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 2qy2_1_B DATA FIRST_RESID 1014 DATA SEQUENCE IFSENEYNEI VEMLRDYSNG DNLEFEVSFK NINYPNFMRI TEHYINITPE DATA SEQUENCE NKIESNNYLD ISLIFPDKNV YRVSLFNQEQ IGEFITKFSK ASSNDISRYI DATA SEQUENCE VSLDPSDDIE IVYKNXGSGK LIGIDNWAIT IKSTEEIPLV XXXXXXSKPK DATA SEQUENCE ITGSERIMYR YKTRYSFTIN KNSRIDITDV KSSPIIWKLM TVPSNYELEL DATA SEQUENCE ELINKIDINT LESELLNVFM IIQD 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 1014 I HA 0.000 nan 4.170 nan 0.000 0.288 1014 I C 0.000 176.074 176.117 -0.071 0.000 1.063 1014 I CA 0.000 61.182 61.300 -0.197 0.000 1.566 1014 I CB 0.000 37.606 38.000 -0.656 0.000 1.214 1015 F N 3.724 123.779 119.950 0.175 0.000 2.378 1015 F HA 0.715 5.242 4.527 -0.000 0.000 0.325 1015 F C 1.360 177.269 175.800 0.183 0.000 1.097 1015 F CA -0.568 57.547 58.000 0.192 0.000 1.079 1015 F CB 1.141 40.261 39.000 0.200 0.000 1.240 1015 F HN 0.160 nan 8.300 nan 0.000 0.519 1016 S N -0.023 115.901 115.700 0.374 0.000 2.681 1016 S HA 0.227 4.697 4.470 -0.000 0.000 0.270 1016 S C 1.028 175.764 174.600 0.226 0.000 1.209 1016 S CA -0.450 57.890 58.200 0.233 0.000 0.988 1016 S CB 1.148 64.453 63.200 0.175 0.000 1.006 1016 S HN 0.621 nan 8.310 nan 0.000 0.558 1017 E N 0.935 121.220 120.200 0.143 0.000 2.085 1017 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 1017 E C 1.642 178.335 176.600 0.155 0.000 0.994 1017 E CA 1.619 58.091 56.400 0.121 0.000 0.801 1017 E CB -0.344 29.391 29.700 0.059 0.000 0.743 1017 E HN 0.635 nan 8.360 nan 0.000 0.453 1018 N N 0.224 118.998 118.700 0.123 0.000 2.216 1018 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 1018 N C 1.472 177.037 175.510 0.092 0.000 1.017 1018 N CA 0.985 54.093 53.050 0.097 0.000 0.861 1018 N CB -0.034 38.495 38.487 0.071 0.000 0.986 1018 N HN 0.348 nan 8.380 nan 0.000 0.428 1019 E N -0.479 119.790 120.200 0.115 0.000 2.107 1019 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 1019 E C 1.569 178.152 176.600 -0.028 0.000 0.982 1019 E CA 0.555 56.986 56.400 0.052 0.000 0.809 1019 E CB -0.152 29.626 29.700 0.131 0.000 0.756 1019 E HN 0.382 nan 8.360 nan 0.000 0.459 1020 Y N 2.531 122.824 120.300 -0.011 0.000 2.097 1020 Y HA -0.266 4.283 4.550 -0.000 0.000 0.282 1020 Y C 1.940 177.815 175.900 -0.042 0.000 1.152 1020 Y CA 1.818 59.908 58.100 -0.016 0.000 1.136 1020 Y CB -0.109 38.407 38.460 0.094 0.000 0.975 1020 Y HN -0.007 nan 8.280 nan 0.000 0.498 1021 N N 0.459 119.244 118.700 0.143 0.000 2.166 1021 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 1021 N C 1.657 177.146 175.510 -0.035 0.000 1.019 1021 N CA 1.761 54.849 53.050 0.063 0.000 0.856 1021 N CB -0.357 38.200 38.487 0.117 0.000 0.993 1021 N HN 0.602 nan 8.380 nan 0.000 0.426 1022 E N 0.431 120.605 120.200 -0.044 0.000 2.107 1022 E HA 0.017 4.366 4.350 -0.000 0.000 0.191 1022 E C 1.921 178.466 176.600 -0.091 0.000 0.982 1022 E CA 0.453 56.820 56.400 -0.055 0.000 0.809 1022 E CB 0.036 29.709 29.700 -0.044 0.000 0.756 1022 E HN 0.330 nan 8.360 nan 0.000 0.459 1023 I N 0.381 120.844 120.570 -0.178 0.000 2.439 1023 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 1023 I C 2.213 178.234 176.117 -0.160 0.000 1.139 1023 I CA 0.449 61.637 61.300 -0.188 0.000 1.438 1023 I CB 0.031 37.776 38.000 -0.425 0.000 1.085 1023 I HN -0.026 nan 8.210 nan 0.000 0.427 1024 V N 0.689 120.454 119.914 -0.248 0.000 2.407 1024 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 1024 V C 2.497 178.535 176.094 -0.093 0.000 1.055 1024 V CA 1.968 64.139 62.300 -0.216 0.000 1.049 1024 V CB -0.457 31.206 31.823 -0.266 0.000 0.662 1024 V HN 0.387 nan 8.190 nan 0.000 0.455 1025 E N -0.262 119.903 120.200 -0.058 0.000 2.107 1025 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 1025 E C 2.109 178.726 176.600 0.027 0.000 0.982 1025 E CA 1.418 57.811 56.400 -0.013 0.000 0.809 1025 E CB -0.250 29.446 29.700 -0.008 0.000 0.756 1025 E HN 0.542 nan 8.360 nan 0.000 0.459 1026 M N -0.606 119.029 119.600 0.059 0.000 2.175 1026 M HA -0.066 4.413 4.480 -0.000 0.000 0.264 1026 M C 1.954 178.400 176.300 0.244 0.000 1.063 1026 M CA 1.035 56.440 55.300 0.176 0.000 1.119 1026 M CB -0.068 32.676 32.600 0.239 0.000 1.377 1026 M HN 0.126 nan 8.290 nan 0.000 0.415 1027 L N -0.799 120.476 121.223 0.087 0.000 2.156 1027 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 1027 L C 2.600 179.480 176.870 0.017 0.000 1.095 1027 L CA 0.765 55.555 54.840 -0.084 0.000 0.770 1027 L CB -0.438 41.480 42.059 -0.234 0.000 0.914 1027 L HN 0.222 nan 8.230 nan 0.000 0.439 1028 R N 0.545 121.053 120.500 0.013 0.000 2.075 1028 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 1028 R C 1.792 178.109 176.300 0.028 0.000 1.126 1028 R CA 1.637 57.741 56.100 0.007 0.000 0.963 1028 R CB -0.452 29.846 30.300 -0.004 0.000 0.858 1028 R HN 0.243 nan 8.270 nan 0.000 0.435 1029 D N -0.771 119.668 120.400 0.065 0.000 2.144 1029 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 1029 D C 1.578 177.934 176.300 0.094 0.000 0.984 1029 D CA 1.193 55.236 54.000 0.072 0.000 0.834 1029 D CB -0.356 40.498 40.800 0.090 0.000 0.955 1029 D HN 0.290 nan 8.370 nan 0.000 0.465 1030 Y N 1.985 122.304 120.300 0.030 0.000 2.242 1030 Y HA -0.217 4.332 4.550 -0.000 0.000 0.291 1030 Y C 2.466 178.357 175.900 -0.015 0.000 1.137 1030 Y CA 1.792 59.908 58.100 0.028 0.000 1.181 1030 Y CB -0.299 38.182 38.460 0.036 0.000 0.989 1030 Y HN -0.019 nan 8.280 nan 0.000 0.527 1031 S N 0.618 116.233 115.700 -0.141 0.000 2.368 1031 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 1031 S C 1.045 175.540 174.600 -0.176 0.000 1.029 1031 S CA 1.070 59.149 58.200 -0.202 0.000 0.988 1031 S CB -1.048 62.103 63.200 -0.081 0.000 0.838 1031 S HN 0.679 nan 8.310 nan 0.000 0.462 1032 N N 1.411 120.047 118.700 -0.107 0.000 2.714 1032 N HA 0.512 5.252 4.740 -0.000 0.000 0.298 1032 N C -0.164 175.300 175.510 -0.077 0.000 1.298 1032 N CA -0.058 52.942 53.050 -0.083 0.000 1.007 1032 N CB 0.561 39.018 38.487 -0.050 0.000 1.318 1032 N HN 0.476 nan 8.380 nan 0.000 0.516 1033 G N -0.418 108.313 108.800 -0.116 0.000 2.334 1033 G HA2 0.136 4.096 3.960 -0.000 0.000 0.290 1033 G HA3 0.136 4.096 3.960 -0.000 0.000 0.290 1033 G C -0.535 174.290 174.900 -0.125 0.000 1.310 1033 G CA -0.661 44.386 45.100 -0.087 0.000 1.308 1033 G HN 0.043 nan 8.290 nan 0.000 0.612 1034 D N 1.407 121.751 120.400 -0.094 0.000 2.183 1034 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 1034 D C 1.613 177.884 176.300 -0.049 0.000 0.969 1034 D CA 0.664 54.611 54.000 -0.089 0.000 0.842 1034 D CB 0.470 41.232 40.800 -0.064 0.000 0.957 1034 D HN 0.373 nan 8.370 nan 0.000 0.484 1035 N N 0.453 119.139 118.700 -0.023 0.000 2.446 1035 N HA -0.003 4.736 4.740 -0.000 0.000 0.179 1035 N C 0.702 176.240 175.510 0.046 0.000 1.054 1035 N CA 0.059 53.115 53.050 0.010 0.000 0.905 1035 N CB 0.584 39.077 38.487 0.009 0.000 0.973 1035 N HN 0.198 nan 8.380 nan 0.000 0.448 1036 L N 1.203 122.461 121.223 0.059 0.000 2.417 1036 L HA 0.126 4.466 4.340 -0.000 0.000 0.268 1036 L C 0.459 177.512 176.870 0.305 0.000 1.158 1036 L CA 0.293 55.226 54.840 0.156 0.000 0.819 1036 L CB 0.822 42.987 42.059 0.177 0.000 1.112 1036 L HN -0.046 nan 8.230 nan 0.000 0.458 1037 E N 1.561 121.938 120.200 0.294 0.000 2.312 1037 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 1037 E C -1.662 175.039 176.600 0.168 0.000 0.894 1037 E CA -0.692 55.867 56.400 0.266 0.000 0.773 1037 E CB 2.677 32.455 29.700 0.130 0.000 1.241 1037 E HN 0.279 nan 8.360 nan 0.000 0.432 1038 F N 1.806 121.620 119.950 -0.227 0.000 2.612 1038 F HA 0.295 4.822 4.527 -0.000 0.000 0.332 1038 F C -0.970 174.696 175.800 -0.223 0.000 1.167 1038 F CA -0.283 57.527 58.000 -0.318 0.000 0.970 1038 F CB 1.108 39.703 39.000 -0.675 0.000 1.234 1038 F HN 0.312 nan 8.300 nan 0.000 0.453 1039 E N 4.523 124.576 120.200 -0.245 0.000 2.256 1039 E HA 0.666 5.015 4.350 -0.000 0.000 0.267 1039 E C -1.462 175.005 176.600 -0.222 0.000 0.892 1039 E CA -1.232 55.090 56.400 -0.131 0.000 0.775 1039 E CB 3.193 32.843 29.700 -0.083 0.000 1.207 1039 E HN 0.273 nan 8.360 nan 0.000 0.420 1040 V N 1.714 121.562 119.914 -0.109 0.000 2.443 1040 V HA 0.260 4.380 4.120 -0.000 0.000 0.293 1040 V C -0.397 175.542 176.094 -0.258 0.000 1.021 1040 V CA -0.630 61.539 62.300 -0.219 0.000 0.848 1040 V CB 1.657 33.363 31.823 -0.195 0.000 0.998 1040 V HN 0.615 nan 8.190 nan 0.000 0.424 1041 S N 4.859 120.388 115.700 -0.284 0.000 2.462 1041 S HA 0.725 5.195 4.470 -0.000 0.000 0.294 1041 S C -0.909 173.515 174.600 -0.294 0.000 1.144 1041 S CA -0.394 57.717 58.200 -0.148 0.000 1.088 1041 S CB 0.345 63.526 63.200 -0.031 0.000 1.009 1041 S HN 0.386 nan 8.310 nan 0.000 0.484 1042 F N 4.974 125.013 119.950 0.148 0.000 2.371 1042 F HA 0.463 4.990 4.527 -0.000 0.000 0.363 1042 F C 0.935 176.856 175.800 0.203 0.000 1.122 1042 F CA -0.800 57.320 58.000 0.200 0.000 1.129 1042 F CB 0.935 40.059 39.000 0.205 0.000 1.173 1042 F HN 0.289 nan 8.300 nan 0.000 0.489 1043 K N 1.993 122.557 120.400 0.273 0.000 2.109 1043 K HA 0.266 4.586 4.320 -0.000 0.000 0.243 1043 K C 0.175 176.909 176.600 0.225 0.000 1.006 1043 K CA -0.758 55.656 56.287 0.213 0.000 0.917 1043 K CB 0.487 33.068 32.500 0.136 0.000 1.081 1043 K HN 0.547 nan 8.250 nan 0.000 0.468 1044 N N 0.640 119.443 118.700 0.172 0.000 2.667 1044 N HA -0.224 4.516 4.740 -0.000 0.000 0.263 1044 N C -0.916 174.698 175.510 0.174 0.000 1.038 1044 N CA 0.740 53.878 53.050 0.147 0.000 0.749 1044 N CB -1.268 37.285 38.487 0.109 0.000 0.892 1044 N HN 0.447 nan 8.380 nan 0.000 0.546 1045 I N 0.944 121.643 120.570 0.216 0.000 2.389 1045 I HA 0.166 4.335 4.170 -0.000 0.000 0.288 1045 I C 0.839 177.088 176.117 0.220 0.000 0.999 1045 I CA -0.889 60.563 61.300 0.253 0.000 1.129 1045 I CB 1.270 39.512 38.000 0.404 0.000 1.288 1045 I HN 0.226 nan 8.210 nan 0.000 0.444 1046 N N 3.959 122.762 118.700 0.173 0.000 2.381 1046 N HA 0.038 4.778 4.740 -0.000 0.000 0.254 1046 N C 0.817 176.443 175.510 0.194 0.000 1.264 1046 N CA -0.617 52.526 53.050 0.154 0.000 0.942 1046 N CB 0.855 39.410 38.487 0.113 0.000 1.190 1046 N HN 0.539 nan 8.380 nan 0.000 0.495 1047 Y N 1.035 121.368 120.300 0.055 0.000 2.145 1047 Y HA -0.033 4.517 4.550 -0.000 0.000 0.286 1047 Y C -0.790 175.149 175.900 0.066 0.000 1.145 1047 Y CA 1.334 59.460 58.100 0.044 0.000 1.148 1047 Y CB -1.129 37.330 38.460 -0.001 0.000 0.981 1047 Y HN 0.598 nan 8.280 nan 0.000 0.507 1048 P HA -0.153 nan 4.420 nan 0.000 0.220 1048 P C 0.807 178.012 177.300 -0.158 0.000 1.148 1048 P CA 1.685 64.661 63.100 -0.207 0.000 0.803 1048 P CB -0.070 31.593 31.700 -0.063 0.000 0.782 1049 N N -1.141 117.523 118.700 -0.061 0.000 2.207 1049 N HA -0.047 4.692 4.740 -0.000 0.000 0.182 1049 N C 1.644 177.128 175.510 -0.044 0.000 1.020 1049 N CA 0.431 53.459 53.050 -0.036 0.000 0.858 1049 N CB -0.360 38.143 38.487 0.027 0.000 0.991 1049 N HN 0.012 nan 8.380 nan 0.000 0.427 1050 F N 1.692 121.562 119.950 -0.134 0.000 2.269 1050 F HA -0.025 4.502 4.527 0.000 0.000 0.301 1050 F C 2.445 178.125 175.800 -0.200 0.000 1.082 1050 F CA 0.918 58.847 58.000 -0.118 0.000 1.360 1050 F CB 0.015 38.977 39.000 -0.063 0.000 1.041 1050 F HN -0.018 nan 8.300 nan 0.000 0.512 1051 M N 0.114 119.612 119.600 -0.172 0.000 2.156 1051 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 1051 M C 2.150 178.334 176.300 -0.193 0.000 1.067 1051 M CA 1.666 56.819 55.300 -0.245 0.000 1.131 1051 M CB -0.105 32.241 32.600 -0.424 0.000 1.368 1051 M HN 0.075 nan 8.290 nan 0.000 0.416 1052 R N -0.577 119.810 120.500 -0.187 0.000 2.275 1052 R HA 0.094 4.434 4.340 -0.000 0.000 0.199 1052 R C 1.534 177.713 176.300 -0.202 0.000 0.989 1052 R CA 0.860 56.860 56.100 -0.167 0.000 1.016 1052 R CB -0.626 29.589 30.300 -0.142 0.000 0.918 1052 R HN 0.360 nan 8.270 nan 0.000 0.473 1053 I N 1.042 121.458 120.570 -0.257 0.000 2.500 1053 I HA -0.113 4.057 4.170 -0.000 0.000 0.252 1053 I C 1.485 177.426 176.117 -0.293 0.000 1.142 1053 I CA 1.096 62.202 61.300 -0.324 0.000 1.451 1053 I CB -0.080 37.693 38.000 -0.379 0.000 1.093 1053 I HN 0.181 nan 8.210 nan 0.000 0.430 1054 T N 0.449 114.837 114.554 -0.277 0.000 2.812 1054 T HA -0.169 4.181 4.350 -0.000 0.000 0.264 1054 T C 1.738 176.323 174.700 -0.191 0.000 1.042 1054 T CA 1.512 63.481 62.100 -0.220 0.000 1.140 1054 T CB -0.224 68.564 68.868 -0.134 0.000 0.870 1054 T HN 0.552 nan 8.240 nan 0.000 0.445 1055 E N 0.619 120.727 120.200 -0.154 0.000 2.204 1055 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 1055 E C 1.961 178.473 176.600 -0.146 0.000 0.989 1055 E CA 1.239 57.567 56.400 -0.119 0.000 0.824 1055 E CB -0.327 29.317 29.700 -0.093 0.000 0.756 1055 E HN 0.644 nan 8.360 nan 0.000 0.477 1056 H N -0.320 118.569 119.070 -0.302 0.000 2.307 1056 H HA -0.121 4.435 4.556 -0.000 0.000 0.303 1056 H C 1.289 176.368 175.328 -0.414 0.000 1.073 1056 H CA 2.000 57.820 56.048 -0.381 0.000 1.338 1056 H CB -0.270 29.172 29.762 -0.533 0.000 1.389 1056 H HN 0.158 nan 8.280 nan 0.000 0.503 1057 Y N -0.118 119.939 120.300 -0.406 0.000 2.352 1057 Y HA -0.070 4.480 4.550 -0.000 0.000 0.292 1057 Y C 2.390 177.961 175.900 -0.548 0.000 1.136 1057 Y CA 1.002 58.720 58.100 -0.636 0.000 1.227 1057 Y CB -0.298 37.526 38.460 -1.059 0.000 0.991 1057 Y HN 0.287 nan 8.280 nan 0.000 0.545 1058 I N -0.545 119.886 120.570 -0.231 0.000 2.333 1058 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 1058 I C 2.471 178.585 176.117 -0.005 0.000 1.106 1058 I CA 1.118 62.443 61.300 0.041 0.000 1.411 1058 I CB -0.348 37.696 38.000 0.074 0.000 1.082 1058 I HN 0.265 nan 8.210 nan 0.000 0.420 1059 N N 1.536 120.169 118.700 -0.111 0.000 2.142 1059 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 1059 N C 2.053 177.486 175.510 -0.129 0.000 1.023 1059 N CA 1.630 54.611 53.050 -0.116 0.000 0.852 1059 N CB 0.090 38.486 38.487 -0.151 0.000 0.998 1059 N HN 0.422 nan 8.380 nan 0.000 0.424 1060 I N -1.269 119.167 120.570 -0.223 0.000 3.059 1060 I HA 0.089 4.259 4.170 -0.000 0.000 0.270 1060 I C -0.097 175.993 176.117 -0.043 0.000 1.238 1060 I CA 0.413 61.608 61.300 -0.175 0.000 1.478 1060 I CB -0.104 37.709 38.000 -0.313 0.000 1.097 1060 I HN -0.177 nan 8.210 nan 0.000 0.455 1061 T N 5.120 119.690 114.554 0.027 0.000 2.767 1061 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 1061 T C -2.314 172.444 174.700 0.096 0.000 0.963 1061 T CA -1.098 61.069 62.100 0.112 0.000 1.019 1061 T CB 1.077 70.109 68.868 0.274 0.000 0.923 1061 T HN 0.158 nan 8.240 nan 0.000 0.468 1062 P HA 0.206 nan 4.420 nan 0.000 0.272 1062 P C 0.769 178.104 177.300 0.059 0.000 1.230 1062 P CA -0.308 62.822 63.100 0.050 0.000 0.788 1062 P CB 1.193 32.913 31.700 0.033 0.000 0.949 1063 E N 1.520 121.749 120.200 0.047 0.000 2.086 1063 E HA -0.300 4.050 4.350 -0.000 0.000 0.205 1063 E C 1.538 178.156 176.600 0.029 0.000 1.027 1063 E CA 2.372 58.797 56.400 0.042 0.000 0.830 1063 E CB -0.526 29.193 29.700 0.032 0.000 0.751 1063 E HN 0.668 nan 8.360 nan 0.000 0.456 1064 N N 0.156 118.869 118.700 0.021 0.000 2.520 1064 N HA -0.123 4.616 4.740 -0.000 0.000 0.185 1064 N C 1.180 176.693 175.510 0.005 0.000 1.068 1064 N CA 0.796 53.851 53.050 0.009 0.000 0.911 1064 N CB 0.241 38.732 38.487 0.007 0.000 0.961 1064 N HN -0.086 nan 8.380 nan 0.000 0.446 1065 K N 0.116 120.527 120.400 0.017 0.000 2.358 1065 K HA 0.284 4.604 4.320 -0.000 0.000 0.200 1065 K C -0.242 176.354 176.600 -0.007 0.000 1.030 1065 K CA -0.108 56.189 56.287 0.016 0.000 1.097 1065 K CB 0.737 33.262 32.500 0.043 0.000 0.862 1065 K HN 0.341 nan 8.250 nan 0.000 0.534 1066 I N 1.821 122.373 120.570 -0.029 0.000 2.330 1066 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 1066 I C 0.092 176.124 176.117 -0.142 0.000 1.001 1066 I CA -0.358 60.854 61.300 -0.147 0.000 1.193 1066 I CB 1.174 39.134 38.000 -0.067 0.000 1.345 1066 I HN -0.129 nan 8.210 nan 0.000 0.461 1067 E N 3.588 123.663 120.200 -0.209 0.000 2.249 1067 E HA 0.579 4.929 4.350 -0.000 0.000 0.263 1067 E C -0.985 175.489 176.600 -0.209 0.000 0.950 1067 E CA -0.749 55.558 56.400 -0.155 0.000 0.827 1067 E CB 2.458 32.084 29.700 -0.123 0.000 1.220 1067 E HN 0.459 nan 8.360 nan 0.000 0.411 1068 S N 1.478 117.049 115.700 -0.214 0.000 2.614 1068 S HA 0.433 4.903 4.470 -0.000 0.000 0.288 1068 S C -1.494 172.966 174.600 -0.233 0.000 1.137 1068 S CA -0.770 57.188 58.200 -0.402 0.000 0.992 1068 S CB 0.504 63.447 63.200 -0.428 0.000 1.026 1068 S HN 0.454 nan 8.310 nan 0.000 0.486 1069 N N 3.713 122.291 118.700 -0.203 0.000 2.371 1069 N HA 0.386 5.126 4.740 -0.000 0.000 0.291 1069 N C -1.843 173.701 175.510 0.056 0.000 1.053 1069 N CA -0.620 52.441 53.050 0.019 0.000 0.870 1069 N CB 1.820 40.395 38.487 0.146 0.000 1.503 1069 N HN 0.576 nan 8.380 nan 0.000 0.485 1070 N N 2.029 120.778 118.700 0.081 0.000 2.424 1070 N HA 0.394 5.134 4.740 -0.000 0.000 0.271 1070 N C -1.031 174.522 175.510 0.071 0.000 0.985 1070 N CA -0.216 52.814 53.050 -0.034 0.000 0.921 1070 N CB 1.120 39.594 38.487 -0.020 0.000 1.149 1070 N HN 0.509 nan 8.380 nan 0.000 0.492 1071 Y N -0.448 119.668 120.300 -0.307 0.000 2.638 1071 Y HA 0.675 5.225 4.550 -0.000 0.000 0.335 1071 Y C -1.735 174.025 175.900 -0.233 0.000 1.155 1071 Y CA -1.513 56.358 58.100 -0.381 0.000 1.046 1071 Y CB 0.915 38.866 38.460 -0.849 0.000 1.303 1071 Y HN 0.236 nan 8.280 nan 0.000 0.460 1072 L N 2.866 124.071 121.223 -0.031 0.000 2.325 1072 L HA 0.593 4.933 4.340 -0.000 0.000 0.281 1072 L C -1.488 175.368 176.870 -0.023 0.000 1.004 1072 L CA -0.335 54.532 54.840 0.044 0.000 0.823 1072 L CB 1.178 43.320 42.059 0.138 0.000 1.236 1072 L HN 0.693 nan 8.230 nan 0.000 0.415 1073 D N 6.129 126.515 120.400 -0.022 0.000 2.317 1073 D HA 0.411 5.051 4.640 -0.000 0.000 0.234 1073 D C -0.475 175.794 176.300 -0.052 0.000 1.112 1073 D CA 0.370 54.353 54.000 -0.027 0.000 0.840 1073 D CB 1.363 42.159 40.800 -0.007 0.000 1.078 1073 D HN 0.433 nan 8.370 nan 0.000 0.486 1074 I N 1.765 122.266 120.570 -0.115 0.000 2.359 1074 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 1074 I C 0.034 176.029 176.117 -0.205 0.000 1.018 1074 I CA -0.417 60.772 61.300 -0.185 0.000 1.173 1074 I CB 1.122 39.018 38.000 -0.174 0.000 1.326 1074 I HN -0.021 nan 8.210 nan 0.000 0.462 1075 S N 7.166 122.734 115.700 -0.221 0.000 2.442 1075 S HA 0.554 5.024 4.470 -0.000 0.000 0.297 1075 S C -0.152 174.344 174.600 -0.174 0.000 1.131 1075 S CA -0.605 57.501 58.200 -0.157 0.000 1.092 1075 S CB 1.100 64.234 63.200 -0.110 0.000 0.998 1075 S HN 0.406 nan 8.310 nan 0.000 0.478 1076 L N 4.447 125.606 121.223 -0.107 0.000 2.287 1076 L HA 0.447 4.787 4.340 -0.000 0.000 0.280 1076 L C -0.614 176.128 176.870 -0.213 0.000 1.055 1076 L CA -0.314 54.402 54.840 -0.207 0.000 0.863 1076 L CB 0.093 42.042 42.059 -0.183 0.000 1.245 1076 L HN 0.557 nan 8.230 nan 0.000 0.432 1077 I N 2.986 123.428 120.570 -0.214 0.000 2.322 1077 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 1077 I C -0.051 175.966 176.117 -0.167 0.000 1.060 1077 I CA -0.047 61.196 61.300 -0.094 0.000 1.309 1077 I CB 0.191 38.158 38.000 -0.054 0.000 1.415 1077 I HN 0.296 nan 8.210 nan 0.000 0.492 1078 F N 7.465 127.428 119.950 0.021 0.000 2.378 1078 F HA 0.334 4.861 4.527 -0.000 0.000 0.325 1078 F C -1.350 174.461 175.800 0.018 0.000 1.097 1078 F CA -1.878 56.134 58.000 0.020 0.000 1.079 1078 F CB 0.430 39.449 39.000 0.032 0.000 1.240 1078 F HN 0.321 nan 8.300 nan 0.000 0.519 1079 P HA -0.040 nan 4.420 nan 0.000 0.239 1079 P C -0.429 176.938 177.300 0.111 0.000 1.184 1079 P CA 1.036 64.209 63.100 0.123 0.000 0.760 1079 P CB 0.011 31.770 31.700 0.097 0.000 0.884 1080 D N -0.549 119.937 120.400 0.144 0.000 2.336 1080 D HA 0.092 4.732 4.640 -0.000 0.000 0.228 1080 D C 0.527 176.878 176.300 0.085 0.000 1.120 1080 D CA -0.099 53.951 54.000 0.083 0.000 0.839 1080 D CB -0.195 40.628 40.800 0.039 0.000 0.932 1080 D HN -0.037 nan 8.370 nan 0.000 0.509 1081 K N -0.723 119.741 120.400 0.106 0.000 3.495 1081 K HA -0.194 4.126 4.320 -0.000 0.000 0.315 1081 K C -0.343 176.327 176.600 0.117 0.000 1.301 1081 K CA 0.511 56.853 56.287 0.091 0.000 0.985 1081 K CB -1.303 31.230 32.500 0.055 0.000 1.244 1081 K HN 0.347 nan 8.250 nan 0.000 0.433 1082 N N 0.877 119.678 118.700 0.169 0.000 2.518 1082 N HA 0.275 5.015 4.740 -0.000 0.000 0.283 1082 N C -0.538 175.169 175.510 0.329 0.000 1.119 1082 N CA -0.061 53.117 53.050 0.212 0.000 0.983 1082 N CB 1.557 40.143 38.487 0.164 0.000 1.139 1082 N HN -0.157 nan 8.380 nan 0.000 0.465 1083 V N 2.572 122.660 119.914 0.289 0.000 2.604 1083 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 1083 V C -1.045 175.226 176.094 0.294 0.000 1.043 1083 V CA -0.735 61.719 62.300 0.258 0.000 0.888 1083 V CB 1.509 33.406 31.823 0.124 0.000 0.995 1083 V HN 0.553 nan 8.190 nan 0.000 0.429 1084 Y N 5.083 125.431 120.300 0.081 0.000 2.464 1084 Y HA 0.561 5.111 4.550 -0.000 0.000 0.326 1084 Y C 0.041 175.883 175.900 -0.097 0.000 0.969 1084 Y CA -0.679 57.361 58.100 -0.100 0.000 1.270 1084 Y CB 0.822 39.210 38.460 -0.119 0.000 1.103 1084 Y HN 0.622 nan 8.280 nan 0.000 0.491 1085 R N 5.400 125.703 120.500 -0.329 0.000 2.255 1085 R HA 0.666 5.005 4.340 -0.000 0.000 0.326 1085 R C -1.827 174.226 176.300 -0.413 0.000 0.986 1085 R CA -0.517 55.410 56.100 -0.287 0.000 0.847 1085 R CB 0.913 31.129 30.300 -0.139 0.000 1.111 1085 R HN 0.527 nan 8.270 nan 0.000 0.452 1086 V N 3.298 123.003 119.914 -0.348 0.000 2.417 1086 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 1086 V C -0.294 175.673 176.094 -0.212 0.000 1.024 1086 V CA -0.478 61.635 62.300 -0.312 0.000 0.861 1086 V CB 1.674 33.312 31.823 -0.309 0.000 0.985 1086 V HN 0.767 nan 8.190 nan 0.000 0.436 1087 S N 5.720 121.321 115.700 -0.165 0.000 2.478 1087 S HA 0.731 5.201 4.470 -0.000 0.000 0.312 1087 S C -0.841 173.645 174.600 -0.189 0.000 1.094 1087 S CA -0.533 57.560 58.200 -0.178 0.000 1.081 1087 S CB 0.597 63.686 63.200 -0.185 0.000 1.007 1087 S HN 0.570 nan 8.310 nan 0.000 0.475 1088 L N 5.475 126.555 121.223 -0.238 0.000 2.296 1088 L HA 0.509 4.848 4.340 -0.000 0.000 0.286 1088 L C -0.214 176.529 176.870 -0.212 0.000 1.023 1088 L CA -0.399 54.358 54.840 -0.137 0.000 0.812 1088 L CB 1.183 43.170 42.059 -0.119 0.000 1.223 1088 L HN 0.742 nan 8.230 nan 0.000 0.421 1089 F N -0.014 119.960 119.950 0.040 0.000 2.622 1089 F HA 0.122 4.649 4.527 -0.000 0.000 0.288 1089 F C 1.415 177.255 175.800 0.067 0.000 1.120 1089 F CA -0.158 57.877 58.000 0.059 0.000 1.423 1089 F CB 0.290 39.288 39.000 -0.003 0.000 1.127 1089 F HN 0.504 nan 8.300 nan 0.000 0.588 1090 N N 1.478 120.305 118.700 0.211 0.000 2.497 1090 N HA -0.054 4.686 4.740 -0.000 0.000 0.271 1090 N C 1.115 176.704 175.510 0.131 0.000 1.142 1090 N CA -0.068 53.071 53.050 0.149 0.000 0.965 1090 N CB 0.990 39.547 38.487 0.117 0.000 1.077 1090 N HN 0.279 nan 8.380 nan 0.000 0.462 1091 Q N 2.655 122.528 119.800 0.121 0.000 2.096 1091 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 1091 Q C 0.984 177.040 176.000 0.093 0.000 0.982 1091 Q CA 1.696 57.567 55.803 0.113 0.000 0.850 1091 Q CB 0.185 28.983 28.738 0.099 0.000 0.901 1091 Q HN 0.712 nan 8.270 nan 0.000 0.422 1092 E N -0.084 120.167 120.200 0.086 0.000 2.072 1092 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 1092 E C 2.131 178.790 176.600 0.097 0.000 0.985 1092 E CA 1.042 57.489 56.400 0.079 0.000 0.801 1092 E CB 0.007 29.750 29.700 0.071 0.000 0.750 1092 E HN 0.442 nan 8.360 nan 0.000 0.452 1093 Q N 0.271 120.137 119.800 0.110 0.000 2.167 1093 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 1093 Q C 2.205 178.303 176.000 0.163 0.000 0.970 1093 Q CA 0.877 56.762 55.803 0.137 0.000 0.855 1093 Q CB 0.018 28.827 28.738 0.118 0.000 0.911 1093 Q HN 0.342 nan 8.270 nan 0.000 0.438 1094 I N -0.036 120.610 120.570 0.127 0.000 2.233 1094 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 1094 I C 2.319 178.510 176.117 0.123 0.000 1.093 1094 I CA 1.129 62.503 61.300 0.124 0.000 1.380 1094 I CB -0.495 37.562 38.000 0.094 0.000 1.067 1094 I HN 0.247 nan 8.210 nan 0.000 0.413 1095 G N 0.155 108.997 108.800 0.069 0.000 2.408 1095 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 1095 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 1095 G C 1.534 176.473 174.900 0.065 0.000 1.150 1095 G CA 0.518 45.638 45.100 0.033 0.000 0.776 1095 G HN 0.384 nan 8.290 nan 0.000 0.542 1096 E N -0.647 119.619 120.200 0.111 0.000 2.106 1096 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 1096 E C 1.979 178.687 176.600 0.180 0.000 0.984 1096 E CA 0.430 56.900 56.400 0.116 0.000 0.806 1096 E CB -0.166 29.613 29.700 0.131 0.000 0.750 1096 E HN 0.458 nan 8.360 nan 0.000 0.458 1097 F N 1.273 121.291 119.950 0.113 0.000 2.113 1097 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 1097 F C 1.894 177.803 175.800 0.180 0.000 1.103 1097 F CA 1.322 59.440 58.000 0.196 0.000 1.248 1097 F CB -0.104 38.978 39.000 0.136 0.000 0.999 1097 F HN -0.101 nan 8.300 nan 0.000 0.475 1098 I N 0.158 120.760 120.570 0.054 0.000 2.226 1098 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 1098 I C 2.497 178.543 176.117 -0.119 0.000 1.100 1098 I CA 1.835 63.070 61.300 -0.108 0.000 1.374 1098 I CB -0.962 37.001 38.000 -0.061 0.000 1.057 1098 I HN 0.319 nan 8.210 nan 0.000 0.413 1099 T N -1.249 113.262 114.554 -0.071 0.000 2.821 1099 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 1099 T C 1.891 176.506 174.700 -0.141 0.000 1.046 1099 T CA 1.118 63.167 62.100 -0.085 0.000 1.139 1099 T CB -0.221 68.613 68.868 -0.058 0.000 0.871 1099 T HN 0.285 nan 8.240 nan 0.000 0.454 1100 K N 0.065 120.358 120.400 -0.177 0.000 2.044 1100 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 1100 K C 1.547 177.817 176.600 -0.550 0.000 1.049 1100 K CA 0.858 56.934 56.287 -0.352 0.000 0.945 1100 K CB -0.213 32.047 32.500 -0.402 0.000 0.724 1100 K HN 0.385 nan 8.250 nan 0.000 0.440 1101 F N 0.962 120.682 119.950 -0.383 0.000 2.802 1101 F HA 0.050 4.577 4.527 -0.000 0.000 0.300 1101 F C 2.052 177.682 175.800 -0.284 0.000 1.168 1101 F CA 0.295 58.048 58.000 -0.412 0.000 1.433 1101 F CB 0.298 38.884 39.000 -0.690 0.000 1.115 1101 F HN -0.011 nan 8.300 nan 0.000 0.582 1102 S N -0.502 115.116 115.700 -0.137 0.000 2.489 1102 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 1102 S C 1.589 176.138 174.600 -0.084 0.000 0.995 1102 S CA 0.686 58.856 58.200 -0.050 0.000 0.934 1102 S CB -0.086 63.097 63.200 -0.029 0.000 0.771 1102 S HN 0.323 nan 8.310 nan 0.000 0.522 1103 K N 1.117 121.424 120.400 -0.154 0.000 2.455 1103 K HA 0.363 4.683 4.320 -0.000 0.000 0.206 1103 K C -0.069 176.432 176.600 -0.164 0.000 1.027 1103 K CA -0.229 55.962 56.287 -0.160 0.000 1.113 1103 K CB 0.873 33.267 32.500 -0.177 0.000 0.850 1103 K HN 0.183 nan 8.250 nan 0.000 0.503 1104 A N 1.579 124.315 122.820 -0.140 0.000 2.354 1104 A HA 0.383 4.703 4.320 -0.000 0.000 0.269 1104 A C 0.383 177.955 177.584 -0.021 0.000 1.109 1104 A CA -0.354 51.625 52.037 -0.096 0.000 0.800 1104 A CB 0.494 19.501 19.000 0.013 0.000 1.045 1104 A HN 0.237 nan 8.150 nan 0.000 0.489 1105 S N 1.590 117.281 115.700 -0.015 0.000 2.718 1105 S HA 0.791 5.261 4.470 -0.000 0.000 0.300 1105 S C 0.596 175.217 174.600 0.035 0.000 1.117 1105 S CA 0.237 58.440 58.200 0.005 0.000 1.002 1105 S CB 0.864 64.056 63.200 -0.012 0.000 1.092 1105 S HN 2.635 nan 8.310 nan 0.000 0.542 1106 S N 1.014 116.735 115.700 0.036 0.000 3.469 1106 S HA -0.305 4.165 4.470 -0.000 0.000 0.628 1106 S C 0.287 174.927 174.600 0.066 0.000 2.687 1106 S CA 0.783 59.010 58.200 0.045 0.000 3.829 1106 S CB -2.115 61.109 63.200 0.041 0.000 0.258 1106 S HN 1.797 nan 8.310 nan 0.000 1.222 1107 N N 1.551 120.294 118.700 0.071 0.000 2.451 1107 N HA 0.259 4.999 4.740 -0.000 0.000 0.264 1107 N C 0.102 175.684 175.510 0.120 0.000 1.167 1107 N CA 0.441 53.542 53.050 0.085 0.000 0.898 1107 N CB -0.115 38.409 38.487 0.062 0.000 1.176 1107 N HN 0.543 nan 8.380 nan 0.000 0.507 1108 D N 0.898 121.387 120.400 0.148 0.000 2.221 1108 D HA -0.050 4.590 4.640 -0.000 0.000 0.204 1108 D C 1.686 178.170 176.300 0.306 0.000 0.982 1108 D CA 0.885 55.019 54.000 0.222 0.000 0.857 1108 D CB 0.172 41.098 40.800 0.211 0.000 0.934 1108 D HN 0.457 nan 8.370 nan 0.000 0.475 1109 I N -0.150 120.574 120.570 0.255 0.000 2.286 1109 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 1109 I C 2.246 178.462 176.117 0.165 0.000 1.104 1109 I CA 0.615 62.016 61.300 0.169 0.000 1.397 1109 I CB -0.222 37.902 38.000 0.206 0.000 1.072 1109 I HN -0.125 nan 8.210 nan 0.000 0.417 1110 S N 0.799 116.579 115.700 0.133 0.000 2.370 1110 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 1110 S C 2.087 176.745 174.600 0.096 0.000 1.033 1110 S CA 1.393 59.641 58.200 0.081 0.000 1.011 1110 S CB -0.289 62.934 63.200 0.038 0.000 0.852 1110 S HN 0.378 nan 8.310 nan 0.000 0.457 1111 R N -0.762 119.816 120.500 0.130 0.000 2.148 1111 R HA -0.013 4.327 4.340 -0.000 0.000 0.223 1111 R C 2.050 178.455 176.300 0.175 0.000 1.088 1111 R CA 1.008 57.189 56.100 0.134 0.000 0.985 1111 R CB -0.254 30.131 30.300 0.142 0.000 0.880 1111 R HN 0.470 nan 8.270 nan 0.000 0.451 1112 Y N 0.977 121.316 120.300 0.064 0.000 2.314 1112 Y HA 0.005 4.555 4.550 -0.000 0.000 0.294 1112 Y C 1.800 177.713 175.900 0.021 0.000 1.119 1112 Y CA 0.905 59.032 58.100 0.045 0.000 1.179 1112 Y CB 0.038 38.462 38.460 -0.061 0.000 1.025 1112 Y HN -0.129 nan 8.280 nan 0.000 0.541 1113 I N -0.975 119.624 120.570 0.048 0.000 2.286 1113 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 1113 I C 2.006 178.145 176.117 0.037 0.000 1.115 1113 I CA 1.190 62.485 61.300 -0.010 0.000 1.392 1113 I CB -0.393 37.646 38.000 0.065 0.000 1.065 1113 I HN 0.041 nan 8.210 nan 0.000 0.418 1114 V N 0.280 120.221 119.914 0.045 0.000 2.719 1114 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 1114 V C 2.440 178.529 176.094 -0.009 0.000 1.065 1114 V CA 1.773 64.085 62.300 0.020 0.000 1.086 1114 V CB -0.533 31.265 31.823 -0.041 0.000 0.700 1114 V HN 0.579 nan 8.190 nan 0.000 0.467 1115 S N -0.546 115.126 115.700 -0.048 0.000 2.489 1115 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 1115 S C 0.768 175.298 174.600 -0.118 0.000 0.995 1115 S CA 0.093 58.256 58.200 -0.062 0.000 0.934 1115 S CB -0.558 62.624 63.200 -0.031 0.000 0.771 1115 S HN 0.449 nan 8.310 nan 0.000 0.522 1116 L N 2.698 123.805 121.223 -0.194 0.000 2.455 1116 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 1116 L C -0.069 176.750 176.870 -0.086 0.000 1.174 1116 L CA 0.074 54.790 54.840 -0.206 0.000 0.869 1116 L CB 0.358 42.243 42.059 -0.290 0.000 1.130 1116 L HN 0.281 nan 8.230 nan 0.000 0.474 1117 D N 4.665 125.024 120.400 -0.068 0.000 2.168 1117 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 1117 D C -2.146 174.136 176.300 -0.029 0.000 1.050 1117 D CA -1.042 52.940 54.000 -0.029 0.000 0.857 1117 D CB 1.823 42.614 40.800 -0.015 0.000 1.169 1117 D HN 0.305 nan 8.370 nan 0.000 0.453 1118 P HA 0.124 nan 4.420 nan 0.000 0.274 1118 P C -0.484 176.809 177.300 -0.012 0.000 1.231 1118 P CA -0.191 62.898 63.100 -0.019 0.000 0.790 1118 P CB 1.759 33.450 31.700 -0.015 0.000 0.951 1119 S N -0.347 115.346 115.700 -0.012 0.000 2.930 1119 S HA 0.246 4.716 4.470 -0.000 0.000 0.306 1119 S C -0.032 174.552 174.600 -0.027 0.000 1.238 1119 S CA -0.062 58.130 58.200 -0.013 0.000 1.000 1119 S CB 0.034 63.233 63.200 -0.003 0.000 1.342 1119 S HN 0.486 nan 8.310 nan 0.000 0.575 1120 D N 0.437 120.817 120.400 -0.034 0.000 2.289 1120 D HA 0.098 4.738 4.640 -0.000 0.000 0.207 1120 D C 0.715 176.968 176.300 -0.079 0.000 0.966 1120 D CA 0.827 54.783 54.000 -0.072 0.000 0.868 1120 D CB -0.167 40.592 40.800 -0.068 0.000 0.943 1120 D HN 0.382 nan 8.370 nan 0.000 0.514 1121 D N -0.233 120.167 120.400 0.001 0.000 2.389 1121 D HA 0.184 4.824 4.640 -0.000 0.000 0.206 1121 D C 0.162 176.578 176.300 0.194 0.000 1.055 1121 D CA -0.064 53.988 54.000 0.087 0.000 0.856 1121 D CB 1.441 42.291 40.800 0.085 0.000 0.957 1121 D HN 0.276 nan 8.370 nan 0.000 0.509 1122 I N 0.984 121.623 120.570 0.115 0.000 2.468 1122 I HA 0.206 4.375 4.170 -0.000 0.000 0.285 1122 I C -1.259 174.900 176.117 0.069 0.000 1.039 1122 I CA -0.583 60.778 61.300 0.102 0.000 1.074 1122 I CB 2.075 40.083 38.000 0.014 0.000 1.228 1122 I HN -0.329 nan 8.210 nan 0.000 0.436 1123 E N 8.317 128.588 120.200 0.118 0.000 2.145 1123 E HA 0.471 4.820 4.350 -0.000 0.000 0.270 1123 E C -1.395 175.182 176.600 -0.038 0.000 0.906 1123 E CA -0.694 55.741 56.400 0.059 0.000 0.761 1123 E CB 1.461 31.266 29.700 0.174 0.000 1.116 1123 E HN 0.611 nan 8.360 nan 0.000 0.408 1124 I N 4.935 125.455 120.570 -0.082 0.000 2.330 1124 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 1124 I C -0.545 175.481 176.117 -0.151 0.000 1.001 1124 I CA -0.885 60.302 61.300 -0.189 0.000 1.193 1124 I CB 1.603 39.485 38.000 -0.196 0.000 1.345 1124 I HN 0.265 nan 8.210 nan 0.000 0.461 1125 V N 6.619 126.409 119.914 -0.207 0.000 2.667 1125 V HA 0.363 4.483 4.120 -0.000 0.000 0.308 1125 V C -1.111 174.931 176.094 -0.086 0.000 1.048 1125 V CA -0.733 61.514 62.300 -0.088 0.000 0.928 1125 V CB 2.263 34.056 31.823 -0.052 0.000 1.004 1125 V HN 0.406 nan 8.190 nan 0.000 0.444 1126 Y N 3.345 123.637 120.300 -0.014 0.000 2.338 1126 Y HA 0.454 5.004 4.550 -0.000 0.000 0.328 1126 Y C 0.220 176.154 175.900 0.058 0.000 0.965 1126 Y CA -1.349 56.801 58.100 0.084 0.000 1.208 1126 Y CB 1.579 40.117 38.460 0.131 0.000 1.132 1126 Y HN 0.505 nan 8.280 nan 0.000 0.469 1127 K N 5.329 125.939 120.400 0.349 0.000 2.257 1127 K HA 0.301 4.621 4.320 -0.000 0.000 0.270 1127 K C -0.391 176.319 176.600 0.183 0.000 1.098 1127 K CA -0.330 56.076 56.287 0.200 0.000 0.943 1127 K CB 0.459 33.039 32.500 0.133 0.000 1.316 1127 K HN 0.653 nan 8.250 nan 0.000 0.447 1131 S N -0.022 115.685 115.700 0.012 0.000 2.452 1131 S HA 0.816 5.286 4.470 -0.000 0.000 0.284 1131 S C 0.155 174.761 174.600 0.009 0.000 1.171 1131 S CA -0.291 57.913 58.200 0.006 0.000 1.064 1131 S CB 2.083 65.283 63.200 -0.001 0.000 0.967 1131 S HN 1.608 nan 8.310 nan 0.000 0.484 1132 G N 2.663 111.465 108.800 0.004 0.000 2.174 1132 G HA2 0.260 4.220 3.960 -0.000 0.000 0.312 1132 G HA3 0.260 4.220 3.960 -0.000 0.000 0.312 1132 G C -1.248 173.641 174.900 -0.017 0.000 1.663 1132 G CA -1.112 43.987 45.100 -0.002 0.000 0.920 1132 G HN 0.644 nan 8.290 nan 0.000 0.664 1133 K N 0.594 120.978 120.400 -0.027 0.000 2.326 1133 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 1133 K C -0.678 175.878 176.600 -0.073 0.000 1.018 1133 K CA -0.382 55.880 56.287 -0.043 0.000 0.962 1133 K CB 1.778 34.253 32.500 -0.041 0.000 0.953 1133 K HN 0.328 nan 8.250 nan 0.000 0.475 1134 L N 4.452 125.636 121.223 -0.064 0.000 2.439 1134 L HA 0.500 4.840 4.340 -0.000 0.000 0.270 1134 L C -1.428 175.405 176.870 -0.062 0.000 0.972 1134 L CA -0.441 54.353 54.840 -0.076 0.000 0.836 1134 L CB 1.479 43.506 42.059 -0.052 0.000 1.255 1134 L HN 0.700 nan 8.230 nan 0.000 0.404 1135 I N 3.536 124.059 120.570 -0.078 0.000 2.498 1135 I HA 0.772 4.941 4.170 -0.000 0.000 0.290 1135 I C -0.317 175.781 176.117 -0.032 0.000 1.032 1135 I CA -0.385 60.885 61.300 -0.049 0.000 1.073 1135 I CB 1.885 39.850 38.000 -0.058 0.000 1.251 1135 I HN 0.752 nan 8.210 nan 0.000 0.426 1136 G N 7.974 116.775 108.800 0.002 0.000 2.468 1136 G HA2 0.540 4.500 3.960 -0.000 0.000 0.315 1136 G HA3 0.540 4.500 3.960 -0.000 0.000 0.315 1136 G C -0.638 174.302 174.900 0.067 0.000 1.203 1136 G CA -0.424 44.692 45.100 0.026 0.000 0.962 1136 G HN 0.580 nan 8.290 nan 0.000 0.476 1137 I N 2.805 123.441 120.570 0.110 0.000 2.317 1137 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 1137 I C 0.307 176.531 176.117 0.177 0.000 1.119 1137 I CA -0.462 60.949 61.300 0.185 0.000 1.228 1137 I CB 1.055 39.236 38.000 0.301 0.000 1.476 1137 I HN 0.447 nan 8.210 nan 0.000 0.514 1138 D N 3.343 123.810 120.400 0.112 0.000 2.350 1138 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 1138 D C 1.462 177.786 176.300 0.039 0.000 0.968 1138 D CA 0.785 54.830 54.000 0.074 0.000 0.894 1138 D CB 0.144 40.970 40.800 0.044 0.000 0.909 1138 D HN 0.623 nan 8.370 nan 0.000 0.520 1139 N N -0.876 117.843 118.700 0.033 0.000 2.521 1139 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 1139 N C 0.922 176.239 175.510 -0.322 0.000 1.146 1139 N CA 0.246 53.223 53.050 -0.121 0.000 0.893 1139 N CB -0.214 38.205 38.487 -0.112 0.000 0.975 1139 N HN 0.343 nan 8.380 nan 0.000 0.451 1140 W N -0.509 120.763 121.300 -0.047 0.000 2.355 1140 W HA 0.527 5.187 4.660 -0.000 0.000 0.303 1140 W C 0.467 176.953 176.519 -0.054 0.000 0.939 1140 W CA 0.105 57.361 57.345 -0.148 0.000 1.377 1140 W CB 0.656 30.030 29.460 -0.144 0.000 1.048 1140 W HN 0.082 nan 8.180 nan 0.000 0.542 1141 A N 1.379 124.320 122.820 0.202 0.000 2.930 1141 A HA -0.220 4.100 4.320 -0.000 0.000 0.273 1141 A C -0.146 177.567 177.584 0.214 0.000 1.435 1141 A CA 1.404 53.549 52.037 0.181 0.000 0.780 1141 A CB -2.670 16.429 19.000 0.165 0.000 1.034 1141 A HN 0.594 nan 8.150 nan 0.000 0.562 1142 I N -3.341 117.348 120.570 0.198 0.000 2.828 1142 I HA 0.940 5.110 4.170 -0.000 0.000 0.302 1142 I C -0.046 176.085 176.117 0.022 0.000 1.101 1142 I CA -0.284 61.057 61.300 0.068 0.000 1.031 1142 I CB 2.655 40.682 38.000 0.045 0.000 1.231 1142 I HN 0.537 nan 8.210 nan 0.000 0.427 1143 T N 2.160 116.670 114.554 -0.074 0.000 2.841 1143 T HA 0.682 5.032 4.350 -0.000 0.000 0.285 1143 T C -0.583 174.027 174.700 -0.151 0.000 0.991 1143 T CA -0.456 61.600 62.100 -0.074 0.000 0.966 1143 T CB 1.428 70.261 68.868 -0.057 0.000 0.962 1143 T HN 0.540 nan 8.240 nan 0.000 0.438 1144 I N 2.813 123.284 120.570 -0.164 0.000 2.330 1144 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 1144 I C 0.116 176.026 176.117 -0.344 0.000 1.001 1144 I CA -0.739 60.385 61.300 -0.293 0.000 1.193 1144 I CB 1.450 39.281 38.000 -0.282 0.000 1.345 1144 I HN 0.553 nan 8.210 nan 0.000 0.461 1145 K N 4.427 124.585 120.400 -0.403 0.000 2.221 1145 K HA 0.557 4.877 4.320 -0.000 0.000 0.258 1145 K C -0.889 175.452 176.600 -0.432 0.000 0.944 1145 K CA -0.416 55.678 56.287 -0.323 0.000 0.823 1145 K CB 1.792 34.178 32.500 -0.190 0.000 1.113 1145 K HN 0.493 nan 8.250 nan 0.000 0.431 1146 S N 2.396 117.923 115.700 -0.288 0.000 2.756 1146 S HA 0.382 4.852 4.470 -0.000 0.000 0.303 1146 S C -1.234 173.332 174.600 -0.056 0.000 1.135 1146 S CA -0.572 57.517 58.200 -0.185 0.000 1.066 1146 S CB 0.827 63.948 63.200 -0.131 0.000 1.008 1146 S HN 0.674 nan 8.310 nan 0.000 0.482 1147 T N 1.458 116.007 114.554 -0.008 0.000 2.887 1147 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 1147 T C -0.610 174.123 174.700 0.056 0.000 1.021 1147 T CA -0.871 61.242 62.100 0.021 0.000 1.000 1147 T CB 1.647 70.525 68.868 0.017 0.000 1.034 1147 T HN 0.512 nan 8.240 nan 0.000 0.467 1148 E N 0.621 120.850 120.200 0.049 0.000 2.130 1148 E HA 0.482 4.832 4.350 -0.000 0.000 0.284 1148 E C -0.304 176.330 176.600 0.056 0.000 1.018 1148 E CA -0.217 56.214 56.400 0.051 0.000 0.817 1148 E CB 0.336 30.056 29.700 0.033 0.000 1.078 1148 E HN 0.877 nan 8.360 nan 0.000 0.396 1149 E N 5.650 125.885 120.200 0.057 0.000 2.141 1149 E HA 0.371 4.720 4.350 -0.000 0.000 0.259 1149 E C -0.610 176.022 176.600 0.054 0.000 0.883 1149 E CA -0.533 55.903 56.400 0.060 0.000 0.744 1149 E CB 0.547 30.278 29.700 0.052 0.000 1.150 1149 E HN 0.607 nan 8.360 nan 0.000 0.420 1150 I N 4.070 124.684 120.570 0.074 0.000 2.297 1150 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 1150 I C -2.333 173.836 176.117 0.087 0.000 1.033 1150 I CA -1.883 59.457 61.300 0.067 0.000 1.253 1150 I CB 1.626 39.658 38.000 0.054 0.000 1.396 1150 I HN 0.352 nan 8.210 nan 0.000 0.476 1151 P HA 0.438 nan 4.420 nan 0.000 0.278 1151 P C -0.943 176.387 177.300 0.049 0.000 1.266 1151 P CA -0.499 62.623 63.100 0.036 0.000 0.807 1151 P CB 0.911 32.617 31.700 0.010 0.000 1.094 1152 L N 0.578 121.823 121.223 0.038 0.000 2.386 1152 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 1152 L C -0.403 176.478 176.870 0.019 0.000 0.993 1152 L CA -0.751 54.116 54.840 0.046 0.000 0.819 1152 L CB 2.060 44.163 42.059 0.073 0.000 1.294 1152 L HN 0.120 nan 8.230 nan 0.000 0.414 1161 K N 4.488 124.918 120.400 0.049 0.000 2.297 1161 K HA 0.507 4.827 4.320 -0.000 0.000 0.286 1161 K C -2.411 174.112 176.600 -0.128 0.000 1.053 1161 K CA -1.606 54.640 56.287 -0.067 0.000 0.940 1161 K CB 0.491 32.965 32.500 -0.043 0.000 1.019 1161 K HN 0.405 nan 8.250 nan 0.000 0.475 1162 P HA 0.003 nan 4.420 nan 0.000 0.271 1162 P C -1.044 176.187 177.300 -0.115 0.000 1.233 1162 P CA -0.138 62.821 63.100 -0.234 0.000 0.789 1162 P CB 0.662 32.115 31.700 -0.411 0.000 0.951 1163 K N 1.047 121.406 120.400 -0.068 0.000 2.185 1163 K HA 0.400 4.720 4.320 -0.000 0.000 0.269 1163 K C -0.219 176.443 176.600 0.103 0.000 0.987 1163 K CA -0.775 55.514 56.287 0.004 0.000 0.865 1163 K CB 0.619 33.114 32.500 -0.009 0.000 1.090 1163 K HN 0.293 nan 8.250 nan 0.000 0.450 1164 I N 2.998 123.626 120.570 0.096 0.000 2.406 1164 I HA -0.024 4.146 4.170 -0.000 0.000 0.293 1164 I C 1.025 177.206 176.117 0.107 0.000 1.101 1164 I CA 0.407 61.779 61.300 0.120 0.000 1.334 1164 I CB 0.803 38.844 38.000 0.068 0.000 1.421 1164 I HN 0.686 nan 8.210 nan 0.000 0.513 1165 T N 3.052 117.698 114.554 0.152 0.000 3.067 1165 T HA 0.134 4.484 4.350 -0.000 0.000 0.257 1165 T C 1.712 176.454 174.700 0.069 0.000 1.105 1165 T CA 0.563 62.730 62.100 0.112 0.000 1.104 1165 T CB 0.094 69.055 68.868 0.155 0.000 0.925 1165 T HN 0.942 nan 8.240 nan 0.000 0.498 1166 G N 1.150 109.979 108.800 0.048 0.000 2.179 1166 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.260 1166 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.260 1166 G C 0.934 175.835 174.900 0.002 0.000 0.977 1166 G CA 0.570 45.681 45.100 0.019 0.000 0.641 1166 G HN 0.543 nan 8.290 nan 0.000 0.533 1167 S N 0.912 116.617 115.700 0.008 0.000 2.582 1167 S HA 0.303 4.773 4.470 -0.000 0.000 0.234 1167 S C 0.879 175.446 174.600 -0.054 0.000 0.961 1167 S CA 0.644 58.845 58.200 0.001 0.000 0.953 1167 S CB -0.084 63.140 63.200 0.040 0.000 0.800 1167 S HN 0.731 nan 8.310 nan 0.000 0.471 1168 E N 1.940 122.054 120.200 -0.143 0.000 2.301 1168 E HA 0.191 4.541 4.350 -0.000 0.000 0.275 1168 E C -0.720 175.771 176.600 -0.181 0.000 1.030 1168 E CA -0.735 55.495 56.400 -0.284 0.000 0.852 1168 E CB 0.546 29.895 29.700 -0.585 0.000 1.060 1168 E HN 0.464 nan 8.360 nan 0.000 0.401 1169 R N 3.412 123.808 120.500 -0.173 0.000 2.272 1169 R HA 0.501 4.841 4.340 -0.000 0.000 0.323 1169 R C -0.024 176.187 176.300 -0.149 0.000 1.002 1169 R CA -0.599 55.432 56.100 -0.115 0.000 0.900 1169 R CB 0.012 30.269 30.300 -0.071 0.000 1.151 1169 R HN 0.396 nan 8.270 nan 0.000 0.507 1170 I N 3.076 123.551 120.570 -0.158 0.000 2.575 1170 I HA 0.193 4.363 4.170 -0.000 0.000 0.285 1170 I C 0.058 176.015 176.117 -0.266 0.000 1.085 1170 I CA -0.405 60.740 61.300 -0.259 0.000 1.403 1170 I CB 0.858 38.667 38.000 -0.318 0.000 1.409 1170 I HN 0.491 nan 8.210 nan 0.000 0.557 1171 M N 6.803 126.191 119.600 -0.354 0.000 2.263 1171 M HA 0.435 4.915 4.480 -0.000 0.000 0.295 1171 M C -1.658 174.437 176.300 -0.342 0.000 1.028 1171 M CA -0.274 54.888 55.300 -0.230 0.000 0.921 1171 M CB 1.359 33.888 32.600 -0.119 0.000 1.601 1171 M HN 0.262 nan 8.290 nan 0.000 0.440 1172 Y N 3.525 123.816 120.300 -0.015 0.000 2.341 1172 Y HA 0.693 5.243 4.550 -0.000 0.000 0.337 1172 Y C -0.163 175.730 175.900 -0.012 0.000 1.014 1172 Y CA -0.528 57.575 58.100 0.006 0.000 1.111 1172 Y CB 1.454 39.936 38.460 0.036 0.000 1.194 1172 Y HN 0.470 nan 8.280 nan 0.000 0.462 1173 R N 2.778 123.344 120.500 0.109 0.000 2.468 1173 R HA 0.207 4.547 4.340 -0.000 0.000 0.302 1173 R C -1.812 174.496 176.300 0.013 0.000 1.041 1173 R CA -0.901 55.216 56.100 0.029 0.000 0.899 1173 R CB 1.321 31.596 30.300 -0.041 0.000 1.167 1173 R HN 0.610 nan 8.270 nan 0.000 0.483 1174 Y N 3.590 123.826 120.300 -0.107 0.000 2.404 1174 Y HA 0.253 4.803 4.550 -0.000 0.000 0.344 1174 Y C -0.604 175.146 175.900 -0.250 0.000 0.995 1174 Y CA -0.504 57.500 58.100 -0.160 0.000 1.201 1174 Y CB 0.707 39.112 38.460 -0.092 0.000 1.151 1174 Y HN 0.270 nan 8.280 nan 0.000 0.517 1175 K N 3.926 123.835 120.400 -0.820 0.000 2.323 1175 K HA 0.299 4.619 4.320 -0.000 0.000 0.259 1175 K C -0.674 175.410 176.600 -0.859 0.000 0.947 1175 K CA -0.811 54.971 56.287 -0.841 0.000 0.819 1175 K CB 1.810 33.713 32.500 -0.996 0.000 1.109 1175 K HN 0.581 nan 8.250 nan 0.000 0.429 1176 T N 3.122 117.354 114.554 -0.537 0.000 3.154 1176 T HA 0.214 4.564 4.350 -0.000 0.000 0.381 1176 T C -0.549 174.080 174.700 -0.119 0.000 1.368 1176 T CA -0.722 61.182 62.100 -0.325 0.000 1.155 1176 T CB 0.056 68.802 68.868 -0.203 0.000 1.120 1176 T HN 0.496 nan 8.240 nan 0.000 0.570 1177 R N 3.445 123.863 120.500 -0.136 0.000 2.410 1177 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 1177 R C -1.368 174.834 176.300 -0.163 0.000 1.051 1177 R CA -0.508 55.591 56.100 -0.002 0.000 1.021 1177 R CB 0.659 31.021 30.300 0.104 0.000 1.032 1177 R HN 0.612 nan 8.270 nan 0.000 0.481 1178 Y N 1.258 121.586 120.300 0.046 0.000 2.363 1178 Y HA 0.267 4.817 4.550 -0.000 0.000 0.325 1178 Y C -0.425 175.341 175.900 -0.224 0.000 0.984 1178 Y CA -0.410 57.638 58.100 -0.088 0.000 1.248 1178 Y CB 2.279 40.739 38.460 0.001 0.000 1.116 1178 Y HN 0.512 nan 8.280 nan 0.000 0.470 1179 S N 3.984 119.529 115.700 -0.259 0.000 2.525 1179 S HA 0.615 5.085 4.470 -0.000 0.000 0.290 1179 S C -1.106 173.166 174.600 -0.547 0.000 1.152 1179 S CA -0.577 57.473 58.200 -0.250 0.000 1.072 1179 S CB 0.492 63.629 63.200 -0.105 0.000 1.027 1179 S HN 0.385 nan 8.310 nan 0.000 0.500 1180 F N 1.020 120.955 119.950 -0.025 0.000 2.500 1180 F HA 0.276 4.803 4.527 -0.000 0.000 0.349 1180 F C 0.547 176.305 175.800 -0.070 0.000 1.127 1180 F CA -0.733 57.238 58.000 -0.049 0.000 0.998 1180 F CB 1.218 40.151 39.000 -0.112 0.000 1.237 1180 F HN 0.311 nan 8.300 nan 0.000 0.439 1181 T N 4.895 119.502 114.554 0.088 0.000 2.863 1181 T HA 0.192 4.542 4.350 -0.000 0.000 0.299 1181 T C 1.812 176.555 174.700 0.072 0.000 0.973 1181 T CA -0.184 61.949 62.100 0.053 0.000 0.994 1181 T CB -0.137 68.746 68.868 0.026 0.000 0.961 1181 T HN 0.604 nan 8.240 nan 0.000 0.552 1182 I N 0.939 121.547 120.570 0.064 0.000 2.617 1182 I HA 0.117 4.287 4.170 -0.000 0.000 0.256 1182 I C 0.655 176.803 176.117 0.052 0.000 1.167 1182 I CA 0.194 61.538 61.300 0.073 0.000 1.469 1182 I CB -0.208 37.841 38.000 0.082 0.000 1.098 1182 I HN 0.542 nan 8.210 nan 0.000 0.436 1183 N N -0.660 118.062 118.700 0.037 0.000 3.378 1183 N HA 0.235 4.975 4.740 -0.000 0.000 0.294 1183 N C -0.237 175.286 175.510 0.022 0.000 1.544 1183 N CA -0.967 52.100 53.050 0.027 0.000 0.872 1183 N CB 0.572 39.074 38.487 0.024 0.000 1.670 1183 N HN -0.227 nan 8.380 nan 0.000 0.551 1184 K N -0.943 119.467 120.400 0.017 0.000 2.362 1184 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 1184 K C 0.198 176.809 176.600 0.019 0.000 1.046 1184 K CA 0.990 57.287 56.287 0.015 0.000 0.952 1184 K CB -0.213 32.294 32.500 0.011 0.000 0.753 1184 K HN 0.395 nan 8.250 nan 0.000 0.466 1185 N N -0.585 118.125 118.700 0.016 0.000 2.463 1185 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 1185 N C -0.007 175.511 175.510 0.013 0.000 1.064 1185 N CA 0.304 53.363 53.050 0.015 0.000 0.879 1185 N CB 0.768 39.256 38.487 0.001 0.000 1.148 1185 N HN -0.139 nan 8.380 nan 0.000 0.451 1186 S N 0.264 115.972 115.700 0.012 0.000 2.532 1186 S HA 0.491 4.961 4.470 -0.000 0.000 0.301 1186 S C -0.410 174.197 174.600 0.011 0.000 1.083 1186 S CA -0.731 57.475 58.200 0.011 0.000 1.025 1186 S CB 2.769 65.972 63.200 0.006 0.000 1.056 1186 S HN 0.091 nan 8.310 nan 0.000 0.494 1187 R N 2.170 122.678 120.500 0.013 0.000 2.476 1187 R HA 0.460 4.800 4.340 -0.000 0.000 0.305 1187 R C -1.430 174.871 176.300 0.001 0.000 0.965 1187 R CA -0.578 55.530 56.100 0.014 0.000 0.867 1187 R CB 0.591 30.907 30.300 0.026 0.000 1.176 1187 R HN 0.488 nan 8.270 nan 0.000 0.447 1188 I N 3.855 124.401 120.570 -0.040 0.000 2.331 1188 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 1188 I C -0.455 175.712 176.117 0.084 0.000 0.998 1188 I CA -0.352 60.887 61.300 -0.103 0.000 1.267 1188 I CB 1.437 39.094 38.000 -0.571 0.000 1.386 1188 I HN 0.533 nan 8.210 nan 0.000 0.476 1189 D N 7.562 128.030 120.400 0.112 0.000 2.344 1189 D HA 0.452 5.092 4.640 -0.000 0.000 0.239 1189 D C -0.036 176.417 176.300 0.255 0.000 1.064 1189 D CA -0.092 54.017 54.000 0.183 0.000 0.829 1189 D CB 2.259 43.152 40.800 0.155 0.000 1.129 1189 D HN 0.286 nan 8.370 nan 0.000 0.506 1190 I N 2.363 123.145 120.570 0.353 0.000 2.371 1190 I HA 0.160 4.330 4.170 -0.000 0.000 0.282 1190 I C -0.163 176.232 176.117 0.464 0.000 1.031 1190 I CA -0.202 61.376 61.300 0.463 0.000 1.180 1190 I CB 1.069 39.374 38.000 0.508 0.000 1.336 1190 I HN 0.052 nan 8.210 nan 0.000 0.467 1191 T N 2.823 117.617 114.554 0.399 0.000 2.856 1191 T HA 0.243 4.593 4.350 -0.000 0.000 0.283 1191 T C -0.649 174.103 174.700 0.087 0.000 1.008 1191 T CA -0.588 61.645 62.100 0.221 0.000 0.997 1191 T CB 2.040 70.966 68.868 0.097 0.000 0.992 1191 T HN 0.396 nan 8.240 nan 0.000 0.454 1192 D N 2.354 122.685 120.400 -0.115 0.000 2.427 1192 D HA 0.402 5.042 4.640 -0.000 0.000 0.226 1192 D C -0.765 175.323 176.300 -0.354 0.000 1.076 1192 D CA -0.398 53.294 54.000 -0.512 0.000 0.849 1192 D CB 0.566 41.051 40.800 -0.525 0.000 1.052 1192 D HN 0.179 nan 8.370 nan 0.000 0.515 1193 V N 4.946 124.677 119.914 -0.305 0.000 2.394 1193 V HA 0.333 4.453 4.120 -0.000 0.000 0.282 1193 V C 0.329 176.324 176.094 -0.165 0.000 1.031 1193 V CA -0.707 61.466 62.300 -0.211 0.000 0.881 1193 V CB 1.429 33.169 31.823 -0.137 0.000 0.982 1193 V HN 0.416 nan 8.190 nan 0.000 0.451 1194 K N 3.665 124.004 120.400 -0.102 0.000 2.414 1194 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 1194 K C -0.156 176.440 176.600 -0.007 0.000 1.037 1194 K CA -0.135 56.131 56.287 -0.035 0.000 0.980 1194 K CB 1.309 33.839 32.500 0.051 0.000 1.280 1194 K HN 0.838 nan 8.250 nan 0.000 0.451 1195 S N 0.731 116.414 115.700 -0.029 0.000 2.509 1195 S HA 0.647 5.116 4.470 -0.000 0.000 0.297 1195 S C -0.398 174.191 174.600 -0.019 0.000 1.118 1195 S CA -0.741 57.453 58.200 -0.010 0.000 1.074 1195 S CB 1.990 65.177 63.200 -0.022 0.000 1.038 1195 S HN 0.314 nan 8.310 nan 0.000 0.498 1196 S N 1.653 117.360 115.700 0.013 0.000 2.579 1196 S HA 0.482 4.952 4.470 -0.000 0.000 0.290 1196 S C -2.600 172.047 174.600 0.078 0.000 1.123 1196 S CA -1.031 57.158 58.200 -0.018 0.000 0.894 1196 S CB 1.721 64.851 63.200 -0.116 0.000 1.095 1196 S HN 0.552 nan 8.310 nan 0.000 0.450 1197 P HA 0.198 nan 4.420 nan 0.000 0.233 1197 P C -0.060 177.350 177.300 0.184 0.000 1.167 1197 P CA 0.476 63.631 63.100 0.092 0.000 0.770 1197 P CB -0.063 31.646 31.700 0.015 0.000 0.837 1198 I N 0.003 120.576 120.570 0.006 0.000 2.378 1198 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 1198 I C 1.998 177.881 176.117 -0.390 0.000 0.992 1198 I CA -0.752 60.455 61.300 -0.156 0.000 1.154 1198 I CB 2.109 39.902 38.000 -0.345 0.000 1.315 1198 I HN -0.269 nan 8.210 nan 0.000 0.448 1199 I N 6.781 127.021 120.570 -0.550 0.000 2.208 1199 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 1199 I C 2.055 177.941 176.117 -0.386 0.000 1.097 1199 I CA 1.782 62.622 61.300 -0.766 0.000 1.363 1199 I CB -0.075 37.446 38.000 -0.799 0.000 1.051 1199 I HN 0.848 nan 8.210 nan 0.000 0.413 1200 W N 1.232 122.393 121.300 -0.232 0.000 2.519 1200 W HA -0.077 4.582 4.660 -0.000 0.000 0.266 1200 W C 1.561 178.008 176.519 -0.121 0.000 1.253 1200 W CA 0.223 57.471 57.345 -0.163 0.000 1.274 1200 W CB -1.005 28.379 29.460 -0.126 0.000 1.114 1200 W HN 0.086 nan 8.180 nan 0.000 0.596 1201 K N 1.196 121.147 120.400 -0.748 0.000 2.504 1201 K HA 0.000 4.320 4.320 -0.000 0.000 0.195 1201 K C 1.940 178.379 176.600 -0.269 0.000 1.036 1201 K CA 0.513 56.420 56.287 -0.634 0.000 0.984 1201 K CB -0.168 31.865 32.500 -0.778 0.000 0.788 1201 K HN 0.263 nan 8.250 nan 0.000 0.488 1202 L N 0.937 122.036 121.223 -0.207 0.000 2.362 1202 L HA -0.070 4.270 4.340 -0.000 0.000 0.219 1202 L C 2.182 179.001 176.870 -0.085 0.000 1.134 1202 L CA 0.806 55.571 54.840 -0.124 0.000 0.807 1202 L CB -0.299 41.679 42.059 -0.134 0.000 0.927 1202 L HN 0.300 nan 8.230 nan 0.000 0.447 1203 M N -3.679 115.888 119.600 -0.055 0.000 2.431 1203 M HA 0.199 4.678 4.480 -0.000 0.000 0.237 1203 M C 0.695 177.003 176.300 0.014 0.000 1.130 1203 M CA 0.475 55.765 55.300 -0.016 0.000 1.002 1203 M CB 0.149 32.753 32.600 0.007 0.000 1.524 1203 M HN -0.129 nan 8.290 nan 0.000 0.482 1204 T N -1.045 113.507 114.554 -0.003 0.000 3.051 1204 T HA 0.192 4.542 4.350 -0.000 0.000 0.254 1204 T C 0.405 175.091 174.700 -0.023 0.000 0.916 1204 T CA -0.238 61.867 62.100 0.009 0.000 0.894 1204 T CB 0.690 69.591 68.868 0.056 0.000 1.251 1204 T HN 0.221 nan 8.240 nan 0.000 0.517 1205 V N 6.154 126.033 119.914 -0.058 0.000 2.599 1205 V HA 0.233 4.352 4.120 -0.000 0.000 0.300 1205 V C -1.855 174.215 176.094 -0.040 0.000 1.034 1205 V CA -1.672 60.592 62.300 -0.061 0.000 1.115 1205 V CB 0.667 32.440 31.823 -0.084 0.000 0.934 1205 V HN 0.206 nan 8.190 nan 0.000 0.485 1206 P HA 0.140 nan 4.420 nan 0.000 0.273 1206 P C -0.363 176.902 177.300 -0.058 0.000 1.250 1206 P CA -0.336 62.743 63.100 -0.036 0.000 0.793 1206 P CB 0.500 32.182 31.700 -0.031 0.000 1.011 1207 S N 0.859 116.520 115.700 -0.065 0.000 2.549 1207 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 1207 S C 0.411 174.917 174.600 -0.156 0.000 1.321 1207 S CA -0.265 57.845 58.200 -0.150 0.000 1.054 1207 S CB -0.505 62.623 63.200 -0.118 0.000 0.899 1207 S HN 0.445 nan 8.310 nan 0.000 0.497 1208 N N 2.581 121.126 118.700 -0.258 0.000 2.504 1208 N HA 0.225 4.965 4.740 -0.000 0.000 0.280 1208 N C -1.902 173.439 175.510 -0.281 0.000 1.052 1208 N CA -0.254 52.693 53.050 -0.173 0.000 0.887 1208 N CB 0.717 39.141 38.487 -0.104 0.000 1.323 1208 N HN 0.450 nan 8.380 nan 0.000 0.509 1209 Y N 1.766 121.955 120.300 -0.184 0.000 2.308 1209 Y HA 0.219 4.769 4.550 -0.000 0.000 0.329 1209 Y C 0.555 176.331 175.900 -0.206 0.000 1.111 1209 Y CA -0.205 57.728 58.100 -0.279 0.000 1.179 1209 Y CB 1.056 39.099 38.460 -0.695 0.000 1.201 1209 Y HN 0.417 nan 8.280 nan 0.000 0.483 1210 E N 2.587 122.912 120.200 0.208 0.000 2.314 1210 E HA 0.526 4.876 4.350 -0.000 0.000 0.272 1210 E C -2.090 174.834 176.600 0.540 0.000 0.884 1210 E CA -1.199 55.398 56.400 0.330 0.000 0.753 1210 E CB 2.345 32.159 29.700 0.191 0.000 1.213 1210 E HN 0.445 nan 8.360 nan 0.000 0.432 1211 L N 1.712 123.275 121.223 0.567 0.000 2.296 1211 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 1211 L C -1.006 176.139 176.870 0.458 0.000 1.023 1211 L CA 0.100 55.205 54.840 0.441 0.000 0.812 1211 L CB 1.135 43.379 42.059 0.308 0.000 1.223 1211 L HN 0.678 nan 8.230 nan 0.000 0.421 1212 E N 4.232 124.640 120.200 0.348 0.000 2.317 1212 E HA 0.482 4.832 4.350 -0.000 0.000 0.270 1212 E C -1.642 175.126 176.600 0.280 0.000 0.885 1212 E CA -0.842 55.761 56.400 0.337 0.000 0.760 1212 E CB 2.873 32.694 29.700 0.201 0.000 1.227 1212 E HN 0.555 nan 8.360 nan 0.000 0.434 1213 L N 2.038 123.455 121.223 0.323 0.000 2.305 1213 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 1213 L C -1.062 175.885 176.870 0.130 0.000 1.013 1213 L CA -0.441 54.531 54.840 0.218 0.000 0.819 1213 L CB 1.219 43.468 42.059 0.317 0.000 1.227 1213 L HN 0.485 nan 8.230 nan 0.000 0.417 1214 E N 3.832 124.082 120.200 0.084 0.000 2.187 1214 E HA 0.438 4.787 4.350 -0.000 0.000 0.268 1214 E C -1.482 175.137 176.600 0.032 0.000 0.896 1214 E CA -0.563 55.873 56.400 0.059 0.000 0.766 1214 E CB 1.610 31.345 29.700 0.059 0.000 1.142 1214 E HN 0.518 nan 8.360 nan 0.000 0.408 1215 L N 5.717 126.929 121.223 -0.018 0.000 2.319 1215 L HA 0.297 4.637 4.340 -0.000 0.000 0.280 1215 L C 0.611 177.500 176.870 0.032 0.000 1.099 1215 L CA 0.415 55.198 54.840 -0.095 0.000 0.828 1215 L CB 0.926 42.729 42.059 -0.426 0.000 1.150 1215 L HN 0.727 nan 8.230 nan 0.000 0.442 1216 I N -0.196 120.430 120.570 0.094 0.000 4.025 1216 I HA 0.467 4.637 4.170 -0.000 0.000 0.336 1216 I C 0.128 176.341 176.117 0.159 0.000 1.390 1216 I CA -0.227 61.158 61.300 0.142 0.000 1.099 1216 I CB 0.257 38.300 38.000 0.071 0.000 1.049 1216 I HN 0.551 nan 8.210 nan 0.000 0.394 1217 N N 1.740 120.558 118.700 0.197 0.000 2.598 1217 N HA 0.275 5.015 4.740 -0.000 0.000 0.263 1217 N C -1.401 174.235 175.510 0.210 0.000 1.254 1217 N CA -0.823 52.312 53.050 0.142 0.000 0.863 1217 N CB 1.699 40.221 38.487 0.059 0.000 1.586 1217 N HN 0.203 nan 8.380 nan 0.000 0.491 1218 K N 2.124 122.585 120.400 0.102 0.000 2.412 1218 K HA 0.443 4.763 4.320 -0.000 0.000 0.281 1218 K C -0.206 176.410 176.600 0.027 0.000 1.027 1218 K CA -0.021 56.312 56.287 0.076 0.000 0.989 1218 K CB 0.124 32.606 32.500 -0.030 0.000 0.935 1218 K HN 0.556 nan 8.250 nan 0.000 0.475 1219 I N -1.815 118.751 120.570 -0.006 0.000 3.195 1219 I HA 0.451 4.621 4.170 -0.000 0.000 0.313 1219 I C -1.424 174.645 176.117 -0.080 0.000 1.237 1219 I CA -1.349 59.921 61.300 -0.050 0.000 0.963 1219 I CB 2.161 40.117 38.000 -0.073 0.000 1.278 1219 I HN 0.741 nan 8.210 nan 0.000 0.460 1220 D N 1.272 121.634 120.400 -0.064 0.000 2.487 1220 D HA 0.330 4.970 4.640 -0.000 0.000 0.262 1220 D C 0.722 176.980 176.300 -0.071 0.000 1.130 1220 D CA -0.706 53.255 54.000 -0.065 0.000 1.038 1220 D CB 1.723 42.508 40.800 -0.026 0.000 1.142 1220 D HN 0.739 nan 8.370 nan 0.000 0.575 1221 I N -0.117 120.410 120.570 -0.071 0.000 2.567 1221 I HA -0.229 3.941 4.170 -0.000 0.000 0.257 1221 I C 1.035 177.202 176.117 0.085 0.000 1.184 1221 I CA 0.835 62.117 61.300 -0.032 0.000 1.451 1221 I CB -0.130 37.768 38.000 -0.170 0.000 1.089 1221 I HN 0.259 nan 8.210 nan 0.000 0.441 1222 N N 0.178 118.921 118.700 0.071 0.000 2.142 1222 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 1222 N C 1.715 177.251 175.510 0.044 0.000 1.023 1222 N CA 1.890 54.987 53.050 0.079 0.000 0.852 1222 N CB -0.622 37.904 38.487 0.065 0.000 0.998 1222 N HN 0.313 nan 8.380 nan 0.000 0.424 1223 T N 1.717 116.282 114.554 0.019 0.000 2.857 1223 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 1223 T C 1.981 176.680 174.700 -0.001 0.000 1.048 1223 T CA 0.291 62.391 62.100 0.001 0.000 1.139 1223 T CB -0.229 68.631 68.868 -0.014 0.000 0.874 1223 T HN 0.051 nan 8.240 nan 0.000 0.455 1224 L N 1.487 122.713 121.223 0.005 0.000 2.017 1224 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 1224 L C 2.438 179.352 176.870 0.073 0.000 1.073 1224 L CA 1.904 56.762 54.840 0.030 0.000 0.745 1224 L CB -0.572 41.508 42.059 0.035 0.000 0.894 1224 L HN 0.240 nan 8.230 nan 0.000 0.432 1225 E N -0.953 119.308 120.200 0.102 0.000 2.077 1225 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 1225 E C 2.179 178.736 176.600 -0.072 0.000 0.989 1225 E CA 1.402 57.793 56.400 -0.014 0.000 0.800 1225 E CB -0.100 29.588 29.700 -0.021 0.000 0.746 1225 E HN 0.728 nan 8.360 nan 0.000 0.452 1226 S N 0.144 115.826 115.700 -0.030 0.000 2.387 1226 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 1226 S C 1.775 176.347 174.600 -0.047 0.000 1.026 1226 S CA 0.682 58.861 58.200 -0.035 0.000 0.972 1226 S CB -0.089 63.104 63.200 -0.012 0.000 0.814 1226 S HN 0.186 nan 8.310 nan 0.000 0.477 1227 E N 1.665 121.842 120.200 -0.039 0.000 2.106 1227 E HA 0.069 4.419 4.350 -0.000 0.000 0.192 1227 E C 2.144 178.688 176.600 -0.094 0.000 0.984 1227 E CA 0.749 57.125 56.400 -0.040 0.000 0.806 1227 E CB -0.427 29.265 29.700 -0.014 0.000 0.750 1227 E HN 0.556 nan 8.360 nan 0.000 0.458 1228 L N 0.239 121.375 121.223 -0.145 0.000 2.093 1228 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 1228 L C 2.497 179.009 176.870 -0.596 0.000 1.085 1228 L CA 0.661 55.278 54.840 -0.372 0.000 0.755 1228 L CB -0.358 41.477 42.059 -0.373 0.000 0.904 1228 L HN 0.100 nan 8.230 nan 0.000 0.435 1229 L N -0.241 120.819 121.223 -0.272 0.000 2.291 1229 L HA -0.140 4.200 4.340 -0.000 0.000 0.214 1229 L C 2.175 179.015 176.870 -0.051 0.000 1.120 1229 L CA 0.491 55.280 54.840 -0.084 0.000 0.799 1229 L CB -0.437 41.597 42.059 -0.040 0.000 0.925 1229 L HN 0.336 nan 8.230 nan 0.000 0.446 1230 N N -0.429 118.215 118.700 -0.093 0.000 2.142 1230 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 1230 N C 1.842 177.296 175.510 -0.093 0.000 1.023 1230 N CA 1.171 54.184 53.050 -0.060 0.000 0.852 1230 N CB -0.275 38.197 38.487 -0.025 0.000 0.998 1230 N HN 0.099 nan 8.380 nan 0.000 0.424 1231 V N 0.552 120.363 119.914 -0.171 0.000 2.453 1231 V HA -0.098 4.022 4.120 -0.000 0.000 0.247 1231 V C 1.808 177.816 176.094 -0.142 0.000 1.048 1231 V CA 1.003 63.153 62.300 -0.250 0.000 1.049 1231 V CB -0.632 30.848 31.823 -0.572 0.000 0.672 1231 V HN 0.067 nan 8.190 nan 0.000 0.457 1232 F N -0.591 119.326 119.950 -0.055 0.000 2.216 1232 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 1232 F C 2.201 178.003 175.800 0.003 0.000 1.085 1232 F CA 1.328 59.345 58.000 0.029 0.000 1.326 1232 F CB -0.775 38.255 39.000 0.049 0.000 1.027 1232 F HN 0.170 nan 8.300 nan 0.000 0.497 1233 M N -0.616 119.067 119.600 0.139 0.000 2.492 1233 M HA 0.018 4.498 4.480 -0.000 0.000 0.262 1233 M C 1.696 177.951 176.300 -0.076 0.000 1.090 1233 M CA 1.352 56.671 55.300 0.033 0.000 1.110 1233 M CB -0.521 32.076 32.600 -0.005 0.000 1.407 1233 M HN 0.055 nan 8.290 nan 0.000 0.470 1234 I N -1.291 119.193 120.570 -0.143 0.000 3.228 1234 I HA -0.120 4.050 4.170 -0.000 0.000 0.279 1234 I C 1.534 177.544 176.117 -0.178 0.000 1.221 1234 I CA 0.035 61.161 61.300 -0.290 0.000 1.458 1234 I CB -0.173 37.530 38.000 -0.495 0.000 1.105 1234 I HN 0.132 nan 8.210 nan 0.000 0.445 1235 I N 1.324 121.861 120.570 -0.054 0.000 2.286 1235 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 1235 I C 2.427 178.546 176.117 0.004 0.000 1.104 1235 I CA 1.569 62.874 61.300 0.009 0.000 1.397 1235 I CB -1.138 36.945 38.000 0.139 0.000 1.072 1235 I HN 0.460 nan 8.210 nan 0.000 0.417 1236 Q N 0.376 120.182 119.800 0.011 0.000 2.444 1236 Q HA 0.020 4.360 4.340 -0.000 0.000 0.206 1236 Q C 0.087 176.068 176.000 -0.032 0.000 0.948 1236 Q CA 0.113 55.916 55.803 -0.001 0.000 0.946 1236 Q CB -0.112 28.637 28.738 0.018 0.000 1.027 1236 Q HN 0.320 nan 8.270 nan 0.000 0.513 1237 D N 0.000 120.360 120.400 -0.066 0.000 6.856 1237 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1237 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 1237 D CB 0.000 40.717 40.800 -0.139 0.000 0.688 1237 D HN 0.000 nan 8.370 nan 0.000 0.683