261 1135 E C 0.876 177.511 176.600 0.060 0.000 0.987 1135 E CA 0.610 57.087 56.400 0.128 0.000 0.926 1135 E CB 0.435 30.229 29.700 0.157 0.000 0.934 1135 E HN 0.668 nan 8.360 nan 0.000 0.452 1136 E N 3.390 123.584 120.200 -0.011 0.000 2.219 1136 E HA -0.312 4.038 4.350 0.000 0.000 0.198 1136 E C 1.613 178.160 176.600 -0.087 0.000 0.998 1136 E CA 1.401 57.782 56.400 -0.032 0.000 0.818 1136 E CB 0.085 29.765 29.700 -0.033 0.000 0.741 1136 E HN 0.512 nan 8.360 nan 0.000 0.477 1137 R N -0.692 119.681 120.500 -0.211 0.000 2.285 1137 R HA -0.098 4.242 4.340 0.000 0.000 0.213 1137 R C 1.269 177.298 176.300 -0.452 0.000 1.068 1137 R CA 1.250 57.145 56.100 -0.342 0.000 1.004 1137 R CB -0.359 29.659 30.300 -0.470 0.000 0.873 1137 R HN 0.186 nan 8.270 nan 0.000 0.467 1138 F N 0.567 120.452 119.950 -0.109 0.000 2.749 1138 F HA 0.359 4.886 4.527 0.000 0.000 0.300 1138 F C 2.406 178.158 175.800 -0.080 0.000 1.103 1138 F CA 0.077 57.913 58.000 -0.275 0.000 1.342 1138 F CB 0.318 39.101 39.000 -0.362 0.000 1.098 1138 F HN 0.103 nan 8.300 nan 0.000 0.586 1139 A N 0.186 123.064 122.820 0.097 0.000 2.024 1139 A HA -0.227 4.094 4.320 0.000 0.000 0.220 1139 A C 1.977 179.625 177.584 0.107 0.000 1.164 1139 A CA 1.726 53.812 52.037 0.082 0.000 0.643 1139 A CB -0.647 18.377 19.000 0.038 0.000 0.806 1139 A HN 0.427 nan 8.150 nan 0.000 0.451 1140 N N -1.124 117.669 118.700 0.156 0.000 2.336 1140 N HA 0.004 4.744 4.740 0.000 0.000 0.189 1140 N C -0.330 175.290 175.510 0.183 0.000 1.113 1140 N CA -0.046 53.087 53.050 0.138 0.000 0.858 1140 N CB 0.065 38.602 38.487 0.084 0.000 0.970 1140 N HN 0.644 nan 8.380 nan 0.000 0.471 1141 H N 1.044 120.158 119.070 0.074 0.000 2.562 1141 H HA 0.182 4.738 4.556 0.000 0.000 0.352 1141 H C 0.131 175.491 175.328 0.054 0.000 1.125 1141 H CA 0.114 56.211 56.048 0.082 0.000 1.379 1141 H CB 1.337 31.186 29.762 0.146 0.000 1.464 1141 H HN -0.080 nan 8.280 nan 0.000 0.563 1142 K N 2.622 123.108 120.400 0.143 0.000 2.090 1142 K HA 0.096 4.416 4.320 0.000 0.000 0.250 1142 K C -1.683 174.975 176.600 0.096 0.000 1.004 1142 K CA -1.696 54.644 56.287 0.088 0.000 0.919 1142 K CB 0.629 33.158 32.500 0.049 0.000 1.045 1142 K HN 0.341 nan 8.250 nan 0.000 0.471 1143 P HA -0.225 nan 4.420 nan 0.000 0.216 1143 P C 0.615 177.955 177.300 0.066 0.000 1.154 1143 P CA 1.530 64.667 63.100 0.061 0.000 0.865 1143 P CB 0.036 31.772 31.700 0.061 0.000 0.789 1144 N N -0.622 118.114 118.700 0.061 0.000 2.550 1144 N HA -0.149 4.591 4.740 0.000 0.000 0.186 1144 N C 1.008 176.557 175.510 0.065 0.000 1.110 1144 N CA 1.010 54.093 53.050 0.055 0.000 0.912 1144 N CB -1.009 37.502 38.487 0.039 0.000 0.968 1144 N HN 0.301 nan 8.380 nan 0.000 0.448 1145 Q N -0.206 119.652 119.800 0.096 0.000 2.198 1145 Q HA 0.378 4.718 4.340 0.000 0.000 0.209 1145 Q C -0.373 175.771 176.000 0.240 0.000 0.848 1145 Q CA -0.085 55.807 55.803 0.148 0.000 0.974 1145 Q CB 0.814 29.620 28.738 0.113 0.000 1.115 1145 Q HN 0.327 nan 8.270 nan 0.000 0.494 1146 L N 0.355 121.643 121.223 0.108 0.000 2.341 1146 L HA 0.446 4.786 4.340 0.000 0.000 0.267 1146 L C 0.328 177.171 176.870 -0.045 0.000 1.009 1146 L CA -0.971 53.861 54.840 -0.013 0.000 0.819 1146 L CB 1.962 43.977 42.059 -0.073 0.000 1.323 1146 L HN 0.039 nan 8.230 nan 0.000 0.425 1147 S N -0.042 115.583 115.700 -0.125 0.000 2.624 1147 S HA 0.222 4.692 4.470 0.000 0.000 0.263 1147 S C 1.174 175.733 174.600 -0.067 0.000 1.287 1147 S CA -0.084 58.066 58.200 -0.083 0.000 0.990 1147 S CB 1.328 64.456 63.200 -0.120 0.000 0.950 1147 S HN 0.805 nan 8.310 nan 0.000 0.561 1148 G N 0.567 109.370 108.800 0.004 0.000 2.440 1148 G HA2 -0.044 3.916 3.960 0.000 0.000 0.218 1148 G HA3 -0.044 3.916 3.960 0.000 0.000 0.218 1148 G C 1.311 176.180 174.900 -0.052 0.000 1.154 1148 G CA 0.655 45.806 45.100 0.087 0.000 0.767 1148 G HN 1.006 nan 8.290 nan 0.000 0.552 1149 G N -0.139 108.609 108.800 -0.087 0.000 2.421 1149 G HA2 -0.080 3.880 3.960 0.000 0.000 0.217 1149 G HA3 -0.080 3.880 3.960 0.000 0.000 0.217 1149 G C 1.790 176.546 174.900 -0.241 0.000 1.143 1149 G CA 0.916 45.931 45.100 -0.142 0.000 0.784 1149 G HN 0.515 nan 8.290 nan 0.000 0.541 1150 Q N -0.208 119.431 119.800 -0.269 0.000 2.079 1150 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 1150 Q C 2.707 178.517 176.000 -0.317 0.000 0.974 1150 Q CA 1.153 56.759 55.803 -0.329 0.000 0.840 1150 Q CB -0.132 28.329 28.738 -0.460 0.000 0.898 1150 Q HN 0.543 nan 8.270 nan 0.000 0.430 1151 Q N 0.440 120.032 119.800 -0.346 0.000 2.124 1151 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 1151 Q C 2.070 177.589 176.000 -0.803 0.000 0.977 1151 Q CA 1.264 56.805 55.803 -0.437 0.000 0.850 1151 Q CB -0.059 28.490 28.738 -0.315 0.000 0.901 1151 Q HN 0.378 nan 8.270 nan 0.000 0.429 1152 Q N 0.776 119.939 119.800 -1.063 0.000 2.124 1152 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 1152 Q C 1.904 177.664 176.000 -0.399 0.000 0.977 1152 Q CA 1.229 56.455 55.803 -0.961 0.000 0.850 1152 Q CB 0.155 28.576 28.738 -0.528 0.000 0.901 1152 Q HN 0.228 nan 8.270 nan 0.000 0.429 1153 R N -0.828 119.493 120.500 -0.298 0.000 2.115 1153 R HA -0.073 4.267 4.340 0.000 0.000 0.230 1153 R C 2.224 178.441 176.300 -0.137 0.000 1.111 1153 R CA 1.210 57.204 56.100 -0.176 0.000 0.976 1153 R CB -0.017 30.195 30.300 -0.148 0.000 0.870 1153 R HN 0.155 nan 8.270 nan 0.000 0.445 1154 V N 0.816 120.632 119.914 -0.162 0.000 2.427 1154 V HA -0.205 3.915 4.120 0.000 0.000 0.248 1154 V C 2.401 178.467 176.094 -0.047 0.000 1.051 1154 V CA 1.890 64.137 62.300 -0.088 0.000 1.048 1154 V CB -0.642 31.135 31.823 -0.076 0.000 0.666 1154 V HN 0.375 nan 8.190 nan 0.000 0.456 1155 A N 0.104 122.880 122.820 -0.073 0.000 1.902 1155 A HA -0.162 4.158 4.320 0.000 0.000 0.217 1155 A C 2.188 179.800 177.584 0.047 0.000 1.181 1155 A CA 1.876 53.944 52.037 0.051 0.000 0.623 1155 A CB -0.509 18.565 19.000 0.122 0.000 0.818 1155 A HN 0.512 nan 8.150 nan 0.000 0.443 1156 I N -0.352 120.206 120.570 -0.019 0.000 2.202 1156 I HA -0.248 3.922 4.170 0.000 0.000 0.242 1156 I C 2.988 179.094 176.117 -0.019 0.000 1.091 1156 I CA 0.979 62.262 61.300 -0.028 0.000 1.368 1156 I CB -0.399 37.567 38.000 -0.058 0.000 1.058 1156 I HN 0.348 nan 8.210 nan 0.000 0.410 1157 A N 0.847 123.654 122.820 -0.022 0.000 1.908 1157 A HA -0.271 4.049 4.320 0.000 0.000 0.218 1157 A C 2.447 180.037 177.584 0.009 0.000 1.181 1157 A CA 1.933 53.962 52.037 -0.012 0.000 0.627 1157 A CB -0.721 18.270 19.000 -0.015 0.000 0.818 1157 A HN 0.356 nan 8.150 nan 0.000 0.445 1158 R N -0.441 120.077 120.500 0.029 0.000 2.105 1158 R HA -0.116 4.224 4.340 0.000 0.000 0.239 1158 R C 2.224 178.565 176.300 0.069 0.000 1.135 1158 R CA 1.414 57.549 56.100 0.059 0.000 0.967 1158 R CB -0.391 29.967 30.300 0.096 0.000 0.861 1158 R HN 0.454 nan 8.270 nan 0.000 0.442 1159 A N 0.636 123.491 122.820 0.059 0.000 2.019 1159 A HA -0.079 4.241 4.320 0.000 0.000 0.219 1159 A C 2.042 179.635 177.584 0.015 0.000 1.164 1159 A CA 1.001 53.063 52.037 0.042 0.000 0.644 1159 A CB -0.283 18.715 19.000 -0.004 0.000 0.805 1159 A HN 0.345 nan 8.150 nan 0.000 0.449 1160 L N -1.257 119.968 121.223 0.004 0.000 2.341 1160 L HA -0.001 4.340 4.340 0.000 0.000 0.214 1160 L C 2.933 179.807 176.870 0.006 0.000 1.115 1160 L CA 0.500 55.337 54.840 -0.006 0.000 0.820 1160 L CB -0.566 41.483 42.059 -0.016 0.000 0.944 1160 L HN 0.392 nan 8.230 nan 0.000 0.452 1161 A N 2.171 125.002 122.820 0.018 0.000 1.884 1161 A HA -0.271 4.050 4.320 0.000 0.000 0.219 1161 A C 1.831 179.430 177.584 0.025 0.000 1.197 1161 A CA 2.418 54.466 52.037 0.019 0.000 0.637 1161 A CB -0.887 18.130 19.000 0.028 0.000 0.827 1161 A HN 0.665 nan 8.150 nan 0.000 0.450 1162 N N -0.209 118.517 118.700 0.043 0.000 2.434 1162 N HA -0.067 4.673 4.740 0.000 0.000 0.196 1162 N C 0.180 175.713 175.510 0.037 0.000 1.183 1162 N CA 0.679 53.762 53.050 0.054 0.000 0.849 1162 N CB -1.121 37.414 38.487 0.079 0.000 0.992 1162 N HN 0.467 nan 8.380 nan 0.000 0.460 1163 N N 0.916 119.628 118.700 0.019 0.000 2.698 1163 N HA -0.130 4.610 4.740 0.000 0.000 0.258 1163 N C -2.438 173.078 175.510 0.011 0.000 0.978 1163 N CA 0.301 53.355 53.050 0.008 0.000 0.777 1163 N CB -0.441 38.050 38.487 0.007 0.000 0.907 1163 N HN 0.405 nan 8.380 nan 0.000 0.543 1164 P HA 0.168 nan 4.420 nan 0.000 0.274 1164 P C -2.054 175.241 177.300 -0.008 0.000 1.231 1164 P CA -1.205 61.900 63.100 0.009 0.000 0.790 1164 P CB 1.094 32.801 31.700 0.012 0.000 0.951 1165 P HA 0.073 nan 4.420 nan 0.000 0.225 1165 P C 0.431 177.711 177.300 -0.034 0.000 1.156 1165 P CA 1.098 64.189 63.100 -0.015 0.000 0.787 1165 P CB 0.465 32.163 31.700 -0.004 0.000 0.802 1166 I N 0.376 120.925 120.570 -0.035 0.000 2.433 1166 I HA 0.361 4.531 4.170 0.000 0.000 0.292 1166 I C 0.078 176.147 176.117 -0.080 0.000 1.001 1166 I CA -1.024 60.241 61.300 -0.058 0.000 1.119 1166 I CB 2.363 40.341 38.000 -0.036 0.000 1.289 1166 I HN -0.301 nan 8.210 nan 0.000 0.438 1167 I N 6.986 127.475 120.570 -0.136 0.000 2.418 1167 I HA 0.391 4.561 4.170 0.000 0.000 0.287 1167 I C -0.809 175.161 176.117 -0.246 0.000 1.008 1167 I CA -0.476 60.718 61.300 -0.176 0.000 1.104 1167 I CB 1.593 39.478 38.000 -0.193 0.000 1.264 1167 I HN 0.296 nan 8.210 nan 0.000 0.438 1168 L N 6.487 127.520 121.223 -0.317 0.000 2.298 1168 L HA 0.733 5.073 4.340 0.000 0.000 0.284 1168 L C -0.088 176.380 176.870 -0.670 0.000 1.013 1168 L CA -0.575 53.976 54.840 -0.482 0.000 0.824 1168 L CB 1.665 43.386 42.059 -0.564 0.000 1.221 1168 L HN 0.625 nan 8.230 nan 0.000 0.418 1169 A N 1.942 124.472 122.820 -0.483 0.000 2.291 1169 A HA 0.447 4.767 4.320 0.000 0.000 0.311 1169 A C -0.943 176.449 177.584 -0.320 0.000 1.224 1169 A CA -0.503 51.300 52.037 -0.390 0.000 0.821 1169 A CB 0.924 19.782 19.000 -0.237 0.000 1.172 1169 A HN 0.614 nan 8.150 nan 0.000 0.494 1170 D N 2.988 123.205 120.400 -0.306 0.000 2.411 1170 D HA 0.231 4.871 4.640 0.000 0.000 0.225 1170 D C -0.061 176.207 176.300 -0.052 0.000 1.156 1170 D CA 0.531 54.437 54.000 -0.156 0.000 0.874 1170 D CB 0.189 40.946 40.800 -0.071 0.000 1.034 1170 D HN 0.593 nan 8.370 nan 0.000 0.502 1171 Q N 2.449 122.211 119.800 -0.063 0.000 2.443 1171 Q HA -0.161 4.179 4.340 0.000 0.000 0.337 1171 Q C -1.607 174.411 176.000 0.030 0.000 1.401 1171 Q CA 0.259 56.052 55.803 -0.017 0.000 0.943 1171 Q CB -0.853 27.889 28.738 0.007 0.000 1.177 1171 Q HN 0.545 nan 8.270 nan 0.000 0.394 1172 P HA -0.157 nan 4.420 nan 0.000 0.228 1172 P C 0.987 178.293 177.300 0.010 0.000 1.151 1172 P CA 1.825 64.927 63.100 0.003 0.000 0.770 1172 P CB 0.132 31.799 31.700 -0.055 0.000 0.786 1173 T N -6.137 108.425 114.554 0.014 0.000 3.040 1173 T HA 0.293 4.643 4.350 0.000 0.000 0.266 1173 T C 1.918 176.645 174.700 0.046 0.000 1.005 1173 T CA 0.411 62.518 62.100 0.011 0.000 0.906 1173 T CB -0.680 68.181 68.868 -0.011 0.000 1.082 1173 T HN -0.009 nan 8.240 nan 0.000 0.531 1174 G N 1.625 110.473 108.800 0.080 0.000 2.485 1174 G HA2 0.076 4.036 3.960 0.000 0.000 0.221 1174 G HA3 0.076 4.036 3.960 0.000 0.000 0.221 1174 G C 1.284 176.247 174.900 0.105 0.000 1.115 1174 G CA 0.594 45.753 45.100 0.099 0.000 0.751 1174 G HN 0.792 nan 8.290 nan 0.000 0.567 1175 A N -0.602 122.294 122.820 0.125 0.000 2.535 1175 A HA 0.681 5.001 4.320 0.000 0.000 0.273 1175 A C 0.335 177.944 177.584 0.042 0.000 1.267 1175 A CA -0.365 51.740 52.037 0.114 0.000 0.940 1175 A CB 0.205 19.338 19.000 0.221 0.000 1.101 1175 A HN 0.232 nan 8.150 nan 0.000 0.521 1176 L N 1.312 122.550 121.223 0.024 0.000 2.334 1176 L HA 0.343 4.683 4.340 0.000 0.000 0.273 1176 L C -0.395 176.477 176.870 0.003 0.000 1.013 1176 L CA -1.164 53.673 54.840 -0.005 0.000 0.816 1176 L CB 1.635 43.681 42.059 -0.022 0.000 1.278 1176 L HN 0.416 nan 8.230 nan 0.000 0.431 1177 D N 0.219 120.616 120.400 -0.004 0.000 2.368 1177 D HA -0.025 4.615 4.640 0.000 0.000 0.240 1177 D C 0.950 177.254 176.300 0.007 0.000 1.169 1177 D CA -0.050 53.952 54.000 0.004 0.000 0.906 1177 D CB 1.267 42.067 40.800 0.000 0.000 1.187 1177 D HN 0.624 nan 8.370 nan 0.000 0.435 1178 S N 1.138 116.848 115.700 0.016 0.000 2.400 1178 S HA -0.217 4.253 4.470 0.000 0.000 0.232 1178 S C 1.511 176.123 174.600 0.021 0.000 1.025 1178 S CA 0.605 58.819 58.200 0.023 0.000 0.993 1178 S CB -0.186 63.033 63.200 0.032 0.000 0.808 1178 S HN 0.385 nan 8.310 nan 0.000 0.478 1179 K N 1.333 121.743 120.400 0.016 0.000 2.025 1179 K HA 0.016 4.336 4.320 0.000 0.000 0.207 1179 K C 2.438 179.041 176.600 0.005 0.000 1.049 1179 K CA 1.759 58.055 56.287 0.016 0.000 0.933 1179 K CB -1.371 31.137 32.500 0.014 0.000 0.714 1179 K HN 0.527 nan 8.250 nan 0.000 0.438 1180 T N 0.350 114.900 114.554 -0.006 0.000 2.777 1180 T HA -0.094 4.257 4.350 0.000 0.000 0.266 1180 T C 1.952 176.633 174.700 -0.032 0.000 1.040 1180 T CA 1.496 63.584 62.100 -0.020 0.000 1.141 1180 T CB -0.523 68.326 68.868 -0.031 0.000 0.868 1180 T HN 0.432 nan 8.240 nan 0.000 0.444 1181 G N 1.397 110.179 108.800 -0.029 0.000 2.440 1181 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 1181 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 1181 G C 1.454 176.306 174.900 -0.080 0.000 1.154 1181 G CA 1.299 46.370 45.100 -0.048 0.000 0.767 1181 G HN 0.544 nan 8.290 nan 0.000 0.552 1182 E N 0.974 121.155 120.200 -0.032 0.000 2.085 1182 E HA -0.126 4.224 4.350 0.000 0.000 0.194 1182 E C 2.361 178.936 176.600 -0.042 0.000 0.994 1182 E CA 1.551 57.947 56.400 -0.007 0.000 0.801 1182 E CB -0.271 29.473 29.700 0.073 0.000 0.743 1182 E HN 0.456 nan 8.360 nan 0.000 0.453 1183 K N -0.087 120.297 120.400 -0.026 0.000 2.097 1183 K HA -0.087 4.233 4.320 0.000 0.000 0.206 1183 K C 2.027 178.590 176.600 -0.062 0.000 1.049 1183 K CA 1.211 57.484 56.287 -0.023 0.000 0.933 1183 K CB -0.130 32.361 32.500 -0.014 0.000 0.717 1183 K HN 0.203 nan 8.250 nan 0.000 0.442 1184 I N 0.997 121.512 120.570 -0.093 0.000 2.226 1184 I HA -0.225 3.945 4.170 0.000 0.000 0.245 1184 I C 2.141 178.153 176.117 -0.174 0.000 1.100 1184 I CA 1.418 62.651 61.300 -0.111 0.000 1.374 1184 I CB -0.692 37.244 38.000 -0.106 0.000 1.057 1184 I HN 0.236 nan 8.210 nan 0.000 0.413 1185 M N -0.147 119.255 119.600 -0.330 0.000 2.229 1185 M HA -0.127 4.353 4.480 0.000 0.000 0.264 1185 M C 2.107 178.150 176.300 -0.429 0.000 1.063 1185 M CA 1.265 56.167 55.300 -0.664 0.000 1.114 1185 M CB -1.145 30.491 32.600 -1.607 0.000 1.387 1185 M HN 0.255 nan 8.290 nan 0.000 0.420 1186 Q N -0.058 119.646 119.800 -0.160 0.000 2.123 1186 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 1186 Q C 2.228 178.261 176.000 0.056 0.000 0.966 1186 Q CA 1.005 56.855 55.803 0.078 0.000 0.845 1186 Q CB -0.733 28.064 28.738 0.098 0.000 0.907 1186 Q HN 0.453 nan 8.270 nan 0.000 0.439 1187 L N 0.499 121.721 121.223 -0.002 0.000 2.017 1187 L HA -0.147 4.193 4.340 0.000 0.000 0.208 1187 L C 2.107 178.989 176.870 0.019 0.000 1.073 1187 L CA 1.540 56.381 54.840 0.002 0.000 0.745 1187 L CB -0.645 41.398 42.059 -0.027 0.000 0.894 1187 L HN 0.130 nan 8.230 nan 0.000 0.432 1188 L N -0.387 120.844 121.223 0.013 0.000 2.083 1188 L HA -0.239 4.101 4.340 0.000 0.000 0.209 1188 L C 2.671 179.665 176.870 0.207 0.000 1.083 1188 L CA 1.784 56.643 54.840 0.032 0.000 0.752 1188 L CB -0.705 41.361 42.059 0.012 0.000 0.899 1188 L HN 0.388 nan 8.230 nan 0.000 0.433 1189 K N 0.959 121.554 120.400 0.325 0.000 2.026 1189 K HA -0.251 4.069 4.320 0.000 0.000 0.208 1189 K C 2.245 178.967 176.600 0.204 0.000 1.048 1189 K CA 1.618 58.127 56.287 0.371 0.000 0.929 1189 K CB -0.000 32.700 32.500 0.335 0.000 0.713 1189 K HN 0.077 nan 8.250 nan 0.000 0.439 1190 K N 0.746 121.224 120.400 0.131 0.000 2.009 1190 K HA -0.129 4.191 4.320 0.000 0.000 0.210 1190 K C 2.150 178.785 176.600 0.058 0.000 1.049 1190 K CA 1.571 57.906 56.287 0.080 0.000 0.929 1190 K CB -0.138 32.395 32.500 0.055 0.000 0.714 1190 K HN 0.167 nan 8.250 nan 0.000 0.440 1191 L N 0.884 122.130 121.223 0.038 0.000 2.083 1191 L HA -0.208 4.132 4.340 0.000 0.000 0.209 1191 L C 2.400 179.273 176.870 0.006 0.000 1.083 1191 L CA 1.443 56.286 54.840 0.006 0.000 0.752 1191 L CB -0.698 41.344 42.059 -0.029 0.000 0.899 1191 L HN 0.386 nan 8.230 nan 0.000 0.433 1192 N N 0.279 118.997 118.700 0.030 0.000 2.062 1192 N HA -0.194 4.546 4.740 0.000 0.000 0.191 1192 N C 1.766 177.320 175.510 0.074 0.000 1.042 1192 N CA 1.639 54.716 53.050 0.044 0.000 0.845 1192 N CB 0.049 38.626 38.487 0.150 0.000 1.024 1192 N HN 0.281 nan 8.380 nan 0.000 0.424 1193 E N -0.218 120.042 120.200 0.101 0.000 2.028 1193 E HA -0.109 4.241 4.350 0.000 0.000 0.190 1193 E C 1.921 178.551 176.600 0.050 0.000 0.984 1193 E CA 1.044 57.491 56.400 0.078 0.000 0.800 1193 E CB -0.097 29.654 29.700 0.084 0.000 0.758 1193 E HN 0.510 nan 8.360 nan 0.000 0.448 1194 E N 0.587 120.814 120.200 0.044 0.000 2.072 1194 E HA -0.119 4.231 4.350 0.000 0.000 0.190 1194 E C 1.165 177.778 176.600 0.022 0.000 0.982 1194 E CA 0.883 57.301 56.400 0.030 0.000 0.803 1194 E CB 0.146 29.862 29.700 0.027 0.000 0.755 1194 E HN 0.201 nan 8.360 nan 0.000 0.453 1195 D N -0.868 119.543 120.400 0.018 0.000 2.349 1195 D HA 0.070 4.710 4.640 0.000 0.000 0.214 1195 D C 0.953 177.257 176.300 0.006 0.000 1.063 1195 D CA 0.601 54.606 54.000 0.009 0.000 0.847 1195 D CB 0.951 41.752 40.800 0.002 0.000 0.933 1195 D HN 0.261 nan 8.370 nan 0.000 0.513 1196 G N 1.935 110.742 108.800 0.012 0.000 2.179 1196 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 1196 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 1196 G C 0.276 175.172 174.900 -0.007 0.000 1.010 1196 G CA 0.158 45.263 45.100 0.009 0.000 0.736 1196 G HN 0.273 nan 8.290 nan 0.000 0.513 1197 K N 0.468 120.854 120.400 -0.022 0.000 2.295 1197 K HA 0.370 4.690 4.320 0.000 0.000 0.270 1197 K C 0.327 176.881 176.600 -0.077 0.000 1.011 1197 K CA 0.154 56.410 56.287 -0.052 0.000 0.953 1197 K CB 0.569 33.025 32.500 -0.074 0.000 0.956 1197 K HN 0.115 nan 8.250 nan 0.000 0.477 1198 T N 2.219 116.723 114.554 -0.084 0.000 2.743 1198 T HA 0.245 4.595 4.350 0.000 0.000 0.293 1198 T C -0.326 174.264 174.700 -0.182 0.000 0.945 1198 T CA -0.585 61.456 62.100 -0.098 0.000 1.030 1198 T CB 0.628 69.461 68.868 -0.059 0.000 0.912 1198 T HN 0.159 nan 8.240 nan 0.000 0.483 1199 V N 4.493 124.230 119.914 -0.294 0.000 2.487 1199 V HA 0.525 4.645 4.120 0.000 0.000 0.298 1199 V C -0.326 175.533 176.094 -0.392 0.000 1.028 1199 V CA -0.794 61.218 62.300 -0.480 0.000 0.860 1199 V CB 1.924 33.141 31.823 -1.010 0.000 0.991 1199 V HN 0.667 nan 8.190 nan 0.000 0.427 1200 V N 5.403 125.145 119.914 -0.287 0.000 2.443 1200 V HA 0.513 4.633 4.120 0.000 0.000 0.293 1200 V C -0.433 175.551 176.094 -0.184 0.000 1.021 1200 V CA -0.554 61.641 62.300 -0.174 0.000 0.848 1200 V CB 1.935 33.678 31.823 -0.133 0.000 0.998 1200 V HN 0.603 nan 8.190 nan 0.000 0.424 1201 V N 5.598 125.457 119.914 -0.092 0.000 2.409 1201 V HA 0.455 4.575 4.120 0.000 0.000 0.291 1201 V C -0.090 175.957 176.094 -0.078 0.000 1.020 1201 V CA -0.673 61.579 62.300 -0.081 0.000 0.848 1201 V CB 2.080 33.921 31.823 0.030 0.000 0.990 1201 V HN 0.594 nan 8.190 nan 0.000 0.430 1202 V N 4.395 124.237 119.914 -0.121 0.000 2.465 1202 V HA 0.674 4.794 4.120 0.000 0.000 0.279 1202 V C 0.295 176.308 176.094 -0.135 0.000 1.045 1202 V CA 0.241 62.463 62.300 -0.131 0.000 0.938 1202 V CB 1.620 33.362 31.823 -0.136 0.000 0.986 1202 V HN 1.002 nan 8.190 nan 0.000 0.467 1203 T N 2.700 117.160 114.554 -0.157 0.000 2.889 1203 T HA 0.391 4.741 4.350 0.000 0.000 0.315 1203 T C -0.152 174.462 174.700 -0.144 0.000 1.291 1203 T CA -0.469 61.555 62.100 -0.127 0.000 1.028 1203 T CB 1.372 70.223 68.868 -0.029 0.000 1.235 1203 T HN 0.709 nan 8.240 nan 0.000 0.491 1204 H N 1.224 120.310 119.070 0.025 0.000 2.652 1204 H HA 0.307 4.864 4.556 0.000 0.000 0.274 1204 H C -0.269 175.085 175.328 0.044 0.000 1.021 1204 H CA -0.115 55.955 56.048 0.037 0.000 1.187 1204 H CB 0.616 30.399 29.762 0.035 0.000 1.505 1204 H HN 0.444 nan 8.280 nan 0.000 0.530 1205 D N 0.904 121.388 120.400 0.140 0.000 2.373 1205 D HA 0.012 4.652 4.640 0.000 0.000 0.227 1205 D C 1.282 177.639 176.300 0.096 0.000 1.091 1205 D CA -0.427 53.636 54.000 0.107 0.000 0.840 1205 D CB 1.010 41.861 40.800 0.086 0.000 1.060 1205 D HN -0.024 nan 8.370 nan 0.000 0.502 1206 I N 4.551 125.180 120.570 0.099 0.000 2.264 1206 I HA -0.241 3.929 4.170 0.000 0.000 0.248 1206 I C 1.443 177.613 176.117 0.089 0.000 1.111 1206 I CA 1.328 62.685 61.300 0.095 0.000 1.382 1206 I CB -0.189 37.867 38.000 0.094 0.000 1.060 1206 I HN 0.366 nan 8.210 nan 0.000 0.418 1207 N N 0.037 118.795 118.700 0.096 0.000 2.223 1207 N HA -0.111 4.629 4.740 0.000 0.000 0.185 1207 N C 1.952 177.594 175.510 0.220 0.000 1.016 1207 N CA 1.551 54.674 53.050 0.122 0.000 0.863 1207 N CB -0.405 38.153 38.487 0.118 0.000 0.983 1207 N HN 0.317 nan 8.380 nan 0.000 0.429 1208 V N 1.484 121.502 119.914 0.173 0.000 2.323 1208 V HA -0.090 4.030 4.120 0.000 0.000 0.244 1208 V C 2.432 178.638 176.094 0.187 0.000 1.041 1208 V CA 1.567 63.968 62.300 0.170 0.000 1.025 1208 V CB -0.885 30.974 31.823 0.060 0.000 0.656 1208 V HN 0.253 nan 8.190 nan 0.000 0.451 1209 A N 0.045 122.929 122.820 0.107 0.000 1.978 1209 A HA -0.241 4.079 4.320 0.000 0.000 0.220 1209 A C 2.270 179.874 177.584 0.034 0.000 1.170 1209 A CA 1.673 53.742 52.037 0.054 0.000 0.636 1209 A CB -0.554 18.452 19.000 0.010 0.000 0.810 1209 A HN 0.514 nan 8.150 nan 0.000 0.448 1210 R N -1.833 118.694 120.500 0.044 0.000 2.341 1210 R HA -0.045 4.295 4.340 0.000 0.000 0.213 1210 R C 0.865 177.059 176.300 -0.175 0.000 1.082 1210 R CA 0.807 56.874 56.100 -0.055 0.000 1.017 1210 R CB -0.352 29.902 30.300 -0.077 0.000 0.860 1210 R HN 0.584 nan 8.270 nan 0.000 0.473 1211 F N -0.068 119.719 119.950 -0.273 0.000 2.780 1211 F HA 0.122 4.649 4.527 0.000 0.000 0.299 1211 F C 1.740 176.954 175.800 -0.977 0.000 1.146 1211 F CA 0.149 57.843 58.000 -0.511 0.000 1.428 1211 F CB 0.031 38.756 39.000 -0.458 0.000 1.115 1211 F HN -0.039 nan 8.300 nan 0.000 0.583 1212 G N 0.113 108.628 108.800 -0.475 0.000 2.504 1212 G HA2 0.281 4.241 3.960 0.000 0.000 0.288 1212 G HA3 0.281 4.241 3.960 0.000 0.000 0.288 1212 G C 0.594 175.392 174.900 -0.170 0.000 1.182 1212 G CA -0.359 44.521 45.100 -0.367 0.000 0.894 1212 G HN 0.418 nan 8.290 nan 0.000 0.521 1213 E N -0.747 119.433 120.200 -0.034 0.000 2.479 1213 E HA 0.171 4.521 4.350 0.000 0.000 0.193 1213 E C 0.692 177.302 176.600 0.016 0.000 1.049 1213 E CA 0.026 56.425 56.400 -0.002 0.000 0.870 1213 E CB 0.696 30.420 29.700 0.040 0.000 0.944 1213 E HN 0.266 nan 8.360 nan 0.000 0.492 1214 R N 0.643 121.154 120.500 0.018 0.000 2.561 1214 R HA 0.468 4.808 4.340 0.000 0.000 0.266 1214 R C -1.645 174.647 176.300 -0.013 0.000 1.091 1214 R CA -0.576 55.528 56.100 0.007 0.000 0.927 1214 R CB 1.850 32.151 30.300 0.002 0.000 1.240 1214 R HN 0.038 nan 8.270 nan 0.000 0.449 1215 I N 5.003 125.553 120.570 -0.034 0.000 2.418 1215 I HA 0.401 4.571 4.170 0.000 0.000 0.287 1215 I C -0.226 175.774 176.117 -0.195 0.000 1.008 1215 I CA -0.649 60.558 61.300 -0.155 0.000 1.104 1215 I CB 1.883 39.752 38.000 -0.219 0.000 1.264 1215 I HN 0.395 nan 8.210 nan 0.000 0.438 1216 I N 6.390 126.820 120.570 -0.234 0.000 2.336 1216 I HA 0.287 4.457 4.170 0.000 0.000 0.292 1216 I C -0.946 175.022 176.117 -0.249 0.000 0.991 1216 I CA -0.533 60.687 61.300 -0.133 0.000 1.227 1216 I CB 0.842 38.804 38.000 -0.063 0.000 1.366 1216 I HN 0.391 nan 8.210 nan 0.000 0.466 1217 Y N 6.361 126.670 120.300 0.015 0.000 2.331 1217 Y HA 0.521 5.071 4.550 0.000 0.000 0.338 1217 Y C 0.006 175.919 175.900 0.022 0.000 0.992 1217 Y CA -0.578 57.535 58.100 0.022 0.000 1.121 1217 Y CB 1.226 39.700 38.460 0.023 0.000 1.184 1217 Y HN 0.298 nan 8.280 nan 0.000 0.469 1218 L N 3.646 124.961 121.223 0.154 0.000 2.344 1218 L HA 0.634 4.974 4.340 0.000 0.000 0.272 1218 L C -0.456 176.484 176.870 0.116 0.000 1.035 1218 L CA -1.078 53.827 54.840 0.108 0.000 0.807 1218 L CB 1.923 44.025 42.059 0.072 0.000 1.237 1218 L HN 0.535 nan 8.230 nan 0.000 0.442 1219 K N 1.657 122.109 120.400 0.087 0.000 2.616 1219 K HA 0.141 4.461 4.320 0.000 0.000 0.255 1219 K C -1.365 175.271 176.600 0.060 0.000 0.995 1219 K CA -0.507 55.824 56.287 0.075 0.000 0.860 1219 K CB 1.065 33.602 32.500 0.062 0.000 1.264 1219 K HN 0.633 nan 8.250 nan 0.000 0.451 1220 D N 3.392 123.831 120.400 0.064 0.000 2.689 1220 D HA -0.191 4.449 4.640 0.000 0.000 0.237 1220 D C 0.626 176.966 176.300 0.067 0.000 1.148 1220 D CA 1.983 56.021 54.000 0.062 0.000 0.656 1220 D CB -0.998 39.829 40.800 0.045 0.000 1.050 1220 D HN 1.126 nan 8.370 nan 0.000 0.426 1221 G N -0.222 108.625 108.800 0.078 0.000 2.162 1221 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 1221 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 1221 G C 0.088 175.023 174.900 0.058 0.000 0.976 1221 G CA 0.843 45.993 45.100 0.084 0.000 0.655 1221 G HN 0.540 nan 8.290 nan 0.000 0.533 1222 E N -0.951 119.277 120.200 0.046 0.000 2.312 1222 E HA 0.526 4.876 4.350 0.000 0.000 0.267 1222 E C -0.333 176.294 176.600 0.044 0.000 0.894 1222 E CA -1.134 55.286 56.400 0.033 0.000 0.773 1222 E CB 2.551 32.259 29.700 0.014 0.000 1.241 1222 E HN 0.058 nan 8.360 nan 0.000 0.432 1223 V N 2.745 122.682 119.914 0.038 0.000 2.403 1223 V HA -0.053 4.067 4.120 0.000 0.000 0.265 1223 V C 1.409 177.534 176.094 0.052 0.000 1.034 1223 V CA 0.627 62.956 62.300 0.048 0.000 1.036 1223 V CB 0.383 32.227 31.823 0.035 0.000 1.032 1223 V HN 0.790 nan 8.190 nan 0.000 0.478 1224 E N 5.777 126.022 120.200 0.074 0.000 2.046 1224 E HA -0.057 4.293 4.350 0.000 0.000 0.190 1224 E C 0.885 177.520 176.600 0.058 0.000 0.982 1224 E CA 0.874 57.310 56.400 0.061 0.000 0.800 1224 E CB 0.416 30.157 29.700 0.068 0.000 0.756 1224 E HN 0.845 nan 8.360 nan 0.000 0.449 1225 R N -1.207 119.354 120.500 0.103 0.000 2.764 1225 R HA 0.416 4.756 4.340 0.000 0.000 0.276 1225 R C -1.379 175.023 176.300 0.170 0.000 1.021 1225 R CA -0.932 55.225 56.100 0.095 0.000 0.870 1225 R CB 0.736 31.064 30.300 0.046 0.000 1.293 1225 R HN -0.057 nan 8.270 nan 0.000 0.469 1226 E N 0.188 120.467 120.200 0.132 0.000 2.367 1226 E HA 0.328 4.678 4.350 0.000 0.000 0.273 1226 E C -1.410 175.268 176.600 0.130 0.000 0.903 1226 E CA -0.754 55.721 56.400 0.125 0.000 0.764 1226 E CB 2.531 32.247 29.700 0.026 0.000 1.252 1226 E HN 0.543 nan 8.360 nan 0.000 0.446 1227 E N 2.141 122.423 120.200 0.137 0.000 2.224 1227 E HA 0.290 4.641 4.350 0.000 0.000 0.265 1227 E C -1.378 175.260 176.600 0.063 0.000 0.878 1227 E CA -0.934 55.541 56.400 0.126 0.000 0.759 1227 E CB 1.846 31.673 29.700 0.212 0.000 1.164 1227 E HN 0.071 nan 8.360 nan 0.000 0.414 1228 K N 2.955 123.393 120.400 0.063 0.000 2.253 1228 K HA 0.246 4.566 4.320 0.000 0.000 0.277 1228 K C 0.190 176.858 176.600 0.114 0.000 1.053 1228 K CA -0.295 56.031 56.287 0.066 0.000 0.892 1228 K CB 0.636 33.182 32.500 0.077 0.000 1.102 1228 K HN 0.335 nan 8.250 nan 0.000 0.469 1229 L N 3.046 124.310 121.223 0.069 0.000 2.629 1229 L HA 0.247 4.587 4.340 0.000 0.000 0.230 1229 L C 0.172 177.071 176.870 0.049 0.000 1.151 1229 L CA 0.606 55.473 54.840 0.046 0.000 0.924 1229 L CB -0.898 41.161 42.059 -0.001 0.000 1.137 1229 L HN 0.502 nan 8.230 nan 0.000 0.457 1230 R N -1.121 119.436 120.500 0.096 0.000 2.740 1230 R HA 0.552 4.892 4.340 0.000 0.000 0.273 1230 R C 0.054 176.463 176.300 0.182 0.000 0.998 1230 R CA -0.622 55.535 56.100 0.096 0.000 0.900 1230 R CB 1.937 32.281 30.300 0.074 0.000 1.223 1230 R HN 0.074 nan 8.270 nan 0.000 0.466 1231 G N 1.136 109.997 108.800 0.103 0.000 2.614 1231 G HA2 0.377 4.337 3.960 0.000 0.000 0.239 1231 G HA3 0.377 4.337 3.960 0.000 0.000 0.239 1231 G C -0.555 174.454 174.900 0.182 0.000 1.240 1231 G CA 0.097 45.225 45.100 0.046 0.000 0.842 1231 G HN 0.447 nan 8.290 nan 0.000 0.584 1232 F N 0.000 119.951 119.950 0.002 0.000 2.286 1232 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1232 F CA 0.000 58.002 58.000 0.004 0.000 1.383 1232 F CB 0.000 39.004 39.000 0.006 0.000 1.145 1232 F HN 0.000 nan 8.300 nan 0.000 0.574