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 2h9w_1_A DATA FIRST_RESID 998 DATA SEQUENCE PFTVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTLXXX VQXFSRYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GITLGMDELY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 998 P HA 0.000 nan 4.420 nan 0.000 0.216 998 P C 0.000 177.154 177.300 -0.244 0.000 1.155 998 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 998 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 999 F N 0.204 120.143 119.950 -0.019 0.000 2.455 999 F HA -0.191 4.334 4.527 -0.002 0.000 0.162 999 F C -0.095 175.688 175.800 -0.027 0.000 1.075 999 F CA 0.881 58.868 58.000 -0.022 0.000 0.794 999 F CB -1.576 37.413 39.000 -0.018 0.000 0.629 999 F HN 0.076 nan 8.300 nan 0.000 0.825 1000 T N 0.029 114.649 114.554 0.110 0.000 2.812 1000 T HA 0.364 4.711 4.350 -0.005 0.000 0.282 1000 T C 1.065 175.778 174.700 0.023 0.000 0.990 1000 T CA -0.766 61.359 62.100 0.042 0.000 0.960 1000 T CB 2.319 71.186 68.868 -0.001 0.000 0.948 1000 T HN 0.038 nan 8.240 nan 0.000 0.438 1001 V N 2.563 122.477 119.914 -0.001 0.000 2.233 1001 V HA -0.088 4.029 4.120 -0.005 0.000 0.247 1001 V C 1.236 177.306 176.094 -0.040 0.000 1.050 1001 V CA 1.524 63.814 62.300 -0.017 0.000 1.010 1001 V CB -0.212 31.589 31.823 -0.038 0.000 0.637 1001 V HN 0.806 nan 8.190 nan 0.000 0.444 1002 S N 0.043 115.695 115.700 -0.080 0.000 2.503 1002 S HA 0.664 5.131 4.470 -0.005 0.000 0.301 1002 S C -0.562 173.972 174.600 -0.110 0.000 1.087 1002 S CA -0.814 57.323 58.200 -0.105 0.000 1.042 1002 S CB 1.669 64.769 63.200 -0.167 0.000 1.043 1002 S HN 0.645 nan 8.310 nan 0.000 0.489 1003 K N 0.454 120.807 120.400 -0.078 0.000 2.527 1003 K HA 0.741 5.058 4.320 -0.005 0.000 0.260 1003 K C 0.423 177.012 176.600 -0.019 0.000 0.937 1003 K CA -0.641 55.612 56.287 -0.057 0.000 0.826 1003 K CB 1.240 33.717 32.500 -0.038 0.000 1.359 1003 K HN 0.799 nan 8.250 nan 0.000 0.434 1004 G N 3.069 111.880 108.800 0.017 0.000 2.591 1004 G HA2 -0.479 3.478 3.960 -0.005 0.000 0.298 1004 G HA3 -0.479 3.478 3.960 -0.005 0.000 0.298 1004 G C 0.775 175.772 174.900 0.161 0.000 1.195 1004 G CA 0.958 46.096 45.100 0.063 0.000 0.989 1004 G HN 1.043 nan 8.290 nan 0.000 0.551 1005 E N 1.173 121.437 120.200 0.108 0.000 2.409 1005 E HA 0.094 4.441 4.350 -0.005 0.000 0.198 1005 E C 1.914 178.622 176.600 0.181 0.000 1.024 1005 E CA 1.873 58.371 56.400 0.163 0.000 0.861 1005 E CB -0.242 29.477 29.700 0.032 0.000 0.788 1005 E HN 0.768 nan 8.360 nan 0.000 0.521 1006 E N 0.649 120.897 120.200 0.081 0.000 2.204 1006 E HA -0.069 4.278 4.350 -0.005 0.000 0.194 1006 E C 1.710 178.292 176.600 -0.031 0.000 0.989 1006 E CA 0.747 57.160 56.400 0.021 0.000 0.824 1006 E CB -0.124 29.565 29.700 -0.018 0.000 0.756 1006 E HN 0.380 nan 8.360 nan 0.000 0.477 1007 L N -0.246 120.920 121.223 -0.094 0.000 2.551 1007 L HA -0.039 4.298 4.340 -0.005 0.000 0.228 1007 L C 0.865 177.459 176.870 -0.460 0.000 1.153 1007 L CA 0.585 55.192 54.840 -0.388 0.000 0.851 1007 L CB 0.096 41.731 42.059 -0.707 0.000 0.959 1007 L HN 0.103 nan 8.230 nan 0.000 0.451 1008 F N -1.986 117.984 119.950 0.033 0.000 2.698 1008 F HA 0.063 4.587 4.527 -0.006 0.000 0.304 1008 F C 2.071 177.915 175.800 0.072 0.000 1.108 1008 F CA 0.024 58.076 58.000 0.086 0.000 1.263 1008 F CB -0.018 39.005 39.000 0.038 0.000 1.013 1008 F HN -0.039 nan 8.300 nan 0.000 0.532 1009 T N -2.764 111.875 114.554 0.143 0.000 3.085 1009 T HA 0.306 4.653 4.350 -0.005 0.000 0.263 1009 T C 1.114 175.866 174.700 0.087 0.000 1.127 1009 T CA 0.723 62.880 62.100 0.095 0.000 1.103 1009 T CB -0.066 68.831 68.868 0.049 0.000 0.921 1009 T HN 0.204 nan 8.240 nan 0.000 0.510 1010 G N 0.391 109.253 108.800 0.103 0.000 3.251 1010 G HA2 0.570 4.527 3.960 -0.005 0.000 0.248 1010 G HA3 0.570 4.527 3.960 -0.005 0.000 0.248 1010 G C -1.204 173.787 174.900 0.152 0.000 1.320 1010 G CA -0.737 44.427 45.100 0.106 0.000 0.982 1010 G HN 0.202 nan 8.290 nan 0.000 0.575 1011 V N 0.277 120.266 119.914 0.125 0.000 2.530 1011 V HA 0.401 4.518 4.120 -0.005 0.000 0.282 1011 V C -0.109 176.054 176.094 0.115 0.000 1.048 1011 V CA -0.271 62.100 62.300 0.119 0.000 0.997 1011 V CB 1.022 32.889 31.823 0.074 0.000 0.987 1011 V HN 0.385 nan 8.190 nan 0.000 0.477 1012 V N 7.629 127.633 119.914 0.150 0.000 2.487 1012 V HA 0.413 4.530 4.120 -0.005 0.000 0.298 1012 V C -2.246 173.891 176.094 0.071 0.000 1.028 1012 V CA -1.883 60.527 62.300 0.183 0.000 0.860 1012 V CB 2.107 34.178 31.823 0.414 0.000 0.991 1012 V HN 0.743 nan 8.190 nan 0.000 0.427 1013 P HA 0.407 nan 4.420 nan 0.000 0.275 1013 P C -0.874 176.426 177.300 -0.000 0.000 1.227 1013 P CA 0.001 63.100 63.100 -0.003 0.000 0.781 1013 P CB 1.075 32.781 31.700 0.009 0.000 0.906 1014 I N 2.417 122.954 120.570 -0.055 0.000 2.569 1014 I HA 0.425 4.592 4.170 -0.005 0.000 0.296 1014 I C -0.377 175.717 176.117 -0.038 0.000 1.028 1014 I CA -1.102 60.175 61.300 -0.038 0.000 1.082 1014 I CB 2.072 40.023 38.000 -0.082 0.000 1.264 1014 I HN 0.153 nan 8.210 nan 0.000 0.429 1015 L N 7.267 128.486 121.223 -0.007 0.000 2.385 1015 L HA 0.696 5.033 4.340 -0.005 0.000 0.273 1015 L C -1.216 175.682 176.870 0.048 0.000 0.990 1015 L CA -0.462 54.382 54.840 0.006 0.000 0.821 1015 L CB 1.896 43.959 42.059 0.007 0.000 1.279 1015 L HN 0.325 nan 8.230 nan 0.000 0.412 1016 V N 4.240 124.208 119.914 0.091 0.000 2.540 1016 V HA 0.671 4.788 4.120 -0.005 0.000 0.302 1016 V C -0.712 175.475 176.094 0.156 0.000 1.035 1016 V CA -0.607 61.790 62.300 0.162 0.000 0.873 1016 V CB 1.780 33.799 31.823 0.327 0.000 0.992 1016 V HN 0.707 nan 8.190 nan 0.000 0.428 1017 E N 4.247 124.518 120.200 0.119 0.000 2.246 1017 E HA 0.561 4.908 4.350 -0.005 0.000 0.266 1017 E C -1.336 175.311 176.600 0.077 0.000 0.880 1017 E CA -0.449 56.009 56.400 0.097 0.000 0.762 1017 E CB 3.081 32.816 29.700 0.059 0.000 1.180 1017 E HN 0.630 nan 8.360 nan 0.000 0.416 1018 L N 2.534 123.801 121.223 0.073 0.000 2.385 1018 L HA 0.499 4.836 4.340 -0.005 0.000 0.273 1018 L C -1.310 175.525 176.870 -0.057 0.000 0.990 1018 L CA -0.589 54.262 54.840 0.017 0.000 0.821 1018 L CB 1.586 43.674 42.059 0.049 0.000 1.279 1018 L HN 0.236 nan 8.230 nan 0.000 0.412 1019 D N 3.905 124.228 120.400 -0.129 0.000 2.308 1019 D HA 0.634 5.271 4.640 -0.005 0.000 0.242 1019 D C -0.337 175.722 176.300 -0.402 0.000 1.059 1019 D CA -0.024 53.836 54.000 -0.234 0.000 0.830 1019 D CB 2.268 42.977 40.800 -0.151 0.000 1.161 1019 D HN 0.740 nan 8.370 nan 0.000 0.494 1020 G N 0.582 108.909 108.800 -0.787 0.000 2.563 1020 G HA2 0.482 4.439 3.960 -0.005 0.000 0.302 1020 G HA3 0.482 4.439 3.960 -0.005 0.000 0.302 1020 G C -1.440 172.960 174.900 -0.834 0.000 1.301 1020 G CA -0.483 43.976 45.100 -1.069 0.000 0.965 1020 G HN 0.280 nan 8.290 nan 0.000 0.480 1021 D N 0.609 120.762 120.400 -0.412 0.000 2.602 1021 D HA 0.379 5.016 4.640 -0.005 0.000 0.245 1021 D C -1.191 175.113 176.300 0.006 0.000 1.325 1021 D CA -0.235 53.681 54.000 -0.139 0.000 0.952 1021 D CB 1.901 42.640 40.800 -0.101 0.000 1.317 1021 D HN 0.177 nan 8.370 nan 0.000 0.577 1022 V N 4.432 124.436 119.914 0.150 0.000 2.350 1022 V HA 0.317 4.434 4.120 -0.005 0.000 0.285 1022 V C 0.284 176.494 176.094 0.194 0.000 1.014 1022 V CA -0.852 61.538 62.300 0.150 0.000 0.831 1022 V CB 1.099 32.946 31.823 0.040 0.000 1.000 1022 V HN 0.649 nan 8.190 nan 0.000 0.433 1023 N N 4.086 122.901 118.700 0.191 0.000 2.716 1023 N HA -0.215 4.522 4.740 -0.005 0.000 0.250 1023 N C 1.229 176.753 175.510 0.023 0.000 1.033 1023 N CA 1.715 54.859 53.050 0.157 0.000 0.727 1023 N CB -1.013 37.612 38.487 0.229 0.000 0.950 1023 N HN 1.465 nan 8.380 nan 0.000 0.541 1024 G N -1.624 107.174 108.800 -0.003 0.000 2.184 1024 G HA2 -0.352 3.605 3.960 -0.005 0.000 0.264 1024 G HA3 -0.352 3.605 3.960 -0.005 0.000 0.264 1024 G C -0.223 174.580 174.900 -0.162 0.000 0.975 1024 G CA 0.509 45.552 45.100 -0.096 0.000 0.642 1024 G HN 0.711 nan 8.290 nan 0.000 0.536 1025 H N 1.323 120.422 119.070 0.047 0.000 2.846 1025 H HA 0.329 4.882 4.556 -0.005 0.000 0.278 1025 H C 0.552 175.961 175.328 0.136 0.000 1.117 1025 H CA 0.176 56.267 56.048 0.072 0.000 1.406 1025 H CB 0.556 30.350 29.762 0.053 0.000 1.445 1025 H HN 0.338 nan 8.280 nan 0.000 0.469 1026 K N 3.765 124.263 120.400 0.163 0.000 2.143 1026 K HA 0.395 4.712 4.320 -0.005 0.000 0.272 1026 K C -0.403 176.301 176.600 0.174 0.000 1.001 1026 K CA -0.397 55.928 56.287 0.064 0.000 0.915 1026 K CB 1.090 33.582 32.500 -0.013 0.000 1.047 1026 K HN 0.421 nan 8.250 nan 0.000 0.458 1027 F N -2.337 117.591 119.950 -0.037 0.000 2.713 1027 F HA 0.573 5.097 4.527 -0.005 0.000 0.311 1027 F C -1.111 174.665 175.800 -0.040 0.000 1.141 1027 F CA -0.992 56.981 58.000 -0.045 0.000 0.939 1027 F CB 1.452 40.400 39.000 -0.087 0.000 1.325 1027 F HN 0.232 nan 8.300 nan 0.000 0.453 1028 S N 0.984 116.764 115.700 0.133 0.000 2.536 1028 S HA 0.826 5.293 4.470 -0.005 0.000 0.287 1028 S C -1.409 173.312 174.600 0.202 0.000 1.101 1028 S CA -0.758 57.484 58.200 0.069 0.000 0.950 1028 S CB 2.133 65.356 63.200 0.040 0.000 1.056 1028 S HN 0.631 nan 8.310 nan 0.000 0.481 1029 V N 2.182 122.216 119.914 0.200 0.000 2.656 1029 V HA 0.640 4.757 4.120 -0.005 0.000 0.307 1029 V C -0.477 175.770 176.094 0.255 0.000 1.051 1029 V CA -0.541 61.931 62.300 0.287 0.000 0.893 1029 V CB 2.176 34.206 31.823 0.344 0.000 0.999 1029 V HN 0.883 nan 8.190 nan 0.000 0.426 1030 S N 2.081 117.946 115.700 0.275 0.000 2.503 1030 S HA 0.878 5.345 4.470 -0.005 0.000 0.301 1030 S C 0.077 174.833 174.600 0.259 0.000 1.087 1030 S CA -0.532 57.799 58.200 0.219 0.000 1.042 1030 S CB 1.946 65.226 63.200 0.132 0.000 1.043 1030 S HN 1.130 nan 8.310 nan 0.000 0.489 1031 G N 1.213 110.130 108.800 0.194 0.000 2.571 1031 G HA2 0.696 4.654 3.960 -0.005 0.000 0.304 1031 G HA3 0.696 4.654 3.960 -0.005 0.000 0.304 1031 G C -1.607 173.202 174.900 -0.152 0.000 1.314 1031 G CA -0.671 44.388 45.100 -0.068 0.000 0.975 1031 G HN 0.584 nan 8.290 nan 0.000 0.485 1032 E N -0.284 119.750 120.200 -0.275 0.000 2.340 1032 E HA 0.714 5.061 4.350 -0.005 0.000 0.273 1032 E C -0.028 176.422 176.600 -0.250 0.000 0.891 1032 E CA -0.775 55.510 56.400 -0.192 0.000 0.757 1032 E CB 2.763 32.391 29.700 -0.120 0.000 1.231 1032 E HN 0.933 nan 8.360 nan 0.000 0.439 1033 G N 1.380 110.064 108.800 -0.193 0.000 2.392 1033 G HA2 0.327 4.284 3.960 -0.005 0.000 0.260 1033 G HA3 0.327 4.284 3.960 -0.005 0.000 0.260 1033 G C -1.678 173.117 174.900 -0.175 0.000 1.226 1033 G CA -0.642 44.340 45.100 -0.197 0.000 0.913 1033 G HN 0.575 nan 8.290 nan 0.000 0.483 1034 E N -1.243 118.831 120.200 -0.210 0.000 2.390 1034 E HA 0.625 4.972 4.350 -0.005 0.000 0.277 1034 E C -0.556 175.820 176.600 -0.373 0.000 0.939 1034 E CA -0.962 55.300 56.400 -0.230 0.000 0.769 1034 E CB 2.044 31.666 29.700 -0.130 0.000 1.251 1034 E HN 1.158 nan 8.360 nan 0.000 0.450 1035 G N 0.544 109.009 108.800 -0.558 0.000 2.542 1035 G HA2 0.457 4.414 3.960 -0.005 0.000 0.311 1035 G HA3 0.457 4.414 3.960 -0.005 0.000 0.311 1035 G C -1.551 173.236 174.900 -0.189 0.000 1.298 1035 G CA -0.478 44.134 45.100 -0.813 0.000 0.973 1035 G HN 0.449 nan 8.290 nan 0.000 0.487 1036 D N 1.350 121.775 120.400 0.041 0.000 2.420 1036 D HA 0.452 5.089 4.640 -0.005 0.000 0.255 1036 D C 1.080 177.552 176.300 0.288 0.000 1.185 1036 D CA -0.234 53.906 54.000 0.233 0.000 0.904 1036 D CB 1.460 42.409 40.800 0.248 0.000 1.102 1036 D HN 0.352 nan 8.370 nan 0.000 0.534 1037 A N 2.539 125.587 122.820 0.381 0.000 2.067 1037 A HA -0.092 4.225 4.320 -0.005 0.000 0.219 1037 A C 1.939 179.570 177.584 0.078 0.000 1.158 1037 A CA 1.356 53.547 52.037 0.258 0.000 0.661 1037 A CB -0.278 18.850 19.000 0.213 0.000 0.801 1037 A HN 0.555 nan 8.150 nan 0.000 0.452 1038 T N -1.033 113.495 114.554 -0.042 0.000 2.759 1038 T HA -0.159 4.188 4.350 -0.005 0.000 0.269 1038 T C 1.109 175.523 174.700 -0.477 0.000 1.042 1038 T CA 1.883 63.779 62.100 -0.341 0.000 1.140 1038 T CB -0.389 68.118 68.868 -0.600 0.000 0.864 1038 T HN 0.685 nan 8.240 nan 0.000 0.455 1039 Y N -0.151 120.223 120.300 0.122 0.000 2.467 1039 Y HA 0.462 5.009 4.550 -0.004 0.000 0.250 1039 Y C 1.720 177.722 175.900 0.170 0.000 1.155 1039 Y CA -0.667 57.515 58.100 0.136 0.000 1.249 1039 Y CB -0.109 38.448 38.460 0.163 0.000 1.146 1039 Y HN 0.231 nan 8.280 nan 0.000 0.524 1040 G N 1.420 110.348 108.800 0.213 0.000 2.249 1040 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.273 1040 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.273 1040 G C 0.100 175.076 174.900 0.127 0.000 1.036 1040 G CA 0.381 45.574 45.100 0.155 0.000 0.824 1040 G HN 0.366 nan 8.290 nan 0.000 0.504 1041 K N -0.230 120.233 120.400 0.106 0.000 2.206 1041 K HA 0.746 5.063 4.320 -0.005 0.000 0.264 1041 K C -0.123 176.346 176.600 -0.217 0.000 0.967 1041 K CA -0.914 55.275 56.287 -0.164 0.000 0.844 1041 K CB 0.681 33.162 32.500 -0.032 0.000 1.099 1041 K HN 0.163 nan 8.250 nan 0.000 0.441 1042 L N 3.318 124.338 121.223 -0.339 0.000 2.385 1042 L HA 0.448 4.785 4.340 -0.005 0.000 0.273 1042 L C -0.669 176.035 176.870 -0.277 0.000 0.990 1042 L CA -0.798 53.871 54.840 -0.285 0.000 0.821 1042 L CB 2.283 44.229 42.059 -0.188 0.000 1.279 1042 L HN 0.773 nan 8.230 nan 0.000 0.412 1043 T N 1.530 115.940 114.554 -0.239 0.000 2.890 1043 T HA 0.793 5.140 4.350 -0.005 0.000 0.295 1043 T C -0.767 173.806 174.700 -0.211 0.000 0.993 1043 T CA -0.601 61.380 62.100 -0.198 0.000 0.979 1043 T CB 1.125 69.893 68.868 -0.167 0.000 0.967 1043 T HN 0.302 nan 8.240 nan 0.000 0.441 1044 L N 1.839 122.927 121.223 -0.225 0.000 2.434 1044 L HA 0.686 5.023 4.340 -0.005 0.000 0.260 1044 L C -0.562 176.043 176.870 -0.442 0.000 0.983 1044 L CA -0.949 53.657 54.840 -0.390 0.000 0.820 1044 L CB 2.830 44.573 42.059 -0.525 0.000 1.361 1044 L HN 0.624 nan 8.230 nan 0.000 0.410 1045 K N 1.669 121.748 120.400 -0.535 0.000 2.345 1045 K HA 0.666 4.983 4.320 -0.005 0.000 0.255 1045 K C -1.810 174.463 176.600 -0.546 0.000 0.934 1045 K CA -0.406 55.643 56.287 -0.396 0.000 0.801 1045 K CB 1.233 33.617 32.500 -0.194 0.000 1.137 1045 K HN 0.346 nan 8.250 nan 0.000 0.424 1046 F N 4.260 124.169 119.950 -0.067 0.000 2.508 1046 F HA 0.539 5.063 4.527 -0.005 0.000 0.325 1046 F C -0.019 175.798 175.800 0.029 0.000 1.090 1046 F CA -0.875 57.123 58.000 -0.005 0.000 0.945 1046 F CB 1.542 40.542 39.000 0.000 0.000 1.156 1046 F HN 0.226 nan 8.300 nan 0.000 0.463 1047 I N 2.197 122.990 120.570 0.372 0.000 2.533 1047 I HA 0.244 4.411 4.170 -0.005 0.000 0.290 1047 I C -0.986 175.411 176.117 0.466 0.000 1.056 1047 I CA -0.725 60.790 61.300 0.358 0.000 1.057 1047 I CB 1.945 40.062 38.000 0.194 0.000 1.240 1047 I HN 0.583 nan 8.210 nan 0.000 0.423 1048 C N 5.064 124.677 119.300 0.522 0.000 2.442 1048 C HA 0.220 4.677 4.460 -0.005 0.000 0.362 1048 C C 1.812 176.934 174.990 0.219 0.000 1.242 1048 C CA -0.003 59.215 59.018 0.333 0.000 1.741 1048 C CB -0.666 27.200 27.740 0.209 0.000 2.378 1048 C HN 0.969 nan 8.230 nan 0.000 0.549 1049 T N 0.704 115.368 114.554 0.182 0.000 3.100 1049 T HA -0.043 4.304 4.350 -0.005 0.000 0.253 1049 T C 1.170 175.930 174.700 0.100 0.000 1.118 1049 T CA 1.171 63.348 62.100 0.128 0.000 1.058 1049 T CB -0.328 68.605 68.868 0.109 0.000 0.953 1049 T HN 0.835 nan 8.240 nan 0.000 0.515 1050 T N -2.248 112.372 114.554 0.109 0.000 3.054 1050 T HA 0.630 4.978 4.350 -0.005 0.000 0.255 1050 T C 1.234 175.979 174.700 0.074 0.000 1.035 1050 T CA 0.149 62.302 62.100 0.088 0.000 0.941 1050 T CB 0.216 69.145 68.868 0.102 0.000 1.026 1050 T HN 0.832 nan 8.240 nan 0.000 0.533 1051 G N 1.480 110.325 108.800 0.074 0.000 2.348 1051 G HA2 -0.032 3.925 3.960 -0.005 0.000 0.199 1051 G HA3 -0.032 3.925 3.960 -0.005 0.000 0.199 1051 G C -1.241 173.683 174.900 0.040 0.000 1.235 1051 G CA -0.642 44.489 45.100 0.053 0.000 1.264 1051 G HN 0.494 nan 8.290 nan 0.000 0.543 1052 K N 0.441 120.840 120.400 -0.001 0.000 2.249 1052 K HA 0.538 4.856 4.320 -0.005 0.000 0.280 1052 K C -0.200 176.319 176.600 -0.134 0.000 1.033 1052 K CA -0.644 55.612 56.287 -0.051 0.000 0.946 1052 K CB 0.989 33.441 32.500 -0.081 0.000 1.005 1052 K HN 0.476 nan 8.250 nan 0.000 0.469 1053 L N 7.655 128.737 121.223 -0.234 0.000 2.410 1053 L HA 0.153 4.490 4.340 -0.005 0.000 0.273 1053 L C -1.682 174.933 176.870 -0.424 0.000 1.144 1053 L CA -1.099 53.438 54.840 -0.504 0.000 0.863 1053 L CB 0.964 42.493 42.059 -0.883 0.000 1.140 1053 L HN 0.627 nan 8.230 nan 0.000 0.463 1054 P HA -0.002 nan 4.420 nan 0.000 0.241 1054 P C -0.250 176.799 177.300 -0.418 0.000 1.191 1054 P CA 0.496 63.373 63.100 -0.372 0.000 0.771 1054 P CB 0.119 31.581 31.700 -0.398 0.000 0.929 1055 V N -4.861 114.687 119.914 -0.609 0.000 3.074 1055 V HA 0.716 4.834 4.120 -0.005 0.000 0.314 1055 V C -3.147 172.604 176.094 -0.572 0.000 1.117 1055 V CA -3.370 58.524 62.300 -0.676 0.000 1.014 1055 V CB 1.347 32.823 31.823 -0.579 0.000 1.057 1055 V HN -0.332 nan 8.190 nan 0.000 0.438 1056 P HA 0.215 nan 4.420 nan 0.000 0.271 1056 P C -0.155 177.073 177.300 -0.121 0.000 1.216 1056 P CA 0.172 63.142 63.100 -0.218 0.000 0.771 1056 P CB 0.416 32.008 31.700 -0.180 0.000 0.864 1057 W N 4.272 125.596 121.300 0.040 0.000 2.321 1057 W HA -0.149 4.508 4.660 -0.005 0.000 0.306 1057 W C -0.641 175.914 176.519 0.060 0.000 1.217 1057 W CA 1.496 58.877 57.345 0.061 0.000 1.257 1057 W CB -2.384 27.192 29.460 0.193 0.000 1.145 1057 W HN 0.545 nan 8.180 nan 0.000 0.509 1058 P HA -0.199 nan 4.420 nan 0.000 0.219 1058 P C 1.574 179.072 177.300 0.330 0.000 1.146 1058 P CA 2.720 66.021 63.100 0.335 0.000 0.808 1058 P CB -0.566 31.302 31.700 0.279 0.000 0.779 1059 T N -3.839 110.783 114.554 0.114 0.000 3.072 1059 T HA -0.023 4.325 4.350 -0.005 0.000 0.266 1059 T C 1.444 176.393 174.700 0.416 0.000 1.127 1059 T CA 0.816 63.047 62.100 0.219 0.000 1.107 1059 T CB -0.929 67.976 68.868 0.062 0.000 0.910 1059 T HN 0.088 nan 8.240 nan 0.000 0.513 1060 L N 0.211 121.595 121.223 0.268 0.000 2.616 1060 L HA 0.258 4.596 4.340 -0.005 0.000 0.229 1060 L C 2.440 179.389 176.870 0.132 0.000 1.110 1060 L CA -0.136 54.822 54.840 0.196 0.000 0.884 1060 L CB -0.047 42.057 42.059 0.074 0.000 1.115 1060 L HN 0.112 nan 8.230 nan 0.000 0.481 1061 V N 0.607 120.605 119.914 0.141 0.000 2.287 1061 V HA -0.325 3.792 4.120 -0.005 0.000 0.248 1061 V C 2.792 178.883 176.094 -0.005 0.000 1.053 1061 V CA 2.763 65.037 62.300 -0.042 0.000 1.027 1061 V CB -0.951 30.689 31.823 -0.305 0.000 0.646 1061 V HN 0.676 nan 8.190 nan 0.000 0.447 1062 T N -3.236 111.403 114.554 0.142 0.000 2.867 1062 T HA -0.189 4.158 4.350 -0.005 0.000 0.268 1062 T C 1.734 176.540 174.700 0.176 0.000 1.057 1062 T CA 1.940 64.127 62.100 0.145 0.000 1.136 1062 T CB -0.582 68.471 68.868 0.308 0.000 0.874 1062 T HN 0.470 nan 8.240 nan 0.000 0.466 1063 T N 1.896 116.566 114.554 0.193 0.000 2.809 1063 T HA 0.275 4.622 4.350 -0.005 0.000 0.260 1063 T C 1.022 175.780 174.700 0.096 0.000 1.039 1063 T CA 0.368 62.563 62.100 0.158 0.000 1.141 1063 T CB -0.371 68.585 68.868 0.147 0.000 0.869 1063 T HN 0.292 nan 8.240 nan 0.000 0.437 1072 S N 1.921 117.625 115.700 0.007 0.000 2.549 1072 S HA 0.156 4.623 4.470 -0.005 0.000 0.286 1072 S C 0.501 175.137 174.600 0.060 0.000 1.314 1072 S CA -0.330 57.860 58.200 -0.016 0.000 1.062 1072 S CB 0.687 63.886 63.200 -0.002 0.000 0.865 1072 S HN 0.293 nan 8.310 nan 0.000 0.498 1073 R N 2.533 123.027 120.500 -0.010 0.000 2.288 1073 R HA 0.129 4.466 4.340 -0.005 0.000 0.330 1073 R C -1.465 174.794 176.300 -0.069 0.000 1.069 1073 R CA -0.077 56.026 56.100 0.005 0.000 0.941 1073 R CB 0.069 30.369 30.300 -0.000 0.000 0.998 1073 R HN 0.559 nan 8.270 nan 0.000 0.452 1074 Y N 6.537 126.797 120.300 -0.067 0.000 2.367 1074 Y HA 0.286 4.834 4.550 -0.003 0.000 0.342 1074 Y C -1.713 174.123 175.900 -0.107 0.000 0.979 1074 Y CA -2.353 55.692 58.100 -0.093 0.000 1.161 1074 Y CB 1.301 39.712 38.460 -0.081 0.000 1.155 1074 Y HN 0.607 nan 8.280 nan 0.000 0.503 1075 P HA -0.089 nan 4.420 nan 0.000 0.267 1075 P C 0.502 177.768 177.300 -0.057 0.000 1.201 1075 P CA 0.343 63.398 63.100 -0.075 0.000 0.775 1075 P CB 0.843 32.438 31.700 -0.175 0.000 0.854 1076 D N 1.158 121.578 120.400 0.034 0.000 2.149 1076 D HA -0.270 4.367 4.640 -0.005 0.000 0.194 1076 D C 1.522 177.857 176.300 0.058 0.000 1.001 1076 D CA 1.359 55.390 54.000 0.052 0.000 0.849 1076 D CB -0.182 40.667 40.800 0.080 0.000 0.939 1076 D HN 0.577 nan 8.370 nan 0.000 0.449 1077 H N -0.750 118.349 119.070 0.048 0.000 2.546 1077 H HA 0.031 4.584 4.556 -0.005 0.000 0.277 1077 H C 1.203 176.584 175.328 0.088 0.000 1.004 1077 H CA 0.595 56.675 56.048 0.053 0.000 1.231 1077 H CB -0.246 29.543 29.762 0.045 0.000 1.382 1077 H HN 0.331 nan 8.280 nan 0.000 0.580 1078 M N 0.375 119.808 119.600 -0.278 0.000 2.346 1078 M HA 0.132 4.609 4.480 -0.005 0.000 0.280 1078 M C 1.218 177.575 176.300 0.094 0.000 1.075 1078 M CA -0.225 55.043 55.300 -0.053 0.000 0.989 1078 M CB 0.661 33.123 32.600 -0.231 0.000 1.447 1078 M HN -0.071 nan 8.290 nan 0.000 0.511 1079 K N 1.285 121.689 120.400 0.008 0.000 2.211 1079 K HA -0.150 4.167 4.320 -0.005 0.000 0.204 1079 K C 1.886 178.393 176.600 -0.154 0.000 1.047 1079 K CA 1.091 57.346 56.287 -0.054 0.000 0.935 1079 K CB -0.232 32.243 32.500 -0.042 0.000 0.728 1079 K HN 0.554 nan 8.250 nan 0.000 0.452 1080 Q N 0.146 119.835 119.800 -0.185 0.000 2.488 1080 Q HA -0.120 4.217 4.340 -0.005 0.000 0.211 1080 Q C 0.518 176.228 176.000 -0.483 0.000 0.967 1080 Q CA 1.191 56.799 55.803 -0.325 0.000 0.926 1080 Q CB -0.109 28.415 28.738 -0.357 0.000 0.992 1080 Q HN 0.471 nan 8.270 nan 0.000 0.506 1081 H N 0.308 119.279 119.070 -0.164 0.000 2.542 1081 H HA 0.183 4.737 4.556 -0.003 0.000 0.283 1081 H C -0.456 174.699 175.328 -0.288 0.000 1.059 1081 H CA -0.163 55.783 56.048 -0.170 0.000 1.162 1081 H CB 0.604 30.226 29.762 -0.234 0.000 1.539 1081 H HN 0.223 nan 8.280 nan 0.000 0.543 1082 D N 0.979 121.092 120.400 -0.480 0.000 2.494 1082 D HA -0.054 4.583 4.640 -0.005 0.000 0.217 1082 D C 1.016 177.105 176.300 -0.353 0.000 1.153 1082 D CA -0.518 53.003 54.000 -0.799 0.000 0.954 1082 D CB -0.371 39.808 40.800 -1.036 0.000 1.034 1082 D HN 0.091 nan 8.370 nan 0.000 0.518 1083 F N 3.334 123.020 119.950 -0.440 0.000 2.134 1083 F HA -0.149 4.374 4.527 -0.005 0.000 0.299 1083 F C 1.207 176.773 175.800 -0.390 0.000 1.097 1083 F CA 1.413 59.145 58.000 -0.447 0.000 1.264 1083 F CB -0.241 38.393 39.000 -0.611 0.000 1.001 1083 F HN 0.235 nan 8.300 nan 0.000 0.479 1084 F N 1.041 120.878 119.950 -0.188 0.000 2.069 1084 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 1084 F C 2.400 178.072 175.800 -0.214 0.000 1.113 1084 F CA 1.830 59.693 58.000 -0.228 0.000 1.214 1084 F CB -0.868 38.099 39.000 -0.055 0.000 0.978 1084 F HN -0.160 nan 8.300 nan 0.000 0.474 1085 K N 0.213 120.544 120.400 -0.116 0.000 2.155 1085 K HA -0.101 4.216 4.320 -0.005 0.000 0.203 1085 K C 2.257 178.826 176.600 -0.051 0.000 1.052 1085 K CA 1.386 57.586 56.287 -0.145 0.000 0.948 1085 K CB -0.398 31.927 32.500 -0.292 0.000 0.728 1085 K HN 0.304 nan 8.250 nan 0.000 0.448 1086 S N 0.971 116.564 115.700 -0.178 0.000 2.442 1086 S HA -0.082 4.385 4.470 -0.005 0.000 0.236 1086 S C 2.047 176.548 174.600 -0.165 0.000 1.007 1086 S CA 0.941 59.041 58.200 -0.166 0.000 0.965 1086 S CB -0.119 62.958 63.200 -0.205 0.000 0.773 1086 S HN 0.264 nan 8.310 nan 0.000 0.504 1087 A N 0.878 123.550 122.820 -0.247 0.000 2.238 1087 A HA 0.418 4.735 4.320 -0.005 0.000 0.208 1087 A C 0.919 178.518 177.584 0.026 0.000 1.177 1087 A CA 0.095 52.040 52.037 -0.155 0.000 0.804 1087 A CB -0.306 18.542 19.000 -0.254 0.000 0.823 1087 A HN 0.490 nan 8.150 nan 0.000 0.482 1088 M N -0.080 119.578 119.600 0.095 0.000 2.342 1088 M HA 0.265 4.743 4.480 -0.005 0.000 0.332 1088 M C -1.800 174.558 176.300 0.097 0.000 1.166 1088 M CA -2.483 52.931 55.300 0.192 0.000 1.086 1088 M CB 0.530 33.387 32.600 0.428 0.000 1.541 1088 M HN -0.056 nan 8.290 nan 0.000 0.462 1089 P HA 0.069 nan 4.420 nan 0.000 0.251 1089 P C 0.526 177.917 177.300 0.153 0.000 1.223 1089 P CA 0.781 63.984 63.100 0.171 0.000 0.796 1089 P CB 0.272 31.977 31.700 0.008 0.000 1.068 1090 E N 0.251 120.500 120.200 0.082 0.000 2.106 1090 E HA 0.128 4.475 4.350 -0.005 0.000 0.192 1090 E C 1.153 177.781 176.600 0.047 0.000 0.984 1090 E CA 0.887 57.322 56.400 0.058 0.000 0.806 1090 E CB -0.297 29.428 29.700 0.042 0.000 0.750 1090 E HN 0.277 nan 8.360 nan 0.000 0.458 1091 G N -0.100 108.727 108.800 0.045 0.000 2.526 1091 G HA2 -0.130 3.827 3.960 -0.005 0.000 0.250 1091 G HA3 -0.130 3.827 3.960 -0.005 0.000 0.250 1091 G C -1.255 173.675 174.900 0.049 0.000 1.289 1091 G CA -0.470 44.606 45.100 -0.039 0.000 0.947 1091 G HN 0.228 nan 8.290 nan 0.000 0.517 1092 Y N -3.403 116.955 120.300 0.096 0.000 2.638 1092 Y HA 0.770 5.317 4.550 -0.006 0.000 0.335 1092 Y C -0.441 175.551 175.900 0.153 0.000 1.155 1092 Y CA -1.540 56.647 58.100 0.145 0.000 1.046 1092 Y CB 0.988 39.584 38.460 0.227 0.000 1.303 1092 Y HN 0.849 nan 8.280 nan 0.000 0.460 1093 V N 2.559 122.723 119.914 0.416 0.000 2.435 1093 V HA 0.418 4.535 4.120 -0.005 0.000 0.290 1093 V C -0.601 175.726 176.094 0.388 0.000 1.030 1093 V CA -0.634 61.851 62.300 0.308 0.000 0.881 1093 V CB 1.413 33.349 31.823 0.188 0.000 0.983 1093 V HN 0.829 nan 8.190 nan 0.000 0.445 1094 Q N 3.591 123.604 119.800 0.354 0.000 2.322 1094 Q HA 0.490 4.828 4.340 -0.005 0.000 0.265 1094 Q C -0.923 175.201 176.000 0.206 0.000 0.985 1094 Q CA -0.500 55.490 55.803 0.311 0.000 0.849 1094 Q CB 1.601 30.564 28.738 0.374 0.000 1.274 1094 Q HN 0.793 nan 8.270 nan 0.000 0.449 1095 E N 3.476 123.776 120.200 0.167 0.000 2.199 1095 E HA 0.519 4.866 4.350 -0.005 0.000 0.269 1095 E C -0.997 175.679 176.600 0.126 0.000 0.899 1095 E CA -0.732 55.744 56.400 0.126 0.000 0.772 1095 E CB 2.031 31.791 29.700 0.099 0.000 1.155 1095 E HN 0.418 nan 8.360 nan 0.000 0.408 1096 R N 1.098 121.661 120.500 0.105 0.000 2.795 1096 R HA 0.518 4.855 4.340 -0.005 0.000 0.275 1096 R C -1.020 175.294 176.300 0.022 0.000 0.981 1096 R CA -0.796 55.356 56.100 0.088 0.000 0.917 1096 R CB 2.450 32.813 30.300 0.105 0.000 1.202 1096 R HN 0.407 nan 8.270 nan 0.000 0.469 1097 T N 2.584 117.127 114.554 -0.019 0.000 2.824 1097 T HA 0.532 4.880 4.350 -0.005 0.000 0.282 1097 T C -0.107 174.412 174.700 -0.301 0.000 0.993 1097 T CA -0.518 61.461 62.100 -0.201 0.000 0.967 1097 T CB 1.129 69.807 68.868 -0.317 0.000 0.960 1097 T HN 0.327 nan 8.240 nan 0.000 0.441 1098 I N 3.403 123.704 120.570 -0.449 0.000 2.411 1098 I HA 0.383 4.551 4.170 -0.005 0.000 0.284 1098 I C -1.012 174.725 176.117 -0.633 0.000 1.012 1098 I CA -0.752 60.184 61.300 -0.607 0.000 1.119 1098 I CB 1.035 38.626 38.000 -0.682 0.000 1.261 1098 I HN 0.542 nan 8.210 nan 0.000 0.448 1099 F N 5.938 125.680 119.950 -0.346 0.000 2.371 1099 F HA 0.389 4.913 4.527 -0.005 0.000 0.363 1099 F C -0.000 175.579 175.800 -0.367 0.000 1.122 1099 F CA -0.442 57.412 58.000 -0.244 0.000 1.129 1099 F CB 0.423 39.357 39.000 -0.111 0.000 1.173 1099 F HN 0.230 nan 8.300 nan 0.000 0.489 1100 F N 3.119 123.047 119.950 -0.038 0.000 2.444 1100 F HA 0.208 4.732 4.527 -0.005 0.000 0.360 1100 F C 0.805 176.601 175.800 -0.007 0.000 1.106 1100 F CA -0.743 57.241 58.000 -0.027 0.000 1.170 1100 F CB 0.592 39.563 39.000 -0.048 0.000 1.113 1100 F HN 0.355 nan 8.300 nan 0.000 0.521 1101 K N 3.940 124.422 120.400 0.136 0.000 2.511 1101 K HA -0.093 4.224 4.320 -0.005 0.000 0.280 1101 K C 0.228 176.873 176.600 0.076 0.000 1.008 1101 K CA 0.446 56.780 56.287 0.079 0.000 1.050 1101 K CB 0.168 32.700 32.500 0.052 0.000 0.889 1101 K HN 0.723 nan 8.250 nan 0.000 0.484 1102 D N 1.600 122.022 120.400 0.037 0.000 3.012 1102 D HA -0.220 4.417 4.640 -0.005 0.000 0.222 1102 D C -0.305 176.001 176.300 0.010 0.000 1.167 1102 D CA 1.371 55.383 54.000 0.020 0.000 0.854 1102 D CB -0.437 40.377 40.800 0.023 0.000 1.107 1102 D HN 0.691 nan 8.370 nan 0.000 0.421 1103 D N -1.855 118.542 120.400 -0.004 0.000 3.158 1103 D HA 0.546 5.184 4.640 -0.005 0.000 0.314 1103 D C 0.626 176.752 176.300 -0.291 0.000 1.308 1103 D CA 0.301 54.248 54.000 -0.089 0.000 1.001 1103 D CB 0.589 41.388 40.800 -0.002 0.000 1.389 1103 D HN 0.002 nan 8.370 nan 0.000 0.595 1104 G N -0.829 107.448 108.800 -0.871 0.000 2.535 1104 G HA2 0.497 4.455 3.960 -0.005 0.000 0.282 1104 G HA3 0.497 4.455 3.960 -0.005 0.000 0.282 1104 G C -0.532 173.855 174.900 -0.855 0.000 1.350 1104 G CA -0.330 43.943 45.100 -1.379 0.000 1.039 1104 G HN 0.657 nan 8.290 nan 0.000 0.509 1105 N N -2.682 115.694 118.700 -0.540 0.000 2.229 1105 N HA 0.480 5.217 4.740 -0.005 0.000 0.298 1105 N C -1.784 173.888 175.510 0.268 0.000 1.114 1105 N CA -0.835 52.142 53.050 -0.122 0.000 0.776 1105 N CB 1.702 39.999 38.487 -0.316 0.000 1.501 1105 N HN 0.315 nan 8.380 nan 0.000 0.474 1106 Y N 0.212 120.625 120.300 0.188 0.000 2.361 1106 Y HA 0.477 5.024 4.550 -0.005 0.000 0.332 1106 Y C 0.060 175.938 175.900 -0.036 0.000 1.101 1106 Y CA -1.041 57.148 58.100 0.149 0.000 1.137 1106 Y CB 1.483 40.066 38.460 0.204 0.000 1.207 1106 Y HN 0.396 nan 8.280 nan 0.000 0.463 1107 K N 2.086 122.572 120.400 0.144 0.000 2.323 1107 K HA 0.577 4.894 4.320 -0.005 0.000 0.259 1107 K C -0.607 176.021 176.600 0.048 0.000 0.947 1107 K CA -0.686 55.627 56.287 0.043 0.000 0.819 1107 K CB 1.917 34.422 32.500 0.009 0.000 1.109 1107 K HN 0.762 nan 8.250 nan 0.000 0.429 1108 T N -0.114 114.470 114.554 0.051 0.000 2.906 1108 T HA 0.552 4.899 4.350 -0.005 0.000 0.295 1108 T C -0.705 174.032 174.700 0.061 0.000 1.061 1108 T CA -1.041 61.089 62.100 0.050 0.000 1.000 1108 T CB 2.118 71.031 68.868 0.076 0.000 1.103 1108 T HN 0.594 nan 8.240 nan 0.000 0.486 1109 R N 0.886 121.419 120.500 0.055 0.000 2.538 1109 R HA 0.711 5.048 4.340 -0.005 0.000 0.292 1109 R C -1.674 174.670 176.300 0.073 0.000 1.008 1109 R CA -0.644 55.498 56.100 0.070 0.000 0.896 1109 R CB 1.625 31.956 30.300 0.051 0.000 1.187 1109 R HN 1.029 nan 8.270 nan 0.000 0.440 1110 A N 3.733 126.617 122.820 0.105 0.000 2.393 1110 A HA 0.455 4.773 4.320 -0.005 0.000 0.306 1110 A C -1.161 176.482 177.584 0.100 0.000 1.050 1110 A CA -0.708 51.389 52.037 0.101 0.000 0.724 1110 A CB 1.605 20.685 19.000 0.134 0.000 1.248 1110 A HN 0.788 nan 8.150 nan 0.000 0.424 1111 E N 1.149 121.380 120.200 0.051 0.000 2.133 1111 E HA 0.501 4.848 4.350 -0.005 0.000 0.274 1111 E C -1.210 175.354 176.600 -0.060 0.000 0.930 1111 E CA -0.543 55.863 56.400 0.011 0.000 0.770 1111 E CB 2.004 31.711 29.700 0.012 0.000 1.104 1111 E HN 0.398 nan 8.360 nan 0.000 0.403 1112 V N 4.698 124.489 119.914 -0.204 0.000 2.409 1112 V HA 0.458 4.575 4.120 -0.005 0.000 0.291 1112 V C -0.191 175.698 176.094 -0.342 0.000 1.020 1112 V CA -0.595 61.514 62.300 -0.320 0.000 0.848 1112 V CB 0.986 32.478 31.823 -0.552 0.000 0.990 1112 V HN 0.687 nan 8.190 nan 0.000 0.430 1113 K N 3.257 123.528 120.400 -0.215 0.000 2.615 1113 K HA 0.602 4.919 4.320 -0.005 0.000 0.291 1113 K C -1.660 174.851 176.600 -0.148 0.000 1.017 1113 K CA -0.928 55.284 56.287 -0.125 0.000 0.882 1113 K CB 1.435 33.911 32.500 -0.039 0.000 1.522 1113 K HN 0.208 nan 8.250 nan 0.000 0.412 1114 F N 1.455 121.388 119.950 -0.028 0.000 2.396 1114 F HA 0.247 4.771 4.527 -0.004 0.000 0.343 1114 F C 0.326 176.116 175.800 -0.016 0.000 1.104 1114 F CA 0.019 58.005 58.000 -0.024 0.000 1.161 1114 F CB 1.206 40.176 39.000 -0.049 0.000 1.146 1114 F HN 0.316 nan 8.300 nan 0.000 0.522 1115 E N 3.012 123.304 120.200 0.154 0.000 2.183 1115 E HA 0.361 4.708 4.350 -0.005 0.000 0.250 1115 E C 0.715 177.389 176.600 0.123 0.000 0.901 1115 E CA 0.017 56.480 56.400 0.105 0.000 0.741 1115 E CB 1.095 30.828 29.700 0.054 0.000 1.182 1115 E HN 0.835 nan 8.360 nan 0.000 0.425 1116 G N 4.721 113.587 108.800 0.110 0.000 2.591 1116 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.298 1116 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.298 1116 G C 0.621 175.596 174.900 0.124 0.000 1.195 1116 G CA 0.440 45.586 45.100 0.076 0.000 0.989 1116 G HN 0.501 nan 8.290 nan 0.000 0.551 1117 D N 1.267 121.731 120.400 0.108 0.000 2.347 1117 D HA 0.220 4.857 4.640 -0.005 0.000 0.213 1117 D C 1.203 177.662 176.300 0.264 0.000 0.985 1117 D CA 1.287 55.366 54.000 0.132 0.000 0.879 1117 D CB -0.004 40.833 40.800 0.063 0.000 0.919 1117 D HN 0.361 nan 8.370 nan 0.000 0.526 1118 T N 1.589 116.275 114.554 0.221 0.000 2.795 1118 T HA 0.230 4.578 4.350 -0.005 0.000 0.282 1118 T C -0.014 174.672 174.700 -0.024 0.000 0.980 1118 T CA -0.662 61.504 62.100 0.111 0.000 1.012 1118 T CB 1.798 70.698 68.868 0.053 0.000 0.936 1118 T HN -0.093 nan 8.240 nan 0.000 0.457 1119 L N 5.402 126.506 121.223 -0.198 0.000 2.319 1119 L HA 0.489 4.826 4.340 -0.005 0.000 0.280 1119 L C -0.834 175.934 176.870 -0.170 0.000 1.099 1119 L CA -0.153 54.400 54.840 -0.478 0.000 0.828 1119 L CB 0.604 42.453 42.059 -0.350 0.000 1.150 1119 L HN 0.392 nan 8.230 nan 0.000 0.442 1120 V N 5.952 125.767 119.914 -0.166 0.000 2.495 1120 V HA 0.379 4.496 4.120 -0.005 0.000 0.298 1120 V C 0.125 176.193 176.094 -0.043 0.000 1.031 1120 V CA -0.803 61.461 62.300 -0.060 0.000 0.871 1120 V CB 1.860 33.662 31.823 -0.036 0.000 0.988 1120 V HN 0.810 nan 8.190 nan 0.000 0.432 1121 N N 4.261 122.970 118.700 0.014 0.000 2.569 1121 N HA 0.429 5.166 4.740 -0.005 0.000 0.254 1121 N C -0.689 174.852 175.510 0.052 0.000 1.004 1121 N CA -0.696 52.377 53.050 0.039 0.000 0.904 1121 N CB 0.854 39.399 38.487 0.095 0.000 1.165 1121 N HN 0.600 nan 8.380 nan 0.000 0.513 1122 R N 3.603 124.123 120.500 0.033 0.000 2.295 1122 R HA 0.497 4.834 4.340 -0.005 0.000 0.324 1122 R C -0.674 175.648 176.300 0.037 0.000 0.968 1122 R CA -0.352 55.768 56.100 0.033 0.000 0.837 1122 R CB 1.355 31.666 30.300 0.019 0.000 1.133 1122 R HN 0.466 nan 8.270 nan 0.000 0.450 1123 I N 1.965 122.555 120.570 0.034 0.000 2.545 1123 I HA 0.256 4.423 4.170 -0.005 0.000 0.292 1123 I C -0.211 175.900 176.117 -0.010 0.000 1.040 1123 I CA -0.848 60.469 61.300 0.028 0.000 1.068 1123 I CB 2.289 40.313 38.000 0.040 0.000 1.251 1123 I HN 0.560 nan 8.210 nan 0.000 0.424 1124 E N 6.512 126.702 120.200 -0.017 0.000 2.199 1124 E HA 0.726 5.073 4.350 -0.005 0.000 0.269 1124 E C -1.326 175.235 176.600 -0.065 0.000 0.899 1124 E CA -0.895 55.471 56.400 -0.056 0.000 0.772 1124 E CB 3.010 32.685 29.700 -0.043 0.000 1.155 1124 E HN 0.502 nan 8.360 nan 0.000 0.408 1125 L N 2.142 123.287 121.223 -0.129 0.000 2.385 1125 L HA 0.603 4.940 4.340 -0.005 0.000 0.273 1125 L C -1.477 175.305 176.870 -0.148 0.000 0.990 1125 L CA -0.885 53.870 54.840 -0.142 0.000 0.821 1125 L CB 1.760 43.687 42.059 -0.220 0.000 1.279 1125 L HN 0.515 nan 8.230 nan 0.000 0.412 1126 K N 3.098 123.459 120.400 -0.065 0.000 2.426 1126 K HA 0.752 5.069 4.320 -0.005 0.000 0.254 1126 K C -0.810 175.851 176.600 0.101 0.000 0.936 1126 K CA -0.325 55.957 56.287 -0.009 0.000 0.801 1126 K CB 2.057 34.561 32.500 0.007 0.000 1.139 1126 K HN 0.663 nan 8.250 nan 0.000 0.424 1127 G N 4.672 113.574 108.800 0.171 0.000 2.530 1127 G HA2 0.674 4.631 3.960 -0.005 0.000 0.316 1127 G HA3 0.674 4.631 3.960 -0.005 0.000 0.316 1127 G C -0.845 174.298 174.900 0.404 0.000 1.298 1127 G CA -0.767 44.610 45.100 0.463 0.000 0.948 1127 G HN 0.716 nan 8.290 nan 0.000 0.486 1128 I N -1.216 119.584 120.570 0.383 0.000 3.074 1128 I HA 0.686 4.853 4.170 -0.005 0.000 0.310 1128 I C -0.501 175.652 176.117 0.059 0.000 1.153 1128 I CA -1.030 60.401 61.300 0.218 0.000 0.993 1128 I CB 2.676 40.736 38.000 0.100 0.000 1.237 1128 I HN 0.432 nan 8.210 nan 0.000 0.443 1129 D N 1.218 121.647 120.400 0.048 0.000 2.981 1129 D HA -0.194 4.443 4.640 -0.005 0.000 0.223 1129 D C -0.619 175.585 176.300 -0.160 0.000 1.151 1129 D CA 1.136 55.101 54.000 -0.057 0.000 0.827 1129 D CB -1.303 39.434 40.800 -0.105 0.000 1.101 1129 D HN 0.444 nan 8.370 nan 0.000 0.426 1130 F N 0.862 120.825 119.950 0.022 0.000 2.389 1130 F HA 0.232 4.756 4.527 -0.005 0.000 0.337 1130 F C 1.626 177.422 175.800 -0.006 0.000 1.112 1130 F CA -0.108 57.885 58.000 -0.012 0.000 1.192 1130 F CB 0.688 39.665 39.000 -0.038 0.000 1.185 1130 F HN -0.405 nan 8.300 nan 0.000 0.552 1131 K N 2.678 123.170 120.400 0.153 0.000 2.297 1131 K HA 0.073 4.390 4.320 -0.005 0.000 0.286 1131 K C 0.743 177.396 176.600 0.089 0.000 1.053 1131 K CA -0.410 55.930 56.287 0.089 0.000 0.940 1131 K CB 0.877 33.407 32.500 0.050 0.000 1.019 1131 K HN 0.551 nan 8.250 nan 0.000 0.475 1132 E N 1.811 122.055 120.200 0.073 0.000 2.265 1132 E HA -0.180 4.167 4.350 -0.005 0.000 0.196 1132 E C 0.657 177.273 176.600 0.028 0.000 0.996 1132 E CA 1.217 57.652 56.400 0.058 0.000 0.832 1132 E CB 0.104 29.844 29.700 0.066 0.000 0.756 1132 E HN 0.669 nan 8.360 nan 0.000 0.491 1133 D N -0.501 119.915 120.400 0.027 0.000 2.462 1133 D HA 0.085 4.722 4.640 -0.005 0.000 0.221 1133 D C 0.872 177.178 176.300 0.011 0.000 1.173 1133 D CA -0.140 53.870 54.000 0.016 0.000 0.831 1133 D CB -0.034 40.777 40.800 0.018 0.000 1.001 1133 D HN -0.072 nan 8.370 nan 0.000 0.499 1134 G N 0.510 109.318 108.800 0.012 0.000 2.535 1134 G HA2 0.028 3.985 3.960 -0.005 0.000 0.282 1134 G HA3 0.028 3.985 3.960 -0.005 0.000 0.282 1134 G C 0.900 175.788 174.900 -0.020 0.000 1.350 1134 G CA -0.474 44.632 45.100 0.010 0.000 1.039 1134 G HN -0.039 nan 8.290 nan 0.000 0.509 1135 N N -0.920 117.767 118.700 -0.022 0.000 2.309 1135 N HA -0.076 4.661 4.740 -0.005 0.000 0.182 1135 N C 1.999 177.423 175.510 -0.143 0.000 1.018 1135 N CA 0.728 53.748 53.050 -0.049 0.000 0.876 1135 N CB -0.022 38.457 38.487 -0.014 0.000 0.972 1135 N HN 0.356 nan 8.380 nan 0.000 0.434 1136 I N 0.488 120.940 120.570 -0.198 0.000 2.405 1136 I HA -0.042 4.125 4.170 -0.005 0.000 0.236 1136 I C 2.121 177.953 176.117 -0.475 0.000 1.071 1136 I CA 0.485 61.549 61.300 -0.393 0.000 1.398 1136 I CB -0.408 37.280 38.000 -0.519 0.000 1.162 1136 I HN -0.066 nan 8.210 nan 0.000 0.432 1137 L N 0.401 121.423 121.223 -0.335 0.000 2.275 1137 L HA -0.070 4.268 4.340 -0.005 0.000 0.215 1137 L C 2.145 178.913 176.870 -0.169 0.000 1.119 1137 L CA 1.152 55.813 54.840 -0.297 0.000 0.790 1137 L CB -0.863 41.104 42.059 -0.153 0.000 0.919 1137 L HN 0.419 nan 8.230 nan 0.000 0.443 1138 G N -2.825 105.906 108.800 -0.115 0.000 2.985 1138 G HA2 -0.070 3.887 3.960 -0.005 0.000 0.209 1138 G HA3 -0.070 3.887 3.960 -0.005 0.000 0.209 1138 G C 0.324 175.254 174.900 0.051 0.000 1.165 1138 G CA -0.277 44.816 45.100 -0.012 0.000 0.776 1138 G HN 0.545 nan 8.290 nan 0.000 0.541 1139 H N -0.257 118.749 119.070 -0.106 0.000 2.672 1139 H HA -0.115 4.439 4.556 -0.005 0.000 0.325 1139 H C 0.615 175.915 175.328 -0.047 0.000 1.158 1139 H CA 1.229 57.222 56.048 -0.091 0.000 1.134 1139 H CB -0.989 28.716 29.762 -0.096 0.000 1.553 1139 H HN 0.486 nan 8.280 nan 0.000 0.419 1140 K N 0.673 121.080 120.400 0.011 0.000 2.373 1140 K HA 0.269 4.587 4.320 -0.005 0.000 0.202 1140 K C 0.763 177.382 176.600 0.031 0.000 1.025 1140 K CA -0.048 56.255 56.287 0.026 0.000 1.115 1140 K CB 1.076 33.584 32.500 0.014 0.000 0.858 1140 K HN 0.179 nan 8.250 nan 0.000 0.525 1141 L N 2.022 123.258 121.223 0.023 0.000 2.312 1141 L HA 0.214 4.551 4.340 -0.005 0.000 0.281 1141 L C 0.465 177.395 176.870 0.100 0.000 1.070 1141 L CA -0.506 54.360 54.840 0.045 0.000 0.805 1141 L CB 0.844 42.897 42.059 -0.012 0.000 1.174 1141 L HN 0.090 nan 8.230 nan 0.000 0.434 1142 E N 1.039 121.306 120.200 0.112 0.000 2.398 1142 E HA -0.070 4.277 4.350 -0.005 0.000 0.263 1142 E C -0.957 175.769 176.600 0.210 0.000 1.046 1142 E CA -0.056 56.431 56.400 0.145 0.000 0.908 1142 E CB 0.654 30.423 29.700 0.115 0.000 0.963 1142 E HN 0.336 nan 8.360 nan 0.000 0.431 1143 Y N 4.677 125.036 120.300 0.098 0.000 2.636 1143 Y HA 0.072 4.619 4.550 -0.005 0.000 0.334 1143 Y C -0.678 175.299 175.900 0.128 0.000 1.286 1143 Y CA -0.224 57.948 58.100 0.119 0.000 1.688 1143 Y CB -0.815 37.698 38.460 0.088 0.000 1.662 1143 Y HN 0.485 nan 8.280 nan 0.000 0.465 1144 N N 1.117 119.830 118.700 0.021 0.000 3.308 1144 N HA 0.377 5.114 4.740 -0.005 0.000 0.276 1144 N C -2.376 173.232 175.510 0.164 0.000 1.533 1144 N CA -1.035 52.038 53.050 0.038 0.000 0.878 1144 N CB 1.249 39.781 38.487 0.075 0.000 1.566 1144 N HN 0.131 nan 8.380 nan 0.000 0.546 1145 Y N -0.782 119.533 120.300 0.025 0.000 2.480 1145 Y HA 0.452 4.999 4.550 -0.005 0.000 0.329 1145 Y C -1.381 174.561 175.900 0.069 0.000 1.127 1145 Y CA -0.730 57.418 58.100 0.081 0.000 1.037 1145 Y CB 1.729 40.229 38.460 0.067 0.000 1.320 1145 Y HN 0.590 nan 8.280 nan 0.000 0.446 1146 N N 1.485 120.186 118.700 0.001 0.000 2.482 1146 N HA 0.384 5.121 4.740 -0.005 0.000 0.279 1146 N C -0.925 174.552 175.510 -0.054 0.000 1.182 1146 N CA -0.533 52.474 53.050 -0.072 0.000 0.969 1146 N CB 1.560 39.894 38.487 -0.255 0.000 1.201 1146 N HN 0.470 nan 8.380 nan 0.000 0.523 1147 S N 0.149 115.760 115.700 -0.148 0.000 2.565 1147 S HA 0.295 4.762 4.470 -0.005 0.000 0.276 1147 S C -0.556 173.816 174.600 -0.380 0.000 1.326 1147 S CA -0.203 57.947 58.200 -0.083 0.000 1.045 1147 S CB 0.104 63.288 63.200 -0.027 0.000 0.918 1147 S HN 0.465 nan 8.310 nan 0.000 0.505 1148 H N 0.358 119.467 119.070 0.065 0.000 2.980 1148 H HA 0.473 5.026 4.556 -0.005 0.000 0.367 1148 H C -0.757 174.560 175.328 -0.020 0.000 1.206 1148 H CA -0.904 55.142 56.048 -0.003 0.000 1.126 1148 H CB 1.072 30.804 29.762 -0.050 0.000 1.838 1148 H HN 0.403 nan 8.280 nan 0.000 0.552 1149 N N 0.485 119.200 118.700 0.025 0.000 2.443 1149 N HA 0.418 5.155 4.740 -0.005 0.000 0.295 1149 N C -1.100 174.179 175.510 -0.384 0.000 1.076 1149 N CA -0.530 52.404 53.050 -0.192 0.000 0.919 1149 N CB 2.307 40.515 38.487 -0.464 0.000 1.176 1149 N HN 0.174 nan 8.380 nan 0.000 0.487 1150 V N 2.731 122.379 119.914 -0.444 0.000 2.444 1150 V HA 0.335 4.452 4.120 -0.005 0.000 0.294 1150 V C -1.021 174.833 176.094 -0.400 0.000 1.022 1150 V CA -0.689 61.340 62.300 -0.450 0.000 0.850 1150 V CB 0.507 32.031 31.823 -0.499 0.000 0.992 1150 V HN 0.492 nan 8.190 nan 0.000 0.426 1151 Y N 5.077 125.427 120.300 0.082 0.000 2.326 1151 Y HA 0.624 5.171 4.550 -0.005 0.000 0.337 1151 Y C 0.299 176.214 175.900 0.025 0.000 1.023 1151 Y CA -0.467 57.670 58.100 0.063 0.000 1.143 1151 Y CB 1.193 39.683 38.460 0.049 0.000 1.183 1151 Y HN 0.428 nan 8.280 nan 0.000 0.485 1152 I N 5.749 126.343 120.570 0.040 0.000 2.474 1152 I HA 0.521 4.688 4.170 -0.005 0.000 0.294 1152 I C -0.411 175.687 176.117 -0.032 0.000 1.005 1152 I CA -0.842 60.420 61.300 -0.062 0.000 1.113 1152 I CB 1.465 39.295 38.000 -0.283 0.000 1.289 1152 I HN 0.597 nan 8.210 nan 0.000 0.436 1153 M N 4.093 123.690 119.600 -0.004 0.000 2.531 1153 M HA 0.806 5.283 4.480 -0.005 0.000 0.286 1153 M C -0.978 175.306 176.300 -0.028 0.000 1.232 1153 M CA -0.849 54.461 55.300 0.016 0.000 0.877 1153 M CB 2.115 34.737 32.600 0.036 0.000 1.726 1153 M HN 0.469 nan 8.290 nan 0.000 0.463 1154 A N 0.964 123.779 122.820 -0.008 0.000 2.425 1154 A HA 0.386 4.704 4.320 -0.005 0.000 0.249 1154 A C -0.701 176.854 177.584 -0.048 0.000 1.084 1154 A CA 0.008 52.018 52.037 -0.046 0.000 0.781 1154 A CB 0.092 19.093 19.000 0.000 0.000 1.019 1154 A HN 0.813 nan 8.150 nan 0.000 0.490 1155 D N 1.483 121.834 120.400 -0.082 0.000 2.432 1155 D HA 0.262 4.899 4.640 -0.005 0.000 0.265 1155 D C 0.784 177.061 176.300 -0.038 0.000 1.160 1155 D CA -0.296 53.673 54.000 -0.051 0.000 0.911 1155 D CB 0.545 41.310 40.800 -0.060 0.000 1.052 1155 D HN 0.513 nan 8.370 nan 0.000 0.508 1156 K N 0.968 121.359 120.400 -0.016 0.000 2.152 1156 K HA -0.132 4.185 4.320 -0.005 0.000 0.206 1156 K C 1.734 178.335 176.600 0.002 0.000 1.048 1156 K CA 1.157 57.443 56.287 -0.003 0.000 0.933 1156 K CB 0.319 32.822 32.500 0.006 0.000 0.721 1156 K HN 0.482 nan 8.250 nan 0.000 0.447 1157 Q N 0.222 120.023 119.800 0.002 0.000 2.119 1157 Q HA -0.099 4.239 4.340 -0.005 0.000 0.201 1157 Q C 1.357 177.363 176.000 0.010 0.000 0.972 1157 Q CA 0.946 56.753 55.803 0.007 0.000 0.847 1157 Q CB 0.171 28.913 28.738 0.007 0.000 0.903 1157 Q HN 0.103 nan 8.270 nan 0.000 0.433 1158 K N 0.527 120.930 120.400 0.004 0.000 2.404 1158 K HA 0.027 4.344 4.320 -0.005 0.000 0.194 1158 K C 0.172 176.785 176.600 0.022 0.000 1.023 1158 K CA -0.091 56.203 56.287 0.012 0.000 1.094 1158 K CB 0.098 32.600 32.500 0.004 0.000 0.841 1158 K HN 0.122 nan 8.250 nan 0.000 0.523 1159 N N 0.700 119.411 118.700 0.018 0.000 2.727 1159 N HA -0.176 4.561 4.740 -0.005 0.000 0.249 1159 N C -0.243 175.295 175.510 0.046 0.000 1.048 1159 N CA 1.058 54.134 53.050 0.043 0.000 0.714 1159 N CB -0.894 37.634 38.487 0.070 0.000 0.959 1159 N HN 0.458 nan 8.380 nan 0.000 0.544 1160 G N -1.085 107.666 108.800 -0.082 0.000 2.947 1160 G HA2 0.739 4.696 3.960 -0.005 0.000 0.293 1160 G HA3 0.739 4.696 3.960 -0.005 0.000 0.293 1160 G C -0.615 173.989 174.900 -0.493 0.000 1.243 1160 G CA -0.307 44.598 45.100 -0.325 0.000 0.802 1160 G HN 0.549 nan 8.290 nan 0.000 0.560 1161 I N -2.683 117.503 120.570 -0.640 0.000 2.892 1161 I HA 0.809 4.976 4.170 -0.005 0.000 0.306 1161 I C -1.138 174.843 176.117 -0.226 0.000 1.078 1161 I CA -1.170 59.856 61.300 -0.457 0.000 1.032 1161 I CB 2.606 40.226 38.000 -0.633 0.000 1.229 1161 I HN 0.237 nan 8.210 nan 0.000 0.435 1162 K N 2.843 123.177 120.400 -0.110 0.000 2.316 1162 K HA 0.806 5.123 4.320 -0.005 0.000 0.251 1162 K C -1.529 175.092 176.600 0.036 0.000 0.934 1162 K CA -0.836 55.445 56.287 -0.010 0.000 0.802 1162 K CB 2.860 35.372 32.500 0.019 0.000 1.171 1162 K HN 0.484 nan 8.250 nan 0.000 0.426 1163 V N 2.560 122.534 119.914 0.100 0.000 2.760 1163 V HA 0.402 4.520 4.120 -0.005 0.000 0.309 1163 V C -1.277 174.925 176.094 0.180 0.000 1.077 1163 V CA -1.049 61.352 62.300 0.170 0.000 0.910 1163 V CB 1.968 33.932 31.823 0.234 0.000 1.008 1163 V HN 1.007 nan 8.190 nan 0.000 0.424 1164 N N 2.907 121.735 118.700 0.213 0.000 2.277 1164 N HA 0.866 5.603 4.740 -0.005 0.000 0.286 1164 N C -1.021 174.665 175.510 0.293 0.000 1.140 1164 N CA -0.783 52.301 53.050 0.058 0.000 0.799 1164 N CB 2.470 40.882 38.487 -0.126 0.000 1.596 1164 N HN 0.630 nan 8.380 nan 0.000 0.473 1165 F N -2.873 117.024 119.950 -0.089 0.000 2.799 1165 F HA 0.613 5.137 4.527 -0.005 0.000 0.316 1165 F C -1.803 173.928 175.800 -0.115 0.000 1.155 1165 F CA -1.173 56.798 58.000 -0.048 0.000 0.916 1165 F CB 1.422 40.361 39.000 -0.102 0.000 1.294 1165 F HN 0.356 nan 8.300 nan 0.000 0.447 1166 K N 2.647 123.084 120.400 0.061 0.000 2.345 1166 K HA 0.645 4.962 4.320 -0.005 0.000 0.255 1166 K C -1.411 175.141 176.600 -0.079 0.000 0.934 1166 K CA -0.844 55.413 56.287 -0.050 0.000 0.801 1166 K CB 2.519 35.009 32.500 -0.017 0.000 1.137 1166 K HN 0.438 nan 8.250 nan 0.000 0.424 1167 I N 2.849 123.277 120.570 -0.236 0.000 2.392 1167 I HA 0.297 4.464 4.170 -0.005 0.000 0.295 1167 I C 0.147 176.068 176.117 -0.328 0.000 0.985 1167 I CA -0.676 60.290 61.300 -0.556 0.000 1.221 1167 I CB 1.316 38.939 38.000 -0.628 0.000 1.366 1167 I HN 0.481 nan 8.210 nan 0.000 0.467 1168 R N 5.462 125.890 120.500 -0.120 0.000 2.246 1168 R HA 0.364 4.701 4.340 -0.005 0.000 0.332 1168 R C -0.668 175.517 176.300 -0.191 0.000 0.974 1168 R CA -0.711 55.342 56.100 -0.078 0.000 0.837 1168 R CB 1.056 31.381 30.300 0.042 0.000 1.145 1168 R HN 0.492 nan 8.270 nan 0.000 0.467 1169 H N 2.079 121.145 119.070 -0.005 0.000 2.562 1169 H HA 0.168 4.721 4.556 -0.005 0.000 0.314 1169 H C -0.056 175.275 175.328 0.006 0.000 1.079 1169 H CA -0.630 55.402 56.048 -0.027 0.000 1.349 1169 H CB 1.047 30.834 29.762 0.042 0.000 1.432 1169 H HN 0.306 nan 8.280 nan 0.000 0.479 1170 N N 3.177 121.945 118.700 0.114 0.000 2.475 1170 N HA 0.090 4.828 4.740 -0.005 0.000 0.267 1170 N C 0.351 175.917 175.510 0.093 0.000 1.169 1170 N CA 0.026 53.125 53.050 0.082 0.000 0.947 1170 N CB 0.793 39.316 38.487 0.060 0.000 1.061 1170 N HN 0.444 nan 8.380 nan 0.000 0.466 1171 I N 1.074 121.689 120.570 0.075 0.000 2.577 1171 I HA 0.057 4.224 4.170 -0.005 0.000 0.300 1171 I C 1.884 178.033 176.117 0.054 0.000 0.990 1171 I CA -0.535 60.802 61.300 0.063 0.000 1.283 1171 I CB 1.153 39.186 38.000 0.054 0.000 1.411 1171 I HN 0.620 nan 8.210 nan 0.000 0.515 1172 E N 2.899 123.129 120.200 0.051 0.000 2.265 1172 E HA -0.254 4.093 4.350 -0.005 0.000 0.196 1172 E C 0.673 177.296 176.600 0.038 0.000 0.996 1172 E CA 1.400 57.829 56.400 0.048 0.000 0.832 1172 E CB -0.156 29.572 29.700 0.047 0.000 0.756 1172 E HN 0.789 nan 8.360 nan 0.000 0.491 1173 D N -0.332 120.089 120.400 0.034 0.000 2.340 1173 D HA 0.074 4.711 4.640 -0.005 0.000 0.220 1173 D C 1.341 177.658 176.300 0.027 0.000 1.039 1173 D CA 0.654 54.671 54.000 0.028 0.000 0.866 1173 D CB 0.432 41.247 40.800 0.025 0.000 0.913 1173 D HN 0.376 nan 8.370 nan 0.000 0.523 1174 G N -0.710 108.108 108.800 0.031 0.000 2.194 1174 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.236 1174 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.236 1174 G C 0.438 175.355 174.900 0.028 0.000 0.987 1174 G CA 0.312 45.429 45.100 0.028 0.000 0.635 1174 G HN 0.602 nan 8.290 nan 0.000 0.520 1175 S N -1.316 114.403 115.700 0.031 0.000 2.646 1175 S HA 0.744 5.212 4.470 -0.005 0.000 0.273 1175 S C 0.228 174.854 174.600 0.043 0.000 1.168 1175 S CA 0.317 58.537 58.200 0.033 0.000 1.013 1175 S CB 1.385 64.604 63.200 0.032 0.000 1.098 1175 S HN 0.931 nan 8.310 nan 0.000 0.544 1176 V N 2.149 122.091 119.914 0.046 0.000 2.638 1176 V HA 0.452 4.569 4.120 -0.005 0.000 0.306 1176 V C -0.871 175.270 176.094 0.079 0.000 1.052 1176 V CA -0.672 61.663 62.300 0.058 0.000 0.885 1176 V CB 1.634 33.481 31.823 0.040 0.000 0.999 1176 V HN 0.833 nan 8.190 nan 0.000 0.424 1177 Q N 3.665 123.539 119.800 0.123 0.000 2.368 1177 Q HA 0.563 4.900 4.340 -0.005 0.000 0.256 1177 Q C -1.159 174.948 176.000 0.178 0.000 0.980 1177 Q CA -0.241 55.664 55.803 0.170 0.000 0.887 1177 Q CB 1.497 30.372 28.738 0.228 0.000 1.221 1177 Q HN 0.683 nan 8.270 nan 0.000 0.458 1178 L N 3.335 124.627 121.223 0.115 0.000 2.371 1178 L HA 0.752 5.089 4.340 -0.005 0.000 0.272 1178 L C -0.964 175.922 176.870 0.026 0.000 1.124 1178 L CA 0.202 55.069 54.840 0.046 0.000 0.816 1178 L CB 1.256 43.326 42.059 0.017 0.000 1.129 1178 L HN 0.769 nan 8.230 nan 0.000 0.448 1179 A N 4.387 127.150 122.820 -0.094 0.000 2.410 1179 A HA 0.410 4.727 4.320 -0.005 0.000 0.289 1179 A C -1.049 176.418 177.584 -0.196 0.000 1.200 1179 A CA -0.717 51.130 52.037 -0.316 0.000 0.751 1179 A CB 0.160 18.889 19.000 -0.452 0.000 1.161 1179 A HN 0.707 nan 8.150 nan 0.000 0.459 1180 D N 2.090 122.389 120.400 -0.168 0.000 2.317 1180 D HA 0.255 4.892 4.640 -0.005 0.000 0.252 1180 D C -0.712 175.462 176.300 -0.209 0.000 1.174 1180 D CA 0.673 54.606 54.000 -0.112 0.000 0.866 1180 D CB 0.735 41.568 40.800 0.054 0.000 1.127 1180 D HN 0.571 nan 8.370 nan 0.000 0.467 1181 H N 1.543 120.240 119.070 -0.621 0.000 2.476 1181 H HA 0.285 4.838 4.556 -0.005 0.000 0.328 1181 H C -0.815 174.073 175.328 -0.732 0.000 1.073 1181 H CA -0.277 55.346 56.048 -0.709 0.000 1.229 1181 H CB 0.602 29.473 29.762 -1.485 0.000 1.432 1181 H HN 0.296 nan 8.280 nan 0.000 0.477 1182 Y N 1.511 121.764 120.300 -0.077 0.000 2.341 1182 Y HA 0.341 4.888 4.550 -0.005 0.000 0.338 1182 Y C 0.020 175.938 175.900 0.030 0.000 0.965 1182 Y CA -0.690 57.415 58.100 0.009 0.000 1.108 1182 Y CB 1.742 40.246 38.460 0.074 0.000 1.180 1182 Y HN 0.546 nan 8.280 nan 0.000 0.458 1183 Q N 3.879 123.787 119.800 0.180 0.000 2.359 1183 Q HA 0.509 4.846 4.340 -0.005 0.000 0.274 1183 Q C -1.757 174.327 176.000 0.139 0.000 1.074 1183 Q CA -0.938 54.968 55.803 0.172 0.000 0.810 1183 Q CB 2.429 31.302 28.738 0.226 0.000 1.342 1183 Q HN 0.808 nan 8.270 nan 0.000 0.427 1184 Q N 2.121 121.992 119.800 0.117 0.000 2.372 1184 Q HA 0.608 4.945 4.340 -0.005 0.000 0.273 1184 Q C -1.546 174.496 176.000 0.070 0.000 1.078 1184 Q CA -0.962 54.880 55.803 0.064 0.000 0.806 1184 Q CB 1.918 30.688 28.738 0.053 0.000 1.332 1184 Q HN 0.543 nan 8.270 nan 0.000 0.435 1185 N N 0.712 119.403 118.700 -0.014 0.000 2.284 1185 N HA 0.599 5.336 4.740 -0.005 0.000 0.300 1185 N C -1.576 173.942 175.510 0.013 0.000 1.047 1185 N CA -0.394 52.671 53.050 0.025 0.000 0.821 1185 N CB 2.514 40.949 38.487 -0.088 0.000 1.337 1185 N HN 0.593 nan 8.380 nan 0.000 0.482 1186 T N 1.566 116.239 114.554 0.198 0.000 2.886 1186 T HA 0.548 4.895 4.350 -0.005 0.000 0.292 1186 T C -2.764 172.144 174.700 0.347 0.000 1.012 1186 T CA -1.292 60.939 62.100 0.219 0.000 0.982 1186 T CB 2.065 71.020 68.868 0.145 0.000 1.018 1186 T HN 0.244 nan 8.240 nan 0.000 0.451 1187 P HA 0.369 nan 4.420 nan 0.000 0.274 1187 P C 0.468 177.877 177.300 0.181 0.000 1.231 1187 P CA -0.365 62.896 63.100 0.269 0.000 0.790 1187 P CB 0.860 32.671 31.700 0.185 0.000 0.951 1188 I N 0.074 120.732 120.570 0.146 0.000 2.494 1188 I HA 0.040 4.207 4.170 -0.005 0.000 0.250 1188 I C 1.598 177.758 176.117 0.071 0.000 1.112 1188 I CA 0.854 62.213 61.300 0.098 0.000 1.438 1188 I CB -0.580 37.465 38.000 0.075 0.000 1.111 1188 I HN 0.421 nan 8.210 nan 0.000 0.431 1189 G N 0.803 109.640 108.800 0.062 0.000 2.580 1189 G HA2 0.101 4.059 3.960 -0.005 0.000 0.278 1189 G HA3 0.101 4.059 3.960 -0.005 0.000 0.278 1189 G C -0.145 174.781 174.900 0.043 0.000 1.212 1189 G CA -0.067 45.059 45.100 0.043 0.000 0.939 1189 G HN 0.370 nan 8.290 nan 0.000 0.513 1190 D N -1.323 119.095 120.400 0.030 0.000 2.349 1190 D HA 0.193 4.830 4.640 -0.005 0.000 0.214 1190 D C 1.389 177.701 176.300 0.020 0.000 1.063 1190 D CA 0.118 54.135 54.000 0.028 0.000 0.847 1190 D CB 0.080 40.892 40.800 0.021 0.000 0.933 1190 D HN 0.543 nan 8.370 nan 0.000 0.513 1191 G N 1.345 110.153 108.800 0.014 0.000 2.699 1191 G HA2 0.358 4.315 3.960 -0.005 0.000 0.246 1191 G HA3 0.358 4.315 3.960 -0.005 0.000 0.246 1191 G C -1.975 172.928 174.900 0.005 0.000 1.219 1191 G CA -0.921 44.181 45.100 0.003 0.000 0.866 1191 G HN 0.054 nan 8.290 nan 0.000 0.572 1192 P HA 0.346 nan 4.420 nan 0.000 0.275 1192 P C -0.185 177.106 177.300 -0.015 0.000 1.228 1192 P CA -0.246 62.853 63.100 -0.003 0.000 0.786 1192 P CB 1.345 33.038 31.700 -0.012 0.000 0.927 1193 V N -0.455 119.459 119.914 0.001 0.000 3.102 1193 V HA 0.538 4.655 4.120 -0.005 0.000 0.312 1193 V C -0.422 175.676 176.094 0.008 0.000 1.135 1193 V CA -1.301 60.985 62.300 -0.023 0.000 1.022 1193 V CB 1.716 33.545 31.823 0.010 0.000 1.056 1193 V HN 0.264 nan 8.190 nan 0.000 0.436 1194 L N 2.693 123.906 121.223 -0.017 0.000 2.281 1194 L HA 0.485 4.822 4.340 -0.005 0.000 0.285 1194 L C -0.537 176.381 176.870 0.081 0.000 1.074 1194 L CA -0.263 54.569 54.840 -0.015 0.000 0.817 1194 L CB 0.952 42.954 42.059 -0.096 0.000 1.168 1194 L HN 0.495 nan 8.230 nan 0.000 0.434 1195 L N 6.317 127.571 121.223 0.053 0.000 2.257 1195 L HA 0.444 4.781 4.340 -0.005 0.000 0.290 1195 L C -1.897 175.019 176.870 0.078 0.000 1.044 1195 L CA -1.767 53.108 54.840 0.059 0.000 0.810 1195 L CB 1.050 43.130 42.059 0.035 0.000 1.193 1195 L HN 0.405 nan 8.230 nan 0.000 0.425 1196 P HA 0.225 nan 4.420 nan 0.000 0.279 1196 P C -0.980 176.506 177.300 0.310 0.000 1.252 1196 P CA -0.613 62.679 63.100 0.320 0.000 0.811 1196 P CB 1.202 33.149 31.700 0.412 0.000 1.035 1197 D N 0.556 121.202 120.400 0.411 0.000 2.360 1197 D HA 0.098 4.735 4.640 -0.005 0.000 0.242 1197 D C 0.297 176.717 176.300 0.200 0.000 1.184 1197 D CA 0.179 54.288 54.000 0.181 0.000 0.930 1197 D CB 0.031 40.859 40.800 0.047 0.000 1.161 1197 D HN 0.242 nan 8.370 nan 0.000 0.447 1198 N N 1.675 120.462 118.700 0.144 0.000 2.412 1198 N HA 0.054 4.792 4.740 -0.005 0.000 0.258 1198 N C 0.133 175.781 175.510 0.230 0.000 1.236 1198 N CA 0.494 53.639 53.050 0.160 0.000 0.882 1198 N CB 0.147 38.705 38.487 0.117 0.000 1.066 1198 N HN 0.473 nan 8.380 nan 0.000 0.465 1199 H N -0.531 118.598 119.070 0.099 0.000 2.883 1199 H HA 0.404 4.957 4.556 -0.004 0.000 0.277 1199 H C -1.329 174.108 175.328 0.182 0.000 1.451 1199 H CA -0.849 55.244 56.048 0.075 0.000 1.157 1199 H CB 0.742 30.455 29.762 -0.081 0.000 1.851 1199 H HN 0.503 nan 8.280 nan 0.000 0.566 1200 Y N -0.421 119.861 120.300 -0.030 0.000 2.615 1200 Y HA 0.704 5.252 4.550 -0.004 0.000 0.341 1200 Y C -1.744 174.070 175.900 -0.144 0.000 1.089 1200 Y CA -1.417 56.557 58.100 -0.210 0.000 1.049 1200 Y CB 1.567 39.811 38.460 -0.360 0.000 1.296 1200 Y HN 0.516 nan 8.280 nan 0.000 0.470 1201 L N 2.460 123.668 121.223 -0.025 0.000 2.329 1201 L HA 0.586 4.923 4.340 -0.005 0.000 0.279 1201 L C -0.195 176.710 176.870 0.059 0.000 1.014 1201 L CA -0.988 53.805 54.840 -0.078 0.000 0.814 1201 L CB 2.057 44.080 42.059 -0.060 0.000 1.257 1201 L HN 0.807 nan 8.230 nan 0.000 0.424 1202 S N 1.905 117.597 115.700 -0.013 0.000 2.433 1202 S HA 0.550 5.018 4.470 -0.005 0.000 0.310 1202 S C -1.082 173.501 174.600 -0.028 0.000 1.097 1202 S CA -0.330 57.914 58.200 0.073 0.000 1.103 1202 S CB 0.279 63.533 63.200 0.090 0.000 0.992 1202 S HN 0.319 nan 8.310 nan 0.000 0.469 1203 Y N 2.940 123.243 120.300 0.004 0.000 2.360 1203 Y HA 0.492 5.040 4.550 -0.005 0.000 0.337 1203 Y C 0.471 176.416 175.900 0.075 0.000 1.039 1203 Y CA -0.494 57.624 58.100 0.030 0.000 1.109 1203 Y CB 1.737 40.203 38.460 0.010 0.000 1.201 1203 Y HN 0.570 nan 8.280 nan 0.000 0.458 1204 Q N 1.561 121.502 119.800 0.235 0.000 2.356 1204 Q HA 0.728 5.065 4.340 -0.005 0.000 0.270 1204 Q C -1.337 174.800 176.000 0.229 0.000 1.058 1204 Q CA -0.941 54.995 55.803 0.222 0.000 0.802 1204 Q CB 2.482 31.340 28.738 0.200 0.000 1.303 1204 Q HN 0.577 nan 8.270 nan 0.000 0.444 1205 S N 0.748 116.568 115.700 0.199 0.000 2.547 1205 S HA 0.825 5.292 4.470 -0.005 0.000 0.281 1205 S C -1.450 173.212 174.600 0.103 0.000 1.118 1205 S CA -0.821 57.445 58.200 0.110 0.000 0.947 1205 S CB 1.842 65.035 63.200 -0.011 0.000 1.053 1205 S HN 0.652 nan 8.310 nan 0.000 0.482 1206 A N 3.100 125.951 122.820 0.051 0.000 2.343 1206 A HA 0.774 5.091 4.320 -0.005 0.000 0.308 1206 A C -0.915 176.657 177.584 -0.019 0.000 1.092 1206 A CA -0.641 51.420 52.037 0.040 0.000 0.751 1206 A CB 0.567 19.608 19.000 0.067 0.000 1.203 1206 A HN 0.770 nan 8.150 nan 0.000 0.452 1207 L N 2.448 123.628 121.223 -0.072 0.000 2.322 1207 L HA 0.747 5.084 4.340 -0.005 0.000 0.279 1207 L C 0.570 177.425 176.870 -0.025 0.000 1.036 1207 L CA -0.359 54.374 54.840 -0.180 0.000 0.807 1207 L CB 1.683 43.387 42.059 -0.591 0.000 1.226 1207 L HN 0.933 nan 8.230 nan 0.000 0.433 1208 S N 1.660 117.421 115.700 0.101 0.000 2.752 1208 S HA 0.685 5.152 4.470 -0.005 0.000 0.284 1208 S C -1.314 173.399 174.600 0.188 0.000 1.189 1208 S CA -1.110 57.210 58.200 0.200 0.000 0.835 1208 S CB 2.621 65.881 63.200 0.100 0.000 1.192 1208 S HN 0.393 nan 8.310 nan 0.000 0.506 1209 K N 0.858 121.329 120.400 0.119 0.000 2.375 1209 K HA 0.493 4.810 4.320 -0.005 0.000 0.249 1209 K C -1.712 175.010 176.600 0.204 0.000 0.942 1209 K CA -0.533 55.821 56.287 0.112 0.000 0.806 1209 K CB 1.790 34.285 32.500 -0.009 0.000 1.227 1209 K HN 0.792 nan 8.250 nan 0.000 0.430 1210 D N 3.300 123.927 120.400 0.379 0.000 2.316 1210 D HA 0.139 4.776 4.640 -0.005 0.000 0.245 1210 D C -1.453 174.872 176.300 0.042 0.000 1.171 1210 D CA -2.015 52.035 54.000 0.084 0.000 0.856 1210 D CB 1.212 41.942 40.800 -0.116 0.000 1.090 1210 D HN 0.089 nan 8.370 nan 0.000 0.476 1211 P HA -0.056 nan 4.420 nan 0.000 0.226 1211 P C 0.503 177.795 177.300 -0.013 0.000 1.153 1211 P CA 0.509 63.618 63.100 0.015 0.000 0.777 1211 P CB 0.479 32.185 31.700 0.011 0.000 0.794 1212 N N -0.034 118.640 118.700 -0.044 0.000 2.336 1212 N HA -0.013 4.724 4.740 -0.005 0.000 0.189 1212 N C 0.311 175.766 175.510 -0.092 0.000 1.113 1212 N CA 0.378 53.394 53.050 -0.057 0.000 0.858 1212 N CB 0.188 38.642 38.487 -0.054 0.000 0.970 1212 N HN 0.243 nan 8.380 nan 0.000 0.471 1213 E N 1.060 121.166 120.200 -0.156 0.000 2.134 1213 E HA 0.178 4.525 4.350 -0.005 0.000 0.278 1213 E C 0.452 176.969 176.600 -0.139 0.000 0.959 1213 E CA -0.295 55.950 56.400 -0.259 0.000 0.783 1213 E CB 0.774 30.065 29.700 -0.682 0.000 1.095 1213 E HN -0.241 nan 8.360 nan 0.000 0.399 1214 K N 3.284 123.644 120.400 -0.066 0.000 2.352 1214 K HA 0.180 4.497 4.320 -0.005 0.000 0.194 1214 K C 0.186 176.817 176.600 0.051 0.000 1.038 1214 K CA 0.142 56.432 56.287 0.005 0.000 1.023 1214 K CB 0.241 32.741 32.500 0.000 0.000 0.840 1214 K HN 0.434 nan 8.250 nan 0.000 0.519 1215 R N 1.657 122.183 120.500 0.044 0.000 2.679 1215 R HA 0.039 4.376 4.340 -0.005 0.000 0.269 1215 R C 0.021 176.473 176.300 0.253 0.000 1.076 1215 R CA -0.376 55.791 56.100 0.112 0.000 1.160 1215 R CB 0.269 30.622 30.300 0.089 0.000 1.054 1215 R HN -0.065 nan 8.270 nan 0.000 0.507 1216 D N 2.058 122.617 120.400 0.266 0.000 2.383 1216 D HA 0.017 4.654 4.640 -0.005 0.000 0.252 1216 D C -0.514 176.105 176.300 0.532 0.000 1.166 1216 D CA 0.602 54.823 54.000 0.369 0.000 0.879 1216 D CB 0.391 41.373 40.800 0.304 0.000 1.164 1216 D HN 0.540 nan 8.370 nan 0.000 0.462 1217 H N 1.472 120.655 119.070 0.187 0.000 2.981 1217 H HA 0.484 5.038 4.556 -0.005 0.000 0.327 1217 H C -1.663 173.182 175.328 -0.805 0.000 1.342 1217 H CA -1.120 54.800 56.048 -0.213 0.000 1.123 1217 H CB 0.818 30.521 29.762 -0.098 0.000 1.851 1217 H HN 0.429 nan 8.280 nan 0.000 0.531 1218 M N 2.269 121.307 119.600 -0.938 0.000 2.324 1218 M HA 0.470 4.947 4.480 -0.005 0.000 0.288 1218 M C -2.030 174.186 176.300 -0.140 0.000 1.097 1218 M CA -0.790 54.109 55.300 -0.667 0.000 0.928 1218 M CB 2.135 34.198 32.600 -0.894 0.000 1.648 1218 M HN 0.376 nan 8.290 nan 0.000 0.460 1219 V N 5.110 125.011 119.914 -0.022 0.000 2.427 1219 V HA 0.568 4.685 4.120 -0.005 0.000 0.286 1219 V C -0.905 175.195 176.094 0.009 0.000 1.034 1219 V CA -0.707 61.599 62.300 0.010 0.000 0.893 1219 V CB 1.477 33.321 31.823 0.035 0.000 0.982 1219 V HN 0.765 nan 8.190 nan 0.000 0.452 1220 L N 6.258 127.486 121.223 0.008 0.000 2.381 1220 L HA 0.730 5.067 4.340 -0.005 0.000 0.274 1220 L C -1.097 175.744 176.870 -0.049 0.000 0.988 1220 L CA -0.411 54.436 54.840 0.012 0.000 0.824 1220 L CB 1.633 43.778 42.059 0.142 0.000 1.263 1220 L HN 0.623 nan 8.230 nan 0.000 0.410 1221 L N 4.607 125.791 121.223 -0.065 0.000 2.333 1221 L HA 0.709 5.046 4.340 -0.005 0.000 0.280 1221 L C -0.995 175.782 176.870 -0.155 0.000 1.004 1221 L CA 0.151 54.911 54.840 -0.133 0.000 0.820 1221 L CB 1.579 43.594 42.059 -0.073 0.000 1.247 1221 L HN 0.813 nan 8.230 nan 0.000 0.416 1222 E N 3.709 123.716 120.200 -0.320 0.000 2.321 1222 E HA 0.524 4.871 4.350 -0.005 0.000 0.278 1222 E C -1.955 174.361 176.600 -0.474 0.000 0.902 1222 E CA -0.551 55.716 56.400 -0.222 0.000 0.758 1222 E CB 1.417 31.078 29.700 -0.065 0.000 1.213 1222 E HN 0.497 nan 8.360 nan 0.000 0.426 1223 F N 2.396 122.339 119.950 -0.012 0.000 2.507 1223 F HA 0.544 5.068 4.527 -0.005 0.000 0.325 1223 F C -0.652 175.047 175.800 -0.168 0.000 1.116 1223 F CA -0.755 57.213 58.000 -0.054 0.000 0.930 1223 F CB 2.036 41.021 39.000 -0.025 0.000 1.146 1223 F HN 0.129 nan 8.300 nan 0.000 0.447 1224 V N 1.969 121.832 119.914 -0.085 0.000 2.623 1224 V HA 0.626 4.743 4.120 -0.005 0.000 0.304 1224 V C -0.688 175.270 176.094 -0.226 0.000 1.054 1224 V CA -0.647 61.421 62.300 -0.386 0.000 0.882 1224 V CB 1.986 33.401 31.823 -0.681 0.000 1.002 1224 V HN 0.808 nan 8.190 nan 0.000 0.424 1225 T N 3.310 117.721 114.554 -0.239 0.000 2.881 1225 T HA 0.738 5.085 4.350 -0.005 0.000 0.290 1225 T C 0.032 174.544 174.700 -0.314 0.000 1.000 1225 T CA -0.339 61.633 62.100 -0.214 0.000 0.978 1225 T CB 1.890 70.681 68.868 -0.129 0.000 0.997 1225 T HN 0.983 nan 8.240 nan 0.000 0.443 1226 A N 2.115 124.659 122.820 -0.460 0.000 2.340 1226 A HA 0.903 5.220 4.320 -0.005 0.000 0.268 1226 A C 0.270 177.572 177.584 -0.470 0.000 1.100 1226 A CA -0.258 51.431 52.037 -0.580 0.000 0.803 1226 A CB 0.146 18.430 19.000 -1.193 0.000 1.043 1226 A HN 1.281 nan 8.150 nan 0.000 0.488 1227 A N -0.162 122.314 122.820 -0.572 0.000 2.557 1227 A HA 0.798 5.115 4.320 -0.005 0.000 0.292 1227 A C 0.556 177.724 177.584 -0.693 0.000 1.139 1227 A CA -0.013 51.672 52.037 -0.587 0.000 0.665 1227 A CB 0.117 18.764 19.000 -0.589 0.000 1.285 1227 A HN 2.623 nan 8.150 nan 0.000 0.433 1228 G N -1.417 107.164 108.800 -0.365 0.000 2.179 1228 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.220 1228 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.220 1228 G C -0.140 174.780 174.900 0.033 0.000 0.990 1228 G CA 0.238 45.311 45.100 -0.045 0.000 0.646 1228 G HN 1.098 nan 8.290 nan 0.000 0.517 1229 I N 2.188 122.756 120.570 -0.003 0.000 2.466 1229 I HA 0.478 4.645 4.170 -0.005 0.000 0.289 1229 I C 0.575 176.796 176.117 0.172 0.000 1.026 1229 I CA -0.530 60.796 61.300 0.043 0.000 1.078 1229 I CB 2.168 40.126 38.000 -0.069 0.000 1.249 1229 I HN 0.211 nan 8.210 nan 0.000 0.429 1230 T N 3.526 118.144 114.554 0.107 0.000 2.944 1230 T HA 0.662 5.009 4.350 -0.005 0.000 0.284 1230 T C -0.321 174.360 174.700 -0.033 0.000 1.010 1230 T CA -0.889 61.232 62.100 0.035 0.000 1.025 1230 T CB 1.512 70.395 68.868 0.024 0.000 1.079 1230 T HN 0.384 nan 8.240 nan 0.000 0.516 1231 L N 0.018 121.130 121.223 -0.186 0.000 2.288 1231 L HA 0.819 5.156 4.340 -0.005 0.000 0.283 1231 L C 0.413 177.240 176.870 -0.071 0.000 1.072 1231 L CA -0.276 54.461 54.840 -0.172 0.000 0.862 1231 L CB 0.241 42.110 42.059 -0.316 0.000 1.245 1231 L HN 0.877 nan 8.230 nan 0.000 0.432 1232 G N 1.638 110.419 108.800 -0.031 0.000 3.306 1232 G HA2 0.504 4.462 3.960 -0.005 0.000 0.202 1232 G HA3 0.504 4.462 3.960 -0.005 0.000 0.202 1232 G C 0.506 175.392 174.900 -0.022 0.000 1.673 1232 G CA 0.068 45.154 45.100 -0.022 0.000 0.776 1232 G HN 0.417 nan 8.290 nan 0.000 0.740 1233 M N -0.629 118.967 119.600 -0.007 0.000 3.432 1233 M HA -0.167 4.310 4.480 -0.005 0.000 0.139 1233 M C -0.648 175.642 176.300 -0.016 0.000 0.691 1233 M CA 2.061 57.356 55.300 -0.007 0.000 0.639 1233 M CB -2.120 30.475 32.600 -0.007 0.000 1.882 1233 M HN 0.474 nan 8.290 nan 0.000 0.254 1234 D N 0.609 120.990 120.400 -0.032 0.000 2.350 1234 D HA 0.447 5.084 4.640 -0.005 0.000 0.238 1234 D C -0.362 175.904 176.300 -0.056 0.000 0.989 1234 D CA -0.491 53.486 54.000 -0.039 0.000 0.921 1234 D CB 0.933 41.705 40.800 -0.047 0.000 1.297 1234 D HN 0.162 nan 8.370 nan 0.000 0.490 1235 E N 1.196 121.366 120.200 -0.050 0.000 2.104 1235 E HA 0.073 4.421 4.350 -0.005 0.000 0.278 1235 E C 0.798 177.322 176.600 -0.126 0.000 1.127 1235 E CA -0.074 56.292 56.400 -0.056 0.000 0.897 1235 E CB 0.631 30.321 29.700 -0.016 0.000 1.043 1235 E HN 0.386 nan 8.360 nan 0.000 0.410 1236 L N 3.401 124.481 121.223 -0.239 0.000 2.079 1236 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 1236 L C 0.379 176.855 176.870 -0.657 0.000 1.081 1236 L CA 1.508 56.026 54.840 -0.537 0.000 0.752 1236 L CB -0.141 41.404 42.059 -0.856 0.000 0.896 1236 L HN 0.527 nan 8.230 nan 0.000 0.433 1237 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 1237 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 1237 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 1237 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 1237 Y HN 0.000 nan 8.280 nan 0.000 0.758