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 2p23_1_B DATA FIRST_RESID 1040 DATA SEQUENCE DPIRLRHLYT SGPHGLSSCF LRIRADGVVD CARGQSAHSL LEIKAVALRT DATA SEQUENCE VAIKGVHSVR YLcMGADGKM QGLLQYSEED cAFEEEIRPD GYNVYRSEKH DATA SEQUENCE RLPVSLSSAK QRQLYKNRGF LPLSHFLPML PMVPEE 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 1040 D HA 0.000 nan 4.640 nan 0.000 0.175 1040 D C 0.000 176.307 176.300 0.011 0.000 2.045 1040 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1040 D CB 0.000 40.811 40.800 0.018 0.000 0.688 1041 P HA 0.208 nan 4.420 nan 0.000 0.267 1041 P C -0.174 177.134 177.300 0.013 0.000 1.201 1041 P CA -0.320 62.786 63.100 0.010 0.000 0.775 1041 P CB 0.558 32.264 31.700 0.011 0.000 0.854 1042 I N 1.286 121.860 120.570 0.008 0.000 2.662 1042 I HA 0.281 4.452 4.170 0.001 0.000 0.291 1042 I C -0.218 175.905 176.117 0.010 0.000 1.046 1042 I CA -0.689 60.616 61.300 0.007 0.000 1.361 1042 I CB 0.626 38.625 38.000 -0.002 0.000 1.429 1042 I HN 0.291 nan 8.210 nan 0.000 0.558 1043 R N 7.060 127.567 120.500 0.012 0.000 2.561 1043 R HA 0.546 4.886 4.340 0.001 0.000 0.297 1043 R C -1.475 174.822 176.300 -0.005 0.000 0.969 1043 R CA -0.789 55.319 56.100 0.013 0.000 0.879 1043 R CB 1.982 32.300 30.300 0.031 0.000 1.178 1043 R HN 0.608 nan 8.270 nan 0.000 0.445 1044 L N 4.553 125.769 121.223 -0.013 0.000 2.265 1044 L HA 0.560 4.900 4.340 0.001 0.000 0.289 1044 L C 0.062 176.906 176.870 -0.043 0.000 1.033 1044 L CA -0.540 54.274 54.840 -0.044 0.000 0.814 1044 L CB 0.595 42.630 42.059 -0.040 0.000 1.203 1044 L HN 0.441 nan 8.230 nan 0.000 0.423 1045 R N 1.646 122.093 120.500 -0.088 0.000 2.795 1045 R HA 0.526 4.867 4.340 0.001 0.000 0.268 1045 R C -1.163 175.030 176.300 -0.178 0.000 1.041 1045 R CA -0.985 55.090 56.100 -0.043 0.000 0.927 1045 R CB 1.954 32.281 30.300 0.046 0.000 1.235 1045 R HN 0.484 nan 8.270 nan 0.000 0.463 1046 H N 1.283 120.419 119.070 0.110 0.000 2.539 1046 H HA 0.358 4.914 4.556 0.000 0.000 0.332 1046 H C -0.336 175.194 175.328 0.337 0.000 1.031 1046 H CA -0.586 55.581 56.048 0.197 0.000 1.206 1046 H CB 1.819 31.667 29.762 0.143 0.000 1.446 1046 H HN 0.158 nan 8.280 nan 0.000 0.496 1047 L N 4.808 126.251 121.223 0.366 0.000 2.283 1047 L HA 0.126 4.466 4.340 0.001 0.000 0.287 1047 L C -0.241 176.899 176.870 0.451 0.000 1.073 1047 L CA -0.421 54.623 54.840 0.340 0.000 0.822 1047 L CB -0.010 42.079 42.059 0.050 0.000 1.186 1047 L HN 0.503 nan 8.230 nan 0.000 0.436 1048 Y N 4.070 124.494 120.300 0.206 0.000 2.342 1048 Y HA 0.565 5.116 4.550 0.001 0.000 0.334 1048 Y C 0.058 175.963 175.900 0.009 0.000 1.067 1048 Y CA -0.100 57.876 58.100 -0.207 0.000 1.128 1048 Y CB 1.797 39.992 38.460 -0.441 0.000 1.200 1048 Y HN 0.533 nan 8.280 nan 0.000 0.464 1049 T N 3.120 117.086 114.554 -0.979 0.000 2.754 1049 T HA 0.763 5.113 4.350 0.001 0.000 0.296 1049 T C -1.511 172.614 174.700 -0.959 0.000 1.205 1049 T CA -0.041 61.563 62.100 -0.826 0.000 1.009 1049 T CB 0.956 69.398 68.868 -0.710 0.000 1.368 1049 T HN 1.052 nan 8.240 nan 0.000 0.509 1050 S N -0.430 114.933 115.700 -0.561 0.000 2.615 1050 S HA 0.731 5.201 4.470 0.001 0.000 0.268 1050 S C -0.081 174.380 174.600 -0.232 0.000 1.146 1050 S CA -0.441 57.545 58.200 -0.356 0.000 0.818 1050 S CB 0.771 63.812 63.200 -0.266 0.000 1.111 1050 S HN 1.184 nan 8.310 nan 0.000 0.465 1051 G N 0.348 109.059 108.800 -0.147 0.000 2.522 1051 G HA2 0.595 4.556 3.960 0.001 0.000 0.304 1051 G HA3 0.595 4.556 3.960 0.001 0.000 0.304 1051 G C -1.211 173.628 174.900 -0.103 0.000 1.210 1051 G CA -1.626 43.407 45.100 -0.112 0.000 0.960 1051 G HN 0.591 nan 8.290 nan 0.000 0.497 1052 P HA -0.180 nan 4.420 nan 0.000 0.216 1052 P C 1.659 178.924 177.300 -0.058 0.000 1.150 1052 P CA 2.425 65.470 63.100 -0.092 0.000 0.837 1052 P CB -0.252 31.393 31.700 -0.091 0.000 0.786 1053 H N -0.710 118.335 119.070 -0.041 0.000 2.387 1053 H HA 0.092 4.648 4.556 0.001 0.000 0.299 1053 H C 2.114 177.434 175.328 -0.013 0.000 1.099 1053 H CA 2.895 58.929 56.048 -0.023 0.000 1.315 1053 H CB -1.156 28.596 29.762 -0.016 0.000 1.380 1053 H HN 0.342 nan 8.280 nan 0.000 0.513 1054 G N -1.918 106.874 108.800 -0.013 0.000 2.317 1054 G HA2 -0.082 3.878 3.960 0.001 0.000 0.227 1054 G HA3 -0.082 3.878 3.960 0.001 0.000 0.227 1054 G C 2.018 176.934 174.900 0.027 0.000 1.042 1054 G CA 1.853 46.961 45.100 0.014 0.000 0.623 1054 G HN 1.623 nan 8.290 nan 0.000 0.509 1055 L N -0.001 121.233 121.223 0.017 0.000 2.349 1055 L HA 0.673 5.013 4.340 0.001 0.000 0.220 1055 L C 2.204 179.090 176.870 0.027 0.000 1.130 1055 L CA 2.809 57.664 54.840 0.025 0.000 0.791 1055 L CB -1.408 40.660 42.059 0.016 0.000 0.918 1055 L HN 1.955 nan 8.230 nan 0.000 0.444 1056 S N -0.229 115.476 115.700 0.008 0.000 2.921 1056 S HA 0.519 4.989 4.470 0.001 0.000 0.244 1056 S C 0.585 175.170 174.600 -0.025 0.000 1.291 1056 S CA 0.253 58.451 58.200 -0.004 0.000 1.010 1056 S CB -0.124 63.061 63.200 -0.025 0.000 1.255 1056 S HN 0.578 nan 8.310 nan 0.000 0.492 1057 S N 1.465 117.185 115.700 0.033 0.000 2.481 1057 S HA 0.426 4.897 4.470 0.001 0.000 0.276 1057 S C -0.236 174.349 174.600 -0.025 0.000 1.247 1057 S CA -0.422 57.807 58.200 0.047 0.000 1.053 1057 S CB -0.179 63.159 63.200 0.229 0.000 0.925 1057 S HN 0.919 nan 8.310 nan 0.000 0.491 1058 C N 7.352 126.498 119.300 -0.256 0.000 2.397 1058 C HA 0.733 5.193 4.460 0.001 0.000 0.325 1058 C C -1.252 173.599 174.990 -0.232 0.000 1.201 1058 C CA -0.950 57.983 59.018 -0.141 0.000 1.377 1058 C CB -0.771 26.903 27.740 -0.111 0.000 2.038 1058 C HN 0.826 nan 8.230 nan 0.000 0.457 1059 F N 5.343 125.374 119.950 0.134 0.000 2.444 1059 F HA 0.458 4.985 4.527 -0.000 0.000 0.342 1059 F C 0.374 176.265 175.800 0.153 0.000 1.121 1059 F CA -0.580 57.535 58.000 0.191 0.000 0.997 1059 F CB 1.448 40.567 39.000 0.198 0.000 1.130 1059 F HN 0.578 nan 8.300 nan 0.000 0.454 1060 L N 5.529 126.925 121.223 0.287 0.000 2.615 1060 L HA 0.154 4.494 4.340 0.001 0.000 0.271 1060 L C 0.115 177.061 176.870 0.126 0.000 1.183 1060 L CA 0.254 55.178 54.840 0.139 0.000 0.933 1060 L CB 0.029 42.050 42.059 -0.062 0.000 1.199 1060 L HN 0.667 nan 8.230 nan 0.000 0.487 1061 R N 5.980 126.545 120.500 0.109 0.000 2.494 1061 R HA 0.562 4.903 4.340 0.001 0.000 0.305 1061 R C -1.191 175.142 176.300 0.055 0.000 0.959 1061 R CA -0.669 55.493 56.100 0.103 0.000 0.864 1061 R CB 1.102 31.485 30.300 0.138 0.000 1.159 1061 R HN 0.683 nan 8.270 nan 0.000 0.446 1062 I N 5.174 125.773 120.570 0.049 0.000 2.359 1062 I HA 0.351 4.522 4.170 0.001 0.000 0.284 1062 I C 0.247 176.389 176.117 0.041 0.000 1.018 1062 I CA -0.715 60.603 61.300 0.030 0.000 1.173 1062 I CB 1.437 39.446 38.000 0.015 0.000 1.326 1062 I HN 0.525 nan 8.210 nan 0.000 0.462 1063 R N 3.208 123.718 120.500 0.018 0.000 2.637 1063 R HA 0.394 4.734 4.340 0.001 0.000 0.269 1063 R C 1.292 177.608 176.300 0.027 0.000 1.089 1063 R CA -0.109 55.987 56.100 -0.006 0.000 1.177 1063 R CB 0.805 31.085 30.300 -0.034 0.000 1.091 1063 R HN 0.757 nan 8.270 nan 0.000 0.540 1064 A N 1.329 124.171 122.820 0.037 0.000 2.067 1064 A HA -0.150 4.171 4.320 0.001 0.000 0.219 1064 A C 1.008 178.608 177.584 0.026 0.000 1.158 1064 A CA 1.646 53.717 52.037 0.057 0.000 0.661 1064 A CB -0.359 18.690 19.000 0.082 0.000 0.801 1064 A HN 0.838 nan 8.150 nan 0.000 0.452 1065 D N -2.160 118.247 120.400 0.011 0.000 2.325 1065 D HA 0.295 4.936 4.640 0.001 0.000 0.225 1065 D C 1.122 177.428 176.300 0.010 0.000 1.096 1065 D CA 0.691 54.695 54.000 0.008 0.000 0.844 1065 D CB -0.610 40.189 40.800 -0.000 0.000 0.925 1065 D HN 0.643 nan 8.370 nan 0.000 0.513 1066 G N -0.587 108.222 108.800 0.016 0.000 2.205 1066 G HA2 -0.284 3.676 3.960 0.001 0.000 0.261 1066 G HA3 -0.284 3.676 3.960 0.001 0.000 0.261 1066 G C 0.252 175.160 174.900 0.014 0.000 0.980 1066 G CA 0.272 45.383 45.100 0.019 0.000 0.632 1066 G HN 0.406 nan 8.290 nan 0.000 0.533 1067 V N 0.874 120.793 119.914 0.007 0.000 2.686 1067 V HA 0.483 4.604 4.120 0.001 0.000 0.295 1067 V C 0.766 176.864 176.094 0.007 0.000 1.055 1067 V CA -0.274 62.028 62.300 0.005 0.000 1.050 1067 V CB 1.798 33.621 31.823 -0.000 0.000 0.984 1067 V HN 0.276 nan 8.190 nan 0.000 0.482 1068 V N 5.298 125.216 119.914 0.006 0.000 2.357 1068 V HA 0.536 4.656 4.120 0.001 0.000 0.284 1068 V C -0.350 175.754 176.094 0.017 0.000 1.018 1068 V CA -0.466 61.839 62.300 0.008 0.000 0.841 1068 V CB 1.415 33.234 31.823 -0.006 0.000 0.991 1068 V HN 1.128 nan 8.190 nan 0.000 0.437 1069 D N 3.104 123.523 120.400 0.032 0.000 2.867 1069 D HA 0.394 5.035 4.640 0.001 0.000 0.308 1069 D C -0.822 175.521 176.300 0.073 0.000 1.202 1069 D CA -0.639 53.387 54.000 0.043 0.000 1.035 1069 D CB 1.503 42.323 40.800 0.033 0.000 1.427 1069 D HN 0.396 nan 8.370 nan 0.000 0.570 1070 C N 0.594 119.940 119.300 0.077 0.000 2.307 1070 C HA 0.893 5.354 4.460 0.001 0.000 0.340 1070 C C 0.523 175.591 174.990 0.130 0.000 1.275 1070 C CA -0.474 58.608 59.018 0.105 0.000 1.811 1070 C CB -0.167 27.617 27.740 0.073 0.000 2.372 1070 C HN 0.637 nan 8.230 nan 0.000 0.531 1071 A N 2.472 125.410 122.820 0.198 0.000 2.312 1071 A HA 0.708 5.029 4.320 0.001 0.000 0.326 1071 A C 1.202 178.947 177.584 0.269 0.000 1.172 1071 A CA -0.134 52.032 52.037 0.214 0.000 0.821 1071 A CB 0.459 19.598 19.000 0.232 0.000 1.166 1071 A HN 1.086 nan 8.150 nan 0.000 0.493 1072 R N 1.609 122.229 120.500 0.199 0.000 2.115 1072 R HA 0.312 4.652 4.340 0.001 0.000 0.230 1072 R C 1.078 177.562 176.300 0.307 0.000 1.111 1072 R CA 1.915 58.141 56.100 0.210 0.000 0.976 1072 R CB -0.848 29.527 30.300 0.126 0.000 0.870 1072 R HN 2.019 nan 8.270 nan 0.000 0.445 1073 G N -2.158 106.757 108.800 0.192 0.000 2.687 1073 G HA2 0.445 4.406 3.960 0.001 0.000 0.291 1073 G HA3 0.445 4.406 3.960 0.001 0.000 0.291 1073 G C -1.328 173.282 174.900 -0.484 0.000 1.420 1073 G CA -0.691 44.384 45.100 -0.041 0.000 0.796 1073 G HN 0.356 nan 8.290 nan 0.000 0.485 1074 Q N -0.084 119.155 119.800 -0.936 0.000 2.286 1074 Q HA 0.409 4.750 4.340 0.001 0.000 0.290 1074 Q C 0.273 175.980 176.000 -0.488 0.000 1.049 1074 Q CA 0.592 55.815 55.803 -0.966 0.000 0.923 1074 Q CB 0.746 28.779 28.738 -1.174 0.000 1.183 1074 Q HN 0.688 nan 8.270 nan 0.000 0.383 1075 S N 0.137 115.648 115.700 -0.315 0.000 2.688 1075 S HA 0.596 5.067 4.470 0.001 0.000 0.275 1075 S C 0.228 174.666 174.600 -0.271 0.000 1.175 1075 S CA -0.408 57.598 58.200 -0.322 0.000 0.818 1075 S CB 0.971 63.892 63.200 -0.465 0.000 1.157 1075 S HN 0.565 nan 8.310 nan 0.000 0.482 1076 A N 0.415 122.955 122.820 -0.467 0.000 2.015 1076 A HA -0.040 4.280 4.320 0.001 0.000 0.219 1076 A C 1.753 179.193 177.584 -0.241 0.000 1.163 1076 A CA 1.470 53.348 52.037 -0.266 0.000 0.646 1076 A CB -1.246 17.664 19.000 -0.149 0.000 0.806 1076 A HN 0.877 nan 8.150 nan 0.000 0.448 1077 H N 0.033 119.018 119.070 -0.142 0.000 2.529 1077 H HA 0.029 4.586 4.556 0.003 0.000 0.277 1077 H C 2.006 177.315 175.328 -0.030 0.000 0.999 1077 H CA 1.275 57.233 56.048 -0.149 0.000 1.256 1077 H CB -0.574 29.075 29.762 -0.189 0.000 1.402 1077 H HN 0.630 nan 8.280 nan 0.000 0.566 1078 S N 0.598 116.313 115.700 0.024 0.000 2.556 1078 S HA 0.076 4.547 4.470 0.001 0.000 0.216 1078 S C 0.799 175.353 174.600 -0.077 0.000 0.970 1078 S CA -0.522 57.738 58.200 0.099 0.000 0.912 1078 S CB -0.357 62.989 63.200 0.242 0.000 0.790 1078 S HN 0.082 nan 8.310 nan 0.000 0.504 1079 L N 3.155 124.257 121.223 -0.202 0.000 2.385 1079 L HA 0.478 4.819 4.340 0.001 0.000 0.281 1079 L C -0.786 175.933 176.870 -0.251 0.000 1.106 1079 L CA -0.150 54.404 54.840 -0.477 0.000 0.856 1079 L CB -0.001 41.909 42.059 -0.248 0.000 1.186 1079 L HN 0.283 nan 8.230 nan 0.000 0.453 1080 L N 4.468 125.532 121.223 -0.264 0.000 2.334 1080 L HA 0.560 4.901 4.340 0.001 0.000 0.273 1080 L C -0.043 176.755 176.870 -0.119 0.000 1.013 1080 L CA -0.671 54.079 54.840 -0.149 0.000 0.816 1080 L CB 1.745 43.726 42.059 -0.130 0.000 1.278 1080 L HN 0.549 nan 8.230 nan 0.000 0.431 1081 E N 3.105 123.254 120.200 -0.085 0.000 2.113 1081 E HA 0.422 4.773 4.350 0.001 0.000 0.273 1081 E C -1.272 175.311 176.600 -0.028 0.000 0.924 1081 E CA -0.544 55.822 56.400 -0.055 0.000 0.764 1081 E CB 1.094 30.761 29.700 -0.056 0.000 1.104 1081 E HN 0.485 nan 8.360 nan 0.000 0.406 1082 I N 5.833 126.396 120.570 -0.012 0.000 2.312 1082 I HA 0.233 4.403 4.170 0.001 0.000 0.290 1082 I C -0.153 175.985 176.117 0.034 0.000 1.008 1082 I CA -0.647 60.663 61.300 0.017 0.000 1.226 1082 I CB 1.011 39.030 38.000 0.031 0.000 1.371 1082 I HN 0.401 nan 8.210 nan 0.000 0.468 1083 K N 5.483 125.909 120.400 0.043 0.000 2.292 1083 K HA 0.838 5.158 4.320 0.001 0.000 0.257 1083 K C -0.763 175.860 176.600 0.039 0.000 0.940 1083 K CA -0.754 55.550 56.287 0.028 0.000 0.811 1083 K CB 2.235 34.736 32.500 0.002 0.000 1.120 1083 K HN 0.505 nan 8.250 nan 0.000 0.428 1084 A N 2.507 125.348 122.820 0.035 0.000 2.440 1084 A HA 0.304 4.625 4.320 0.001 0.000 0.251 1084 A C 0.838 178.432 177.584 0.017 0.000 1.089 1084 A CA -0.349 51.712 52.037 0.040 0.000 0.779 1084 A CB 0.262 19.284 19.000 0.036 0.000 1.022 1084 A HN 0.864 nan 8.150 nan 0.000 0.492 1085 V N -0.974 118.955 119.914 0.025 0.000 3.359 1085 V HA 0.658 4.778 4.120 0.001 0.000 0.245 1085 V C 0.684 176.787 176.094 0.015 0.000 1.247 1085 V CA 0.943 63.248 62.300 0.008 0.000 1.145 1085 V CB -0.983 30.852 31.823 0.019 0.000 0.906 1085 V HN 1.625 nan 8.190 nan 0.000 0.464 1086 A N -0.579 122.257 122.820 0.027 0.000 2.529 1086 A HA 0.716 5.037 4.320 0.001 0.000 0.296 1086 A C 0.360 177.963 177.584 0.031 0.000 1.205 1086 A CA -0.222 51.830 52.037 0.024 0.000 0.671 1086 A CB 0.558 19.572 19.000 0.023 0.000 1.301 1086 A HN 0.177 nan 8.150 nan 0.000 0.450 1087 L N -0.614 120.625 121.223 0.026 0.000 2.192 1087 L HA -0.329 4.011 4.340 0.001 0.000 0.250 1087 L C 2.735 179.628 176.870 0.037 0.000 1.103 1087 L CA 2.796 57.653 54.840 0.028 0.000 0.840 1087 L CB -0.839 41.235 42.059 0.024 0.000 0.951 1087 L HN 0.983 nan 8.230 nan 0.000 0.437 1088 R N -0.224 120.301 120.500 0.041 0.000 2.426 1088 R HA 0.245 4.586 4.340 0.001 0.000 0.263 1088 R C 0.491 176.838 176.300 0.078 0.000 0.961 1088 R CA 0.452 56.582 56.100 0.051 0.000 1.086 1088 R CB -1.155 29.168 30.300 0.038 0.000 1.186 1088 R HN 0.449 nan 8.270 nan 0.000 0.537 1089 T N 0.912 115.512 114.554 0.077 0.000 2.837 1089 T HA 0.550 4.900 4.350 0.001 0.000 0.285 1089 T C 0.115 174.883 174.700 0.113 0.000 0.984 1089 T CA 0.007 62.166 62.100 0.097 0.000 1.049 1089 T CB 1.271 70.175 68.868 0.060 0.000 0.947 1089 T HN 0.538 nan 8.240 nan 0.000 0.472 1090 V N -0.355 119.661 119.914 0.169 0.000 3.102 1090 V HA 1.032 5.152 4.120 0.001 0.000 0.312 1090 V C -0.745 175.450 176.094 0.168 0.000 1.135 1090 V CA -1.515 60.887 62.300 0.170 0.000 1.022 1090 V CB 1.658 33.621 31.823 0.234 0.000 1.056 1090 V HN 1.047 nan 8.190 nan 0.000 0.436 1091 A N 2.984 125.888 122.820 0.139 0.000 2.342 1091 A HA 0.928 5.248 4.320 0.001 0.000 0.323 1091 A C -0.780 176.910 177.584 0.178 0.000 1.125 1091 A CA -0.727 51.422 52.037 0.186 0.000 0.785 1091 A CB 1.065 20.127 19.000 0.102 0.000 1.221 1091 A HN 0.937 nan 8.150 nan 0.000 0.463 1092 I N 1.820 122.526 120.570 0.226 0.000 2.389 1092 I HA 0.419 4.590 4.170 0.001 0.000 0.288 1092 I C -0.067 176.127 176.117 0.128 0.000 0.999 1092 I CA -0.359 61.005 61.300 0.106 0.000 1.129 1092 I CB 1.903 39.895 38.000 -0.014 0.000 1.288 1092 I HN 0.672 nan 8.210 nan 0.000 0.444 1093 K N 4.655 125.064 120.400 0.015 0.000 2.397 1093 K HA 0.584 4.904 4.320 0.001 0.000 0.253 1093 K C -0.202 176.323 176.600 -0.124 0.000 0.932 1093 K CA -0.605 55.607 56.287 -0.125 0.000 0.795 1093 K CB 1.981 34.301 32.500 -0.301 0.000 1.159 1093 K HN 0.764 nan 8.250 nan 0.000 0.424 1094 G N 2.556 111.285 108.800 -0.118 0.000 2.354 1094 G HA2 0.140 4.101 3.960 0.001 0.000 0.266 1094 G HA3 0.140 4.101 3.960 0.001 0.000 0.266 1094 G C 0.950 175.811 174.900 -0.066 0.000 1.242 1094 G CA -0.570 44.491 45.100 -0.064 0.000 0.923 1094 G HN 0.464 nan 8.290 nan 0.000 0.476 1095 V N 2.612 122.498 119.914 -0.048 0.000 2.287 1095 V HA -0.244 3.876 4.120 0.001 0.000 0.248 1095 V C 2.515 178.612 176.094 0.005 0.000 1.053 1095 V CA 2.129 64.406 62.300 -0.039 0.000 1.027 1095 V CB -0.703 31.099 31.823 -0.036 0.000 0.646 1095 V HN 0.893 nan 8.190 nan 0.000 0.447 1096 H N 1.064 120.112 119.070 -0.036 0.000 2.333 1096 H HA -0.095 4.462 4.556 0.001 0.000 0.302 1096 H C 2.432 177.756 175.328 -0.007 0.000 1.075 1096 H CA 2.152 58.198 56.048 -0.002 0.000 1.348 1096 H CB -0.028 29.765 29.762 0.052 0.000 1.393 1096 H HN 0.564 nan 8.280 nan 0.000 0.509 1097 S N -0.040 115.791 115.700 0.217 0.000 2.470 1097 S HA 0.008 4.478 4.470 0.001 0.000 0.225 1097 S C 1.146 175.732 174.600 -0.023 0.000 1.006 1097 S CA 0.556 58.828 58.200 0.120 0.000 0.934 1097 S CB -0.302 62.971 63.200 0.121 0.000 0.778 1097 S HN 0.251 nan 8.310 nan 0.000 0.517 1098 V N 0.668 120.540 119.914 -0.071 0.000 5.117 1098 V HA -0.229 3.892 4.120 0.001 0.000 0.285 1098 V C 0.237 176.213 176.094 -0.198 0.000 0.490 1098 V CA 1.449 63.660 62.300 -0.148 0.000 0.728 1098 V CB -2.476 29.277 31.823 -0.116 0.000 0.597 1098 V HN 0.624 nan 8.190 nan 0.000 1.265 1099 R N -1.081 119.315 120.500 -0.173 0.000 2.562 1099 R HA 0.644 4.984 4.340 0.001 0.000 0.298 1099 R C -0.615 175.576 176.300 -0.181 0.000 0.961 1099 R CA -0.775 55.246 56.100 -0.132 0.000 0.881 1099 R CB 1.550 31.841 30.300 -0.014 0.000 1.159 1099 R HN 0.332 nan 8.270 nan 0.000 0.450 1100 Y N 1.857 122.201 120.300 0.073 0.000 2.319 1100 Y HA 0.127 4.678 4.550 0.001 0.000 0.328 1100 Y C 0.383 176.337 175.900 0.090 0.000 1.133 1100 Y CA -0.560 57.603 58.100 0.105 0.000 1.265 1100 Y CB 0.681 39.255 38.460 0.189 0.000 1.218 1100 Y HN 0.325 nan 8.280 nan 0.000 0.508 1101 L N 4.482 125.853 121.223 0.246 0.000 2.433 1101 L HA 0.282 4.623 4.340 0.001 0.000 0.275 1101 L C -0.887 176.154 176.870 0.286 0.000 1.128 1101 L CA -0.015 54.932 54.840 0.177 0.000 0.875 1101 L CB -0.779 41.336 42.059 0.094 0.000 1.171 1101 L HN 0.714 nan 8.230 nan 0.000 0.463 1102 c N 5.189 123.906 118.600 0.196 0.000 2.707 1102 c HA 0.583 5.154 4.570 0.001 0.000 0.313 1102 c C 0.083 174.249 174.090 0.126 0.000 1.209 1102 c CA -1.128 55.317 56.329 0.192 0.000 1.635 1102 c CB 1.689 44.251 42.510 0.086 0.000 2.206 1102 c HN 0.875 nan 8.230 nan 0.000 0.485 1103 M N 2.096 121.763 119.600 0.113 0.000 2.268 1103 M HA 0.579 5.060 4.480 0.001 0.000 0.344 1103 M C 0.313 176.421 176.300 -0.320 0.000 1.106 1103 M CA 0.246 55.471 55.300 -0.126 0.000 1.010 1103 M CB 1.282 33.789 32.600 -0.155 0.000 1.649 1103 M HN 1.001 nan 8.290 nan 0.000 0.443 1104 G N 2.065 110.706 108.800 -0.264 0.000 3.135 1104 G HA2 0.737 4.698 3.960 0.001 0.000 0.159 1104 G HA3 0.737 4.698 3.960 0.001 0.000 0.159 1104 G C -0.977 173.839 174.900 -0.140 0.000 1.244 1104 G CA -0.546 44.464 45.100 -0.150 0.000 0.965 1104 G HN 0.883 nan 8.290 nan 0.000 0.599 1105 A N -0.671 122.138 122.820 -0.018 0.000 2.540 1105 A HA 0.431 4.751 4.320 0.001 0.000 0.239 1105 A C 0.667 178.242 177.584 -0.014 0.000 1.061 1105 A CA 1.007 53.055 52.037 0.018 0.000 0.758 1105 A CB -0.247 18.767 19.000 0.022 0.000 0.991 1105 A HN 0.797 nan 8.150 nan 0.000 0.502 1106 D N 0.341 120.747 120.400 0.010 0.000 3.077 1106 D HA -0.214 4.427 4.640 0.001 0.000 0.217 1106 D C 1.028 177.297 176.300 -0.052 0.000 1.162 1106 D CA 2.961 56.955 54.000 -0.011 0.000 0.943 1106 D CB -1.392 39.400 40.800 -0.013 0.000 1.122 1106 D HN 2.019 nan 8.370 nan 0.000 0.413 1107 G N 0.201 108.945 108.800 -0.094 0.000 2.159 1107 G HA2 -0.390 3.571 3.960 0.001 0.000 0.256 1107 G HA3 -0.390 3.571 3.960 0.001 0.000 0.256 1107 G C 0.281 175.103 174.900 -0.129 0.000 0.977 1107 G CA 0.648 45.660 45.100 -0.146 0.000 0.652 1107 G HN 0.600 nan 8.290 nan 0.000 0.531 1108 K N 0.794 121.134 120.400 -0.100 0.000 2.447 1108 K HA 0.357 4.677 4.320 0.001 0.000 0.281 1108 K C 0.917 177.470 176.600 -0.078 0.000 1.031 1108 K CA -0.211 56.034 56.287 -0.070 0.000 1.019 1108 K CB 0.064 32.537 32.500 -0.046 0.000 0.918 1108 K HN 0.111 nan 8.250 nan 0.000 0.476 1109 M N 4.031 123.594 119.600 -0.061 0.000 2.274 1109 M HA 0.182 4.663 4.480 0.001 0.000 0.344 1109 M C -0.100 176.185 176.300 -0.025 0.000 1.161 1109 M CA 0.017 55.285 55.300 -0.054 0.000 1.126 1109 M CB 1.022 33.580 32.600 -0.071 0.000 1.522 1109 M HN 0.723 nan 8.290 nan 0.000 0.461 1110 Q N 0.492 120.289 119.800 -0.005 0.000 2.534 1110 Q HA 0.772 5.113 4.340 0.001 0.000 0.290 1110 Q C -0.945 175.075 176.000 0.034 0.000 0.991 1110 Q CA -1.150 54.659 55.803 0.010 0.000 0.783 1110 Q CB 1.681 30.425 28.738 0.009 0.000 1.470 1110 Q HN 0.793 nan 8.270 nan 0.000 0.406 1111 G N 1.812 110.634 108.800 0.036 0.000 2.347 1111 G HA2 0.565 4.525 3.960 0.001 0.000 0.314 1111 G HA3 0.565 4.525 3.960 0.001 0.000 0.314 1111 G C -0.836 174.105 174.900 0.068 0.000 1.126 1111 G CA -0.603 44.529 45.100 0.054 0.000 0.929 1111 G HN 0.434 nan 8.290 nan 0.000 0.441 1112 L N 2.529 123.820 121.223 0.113 0.000 2.334 1112 L HA 0.362 4.702 4.340 0.001 0.000 0.276 1112 L C 1.224 178.204 176.870 0.184 0.000 1.014 1112 L CA -0.908 54.006 54.840 0.123 0.000 0.815 1112 L CB 2.338 44.464 42.059 0.111 0.000 1.268 1112 L HN 0.458 nan 8.230 nan 0.000 0.428 1113 L N 1.004 122.310 121.223 0.138 0.000 2.217 1113 L HA -0.043 4.298 4.340 0.001 0.000 0.211 1113 L C 0.554 177.585 176.870 0.267 0.000 1.107 1113 L CA 1.002 55.932 54.840 0.150 0.000 0.783 1113 L CB -0.179 41.931 42.059 0.084 0.000 0.919 1113 L HN 0.660 nan 8.230 nan 0.000 0.442 1114 Q N -0.349 119.579 119.800 0.214 0.000 2.325 1114 Q HA 0.234 4.575 4.340 0.001 0.000 0.262 1114 Q C -1.197 174.860 176.000 0.095 0.000 0.968 1114 Q CA -0.629 55.276 55.803 0.169 0.000 0.877 1114 Q CB 1.574 30.358 28.738 0.077 0.000 1.253 1114 Q HN 0.054 nan 8.270 nan 0.000 0.448 1115 Y N 2.270 122.427 120.300 -0.237 0.000 2.359 1115 Y HA 0.231 4.782 4.550 0.001 0.000 0.330 1115 Y C -0.391 175.338 175.900 -0.285 0.000 1.143 1115 Y CA 0.020 57.789 58.100 -0.551 0.000 1.318 1115 Y CB 0.959 38.660 38.460 -1.266 0.000 1.234 1115 Y HN 0.630 nan 8.280 nan 0.000 0.522 1116 S N 4.150 119.273 115.700 -0.962 0.000 2.736 1116 S HA 0.198 4.668 4.470 0.001 0.000 0.285 1116 S C 0.375 174.391 174.600 -0.974 0.000 1.163 1116 S CA -0.549 57.236 58.200 -0.692 0.000 1.025 1116 S CB 1.458 64.462 63.200 -0.327 0.000 1.030 1116 S HN 0.958 nan 8.310 nan 0.000 0.486 1117 E N 2.753 122.496 120.200 -0.762 0.000 2.065 1117 E HA -0.317 4.034 4.350 0.001 0.000 0.201 1117 E C 1.682 178.066 176.600 -0.359 0.000 1.016 1117 E CA 2.168 58.276 56.400 -0.486 0.000 0.818 1117 E CB -0.271 29.347 29.700 -0.136 0.000 0.749 1117 E HN 0.939 nan 8.360 nan 0.000 0.453 1118 E N -0.381 119.667 120.200 -0.254 0.000 2.209 1118 E HA -0.227 4.124 4.350 0.001 0.000 0.196 1118 E C 1.058 177.576 176.600 -0.138 0.000 0.993 1118 E CA 1.551 57.845 56.400 -0.177 0.000 0.819 1118 E CB -0.045 29.572 29.700 -0.138 0.000 0.745 1118 E HN 0.325 nan 8.360 nan 0.000 0.477 1119 D N -0.524 119.777 120.400 -0.166 0.000 2.417 1119 D HA 0.110 4.751 4.640 0.001 0.000 0.207 1119 D C 0.661 176.858 176.300 -0.171 0.000 1.075 1119 D CA 0.244 54.237 54.000 -0.012 0.000 0.851 1119 D CB 0.608 41.431 40.800 0.038 0.000 0.976 1119 D HN 0.273 nan 8.370 nan 0.000 0.505 1120 c N 0.833 119.162 118.600 -0.452 0.000 3.255 1120 c HA 0.713 5.283 4.570 0.001 0.000 0.282 1120 c C 0.813 174.471 174.090 -0.720 0.000 1.441 1120 c CA -0.891 55.144 56.329 -0.491 0.000 1.785 1120 c CB -0.426 41.864 42.510 -0.367 0.000 2.583 1120 c HN 0.170 nan 8.230 nan 0.000 0.615 1121 A N 0.879 123.160 122.820 -0.900 0.000 2.331 1121 A HA 0.887 5.208 4.320 0.001 0.000 0.320 1121 A C -1.089 175.974 177.584 -0.868 0.000 1.138 1121 A CA -0.042 51.638 52.037 -0.595 0.000 0.790 1121 A CB 0.652 19.530 19.000 -0.202 0.000 1.206 1121 A HN 0.269 nan 8.150 nan 0.000 0.470 1122 F N 0.692 120.724 119.950 0.137 0.000 2.576 1122 F HA 0.442 4.969 4.527 0.001 0.000 0.313 1122 F C 0.110 176.010 175.800 0.167 0.000 1.078 1122 F CA -0.852 57.244 58.000 0.160 0.000 0.921 1122 F CB 1.728 40.863 39.000 0.225 0.000 1.232 1122 F HN 0.445 nan 8.300 nan 0.000 0.459 1123 E N 1.544 121.920 120.200 0.294 0.000 2.180 1123 E HA 0.062 4.412 4.350 0.001 0.000 0.283 1123 E C -0.479 176.196 176.600 0.124 0.000 1.061 1123 E CA -0.205 56.296 56.400 0.169 0.000 0.861 1123 E CB 1.048 30.816 29.700 0.113 0.000 1.056 1123 E HN 0.628 nan 8.360 nan 0.000 0.407 1124 E N 2.967 123.210 120.200 0.071 0.000 2.152 1124 E HA 0.081 4.432 4.350 0.001 0.000 0.285 1124 E C -0.600 175.916 176.600 -0.139 0.000 1.043 1124 E CA -0.142 56.172 56.400 -0.143 0.000 0.839 1124 E CB 0.660 30.351 29.700 -0.016 0.000 1.069 1124 E HN 0.412 nan 8.360 nan 0.000 0.399 1125 E N 5.079 125.150 120.200 -0.215 0.000 2.234 1125 E HA 0.236 4.587 4.350 0.001 0.000 0.266 1125 E C -1.250 175.264 176.600 -0.142 0.000 0.877 1125 E CA -1.028 55.298 56.400 -0.123 0.000 0.758 1125 E CB 1.271 30.927 29.700 -0.073 0.000 1.170 1125 E HN 0.485 nan 8.360 nan 0.000 0.415 1126 I N 3.877 124.398 120.570 -0.082 0.000 2.441 1126 I HA 0.244 4.414 4.170 0.001 0.000 0.287 1126 I C -0.491 175.596 176.117 -0.051 0.000 1.049 1126 I CA -0.234 61.031 61.300 -0.060 0.000 1.381 1126 I CB 0.310 38.297 38.000 -0.022 0.000 1.409 1126 I HN 0.494 nan 8.210 nan 0.000 0.523 1127 R N 7.163 127.626 120.500 -0.061 0.000 2.607 1127 R HA 0.446 4.786 4.340 0.001 0.000 0.261 1127 R C -1.817 174.502 176.300 0.032 0.000 1.051 1127 R CA -2.274 53.801 56.100 -0.042 0.000 1.110 1127 R CB -0.540 29.666 30.300 -0.155 0.000 1.158 1127 R HN 0.363 nan 8.270 nan 0.000 0.543 1128 P HA -0.136 nan 4.420 nan 0.000 0.218 1128 P C 0.288 177.639 177.300 0.086 0.000 1.148 1128 P CA 1.292 64.426 63.100 0.056 0.000 0.822 1128 P CB 0.149 31.875 31.700 0.043 0.000 0.784 1129 D N -1.810 118.667 120.400 0.127 0.000 2.378 1129 D HA 0.030 4.670 4.640 0.001 0.000 0.227 1129 D C 1.431 177.924 176.300 0.322 0.000 1.012 1129 D CA 0.846 54.956 54.000 0.184 0.000 0.905 1129 D CB -1.096 39.778 40.800 0.123 0.000 0.895 1129 D HN 0.224 nan 8.370 nan 0.000 0.532 1130 G N -1.046 107.888 108.800 0.224 0.000 2.176 1130 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 1130 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 1130 G C -0.163 174.834 174.900 0.162 0.000 0.979 1130 G CA 0.276 45.474 45.100 0.162 0.000 0.641 1130 G HN 0.351 nan 8.290 nan 0.000 0.530 1131 Y N 0.737 121.050 120.300 0.021 0.000 2.374 1131 Y HA 0.639 5.189 4.550 0.001 0.000 0.322 1131 Y C 0.803 176.648 175.900 -0.090 0.000 1.275 1131 Y CA -1.295 56.816 58.100 0.019 0.000 1.307 1131 Y CB 0.711 39.208 38.460 0.061 0.000 1.282 1131 Y HN 0.061 nan 8.280 nan 0.000 0.509 1132 N N -0.250 118.516 118.700 0.109 0.000 2.430 1132 N HA 0.537 5.278 4.740 0.001 0.000 0.298 1132 N C -1.457 173.972 175.510 -0.135 0.000 1.130 1132 N CA -0.509 52.480 53.050 -0.102 0.000 0.894 1132 N CB 2.046 40.409 38.487 -0.208 0.000 1.209 1132 N HN 0.231 nan 8.380 nan 0.000 0.503 1133 V N 2.018 121.757 119.914 -0.291 0.000 2.540 1133 V HA 0.362 4.483 4.120 0.001 0.000 0.302 1133 V C -1.235 174.680 176.094 -0.298 0.000 1.035 1133 V CA -0.630 61.588 62.300 -0.136 0.000 0.873 1133 V CB 1.070 32.835 31.823 -0.096 0.000 0.992 1133 V HN 0.506 nan 8.190 nan 0.000 0.428 1134 Y N 4.347 124.695 120.300 0.080 0.000 2.356 1134 Y HA 0.562 5.113 4.550 0.001 0.000 0.334 1134 Y C 0.693 176.620 175.900 0.046 0.000 0.958 1134 Y CA -0.581 57.549 58.100 0.049 0.000 1.196 1134 Y CB 1.071 39.473 38.460 -0.097 0.000 1.137 1134 Y HN 0.424 nan 8.280 nan 0.000 0.485 1135 R N 1.443 122.080 120.500 0.227 0.000 2.474 1135 R HA 0.499 4.839 4.340 0.001 0.000 0.295 1135 R C -0.382 176.143 176.300 0.374 0.000 0.980 1135 R CA -0.816 55.419 56.100 0.225 0.000 0.934 1135 R CB 1.916 32.304 30.300 0.147 0.000 1.101 1135 R HN 0.502 nan 8.270 nan 0.000 0.469 1136 S N 0.990 116.902 115.700 0.354 0.000 2.429 1136 S HA 0.062 4.533 4.470 0.001 0.000 0.302 1136 S C 0.832 175.552 174.600 0.200 0.000 1.115 1136 S CA -0.560 57.868 58.200 0.380 0.000 1.095 1136 S CB 1.391 64.883 63.200 0.488 0.000 0.987 1136 S HN 0.670 nan 8.310 nan 0.000 0.474 1137 E N 4.432 124.705 120.200 0.122 0.000 2.031 1137 E HA -0.140 4.210 4.350 0.001 0.000 0.193 1137 E C 1.875 178.487 176.600 0.021 0.000 0.994 1137 E CA 1.739 58.175 56.400 0.060 0.000 0.800 1137 E CB -0.099 29.615 29.700 0.024 0.000 0.752 1137 E HN 0.770 nan 8.360 nan 0.000 0.447 1138 K N -0.665 119.714 120.400 -0.035 0.000 2.063 1138 K HA -0.194 4.127 4.320 0.001 0.000 0.208 1138 K C 1.747 178.216 176.600 -0.219 0.000 1.048 1138 K CA 1.671 57.856 56.287 -0.170 0.000 0.928 1138 K CB -0.188 32.124 32.500 -0.314 0.000 0.713 1138 K HN 0.356 nan 8.250 nan 0.000 0.442 1139 H N 0.174 119.265 119.070 0.035 0.000 2.548 1139 H HA 0.164 4.721 4.556 0.002 0.000 0.265 1139 H C 0.110 175.450 175.328 0.020 0.000 0.969 1139 H CA 0.324 56.389 56.048 0.029 0.000 1.155 1139 H CB 0.417 30.203 29.762 0.040 0.000 1.394 1139 H HN 0.188 nan 8.280 nan 0.000 0.570 1140 R N -0.018 120.554 120.500 0.119 0.000 3.516 1140 R HA -0.159 4.181 4.340 0.001 0.000 0.271 1140 R C -0.673 175.653 176.300 0.043 0.000 1.098 1140 R CA 0.443 56.600 56.100 0.095 0.000 0.732 1140 R CB -2.244 28.111 30.300 0.092 0.000 1.152 1140 R HN 0.308 nan 8.270 nan 0.000 0.455 1141 L N -0.487 120.740 121.223 0.006 0.000 2.469 1141 L HA 0.612 4.952 4.340 0.001 0.000 0.256 1141 L C -2.313 174.504 176.870 -0.089 0.000 1.006 1141 L CA -2.104 52.615 54.840 -0.202 0.000 0.832 1141 L CB 2.983 44.890 42.059 -0.254 0.000 1.421 1141 L HN -0.196 nan 8.230 nan 0.000 0.410 1142 P HA 0.229 nan 4.420 nan 0.000 0.285 1142 P C -0.693 176.576 177.300 -0.052 0.000 1.269 1142 P CA -0.468 62.623 63.100 -0.015 0.000 0.844 1142 P CB 1.768 33.502 31.700 0.057 0.000 1.094 1143 V N 1.508 121.371 119.914 -0.085 0.000 2.673 1143 V HA 0.259 4.380 4.120 0.001 0.000 0.303 1143 V C 0.967 177.128 176.094 0.112 0.000 1.046 1143 V CA 1.218 63.415 62.300 -0.172 0.000 1.126 1143 V CB 0.245 31.818 31.823 -0.417 0.000 0.934 1143 V HN 0.874 nan 8.190 nan 0.000 0.487 1144 S N 4.614 120.362 115.700 0.081 0.000 2.547 1144 S HA 0.500 4.971 4.470 0.001 0.000 0.270 1144 S C -0.615 174.064 174.600 0.132 0.000 1.150 1144 S CA -0.805 57.509 58.200 0.190 0.000 0.850 1144 S CB 1.469 64.716 63.200 0.078 0.000 1.118 1144 S HN 0.486 nan 8.310 nan 0.000 0.461 1145 L N 2.419 123.743 121.223 0.168 0.000 2.848 1145 L HA 0.337 4.678 4.340 0.001 0.000 0.240 1145 L C 0.645 177.538 176.870 0.038 0.000 1.232 1145 L CA -0.230 54.668 54.840 0.097 0.000 1.031 1145 L CB 0.170 42.308 42.059 0.130 0.000 1.338 1145 L HN 0.533 nan 8.230 nan 0.000 0.509 1146 S N 0.282 115.995 115.700 0.021 0.000 2.579 1146 S HA 0.189 4.659 4.470 0.001 0.000 0.275 1146 S C 0.703 175.298 174.600 -0.009 0.000 1.345 1146 S CA -0.417 57.781 58.200 -0.003 0.000 1.031 1146 S CB 1.093 64.282 63.200 -0.019 0.000 0.892 1146 S HN 0.489 nan 8.310 nan 0.000 0.529 1147 S N 1.936 117.629 115.700 -0.012 0.000 2.655 1147 S HA 0.562 5.032 4.470 0.001 0.000 0.265 1147 S C 1.430 176.019 174.600 -0.018 0.000 1.240 1147 S CA -0.363 57.830 58.200 -0.012 0.000 0.986 1147 S CB 0.672 63.866 63.200 -0.009 0.000 0.985 1147 S HN 0.786 nan 8.310 nan 0.000 0.562 1148 A N 1.215 124.026 122.820 -0.015 0.000 1.883 1148 A HA -0.137 4.184 4.320 0.001 0.000 0.217 1148 A C 2.148 179.721 177.584 -0.018 0.000 1.186 1148 A CA 1.798 53.826 52.037 -0.016 0.000 0.624 1148 A CB -1.017 17.976 19.000 -0.011 0.000 0.822 1148 A HN 0.893 nan 8.150 nan 0.000 0.444 1149 K N -0.643 119.746 120.400 -0.017 0.000 2.097 1149 K HA -0.156 4.164 4.320 0.001 0.000 0.206 1149 K C 2.251 178.832 176.600 -0.031 0.000 1.049 1149 K CA 1.583 57.859 56.287 -0.020 0.000 0.933 1149 K CB -0.194 32.297 32.500 -0.015 0.000 0.717 1149 K HN 0.623 nan 8.250 nan 0.000 0.442 1150 Q N 0.279 120.059 119.800 -0.034 0.000 2.230 1150 Q HA -0.057 4.283 4.340 0.001 0.000 0.202 1150 Q C 1.851 177.804 176.000 -0.078 0.000 0.963 1150 Q CA 0.807 56.578 55.803 -0.054 0.000 0.866 1150 Q CB 0.048 28.762 28.738 -0.040 0.000 0.931 1150 Q HN 0.229 nan 8.270 nan 0.000 0.452 1151 R N 0.565 121.033 120.500 -0.053 0.000 2.193 1151 R HA -0.141 4.199 4.340 0.001 0.000 0.229 1151 R C 2.023 178.302 176.300 -0.035 0.000 1.110 1151 R CA 0.837 56.908 56.100 -0.048 0.000 0.988 1151 R CB -0.067 30.212 30.300 -0.036 0.000 0.871 1151 R HN 0.299 nan 8.270 nan 0.000 0.458 1152 Q N 0.721 120.494 119.800 -0.045 0.000 2.364 1152 Q HA -0.076 4.265 4.340 0.001 0.000 0.207 1152 Q C 1.568 177.523 176.000 -0.076 0.000 0.970 1152 Q CA 0.748 56.528 55.803 -0.038 0.000 0.888 1152 Q CB 0.134 28.850 28.738 -0.035 0.000 0.951 1152 Q HN 0.416 nan 8.270 nan 0.000 0.469 1153 L N -0.599 120.533 121.223 -0.153 0.000 2.376 1153 L HA -0.136 4.204 4.340 0.001 0.000 0.219 1153 L C 1.843 178.518 176.870 -0.326 0.000 1.133 1153 L CA 0.437 55.090 54.840 -0.312 0.000 0.816 1153 L CB -0.425 41.288 42.059 -0.577 0.000 0.933 1153 L HN 0.300 nan 8.230 nan 0.000 0.449 1154 Y N 1.254 121.389 120.300 -0.275 0.000 2.293 1154 Y HA -0.187 4.364 4.550 0.001 0.000 0.291 1154 Y C 2.172 178.012 175.900 -0.099 0.000 1.137 1154 Y CA 1.467 59.459 58.100 -0.180 0.000 1.202 1154 Y CB 0.108 38.512 38.460 -0.094 0.000 0.990 1154 Y HN 0.032 nan 8.280 nan 0.000 0.537 1155 K N -1.568 118.782 120.400 -0.084 0.000 2.374 1155 K HA 0.165 4.486 4.320 0.001 0.000 0.202 1155 K C 1.546 178.093 176.600 -0.088 0.000 1.040 1155 K CA 0.581 56.806 56.287 -0.105 0.000 1.085 1155 K CB 0.110 32.601 32.500 -0.015 0.000 0.873 1155 K HN 0.318 nan 8.250 nan 0.000 0.539 1156 N N 1.387 120.030 118.700 -0.096 0.000 2.405 1156 N HA 0.005 4.746 4.740 0.001 0.000 0.175 1156 N C 1.525 177.001 175.510 -0.058 0.000 1.051 1156 N CA 0.226 53.234 53.050 -0.069 0.000 0.899 1156 N CB 0.032 38.477 38.487 -0.069 0.000 1.000 1156 N HN 0.107 nan 8.380 nan 0.000 0.451 1157 R N -2.532 117.914 120.500 -0.089 0.000 2.532 1157 R HA 0.285 4.626 4.340 0.001 0.000 0.312 1157 R C 0.879 177.213 176.300 0.056 0.000 0.923 1157 R CA 0.444 56.563 56.100 0.031 0.000 1.115 1157 R CB 1.070 31.483 30.300 0.190 0.000 1.703 1157 R HN 0.373 nan 8.270 nan 0.000 0.498 1158 G N 2.030 110.747 108.800 -0.138 0.000 2.137 1158 G HA2 -0.286 3.675 3.960 0.001 0.000 0.237 1158 G HA3 -0.286 3.675 3.960 0.001 0.000 0.237 1158 G C -0.146 174.682 174.900 -0.121 0.000 1.002 1158 G CA 0.651 45.602 45.100 -0.248 0.000 0.702 1158 G HN 0.354 nan 8.290 nan 0.000 0.515 1159 F N -2.109 117.775 119.950 -0.110 0.000 2.711 1159 F HA 0.847 5.375 4.527 0.001 0.000 0.313 1159 F C -1.241 174.700 175.800 0.235 0.000 1.141 1159 F CA -2.054 56.005 58.000 0.098 0.000 0.941 1159 F CB 1.178 40.180 39.000 0.004 0.000 1.349 1159 F HN 0.050 nan 8.300 nan 0.000 0.464 1160 L N 2.263 123.665 121.223 0.298 0.000 2.409 1160 L HA 0.546 4.886 4.340 0.001 0.000 0.272 1160 L C -2.659 174.330 176.870 0.199 0.000 0.980 1160 L CA -2.033 52.858 54.840 0.085 0.000 0.826 1160 L CB 2.540 44.642 42.059 0.072 0.000 1.268 1160 L HN 0.399 nan 8.230 nan 0.000 0.407 1161 P HA 0.131 nan 4.420 nan 0.000 0.269 1161 P C -0.109 177.192 177.300 0.001 0.000 1.215 1161 P CA -0.097 63.075 63.100 0.120 0.000 0.780 1161 P CB 0.412 32.160 31.700 0.081 0.000 0.898 1162 L N 0.349 121.510 121.223 -0.103 0.000 3.660 1162 L HA -0.250 4.090 4.340 0.001 0.000 0.440 1162 L C 0.642 177.346 176.870 -0.276 0.000 1.262 1162 L CA 0.857 55.560 54.840 -0.228 0.000 0.837 1162 L CB -2.536 39.454 42.059 -0.115 0.000 1.689 1162 L HN 0.534 nan 8.230 nan 0.000 0.890 1163 S N -3.868 111.693 115.700 -0.233 0.000 2.632 1163 S HA 0.140 4.611 4.470 0.001 0.000 0.237 1163 S C 0.510 175.089 174.600 -0.035 0.000 1.037 1163 S CA -0.397 57.791 58.200 -0.020 0.000 1.009 1163 S CB 0.264 63.567 63.200 0.171 0.000 0.974 1163 S HN 0.580 nan 8.310 nan 0.000 0.544 1164 H N 0.516 119.324 119.070 -0.437 0.000 2.594 1164 H HA 0.456 5.013 4.556 0.001 0.000 0.304 1164 H C -1.520 173.633 175.328 -0.290 0.000 1.068 1164 H CA -0.452 55.465 56.048 -0.218 0.000 1.308 1164 H CB 0.596 30.191 29.762 -0.280 0.000 1.409 1164 H HN 0.249 nan 8.280 nan 0.000 0.460 1165 F N 2.937 123.112 119.950 0.375 0.000 2.507 1165 F HA 0.185 4.712 4.527 -0.000 0.000 0.325 1165 F C -0.353 175.611 175.800 0.272 0.000 1.116 1165 F CA -0.987 57.220 58.000 0.346 0.000 0.930 1165 F CB 1.543 40.717 39.000 0.290 0.000 1.146 1165 F HN 0.311 nan 8.300 nan 0.000 0.447 1166 L N 6.252 127.655 121.223 0.300 0.000 2.265 1166 L HA 0.608 4.948 4.340 0.001 0.000 0.289 1166 L C -2.668 174.309 176.870 0.179 0.000 1.033 1166 L CA -2.565 52.279 54.840 0.007 0.000 0.814 1166 L CB 0.900 42.741 42.059 -0.363 0.000 1.203 1166 L HN 0.219 nan 8.230 nan 0.000 0.423 1167 P HA 0.197 nan 4.420 nan 0.000 0.275 1167 P C -0.773 176.618 177.300 0.151 0.000 1.276 1167 P CA 0.246 63.455 63.100 0.183 0.000 0.782 1167 P CB 0.419 32.215 31.700 0.160 0.000 0.851 1168 M N 3.650 123.383 119.600 0.223 0.000 2.264 1168 M HA 0.271 4.751 4.480 0.001 0.000 0.352 1168 M C -0.008 176.405 176.300 0.188 0.000 1.173 1168 M CA -0.879 54.540 55.300 0.198 0.000 1.075 1168 M CB 0.794 33.575 32.600 0.302 0.000 1.621 1168 M HN 0.109 nan 8.290 nan 0.000 0.457 1169 L N 5.439 126.732 121.223 0.116 0.000 2.439 1169 L HA 0.305 4.645 4.340 0.001 0.000 0.269 1169 L C -1.709 175.239 176.870 0.130 0.000 1.179 1169 L CA -1.014 53.888 54.840 0.103 0.000 0.828 1169 L CB -0.295 41.796 42.059 0.054 0.000 1.106 1169 L HN 0.433 nan 8.230 nan 0.000 0.467 1170 P HA 0.054 nan 4.420 nan 0.000 0.268 1170 P C 0.238 177.546 177.300 0.013 0.000 1.205 1170 P CA -0.154 63.029 63.100 0.139 0.000 0.771 1170 P CB 0.538 32.337 31.700 0.164 0.000 0.858 1171 M N 0.684 120.245 119.600 -0.066 0.000 2.686 1171 M HA 0.032 4.513 4.480 0.001 0.000 0.246 1171 M C 0.199 176.474 176.300 -0.041 0.000 1.096 1171 M CA 0.910 56.172 55.300 -0.065 0.000 1.076 1171 M CB 0.029 32.566 32.600 -0.106 0.000 1.504 1171 M HN 0.069 nan 8.290 nan 0.000 0.524 1172 V N -0.012 119.887 119.914 -0.025 0.000 2.686 1172 V HA 0.356 4.476 4.120 0.001 0.000 0.306 1172 V C -2.291 173.804 176.094 0.000 0.000 1.065 1172 V CA -1.803 60.487 62.300 -0.016 0.000 0.894 1172 V CB 1.908 33.718 31.823 -0.023 0.000 1.004 1172 V HN 0.017 nan 8.190 nan 0.000 0.424 1173 P HA 0.456 nan 4.420 nan 0.000 0.266 1173 P C -0.314 176.988 177.300 0.004 0.000 1.193 1173 P CA 0.727 63.829 63.100 0.003 0.000 0.770 1173 P CB 0.341 32.041 31.700 -0.000 0.000 0.836 1174 E N 0.325 120.529 120.200 0.005 0.000 2.389 1174 E HA 0.569 4.920 4.350 0.001 0.000 0.281 1174 E C -0.976 175.623 176.600 -0.001 0.000 1.072 1174 E CA -0.795 55.606 56.400 0.003 0.000 0.845 1174 E CB 1.171 30.875 29.700 0.007 0.000 1.239 1174 E HN 0.677 nan 8.360 nan 0.000 0.434 1175 E N 0.000 120.197 120.200 -0.005 0.000 2.725 1175 E HA 0.000 4.351 4.350 0.001 0.000 0.291 1175 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1175 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 1175 E HN 0.000 nan 8.360 nan 0.000 0.440