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 3f1r_1_B DATA FIRST_RESID 1052 DATA SEQUENCE PGAAQLAHLH GILRRRQLYC RTGFHLQILP DGSVQGTRQD HSLFGILEFI DATA SEQUENCE SVAVGLVSIR GVDSGLYLGM NDKGELYGSE KLTSECIFRE QFEENWYNTY DATA SEQUENCE SSNIYKHGDT GRRYFVALNK DGTPRDGARS KRHQKFTHFL PRPVDPERVP DATA SEQUENCE ELYKDLL 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 1052 P HA 0.000 nan 4.420 nan 0.000 0.216 1052 P C 0.000 177.306 177.300 0.010 0.000 1.155 1052 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1052 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 1053 G N -4.473 104.332 108.800 0.008 0.000 2.322 1053 G HA2 0.730 4.692 3.960 0.003 0.000 0.295 1053 G HA3 0.730 4.692 3.960 0.003 0.000 0.295 1053 G C 0.403 175.309 174.900 0.011 0.000 1.369 1053 G CA 1.725 46.833 45.100 0.013 0.000 0.821 1053 G HN 2.269 nan 8.290 nan 0.000 0.536 1054 A N -1.012 121.817 122.820 0.016 0.000 2.344 1054 A HA 0.215 4.536 4.320 0.003 0.000 0.305 1054 A C 2.074 179.674 177.584 0.025 0.000 2.061 1054 A CA 2.988 55.034 52.037 0.015 0.000 1.029 1054 A CB -1.537 17.466 19.000 0.006 0.000 1.432 1054 A HN 2.688 nan 8.150 nan 0.000 0.678 1055 A N -0.875 121.961 122.820 0.025 0.000 2.390 1055 A HA 0.550 4.871 4.320 0.003 0.000 0.232 1055 A C 2.017 179.647 177.584 0.077 0.000 1.233 1055 A CA 1.530 53.595 52.037 0.046 0.000 0.907 1055 A CB -0.653 18.369 19.000 0.037 0.000 0.967 1055 A HN 2.150 nan 8.150 nan 0.000 0.512 1056 Q N -0.081 119.754 119.800 0.058 0.000 2.077 1056 Q HA -0.209 4.133 4.340 0.003 0.000 0.206 1056 Q C 2.081 178.168 176.000 0.144 0.000 0.989 1056 Q CA 2.100 57.956 55.803 0.088 0.000 0.853 1056 Q CB -1.095 27.674 28.738 0.052 0.000 0.907 1056 Q HN 0.819 nan 8.270 nan 0.000 0.418 1057 L N 0.317 121.612 121.223 0.120 0.000 1.989 1057 L HA -0.018 4.324 4.340 0.003 0.000 0.211 1057 L C 2.765 179.764 176.870 0.215 0.000 1.071 1057 L CA 2.708 57.641 54.840 0.155 0.000 0.749 1057 L CB -0.916 41.220 42.059 0.128 0.000 0.890 1057 L HN 0.449 nan 8.230 nan 0.000 0.431 1058 A N -1.478 121.441 122.820 0.167 0.000 1.933 1058 A HA -0.286 4.036 4.320 0.003 0.000 0.218 1058 A C 2.390 180.073 177.584 0.165 0.000 1.175 1058 A CA 1.656 53.787 52.037 0.157 0.000 0.628 1058 A CB -1.186 17.875 19.000 0.102 0.000 0.814 1058 A HN 0.798 nan 8.150 nan 0.000 0.444 1059 H N -0.230 118.883 119.070 0.073 0.000 2.319 1059 H HA -0.096 4.462 4.556 0.003 0.000 0.299 1059 H C 1.987 177.337 175.328 0.037 0.000 1.092 1059 H CA 1.822 57.898 56.048 0.046 0.000 1.302 1059 H CB -0.293 29.484 29.762 0.025 0.000 1.373 1059 H HN 0.426 nan 8.280 nan 0.000 0.497 1060 L N 0.271 121.421 121.223 -0.122 0.000 2.027 1060 L HA -0.189 4.153 4.340 0.003 0.000 0.206 1060 L C 2.788 179.543 176.870 -0.193 0.000 1.074 1060 L CA 1.220 55.932 54.840 -0.213 0.000 0.745 1060 L CB -0.509 41.496 42.059 -0.091 0.000 0.898 1060 L HN 0.380 nan 8.230 nan 0.000 0.433 1061 H N -0.660 118.379 119.070 -0.051 0.000 2.457 1061 H HA -0.123 4.434 4.556 0.002 0.000 0.297 1061 H C 2.019 177.328 175.328 -0.032 0.000 1.092 1061 H CA 1.312 57.346 56.048 -0.023 0.000 1.309 1061 H CB -0.206 29.558 29.762 0.004 0.000 1.382 1061 H HN 0.481 nan 8.280 nan 0.000 0.535 1062 G N 0.638 109.458 108.800 0.034 0.000 2.408 1062 G HA2 -0.170 3.792 3.960 0.003 0.000 0.217 1062 G HA3 -0.170 3.792 3.960 0.003 0.000 0.217 1062 G C 1.850 176.726 174.900 -0.041 0.000 1.150 1062 G CA 0.560 45.663 45.100 0.006 0.000 0.776 1062 G HN 0.328 nan 8.290 nan 0.000 0.542 1063 I N 0.224 120.715 120.570 -0.131 0.000 2.394 1063 I HA -0.035 4.136 4.170 0.003 0.000 0.251 1063 I C 2.355 178.467 176.117 -0.008 0.000 1.136 1063 I CA 0.525 61.752 61.300 -0.120 0.000 1.425 1063 I CB -0.071 37.821 38.000 -0.179 0.000 1.079 1063 I HN 0.096 nan 8.210 nan 0.000 0.425 1064 L N 0.241 121.456 121.223 -0.014 0.000 2.478 1064 L HA -0.009 4.332 4.340 0.003 0.000 0.223 1064 L C 1.864 178.766 176.870 0.054 0.000 1.140 1064 L CA 0.705 55.555 54.840 0.016 0.000 0.842 1064 L CB -0.200 41.844 42.059 -0.024 0.000 0.953 1064 L HN 0.156 nan 8.230 nan 0.000 0.452 1065 R N -0.344 120.198 120.500 0.069 0.000 2.546 1065 R HA 0.195 4.536 4.340 0.003 0.000 0.320 1065 R C 0.042 176.413 176.300 0.118 0.000 1.021 1065 R CA -0.248 55.907 56.100 0.092 0.000 1.088 1065 R CB 0.416 30.792 30.300 0.126 0.000 1.278 1065 R HN 0.226 nan 8.270 nan 0.000 0.557 1066 R N 1.399 121.957 120.500 0.097 0.000 2.543 1066 R HA 0.235 4.577 4.340 0.003 0.000 0.277 1066 R C 0.312 176.681 176.300 0.116 0.000 1.074 1066 R CA 0.308 56.480 56.100 0.119 0.000 1.076 1066 R CB 0.679 31.035 30.300 0.093 0.000 0.993 1066 R HN -0.057 nan 8.270 nan 0.000 0.459 1067 R N 1.557 122.147 120.500 0.150 0.000 2.810 1067 R HA 0.309 4.650 4.340 0.003 0.000 0.266 1067 R C -0.948 175.431 176.300 0.131 0.000 1.061 1067 R CA -1.031 55.113 56.100 0.073 0.000 0.943 1067 R CB 1.513 31.740 30.300 -0.122 0.000 1.237 1067 R HN 0.556 nan 8.270 nan 0.000 0.459 1068 Q N 0.933 120.798 119.800 0.110 0.000 2.330 1068 Q HA 0.410 4.751 4.340 0.003 0.000 0.269 1068 Q C -1.191 174.957 176.000 0.248 0.000 1.022 1068 Q CA -0.961 54.963 55.803 0.201 0.000 0.796 1068 Q CB 2.415 31.267 28.738 0.191 0.000 1.271 1068 Q HN 0.147 nan 8.270 nan 0.000 0.450 1069 L N 3.657 125.057 121.223 0.296 0.000 2.272 1069 L HA 0.279 4.620 4.340 0.003 0.000 0.284 1069 L C -1.413 175.646 176.870 0.315 0.000 1.045 1069 L CA -0.345 54.672 54.840 0.294 0.000 0.842 1069 L CB 0.194 42.387 42.059 0.224 0.000 1.224 1069 L HN 0.525 nan 8.230 nan 0.000 0.430 1070 Y N 4.955 125.313 120.300 0.096 0.000 2.404 1070 Y HA 0.274 4.826 4.550 0.003 0.000 0.344 1070 Y C 0.184 176.184 175.900 0.167 0.000 0.995 1070 Y CA -0.316 57.709 58.100 -0.126 0.000 1.201 1070 Y CB 0.734 38.991 38.460 -0.339 0.000 1.151 1070 Y HN 0.693 nan 8.280 nan 0.000 0.517 1071 C N 8.029 127.050 119.300 -0.464 0.000 2.585 1071 C HA 0.246 4.708 4.460 0.003 0.000 0.406 1071 C C 1.848 176.380 174.990 -0.763 0.000 1.312 1071 C CA -0.685 57.959 59.018 -0.624 0.000 1.924 1071 C CB -0.092 27.396 27.740 -0.419 0.000 2.578 1071 C HN 1.114 nan 8.230 nan 0.000 0.580 1072 R N 2.751 122.988 120.500 -0.438 0.000 2.316 1072 R HA -0.106 4.235 4.340 0.003 0.000 0.232 1072 R C 1.933 178.060 176.300 -0.289 0.000 1.137 1072 R CA 2.238 58.146 56.100 -0.321 0.000 1.012 1072 R CB -0.713 29.287 30.300 -0.501 0.000 0.859 1072 R HN 0.936 nan 8.270 nan 0.000 0.474 1073 T N -3.914 110.474 114.554 -0.277 0.000 3.144 1073 T HA 0.256 4.607 4.350 0.003 0.000 0.249 1073 T C 0.938 175.667 174.700 0.049 0.000 1.089 1073 T CA 0.219 62.261 62.100 -0.096 0.000 0.989 1073 T CB 0.094 68.958 68.868 -0.007 0.000 0.992 1073 T HN 0.336 nan 8.240 nan 0.000 0.540 1074 G N 0.642 109.364 108.800 -0.130 0.000 2.207 1074 G HA2 -0.053 3.909 3.960 0.003 0.000 0.216 1074 G HA3 -0.053 3.909 3.960 0.003 0.000 0.216 1074 G C -0.361 174.197 174.900 -0.570 0.000 1.053 1074 G CA -0.490 44.487 45.100 -0.205 0.000 0.764 1074 G HN 0.521 nan 8.290 nan 0.000 0.495 1075 F N -1.457 118.342 119.950 -0.251 0.000 2.668 1075 F HA 0.637 5.167 4.527 0.004 0.000 0.309 1075 F C 0.008 175.746 175.800 -0.104 0.000 1.117 1075 F CA -1.230 56.754 58.000 -0.026 0.000 0.951 1075 F CB 1.362 40.375 39.000 0.021 0.000 1.323 1075 F HN 0.067 nan 8.300 nan 0.000 0.451 1076 H N 1.312 120.580 119.070 0.330 0.000 2.488 1076 H HA 0.490 5.047 4.556 0.002 0.000 0.322 1076 H C -0.819 174.660 175.328 0.253 0.000 1.078 1076 H CA -0.654 55.567 56.048 0.290 0.000 1.260 1076 H CB 1.510 31.423 29.762 0.251 0.000 1.425 1076 H HN 0.398 nan 8.280 nan 0.000 0.471 1077 L N 4.186 125.592 121.223 0.304 0.000 2.462 1077 L HA 0.132 4.474 4.340 0.003 0.000 0.272 1077 L C -0.172 176.791 176.870 0.155 0.000 1.166 1077 L CA 0.249 55.203 54.840 0.189 0.000 0.880 1077 L CB 0.048 42.144 42.059 0.062 0.000 1.142 1077 L HN 0.752 nan 8.230 nan 0.000 0.473 1078 Q N 4.740 124.612 119.800 0.120 0.000 2.413 1078 Q HA 0.682 5.023 4.340 0.003 0.000 0.276 1078 Q C -1.261 174.769 176.000 0.050 0.000 1.099 1078 Q CA -0.858 55.018 55.803 0.121 0.000 0.814 1078 Q CB 2.166 31.009 28.738 0.176 0.000 1.379 1078 Q HN 0.589 nan 8.270 nan 0.000 0.436 1079 I N 2.813 123.424 120.570 0.068 0.000 2.405 1079 I HA 0.279 4.451 4.170 0.003 0.000 0.280 1079 I C -0.405 175.735 176.117 0.038 0.000 1.027 1079 I CA -0.682 60.630 61.300 0.020 0.000 1.161 1079 I CB 0.852 38.848 38.000 -0.006 0.000 1.300 1079 I HN 0.452 nan 8.210 nan 0.000 0.463 1080 L N 7.093 128.265 121.223 -0.084 0.000 2.436 1080 L HA 0.230 4.572 4.340 0.003 0.000 0.265 1080 L C -1.299 175.540 176.870 -0.052 0.000 1.168 1080 L CA -1.433 53.275 54.840 -0.220 0.000 0.815 1080 L CB 0.344 42.215 42.059 -0.313 0.000 1.109 1080 L HN 0.281 nan 8.230 nan 0.000 0.462 1081 P HA -0.168 nan 4.420 nan 0.000 0.218 1081 P C 0.703 178.015 177.300 0.019 0.000 1.148 1081 P CA 1.093 64.227 63.100 0.057 0.000 0.822 1081 P CB -0.005 31.761 31.700 0.110 0.000 0.784 1082 D N -1.764 118.626 120.400 -0.016 0.000 2.378 1082 D HA 0.011 4.652 4.640 0.003 0.000 0.222 1082 D C 1.473 177.778 176.300 0.009 0.000 0.980 1082 D CA 1.079 55.074 54.000 -0.008 0.000 0.907 1082 D CB -1.031 39.752 40.800 -0.028 0.000 0.899 1082 D HN 0.257 nan 8.370 nan 0.000 0.527 1083 G N -0.414 108.398 108.800 0.019 0.000 2.194 1083 G HA2 -0.271 3.690 3.960 0.003 0.000 0.236 1083 G HA3 -0.271 3.690 3.960 0.003 0.000 0.236 1083 G C 0.432 175.373 174.900 0.069 0.000 0.987 1083 G CA 0.299 45.436 45.100 0.062 0.000 0.635 1083 G HN 0.876 nan 8.290 nan 0.000 0.520 1084 S N -0.693 115.018 115.700 0.018 0.000 2.617 1084 S HA 0.750 5.221 4.470 0.003 0.000 0.269 1084 S C -0.014 174.583 174.600 -0.005 0.000 1.292 1084 S CA -0.055 58.153 58.200 0.013 0.000 1.010 1084 S CB 2.507 65.695 63.200 -0.021 0.000 0.944 1084 S HN 1.103 nan 8.310 nan 0.000 0.536 1085 V N 3.249 123.163 119.914 0.000 0.000 2.588 1085 V HA 0.621 4.743 4.120 0.003 0.000 0.304 1085 V C -0.080 176.001 176.094 -0.022 0.000 1.042 1085 V CA -0.575 61.715 62.300 -0.017 0.000 0.877 1085 V CB 1.181 32.990 31.823 -0.023 0.000 0.996 1085 V HN 1.107 nan 8.190 nan 0.000 0.425 1086 Q N 3.182 122.970 119.800 -0.020 0.000 2.833 1086 Q HA 0.719 5.060 4.340 0.003 0.000 0.340 1086 Q C -0.532 175.477 176.000 0.015 0.000 0.800 1086 Q CA -0.993 54.793 55.803 -0.027 0.000 0.821 1086 Q CB 2.262 30.973 28.738 -0.045 0.000 1.340 1086 Q HN 0.779 nan 8.270 nan 0.000 0.515 1087 G N 0.209 109.005 108.800 -0.007 0.000 2.590 1087 G HA2 0.510 4.471 3.960 0.003 0.000 0.310 1087 G HA3 0.510 4.471 3.960 0.003 0.000 0.310 1087 G C -1.403 173.697 174.900 0.333 0.000 1.347 1087 G CA -0.235 44.946 45.100 0.136 0.000 0.963 1087 G HN 0.426 nan 8.290 nan 0.000 0.494 1088 T N 0.226 115.028 114.554 0.414 0.000 2.895 1088 T HA 0.379 4.731 4.350 0.003 0.000 0.283 1088 T C 1.149 176.092 174.700 0.405 0.000 1.014 1088 T CA -0.662 61.666 62.100 0.380 0.000 1.037 1088 T CB 1.303 70.326 68.868 0.257 0.000 1.006 1088 T HN 0.426 nan 8.240 nan 0.000 0.468 1089 R N 1.355 122.001 120.500 0.245 0.000 2.297 1089 R HA 0.129 4.471 4.340 0.003 0.000 0.197 1089 R C 0.936 177.317 176.300 0.134 0.000 0.943 1089 R CA 0.024 56.160 56.100 0.061 0.000 1.038 1089 R CB 0.221 30.470 30.300 -0.084 0.000 0.957 1089 R HN 0.602 nan 8.270 nan 0.000 0.484 1090 Q N 2.053 121.935 119.800 0.138 0.000 2.293 1090 Q HA -0.014 4.327 4.340 0.003 0.000 0.263 1090 Q C -1.017 174.958 176.000 -0.042 0.000 1.002 1090 Q CA -0.198 55.649 55.803 0.073 0.000 0.910 1090 Q CB 0.937 29.726 28.738 0.086 0.000 1.185 1090 Q HN -0.056 nan 8.270 nan 0.000 0.401 1091 D N 3.086 123.440 120.400 -0.076 0.000 2.390 1091 D HA -0.046 4.596 4.640 0.003 0.000 0.249 1091 D C -0.477 175.776 176.300 -0.077 0.000 1.144 1091 D CA 0.425 54.284 54.000 -0.235 0.000 0.880 1091 D CB 0.362 41.134 40.800 -0.046 0.000 1.182 1091 D HN 0.762 nan 8.370 nan 0.000 0.451 1092 H N 1.168 120.106 119.070 -0.220 0.000 2.903 1092 H HA -0.190 4.367 4.556 0.002 0.000 0.285 1092 H C -0.160 175.141 175.328 -0.044 0.000 1.231 1092 H CA 0.749 56.741 56.048 -0.093 0.000 1.135 1092 H CB -1.640 28.086 29.762 -0.059 0.000 1.328 1092 H HN 0.396 nan 8.280 nan 0.000 0.388 1093 S N -0.119 115.597 115.700 0.026 0.000 2.563 1093 S HA 0.078 4.549 4.470 0.003 0.000 0.284 1093 S C 1.535 176.173 174.600 0.063 0.000 1.331 1093 S CA 0.010 58.265 58.200 0.090 0.000 1.047 1093 S CB 0.663 63.952 63.200 0.149 0.000 0.859 1093 S HN 0.351 nan 8.310 nan 0.000 0.514 1094 L N 4.053 125.265 121.223 -0.017 0.000 2.217 1094 L HA 0.187 4.528 4.340 0.003 0.000 0.211 1094 L C 1.170 177.853 176.870 -0.311 0.000 1.107 1094 L CA 1.731 56.438 54.840 -0.222 0.000 0.783 1094 L CB -0.453 41.349 42.059 -0.429 0.000 0.919 1094 L HN 0.816 nan 8.230 nan 0.000 0.442 1095 F N -2.077 117.896 119.950 0.038 0.000 2.727 1095 F HA 0.297 4.825 4.527 0.002 0.000 0.302 1095 F C 2.158 177.979 175.800 0.035 0.000 1.097 1095 F CA 0.389 58.405 58.000 0.026 0.000 1.330 1095 F CB -0.811 38.203 39.000 0.024 0.000 1.084 1095 F HN 0.002 nan 8.300 nan 0.000 0.578 1096 G N 0.441 109.363 108.800 0.204 0.000 2.712 1096 G HA2 0.070 4.031 3.960 0.003 0.000 0.212 1096 G HA3 0.070 4.031 3.960 0.003 0.000 0.212 1096 G C 0.764 175.738 174.900 0.124 0.000 1.142 1096 G CA -0.068 45.134 45.100 0.170 0.000 0.789 1096 G HN 0.260 nan 8.290 nan 0.000 0.535 1097 I N 2.394 123.015 120.570 0.085 0.000 2.311 1097 I HA 0.200 4.371 4.170 0.003 0.000 0.297 1097 I C -0.362 175.791 176.117 0.059 0.000 1.131 1097 I CA -0.070 61.276 61.300 0.077 0.000 1.289 1097 I CB 0.577 38.619 38.000 0.071 0.000 1.446 1097 I HN -0.084 nan 8.210 nan 0.000 0.524 1098 L N 6.274 127.554 121.223 0.095 0.000 2.309 1098 L HA 0.453 4.794 4.340 0.003 0.000 0.282 1098 L C 0.346 177.292 176.870 0.127 0.000 1.036 1098 L CA -0.519 54.363 54.840 0.069 0.000 0.806 1098 L CB 1.322 43.426 42.059 0.075 0.000 1.220 1098 L HN 0.526 nan 8.230 nan 0.000 0.429 1099 E N 2.388 122.610 120.200 0.037 0.000 2.146 1099 E HA 0.291 4.643 4.350 0.003 0.000 0.282 1099 E C -1.472 175.178 176.600 0.083 0.000 0.989 1099 E CA -0.709 55.740 56.400 0.082 0.000 0.799 1099 E CB 0.890 30.593 29.700 0.005 0.000 1.088 1099 E HN 0.305 nan 8.360 nan 0.000 0.397 1100 F N 4.893 124.840 119.950 -0.005 0.000 2.404 1100 F HA 0.321 4.850 4.527 0.004 0.000 0.358 1100 F C 0.302 176.120 175.800 0.030 0.000 1.120 1100 F CA -0.405 57.596 58.000 0.003 0.000 1.144 1100 F CB 0.633 39.636 39.000 0.004 0.000 1.133 1100 F HN 0.390 nan 8.300 nan 0.000 0.495 1101 I N 2.943 123.573 120.570 0.100 0.000 2.297 1101 I HA 0.102 4.274 4.170 0.003 0.000 0.291 1101 I C 0.389 176.568 176.117 0.103 0.000 1.033 1101 I CA -0.326 61.031 61.300 0.096 0.000 1.253 1101 I CB 1.088 39.127 38.000 0.066 0.000 1.396 1101 I HN 0.415 nan 8.210 nan 0.000 0.476 1102 S N 5.415 121.184 115.700 0.114 0.000 2.498 1102 S HA 0.138 4.610 4.470 0.003 0.000 0.314 1102 S C 1.250 175.888 174.600 0.064 0.000 1.141 1102 S CA -0.501 57.763 58.200 0.107 0.000 1.087 1102 S CB 0.302 63.561 63.200 0.098 0.000 1.178 1102 S HN 0.474 nan 8.310 nan 0.000 0.533 1103 V N 4.731 124.677 119.914 0.054 0.000 2.261 1103 V HA 0.076 4.197 4.120 0.003 0.000 0.246 1103 V C 1.325 177.431 176.094 0.019 0.000 1.047 1103 V CA 2.053 64.366 62.300 0.022 0.000 1.015 1103 V CB -0.804 31.023 31.823 0.006 0.000 0.642 1103 V HN 0.946 nan 8.190 nan 0.000 0.446 1104 A N -1.734 121.106 122.820 0.033 0.000 2.594 1104 A HA 0.614 4.935 4.320 0.003 0.000 0.307 1104 A C -1.034 176.577 177.584 0.046 0.000 1.203 1104 A CA -0.343 51.710 52.037 0.028 0.000 0.644 1104 A CB 0.927 19.934 19.000 0.012 0.000 1.349 1104 A HN -0.058 nan 8.150 nan 0.000 0.510 1105 V N 1.384 121.322 119.914 0.039 0.000 2.421 1105 V HA 0.443 4.565 4.120 0.003 0.000 0.271 1105 V C 1.487 177.620 176.094 0.066 0.000 1.031 1105 V CA 1.696 64.027 62.300 0.051 0.000 1.032 1105 V CB -0.245 31.601 31.823 0.039 0.000 1.009 1105 V HN 2.328 nan 8.190 nan 0.000 0.477 1106 G N 4.518 113.374 108.800 0.094 0.000 2.159 1106 G HA2 -0.213 3.748 3.960 0.003 0.000 0.256 1106 G HA3 -0.213 3.748 3.960 0.003 0.000 0.256 1106 G C -0.114 174.867 174.900 0.135 0.000 0.977 1106 G CA 0.127 45.297 45.100 0.116 0.000 0.652 1106 G HN 0.556 nan 8.290 nan 0.000 0.531 1107 L N 0.188 121.483 121.223 0.121 0.000 2.346 1107 L HA 0.855 5.197 4.340 0.003 0.000 0.274 1107 L C 0.517 177.474 176.870 0.145 0.000 1.007 1107 L CA -1.238 53.673 54.840 0.118 0.000 0.818 1107 L CB 2.081 44.171 42.059 0.051 0.000 1.284 1107 L HN 0.343 nan 8.230 nan 0.000 0.424 1108 V N -1.035 118.978 119.914 0.166 0.000 3.182 1108 V HA 0.772 4.894 4.120 0.003 0.000 0.308 1108 V C -0.646 175.492 176.094 0.074 0.000 1.240 1108 V CA -0.555 61.828 62.300 0.137 0.000 1.063 1108 V CB 2.171 34.122 31.823 0.214 0.000 1.076 1108 V HN 0.690 nan 8.190 nan 0.000 0.446 1109 S N 0.824 116.512 115.700 -0.020 0.000 2.548 1109 S HA 0.769 5.240 4.470 0.003 0.000 0.276 1109 S C -0.924 173.556 174.600 -0.200 0.000 1.129 1109 S CA -0.467 57.717 58.200 -0.027 0.000 0.931 1109 S CB 1.356 64.547 63.200 -0.014 0.000 1.068 1109 S HN 0.732 nan 8.310 nan 0.000 0.480 1110 I N 2.819 123.226 120.570 -0.271 0.000 2.355 1110 I HA 0.499 4.671 4.170 0.003 0.000 0.288 1110 I C 0.081 176.077 176.117 -0.203 0.000 0.999 1110 I CA -0.572 60.433 61.300 -0.492 0.000 1.163 1110 I CB 1.448 38.959 38.000 -0.815 0.000 1.316 1110 I HN 0.321 nan 8.210 nan 0.000 0.454 1111 R N 4.242 124.640 120.500 -0.169 0.000 2.445 1111 R HA 0.549 4.890 4.340 0.003 0.000 0.308 1111 R C -0.009 176.171 176.300 -0.200 0.000 0.961 1111 R CA -0.553 55.407 56.100 -0.234 0.000 0.862 1111 R CB 1.761 31.875 30.300 -0.310 0.000 1.144 1111 R HN 0.829 nan 8.270 nan 0.000 0.447 1112 G N 2.255 110.943 108.800 -0.188 0.000 2.354 1112 G HA2 0.119 4.081 3.960 0.003 0.000 0.266 1112 G HA3 0.119 4.081 3.960 0.003 0.000 0.266 1112 G C 0.895 175.730 174.900 -0.108 0.000 1.242 1112 G CA -0.608 44.434 45.100 -0.096 0.000 0.923 1112 G HN 0.516 nan 8.290 nan 0.000 0.476 1113 V N 2.493 122.359 119.914 -0.081 0.000 2.295 1113 V HA -0.166 3.956 4.120 0.003 0.000 0.246 1113 V C 2.504 178.538 176.094 -0.099 0.000 1.049 1113 V CA 2.441 64.680 62.300 -0.103 0.000 1.024 1113 V CB -0.182 31.575 31.823 -0.111 0.000 0.648 1113 V HN 0.790 nan 8.190 nan 0.000 0.447 1114 D N -0.060 120.288 120.400 -0.086 0.000 2.120 1114 D HA -0.104 4.538 4.640 0.003 0.000 0.202 1114 D C 2.334 178.621 176.300 -0.022 0.000 0.972 1114 D CA 1.614 55.555 54.000 -0.099 0.000 0.837 1114 D CB -0.101 40.557 40.800 -0.236 0.000 0.989 1114 D HN 0.509 nan 8.370 nan 0.000 0.469 1115 S N -1.147 114.585 115.700 0.052 0.000 2.453 1115 S HA 0.135 4.607 4.470 0.003 0.000 0.231 1115 S C 2.008 176.598 174.600 -0.017 0.000 1.005 1115 S CA 1.064 59.311 58.200 0.078 0.000 0.949 1115 S CB -0.248 63.025 63.200 0.122 0.000 0.774 1115 S HN 0.474 nan 8.310 nan 0.000 0.510 1116 G N 1.030 109.779 108.800 -0.085 0.000 2.212 1116 G HA2 -0.264 3.698 3.960 0.003 0.000 0.266 1116 G HA3 -0.264 3.698 3.960 0.003 0.000 0.266 1116 G C 0.050 174.778 174.900 -0.286 0.000 0.978 1116 G CA 0.558 45.560 45.100 -0.162 0.000 0.632 1116 G HN 0.569 nan 8.290 nan 0.000 0.537 1117 L N -0.369 120.729 121.223 -0.209 0.000 2.418 1117 L HA 0.578 4.919 4.340 0.003 0.000 0.265 1117 L C 0.431 177.108 176.870 -0.322 0.000 1.143 1117 L CA -1.098 53.621 54.840 -0.201 0.000 0.809 1117 L CB 0.488 42.524 42.059 -0.039 0.000 1.124 1117 L HN 0.077 nan 8.230 nan 0.000 0.456 1118 Y N 1.415 121.696 120.300 -0.031 0.000 2.328 1118 Y HA 0.296 4.848 4.550 0.002 0.000 0.337 1118 Y C 0.151 175.978 175.900 -0.121 0.000 1.008 1118 Y CA -0.883 57.174 58.100 -0.072 0.000 1.129 1118 Y CB 1.494 39.924 38.460 -0.049 0.000 1.185 1118 Y HN 0.316 nan 8.280 nan 0.000 0.476 1119 L N 3.740 124.946 121.223 -0.028 0.000 2.499 1119 L HA 0.498 4.839 4.340 0.003 0.000 0.273 1119 L C 0.243 177.100 176.870 -0.021 0.000 1.195 1119 L CA 0.486 55.240 54.840 -0.144 0.000 0.882 1119 L CB -0.303 41.569 42.059 -0.313 0.000 1.133 1119 L HN 0.724 nan 8.230 nan 0.000 0.483 1120 G N 5.324 113.965 108.800 -0.265 0.000 2.706 1120 G HA2 0.542 4.504 3.960 0.003 0.000 0.297 1120 G HA3 0.542 4.504 3.960 0.003 0.000 0.297 1120 G C -1.619 173.094 174.900 -0.312 0.000 1.403 1120 G CA -0.745 44.195 45.100 -0.266 0.000 0.954 1120 G HN 0.740 nan 8.290 nan 0.000 0.500 1121 M N 2.144 121.817 119.600 0.122 0.000 2.383 1121 M HA 0.393 4.875 4.480 0.003 0.000 0.325 1121 M C -0.383 176.171 176.300 0.423 0.000 1.092 1121 M CA -0.911 54.563 55.300 0.290 0.000 0.961 1121 M CB 1.723 34.559 32.600 0.394 0.000 1.672 1121 M HN 0.764 nan 8.290 nan 0.000 0.438 1122 N N 1.945 120.919 118.700 0.457 0.000 2.593 1122 N HA 0.185 4.926 4.740 0.003 0.000 0.304 1122 N C 0.312 175.793 175.510 -0.048 0.000 1.296 1122 N CA -0.283 52.970 53.050 0.338 0.000 0.950 1122 N CB -0.021 38.590 38.487 0.208 0.000 1.127 1122 N HN 0.635 nan 8.380 nan 0.000 0.587 1123 D N -0.545 119.680 120.400 -0.292 0.000 2.157 1123 D HA -0.197 4.445 4.640 0.003 0.000 0.191 1123 D C 0.288 176.391 176.300 -0.329 0.000 1.004 1123 D CA 1.634 55.261 54.000 -0.622 0.000 0.854 1123 D CB -0.012 40.624 40.800 -0.273 0.000 0.936 1123 D HN 0.619 nan 8.370 nan 0.000 0.446 1124 K N -0.947 119.386 120.400 -0.111 0.000 2.500 1124 K HA 0.324 4.645 4.320 0.003 0.000 0.206 1124 K C 1.010 177.600 176.600 -0.017 0.000 1.034 1124 K CA 0.438 56.706 56.287 -0.033 0.000 1.179 1124 K CB 0.559 33.036 32.500 -0.038 0.000 0.884 1124 K HN 0.196 nan 8.250 nan 0.000 0.493 1125 G N 2.061 110.898 108.800 0.062 0.000 2.162 1125 G HA2 -0.311 3.650 3.960 0.003 0.000 0.260 1125 G HA3 -0.311 3.650 3.960 0.003 0.000 0.260 1125 G C -0.433 174.513 174.900 0.077 0.000 0.976 1125 G CA 0.175 45.302 45.100 0.044 0.000 0.655 1125 G HN 0.543 nan 8.290 nan 0.000 0.533 1126 E N 0.721 120.984 120.200 0.104 0.000 2.200 1126 E HA 0.653 5.005 4.350 0.003 0.000 0.283 1126 E C 0.600 177.339 176.600 0.233 0.000 1.015 1126 E CA -0.988 55.486 56.400 0.124 0.000 0.819 1126 E CB 1.583 31.334 29.700 0.085 0.000 1.081 1126 E HN 0.345 nan 8.360 nan 0.000 0.397 1127 L N 3.240 124.565 121.223 0.170 0.000 2.472 1127 L HA 0.359 4.701 4.340 0.003 0.000 0.260 1127 L C -0.226 176.780 176.870 0.226 0.000 1.209 1127 L CA -0.313 54.608 54.840 0.135 0.000 0.817 1127 L CB -0.096 41.985 42.059 0.036 0.000 1.106 1127 L HN 0.737 nan 8.230 nan 0.000 0.479 1128 Y N -1.321 119.010 120.300 0.051 0.000 2.810 1128 Y HA 0.540 5.091 4.550 0.003 0.000 0.355 1128 Y C -0.592 175.332 175.900 0.041 0.000 1.211 1128 Y CA -1.506 56.614 58.100 0.034 0.000 1.112 1128 Y CB 0.827 39.310 38.460 0.039 0.000 1.383 1128 Y HN 0.459 nan 8.280 nan 0.000 0.458 1129 G N 1.413 110.334 108.800 0.201 0.000 2.428 1129 G HA2 0.443 4.404 3.960 0.003 0.000 0.320 1129 G HA3 0.443 4.404 3.960 0.003 0.000 0.320 1129 G C -0.986 174.063 174.900 0.250 0.000 1.098 1129 G CA -0.455 44.704 45.100 0.099 0.000 0.984 1129 G HN 0.667 nan 8.290 nan 0.000 0.444 1130 S N 1.383 117.199 115.700 0.194 0.000 2.528 1130 S HA 0.093 4.565 4.470 0.003 0.000 0.277 1130 S C 1.274 176.026 174.600 0.253 0.000 1.297 1130 S CA -0.396 58.002 58.200 0.331 0.000 1.052 1130 S CB 1.246 64.623 63.200 0.296 0.000 0.917 1130 S HN 0.728 nan 8.310 nan 0.000 0.492 1131 E N 3.021 123.346 120.200 0.210 0.000 2.274 1131 E HA -0.027 4.324 4.350 0.003 0.000 0.194 1131 E C 0.241 176.974 176.600 0.222 0.000 0.996 1131 E CA 0.650 57.145 56.400 0.160 0.000 0.840 1131 E CB 0.143 29.907 29.700 0.107 0.000 0.772 1131 E HN 0.691 nan 8.360 nan 0.000 0.491 1132 K N -0.152 120.386 120.400 0.230 0.000 2.435 1132 K HA 0.327 4.649 4.320 0.003 0.000 0.251 1132 K C -0.868 175.778 176.600 0.076 0.000 0.954 1132 K CA -0.990 55.404 56.287 0.177 0.000 0.820 1132 K CB 1.600 34.152 32.500 0.087 0.000 1.292 1132 K HN -0.122 nan 8.250 nan 0.000 0.436 1133 L N 1.979 123.099 121.223 -0.171 0.000 2.461 1133 L HA 0.283 4.625 4.340 0.003 0.000 0.272 1133 L C -0.600 176.183 176.870 -0.144 0.000 1.197 1133 L CA 1.356 55.985 54.840 -0.350 0.000 0.836 1133 L CB 0.752 42.499 42.059 -0.521 0.000 1.105 1133 L HN 1.015 nan 8.230 nan 0.000 0.477 1134 T N -0.495 113.986 114.554 -0.122 0.000 2.762 1134 T HA 0.289 4.641 4.350 0.003 0.000 0.301 1134 T C 0.693 175.322 174.700 -0.117 0.000 1.299 1134 T CA -0.159 61.897 62.100 -0.073 0.000 1.005 1134 T CB 1.009 69.883 68.868 0.009 0.000 1.377 1134 T HN 0.364 nan 8.240 nan 0.000 0.504 1135 S N 0.030 115.660 115.700 -0.117 0.000 2.442 1135 S HA -0.080 4.391 4.470 0.003 0.000 0.236 1135 S C 1.440 175.886 174.600 -0.257 0.000 1.007 1135 S CA 1.156 59.247 58.200 -0.182 0.000 0.965 1135 S CB -0.408 62.687 63.200 -0.176 0.000 0.773 1135 S HN 0.744 nan 8.310 nan 0.000 0.504 1136 E N -0.275 119.821 120.200 -0.172 0.000 2.502 1136 E HA 0.035 4.387 4.350 0.003 0.000 0.194 1136 E C 0.946 177.367 176.600 -0.298 0.000 1.062 1136 E CA 0.195 56.484 56.400 -0.185 0.000 0.867 1136 E CB -0.081 29.683 29.700 0.106 0.000 0.888 1136 E HN 0.466 nan 8.360 nan 0.000 0.510 1137 C N 0.664 119.812 119.300 -0.254 0.000 2.799 1137 C HA 0.221 4.683 4.460 0.003 0.000 0.267 1137 C C 0.685 175.531 174.990 -0.240 0.000 1.257 1137 C CA -0.547 58.368 59.018 -0.172 0.000 1.702 1137 C CB -0.590 27.095 27.740 -0.092 0.000 1.934 1137 C HN 0.180 nan 8.230 nan 0.000 0.594 1138 I N 0.997 121.313 120.570 -0.423 0.000 2.342 1138 I HA 0.371 4.543 4.170 0.003 0.000 0.291 1138 I C -0.278 175.503 176.117 -0.559 0.000 1.010 1138 I CA 0.061 61.174 61.300 -0.312 0.000 1.308 1138 I CB 0.082 37.949 38.000 -0.223 0.000 1.400 1138 I HN 0.011 nan 8.210 nan 0.000 0.488 1139 F N 4.718 124.633 119.950 -0.058 0.000 2.538 1139 F HA 0.604 5.133 4.527 0.003 0.000 0.325 1139 F C 0.494 176.334 175.800 0.066 0.000 1.066 1139 F CA -0.926 57.073 58.000 -0.002 0.000 0.946 1139 F CB 1.335 40.352 39.000 0.027 0.000 1.199 1139 F HN 0.179 nan 8.300 nan 0.000 0.473 1140 R N 1.396 122.035 120.500 0.231 0.000 2.221 1140 R HA 0.234 4.576 4.340 0.003 0.000 0.327 1140 R C -0.640 175.816 176.300 0.261 0.000 1.033 1140 R CA -0.537 55.669 56.100 0.177 0.000 0.887 1140 R CB 1.223 31.566 30.300 0.071 0.000 1.057 1140 R HN 0.631 nan 8.270 nan 0.000 0.455 1141 E N 3.837 124.199 120.200 0.270 0.000 2.109 1141 E HA 0.081 4.432 4.350 0.003 0.000 0.278 1141 E C -0.874 175.792 176.600 0.110 0.000 0.954 1141 E CA -0.396 56.130 56.400 0.209 0.000 0.779 1141 E CB 0.833 30.796 29.700 0.439 0.000 1.093 1141 E HN 0.414 nan 8.360 nan 0.000 0.401 1142 Q N 3.600 123.415 119.800 0.025 0.000 2.375 1142 Q HA 0.254 4.595 4.340 0.003 0.000 0.271 1142 Q C -0.681 175.371 176.000 0.087 0.000 1.074 1142 Q CA -0.951 54.912 55.803 0.100 0.000 0.808 1142 Q CB 2.049 30.864 28.738 0.128 0.000 1.327 1142 Q HN 0.567 nan 8.270 nan 0.000 0.441 1143 F N 1.539 121.505 119.950 0.026 0.000 2.496 1143 F HA -0.033 4.494 4.527 0.000 0.000 0.344 1143 F C 1.039 176.820 175.800 -0.032 0.000 1.155 1143 F CA 0.835 58.846 58.000 0.018 0.000 1.302 1143 F CB 0.803 39.818 39.000 0.026 0.000 1.159 1143 F HN 0.664 nan 8.300 nan 0.000 0.595 1144 E N 2.343 121.997 120.200 -0.909 0.000 2.564 1144 E HA 0.259 4.610 4.350 0.003 0.000 0.203 1144 E C -0.813 175.341 176.600 -0.743 0.000 0.867 1144 E CA 1.145 57.164 56.400 -0.634 0.000 1.250 1144 E CB 0.400 29.726 29.700 -0.623 0.000 1.215 1144 E HN 0.675 nan 8.360 nan 0.000 0.566 1145 E N 0.012 119.541 120.200 -1.117 0.000 3.786 1145 E HA 0.342 4.694 4.350 0.003 0.000 0.367 1145 E C -0.533 175.822 176.600 -0.408 0.000 1.072 1145 E CA -0.012 56.024 56.400 -0.606 0.000 0.852 1145 E CB -1.482 28.047 29.700 -0.285 0.000 1.231 1145 E HN 0.319 nan 8.360 nan 0.000 0.510 1146 N N 0.071 118.611 118.700 -0.268 0.000 2.815 1146 N HA -0.240 4.502 4.740 0.003 0.000 0.248 1146 N C 0.260 175.746 175.510 -0.039 0.000 1.110 1146 N CA 1.082 54.038 53.050 -0.158 0.000 0.699 1146 N CB -1.330 37.216 38.487 0.098 0.000 1.040 1146 N HN 1.102 nan 8.380 nan 0.000 0.555 1147 W N -4.552 116.841 121.300 0.155 0.000 1.828 1147 W HA -0.314 4.346 4.660 0.000 0.000 0.253 1147 W C -0.317 176.120 176.519 -0.136 0.000 1.019 1147 W CA -0.382 57.030 57.345 0.111 0.000 0.447 1147 W CB -1.818 27.676 29.460 0.057 0.000 2.033 1147 W HN 0.245 nan 8.180 nan 0.000 1.268 1148 Y N 2.441 122.686 120.300 -0.092 0.000 2.393 1148 Y HA 0.238 4.788 4.550 -0.000 0.000 0.338 1148 Y C 1.041 176.789 175.900 -0.253 0.000 1.029 1148 Y CA 0.078 58.120 58.100 -0.096 0.000 1.239 1148 Y CB 0.305 38.668 38.460 -0.161 0.000 1.170 1148 Y HN -0.141 nan 8.280 nan 0.000 0.515 1149 N N 1.079 119.800 118.700 0.034 0.000 2.502 1149 N HA 0.448 5.190 4.740 0.003 0.000 0.280 1149 N C -0.664 174.751 175.510 -0.159 0.000 1.223 1149 N CA -0.501 52.466 53.050 -0.138 0.000 0.966 1149 N CB 1.364 39.726 38.487 -0.207 0.000 1.203 1149 N HN 0.512 nan 8.380 nan 0.000 0.565 1150 T N -1.845 112.549 114.554 -0.267 0.000 2.876 1150 T HA 0.584 4.935 4.350 0.003 0.000 0.289 1150 T C -1.175 173.405 174.700 -0.199 0.000 1.014 1150 T CA -0.610 61.499 62.100 0.014 0.000 0.986 1150 T CB 0.729 69.732 68.868 0.225 0.000 1.021 1150 T HN 0.290 nan 8.240 nan 0.000 0.458 1151 Y N 1.512 122.079 120.300 0.445 0.000 2.363 1151 Y HA 0.546 5.097 4.550 0.002 0.000 0.325 1151 Y C 0.691 176.724 175.900 0.220 0.000 0.984 1151 Y CA -0.898 57.357 58.100 0.258 0.000 1.248 1151 Y CB 1.527 40.001 38.460 0.023 0.000 1.116 1151 Y HN 0.963 nan 8.280 nan 0.000 0.470 1152 S N 0.579 116.350 115.700 0.118 0.000 2.690 1152 S HA 0.588 5.060 4.470 0.003 0.000 0.291 1152 S C 0.017 174.631 174.600 0.023 0.000 1.138 1152 S CA -0.961 57.093 58.200 -0.244 0.000 1.013 1152 S CB 1.780 64.416 63.200 -0.939 0.000 1.053 1152 S HN 0.479 nan 8.310 nan 0.000 0.539 1153 S N 0.223 115.883 115.700 -0.065 0.000 2.562 1153 S HA 0.126 4.597 4.470 0.003 0.000 0.281 1153 S C 0.940 175.357 174.600 -0.306 0.000 1.333 1153 S CA -0.415 57.639 58.200 -0.244 0.000 1.052 1153 S CB -0.177 62.949 63.200 -0.123 0.000 0.884 1153 S HN 0.805 nan 8.310 nan 0.000 0.506 1154 N N 2.881 121.338 118.700 -0.406 0.000 2.461 1154 N HA 0.130 4.872 4.740 0.003 0.000 0.188 1154 N C 1.075 176.383 175.510 -0.337 0.000 1.134 1154 N CA 0.993 53.861 53.050 -0.303 0.000 0.878 1154 N CB -0.128 38.195 38.487 -0.274 0.000 0.972 1154 N HN 0.776 nan 8.380 nan 0.000 0.456 1155 I N -4.888 115.384 120.570 -0.497 0.000 4.655 1155 I HA 0.333 4.505 4.170 0.003 0.000 0.333 1155 I C -1.005 174.761 176.117 -0.586 0.000 1.312 1155 I CA -0.435 60.526 61.300 -0.565 0.000 1.270 1155 I CB 0.201 37.758 38.000 -0.739 0.000 1.318 1155 I HN -0.266 nan 8.210 nan 0.000 0.456 1156 Y N 4.117 124.208 120.300 -0.347 0.000 2.335 1156 Y HA 0.702 5.253 4.550 0.002 0.000 0.338 1156 Y C 0.067 175.480 175.900 -0.810 0.000 0.977 1156 Y CA -1.472 56.266 58.100 -0.604 0.000 1.114 1156 Y CB 1.305 39.352 38.460 -0.688 0.000 1.182 1156 Y HN 0.198 nan 8.280 nan 0.000 0.463 1157 K N 0.109 120.140 120.400 -0.615 0.000 2.507 1157 K HA 0.499 4.821 4.320 0.003 0.000 0.284 1157 K C -1.464 174.990 176.600 -0.243 0.000 1.038 1157 K CA -1.086 54.959 56.287 -0.403 0.000 0.903 1157 K CB 1.452 33.889 32.500 -0.106 0.000 1.531 1157 K HN 0.436 nan 8.250 nan 0.000 0.430 1158 H N 0.595 119.764 119.070 0.164 0.000 2.911 1158 H HA 0.095 4.652 4.556 0.002 0.000 0.273 1158 H C 1.197 176.583 175.328 0.097 0.000 1.157 1158 H CA 0.513 56.675 56.048 0.190 0.000 1.402 1158 H CB 1.176 31.067 29.762 0.216 0.000 1.463 1158 H HN 0.996 nan 8.280 nan 0.000 0.475 1159 G N 4.010 112.907 108.800 0.162 0.000 2.597 1159 G HA2 -0.368 3.594 3.960 0.003 0.000 0.222 1159 G HA3 -0.368 3.594 3.960 0.003 0.000 0.222 1159 G C 1.374 176.334 174.900 0.100 0.000 1.135 1159 G CA 1.300 46.459 45.100 0.100 0.000 0.759 1159 G HN 0.663 nan 8.290 nan 0.000 0.595 1160 D N 0.419 120.888 120.400 0.116 0.000 2.087 1160 D HA -0.152 4.490 4.640 0.003 0.000 0.201 1160 D C 2.559 178.911 176.300 0.087 0.000 0.980 1160 D CA 2.283 56.333 54.000 0.084 0.000 0.849 1160 D CB -1.317 39.522 40.800 0.065 0.000 1.001 1160 D HN 0.420 nan 8.370 nan 0.000 0.452 1161 T N -2.933 111.684 114.554 0.104 0.000 2.821 1161 T HA 0.167 4.519 4.350 0.003 0.000 0.267 1161 T C 1.974 176.752 174.700 0.129 0.000 1.046 1161 T CA 2.201 64.361 62.100 0.100 0.000 1.139 1161 T CB -0.521 68.397 68.868 0.083 0.000 0.871 1161 T HN 0.576 nan 8.240 nan 0.000 0.454 1162 G N 0.897 109.799 108.800 0.170 0.000 2.175 1162 G HA2 -0.062 3.900 3.960 0.003 0.000 0.244 1162 G HA3 -0.062 3.900 3.960 0.003 0.000 0.244 1162 G C 0.404 175.419 174.900 0.192 0.000 0.982 1162 G CA 0.526 45.713 45.100 0.146 0.000 0.641 1162 G HN 1.033 nan 8.290 nan 0.000 0.527 1163 R N 1.061 121.728 120.500 0.278 0.000 2.522 1163 R HA 0.618 4.960 4.340 0.003 0.000 0.284 1163 R C 0.875 177.418 176.300 0.405 0.000 1.032 1163 R CA 0.767 57.085 56.100 0.363 0.000 1.049 1163 R CB -0.146 30.399 30.300 0.407 0.000 0.956 1163 R HN 0.711 nan 8.270 nan 0.000 0.422 1164 R N 1.035 121.753 120.500 0.362 0.000 2.649 1164 R HA 0.265 4.607 4.340 0.003 0.000 0.270 1164 R C -0.438 176.065 176.300 0.339 0.000 1.105 1164 R CA -0.308 55.902 56.100 0.184 0.000 1.193 1164 R CB 0.799 31.042 30.300 -0.094 0.000 1.120 1164 R HN 0.736 nan 8.270 nan 0.000 0.561 1165 Y N 0.639 120.872 120.300 -0.113 0.000 2.313 1165 Y HA 0.222 4.774 4.550 0.002 0.000 0.332 1165 Y C -0.176 175.655 175.900 -0.115 0.000 1.071 1165 Y CA -0.637 57.459 58.100 -0.006 0.000 1.169 1165 Y CB 0.852 39.316 38.460 0.006 0.000 1.192 1165 Y HN 0.278 nan 8.280 nan 0.000 0.487 1166 F N 1.406 121.518 119.950 0.270 0.000 2.480 1166 F HA 0.372 4.901 4.527 0.004 0.000 0.329 1166 F C -0.249 175.705 175.800 0.257 0.000 1.091 1166 F CA -1.160 57.002 58.000 0.270 0.000 0.972 1166 F CB 1.248 40.388 39.000 0.233 0.000 1.150 1166 F HN 0.061 nan 8.300 nan 0.000 0.467 1167 V N 3.269 123.446 119.914 0.439 0.000 2.485 1167 V HA 0.523 4.645 4.120 0.003 0.000 0.287 1167 V C 0.238 176.623 176.094 0.484 0.000 1.022 1167 V CA 0.102 62.565 62.300 0.272 0.000 1.067 1167 V CB -0.034 31.771 31.823 -0.030 0.000 0.967 1167 V HN 0.885 nan 8.190 nan 0.000 0.479 1168 A N 6.017 129.068 122.820 0.385 0.000 2.610 1168 A HA 0.882 5.204 4.320 0.003 0.000 0.291 1168 A C -1.435 176.309 177.584 0.267 0.000 1.086 1168 A CA -0.651 51.650 52.037 0.441 0.000 0.677 1168 A CB 1.564 20.729 19.000 0.275 0.000 1.278 1168 A HN 0.640 nan 8.150 nan 0.000 0.414 1169 L N 1.613 122.967 121.223 0.219 0.000 2.408 1169 L HA 0.391 4.733 4.340 0.003 0.000 0.268 1169 L C -0.405 176.514 176.870 0.081 0.000 0.986 1169 L CA -1.019 53.862 54.840 0.068 0.000 0.820 1169 L CB 2.189 44.277 42.059 0.049 0.000 1.303 1169 L HN 0.881 nan 8.230 nan 0.000 0.411 1170 N N 1.137 119.809 118.700 -0.046 0.000 2.255 1170 N HA 0.111 4.853 4.740 0.003 0.000 0.253 1170 N C 0.590 176.183 175.510 0.139 0.000 1.313 1170 N CA -0.268 52.826 53.050 0.073 0.000 0.912 1170 N CB 0.597 39.028 38.487 -0.094 0.000 1.145 1170 N HN 0.450 nan 8.380 nan 0.000 0.511 1171 K N -0.436 120.109 120.400 0.242 0.000 2.432 1171 K HA -0.079 4.243 4.320 0.003 0.000 0.196 1171 K C 0.034 176.778 176.600 0.241 0.000 1.038 1171 K CA 0.980 57.402 56.287 0.225 0.000 0.986 1171 K CB -0.115 32.485 32.500 0.167 0.000 0.782 1171 K HN 0.616 nan 8.250 nan 0.000 0.485 1172 D N -1.139 119.277 120.400 0.028 0.000 2.339 1172 D HA 0.057 4.698 4.640 0.003 0.000 0.217 1172 D C 1.107 177.186 176.300 -0.369 0.000 1.050 1172 D CA 0.536 54.541 54.000 0.009 0.000 0.856 1172 D CB 0.534 41.335 40.800 0.001 0.000 0.922 1172 D HN 0.153 nan 8.370 nan 0.000 0.518 1173 G N 0.008 108.177 108.800 -1.053 0.000 2.234 1173 G HA2 -0.295 3.667 3.960 0.003 0.000 0.235 1173 G HA3 -0.295 3.667 3.960 0.003 0.000 0.235 1173 G C 0.639 175.174 174.900 -0.607 0.000 0.997 1173 G CA 0.386 44.526 45.100 -1.600 0.000 0.623 1173 G HN 0.798 nan 8.290 nan 0.000 0.514 1174 T N 0.765 115.118 114.554 -0.334 0.000 2.813 1174 T HA 0.559 4.911 4.350 0.003 0.000 0.297 1174 T C -2.058 172.554 174.700 -0.146 0.000 1.036 1174 T CA -0.734 61.256 62.100 -0.183 0.000 1.044 1174 T CB 1.845 70.640 68.868 -0.122 0.000 0.993 1174 T HN 0.297 nan 8.240 nan 0.000 0.535 1175 P HA 0.206 nan 4.420 nan 0.000 0.271 1175 P C -0.382 176.877 177.300 -0.068 0.000 1.220 1175 P CA -0.398 62.673 63.100 -0.048 0.000 0.768 1175 P CB 0.665 32.354 31.700 -0.018 0.000 0.848 1176 R N 2.445 122.903 120.500 -0.070 0.000 2.528 1176 R HA 0.161 4.502 4.340 0.003 0.000 0.271 1176 R C 0.285 176.536 176.300 -0.081 0.000 1.056 1176 R CA -0.610 55.408 56.100 -0.137 0.000 1.117 1176 R CB 0.447 30.606 30.300 -0.235 0.000 1.085 1176 R HN 0.442 nan 8.270 nan 0.000 0.530 1177 D N 2.221 122.554 120.400 -0.111 0.000 2.382 1177 D HA -0.007 4.634 4.640 0.003 0.000 0.259 1177 D C 0.920 177.171 176.300 -0.082 0.000 1.224 1177 D CA 0.384 54.331 54.000 -0.088 0.000 0.894 1177 D CB 1.267 42.002 40.800 -0.109 0.000 1.127 1177 D HN 0.749 nan 8.370 nan 0.000 0.487 1178 G N 3.701 112.478 108.800 -0.038 0.000 2.503 1178 G HA2 -0.326 3.636 3.960 0.003 0.000 0.221 1178 G HA3 -0.326 3.636 3.960 0.003 0.000 0.221 1178 G C 1.405 176.201 174.900 -0.173 0.000 1.131 1178 G CA 1.128 46.231 45.100 0.006 0.000 0.756 1178 G HN 0.637 nan 8.290 nan 0.000 0.572 1179 A N -0.115 122.391 122.820 -0.523 0.000 2.015 1179 A HA 0.117 4.438 4.320 0.003 0.000 0.219 1179 A C 2.306 179.820 177.584 -0.117 0.000 1.163 1179 A CA 1.378 52.969 52.037 -0.743 0.000 0.646 1179 A CB -0.239 18.246 19.000 -0.859 0.000 0.806 1179 A HN 0.335 nan 8.150 nan 0.000 0.448 1180 R N -0.161 120.281 120.500 -0.097 0.000 2.317 1180 R HA 0.157 4.499 4.340 0.003 0.000 0.208 1180 R C -0.389 175.887 176.300 -0.039 0.000 0.914 1180 R CA 0.122 56.194 56.100 -0.048 0.000 1.060 1180 R CB 0.115 30.356 30.300 -0.098 0.000 1.015 1180 R HN 0.418 nan 8.270 nan 0.000 0.498 1181 S N 0.552 116.258 115.700 0.008 0.000 2.508 1181 S HA 0.365 4.837 4.470 0.003 0.000 0.284 1181 S C -0.589 174.048 174.600 0.062 0.000 1.192 1181 S CA -0.544 57.677 58.200 0.035 0.000 1.070 1181 S CB 1.977 65.240 63.200 0.106 0.000 1.004 1181 S HN 0.085 nan 8.310 nan 0.000 0.493 1182 K N 0.849 121.167 120.400 -0.137 0.000 2.340 1182 K HA 0.447 4.769 4.320 0.003 0.000 0.244 1182 K C 1.008 177.197 176.600 -0.685 0.000 0.973 1182 K CA -1.025 55.047 56.287 -0.357 0.000 0.828 1182 K CB 1.486 33.771 32.500 -0.358 0.000 1.226 1182 K HN 0.377 nan 8.250 nan 0.000 0.437 1183 R N 1.259 121.266 120.500 -0.822 0.000 2.083 1183 R HA -0.153 4.189 4.340 0.003 0.000 0.237 1183 R C 1.967 178.146 176.300 -0.202 0.000 1.137 1183 R CA 1.912 57.617 56.100 -0.658 0.000 0.951 1183 R CB -0.217 29.859 30.300 -0.373 0.000 0.851 1183 R HN 0.789 nan 8.270 nan 0.000 0.434 1184 H N -0.405 118.613 119.070 -0.087 0.000 2.559 1184 H HA 0.055 4.612 4.556 0.002 0.000 0.273 1184 H C -0.240 175.052 175.328 -0.061 0.000 1.000 1184 H CA 0.123 56.164 56.048 -0.012 0.000 1.195 1184 H CB -0.043 29.699 29.762 -0.033 0.000 1.368 1184 H HN 0.283 nan 8.280 nan 0.000 0.592 1185 Q N 1.382 120.883 119.800 -0.499 0.000 2.259 1185 Q HA 0.174 4.515 4.340 0.003 0.000 0.246 1185 Q C 0.609 176.163 176.000 -0.744 0.000 0.920 1185 Q CA -0.493 55.037 55.803 -0.456 0.000 0.895 1185 Q CB 1.706 30.290 28.738 -0.257 0.000 1.220 1185 Q HN 0.266 nan 8.270 nan 0.000 0.439 1186 K N 1.109 120.980 120.400 -0.883 0.000 2.439 1186 K HA -0.043 4.278 4.320 0.003 0.000 0.197 1186 K C 1.225 177.355 176.600 -0.784 0.000 1.041 1186 K CA 0.807 56.440 56.287 -1.091 0.000 0.970 1186 K CB 0.088 32.126 32.500 -0.771 0.000 0.773 1186 K HN 0.505 nan 8.250 nan 0.000 0.479 1187 F N 0.576 120.264 119.950 -0.437 0.000 2.269 1187 F HA -0.173 4.358 4.527 0.006 0.000 0.301 1187 F C 2.591 178.210 175.800 -0.302 0.000 1.082 1187 F CA 1.172 58.991 58.000 -0.302 0.000 1.360 1187 F CB -0.320 38.573 39.000 -0.177 0.000 1.041 1187 F HN 0.091 nan 8.300 nan 0.000 0.512 1188 T N -3.667 110.844 114.554 -0.071 0.000 3.086 1188 T HA 0.049 4.401 4.350 0.003 0.000 0.250 1188 T C 0.269 175.082 174.700 0.187 0.000 1.074 1188 T CA -0.105 62.088 62.100 0.155 0.000 0.988 1188 T CB -0.546 68.428 68.868 0.177 0.000 0.988 1188 T HN -0.021 nan 8.240 nan 0.000 0.530 1189 H N 1.036 119.914 119.070 -0.319 0.000 2.690 1189 H HA 0.515 5.072 4.556 0.001 0.000 0.314 1189 H C -1.092 174.088 175.328 -0.247 0.000 1.069 1189 H CA -1.528 54.404 56.048 -0.193 0.000 1.436 1189 H CB -0.218 29.347 29.762 -0.329 0.000 1.462 1189 H HN 0.288 nan 8.280 nan 0.000 0.511 1190 F N 2.880 123.093 119.950 0.439 0.000 2.539 1190 F HA 0.157 4.686 4.527 0.004 0.000 0.328 1190 F C -0.397 175.565 175.800 0.270 0.000 1.148 1190 F CA -0.995 57.248 58.000 0.404 0.000 0.940 1190 F CB 1.362 40.637 39.000 0.458 0.000 1.194 1190 F HN 0.295 nan 8.300 nan 0.000 0.438 1191 L N 6.911 128.250 121.223 0.193 0.000 2.283 1191 L HA 0.599 4.941 4.340 0.003 0.000 0.287 1191 L C -2.709 174.184 176.870 0.039 0.000 1.073 1191 L CA -2.226 52.488 54.840 -0.210 0.000 0.822 1191 L CB 0.395 41.997 42.059 -0.763 0.000 1.186 1191 L HN 0.188 nan 8.230 nan 0.000 0.436 1192 P HA 0.282 nan 4.420 nan 0.000 0.276 1192 P C -1.111 176.152 177.300 -0.063 0.000 1.235 1192 P CA 0.046 63.115 63.100 -0.052 0.000 0.772 1192 P CB 0.622 32.207 31.700 -0.192 0.000 0.871 1193 R N 4.264 124.751 120.500 -0.021 0.000 2.803 1193 R HA 0.536 4.877 4.340 0.003 0.000 0.276 1193 R C -2.403 173.882 176.300 -0.026 0.000 0.978 1193 R CA -2.235 53.855 56.100 -0.016 0.000 0.939 1193 R CB 1.573 31.901 30.300 0.047 0.000 1.179 1193 R HN 0.366 nan 8.270 nan 0.000 0.472 1194 P HA 0.101 nan 4.420 nan 0.000 0.274 1194 P C -0.701 176.616 177.300 0.029 0.000 1.237 1194 P CA -0.270 62.827 63.100 -0.006 0.000 0.793 1194 P CB 0.995 32.688 31.700 -0.011 0.000 0.977 1195 V N 2.587 122.547 119.914 0.077 0.000 2.357 1195 V HA 0.178 4.300 4.120 0.003 0.000 0.284 1195 V C 0.058 176.248 176.094 0.160 0.000 1.018 1195 V CA -0.448 61.955 62.300 0.173 0.000 0.841 1195 V CB 1.130 33.073 31.823 0.201 0.000 0.991 1195 V HN 0.458 nan 8.190 nan 0.000 0.437 1196 D N 7.405 127.965 120.400 0.267 0.000 2.393 1196 D HA 0.228 4.870 4.640 0.003 0.000 0.232 1196 D C -1.584 174.604 176.300 -0.187 0.000 1.192 1196 D CA -1.517 52.464 54.000 -0.032 0.000 0.882 1196 D CB 2.011 42.733 40.800 -0.129 0.000 1.038 1196 D HN 0.269 nan 8.370 nan 0.000 0.499 1197 P HA -0.203 nan 4.420 nan 0.000 0.216 1197 P C 0.954 177.977 177.300 -0.463 0.000 1.153 1197 P CA 1.281 63.892 63.100 -0.815 0.000 0.858 1197 P CB 0.316 31.296 31.700 -1.201 0.000 0.789 1198 E N -0.662 119.348 120.200 -0.317 0.000 2.331 1198 E HA -0.162 4.189 4.350 0.003 0.000 0.199 1198 E C 1.727 178.213 176.600 -0.190 0.000 1.008 1198 E CA 0.910 57.183 56.400 -0.211 0.000 0.843 1198 E CB -0.896 28.704 29.700 -0.166 0.000 0.761 1198 E HN 0.256 nan 8.360 nan 0.000 0.507 1199 R N 0.651 121.000 120.500 -0.252 0.000 2.297 1199 R HA 0.107 4.449 4.340 0.003 0.000 0.197 1199 R C 0.262 176.483 176.300 -0.131 0.000 0.943 1199 R CA 0.831 56.772 56.100 -0.265 0.000 1.038 1199 R CB 0.668 30.602 30.300 -0.609 0.000 0.957 1199 R HN 0.258 nan 8.270 nan 0.000 0.484 1200 V N -3.228 116.650 119.914 -0.060 0.000 2.786 1200 V HA 0.280 4.402 4.120 0.003 0.000 0.326 1200 V C -2.457 173.706 176.094 0.115 0.000 1.185 1200 V CA -1.350 60.979 62.300 0.049 0.000 1.355 1200 V CB 1.424 33.333 31.823 0.143 0.000 1.275 1200 V HN -0.168 nan 8.190 nan 0.000 0.611 1201 P HA -0.182 nan 4.420 nan 0.000 0.216 1201 P C 1.500 178.861 177.300 0.101 0.000 1.154 1201 P CA 2.167 65.308 63.100 0.068 0.000 0.865 1201 P CB 0.344 32.050 31.700 0.010 0.000 0.789 1202 E N -0.374 119.857 120.200 0.051 0.000 2.086 1202 E HA -0.187 4.164 4.350 0.003 0.000 0.200 1202 E C 1.788 178.401 176.600 0.021 0.000 1.012 1202 E CA 1.116 57.528 56.400 0.020 0.000 0.812 1202 E CB -1.128 28.561 29.700 -0.019 0.000 0.743 1202 E HN 0.272 nan 8.360 nan 0.000 0.453 1203 L N -0.404 120.843 121.223 0.040 0.000 2.622 1203 L HA -0.040 4.302 4.340 0.003 0.000 0.233 1203 L C 0.200 176.951 176.870 -0.198 0.000 1.156 1203 L CA 0.357 55.157 54.840 -0.066 0.000 0.866 1203 L CB 0.038 42.048 42.059 -0.082 0.000 0.980 1203 L HN 0.166 nan 8.230 nan 0.000 0.448 1204 Y N -0.588 119.702 120.300 -0.017 0.000 2.480 1204 Y HA 0.228 4.779 4.550 0.003 0.000 0.356 1204 Y C 0.781 176.680 175.900 -0.003 0.000 0.922 1204 Y CA -0.518 57.577 58.100 -0.009 0.000 1.146 1204 Y CB 0.278 38.729 38.460 -0.015 0.000 1.185 1204 Y HN -0.068 nan 8.280 nan 0.000 0.624 1205 K N -0.474 119.969 120.400 0.072 0.000 2.438 1205 K HA 0.130 4.451 4.320 0.003 0.000 0.205 1205 K C 0.297 176.925 176.600 0.047 0.000 1.033 1205 K CA 0.053 56.374 56.287 0.057 0.000 1.089 1205 K CB 0.742 33.261 32.500 0.032 0.000 0.857 1205 K HN 0.370 nan 8.250 nan 0.000 0.522 1206 D N 1.330 121.764 120.400 0.056 0.000 2.106 1206 D HA -0.093 4.549 4.640 0.003 0.000 0.203 1206 D C 1.849 178.212 176.300 0.104 0.000 0.977 1206 D CA 1.259 55.314 54.000 0.092 0.000 0.844 1206 D CB 0.128 41.030 40.800 0.169 0.000 1.002 1206 D HN 0.098 nan 8.370 nan 0.000 0.461 1207 L N -0.250 121.041 121.223 0.113 0.000 2.131 1207 L HA 0.037 4.379 4.340 0.003 0.000 0.210 1207 L C 1.479 178.386 176.870 0.062 0.000 1.092 1207 L CA 1.127 56.023 54.840 0.093 0.000 0.759 1207 L CB -0.940 41.173 42.059 0.090 0.000 0.903 1207 L HN -0.057 nan 8.230 nan 0.000 0.435 1208 L N 0.000 121.260 121.223 0.061 0.000 2.949 1208 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1208 L CA 0.000 54.865 54.840 0.042 0.000 0.813 1208 L CB 0.000 42.085 42.059 0.044 0.000 0.961 1208 L HN 0.000 nan 8.230 nan 0.000 0.502