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 2c0g_1_B DATA FIRST_RESID 1024 DATA SEQUENCE CTGCVDLDEL SFEKTVERFP YSVVKFDIAS PYGEKHEAFT AFSKSAHKAT DATA SEQUENCE KDLLIATVGV KDYGELENKA LGDRYKVDDK NFPSIFLFKG NADEYVQLPS DATA SEQUENCE HVDVTLDNLK AFVSANTPLY IGRDGCIKEF NEVLKNYANI PDAEQLKLIE DATA SEQUENCE KLQAKQEQLT DPEQQQNARA YLIYMRKIHE VGYDFLEEET KRLLRLKAGK DATA SEQUENCE VTEAKKEELL RKLNILEVFR V 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 1024 C HA 0.000 nan 4.460 nan 0.000 0.325 1024 C C 0.000 175.036 174.990 0.077 0.000 1.270 1024 C CA 0.000 59.096 59.018 0.131 0.000 1.963 1024 C CB 0.000 27.764 27.740 0.040 0.000 2.134 1025 T N 1.562 116.142 114.554 0.044 0.000 2.853 1025 T HA 0.468 4.818 4.350 0.000 0.000 0.298 1025 T C 1.427 176.139 174.700 0.020 0.000 0.978 1025 T CA 1.605 63.716 62.100 0.019 0.000 1.152 1025 T CB 0.381 69.251 68.868 0.004 0.000 0.914 1025 T HN 2.583 nan 8.240 nan 0.000 0.539 1026 G N 1.996 110.795 108.800 -0.002 0.000 2.205 1026 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 1026 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 1026 G C 0.460 175.439 174.900 0.132 0.000 0.980 1026 G CA -0.048 45.060 45.100 0.013 0.000 0.632 1026 G HN 0.825 nan 8.290 nan 0.000 0.533 1027 C N 1.482 120.839 119.300 0.095 0.000 2.415 1027 C HA 0.592 5.053 4.460 0.000 0.000 0.369 1027 C C 1.040 176.083 174.990 0.089 0.000 1.279 1027 C CA -0.723 58.372 59.018 0.127 0.000 1.886 1027 C CB 0.658 28.514 27.740 0.194 0.000 2.468 1027 C HN 0.372 nan 8.230 nan 0.000 0.553 1028 V N 3.881 123.832 119.914 0.061 0.000 2.406 1028 V HA 0.167 4.287 4.120 0.000 0.000 0.272 1028 V C 0.081 176.187 176.094 0.019 0.000 1.043 1028 V CA 0.095 62.409 62.300 0.023 0.000 0.915 1028 V CB 1.342 33.152 31.823 -0.022 0.000 0.988 1028 V HN 0.829 nan 8.190 nan 0.000 0.466 1029 D N 4.577 124.987 120.400 0.016 0.000 2.280 1029 D HA 0.519 5.159 4.640 0.000 0.000 0.243 1029 D C -0.537 175.757 176.300 -0.009 0.000 1.129 1029 D CA -0.050 53.948 54.000 -0.003 0.000 0.848 1029 D CB 0.801 41.601 40.800 -0.001 0.000 1.107 1029 D HN 0.388 nan 8.370 nan 0.000 0.471 1030 L N 2.943 124.156 121.223 -0.017 0.000 2.322 1030 L HA 0.564 4.905 4.340 0.000 0.000 0.269 1030 L C -0.094 176.786 176.870 0.017 0.000 1.012 1030 L CA -0.942 53.915 54.840 0.028 0.000 0.815 1030 L CB 1.684 43.812 42.059 0.116 0.000 1.295 1030 L HN 0.512 nan 8.230 nan 0.000 0.438 1031 D N -1.530 118.898 120.400 0.048 0.000 2.758 1031 D HA 0.182 4.822 4.640 0.000 0.000 0.279 1031 D C 0.359 176.695 176.300 0.059 0.000 1.111 1031 D CA -0.668 53.344 54.000 0.020 0.000 1.109 1031 D CB 0.619 41.422 40.800 0.006 0.000 1.428 1031 D HN 0.442 nan 8.370 nan 0.000 0.586 1032 E N -0.781 119.437 120.200 0.030 0.000 2.171 1032 E HA -0.110 4.241 4.350 0.000 0.000 0.197 1032 E C 1.825 178.467 176.600 0.069 0.000 0.997 1032 E CA 1.027 57.454 56.400 0.044 0.000 0.810 1032 E CB -0.102 29.612 29.700 0.023 0.000 0.738 1032 E HN 0.375 nan 8.360 nan 0.000 0.467 1033 L N 0.211 121.467 121.223 0.055 0.000 2.162 1033 L HA -0.061 4.279 4.340 0.000 0.000 0.205 1033 L C 2.546 179.452 176.870 0.061 0.000 1.086 1033 L CA 1.093 55.963 54.840 0.051 0.000 0.778 1033 L CB -0.197 41.881 42.059 0.032 0.000 0.928 1033 L HN 0.153 nan 8.230 nan 0.000 0.446 1034 S N -1.130 114.610 115.700 0.067 0.000 2.503 1034 S HA -0.058 4.412 4.470 0.000 0.000 0.217 1034 S C 1.776 176.408 174.600 0.052 0.000 0.999 1034 S CA -0.206 58.024 58.200 0.051 0.000 0.914 1034 S CB -0.424 62.796 63.200 0.033 0.000 0.782 1034 S HN 0.292 nan 8.310 nan 0.000 0.520 1035 F N 3.075 122.998 119.950 -0.045 0.000 2.026 1035 F HA -0.071 4.456 4.527 0.000 0.000 0.296 1035 F C 2.550 178.297 175.800 -0.088 0.000 1.133 1035 F CA 2.243 60.193 58.000 -0.084 0.000 1.188 1035 F CB -0.573 38.380 39.000 -0.078 0.000 0.968 1035 F HN 0.327 nan 8.300 nan 0.000 0.476 1036 E N 0.232 120.457 120.200 0.040 0.000 2.077 1036 E HA -0.238 4.112 4.350 0.000 0.000 0.193 1036 E C 2.176 178.694 176.600 -0.137 0.000 0.989 1036 E CA 1.383 57.735 56.400 -0.080 0.000 0.800 1036 E CB -0.193 29.583 29.700 0.126 0.000 0.746 1036 E HN 0.443 nan 8.360 nan 0.000 0.452 1037 K N -0.364 120.004 120.400 -0.054 0.000 2.152 1037 K HA -0.111 4.209 4.320 0.000 0.000 0.206 1037 K C 2.086 178.657 176.600 -0.049 0.000 1.048 1037 K CA 1.736 58.001 56.287 -0.037 0.000 0.933 1037 K CB -0.014 32.482 32.500 -0.007 0.000 0.721 1037 K HN 0.169 nan 8.250 nan 0.000 0.447 1038 T N 0.377 114.875 114.554 -0.093 0.000 2.901 1038 T HA -0.031 4.319 4.350 0.000 0.000 0.252 1038 T C 1.991 176.683 174.700 -0.014 0.000 1.035 1038 T CA 0.568 62.657 62.100 -0.018 0.000 1.142 1038 T CB -0.030 68.814 68.868 -0.040 0.000 0.869 1038 T HN -0.093 nan 8.240 nan 0.000 0.442 1039 V N 2.054 121.790 119.914 -0.296 0.000 2.392 1039 V HA -0.190 3.930 4.120 0.000 0.000 0.249 1039 V C 2.370 178.412 176.094 -0.086 0.000 1.059 1039 V CA 1.711 63.816 62.300 -0.325 0.000 1.051 1039 V CB -0.610 30.715 31.823 -0.830 0.000 0.658 1039 V HN 0.567 nan 8.190 nan 0.000 0.455 1040 E N -0.522 119.625 120.200 -0.088 0.000 2.409 1040 E HA -0.124 4.226 4.350 0.000 0.000 0.198 1040 E C 2.089 178.685 176.600 -0.008 0.000 1.024 1040 E CA 0.291 56.675 56.400 -0.027 0.000 0.861 1040 E CB -0.008 29.673 29.700 -0.031 0.000 0.788 1040 E HN 0.417 nan 8.360 nan 0.000 0.521 1041 R N -0.284 120.230 120.500 0.023 0.000 2.310 1041 R HA 0.140 4.481 4.340 0.000 0.000 0.202 1041 R C -0.126 176.018 176.300 -0.260 0.000 0.933 1041 R CA 0.274 56.308 56.100 -0.111 0.000 1.054 1041 R CB 0.160 30.358 30.300 -0.171 0.000 0.985 1041 R HN 0.051 nan 8.270 nan 0.000 0.489 1042 F N -0.193 119.712 119.950 -0.075 0.000 2.508 1042 F HA 0.323 4.851 4.527 0.000 0.000 0.325 1042 F C -1.300 174.424 175.800 -0.126 0.000 1.090 1042 F CA -2.569 55.391 58.000 -0.067 0.000 0.945 1042 F CB 1.850 40.832 39.000 -0.029 0.000 1.156 1042 F HN -0.246 nan 8.300 nan 0.000 0.463 1043 P HA -0.145 nan 4.420 nan 0.000 0.215 1043 P C -1.082 175.784 177.300 -0.724 0.000 1.153 1043 P CA 1.734 64.584 63.100 -0.417 0.000 0.853 1043 P CB 0.095 31.534 31.700 -0.435 0.000 0.788 1044 Y N -2.602 117.803 120.300 0.175 0.000 2.524 1044 Y HA 0.554 5.104 4.550 0.000 0.000 0.347 1044 Y C -0.063 175.918 175.900 0.135 0.000 1.005 1044 Y CA -0.869 57.317 58.100 0.144 0.000 1.025 1044 Y CB 1.727 40.242 38.460 0.092 0.000 1.275 1044 Y HN -0.404 nan 8.280 nan 0.000 0.460 1045 S N 1.381 117.268 115.700 0.311 0.000 2.571 1045 S HA 0.661 5.131 4.470 0.000 0.000 0.284 1045 S C -1.339 173.471 174.600 0.351 0.000 1.128 1045 S CA -0.778 57.551 58.200 0.215 0.000 0.970 1045 S CB 1.784 65.065 63.200 0.135 0.000 1.039 1045 S HN 0.333 nan 8.310 nan 0.000 0.485 1046 V N 3.308 123.415 119.914 0.323 0.000 2.417 1046 V HA 0.599 4.719 4.120 0.000 0.000 0.291 1046 V C -0.632 175.788 176.094 0.543 0.000 1.024 1046 V CA -0.545 62.041 62.300 0.477 0.000 0.861 1046 V CB 1.686 33.840 31.823 0.552 0.000 0.985 1046 V HN 0.711 nan 8.190 nan 0.000 0.436 1047 V N 4.747 125.007 119.914 0.577 0.000 2.531 1047 V HA 0.450 4.570 4.120 0.000 0.000 0.301 1047 V C -0.167 176.111 176.094 0.307 0.000 1.034 1047 V CA -1.005 61.562 62.300 0.445 0.000 0.865 1047 V CB 1.842 33.977 31.823 0.520 0.000 0.995 1047 V HN 0.842 nan 8.190 nan 0.000 0.424 1048 K N 4.544 124.864 120.400 -0.133 0.000 2.264 1048 K HA 0.505 4.825 4.320 0.000 0.000 0.277 1048 K C -1.121 175.350 176.600 -0.216 0.000 1.067 1048 K CA -0.373 55.701 56.287 -0.355 0.000 0.900 1048 K CB 0.433 32.218 32.500 -1.193 0.000 1.124 1048 K HN 0.503 nan 8.250 nan 0.000 0.469 1049 F N 3.233 123.119 119.950 -0.105 0.000 2.410 1049 F HA 0.232 4.759 4.527 0.000 0.000 0.348 1049 F C 0.768 176.235 175.800 -0.554 0.000 1.106 1049 F CA 0.236 58.097 58.000 -0.232 0.000 1.163 1049 F CB 0.982 39.975 39.000 -0.010 0.000 1.129 1049 F HN 0.603 nan 8.300 nan 0.000 0.516 1050 D N 1.026 120.979 120.400 -0.746 0.000 2.768 1050 D HA 0.306 4.946 4.640 0.000 0.000 0.327 1050 D C -0.721 175.058 176.300 -0.869 0.000 1.302 1050 D CA -0.324 53.112 54.000 -0.940 0.000 0.897 1050 D CB 1.896 42.463 40.800 -0.388 0.000 1.420 1050 D HN 0.215 nan 8.370 nan 0.000 0.494 1051 I N -0.885 119.415 120.570 -0.450 0.000 3.246 1051 I HA 0.519 4.690 4.170 0.000 0.000 0.280 1051 I C 1.515 177.527 176.117 -0.176 0.000 1.239 1051 I CA 0.328 61.518 61.300 -0.183 0.000 1.336 1051 I CB -0.571 37.404 38.000 -0.041 0.000 1.383 1051 I HN 0.579 nan 8.210 nan 0.000 0.617 1052 A N 0.996 123.758 122.820 -0.096 0.000 2.168 1052 A HA 0.170 4.490 4.320 0.000 0.000 0.215 1052 A C 1.575 179.118 177.584 -0.069 0.000 1.152 1052 A CA 1.139 53.127 52.037 -0.083 0.000 0.716 1052 A CB -0.562 18.412 19.000 -0.044 0.000 0.794 1052 A HN 1.003 nan 8.150 nan 0.000 0.465 1053 S N 1.225 116.891 115.700 -0.057 0.000 2.128 1053 S HA 0.358 4.828 4.470 0.000 0.000 0.157 1053 S C -2.801 171.782 174.600 -0.029 0.000 1.650 1053 S CA -1.048 57.135 58.200 -0.028 0.000 1.269 1053 S CB 0.933 64.149 63.200 0.027 0.000 1.227 1053 S HN 0.365 nan 8.310 nan 0.000 0.405 1054 P HA 0.476 nan 4.420 nan 0.000 0.274 1054 P C -0.911 176.207 177.300 -0.302 0.000 1.237 1054 P CA -0.227 62.676 63.100 -0.329 0.000 0.793 1054 P CB 0.470 31.884 31.700 -0.476 0.000 0.977 1055 Y N -2.755 117.390 120.300 -0.258 0.000 2.779 1055 Y HA 0.631 5.181 4.550 0.000 0.000 0.340 1055 Y C -0.241 175.679 175.900 0.034 0.000 1.252 1055 Y CA -0.597 57.449 58.100 -0.090 0.000 1.072 1055 Y CB 0.409 38.840 38.460 -0.048 0.000 1.343 1055 Y HN 0.939 nan 8.280 nan 0.000 0.450 1056 G N 0.613 109.598 108.800 0.309 0.000 2.525 1056 G HA2 -0.108 3.852 3.960 0.000 0.000 0.685 1056 G HA3 -0.108 3.852 3.960 0.000 0.000 0.685 1056 G C -0.064 174.927 174.900 0.152 0.000 1.290 1056 G CA -0.145 45.061 45.100 0.177 0.000 0.915 1056 G HN 0.912 nan 8.290 nan 0.000 0.548 1057 E N 0.208 120.469 120.200 0.101 0.000 2.085 1057 E HA -0.163 4.187 4.350 0.000 0.000 0.194 1057 E C 2.410 179.063 176.600 0.089 0.000 0.994 1057 E CA 1.597 58.050 56.400 0.087 0.000 0.801 1057 E CB -0.073 29.662 29.700 0.057 0.000 0.743 1057 E HN 0.569 nan 8.360 nan 0.000 0.453 1058 K N 0.051 120.497 120.400 0.078 0.000 2.057 1058 K HA -0.195 4.125 4.320 0.000 0.000 0.207 1058 K C 2.212 178.895 176.600 0.139 0.000 1.049 1058 K CA 1.476 57.811 56.287 0.080 0.000 0.931 1058 K CB -0.284 32.243 32.500 0.044 0.000 0.714 1058 K HN 0.162 nan 8.250 nan 0.000 0.440 1059 H N 1.266 120.376 119.070 0.066 0.000 2.387 1059 H HA -0.095 4.461 4.556 0.000 0.000 0.299 1059 H C 1.959 177.392 175.328 0.174 0.000 1.090 1059 H CA 1.817 57.931 56.048 0.109 0.000 1.332 1059 H CB 0.162 29.967 29.762 0.071 0.000 1.386 1059 H HN 0.037 nan 8.280 nan 0.000 0.516 1060 E N -0.359 119.913 120.200 0.120 0.000 2.106 1060 E HA -0.091 4.259 4.350 0.000 0.000 0.192 1060 E C 2.512 179.142 176.600 0.050 0.000 0.984 1060 E CA 0.688 57.128 56.400 0.066 0.000 0.806 1060 E CB -0.755 29.005 29.700 0.100 0.000 0.750 1060 E HN 0.719 nan 8.360 nan 0.000 0.458 1061 A N 0.107 122.974 122.820 0.078 0.000 1.883 1061 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1061 A C 2.022 179.676 177.584 0.116 0.000 1.186 1061 A CA 1.788 53.872 52.037 0.079 0.000 0.624 1061 A CB -0.797 18.244 19.000 0.069 0.000 0.822 1061 A HN 0.470 nan 8.150 nan 0.000 0.444 1062 F N 1.210 121.153 119.950 -0.011 0.000 2.171 1062 F HA -0.133 4.394 4.527 0.000 0.000 0.300 1062 F C 2.565 178.390 175.800 0.042 0.000 1.090 1062 F CA 2.125 60.153 58.000 0.047 0.000 1.293 1062 F CB -0.562 38.431 39.000 -0.011 0.000 1.013 1062 F HN 0.217 nan 8.300 nan 0.000 0.486 1063 T N 0.295 114.844 114.554 -0.009 0.000 2.665 1063 T HA -0.253 4.097 4.350 0.000 0.000 0.268 1063 T C 2.190 176.851 174.700 -0.065 0.000 1.035 1063 T CA 1.618 63.675 62.100 -0.072 0.000 1.151 1063 T CB -0.829 67.993 68.868 -0.077 0.000 0.862 1063 T HN 0.360 nan 8.240 nan 0.000 0.438 1064 A N 0.929 123.737 122.820 -0.021 0.000 1.898 1064 A HA 0.010 4.331 4.320 0.000 0.000 0.216 1064 A C 2.021 179.591 177.584 -0.023 0.000 1.181 1064 A CA 1.326 53.358 52.037 -0.009 0.000 0.620 1064 A CB -0.916 18.097 19.000 0.021 0.000 0.819 1064 A HN 0.501 nan 8.150 nan 0.000 0.442 1065 F N 0.984 120.814 119.950 -0.201 0.000 2.134 1065 F HA -0.129 4.398 4.527 0.000 0.000 0.299 1065 F C 2.563 178.173 175.800 -0.318 0.000 1.097 1065 F CA 1.646 59.485 58.000 -0.267 0.000 1.264 1065 F CB -0.617 38.173 39.000 -0.350 0.000 1.001 1065 F HN 0.220 nan 8.300 nan 0.000 0.479 1066 S N 0.043 115.417 115.700 -0.543 0.000 2.359 1066 S HA -0.222 4.248 4.470 0.000 0.000 0.224 1066 S C 2.117 176.524 174.600 -0.322 0.000 1.035 1066 S CA 1.749 59.611 58.200 -0.563 0.000 1.018 1066 S CB -0.323 62.710 63.200 -0.279 0.000 0.876 1066 S HN 0.522 nan 8.310 nan 0.000 0.448 1067 K N 0.533 120.833 120.400 -0.167 0.000 2.025 1067 K HA 0.019 4.340 4.320 0.000 0.000 0.207 1067 K C 2.530 179.068 176.600 -0.103 0.000 1.049 1067 K CA 1.541 57.789 56.287 -0.066 0.000 0.933 1067 K CB -0.346 32.128 32.500 -0.043 0.000 0.714 1067 K HN 0.239 nan 8.250 nan 0.000 0.438 1068 S N 0.909 116.512 115.700 -0.161 0.000 2.356 1068 S HA -0.157 4.314 4.470 0.000 0.000 0.223 1068 S C 2.149 176.616 174.600 -0.221 0.000 1.032 1068 S CA 1.305 59.416 58.200 -0.147 0.000 1.005 1068 S CB -0.262 62.872 63.200 -0.110 0.000 0.867 1068 S HN 0.441 nan 8.310 nan 0.000 0.449 1069 A N 1.539 124.093 122.820 -0.443 0.000 1.902 1069 A HA -0.171 4.149 4.320 0.000 0.000 0.217 1069 A C 1.888 179.256 177.584 -0.360 0.000 1.181 1069 A CA 1.434 53.157 52.037 -0.524 0.000 0.623 1069 A CB -0.879 17.524 19.000 -0.994 0.000 0.818 1069 A HN 0.513 nan 8.150 nan 0.000 0.443 1070 H N -0.082 118.844 119.070 -0.241 0.000 2.387 1070 H HA -0.044 4.512 4.556 0.000 0.000 0.299 1070 H C 1.923 177.198 175.328 -0.089 0.000 1.090 1070 H CA 1.650 57.613 56.048 -0.142 0.000 1.332 1070 H CB -0.096 29.590 29.762 -0.127 0.000 1.386 1070 H HN 0.528 nan 8.280 nan 0.000 0.516 1071 K N 0.064 120.477 120.400 0.022 0.000 2.147 1071 K HA -0.022 4.298 4.320 0.000 0.000 0.205 1071 K C 2.122 178.721 176.600 -0.002 0.000 1.049 1071 K CA 0.952 57.244 56.287 0.008 0.000 0.936 1071 K CB 0.181 32.678 32.500 -0.006 0.000 0.722 1071 K HN 0.154 nan 8.250 nan 0.000 0.446 1072 A N 0.205 123.002 122.820 -0.038 0.000 2.095 1072 A HA 0.030 4.351 4.320 0.000 0.000 0.212 1072 A C 1.047 178.623 177.584 -0.013 0.000 1.162 1072 A CA 0.612 52.629 52.037 -0.033 0.000 0.753 1072 A CB 0.460 19.408 19.000 -0.085 0.000 0.840 1072 A HN 0.184 nan 8.150 nan 0.000 0.468 1073 T N -1.689 112.854 114.554 -0.018 0.000 2.896 1073 T HA 0.458 4.808 4.350 0.000 0.000 0.297 1073 T C 0.086 174.817 174.700 0.052 0.000 1.108 1073 T CA -0.577 61.529 62.100 0.010 0.000 1.004 1073 T CB 1.432 70.286 68.868 -0.023 0.000 1.159 1073 T HN 0.170 nan 8.240 nan 0.000 0.499 1074 K N 0.931 121.378 120.400 0.079 0.000 2.354 1074 K HA 0.208 4.528 4.320 0.000 0.000 0.194 1074 K C -0.103 176.584 176.600 0.145 0.000 1.038 1074 K CA 0.098 56.444 56.287 0.099 0.000 1.052 1074 K CB 0.536 33.080 32.500 0.073 0.000 0.861 1074 K HN 0.404 nan 8.250 nan 0.000 0.535 1075 D N 0.599 121.107 120.400 0.179 0.000 2.563 1075 D HA 0.086 4.726 4.640 0.000 0.000 0.237 1075 D C -0.948 175.565 176.300 0.355 0.000 1.282 1075 D CA -0.044 54.108 54.000 0.253 0.000 0.816 1075 D CB 0.747 41.710 40.800 0.272 0.000 1.066 1075 D HN -0.024 nan 8.370 nan 0.000 0.501 1076 L N 1.659 123.035 121.223 0.255 0.000 2.372 1076 L HA 0.395 4.735 4.340 0.000 0.000 0.274 1076 L C -1.249 175.573 176.870 -0.080 0.000 0.988 1076 L CA -0.999 53.924 54.840 0.138 0.000 0.833 1076 L CB 1.619 43.688 42.059 0.017 0.000 1.236 1076 L HN -0.195 nan 8.230 nan 0.000 0.410 1077 L N 6.127 127.180 121.223 -0.283 0.000 2.360 1077 L HA 0.512 4.853 4.340 0.000 0.000 0.276 1077 L C -0.878 175.822 176.870 -0.283 0.000 1.121 1077 L CA 0.495 54.945 54.840 -0.650 0.000 0.845 1077 L CB 0.584 41.921 42.059 -1.205 0.000 1.143 1077 L HN 0.572 nan 8.230 nan 0.000 0.452 1078 I N 5.998 126.418 120.570 -0.250 0.000 2.355 1078 I HA 0.713 4.884 4.170 0.000 0.000 0.288 1078 I C 0.052 176.207 176.117 0.063 0.000 0.999 1078 I CA 0.136 61.378 61.300 -0.096 0.000 1.163 1078 I CB 1.287 39.083 38.000 -0.340 0.000 1.316 1078 I HN 0.782 nan 8.210 nan 0.000 0.454 1079 A N 3.866 126.819 122.820 0.220 0.000 2.527 1079 A HA 0.974 5.294 4.320 0.000 0.000 0.293 1079 A C -0.444 177.232 177.584 0.154 0.000 1.117 1079 A CA -0.541 51.576 52.037 0.133 0.000 0.723 1079 A CB 1.672 20.668 19.000 -0.006 0.000 1.313 1079 A HN 0.595 nan 8.150 nan 0.000 0.411 1080 T N -1.848 112.719 114.554 0.021 0.000 2.900 1080 T HA 0.710 5.060 4.350 0.000 0.000 0.295 1080 T C -1.087 173.477 174.700 -0.226 0.000 1.044 1080 T CA -0.662 61.369 62.100 -0.116 0.000 0.995 1080 T CB 1.364 70.210 68.868 -0.037 0.000 1.072 1080 T HN 0.952 nan 8.240 nan 0.000 0.473 1081 V N 1.535 121.188 119.914 -0.435 0.000 2.525 1081 V HA 0.763 4.883 4.120 0.000 0.000 0.299 1081 V C 0.510 176.366 176.094 -0.397 0.000 1.034 1081 V CA -0.747 61.257 62.300 -0.493 0.000 0.863 1081 V CB 1.866 33.103 31.823 -0.976 0.000 0.999 1081 V HN 1.286 nan 8.190 nan 0.000 0.423 1082 G N 3.600 112.249 108.800 -0.253 0.000 2.415 1082 G HA2 0.575 4.535 3.960 0.000 0.000 0.317 1082 G HA3 0.575 4.535 3.960 0.000 0.000 0.317 1082 G C -0.816 173.995 174.900 -0.148 0.000 1.152 1082 G CA -0.359 44.612 45.100 -0.215 0.000 0.956 1082 G HN 0.533 nan 8.290 nan 0.000 0.458 1083 V N 1.615 121.441 119.914 -0.148 0.000 2.394 1083 V HA 0.756 4.876 4.120 0.000 0.000 0.282 1083 V C 0.458 176.581 176.094 0.048 0.000 1.031 1083 V CA -0.738 61.562 62.300 0.000 0.000 0.881 1083 V CB 0.909 32.829 31.823 0.161 0.000 0.982 1083 V HN 0.921 nan 8.190 nan 0.000 0.451 1084 K N 0.762 121.190 120.400 0.047 0.000 2.450 1084 K HA 0.639 4.960 4.320 0.000 0.000 0.257 1084 K C 0.057 176.693 176.600 0.059 0.000 0.953 1084 K CA 0.006 56.325 56.287 0.052 0.000 0.844 1084 K CB 1.063 33.578 32.500 0.024 0.000 1.103 1084 K HN 0.928 nan 8.250 nan 0.000 0.429 1085 D N -0.417 120.025 120.400 0.070 0.000 2.462 1085 D HA 0.458 5.099 4.640 0.000 0.000 0.221 1085 D C 0.239 176.561 176.300 0.035 0.000 1.173 1085 D CA 0.616 54.648 54.000 0.054 0.000 0.831 1085 D CB -0.481 nan 40.800 nan 0.000 1.001 1085 D HN 1.069 nan 8.370 nan 0.000 0.499 1086 Y N -1.670 118.649 120.300 0.033 0.000 2.524 1086 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 1086 Y C 1.555 177.466 175.900 0.019 0.000 1.012 1086 Y CA -1.164 56.950 58.100 0.023 0.000 1.068 1086 Y CB 1.161 39.635 38.460 0.024 0.000 1.249 1086 Y HN 0.994 nan 8.280 nan 0.000 0.468 1087 G N -0.150 108.659 108.800 0.015 0.000 2.611 1087 G HA2 0.181 4.142 3.960 0.000 0.000 0.301 1087 G HA3 0.181 4.142 3.960 0.000 0.000 0.301 1087 G C 0.360 175.267 174.900 0.012 0.000 1.233 1087 G CA 0.971 46.079 45.100 0.012 0.000 0.993 1087 G HN 2.456 nan 8.290 nan 0.000 0.553 1088 E N 0.587 120.793 120.200 0.011 0.000 2.104 1088 E HA 0.548 4.898 4.350 0.000 0.000 0.278 1088 E C 0.915 177.522 176.600 0.012 0.000 1.127 1088 E CA 0.380 56.786 56.400 0.010 0.000 0.897 1088 E CB -0.250 nan 29.700 nan 0.000 1.043 1088 E HN 0.924 nan 8.360 nan 0.000 0.410 1089 L N 0.749 121.980 121.223 0.013 0.000 2.482 1089 L HA 0.574 4.914 4.340 0.000 0.000 0.273 1089 L C 0.962 177.840 176.870 0.014 0.000 1.228 1089 L CA 0.199 55.049 54.840 0.017 0.000 0.827 1089 L CB 0.540 42.610 42.059 0.018 0.000 1.099 1089 L HN 0.714 nan 8.230 nan 0.000 0.494 1090 E N 1.220 121.430 120.200 0.016 0.000 2.260 1090 E HA 0.336 4.686 4.350 0.000 0.000 0.266 1090 E C -0.086 176.520 176.600 0.009 0.000 0.887 1090 E CA -0.756 55.648 56.400 0.007 0.000 0.777 1090 E CB 1.123 30.821 29.700 -0.002 0.000 1.205 1090 E HN 0.692 nan 8.360 nan 0.000 0.414 1091 N N 0.583 119.286 118.700 0.005 0.000 2.741 1091 N HA -0.197 4.543 4.740 0.000 0.000 0.251 1091 N C 1.051 176.582 175.510 0.034 0.000 1.112 1091 N CA 1.266 54.318 53.050 0.003 0.000 0.750 1091 N CB -0.765 37.705 38.487 -0.028 0.000 1.119 1091 N HN 0.653 nan 8.380 nan 0.000 0.561 1092 K N 0.980 121.401 120.400 0.036 0.000 2.097 1092 K HA 0.122 4.442 4.320 0.000 0.000 0.206 1092 K C 1.883 178.503 176.600 0.033 0.000 1.049 1092 K CA 1.823 58.139 56.287 0.047 0.000 0.933 1092 K CB -0.502 32.019 32.500 0.034 0.000 0.717 1092 K HN 0.347 nan 8.250 nan 0.000 0.442 1093 A N 0.529 123.358 122.820 0.015 0.000 1.902 1093 A HA -0.079 4.241 4.320 0.000 0.000 0.217 1093 A C 2.211 179.785 177.584 -0.017 0.000 1.181 1093 A CA 1.476 53.510 52.037 -0.005 0.000 0.623 1093 A CB -0.620 18.375 19.000 -0.007 0.000 0.818 1093 A HN 0.312 nan 8.150 nan 0.000 0.443 1094 L N -0.726 120.499 121.223 0.004 0.000 2.046 1094 L HA -0.132 4.208 4.340 0.000 0.000 0.208 1094 L C 2.857 179.808 176.870 0.134 0.000 1.077 1094 L CA 1.113 55.976 54.840 0.039 0.000 0.747 1094 L CB -0.872 41.179 42.059 -0.014 0.000 0.896 1094 L HN 0.496 nan 8.230 nan 0.000 0.432 1095 G N -0.366 108.530 108.800 0.159 0.000 2.440 1095 G HA2 -0.275 3.686 3.960 0.000 0.000 0.218 1095 G HA3 -0.275 3.686 3.960 0.000 0.000 0.218 1095 G C 1.144 176.064 174.900 0.033 0.000 1.154 1095 G CA 0.969 46.167 45.100 0.164 0.000 0.767 1095 G HN 0.296 nan 8.290 nan 0.000 0.552 1096 D N 0.106 120.506 120.400 0.000 0.000 2.117 1096 D HA -0.067 4.573 4.640 0.000 0.000 0.198 1096 D C 2.530 178.763 176.300 -0.111 0.000 0.982 1096 D CA 0.808 54.783 54.000 -0.041 0.000 0.828 1096 D CB -0.181 40.598 40.800 -0.034 0.000 0.967 1096 D HN 0.175 nan 8.370 nan 0.000 0.464 1097 R N -0.119 120.265 120.500 -0.193 0.000 2.081 1097 R HA -0.125 4.216 4.340 0.000 0.000 0.235 1097 R C 1.386 177.317 176.300 -0.615 0.000 1.131 1097 R CA 1.314 57.162 56.100 -0.420 0.000 0.960 1097 R CB -0.655 29.285 30.300 -0.600 0.000 0.856 1097 R HN 0.253 nan 8.270 nan 0.000 0.436 1098 Y N 0.534 120.680 120.300 -0.256 0.000 2.468 1098 Y HA 0.306 4.856 4.550 0.000 0.000 0.268 1098 Y C -0.106 175.714 175.900 -0.133 0.000 1.177 1098 Y CA -0.144 57.733 58.100 -0.370 0.000 1.265 1098 Y CB 0.169 37.963 38.460 -1.111 0.000 1.103 1098 Y HN -0.028 nan 8.280 nan 0.000 0.522 1099 K N 0.094 120.483 120.400 -0.018 0.000 3.150 1099 K HA -0.125 4.195 4.320 0.000 0.000 0.267 1099 K C -1.012 175.601 176.600 0.022 0.000 1.028 1099 K CA 0.611 56.906 56.287 0.014 0.000 0.753 1099 K CB -2.146 30.382 32.500 0.047 0.000 1.288 1099 K HN 0.153 nan 8.250 nan 0.000 0.473 1100 V N -1.329 118.591 119.914 0.009 0.000 2.638 1100 V HA 0.785 4.905 4.120 0.000 0.000 0.306 1100 V C -0.175 175.833 176.094 -0.143 0.000 1.052 1100 V CA -0.801 61.495 62.300 -0.008 0.000 0.885 1100 V CB 2.221 34.149 31.823 0.176 0.000 0.999 1100 V HN 0.333 nan 8.190 nan 0.000 0.424 1101 D N 1.925 122.004 120.400 -0.535 0.000 2.867 1101 D HA 0.489 5.129 4.640 0.000 0.000 0.308 1101 D C 0.995 176.490 176.300 -1.341 0.000 1.202 1101 D CA 0.292 53.839 54.000 -0.754 0.000 1.035 1101 D CB 0.412 41.046 40.800 -0.276 0.000 1.427 1101 D HN 0.564 nan 8.370 nan 0.000 0.570 1102 D N -0.421 119.562 120.400 -0.696 0.000 2.412 1102 D HA -0.333 4.307 4.640 0.000 0.000 0.191 1102 D C 1.913 177.999 176.300 -0.357 0.000 1.019 1102 D CA 4.351 58.127 54.000 -0.373 0.000 0.866 1102 D CB -1.478 39.240 40.800 -0.136 0.000 0.966 1102 D HN 0.734 nan 8.370 nan 0.000 0.459 1103 K N 0.316 120.542 120.400 -0.289 0.000 2.280 1103 K HA -0.090 4.230 4.320 0.000 0.000 0.202 1103 K C 1.994 178.476 176.600 -0.197 0.000 1.047 1103 K CA 1.636 57.810 56.287 -0.187 0.000 0.942 1103 K CB -0.626 nan 32.500 nan 0.000 0.739 1103 K HN 0.644 nan 8.250 nan 0.000 0.457 1104 N N -0.621 117.877 118.700 -0.337 0.000 2.368 1104 N HA 0.058 4.799 4.740 0.000 0.000 0.176 1104 N C -0.204 175.286 175.510 -0.033 0.000 1.021 1104 N CA 0.060 52.987 53.050 -0.205 0.000 0.888 1104 N CB 0.021 38.384 38.487 -0.206 0.000 0.995 1104 N HN 0.341 nan 8.380 nan 0.000 0.437 1105 F N 3.152 123.099 119.950 -0.005 0.000 2.602 1105 F HA 0.133 4.661 4.527 0.000 0.000 0.367 1105 F C -1.331 174.448 175.800 -0.035 0.000 1.126 1105 F CA -2.493 55.504 58.000 -0.005 0.000 1.321 1105 F CB -0.768 38.233 39.000 0.000 0.000 1.094 1105 F HN -0.012 nan 8.300 nan 0.000 0.594 1106 P HA 0.197 nan 4.420 nan 0.000 0.279 1106 P C -1.027 176.352 177.300 0.133 0.000 1.239 1106 P CA -0.360 62.817 63.100 0.128 0.000 0.789 1106 P CB 1.229 32.925 31.700 -0.007 0.000 0.933 1107 S N 2.580 118.419 115.700 0.231 0.000 2.454 1107 S HA 0.518 4.988 4.470 0.000 0.000 0.306 1107 S C 0.015 174.681 174.600 0.109 0.000 1.100 1107 S CA -0.589 57.691 58.200 0.134 0.000 1.087 1107 S CB 0.529 63.911 63.200 0.304 0.000 1.019 1107 S HN 0.273 nan 8.310 nan 0.000 0.480 1108 I N 3.637 124.100 120.570 -0.178 0.000 2.389 1108 I HA 0.454 4.624 4.170 0.000 0.000 0.288 1108 I C -0.927 175.068 176.117 -0.204 0.000 0.999 1108 I CA -0.451 60.805 61.300 -0.073 0.000 1.129 1108 I CB 0.736 38.621 38.000 -0.193 0.000 1.288 1108 I HN 0.510 nan 8.210 nan 0.000 0.444 1109 F N 5.852 125.898 119.950 0.161 0.000 2.492 1109 F HA 0.570 5.098 4.527 0.000 0.000 0.327 1109 F C -0.004 175.895 175.800 0.165 0.000 1.079 1109 F CA -0.804 57.227 58.000 0.053 0.000 0.967 1109 F CB 2.251 41.108 39.000 -0.238 0.000 1.169 1109 F HN 0.244 nan 8.300 nan 0.000 0.472 1110 L N 3.473 124.830 121.223 0.223 0.000 2.333 1110 L HA 0.616 4.957 4.340 0.000 0.000 0.280 1110 L C -1.630 175.205 176.870 -0.058 0.000 1.004 1110 L CA -0.364 54.545 54.840 0.114 0.000 0.820 1110 L CB 0.840 42.797 42.059 -0.171 0.000 1.247 1110 L HN 0.482 nan 8.230 nan 0.000 0.416 1111 F N 3.255 123.368 119.950 0.272 0.000 2.492 1111 F HA 0.469 4.996 4.527 0.000 0.000 0.327 1111 F C 0.328 176.250 175.800 0.202 0.000 1.079 1111 F CA -0.684 57.465 58.000 0.249 0.000 0.967 1111 F CB 1.789 40.900 39.000 0.185 0.000 1.169 1111 F HN 0.283 nan 8.300 nan 0.000 0.472 1112 K N 1.442 122.050 120.400 0.346 0.000 3.174 1112 K HA 0.409 4.729 4.320 0.000 0.000 0.207 1112 K C 0.531 177.178 176.600 0.079 0.000 1.190 1112 K CA 0.015 56.410 56.287 0.180 0.000 1.054 1112 K CB 0.770 33.381 32.500 0.185 0.000 1.154 1112 K HN 0.981 nan 8.250 nan 0.000 0.495 1113 G N 1.283 110.147 108.800 0.106 0.000 2.176 1113 G HA2 -0.236 3.724 3.960 0.000 0.000 0.232 1113 G HA3 -0.236 3.724 3.960 0.000 0.000 0.232 1113 G C -0.299 174.647 174.900 0.076 0.000 0.986 1113 G CA -0.311 44.819 45.100 0.049 0.000 0.643 1113 G HN 0.448 nan 8.290 nan 0.000 0.522 1114 N N -0.028 118.769 118.700 0.163 0.000 2.500 1114 N HA 0.629 5.369 4.740 0.000 0.000 0.291 1114 N C 0.944 176.643 175.510 0.314 0.000 1.092 1114 N CA 0.474 53.633 53.050 0.182 0.000 0.890 1114 N CB 1.333 39.928 38.487 0.181 0.000 1.466 1114 N HN 0.537 nan 8.380 nan 0.000 0.507 1115 A N 2.432 125.373 122.820 0.201 0.000 2.178 1115 A HA -0.065 4.255 4.320 0.000 0.000 0.218 1115 A C 0.947 178.936 177.584 0.674 0.000 1.157 1115 A CA 1.145 53.346 52.037 0.274 0.000 0.689 1115 A CB 0.008 19.128 19.000 0.201 0.000 0.787 1115 A HN 0.688 nan 8.150 nan 0.000 0.465 1116 D N -0.267 120.439 120.400 0.510 0.000 2.360 1116 D HA 0.078 4.718 4.640 0.000 0.000 0.210 1116 D C -0.042 176.536 176.300 0.464 0.000 1.047 1116 D CA 0.381 54.670 54.000 0.482 0.000 0.854 1116 D CB 0.294 41.250 40.800 0.260 0.000 0.936 1116 D HN 0.591 nan 8.370 nan 0.000 0.514 1117 E N 0.342 120.838 120.200 0.495 0.000 2.191 1117 E HA 0.407 4.757 4.350 0.000 0.000 0.263 1117 E C -1.009 175.828 176.600 0.396 0.000 0.881 1117 E CA -0.744 55.824 56.400 0.281 0.000 0.757 1117 E CB 1.763 31.574 29.700 0.185 0.000 1.147 1117 E HN 0.058 nan 8.360 nan 0.000 0.414 1118 Y N -0.835 119.548 120.300 0.138 0.000 2.677 1118 Y HA 0.597 5.147 4.550 0.000 0.000 0.334 1118 Y C -1.303 174.605 175.900 0.014 0.000 1.196 1118 Y CA -1.476 56.599 58.100 -0.042 0.000 1.059 1118 Y CB 0.690 38.943 38.460 -0.344 0.000 1.315 1118 Y HN 0.189 nan 8.280 nan 0.000 0.455 1119 V N -0.102 119.920 119.914 0.180 0.000 2.604 1119 V HA 0.651 4.771 4.120 0.000 0.000 0.305 1119 V C -0.820 175.441 176.094 0.278 0.000 1.043 1119 V CA -0.740 61.662 62.300 0.170 0.000 0.888 1119 V CB 1.554 33.431 31.823 0.090 0.000 0.995 1119 V HN 1.033 nan 8.190 nan 0.000 0.429 1120 Q N 2.982 122.863 119.800 0.134 0.000 2.282 1120 Q HA 0.579 4.919 4.340 0.000 0.000 0.260 1120 Q C -0.763 175.097 176.000 -0.233 0.000 0.964 1120 Q CA -1.028 54.636 55.803 -0.231 0.000 0.880 1120 Q CB 1.950 30.425 28.738 -0.439 0.000 1.286 1120 Q HN 0.959 nan 8.270 nan 0.000 0.445 1121 L N 6.341 127.215 121.223 -0.583 0.000 2.559 1121 L HA 0.213 4.553 4.340 0.000 0.000 0.274 1121 L C -2.289 174.296 176.870 -0.475 0.000 1.205 1121 L CA -0.652 53.698 54.840 -0.818 0.000 0.907 1121 L CB 0.316 41.718 42.059 -1.095 0.000 1.153 1121 L HN 0.579 nan 8.230 nan 0.000 0.490 1122 P HA 0.034 nan 4.420 nan 0.000 0.267 1122 P C 0.414 177.482 177.300 -0.387 0.000 1.200 1122 P CA 0.286 63.188 63.100 -0.331 0.000 0.772 1122 P CB 0.576 32.015 31.700 -0.435 0.000 0.855 1123 S N 1.641 117.229 115.700 -0.186 0.000 2.442 1123 S HA -0.224 4.247 4.470 0.000 0.000 0.236 1123 S C 1.392 175.925 174.600 -0.111 0.000 1.007 1123 S CA 1.483 59.604 58.200 -0.132 0.000 0.965 1123 S CB -1.275 61.898 63.200 -0.045 0.000 0.773 1123 S HN 0.699 nan 8.310 nan 0.000 0.504 1124 H N -0.253 118.766 119.070 -0.084 0.000 2.553 1124 H HA 0.516 5.072 4.556 0.000 0.000 0.265 1124 H C 0.110 175.395 175.328 -0.071 0.000 0.964 1124 H CA -0.107 55.901 56.048 -0.066 0.000 1.156 1124 H CB -0.391 29.340 29.762 -0.051 0.000 1.411 1124 H HN 0.233 nan 8.280 nan 0.000 0.558 1125 V N 2.926 122.541 119.914 -0.499 0.000 2.455 1125 V HA 0.019 4.139 4.120 0.000 0.000 0.273 1125 V C -0.137 175.837 176.094 -0.200 0.000 1.045 1125 V CA -0.723 61.380 62.300 -0.328 0.000 0.976 1125 V CB 0.730 32.309 31.823 -0.407 0.000 0.993 1125 V HN 0.387 nan 8.190 nan 0.000 0.475 1126 D N 3.328 123.660 120.400 -0.113 0.000 2.472 1126 D HA 0.057 4.697 4.640 0.000 0.000 0.237 1126 D C 0.127 176.364 176.300 -0.105 0.000 1.141 1126 D CA 0.090 54.040 54.000 -0.083 0.000 0.875 1126 D CB 1.278 42.051 40.800 -0.045 0.000 1.192 1126 D HN 0.291 nan 8.370 nan 0.000 0.450 1127 V N 3.132 122.995 119.914 -0.084 0.000 2.276 1127 V HA 0.167 4.287 4.120 0.000 0.000 0.249 1127 V C 0.760 176.831 176.094 -0.040 0.000 1.160 1127 V CA -0.104 62.148 62.300 -0.079 0.000 1.042 1127 V CB -0.410 31.383 31.823 -0.051 0.000 1.224 1127 V HN 0.642 nan 8.190 nan 0.000 0.496 1128 T N 0.671 115.189 114.554 -0.061 0.000 2.930 1128 T HA 0.540 4.891 4.350 0.000 0.000 0.290 1128 T C 0.713 175.378 174.700 -0.059 0.000 1.052 1128 T CA -0.707 61.371 62.100 -0.036 0.000 1.017 1128 T CB 2.068 70.919 68.868 -0.029 0.000 1.137 1128 T HN 0.132 nan 8.240 nan 0.000 0.511 1129 L N 1.023 122.233 121.223 -0.022 0.000 1.990 1129 L HA -0.033 4.308 4.340 0.000 0.000 0.213 1129 L C 1.968 178.816 176.870 -0.035 0.000 1.072 1129 L CA 2.204 57.037 54.840 -0.011 0.000 0.755 1129 L CB -1.125 40.952 42.059 0.029 0.000 0.889 1129 L HN 0.791 nan 8.230 nan 0.000 0.432 1130 D N -0.275 120.111 120.400 -0.023 0.000 2.126 1130 D HA -0.209 4.432 4.640 0.000 0.000 0.190 1130 D C 1.964 178.239 176.300 -0.042 0.000 1.001 1130 D CA 1.587 55.574 54.000 -0.021 0.000 0.841 1130 D CB -0.373 40.422 40.800 -0.008 0.000 0.949 1130 D HN 0.402 nan 8.370 nan 0.000 0.446 1131 N N 0.008 118.670 118.700 -0.063 0.000 2.188 1131 N HA -0.095 4.645 4.740 0.000 0.000 0.184 1131 N C 1.757 177.200 175.510 -0.111 0.000 1.018 1131 N CA 0.284 53.287 53.050 -0.078 0.000 0.858 1131 N CB -0.304 38.120 38.487 -0.104 0.000 0.989 1131 N HN 0.115 nan 8.380 nan 0.000 0.426 1132 L N 1.751 122.841 121.223 -0.221 0.000 2.046 1132 L HA -0.073 4.267 4.340 0.000 0.000 0.208 1132 L C 2.008 178.671 176.870 -0.345 0.000 1.077 1132 L CA 1.523 56.098 54.840 -0.441 0.000 0.747 1132 L CB -0.923 40.597 42.059 -0.898 0.000 0.896 1132 L HN 0.134 nan 8.230 nan 0.000 0.432 1133 K N -0.797 119.506 120.400 -0.162 0.000 2.057 1133 K HA -0.141 4.179 4.320 0.000 0.000 0.207 1133 K C 2.091 178.691 176.600 -0.001 0.000 1.049 1133 K CA 1.431 57.720 56.287 0.004 0.000 0.931 1133 K CB -0.248 32.246 32.500 -0.009 0.000 0.714 1133 K HN 0.303 nan 8.250 nan 0.000 0.440 1134 A N 1.058 123.883 122.820 0.008 0.000 1.902 1134 A HA -0.183 4.137 4.320 0.000 0.000 0.217 1134 A C 1.984 179.617 177.584 0.081 0.000 1.181 1134 A CA 1.181 53.243 52.037 0.043 0.000 0.623 1134 A CB -0.672 18.353 19.000 0.041 0.000 0.818 1134 A HN 0.352 nan 8.150 nan 0.000 0.443 1135 F N 0.843 120.738 119.950 -0.092 0.000 2.126 1135 F HA -0.155 4.372 4.527 0.000 0.000 0.299 1135 F C 2.245 178.012 175.800 -0.055 0.000 1.096 1135 F CA 1.760 59.708 58.000 -0.087 0.000 1.255 1135 F CB -0.549 38.371 39.000 -0.134 0.000 0.997 1135 F HN 0.032 nan 8.300 nan 0.000 0.479 1136 V N -0.311 119.556 119.914 -0.079 0.000 2.261 1136 V HA -0.309 3.812 4.120 0.000 0.000 0.246 1136 V C 2.476 178.481 176.094 -0.149 0.000 1.047 1136 V CA 2.263 64.469 62.300 -0.156 0.000 1.015 1136 V CB -1.089 30.736 31.823 0.005 0.000 0.642 1136 V HN 0.371 nan 8.190 nan 0.000 0.446 1137 S N 0.319 115.986 115.700 -0.055 0.000 2.423 1137 S HA -0.096 4.374 4.470 0.000 0.000 0.231 1137 S C 2.070 176.654 174.600 -0.026 0.000 1.014 1137 S CA 1.188 59.384 58.200 -0.007 0.000 0.965 1137 S CB -0.409 62.851 63.200 0.100 0.000 0.785 1137 S HN 0.644 nan 8.310 nan 0.000 0.495 1138 A N 1.752 124.550 122.820 -0.037 0.000 2.066 1138 A HA 0.046 4.366 4.320 0.000 0.000 0.218 1138 A C 1.664 179.205 177.584 -0.072 0.000 1.157 1138 A CA 0.883 52.904 52.037 -0.026 0.000 0.670 1138 A CB -0.104 18.903 19.000 0.012 0.000 0.804 1138 A HN 0.439 nan 8.150 nan 0.000 0.453 1139 N N -1.005 117.604 118.700 -0.153 0.000 2.143 1139 N HA 0.063 4.803 4.740 0.000 0.000 0.222 1139 N C -0.022 175.393 175.510 -0.159 0.000 1.264 1139 N CA 1.006 53.950 53.050 -0.177 0.000 0.897 1139 N CB 1.146 39.432 38.487 -0.335 0.000 1.092 1139 N HN 0.598 nan 8.380 nan 0.000 0.516 1140 T N -2.523 111.911 114.554 -0.200 0.000 2.816 1140 T HA 0.399 4.750 4.350 0.000 0.000 0.299 1140 T C -2.645 171.923 174.700 -0.219 0.000 1.230 1140 T CA -1.138 60.775 62.100 -0.311 0.000 1.007 1140 T CB 2.720 71.167 68.868 -0.701 0.000 1.289 1140 T HN -0.282 nan 8.240 nan 0.000 0.508 1141 P HA 0.276 nan 4.420 nan 0.000 0.249 1141 P C 0.279 177.536 177.300 -0.072 0.000 1.229 1141 P CA -0.190 62.862 63.100 -0.081 0.000 0.788 1141 P CB -0.030 31.667 31.700 -0.004 0.000 1.072 1142 L N -0.160 120.961 121.223 -0.171 0.000 2.452 1142 L HA 0.245 4.585 4.340 0.000 0.000 0.267 1142 L C 0.155 177.050 176.870 0.040 0.000 1.188 1142 L CA -0.445 54.343 54.840 -0.087 0.000 0.821 1142 L CB -0.159 41.791 42.059 -0.182 0.000 1.102 1142 L HN -0.064 nan 8.230 nan 0.000 0.470 1143 Y N 2.447 122.713 120.300 -0.057 0.000 2.386 1143 Y HA 0.548 5.098 4.550 0.000 0.000 0.334 1143 Y C -0.828 175.064 175.900 -0.014 0.000 1.002 1143 Y CA -0.876 57.206 58.100 -0.030 0.000 1.068 1143 Y CB 1.349 39.797 38.460 -0.021 0.000 1.203 1143 Y HN 0.349 nan 8.280 nan 0.000 0.443 1144 I N 6.970 127.144 120.570 -0.661 0.000 2.405 1144 I HA 0.473 4.643 4.170 0.000 0.000 0.280 1144 I C 0.697 176.370 176.117 -0.740 0.000 1.027 1144 I CA -0.455 60.556 61.300 -0.481 0.000 1.161 1144 I CB 1.022 38.899 38.000 -0.206 0.000 1.300 1144 I HN 0.831 nan 8.210 nan 0.000 0.463 1145 G N 5.708 114.152 108.800 -0.594 0.000 2.509 1145 G HA2 0.446 4.406 3.960 0.000 0.000 0.269 1145 G HA3 0.446 4.406 3.960 0.000 0.000 0.269 1145 G C -0.040 174.799 174.900 -0.103 0.000 1.416 1145 G CA -0.721 44.195 45.100 -0.306 0.000 1.052 1145 G HN 0.479 nan 8.290 nan 0.000 0.542 1146 R N -0.463 120.042 120.500 0.010 0.000 2.390 1146 R HA 0.218 4.558 4.340 0.000 0.000 0.291 1146 R C -0.522 175.797 176.300 0.032 0.000 1.070 1146 R CA -0.305 55.807 56.100 0.021 0.000 1.014 1146 R CB 0.942 31.270 30.300 0.046 0.000 1.007 1146 R HN 0.471 nan 8.270 nan 0.000 0.466 1147 D N 0.634 121.044 120.400 0.016 0.000 2.531 1147 D HA 0.154 4.794 4.640 0.000 0.000 0.239 1147 D C 1.301 177.625 176.300 0.041 0.000 1.144 1147 D CA 1.486 55.499 54.000 0.021 0.000 0.869 1147 D CB 0.784 41.589 40.800 0.009 0.000 1.160 1147 D HN 0.762 nan 8.370 nan 0.000 0.484 1148 G N 2.098 110.932 108.800 0.057 0.000 2.279 1148 G HA2 -0.267 3.693 3.960 0.000 0.000 0.223 1148 G HA3 -0.267 3.693 3.960 0.000 0.000 0.223 1148 G C 0.683 175.671 174.900 0.147 0.000 1.015 1148 G CA 0.112 45.255 45.100 0.072 0.000 0.621 1148 G HN 0.860 nan 8.290 nan 0.000 0.506 1149 C N 1.523 120.922 119.300 0.166 0.000 2.539 1149 C HA 0.709 5.170 4.460 0.000 0.000 0.392 1149 C C 0.770 175.920 174.990 0.266 0.000 1.269 1149 C CA -0.266 58.925 59.018 0.290 0.000 2.250 1149 C CB 0.104 27.979 27.740 0.226 0.000 2.584 1149 C HN 0.397 nan 8.230 nan 0.000 0.589 1150 I N 2.766 123.496 120.570 0.268 0.000 2.406 1150 I HA 0.363 4.533 4.170 0.000 0.000 0.290 1150 I C 1.087 177.198 176.117 -0.009 0.000 0.999 1150 I CA -0.335 60.996 61.300 0.052 0.000 1.124 1150 I CB 1.351 39.289 38.000 -0.103 0.000 1.289 1150 I HN 0.884 nan 8.210 nan 0.000 0.441 1151 K N 4.088 124.504 120.400 0.027 0.000 2.026 1151 K HA -0.153 4.167 4.320 0.000 0.000 0.208 1151 K C 2.062 178.615 176.600 -0.078 0.000 1.048 1151 K CA 2.058 58.337 56.287 -0.013 0.000 0.929 1151 K CB -1.202 nan 32.500 nan 0.000 0.713 1151 K HN 0.815 nan 8.250 nan 0.000 0.439 1152 E N -0.429 119.718 120.200 -0.088 0.000 2.118 1152 E HA -0.104 4.246 4.350 0.000 0.000 0.195 1152 E C 2.181 178.693 176.600 -0.147 0.000 0.992 1152 E CA 1.570 57.908 56.400 -0.103 0.000 0.804 1152 E CB -1.156 28.491 29.700 -0.089 0.000 0.741 1152 E HN 0.625 nan 8.360 nan 0.000 0.458 1153 F N 1.265 121.068 119.950 -0.244 0.000 2.098 1153 F HA -0.131 4.396 4.527 0.000 0.000 0.294 1153 F C 2.546 178.202 175.800 -0.239 0.000 1.107 1153 F CA 1.194 58.979 58.000 -0.358 0.000 1.234 1153 F CB -0.832 37.640 39.000 -0.880 0.000 1.002 1153 F HN 0.402 nan 8.300 nan 0.000 0.472 1154 N N 0.303 118.899 118.700 -0.173 0.000 2.149 1154 N HA -0.153 4.588 4.740 0.000 0.000 0.188 1154 N C 1.775 177.242 175.510 -0.071 0.000 1.019 1154 N CA 1.633 54.638 53.050 -0.075 0.000 0.857 1154 N CB -1.046 37.441 38.487 -0.001 0.000 0.997 1154 N HN 0.609 nan 8.380 nan 0.000 0.426 1155 E N 0.561 120.715 120.200 -0.077 0.000 2.265 1155 E HA -0.048 4.302 4.350 0.000 0.000 0.196 1155 E C 1.974 178.549 176.600 -0.042 0.000 0.996 1155 E CA 1.355 57.719 56.400 -0.061 0.000 0.832 1155 E CB -0.728 nan 29.700 nan 0.000 0.756 1155 E HN 0.359 nan 8.360 nan 0.000 0.491 1156 V N -3.654 116.234 119.914 -0.045 0.000 3.643 1156 V HA 0.279 4.400 4.120 0.000 0.000 0.280 1156 V C 1.894 178.004 176.094 0.026 0.000 1.351 1156 V CA 0.522 62.817 62.300 -0.008 0.000 1.073 1156 V CB 0.519 32.338 31.823 -0.006 0.000 0.863 1156 V HN 0.355 nan 8.190 nan 0.000 0.436 1157 L N 0.271 121.484 121.223 -0.018 0.000 2.667 1157 L HA 0.509 4.849 4.340 0.000 0.000 0.232 1157 L C 1.654 178.534 176.870 0.016 0.000 1.138 1157 L CA 0.534 55.368 54.840 -0.009 0.000 0.921 1157 L CB -1.496 40.424 42.059 -0.232 0.000 1.180 1157 L HN 0.712 nan 8.230 nan 0.000 0.487 1158 K N -0.135 120.276 120.400 0.018 0.000 2.430 1158 K HA 0.355 4.675 4.320 0.000 0.000 0.280 1158 K C 1.099 177.746 176.600 0.077 0.000 1.063 1158 K CA 0.943 57.250 56.287 0.033 0.000 1.071 1158 K CB -1.854 30.656 32.500 0.018 0.000 0.899 1158 K HN 1.159 nan 8.250 nan 0.000 0.473 1159 N N -0.069 118.692 118.700 0.101 0.000 2.901 1159 N HA -0.275 4.465 4.740 0.000 0.000 0.248 1159 N C 1.078 176.685 175.510 0.162 0.000 1.044 1159 N CA 1.819 54.933 53.050 0.107 0.000 0.847 1159 N CB -2.804 nan 38.487 nan 0.000 1.127 1159 N HN 1.481 nan 8.380 nan 0.000 0.562 1160 Y N -0.107 120.263 120.300 0.116 0.000 2.181 1160 Y HA -0.020 4.530 4.550 0.000 0.000 0.284 1160 Y C 2.559 178.589 175.900 0.217 0.000 1.179 1160 Y CA 3.184 61.391 58.100 0.179 0.000 1.179 1160 Y CB -0.426 38.198 38.460 0.273 0.000 0.973 1160 Y HN 0.844 nan 8.280 nan 0.000 0.519 1161 A N -0.592 122.394 122.820 0.278 0.000 2.208 1161 A HA -0.020 4.300 4.320 0.000 0.000 0.209 1161 A C 1.724 179.346 177.584 0.063 0.000 1.161 1161 A CA 1.059 53.227 52.037 0.218 0.000 0.782 1161 A CB -0.378 nan 19.000 nan 0.000 0.816 1161 A HN 0.535 nan 8.150 nan 0.000 0.477 1162 N N -0.568 118.145 118.700 0.023 0.000 2.388 1162 N HA 0.125 4.865 4.740 0.000 0.000 0.176 1162 N C 0.716 176.204 175.510 -0.037 0.000 1.062 1162 N CA 0.878 53.917 53.050 -0.019 0.000 0.895 1162 N CB -0.081 38.395 38.487 -0.019 0.000 1.018 1162 N HN 0.402 nan 8.380 nan 0.000 0.456 1163 I N 1.264 121.799 120.570 -0.059 0.000 2.882 1163 I HA 0.527 4.697 4.170 0.000 0.000 0.286 1163 I C -1.630 174.443 176.117 -0.073 0.000 1.139 1163 I CA -1.680 59.584 61.300 -0.060 0.000 1.379 1163 I CB -1.340 36.624 38.000 -0.059 0.000 1.410 1163 I HN -0.004 nan 8.210 nan 0.000 0.594 1164 P HA 0.424 nan 4.420 nan 0.000 0.268 1164 P C 0.671 177.963 177.300 -0.014 0.000 1.205 1164 P CA 0.832 63.917 63.100 -0.024 0.000 0.771 1164 P CB -0.116 nan 31.700 nan 0.000 0.858 1165 D N 1.157 121.564 120.400 0.012 0.000 2.389 1165 D HA 0.063 4.703 4.640 0.000 0.000 0.221 1165 D C 1.933 178.322 176.300 0.148 0.000 0.974 1165 D CA 1.804 55.887 54.000 0.138 0.000 0.923 1165 D CB -0.300 nan 40.800 nan 0.000 0.892 1165 D HN 0.639 nan 8.370 nan 0.000 0.518 1166 A N -0.312 122.547 122.820 0.065 0.000 1.897 1166 A HA 0.336 4.657 4.320 0.000 0.000 0.215 1166 A C 2.297 179.896 177.584 0.025 0.000 1.181 1166 A CA 2.070 54.131 52.037 0.040 0.000 0.620 1166 A CB -0.339 nan 19.000 nan 0.000 0.821 1166 A HN 0.708 nan 8.150 nan 0.000 0.443 1167 E N -0.342 119.869 120.200 0.018 0.000 2.419 1167 E HA 0.260 4.610 4.350 0.000 0.000 0.190 1167 E C 1.461 178.072 176.600 0.019 0.000 1.040 1167 E CA 0.380 56.791 56.400 0.018 0.000 0.900 1167 E CB -0.427 nan 29.700 nan 0.000 1.054 1167 E HN 0.816 nan 8.360 nan 0.000 0.462 1168 Q N -0.789 119.019 119.800 0.013 0.000 2.387 1168 Q HA 0.276 4.616 4.340 0.000 0.000 0.208 1168 Q C 2.221 178.268 176.000 0.079 0.000 0.935 1168 Q CA 0.224 56.047 55.803 0.033 0.000 0.891 1168 Q CB 0.248 28.979 28.738 -0.011 0.000 1.007 1168 Q HN 0.516 nan 8.270 nan 0.000 0.548 1169 L N 1.137 122.332 121.223 -0.047 0.000 2.046 1169 L HA -0.240 4.100 4.340 0.000 0.000 0.208 1169 L C 2.877 179.733 176.870 -0.023 0.000 1.077 1169 L CA 1.753 56.523 54.840 -0.117 0.000 0.747 1169 L CB -0.702 41.277 42.059 -0.133 0.000 0.896 1169 L HN 0.214 nan 8.230 nan 0.000 0.432 1170 K N 0.496 120.902 120.400 0.010 0.000 2.063 1170 K HA -0.157 4.163 4.320 0.000 0.000 0.208 1170 K C 1.831 178.458 176.600 0.045 0.000 1.048 1170 K CA 1.811 58.112 56.287 0.023 0.000 0.928 1170 K CB -1.119 31.397 32.500 0.027 0.000 0.713 1170 K HN 0.318 nan 8.250 nan 0.000 0.442 1171 L N 0.094 121.373 121.223 0.094 0.000 2.109 1171 L HA -0.116 4.224 4.340 0.000 0.000 0.207 1171 L C 2.760 179.689 176.870 0.099 0.000 1.086 1171 L CA 0.783 55.697 54.840 0.124 0.000 0.760 1171 L CB -0.523 41.677 42.059 0.235 0.000 0.910 1171 L HN 0.279 nan 8.230 nan 0.000 0.437 1172 I N 0.671 121.307 120.570 0.110 0.000 2.091 1172 I HA -0.330 3.840 4.170 0.000 0.000 0.239 1172 I C 3.213 179.340 176.117 0.017 0.000 1.061 1172 I CA 1.970 63.302 61.300 0.053 0.000 1.317 1172 I CB -1.716 36.296 38.000 0.020 0.000 1.031 1172 I HN 0.585 nan 8.210 nan 0.000 0.401 1173 E N 0.110 120.313 120.200 0.006 0.000 2.114 1173 E HA -0.376 3.975 4.350 0.000 0.000 0.199 1173 E C 2.347 178.947 176.600 0.001 0.000 1.008 1173 E CA 2.331 58.730 56.400 -0.002 0.000 0.810 1173 E CB -0.928 nan 29.700 nan 0.000 0.739 1173 E HN 0.553 nan 8.360 nan 0.000 0.456 1174 K N -0.973 119.433 120.400 0.009 0.000 2.007 1174 K HA 0.016 4.336 4.320 0.000 0.000 0.206 1174 K C 2.512 179.106 176.600 -0.009 0.000 1.047 1174 K CA 1.242 57.530 56.287 0.002 0.000 0.937 1174 K CB -0.947 31.559 32.500 0.010 0.000 0.718 1174 K HN 0.447 nan 8.250 nan 0.000 0.438 1175 L N 0.433 121.651 121.223 -0.009 0.000 2.179 1175 L HA 0.018 4.358 4.340 0.000 0.000 0.208 1175 L C 3.299 180.153 176.870 -0.027 0.000 1.096 1175 L CA 2.103 56.923 54.840 -0.033 0.000 0.779 1175 L CB -1.860 40.173 42.059 -0.044 0.000 0.922 1175 L HN 0.806 nan 8.230 nan 0.000 0.443 1176 Q N -0.247 119.545 119.800 -0.012 0.000 2.045 1176 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 1176 Q C 2.497 178.488 176.000 -0.015 0.000 0.991 1176 Q CA 2.795 58.591 55.803 -0.011 0.000 0.851 1176 Q CB -1.368 nan 28.738 nan 0.000 0.911 1176 Q HN 0.743 nan 8.270 nan 0.000 0.418 1177 A N 1.070 123.881 122.820 -0.014 0.000 1.892 1177 A HA -0.089 4.231 4.320 0.000 0.000 0.218 1177 A C 2.641 180.213 177.584 -0.019 0.000 1.188 1177 A CA 3.739 55.767 52.037 -0.015 0.000 0.631 1177 A CB -1.190 17.802 19.000 -0.013 0.000 0.822 1177 A HN 0.978 nan 8.150 nan 0.000 0.447 1178 K N -1.799 118.584 120.400 -0.028 0.000 2.001 1178 K HA -0.174 4.146 4.320 0.000 0.000 0.214 1178 K C 2.504 179.086 176.600 -0.031 0.000 1.050 1178 K CA 2.914 59.179 56.287 -0.036 0.000 0.934 1178 K CB -1.881 nan 32.500 nan 0.000 0.718 1178 K HN 1.021 nan 8.250 nan 0.000 0.443 1179 Q N -0.404 119.378 119.800 -0.029 0.000 2.268 1179 Q HA -0.151 4.190 4.340 0.000 0.000 0.210 1179 Q C 2.257 178.250 176.000 -0.011 0.000 0.988 1179 Q CA 2.702 58.495 55.803 -0.017 0.000 0.883 1179 Q CB -1.511 nan 28.738 nan 0.000 0.911 1179 Q HN 0.999 nan 8.270 nan 0.000 0.430 1180 E N -0.890 119.302 120.200 -0.013 0.000 2.427 1180 E HA 0.167 4.517 4.350 0.000 0.000 0.196 1180 E C 1.934 178.529 176.600 -0.009 0.000 1.028 1180 E CA 1.360 57.754 56.400 -0.010 0.000 0.864 1180 E CB -0.765 nan 29.700 nan 0.000 0.813 1180 E HN 0.988 nan 8.360 nan 0.000 0.514 1181 Q N -1.137 118.657 119.800 -0.010 0.000 2.396 1181 Q HA 0.655 4.995 4.340 0.000 0.000 0.209 1181 Q C 1.562 177.558 176.000 -0.006 0.000 0.906 1181 Q CA 0.589 56.386 55.803 -0.009 0.000 0.927 1181 Q CB -0.726 28.006 28.738 -0.011 0.000 1.069 1181 Q HN 1.193 nan 8.270 nan 0.000 0.523 1182 L N 0.788 122.008 121.223 -0.006 0.000 2.426 1182 L HA 0.571 4.911 4.340 0.000 0.000 0.271 1182 L C 1.379 178.250 176.870 0.001 0.000 1.169 1182 L CA 0.740 55.579 54.840 -0.001 0.000 0.836 1182 L CB 0.235 nan 42.059 nan 0.000 1.112 1182 L HN 0.385 nan 8.230 nan 0.000 0.465 1183 T N 0.074 114.630 114.554 0.003 0.000 2.969 1183 T HA 0.317 4.667 4.350 0.000 0.000 0.250 1183 T C 0.810 175.513 174.700 0.005 0.000 1.021 1183 T CA 0.680 62.782 62.100 0.003 0.000 1.003 1183 T CB -0.244 68.625 68.868 0.003 0.000 1.040 1183 T HN 1.139 nan 8.240 nan 0.000 0.492 1184 D N 1.643 122.048 120.400 0.008 0.000 2.264 1184 D HA 0.598 5.238 4.640 0.000 0.000 0.250 1184 D C -0.526 175.780 176.300 0.009 0.000 1.113 1184 D CA -0.945 53.060 54.000 0.009 0.000 0.871 1184 D CB 0.267 41.075 40.800 0.013 0.000 1.167 1184 D HN 0.145 nan 8.370 nan 0.000 0.447 1185 P HA -0.169 nan 4.420 nan 0.000 0.214 1185 P C 1.736 179.041 177.300 0.008 0.000 1.172 1185 P CA 3.354 66.457 63.100 0.004 0.000 0.925 1185 P CB -0.449 nan 31.700 nan 0.000 0.793 1186 E N -1.580 118.626 120.200 0.010 0.000 2.085 1186 E HA -0.210 4.140 4.350 0.000 0.000 0.194 1186 E C 2.402 179.017 176.600 0.025 0.000 0.994 1186 E CA 2.772 59.180 56.400 0.015 0.000 0.801 1186 E CB -1.890 27.818 29.700 0.014 0.000 0.743 1186 E HN 0.693 nan 8.360 nan 0.000 0.453 1187 Q N -0.982 118.834 119.800 0.027 0.000 2.030 1187 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 1187 Q C 2.653 178.674 176.000 0.036 0.000 0.986 1187 Q CA 3.735 59.560 55.803 0.036 0.000 0.843 1187 Q CB -1.611 nan 28.738 nan 0.000 0.904 1187 Q HN 1.027 nan 8.270 nan 0.000 0.420 1188 Q N 0.304 120.117 119.800 0.022 0.000 2.096 1188 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 1188 Q C 2.136 178.146 176.000 0.017 0.000 0.982 1188 Q CA 1.942 57.754 55.803 0.016 0.000 0.850 1188 Q CB -0.669 nan 28.738 nan 0.000 0.901 1188 Q HN 0.910 nan 8.270 nan 0.000 0.422 1189 Q N 0.114 119.922 119.800 0.013 0.000 2.045 1189 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 1189 Q C 2.102 178.109 176.000 0.012 0.000 0.991 1189 Q CA 1.500 57.305 55.803 0.004 0.000 0.851 1189 Q CB -0.130 28.610 28.738 0.002 0.000 0.911 1189 Q HN 0.703 nan 8.270 nan 0.000 0.418 1190 N N 0.484 119.211 118.700 0.045 0.000 2.120 1190 N HA -0.149 4.591 4.740 0.000 0.000 0.188 1190 N C 1.651 177.278 175.510 0.195 0.000 1.024 1190 N CA 1.428 54.534 53.050 0.093 0.000 0.852 1190 N CB -0.450 38.124 38.487 0.146 0.000 1.003 1190 N HN 0.247 nan 8.380 nan 0.000 0.424 1191 A N 1.421 124.344 122.820 0.172 0.000 1.877 1191 A HA -0.117 4.203 4.320 0.000 0.000 0.216 1191 A C 2.564 180.218 177.584 0.117 0.000 1.186 1191 A CA 2.546 54.691 52.037 0.180 0.000 0.620 1191 A CB -1.008 18.024 19.000 0.052 0.000 0.822 1191 A HN 0.396 nan 8.150 nan 0.000 0.443 1192 R N -0.564 119.957 120.500 0.035 0.000 2.113 1192 R HA -0.065 4.275 4.340 0.000 0.000 0.244 1192 R C 2.572 178.817 176.300 -0.091 0.000 1.142 1192 R CA 2.690 58.778 56.100 -0.021 0.000 0.953 1192 R CB -1.820 28.461 30.300 -0.031 0.000 0.860 1192 R HN 1.035 nan 8.270 nan 0.000 0.438 1193 A N -0.367 122.367 122.820 -0.143 0.000 1.865 1193 A HA -0.106 4.214 4.320 0.000 0.000 0.217 1193 A C 2.348 179.643 177.584 -0.483 0.000 1.191 1193 A CA 1.601 53.393 52.037 -0.409 0.000 0.623 1193 A CB -0.758 18.007 19.000 -0.392 0.000 0.826 1193 A HN 0.688 nan 8.150 nan 0.000 0.444 1194 Y N -0.528 119.665 120.300 -0.178 0.000 2.069 1194 Y HA -0.290 4.260 4.550 0.000 0.000 0.278 1194 Y C 3.080 178.950 175.900 -0.049 0.000 1.175 1194 Y CA 2.352 60.464 58.100 0.020 0.000 1.134 1194 Y CB -0.821 37.692 38.460 0.089 0.000 0.965 1194 Y HN 0.281 nan 8.280 nan 0.000 0.498 1195 L N -0.703 120.573 121.223 0.089 0.000 2.046 1195 L HA -0.169 4.171 4.340 0.000 0.000 0.208 1195 L C 2.624 179.451 176.870 -0.072 0.000 1.077 1195 L CA 2.441 57.286 54.840 0.008 0.000 0.747 1195 L CB -1.773 40.285 42.059 -0.002 0.000 0.896 1195 L HN 0.288 nan 8.230 nan 0.000 0.432 1196 I N -1.259 119.224 120.570 -0.145 0.000 2.151 1196 I HA -0.291 3.879 4.170 0.000 0.000 0.243 1196 I C 2.693 178.717 176.117 -0.156 0.000 1.080 1196 I CA 1.748 62.947 61.300 -0.169 0.000 1.339 1196 I CB -1.503 36.365 38.000 -0.219 0.000 1.039 1196 I HN 0.714 nan 8.210 nan 0.000 0.409 1197 Y N -0.198 119.946 120.300 -0.260 0.000 2.181 1197 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 1197 Y C 2.549 178.088 175.900 -0.602 0.000 1.146 1197 Y CA 1.188 59.001 58.100 -0.479 0.000 1.164 1197 Y CB -1.290 36.828 38.460 -0.569 0.000 0.982 1197 Y HN 0.200 nan 8.280 nan 0.000 0.515 1198 M N -0.481 118.940 119.600 -0.298 0.000 2.082 1198 M HA -0.280 4.200 4.480 0.000 0.000 0.258 1198 M C 2.271 178.606 176.300 0.060 0.000 1.069 1198 M CA 1.858 57.048 55.300 -0.184 0.000 1.102 1198 M CB -0.429 32.091 32.600 -0.132 0.000 1.336 1198 M HN 0.096 nan 8.290 nan 0.000 0.404 1199 R N -0.103 120.381 120.500 -0.027 0.000 2.092 1199 R HA -0.085 4.256 4.340 0.000 0.000 0.231 1199 R C 2.268 178.538 176.300 -0.050 0.000 1.119 1199 R CA 0.941 57.043 56.100 0.003 0.000 0.970 1199 R CB -0.112 30.164 30.300 -0.040 0.000 0.864 1199 R HN 0.174 nan 8.270 nan 0.000 0.440 1200 K N 0.543 120.777 120.400 -0.277 0.000 2.103 1200 K HA -0.021 4.299 4.320 0.000 0.000 0.204 1200 K C 2.011 178.375 176.600 -0.393 0.000 1.052 1200 K CA 1.087 57.059 56.287 -0.525 0.000 0.945 1200 K CB -0.107 31.590 32.500 -1.338 0.000 0.722 1200 K HN 0.229 nan 8.250 nan 0.000 0.443 1201 I N 0.565 120.983 120.570 -0.253 0.000 2.315 1201 I HA -0.247 3.923 4.170 0.000 0.000 0.248 1201 I C 2.637 178.823 176.117 0.114 0.000 1.117 1201 I CA 0.983 62.303 61.300 0.034 0.000 1.404 1201 I CB -0.275 37.867 38.000 0.237 0.000 1.071 1201 I HN 0.285 nan 8.210 nan 0.000 0.419 1202 H N 1.427 120.547 119.070 0.082 0.000 2.357 1202 H HA -0.158 4.398 4.556 0.000 0.000 0.301 1202 H C 2.138 177.469 175.328 0.005 0.000 1.082 1202 H CA 2.084 58.159 56.048 0.046 0.000 1.342 1202 H CB 0.344 30.154 29.762 0.082 0.000 1.389 1202 H HN 0.416 nan 8.280 nan 0.000 0.511 1203 E N 0.548 120.734 120.200 -0.023 0.000 2.072 1203 E HA -0.034 4.316 4.350 0.000 0.000 0.190 1203 E C 2.388 178.936 176.600 -0.087 0.000 0.982 1203 E CA 1.476 57.835 56.400 -0.069 0.000 0.803 1203 E CB -0.531 29.164 29.700 -0.007 0.000 0.755 1203 E HN 0.388 nan 8.360 nan 0.000 0.453 1204 V N -1.547 118.332 119.914 -0.058 0.000 3.455 1204 V HA 0.528 4.649 4.120 0.000 0.000 0.250 1204 V C 1.491 177.599 176.094 0.024 0.000 1.230 1204 V CA 0.458 62.753 62.300 -0.008 0.000 1.105 1204 V CB -0.071 31.772 31.823 0.034 0.000 0.850 1204 V HN 1.031 nan 8.190 nan 0.000 0.461 1205 G N -0.337 108.485 108.800 0.036 0.000 2.685 1205 G HA2 -0.310 3.650 3.960 0.000 0.000 0.387 1205 G HA3 -0.310 3.650 3.960 0.000 0.000 0.387 1205 G C 0.001 175.005 174.900 0.173 0.000 1.324 1205 G CA 0.237 45.392 45.100 0.093 0.000 0.878 1205 G HN 0.138 nan 8.290 nan 0.000 0.527 1206 Y N 1.059 121.406 120.300 0.079 0.000 2.421 1206 Y HA 0.107 4.657 4.550 0.000 0.000 0.292 1206 Y C 2.979 178.931 175.900 0.086 0.000 1.136 1206 Y CA 3.032 61.193 58.100 0.101 0.000 1.255 1206 Y CB -0.567 37.938 38.460 0.076 0.000 0.991 1206 Y HN 0.878 nan 8.280 nan 0.000 0.552 1207 D N -0.317 120.143 120.400 0.100 0.000 2.228 1207 D HA -0.323 4.317 4.640 0.000 0.000 0.203 1207 D C 1.853 178.119 176.300 -0.057 0.000 0.988 1207 D CA 1.400 55.411 54.000 0.018 0.000 0.864 1207 D CB -1.252 nan 40.800 nan 0.000 0.928 1207 D HN 0.467 nan 8.370 nan 0.000 0.469 1208 F N 1.334 121.192 119.950 -0.154 0.000 2.154 1208 F HA -0.050 4.477 4.527 0.000 0.000 0.301 1208 F C 2.874 178.506 175.800 -0.279 0.000 1.087 1208 F CA 2.272 60.161 58.000 -0.185 0.000 1.274 1208 F CB -0.499 38.403 39.000 -0.163 0.000 1.009 1208 F HN 0.316 nan 8.300 nan 0.000 0.485 1209 L N 0.180 121.099 121.223 -0.506 0.000 2.017 1209 L HA -0.095 4.245 4.340 0.000 0.000 0.208 1209 L C 2.447 179.008 176.870 -0.515 0.000 1.073 1209 L CA 2.924 57.402 54.840 -0.604 0.000 0.745 1209 L CB -2.313 nan 42.059 nan 0.000 0.894 1209 L HN 0.391 nan 8.230 nan 0.000 0.432 1210 E N -0.007 119.966 120.200 -0.378 0.000 2.058 1210 E HA -0.322 4.029 4.350 0.000 0.000 0.194 1210 E C 1.973 178.403 176.600 -0.283 0.000 0.997 1210 E CA 1.429 57.677 56.400 -0.252 0.000 0.801 1210 E CB -0.928 nan 29.700 nan 0.000 0.746 1210 E HN 0.876 nan 8.360 nan 0.000 0.450 1211 E N -0.432 119.568 120.200 -0.333 0.000 2.038 1211 E HA -0.201 4.149 4.350 0.000 0.000 0.195 1211 E C 2.378 178.740 176.600 -0.397 0.000 1.000 1211 E CA 1.396 57.616 56.400 -0.300 0.000 0.803 1211 E CB -0.120 29.437 29.700 -0.238 0.000 0.750 1211 E HN 0.534 nan 8.360 nan 0.000 0.448 1212 E N 0.454 120.216 120.200 -0.729 0.000 2.106 1212 E HA -0.128 4.222 4.350 0.000 0.000 0.192 1212 E C 1.962 178.330 176.600 -0.387 0.000 0.984 1212 E CA 1.592 57.597 56.400 -0.658 0.000 0.806 1212 E CB -0.145 28.854 29.700 -1.168 0.000 0.750 1212 E HN 0.103 nan 8.360 nan 0.000 0.458 1213 T N -0.126 114.208 114.554 -0.366 0.000 2.708 1213 T HA -0.161 4.189 4.350 0.000 0.000 0.266 1213 T C 1.983 176.591 174.700 -0.154 0.000 1.037 1213 T CA 1.748 63.713 62.100 -0.225 0.000 1.146 1213 T CB -0.221 68.531 68.868 -0.193 0.000 0.865 1213 T HN 0.061 nan 8.240 nan 0.000 0.435 1214 K N 0.767 121.074 120.400 -0.154 0.000 2.097 1214 K HA 0.053 4.374 4.320 0.000 0.000 0.206 1214 K C 2.396 178.945 176.600 -0.086 0.000 1.049 1214 K CA 0.857 57.083 56.287 -0.102 0.000 0.933 1214 K CB -0.353 32.091 32.500 -0.093 0.000 0.717 1214 K HN 0.403 nan 8.250 nan 0.000 0.442 1215 R N 0.176 120.613 120.500 -0.106 0.000 2.073 1215 R HA 0.011 4.351 4.340 0.000 0.000 0.234 1215 R C 2.409 178.679 176.300 -0.051 0.000 1.134 1215 R CA 1.612 57.670 56.100 -0.071 0.000 0.952 1215 R CB -0.364 29.891 30.300 -0.074 0.000 0.850 1215 R HN 0.259 nan 8.270 nan 0.000 0.433 1216 L N -0.216 120.969 121.223 -0.064 0.000 2.109 1216 L HA -0.153 4.187 4.340 0.000 0.000 0.207 1216 L C 2.491 179.343 176.870 -0.030 0.000 1.086 1216 L CA 0.562 55.382 54.840 -0.035 0.000 0.760 1216 L CB -0.364 41.674 42.059 -0.035 0.000 0.910 1216 L HN 0.098 nan 8.230 nan 0.000 0.437 1217 L N -0.098 121.099 121.223 -0.042 0.000 2.046 1217 L HA -0.176 4.164 4.340 0.000 0.000 0.208 1217 L C 3.395 180.251 176.870 -0.024 0.000 1.077 1217 L CA 2.153 56.974 54.840 -0.032 0.000 0.747 1217 L CB -2.066 39.970 42.059 -0.038 0.000 0.896 1217 L HN 0.540 nan 8.230 nan 0.000 0.432 1218 R N -0.597 119.887 120.500 -0.027 0.000 2.115 1218 R HA 0.009 4.349 4.340 0.000 0.000 0.230 1218 R C 2.147 178.439 176.300 -0.013 0.000 1.111 1218 R CA 1.709 57.797 56.100 -0.019 0.000 0.976 1218 R CB -1.139 29.148 30.300 -0.022 0.000 0.870 1218 R HN 0.605 nan 8.270 nan 0.000 0.445 1219 L N 0.197 121.413 121.223 -0.012 0.000 2.095 1219 L HA -0.039 4.301 4.340 0.000 0.000 0.204 1219 L C 3.403 180.271 176.870 -0.004 0.000 1.080 1219 L CA 1.524 56.361 54.840 -0.006 0.000 0.759 1219 L CB -0.431 41.627 42.059 -0.002 0.000 0.914 1219 L HN 0.516 nan 8.230 nan 0.000 0.439 1220 K N 0.418 120.815 120.400 -0.005 0.000 2.209 1220 K HA -0.027 4.293 4.320 0.000 0.000 0.204 1220 K C 1.952 178.550 176.600 -0.003 0.000 1.048 1220 K CA 1.469 57.754 56.287 -0.003 0.000 0.940 1220 K CB -1.056 31.441 32.500 -0.004 0.000 0.729 1220 K HN 0.453 nan 8.250 nan 0.000 0.451 1221 A N 0.537 123.353 122.820 -0.006 0.000 2.208 1221 A HA 0.458 4.778 4.320 0.000 0.000 0.209 1221 A C 1.648 179.230 177.584 -0.004 0.000 1.161 1221 A CA 0.694 52.728 52.037 -0.005 0.000 0.782 1221 A CB -0.437 nan 19.000 nan 0.000 0.816 1221 A HN 0.640 nan 8.150 nan 0.000 0.477 1222 G N -0.843 107.956 108.800 -0.003 0.000 2.510 1222 G HA2 0.460 4.420 3.960 0.000 0.000 0.280 1222 G HA3 0.460 4.420 3.960 0.000 0.000 0.280 1222 G C 0.103 175.002 174.900 -0.001 0.000 1.386 1222 G CA 0.049 45.148 45.100 -0.002 0.000 1.047 1222 G HN 0.622 nan 8.290 nan 0.000 0.527 1223 K N -1.194 119.206 120.400 -0.001 0.000 2.310 1223 K HA 0.688 5.008 4.320 0.000 0.000 0.290 1223 K C -0.329 176.272 176.600 0.000 0.000 1.077 1223 K CA 0.148 56.435 56.287 -0.000 0.000 0.922 1223 K CB 0.317 nan 32.500 nan 0.000 1.057 1223 K HN 1.970 nan 8.250 nan 0.000 0.479 1224 V N 0.873 120.787 119.914 0.001 0.000 2.817 1224 V HA 0.820 4.941 4.120 0.000 0.000 0.303 1224 V C 0.446 176.540 176.094 0.001 0.000 1.151 1224 V CA -0.401 61.900 62.300 0.001 0.000 0.929 1224 V CB 1.166 32.990 31.823 0.001 0.000 1.030 1224 V HN 1.238 nan 8.190 nan 0.000 0.427 1225 T N 0.961 115.516 114.554 0.001 0.000 2.795 1225 T HA 0.364 4.714 4.350 0.000 0.000 0.314 1225 T C 1.097 175.797 174.700 0.001 0.000 1.069 1225 T CA 0.696 62.797 62.100 0.001 0.000 1.071 1225 T CB 0.182 nan 68.868 nan 0.000 0.988 1225 T HN 1.052 nan 8.240 nan 0.000 0.543 1226 E N 0.772 120.973 120.200 0.001 0.000 2.219 1226 E HA -0.059 4.291 4.350 0.000 0.000 0.198 1226 E C 2.779 179.379 176.600 0.001 0.000 0.998 1226 E CA 1.470 57.871 56.400 0.002 0.000 0.818 1226 E CB -0.804 28.897 29.700 0.002 0.000 0.741 1226 E HN 0.774 nan 8.360 nan 0.000 0.477 1227 A N 1.042 123.862 122.820 0.000 0.000 1.858 1227 A HA -0.184 4.136 4.320 0.000 0.000 0.216 1227 A C 2.460 180.045 177.584 0.001 0.000 1.190 1227 A CA 2.807 54.844 52.037 -0.000 0.000 0.617 1227 A CB -1.103 17.896 19.000 -0.001 0.000 0.827 1227 A HN 0.494 nan 8.150 nan 0.000 0.443 1228 K N -0.184 120.216 120.400 0.002 0.000 2.044 1228 K HA -0.204 4.116 4.320 0.000 0.000 0.210 1228 K C 2.147 178.750 176.600 0.004 0.000 1.049 1228 K CA 2.417 58.706 56.287 0.003 0.000 0.927 1228 K CB -1.208 nan 32.500 nan 0.000 0.713 1228 K HN 0.490 nan 8.250 nan 0.000 0.443 1229 K N 0.554 120.956 120.400 0.003 0.000 2.044 1229 K HA -0.179 4.141 4.320 0.000 0.000 0.210 1229 K C 2.259 178.862 176.600 0.005 0.000 1.049 1229 K CA 1.761 58.050 56.287 0.004 0.000 0.927 1229 K CB -0.538 31.964 32.500 0.004 0.000 0.713 1229 K HN 0.816 nan 8.250 nan 0.000 0.443 1230 E N -0.016 120.187 120.200 0.005 0.000 2.072 1230 E HA -0.174 4.176 4.350 0.000 0.000 0.191 1230 E C 2.804 179.408 176.600 0.007 0.000 0.985 1230 E CA 1.351 57.754 56.400 0.005 0.000 0.801 1230 E CB -0.207 29.495 29.700 0.003 0.000 0.750 1230 E HN 0.715 nan 8.360 nan 0.000 0.452 1231 E N 1.321 121.525 120.200 0.006 0.000 2.077 1231 E HA -0.164 4.187 4.350 0.000 0.000 0.193 1231 E C 1.931 178.539 176.600 0.012 0.000 0.989 1231 E CA 1.154 57.558 56.400 0.007 0.000 0.800 1231 E CB -0.877 nan 29.700 nan 0.000 0.746 1231 E HN 0.169 nan 8.360 nan 0.000 0.452 1232 L N -0.125 121.106 121.223 0.013 0.000 2.109 1232 L HA -0.116 4.224 4.340 0.000 0.000 0.207 1232 L C 2.911 179.792 176.870 0.018 0.000 1.086 1232 L CA 0.873 55.723 54.840 0.017 0.000 0.760 1232 L CB -0.358 41.708 42.059 0.011 0.000 0.910 1232 L HN 0.318 nan 8.230 nan 0.000 0.437 1233 L N -0.660 120.571 121.223 0.014 0.000 2.042 1233 L HA -0.174 4.166 4.340 0.000 0.000 0.210 1233 L C 2.771 179.653 176.870 0.019 0.000 1.076 1233 L CA 1.668 56.517 54.840 0.014 0.000 0.749 1233 L CB -1.405 40.660 42.059 0.011 0.000 0.893 1233 L HN 0.385 nan 8.230 nan 0.000 0.432 1234 R N -0.381 120.131 120.500 0.020 0.000 2.073 1234 R HA -0.161 4.180 4.340 0.000 0.000 0.234 1234 R C 2.463 178.779 176.300 0.026 0.000 1.134 1234 R CA 1.488 57.601 56.100 0.021 0.000 0.952 1234 R CB -0.386 29.925 30.300 0.018 0.000 0.850 1234 R HN 0.506 nan 8.270 nan 0.000 0.433 1235 K N 0.693 121.118 120.400 0.041 0.000 2.063 1235 K HA -0.136 4.184 4.320 0.000 0.000 0.208 1235 K C 2.213 178.891 176.600 0.131 0.000 1.048 1235 K CA 1.197 57.548 56.287 0.107 0.000 0.928 1235 K CB -0.234 32.341 32.500 0.126 0.000 0.713 1235 K HN 0.144 nan 8.250 nan 0.000 0.442 1236 L N 1.375 122.633 121.223 0.058 0.000 2.012 1236 L HA -0.233 4.107 4.340 0.000 0.000 0.210 1236 L C 2.020 178.908 176.870 0.029 0.000 1.073 1236 L CA 1.137 55.989 54.840 0.020 0.000 0.748 1236 L CB -0.537 41.524 42.059 0.003 0.000 0.891 1236 L HN 0.196 nan 8.230 nan 0.000 0.431 1237 N N 0.131 118.850 118.700 0.033 0.000 2.166 1237 N HA -0.144 4.596 4.740 0.000 0.000 0.186 1237 N C 1.874 177.404 175.510 0.034 0.000 1.019 1237 N CA 1.374 54.445 53.050 0.036 0.000 0.856 1237 N CB -0.226 38.283 38.487 0.036 0.000 0.993 1237 N HN 0.361 nan 8.380 nan 0.000 0.426 1238 I N 0.222 120.796 120.570 0.008 0.000 2.252 1238 I HA -0.199 3.971 4.170 0.000 0.000 0.245 1238 I C 2.106 178.315 176.117 0.154 0.000 1.102 1238 I CA 0.480 61.713 61.300 -0.111 0.000 1.385 1238 I CB -0.111 37.691 38.000 -0.328 0.000 1.064 1238 I HN 0.041 nan 8.210 nan 0.000 0.414 1239 L N 1.119 122.452 121.223 0.184 0.000 2.083 1239 L HA -0.213 4.127 4.340 0.000 0.000 0.209 1239 L C 2.611 179.582 176.870 0.168 0.000 1.083 1239 L CA 1.908 56.800 54.840 0.087 0.000 0.752 1239 L CB -0.696 41.233 42.059 -0.216 0.000 0.899 1239 L HN 0.163 nan 8.230 nan 0.000 0.433 1240 E N -1.069 119.188 120.200 0.096 0.000 2.265 1240 E HA -0.166 4.184 4.350 0.000 0.000 0.196 1240 E C 2.272 178.930 176.600 0.096 0.000 0.996 1240 E CA 1.030 57.479 56.400 0.082 0.000 0.832 1240 E CB -0.877 28.855 29.700 0.053 0.000 0.756 1240 E HN 0.597 nan 8.360 nan 0.000 0.491 1241 V N -0.863 119.097 119.914 0.077 0.000 2.392 1241 V HA -0.075 4.046 4.120 0.000 0.000 0.249 1241 V C 2.337 178.344 176.094 -0.146 0.000 1.059 1241 V CA 2.383 64.633 62.300 -0.083 0.000 1.051 1241 V CB -0.771 30.897 31.823 -0.258 0.000 0.658 1241 V HN 0.506 nan 8.190 nan 0.000 0.455 1242 F N 1.073 121.100 119.950 0.128 0.000 2.797 1242 F HA 0.392 4.919 4.527 0.000 0.000 0.302 1242 F C 1.746 177.703 175.800 0.262 0.000 1.130 1242 F CA 0.243 58.359 58.000 0.193 0.000 1.387 1242 F CB -0.723 38.372 39.000 0.159 0.000 1.107 1242 F HN 0.265 nan 8.300 nan 0.000 0.577 1243 R N 1.566 122.251 120.500 0.309 0.000 2.538 1243 R HA 0.519 4.859 4.340 0.000 0.000 0.282 1243 R C -0.135 176.328 176.300 0.272 0.000 1.009 1243 R CA 0.730 57.021 56.100 0.317 0.000 1.063 1243 R CB -1.618 nan 30.300 nan 0.000 0.945 1243 R HN 0.238 nan 8.270 nan 0.000 0.414 1244 V N 0.000 120.063 119.914 0.249 0.000 2.409 1244 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1244 V CA 0.000 62.330 62.300 0.049 0.000 1.235 1244 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 1244 V HN 0.000 nan 8.190 nan 0.000 0.556