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 1o08_1_A DATA FIRST_RESID 1001 DATA SEQUENCE MFKAVLFDLD GVITDTAEYH FRAWKALAEE IGINGVDRQF NEQLKGVSRE DATA SEQUENCE DSLQKILDLA DKKVSAEEFK ELAKRKNDNY VKMIQDVSPA DVYPGILQLL DATA SEQUENCE KDLRSNKIKI ALASASKNGP FLLERMNLTG YFDAIADPAE VAASKPAPDI DATA SEQUENCE FIAAAHAVGV APSESIGLED SQAGIQAIKD SGALPIGVGR PEDLGDDIVI DATA SEQUENCE VPDTSHYTLE FLKEVWLQKQ K 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 1001 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.048 176.300 -0.419 0.000 1.140 1001 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 1001 M CB 0.000 32.693 32.600 0.156 0.000 1.302 1002 F N 0.890 120.182 119.950 -1.095 0.000 2.490 1002 F HA 0.606 5.138 4.527 0.009 0.000 0.336 1002 F C 0.817 176.319 175.800 -0.498 0.000 1.178 1002 F CA -0.050 57.287 58.000 -1.106 0.000 1.301 1002 F CB 0.403 38.385 39.000 -1.696 0.000 1.175 1002 F HN 0.095 nan 8.300 nan 0.000 0.593 1003 K N 0.898 121.193 120.400 -0.175 0.000 2.440 1003 K HA 0.559 4.884 4.320 0.008 0.000 0.207 1003 K C -0.534 176.054 176.600 -0.021 0.000 1.112 1003 K CA 0.097 56.306 56.287 -0.131 0.000 1.036 1003 K CB 1.100 33.557 32.500 -0.072 0.000 0.935 1003 K HN 0.773 nan 8.250 nan 0.000 0.564 1004 A N 0.687 123.550 122.820 0.070 0.000 2.594 1004 A HA 0.627 4.952 4.320 0.008 0.000 0.295 1004 A C -1.395 176.242 177.584 0.088 0.000 1.071 1004 A CA -0.585 51.503 52.037 0.084 0.000 0.685 1004 A CB 1.706 20.749 19.000 0.071 0.000 1.285 1004 A HN -0.089 nan 8.150 nan 0.000 0.405 1005 V N 2.390 122.348 119.914 0.073 0.000 2.540 1005 V HA 0.485 4.610 4.120 0.008 0.000 0.302 1005 V C -0.904 175.214 176.094 0.040 0.000 1.035 1005 V CA -0.594 61.669 62.300 -0.063 0.000 0.873 1005 V CB 1.590 33.303 31.823 -0.184 0.000 0.992 1005 V HN 0.693 nan 8.190 nan 0.000 0.428 1006 L N 5.087 126.309 121.223 -0.001 0.000 2.295 1006 L HA 0.535 4.880 4.340 0.008 0.000 0.281 1006 L C -0.756 176.249 176.870 0.224 0.000 1.018 1006 L CA 0.022 54.996 54.840 0.225 0.000 0.841 1006 L CB 0.685 42.958 42.059 0.356 0.000 1.218 1006 L HN 0.476 nan 8.230 nan 0.000 0.424 1007 F N 1.477 121.561 119.950 0.223 0.000 2.411 1007 F HA 0.233 4.764 4.527 0.008 0.000 0.350 1007 F C 1.073 176.993 175.800 0.200 0.000 1.114 1007 F CA -0.485 57.644 58.000 0.215 0.000 1.135 1007 F CB 1.031 40.205 39.000 0.289 0.000 1.120 1007 F HN 0.454 nan 8.300 nan 0.000 0.495 1008 D N 2.543 123.158 120.400 0.358 0.000 2.362 1008 D HA 0.049 4.694 4.640 0.008 0.000 0.238 1008 D C 0.583 177.054 176.300 0.285 0.000 1.212 1008 D CA 0.213 54.377 54.000 0.273 0.000 0.902 1008 D CB 0.903 41.870 40.800 0.278 0.000 1.180 1008 D HN 0.559 nan 8.370 nan 0.000 0.445 1009 L N 0.967 122.307 121.223 0.196 0.000 2.296 1009 L HA 0.177 4.522 4.340 0.008 0.000 0.193 1009 L C 0.004 176.986 176.870 0.187 0.000 1.123 1009 L CA -0.063 54.880 54.840 0.172 0.000 0.805 1009 L CB 0.040 42.158 42.059 0.098 0.000 1.004 1009 L HN 0.387 nan 8.230 nan 0.000 0.478 1010 D N 0.958 121.471 120.400 0.189 0.000 2.401 1010 D HA 0.237 4.882 4.640 0.008 0.000 0.254 1010 D C 0.850 177.277 176.300 0.211 0.000 1.192 1010 D CA 1.137 55.264 54.000 0.211 0.000 0.885 1010 D CB 0.952 41.932 40.800 0.300 0.000 1.147 1010 D HN 0.613 nan 8.370 nan 0.000 0.478 1011 G N 1.251 110.176 108.800 0.207 0.000 2.179 1011 G HA2 -0.293 3.672 3.960 0.008 0.000 0.260 1011 G HA3 -0.293 3.672 3.960 0.008 0.000 0.260 1011 G C 0.812 175.973 174.900 0.436 0.000 0.977 1011 G CA 0.311 45.596 45.100 0.309 0.000 0.641 1011 G HN 0.475 nan 8.290 nan 0.000 0.533 1012 V N -0.209 119.944 119.914 0.398 0.000 3.029 1012 V HA 0.337 4.462 4.120 0.008 0.000 0.230 1012 V C 2.370 178.784 176.094 0.533 0.000 1.254 1012 V CA 1.229 63.819 62.300 0.484 0.000 1.276 1012 V CB -0.057 32.009 31.823 0.405 0.000 1.080 1012 V HN 0.280 nan 8.190 nan 0.000 0.495 1013 I N -0.402 120.375 120.570 0.345 0.000 2.584 1013 I HA 0.057 4.233 4.170 0.008 0.000 0.255 1013 I C 1.102 177.238 176.117 0.032 0.000 1.145 1013 I CA 1.336 62.781 61.300 0.242 0.000 1.462 1013 I CB 0.520 38.620 38.000 0.167 0.000 1.102 1013 I HN 0.377 nan 8.210 nan 0.000 0.433 1014 T N -1.547 112.874 114.554 -0.222 0.000 2.739 1014 T HA 0.100 4.455 4.350 0.008 0.000 0.303 1014 T C -1.182 173.028 174.700 -0.816 0.000 1.389 1014 T CA -0.605 61.076 62.100 -0.699 0.000 1.001 1014 T CB 1.599 70.287 68.868 -0.300 0.000 1.436 1014 T HN -0.092 nan 8.240 nan 0.000 0.500 1015 D N 0.810 120.714 120.400 -0.827 0.000 2.663 1015 D HA 0.159 4.804 4.640 0.008 0.000 0.243 1015 D C 1.638 177.764 176.300 -0.290 0.000 1.218 1015 D CA 0.452 54.194 54.000 -0.430 0.000 0.846 1015 D CB -0.239 40.378 40.800 -0.305 0.000 1.014 1015 D HN 0.587 nan 8.370 nan 0.000 0.476 1016 T N -3.594 110.872 114.554 -0.146 0.000 3.113 1016 T HA 0.114 4.469 4.350 0.008 0.000 0.256 1016 T C 1.967 176.791 174.700 0.207 0.000 1.131 1016 T CA 0.451 62.558 62.100 0.011 0.000 1.074 1016 T CB 0.169 69.147 68.868 0.184 0.000 0.944 1016 T HN 0.100 nan 8.240 nan 0.000 0.516 1017 A N 2.032 124.977 122.820 0.209 0.000 1.978 1017 A HA -0.123 4.202 4.320 0.008 0.000 0.220 1017 A C 2.298 180.061 177.584 0.297 0.000 1.170 1017 A CA 1.876 54.088 52.037 0.291 0.000 0.636 1017 A CB -0.727 18.401 19.000 0.213 0.000 0.810 1017 A HN 0.545 nan 8.150 nan 0.000 0.448 1018 E N -0.757 119.548 120.200 0.174 0.000 2.110 1018 E HA -0.175 4.180 4.350 0.008 0.000 0.193 1018 E C 1.651 178.456 176.600 0.342 0.000 0.988 1018 E CA 1.625 58.162 56.400 0.227 0.000 0.804 1018 E CB -0.498 29.233 29.700 0.053 0.000 0.745 1018 E HN 0.780 nan 8.360 nan 0.000 0.458 1019 Y N -1.086 119.348 120.300 0.223 0.000 2.263 1019 Y HA -0.156 4.397 4.550 0.005 0.000 0.292 1019 Y C 2.536 178.574 175.900 0.230 0.000 1.130 1019 Y CA 0.717 58.923 58.100 0.176 0.000 1.179 1019 Y CB -0.024 38.494 38.460 0.098 0.000 0.998 1019 Y HN 0.226 nan 8.280 nan 0.000 0.532 1020 H N -0.817 118.513 119.070 0.432 0.000 2.353 1020 H HA -0.200 4.360 4.556 0.008 0.000 0.300 1020 H C 2.066 177.583 175.328 0.314 0.000 1.090 1020 H CA 1.745 57.896 56.048 0.170 0.000 1.327 1020 H CB -0.664 29.169 29.762 0.117 0.000 1.383 1020 H HN 0.351 nan 8.280 nan 0.000 0.508 1021 F N 2.234 122.406 119.950 0.371 0.000 2.069 1021 F HA -0.190 4.344 4.527 0.012 0.000 0.298 1021 F C 2.506 178.468 175.800 0.269 0.000 1.113 1021 F CA 1.426 59.617 58.000 0.317 0.000 1.214 1021 F CB -0.348 38.791 39.000 0.231 0.000 0.978 1021 F HN -0.101 nan 8.300 nan 0.000 0.474 1022 R N 0.278 120.721 120.500 -0.095 0.000 2.091 1022 R HA -0.128 4.217 4.340 0.008 0.000 0.238 1022 R C 2.460 178.676 176.300 -0.139 0.000 1.136 1022 R CA 1.410 57.351 56.100 -0.264 0.000 0.959 1022 R CB -0.949 29.336 30.300 -0.025 0.000 0.856 1022 R HN 0.433 nan 8.270 nan 0.000 0.437 1023 A N 0.112 122.911 122.820 -0.034 0.000 1.897 1023 A HA -0.139 4.186 4.320 0.008 0.000 0.215 1023 A C 1.803 179.316 177.584 -0.119 0.000 1.181 1023 A CA 0.820 52.791 52.037 -0.110 0.000 0.620 1023 A CB -0.763 18.151 19.000 -0.143 0.000 0.821 1023 A HN 0.447 nan 8.150 nan 0.000 0.443 1024 W N 0.110 121.429 121.300 0.032 0.000 2.388 1024 W HA -0.084 4.579 4.660 0.004 0.000 0.294 1024 W C 2.391 178.907 176.519 -0.005 0.000 1.212 1024 W CA 1.347 58.714 57.345 0.037 0.000 1.271 1024 W CB 0.113 29.639 29.460 0.110 0.000 1.126 1024 W HN 0.280 nan 8.180 nan 0.000 0.535 1025 K N 0.667 121.145 120.400 0.130 0.000 2.057 1025 K HA -0.184 4.141 4.320 0.008 0.000 0.207 1025 K C 2.163 178.763 176.600 -0.001 0.000 1.049 1025 K CA 1.602 57.892 56.287 0.005 0.000 0.931 1025 K CB -0.376 31.962 32.500 -0.269 0.000 0.714 1025 K HN 0.077 nan 8.250 nan 0.000 0.440 1026 A N 1.413 124.210 122.820 -0.039 0.000 1.902 1026 A HA -0.168 4.157 4.320 0.008 0.000 0.217 1026 A C 2.053 179.636 177.584 -0.001 0.000 1.181 1026 A CA 1.384 53.400 52.037 -0.034 0.000 0.623 1026 A CB -0.646 18.316 19.000 -0.062 0.000 0.818 1026 A HN 0.389 nan 8.150 nan 0.000 0.443 1027 L N -0.168 121.072 121.223 0.027 0.000 1.989 1027 L HA -0.100 4.245 4.340 0.008 0.000 0.211 1027 L C 2.746 179.664 176.870 0.080 0.000 1.071 1027 L CA 2.329 57.203 54.840 0.056 0.000 0.749 1027 L CB -0.952 41.169 42.059 0.104 0.000 0.890 1027 L HN 0.362 nan 8.230 nan 0.000 0.431 1028 A N -0.854 122.039 122.820 0.120 0.000 1.883 1028 A HA -0.266 4.059 4.320 0.008 0.000 0.217 1028 A C 2.189 179.793 177.584 0.033 0.000 1.186 1028 A CA 2.043 54.127 52.037 0.078 0.000 0.624 1028 A CB -0.765 18.282 19.000 0.078 0.000 0.822 1028 A HN 0.627 nan 8.150 nan 0.000 0.444 1029 E N -0.545 119.669 120.200 0.023 0.000 2.153 1029 E HA -0.200 4.155 4.350 0.008 0.000 0.194 1029 E C 1.975 178.577 176.600 0.004 0.000 0.988 1029 E CA 1.178 57.582 56.400 0.006 0.000 0.811 1029 E CB -0.183 29.517 29.700 -0.000 0.000 0.746 1029 E HN 0.740 nan 8.360 nan 0.000 0.466 1030 E N 0.546 120.749 120.200 0.006 0.000 2.160 1030 E HA -0.175 4.180 4.350 0.008 0.000 0.195 1030 E C 1.912 178.515 176.600 0.006 0.000 0.991 1030 E CA 1.087 57.488 56.400 0.002 0.000 0.810 1030 E CB -0.168 29.531 29.700 -0.002 0.000 0.742 1030 E HN 0.434 nan 8.360 nan 0.000 0.466 1031 I N -3.611 116.966 120.570 0.012 0.000 3.855 1031 I HA 0.383 4.558 4.170 0.008 0.000 0.327 1031 I C 0.934 177.055 176.117 0.007 0.000 1.359 1031 I CA 0.235 61.542 61.300 0.012 0.000 1.142 1031 I CB 0.132 38.144 38.000 0.020 0.000 1.041 1031 I HN 0.059 nan 8.210 nan 0.000 0.403 1032 G N 2.304 111.106 108.800 0.002 0.000 2.160 1032 G HA2 -0.254 3.711 3.960 0.008 0.000 0.251 1032 G HA3 -0.254 3.711 3.960 0.008 0.000 0.251 1032 G C -0.030 174.863 174.900 -0.011 0.000 1.008 1032 G CA 0.173 45.271 45.100 -0.003 0.000 0.724 1032 G HN 0.536 nan 8.290 nan 0.000 0.514 1033 I N 0.387 120.948 120.570 -0.014 0.000 2.328 1033 I HA 0.272 4.447 4.170 0.008 0.000 0.287 1033 I C 0.761 176.853 176.117 -0.041 0.000 1.012 1033 I CA -0.520 60.758 61.300 -0.038 0.000 1.195 1033 I CB 1.160 39.134 38.000 -0.044 0.000 1.350 1033 I HN 0.129 nan 8.210 nan 0.000 0.464 1034 N N 3.688 122.358 118.700 -0.050 0.000 2.203 1034 N HA 0.086 4.831 4.740 0.008 0.000 0.207 1034 N C 1.631 177.111 175.510 -0.050 0.000 1.130 1034 N CA -0.117 52.913 53.050 -0.032 0.000 0.861 1034 N CB 0.767 39.245 38.487 -0.016 0.000 1.005 1034 N HN 0.779 nan 8.380 nan 0.000 0.507 1035 G N 0.155 108.879 108.800 -0.127 0.000 2.920 1035 G HA2 0.008 3.973 3.960 0.008 0.000 0.208 1035 G HA3 0.008 3.973 3.960 0.008 0.000 0.208 1035 G C 0.379 175.151 174.900 -0.213 0.000 1.159 1035 G CA 0.003 44.984 45.100 -0.199 0.000 0.784 1035 G HN 0.081 nan 8.290 nan 0.000 0.535 1036 V N 3.132 123.005 119.914 -0.068 0.000 2.223 1036 V HA 0.185 4.310 4.120 0.008 0.000 0.249 1036 V C -0.185 176.119 176.094 0.351 0.000 1.233 1036 V CA -0.727 61.688 62.300 0.191 0.000 1.131 1036 V CB -0.405 31.573 31.823 0.258 0.000 1.298 1036 V HN 0.434 nan 8.190 nan 0.000 0.498 1037 D N 2.949 123.552 120.400 0.338 0.000 2.487 1037 D HA 0.316 4.961 4.640 0.008 0.000 0.262 1037 D C 1.120 177.576 176.300 0.261 0.000 1.130 1037 D CA -1.024 53.186 54.000 0.351 0.000 1.038 1037 D CB 0.963 41.881 40.800 0.197 0.000 1.142 1037 D HN 0.011 nan 8.370 nan 0.000 0.575 1038 R N -0.934 119.583 120.500 0.028 0.000 2.105 1038 R HA -0.181 4.164 4.340 0.008 0.000 0.239 1038 R C 2.122 178.351 176.300 -0.118 0.000 1.135 1038 R CA 1.636 57.559 56.100 -0.296 0.000 0.967 1038 R CB -0.261 29.872 30.300 -0.278 0.000 0.861 1038 R HN 0.628 nan 8.270 nan 0.000 0.442 1039 Q N 0.095 119.894 119.800 -0.002 0.000 2.050 1039 Q HA -0.210 4.135 4.340 0.008 0.000 0.202 1039 Q C 1.877 177.907 176.000 0.051 0.000 0.980 1039 Q CA 1.630 57.444 55.803 0.017 0.000 0.840 1039 Q CB -0.157 28.610 28.738 0.048 0.000 0.898 1039 Q HN 0.303 nan 8.270 nan 0.000 0.424 1040 F N 1.672 121.622 119.950 -0.000 0.000 2.171 1040 F HA -0.180 4.352 4.527 0.009 0.000 0.300 1040 F C 1.963 177.766 175.800 0.005 0.000 1.090 1040 F CA 1.675 59.682 58.000 0.011 0.000 1.293 1040 F CB -0.386 38.637 39.000 0.038 0.000 1.013 1040 F HN 0.201 nan 8.300 nan 0.000 0.486 1041 N N 0.367 119.090 118.700 0.039 0.000 2.364 1041 N HA -0.180 4.565 4.740 0.008 0.000 0.183 1041 N C 1.431 176.852 175.510 -0.149 0.000 1.022 1041 N CA 0.955 53.989 53.050 -0.027 0.000 0.883 1041 N CB -0.112 38.389 38.487 0.023 0.000 0.965 1041 N HN 0.369 nan 8.380 nan 0.000 0.438 1042 E N 0.843 120.945 120.200 -0.163 0.000 2.204 1042 E HA -0.158 4.197 4.350 0.008 0.000 0.195 1042 E C 1.496 177.984 176.600 -0.186 0.000 0.990 1042 E CA 0.808 57.124 56.400 -0.140 0.000 0.821 1042 E CB -0.116 29.520 29.700 -0.106 0.000 0.750 1042 E HN 0.619 nan 8.360 nan 0.000 0.477 1043 Q N -0.269 119.338 119.800 -0.322 0.000 2.435 1043 Q HA 0.076 4.421 4.340 0.008 0.000 0.207 1043 Q C 1.983 177.784 176.000 -0.332 0.000 0.956 1043 Q CA 0.357 55.948 55.803 -0.355 0.000 0.917 1043 Q CB 0.222 28.647 28.738 -0.522 0.000 0.997 1043 Q HN 0.248 nan 8.270 nan 0.000 0.497 1044 L N -0.049 120.986 121.223 -0.314 0.000 2.463 1044 L HA 0.099 4.444 4.340 0.008 0.000 0.219 1044 L C 0.415 177.214 176.870 -0.119 0.000 1.088 1044 L CA 0.078 54.779 54.840 -0.231 0.000 0.849 1044 L CB 0.125 42.060 42.059 -0.207 0.000 1.012 1044 L HN -0.010 nan 8.230 nan 0.000 0.468 1045 K N 0.772 121.127 120.400 -0.074 0.000 2.448 1045 K HA 0.182 4.507 4.320 0.008 0.000 0.278 1045 K C 1.123 177.710 176.600 -0.022 0.000 1.009 1045 K CA 0.776 57.053 56.287 -0.017 0.000 0.995 1045 K CB 0.443 32.946 32.500 0.006 0.000 0.917 1045 K HN 0.234 nan 8.250 nan 0.000 0.481 1046 G N 1.103 109.897 108.800 -0.010 0.000 2.234 1046 G HA2 -0.260 3.705 3.960 0.008 0.000 0.260 1046 G HA3 -0.260 3.705 3.960 0.008 0.000 0.260 1046 G C 0.184 175.074 174.900 -0.018 0.000 0.987 1046 G CA 0.123 45.227 45.100 0.007 0.000 0.625 1046 G HN 0.431 nan 8.290 nan 0.000 0.532 1047 V N 2.282 122.165 119.914 -0.051 0.000 2.607 1047 V HA 0.588 4.713 4.120 0.008 0.000 0.289 1047 V C 1.387 177.451 176.094 -0.049 0.000 1.053 1047 V CA 0.042 62.308 62.300 -0.057 0.000 0.996 1047 V CB 1.552 33.315 31.823 -0.100 0.000 0.995 1047 V HN 0.980 nan 8.190 nan 0.000 0.476 1048 S N 4.920 120.609 115.700 -0.019 0.000 2.587 1048 S HA 0.107 4.582 4.470 0.008 0.000 0.260 1048 S C 1.241 175.872 174.600 0.052 0.000 1.353 1048 S CA 0.134 58.342 58.200 0.014 0.000 0.995 1048 S CB 0.474 63.693 63.200 0.032 0.000 0.912 1048 S HN 0.712 nan 8.310 nan 0.000 0.568 1049 R N 0.671 121.242 120.500 0.119 0.000 2.080 1049 R HA -0.160 4.185 4.340 0.008 0.000 0.236 1049 R C 1.991 178.423 176.300 0.219 0.000 1.137 1049 R CA 2.224 58.484 56.100 0.267 0.000 0.943 1049 R CB -0.557 29.870 30.300 0.212 0.000 0.846 1049 R HN 0.836 nan 8.270 nan 0.000 0.431 1050 E N 0.280 120.586 120.200 0.177 0.000 2.106 1050 E HA -0.131 4.224 4.350 0.008 0.000 0.192 1050 E C 1.608 178.321 176.600 0.188 0.000 0.984 1050 E CA 1.305 57.858 56.400 0.255 0.000 0.806 1050 E CB -0.116 29.773 29.700 0.315 0.000 0.750 1050 E HN 0.371 nan 8.360 nan 0.000 0.458 1051 D N -0.237 120.209 120.400 0.077 0.000 2.149 1051 D HA -0.024 4.622 4.640 0.008 0.000 0.201 1051 D C 1.805 178.050 176.300 -0.092 0.000 0.972 1051 D CA 0.817 54.826 54.000 0.016 0.000 0.835 1051 D CB -0.167 40.630 40.800 -0.005 0.000 0.966 1051 D HN -0.003 nan 8.370 nan 0.000 0.476 1052 S N 0.599 116.168 115.700 -0.220 0.000 2.348 1052 S HA -0.146 4.329 4.470 0.008 0.000 0.221 1052 S C 1.842 176.034 174.600 -0.680 0.000 1.033 1052 S CA 0.525 58.392 58.200 -0.554 0.000 1.010 1052 S CB -0.325 62.322 63.200 -0.920 0.000 0.891 1052 S HN 0.188 nan 8.310 nan 0.000 0.442 1053 L N 1.891 122.744 121.223 -0.617 0.000 2.042 1053 L HA -0.119 4.226 4.340 0.008 0.000 0.210 1053 L C 2.302 179.104 176.870 -0.113 0.000 1.076 1053 L CA 1.921 56.515 54.840 -0.410 0.000 0.749 1053 L CB -0.880 40.989 42.059 -0.316 0.000 0.893 1053 L HN 0.206 nan 8.230 nan 0.000 0.432 1054 Q N -0.251 119.590 119.800 0.068 0.000 2.172 1054 Q HA -0.177 4.168 4.340 0.008 0.000 0.200 1054 Q C 2.180 178.219 176.000 0.065 0.000 0.964 1054 Q CA 1.673 57.577 55.803 0.168 0.000 0.855 1054 Q CB -0.113 28.745 28.738 0.201 0.000 0.918 1054 Q HN 0.504 nan 8.270 nan 0.000 0.444 1055 K N -0.290 120.114 120.400 0.008 0.000 2.097 1055 K HA -0.106 4.220 4.320 0.008 0.000 0.206 1055 K C 1.960 178.657 176.600 0.161 0.000 1.049 1055 K CA 1.468 57.797 56.287 0.069 0.000 0.933 1055 K CB -0.143 32.358 32.500 0.001 0.000 0.717 1055 K HN 0.290 nan 8.250 nan 0.000 0.442 1056 I N 0.894 121.501 120.570 0.060 0.000 2.286 1056 I HA -0.256 3.919 4.170 0.008 0.000 0.245 1056 I C 2.029 178.144 176.117 -0.003 0.000 1.104 1056 I CA 1.073 62.385 61.300 0.021 0.000 1.397 1056 I CB -0.154 37.825 38.000 -0.034 0.000 1.072 1056 I HN 0.093 nan 8.210 nan 0.000 0.417 1057 L N 0.259 121.498 121.223 0.026 0.000 2.275 1057 L HA -0.194 4.151 4.340 0.008 0.000 0.215 1057 L C 1.768 178.662 176.870 0.041 0.000 1.119 1057 L CA 0.831 55.699 54.840 0.047 0.000 0.790 1057 L CB -0.635 41.489 42.059 0.109 0.000 0.919 1057 L HN 0.242 nan 8.230 nan 0.000 0.443 1058 D N 0.246 120.675 120.400 0.048 0.000 2.309 1058 D HA -0.125 4.520 4.640 0.008 0.000 0.212 1058 D C 2.203 178.513 176.300 0.016 0.000 0.968 1058 D CA 0.990 55.015 54.000 0.042 0.000 0.882 1058 D CB 0.007 40.845 40.800 0.063 0.000 0.918 1058 D HN 0.341 nan 8.370 nan 0.000 0.503 1059 L N -0.159 121.052 121.223 -0.020 0.000 2.465 1059 L HA 0.077 4.422 4.340 0.008 0.000 0.224 1059 L C 1.122 177.966 176.870 -0.043 0.000 1.145 1059 L CA 0.013 54.813 54.840 -0.068 0.000 0.834 1059 L CB -0.165 41.788 42.059 -0.178 0.000 0.944 1059 L HN -0.094 nan 8.230 nan 0.000 0.451 1060 A N -0.650 122.158 122.820 -0.019 0.000 2.306 1060 A HA 0.290 4.615 4.320 0.008 0.000 0.330 1060 A C 0.294 177.879 177.584 0.002 0.000 1.146 1060 A CA -0.610 51.422 52.037 -0.009 0.000 0.827 1060 A CB 0.708 19.708 19.000 0.001 0.000 1.178 1060 A HN 0.040 nan 8.150 nan 0.000 0.490 1061 D N 0.232 120.633 120.400 0.002 0.000 2.194 1061 D HA -0.014 4.631 4.640 0.008 0.000 0.204 1061 D C 0.659 176.965 176.300 0.010 0.000 0.964 1061 D CA 1.136 55.139 54.000 0.005 0.000 0.846 1061 D CB 0.249 41.050 40.800 0.002 0.000 0.962 1061 D HN 0.629 nan 8.370 nan 0.000 0.490 1062 K N 1.092 121.499 120.400 0.012 0.000 2.098 1062 K HA 0.292 4.617 4.320 0.008 0.000 0.258 1062 K C -0.455 176.160 176.600 0.025 0.000 0.973 1062 K CA -0.585 55.712 56.287 0.016 0.000 0.898 1062 K CB 1.573 34.082 32.500 0.015 0.000 1.057 1062 K HN -0.333 nan 8.250 nan 0.000 0.447 1063 K N 1.525 121.942 120.400 0.028 0.000 2.098 1063 K HA 0.218 4.543 4.320 0.008 0.000 0.261 1063 K C -0.285 176.345 176.600 0.051 0.000 0.987 1063 K CA -0.947 55.365 56.287 0.041 0.000 0.916 1063 K CB 1.673 34.191 32.500 0.030 0.000 1.039 1063 K HN 0.511 nan 8.250 nan 0.000 0.455 1064 V N -0.730 119.232 119.914 0.080 0.000 2.904 1064 V HA 0.363 4.488 4.120 0.008 0.000 0.305 1064 V C 0.280 176.429 176.094 0.091 0.000 1.067 1064 V CA -0.834 61.520 62.300 0.090 0.000 1.044 1064 V CB 1.469 33.364 31.823 0.120 0.000 1.050 1064 V HN 0.885 nan 8.190 nan 0.000 0.475 1065 S N 2.373 118.121 115.700 0.079 0.000 2.600 1065 S HA 0.526 5.001 4.470 0.008 0.000 0.265 1065 S C 1.349 176.008 174.600 0.100 0.000 1.325 1065 S CA -0.028 58.212 58.200 0.067 0.000 1.002 1065 S CB 1.084 64.315 63.200 0.052 0.000 0.921 1065 S HN 1.811 nan 8.310 nan 0.000 0.554 1066 A N 0.704 123.563 122.820 0.065 0.000 1.940 1066 A HA -0.135 4.190 4.320 0.008 0.000 0.219 1066 A C 2.149 179.809 177.584 0.128 0.000 1.176 1066 A CA 1.788 53.870 52.037 0.075 0.000 0.631 1066 A CB -1.200 17.810 19.000 0.017 0.000 0.814 1066 A HN 1.026 nan 8.150 nan 0.000 0.446 1067 E N -0.339 119.914 120.200 0.089 0.000 2.051 1067 E HA -0.265 4.090 4.350 0.008 0.000 0.192 1067 E C 2.037 178.696 176.600 0.098 0.000 0.991 1067 E CA 1.459 57.908 56.400 0.082 0.000 0.799 1067 E CB -0.189 29.543 29.700 0.052 0.000 0.748 1067 E HN 0.766 nan 8.360 nan 0.000 0.449 1068 E N -0.486 119.775 120.200 0.101 0.000 2.106 1068 E HA -0.194 4.161 4.350 0.008 0.000 0.192 1068 E C 1.905 178.576 176.600 0.119 0.000 0.984 1068 E CA 0.876 57.329 56.400 0.089 0.000 0.806 1068 E CB -0.263 29.484 29.700 0.078 0.000 0.750 1068 E HN 0.332 nan 8.360 nan 0.000 0.458 1069 F N 1.801 121.773 119.950 0.037 0.000 2.065 1069 F HA -0.254 4.280 4.527 0.011 0.000 0.298 1069 F C 2.353 178.187 175.800 0.056 0.000 1.112 1069 F CA 2.146 60.175 58.000 0.049 0.000 1.212 1069 F CB -0.098 38.926 39.000 0.039 0.000 0.975 1069 F HN -0.110 nan 8.300 nan 0.000 0.476 1070 K N 0.174 120.740 120.400 0.277 0.000 2.063 1070 K HA -0.251 4.074 4.320 0.008 0.000 0.208 1070 K C 2.309 178.937 176.600 0.047 0.000 1.048 1070 K CA 1.665 58.050 56.287 0.164 0.000 0.928 1070 K CB -0.390 32.203 32.500 0.156 0.000 0.713 1070 K HN 0.309 nan 8.250 nan 0.000 0.442 1071 E N 0.933 121.156 120.200 0.038 0.000 2.077 1071 E HA -0.197 4.158 4.350 0.008 0.000 0.193 1071 E C 2.049 178.633 176.600 -0.026 0.000 0.989 1071 E CA 1.156 57.560 56.400 0.007 0.000 0.800 1071 E CB -0.085 29.623 29.700 0.014 0.000 0.746 1071 E HN 0.358 nan 8.360 nan 0.000 0.452 1072 L N 0.272 121.466 121.223 -0.048 0.000 2.046 1072 L HA -0.164 4.181 4.340 0.008 0.000 0.208 1072 L C 2.746 179.571 176.870 -0.076 0.000 1.077 1072 L CA 1.185 55.988 54.840 -0.063 0.000 0.747 1072 L CB -0.503 41.508 42.059 -0.081 0.000 0.896 1072 L HN 0.118 nan 8.230 nan 0.000 0.432 1073 A N 0.071 122.822 122.820 -0.115 0.000 1.902 1073 A HA -0.258 4.067 4.320 0.008 0.000 0.217 1073 A C 2.392 179.936 177.584 -0.067 0.000 1.181 1073 A CA 1.987 53.991 52.037 -0.055 0.000 0.623 1073 A CB -0.445 18.523 19.000 -0.053 0.000 0.818 1073 A HN 0.347 nan 8.150 nan 0.000 0.443 1074 K N -0.453 119.919 120.400 -0.047 0.000 2.097 1074 K HA -0.149 4.176 4.320 0.008 0.000 0.205 1074 K C 2.314 178.869 176.600 -0.075 0.000 1.050 1074 K CA 1.297 57.556 56.287 -0.046 0.000 0.938 1074 K CB -0.204 32.283 32.500 -0.022 0.000 0.718 1074 K HN 0.433 nan 8.250 nan 0.000 0.442 1075 R N 0.999 121.451 120.500 -0.080 0.000 2.070 1075 R HA -0.149 4.196 4.340 0.008 0.000 0.233 1075 R C 2.388 178.606 176.300 -0.137 0.000 1.137 1075 R CA 1.626 57.672 56.100 -0.089 0.000 0.945 1075 R CB -0.178 30.081 30.300 -0.068 0.000 0.845 1075 R HN 0.051 nan 8.270 nan 0.000 0.430 1076 K N 0.745 121.021 120.400 -0.207 0.000 2.032 1076 K HA -0.214 4.111 4.320 0.008 0.000 0.209 1076 K C 1.680 178.106 176.600 -0.291 0.000 1.048 1076 K CA 2.108 58.176 56.287 -0.364 0.000 0.927 1076 K CB -0.442 31.587 32.500 -0.785 0.000 0.712 1076 K HN 0.139 nan 8.250 nan 0.000 0.441 1077 N N 1.235 119.805 118.700 -0.218 0.000 2.120 1077 N HA -0.142 4.603 4.740 0.008 0.000 0.188 1077 N C 1.310 176.782 175.510 -0.062 0.000 1.024 1077 N CA 1.799 54.788 53.050 -0.102 0.000 0.852 1077 N CB -0.177 38.275 38.487 -0.059 0.000 1.003 1077 N HN 0.165 nan 8.380 nan 0.000 0.424 1078 D N -0.436 119.910 120.400 -0.090 0.000 2.144 1078 D HA -0.145 4.500 4.640 0.008 0.000 0.199 1078 D C 1.534 177.766 176.300 -0.114 0.000 0.984 1078 D CA 0.730 54.672 54.000 -0.096 0.000 0.834 1078 D CB -0.527 40.221 40.800 -0.087 0.000 0.955 1078 D HN 0.382 nan 8.370 nan 0.000 0.465 1079 N N -0.117 118.514 118.700 -0.116 0.000 2.106 1079 N HA -0.211 4.534 4.740 0.008 0.000 0.188 1079 N C 1.810 177.232 175.510 -0.147 0.000 1.029 1079 N CA 0.971 53.943 53.050 -0.130 0.000 0.848 1079 N CB -0.523 37.886 38.487 -0.129 0.000 1.007 1079 N HN 0.163 nan 8.380 nan 0.000 0.423 1080 Y N 0.723 120.875 120.300 -0.247 0.000 2.165 1080 Y HA -0.151 4.402 4.550 0.006 0.000 0.286 1080 Y C 2.172 177.927 175.900 -0.241 0.000 1.155 1080 Y CA 1.577 59.519 58.100 -0.263 0.000 1.164 1080 Y CB -0.549 37.747 38.460 -0.272 0.000 0.978 1080 Y HN -0.041 nan 8.280 nan 0.000 0.513 1081 V N 0.652 120.411 119.914 -0.258 0.000 2.407 1081 V HA -0.317 3.808 4.120 0.008 0.000 0.248 1081 V C 2.288 178.171 176.094 -0.351 0.000 1.055 1081 V CA 2.282 64.374 62.300 -0.347 0.000 1.049 1081 V CB -0.562 31.111 31.823 -0.250 0.000 0.662 1081 V HN 0.356 nan 8.190 nan 0.000 0.455 1082 K N -0.613 119.620 120.400 -0.277 0.000 2.057 1082 K HA -0.123 4.202 4.320 0.008 0.000 0.207 1082 K C 2.170 178.587 176.600 -0.304 0.000 1.049 1082 K CA 1.566 57.709 56.287 -0.240 0.000 0.931 1082 K CB -0.250 32.139 32.500 -0.186 0.000 0.714 1082 K HN 0.387 nan 8.250 nan 0.000 0.440 1083 M N 0.700 120.045 119.600 -0.425 0.000 2.213 1083 M HA -0.126 4.359 4.480 0.008 0.000 0.263 1083 M C 1.991 177.906 176.300 -0.642 0.000 1.062 1083 M CA 1.416 56.353 55.300 -0.606 0.000 1.105 1083 M CB -0.295 31.805 32.600 -0.834 0.000 1.385 1083 M HN 0.230 nan 8.290 nan 0.000 0.417 1084 I N -2.883 117.368 120.570 -0.531 0.000 3.812 1084 I HA 0.017 4.192 4.170 0.008 0.000 0.320 1084 I C 1.566 177.665 176.117 -0.029 0.000 1.276 1084 I CA -0.007 61.131 61.300 -0.270 0.000 1.164 1084 I CB -0.269 37.557 38.000 -0.289 0.000 1.009 1084 I HN 0.127 nan 8.210 nan 0.000 0.431 1085 Q N 1.533 121.299 119.800 -0.056 0.000 2.170 1085 Q HA -0.135 4.210 4.340 0.008 0.000 0.203 1085 Q C 0.879 176.906 176.000 0.046 0.000 0.976 1085 Q CA 1.394 57.241 55.803 0.073 0.000 0.858 1085 Q CB -0.194 28.544 28.738 -0.001 0.000 0.907 1085 Q HN 0.615 nan 8.270 nan 0.000 0.433 1086 D N -0.166 120.231 120.400 -0.005 0.000 2.328 1086 D HA 0.052 4.697 4.640 0.008 0.000 0.221 1086 D C -0.006 176.300 176.300 0.009 0.000 1.072 1086 D CA -0.059 53.940 54.000 -0.002 0.000 0.850 1086 D CB 0.516 41.310 40.800 -0.010 0.000 0.922 1086 D HN -0.073 nan 8.370 nan 0.000 0.516 1087 V N 0.807 120.734 119.914 0.022 0.000 2.814 1087 V HA 0.084 4.209 4.120 0.008 0.000 0.307 1087 V C 0.806 176.884 176.094 -0.027 0.000 1.089 1087 V CA 0.557 62.868 62.300 0.018 0.000 1.212 1087 V CB 1.142 32.982 31.823 0.028 0.000 0.912 1087 V HN 0.037 nan 8.190 nan 0.000 0.497 1088 S N 4.151 119.838 115.700 -0.021 0.000 2.685 1088 S HA 0.566 5.041 4.470 0.008 0.000 0.282 1088 S C -2.174 172.413 174.600 -0.022 0.000 1.159 1088 S CA -1.210 56.973 58.200 -0.029 0.000 0.833 1088 S CB 2.026 65.218 63.200 -0.014 0.000 1.151 1088 S HN 0.467 nan 8.310 nan 0.000 0.485 1089 P HA 0.005 nan 4.420 nan 0.000 0.218 1089 P C 0.958 178.262 177.300 0.007 0.000 1.146 1089 P CA 1.528 64.628 63.100 0.001 0.000 0.813 1089 P CB -0.036 31.670 31.700 0.010 0.000 0.778 1090 A N -0.454 122.370 122.820 0.007 0.000 2.121 1090 A HA -0.159 4.167 4.320 0.008 0.000 0.218 1090 A C 1.678 179.272 177.584 0.017 0.000 1.154 1090 A CA 1.480 53.526 52.037 0.015 0.000 0.679 1090 A CB -0.955 18.054 19.000 0.015 0.000 0.795 1090 A HN 0.110 nan 8.150 nan 0.000 0.458 1091 D N -0.332 120.068 120.400 0.001 0.000 2.340 1091 D HA 0.110 4.755 4.640 0.008 0.000 0.220 1091 D C 0.279 176.554 176.300 -0.041 0.000 1.039 1091 D CA 0.127 54.114 54.000 -0.021 0.000 0.866 1091 D CB 0.092 40.870 40.800 -0.037 0.000 0.913 1091 D HN 0.163 nan 8.370 nan 0.000 0.523 1092 V N 1.764 121.676 119.914 -0.004 0.000 2.673 1092 V HA -0.115 4.010 4.120 0.008 0.000 0.303 1092 V C 0.707 176.862 176.094 0.103 0.000 1.046 1092 V CA -0.057 62.254 62.300 0.020 0.000 1.126 1092 V CB -0.162 31.681 31.823 0.034 0.000 0.934 1092 V HN 0.150 nan 8.190 nan 0.000 0.487 1093 Y N 5.842 126.176 120.300 0.057 0.000 2.550 1093 Y HA 0.077 4.632 4.550 0.007 0.000 0.343 1093 Y C -1.281 174.654 175.900 0.059 0.000 1.245 1093 Y CA -1.772 56.364 58.100 0.061 0.000 1.462 1093 Y CB 0.717 39.234 38.460 0.095 0.000 1.340 1093 Y HN 0.476 nan 8.280 nan 0.000 0.604 1094 P HA -0.069 nan 4.420 nan 0.000 0.265 1094 P C 0.601 177.960 177.300 0.098 0.000 1.193 1094 P CA 1.379 64.536 63.100 0.094 0.000 0.765 1094 P CB 0.745 32.457 31.700 0.020 0.000 0.823 1095 G N 2.909 111.757 108.800 0.080 0.000 2.320 1095 G HA2 -0.295 3.670 3.960 0.008 0.000 0.242 1095 G HA3 -0.295 3.670 3.960 0.008 0.000 0.242 1095 G C 0.972 175.951 174.900 0.131 0.000 1.033 1095 G CA 0.189 45.347 45.100 0.097 0.000 0.620 1095 G HN 0.444 nan 8.290 nan 0.000 0.517 1096 I N 0.496 121.161 120.570 0.158 0.000 2.233 1096 I HA 0.017 4.192 4.170 0.008 0.000 0.243 1096 I C 2.718 178.844 176.117 0.015 0.000 1.093 1096 I CA 1.756 63.154 61.300 0.164 0.000 1.380 1096 I CB -1.118 37.013 38.000 0.217 0.000 1.067 1096 I HN 0.335 nan 8.210 nan 0.000 0.413 1097 L N 0.961 122.164 121.223 -0.034 0.000 2.046 1097 L HA -0.229 4.116 4.340 0.008 0.000 0.208 1097 L C 2.598 179.358 176.870 -0.183 0.000 1.077 1097 L CA 1.896 56.635 54.840 -0.169 0.000 0.747 1097 L CB -0.878 41.123 42.059 -0.096 0.000 0.896 1097 L HN 0.278 nan 8.230 nan 0.000 0.432 1098 Q N -1.121 118.642 119.800 -0.062 0.000 2.119 1098 Q HA -0.215 4.130 4.340 0.008 0.000 0.201 1098 Q C 2.246 178.233 176.000 -0.021 0.000 0.972 1098 Q CA 1.719 57.501 55.803 -0.035 0.000 0.847 1098 Q CB -0.189 28.553 28.738 0.007 0.000 0.903 1098 Q HN 0.525 nan 8.270 nan 0.000 0.433 1099 L N 0.719 121.955 121.223 0.021 0.000 2.046 1099 L HA -0.175 4.170 4.340 0.008 0.000 0.208 1099 L C 2.012 178.893 176.870 0.017 0.000 1.077 1099 L CA 1.577 56.460 54.840 0.071 0.000 0.747 1099 L CB -0.494 41.670 42.059 0.176 0.000 0.896 1099 L HN 0.269 nan 8.230 nan 0.000 0.432 1100 L N -0.710 120.440 121.223 -0.121 0.000 2.042 1100 L HA -0.251 4.094 4.340 0.008 0.000 0.210 1100 L C 2.590 179.361 176.870 -0.165 0.000 1.076 1100 L CA 1.658 56.339 54.840 -0.265 0.000 0.749 1100 L CB -0.642 41.022 42.059 -0.657 0.000 0.893 1100 L HN 0.231 nan 8.230 nan 0.000 0.432 1101 K N -0.210 120.082 120.400 -0.181 0.000 2.057 1101 K HA -0.167 4.158 4.320 0.008 0.000 0.207 1101 K C 1.767 178.382 176.600 0.025 0.000 1.049 1101 K CA 1.546 57.832 56.287 -0.002 0.000 0.931 1101 K CB -0.169 32.334 32.500 0.005 0.000 0.714 1101 K HN 0.250 nan 8.250 nan 0.000 0.440 1102 D N 0.891 121.298 120.400 0.011 0.000 2.144 1102 D HA -0.100 4.545 4.640 0.008 0.000 0.200 1102 D C 1.938 178.252 176.300 0.024 0.000 0.978 1102 D CA 0.900 54.915 54.000 0.025 0.000 0.833 1102 D CB -0.127 40.695 40.800 0.037 0.000 0.961 1102 D HN 0.108 nan 8.370 nan 0.000 0.470 1103 L N 0.491 121.735 121.223 0.035 0.000 2.046 1103 L HA -0.129 4.216 4.340 0.008 0.000 0.208 1103 L C 2.600 179.477 176.870 0.011 0.000 1.077 1103 L CA 1.116 55.976 54.840 0.033 0.000 0.747 1103 L CB -0.266 41.835 42.059 0.071 0.000 0.896 1103 L HN -0.045 nan 8.230 nan 0.000 0.432 1104 R N -0.749 119.766 120.500 0.025 0.000 2.081 1104 R HA -0.147 4.199 4.340 0.008 0.000 0.235 1104 R C 2.571 178.877 176.300 0.010 0.000 1.131 1104 R CA 1.515 57.630 56.100 0.026 0.000 0.960 1104 R CB -0.523 29.818 30.300 0.069 0.000 0.856 1104 R HN 0.247 nan 8.270 nan 0.000 0.436 1105 S N 0.992 116.701 115.700 0.015 0.000 2.382 1105 S HA -0.076 4.399 4.470 0.008 0.000 0.228 1105 S C 1.379 175.969 174.600 -0.018 0.000 1.027 1105 S CA 1.107 59.309 58.200 0.003 0.000 0.991 1105 S CB -0.120 63.085 63.200 0.009 0.000 0.823 1105 S HN 0.338 nan 8.310 nan 0.000 0.469 1106 N N 0.994 119.676 118.700 -0.030 0.000 2.314 1106 N HA 0.099 4.845 4.740 0.008 0.000 0.200 1106 N C -0.501 174.960 175.510 -0.081 0.000 1.135 1106 N CA 0.123 53.135 53.050 -0.063 0.000 0.835 1106 N CB 0.182 38.618 38.487 -0.086 0.000 0.989 1106 N HN 0.433 nan 8.380 nan 0.000 0.478 1107 K N 0.459 120.825 120.400 -0.056 0.000 3.071 1107 K HA -0.174 4.151 4.320 0.008 0.000 0.265 1107 K C -0.524 176.032 176.600 -0.074 0.000 1.060 1107 K CA 0.603 56.857 56.287 -0.056 0.000 0.767 1107 K CB -1.696 30.771 32.500 -0.056 0.000 1.241 1107 K HN 0.317 nan 8.250 nan 0.000 0.486 1108 I N 1.781 122.309 120.570 -0.071 0.000 2.331 1108 I HA 0.116 4.291 4.170 0.008 0.000 0.292 1108 I C 0.802 176.913 176.117 -0.011 0.000 0.998 1108 I CA -0.826 60.434 61.300 -0.067 0.000 1.267 1108 I CB 0.949 38.897 38.000 -0.088 0.000 1.386 1108 I HN -0.088 nan 8.210 nan 0.000 0.476 1109 K N 6.598 126.998 120.400 -0.000 0.000 2.355 1109 K HA 0.407 4.732 4.320 0.008 0.000 0.270 1109 K C -0.478 176.151 176.600 0.047 0.000 1.003 1109 K CA 0.046 56.343 56.287 0.017 0.000 0.957 1109 K CB 0.916 33.429 32.500 0.022 0.000 0.939 1109 K HN 0.492 nan 8.250 nan 0.000 0.482 1110 I N 1.374 121.955 120.570 0.018 0.000 2.447 1110 I HA 0.347 4.522 4.170 0.008 0.000 0.287 1110 I C -0.472 175.678 176.117 0.055 0.000 1.023 1110 I CA -0.663 60.632 61.300 -0.008 0.000 1.083 1110 I CB 1.983 39.795 38.000 -0.312 0.000 1.245 1110 I HN 0.531 nan 8.210 nan 0.000 0.434 1111 A N 6.018 128.987 122.820 0.249 0.000 2.435 1111 A HA 0.807 5.132 4.320 0.008 0.000 0.304 1111 A C -1.506 176.393 177.584 0.525 0.000 1.064 1111 A CA -0.555 51.690 52.037 0.347 0.000 0.727 1111 A CB 1.725 20.858 19.000 0.220 0.000 1.284 1111 A HN 0.592 nan 8.150 nan 0.000 0.415 1112 L N 1.693 123.187 121.223 0.451 0.000 2.292 1112 L HA 0.674 5.020 4.340 0.008 0.000 0.284 1112 L C 0.511 177.432 176.870 0.085 0.000 1.065 1112 L CA 0.432 55.428 54.840 0.259 0.000 0.806 1112 L CB 1.505 43.526 42.059 -0.063 0.000 1.175 1112 L HN 0.883 nan 8.230 nan 0.000 0.431 1113 A N 3.459 126.283 122.820 0.007 0.000 3.214 1113 A HA 0.474 4.799 4.320 0.008 0.000 0.304 1113 A C -0.110 177.309 177.584 -0.276 0.000 0.969 1113 A CA -0.293 51.569 52.037 -0.291 0.000 0.986 1113 A CB 0.085 18.624 19.000 -0.768 0.000 1.073 1113 A HN 0.582 nan 8.150 nan 0.000 0.487 1114 S N 0.171 115.807 115.700 -0.107 0.000 2.508 1114 S HA 0.546 5.021 4.470 0.008 0.000 0.284 1114 S C 1.211 175.778 174.600 -0.055 0.000 1.192 1114 S CA 0.181 58.353 58.200 -0.047 0.000 1.070 1114 S CB 1.245 64.450 63.200 0.008 0.000 1.004 1114 S HN 1.095 nan 8.310 nan 0.000 0.493 1115 A N 3.532 126.330 122.820 -0.036 0.000 2.206 1115 A HA 0.228 4.553 4.320 0.008 0.000 0.211 1115 A C 1.175 178.757 177.584 -0.004 0.000 1.158 1115 A CA 0.291 52.312 52.037 -0.026 0.000 0.761 1115 A CB -0.370 18.617 19.000 -0.023 0.000 0.801 1115 A HN 0.713 nan 8.150 nan 0.000 0.473 1116 S N -0.290 115.421 115.700 0.019 0.000 2.489 1116 S HA 0.267 4.742 4.470 0.008 0.000 0.277 1116 S C 0.867 175.508 174.600 0.068 0.000 1.230 1116 S CA -0.540 57.694 58.200 0.057 0.000 1.053 1116 S CB 0.605 63.887 63.200 0.137 0.000 0.955 1116 S HN 0.436 nan 8.310 nan 0.000 0.488 1117 K N 3.339 123.781 120.400 0.071 0.000 2.439 1117 K HA 0.053 4.378 4.320 0.008 0.000 0.197 1117 K C 0.808 177.464 176.600 0.092 0.000 1.041 1117 K CA 0.463 56.790 56.287 0.066 0.000 0.970 1117 K CB -0.014 32.518 32.500 0.053 0.000 0.773 1117 K HN 0.542 nan 8.250 nan 0.000 0.479 1118 N N 0.516 119.303 118.700 0.145 0.000 2.398 1118 N HA -0.018 4.728 4.740 0.008 0.000 0.188 1118 N C 1.541 177.178 175.510 0.212 0.000 1.122 1118 N CA 0.270 53.439 53.050 0.199 0.000 0.866 1118 N CB 0.528 39.199 38.487 0.306 0.000 0.970 1118 N HN 0.241 nan 8.380 nan 0.000 0.462 1119 G N 2.859 111.740 108.800 0.135 0.000 2.514 1119 G HA2 -0.214 3.751 3.960 0.008 0.000 0.217 1119 G HA3 -0.214 3.751 3.960 0.008 0.000 0.217 1119 G C -0.737 174.179 174.900 0.026 0.000 1.198 1119 G CA 0.703 45.844 45.100 0.067 0.000 0.780 1119 G HN 0.305 nan 8.290 nan 0.000 0.565 1120 P HA -0.109 nan 4.420 nan 0.000 0.215 1120 P C 1.632 178.954 177.300 0.035 0.000 1.153 1120 P CA 0.761 63.861 63.100 -0.000 0.000 0.853 1120 P CB -0.154 31.561 31.700 0.025 0.000 0.788 1121 F N 0.061 119.997 119.950 -0.023 0.000 2.095 1121 F HA -0.187 4.345 4.527 0.008 0.000 0.298 1121 F C 1.962 177.747 175.800 -0.025 0.000 1.104 1121 F CA 1.526 59.514 58.000 -0.020 0.000 1.232 1121 F CB -0.897 38.097 39.000 -0.010 0.000 0.987 1121 F HN -0.245 nan 8.300 nan 0.000 0.475 1122 L N -0.280 120.957 121.223 0.023 0.000 2.056 1122 L HA -0.224 4.121 4.340 0.008 0.000 0.207 1122 L C 2.469 179.256 176.870 -0.139 0.000 1.078 1122 L CA 1.037 55.837 54.840 -0.067 0.000 0.749 1122 L CB -0.665 41.439 42.059 0.075 0.000 0.901 1122 L HN 0.223 nan 8.230 nan 0.000 0.433 1123 L N -0.794 120.351 121.223 -0.131 0.000 2.083 1123 L HA -0.198 4.147 4.340 0.008 0.000 0.209 1123 L C 2.695 179.488 176.870 -0.128 0.000 1.083 1123 L CA 1.009 55.762 54.840 -0.144 0.000 0.752 1123 L CB -0.575 41.346 42.059 -0.231 0.000 0.899 1123 L HN 0.294 nan 8.230 nan 0.000 0.433 1124 E N 0.035 120.129 120.200 -0.176 0.000 2.072 1124 E HA -0.160 4.195 4.350 0.008 0.000 0.191 1124 E C 2.336 178.800 176.600 -0.226 0.000 0.985 1124 E CA 0.760 57.050 56.400 -0.183 0.000 0.801 1124 E CB -0.156 29.422 29.700 -0.204 0.000 0.750 1124 E HN 0.314 nan 8.360 nan 0.000 0.452 1125 R N 0.178 120.465 120.500 -0.357 0.000 2.103 1125 R HA -0.046 4.299 4.340 0.008 0.000 0.242 1125 R C 2.137 178.346 176.300 -0.152 0.000 1.142 1125 R CA 1.106 57.020 56.100 -0.310 0.000 0.960 1125 R CB -0.534 29.552 30.300 -0.356 0.000 0.858 1125 R HN 0.292 nan 8.270 nan 0.000 0.439 1126 M N 0.632 120.164 119.600 -0.113 0.000 2.494 1126 M HA 0.062 4.548 4.480 0.008 0.000 0.232 1126 M C -0.404 175.894 176.300 -0.004 0.000 1.137 1126 M CA -0.055 55.217 55.300 -0.047 0.000 1.012 1126 M CB 0.044 32.624 32.600 -0.033 0.000 1.567 1126 M HN 0.008 nan 8.290 nan 0.000 0.486 1127 N N 0.912 119.603 118.700 -0.014 0.000 2.727 1127 N HA -0.178 4.567 4.740 0.008 0.000 0.249 1127 N C -0.025 175.560 175.510 0.125 0.000 1.048 1127 N CA 0.708 53.777 53.050 0.031 0.000 0.714 1127 N CB -1.639 36.870 38.487 0.036 0.000 0.959 1127 N HN 0.443 nan 8.380 nan 0.000 0.544 1128 L N -1.857 119.445 121.223 0.131 0.000 2.701 1128 L HA 0.120 4.465 4.340 0.008 0.000 0.238 1128 L C 1.728 178.789 176.870 0.319 0.000 1.106 1128 L CA 0.205 55.227 54.840 0.304 0.000 0.898 1128 L CB 0.144 42.342 42.059 0.232 0.000 1.188 1128 L HN 0.084 nan 8.230 nan 0.000 0.508 1129 T N 0.386 115.016 114.554 0.126 0.000 2.699 1129 T HA -0.177 4.178 4.350 0.008 0.000 0.268 1129 T C 1.867 176.647 174.700 0.133 0.000 1.036 1129 T CA 1.737 63.892 62.100 0.093 0.000 1.147 1129 T CB -0.365 68.504 68.868 0.001 0.000 0.862 1129 T HN 0.541 nan 8.240 nan 0.000 0.446 1130 G N -0.556 108.247 108.800 0.005 0.000 2.509 1130 G HA2 -0.130 3.835 3.960 0.008 0.000 0.218 1130 G HA3 -0.130 3.835 3.960 0.008 0.000 0.218 1130 G C 1.011 175.785 174.900 -0.211 0.000 1.124 1130 G CA 0.154 45.174 45.100 -0.132 0.000 0.776 1130 G HN 0.543 nan 8.290 nan 0.000 0.547 1131 Y N -0.875 119.461 120.300 0.060 0.000 2.519 1131 Y HA 0.299 4.854 4.550 0.008 0.000 0.287 1131 Y C 0.544 176.329 175.900 -0.192 0.000 1.128 1131 Y CA -0.447 57.605 58.100 -0.079 0.000 1.282 1131 Y CB 0.088 38.440 38.460 -0.180 0.000 1.027 1131 Y HN 0.012 nan 8.280 nan 0.000 0.551 1132 F N 1.121 121.102 119.950 0.051 0.000 2.420 1132 F HA 0.108 4.640 4.527 0.009 0.000 0.352 1132 F C 1.134 176.945 175.800 0.017 0.000 1.108 1132 F CA -0.732 57.283 58.000 0.024 0.000 1.162 1132 F CB 0.726 39.728 39.000 0.003 0.000 1.118 1132 F HN 0.033 nan 8.300 nan 0.000 0.510 1133 D N 2.226 122.675 120.400 0.081 0.000 2.234 1133 D HA 0.119 4.764 4.640 0.008 0.000 0.205 1133 D C 0.465 176.824 176.300 0.098 0.000 0.962 1133 D CA 0.817 54.857 54.000 0.067 0.000 0.855 1133 D CB 0.368 41.187 40.800 0.030 0.000 0.951 1133 D HN 0.448 nan 8.370 nan 0.000 0.500 1134 A N -0.056 122.862 122.820 0.163 0.000 2.612 1134 A HA 0.621 4.946 4.320 0.008 0.000 0.293 1134 A C -1.517 176.176 177.584 0.182 0.000 1.075 1134 A CA -0.611 51.508 52.037 0.137 0.000 0.680 1134 A CB 1.247 20.301 19.000 0.091 0.000 1.279 1134 A HN 0.006 nan 8.150 nan 0.000 0.411 1135 I N 1.595 122.224 120.570 0.099 0.000 2.410 1135 I HA 0.501 4.676 4.170 0.008 0.000 0.286 1135 I C 0.577 176.716 176.117 0.036 0.000 1.009 1135 I CA -0.542 60.787 61.300 0.049 0.000 1.111 1135 I CB 1.849 39.839 38.000 -0.016 0.000 1.262 1135 I HN 0.810 nan 8.210 nan 0.000 0.443 1136 A N 4.667 127.505 122.820 0.030 0.000 2.404 1136 A HA 0.141 4.467 4.320 0.008 0.000 0.273 1136 A C -0.070 177.514 177.584 -0.001 0.000 1.144 1136 A CA -0.221 51.825 52.037 0.016 0.000 0.806 1136 A CB 0.063 19.060 19.000 -0.004 0.000 1.080 1136 A HN 0.702 nan 8.150 nan 0.000 0.509 1137 D N 4.350 124.757 120.400 0.011 0.000 2.382 1137 D HA 0.134 4.779 4.640 0.008 0.000 0.259 1137 D C -1.238 175.064 176.300 0.003 0.000 1.224 1137 D CA -1.709 52.296 54.000 0.009 0.000 0.894 1137 D CB 1.054 41.865 40.800 0.018 0.000 1.127 1137 D HN 0.272 nan 8.370 nan 0.000 0.487 1138 P HA -0.030 nan 4.420 nan 0.000 0.230 1138 P C 0.701 178.006 177.300 0.008 0.000 1.158 1138 P CA 0.428 63.525 63.100 -0.006 0.000 0.769 1138 P CB 0.240 31.936 31.700 -0.007 0.000 0.807 1139 A N 0.099 122.928 122.820 0.015 0.000 2.169 1139 A HA -0.027 4.298 4.320 0.008 0.000 0.212 1139 A C 2.104 179.699 177.584 0.018 0.000 1.153 1139 A CA 0.679 52.727 52.037 0.020 0.000 0.756 1139 A CB -0.535 18.478 19.000 0.023 0.000 0.813 1139 A HN 0.029 nan 8.150 nan 0.000 0.471 1140 E N 0.289 120.499 120.200 0.016 0.000 2.230 1140 E HA 0.000 4.355 4.350 0.008 0.000 0.192 1140 E C 0.912 177.521 176.600 0.015 0.000 0.987 1140 E CA 0.782 57.192 56.400 0.018 0.000 0.841 1140 E CB -0.259 29.454 29.700 0.022 0.000 0.783 1140 E HN 0.553 nan 8.360 nan 0.000 0.481 1141 V N -1.091 118.831 119.914 0.012 0.000 2.924 1141 V HA 0.306 4.431 4.120 0.008 0.000 0.305 1141 V C 1.221 177.322 176.094 0.012 0.000 1.073 1141 V CA 0.287 62.593 62.300 0.011 0.000 1.098 1141 V CB 1.361 33.189 31.823 0.008 0.000 1.000 1141 V HN 0.026 nan 8.190 nan 0.000 0.484 1142 A N 2.751 125.577 122.820 0.011 0.000 2.016 1142 A HA 0.646 4.971 4.320 0.008 0.000 0.217 1142 A C 1.281 178.872 177.584 0.012 0.000 1.162 1142 A CA 0.943 52.986 52.037 0.010 0.000 0.662 1142 A CB -0.318 18.686 19.000 0.007 0.000 0.812 1142 A HN 1.866 nan 8.150 nan 0.000 0.450 1143 A N 0.209 123.038 122.820 0.014 0.000 2.359 1143 A HA 0.617 4.942 4.320 0.008 0.000 0.303 1143 A C 0.163 177.758 177.584 0.020 0.000 1.066 1143 A CA 0.044 52.091 52.037 0.016 0.000 0.730 1143 A CB 0.895 19.906 19.000 0.018 0.000 1.211 1143 A HN 0.624 nan 8.150 nan 0.000 0.439 1144 S N 1.979 117.690 115.700 0.019 0.000 2.681 1144 S HA 0.513 4.988 4.470 0.008 0.000 0.270 1144 S C -0.010 174.608 174.600 0.029 0.000 1.209 1144 S CA -0.771 57.439 58.200 0.018 0.000 0.988 1144 S CB 0.358 63.566 63.200 0.014 0.000 1.006 1144 S HN 0.637 nan 8.310 nan 0.000 0.558 1145 K N 2.046 122.468 120.400 0.036 0.000 2.524 1145 K HA 0.084 4.409 4.320 0.008 0.000 0.279 1145 K C -1.615 175.004 176.600 0.032 0.000 0.993 1145 K CA -0.809 55.514 56.287 0.061 0.000 1.030 1145 K CB 0.015 32.565 32.500 0.084 0.000 0.891 1145 K HN 0.512 nan 8.250 nan 0.000 0.488 1146 P HA -0.013 nan 4.420 nan 0.000 0.249 1146 P C -0.319 177.015 177.300 0.057 0.000 1.229 1146 P CA 0.196 63.324 63.100 0.046 0.000 0.788 1146 P CB 0.305 32.016 31.700 0.019 0.000 1.072 1147 A N 2.717 125.568 122.820 0.052 0.000 2.483 1147 A HA 0.248 4.573 4.320 0.008 0.000 0.238 1147 A C -1.057 176.586 177.584 0.098 0.000 1.070 1147 A CA -0.982 51.089 52.037 0.057 0.000 0.770 1147 A CB -0.287 18.738 19.000 0.041 0.000 1.008 1147 A HN 0.059 nan 8.150 nan 0.000 0.497 1148 P HA -0.036 nan 4.420 nan 0.000 0.241 1148 P C 0.042 177.441 177.300 0.164 0.000 1.191 1148 P CA 0.706 63.902 63.100 0.160 0.000 0.771 1148 P CB 0.092 31.854 31.700 0.103 0.000 0.929 1149 D N 0.631 121.089 120.400 0.096 0.000 2.149 1149 D HA -0.202 4.443 4.640 0.008 0.000 0.194 1149 D C 1.796 178.128 176.300 0.054 0.000 1.001 1149 D CA 1.009 55.048 54.000 0.065 0.000 0.849 1149 D CB -1.012 39.810 40.800 0.037 0.000 0.939 1149 D HN 0.165 nan 8.370 nan 0.000 0.449 1150 I N -0.644 119.935 120.570 0.014 0.000 2.394 1150 I HA -0.169 4.006 4.170 0.008 0.000 0.251 1150 I C 1.674 177.703 176.117 -0.146 0.000 1.136 1150 I CA 1.061 62.304 61.300 -0.094 0.000 1.425 1150 I CB -0.123 37.760 38.000 -0.195 0.000 1.079 1150 I HN -0.079 nan 8.210 nan 0.000 0.425 1151 F N 0.099 120.081 119.950 0.054 0.000 2.206 1151 F HA -0.111 4.421 4.527 0.008 0.000 0.298 1151 F C 2.289 178.129 175.800 0.066 0.000 1.090 1151 F CA 1.336 59.371 58.000 0.059 0.000 1.323 1151 F CB -0.421 38.605 39.000 0.043 0.000 1.028 1151 F HN -0.022 nan 8.300 nan 0.000 0.492 1152 I N -0.151 120.548 120.570 0.216 0.000 2.226 1152 I HA -0.326 3.849 4.170 0.008 0.000 0.245 1152 I C 2.630 178.831 176.117 0.141 0.000 1.100 1152 I CA 1.266 62.657 61.300 0.152 0.000 1.374 1152 I CB -0.728 37.335 38.000 0.104 0.000 1.057 1152 I HN 0.103 nan 8.210 nan 0.000 0.413 1153 A N 0.647 123.531 122.820 0.108 0.000 1.930 1153 A HA -0.089 4.236 4.320 0.008 0.000 0.217 1153 A C 2.546 180.210 177.584 0.133 0.000 1.175 1153 A CA 1.632 53.740 52.037 0.119 0.000 0.627 1153 A CB -0.744 18.297 19.000 0.069 0.000 0.815 1153 A HN 0.421 nan 8.150 nan 0.000 0.443 1154 A N -0.026 122.850 122.820 0.094 0.000 1.902 1154 A HA 0.154 4.479 4.320 0.008 0.000 0.217 1154 A C 2.499 180.161 177.584 0.129 0.000 1.181 1154 A CA 2.101 54.197 52.037 0.100 0.000 0.623 1154 A CB -0.987 18.060 19.000 0.078 0.000 0.818 1154 A HN 0.999 nan 8.150 nan 0.000 0.443 1155 A N -0.893 122.019 122.820 0.155 0.000 1.873 1155 A HA -0.161 4.164 4.320 0.008 0.000 0.215 1155 A C 2.034 179.696 177.584 0.130 0.000 1.186 1155 A CA 2.083 54.205 52.037 0.142 0.000 0.616 1155 A CB -0.961 18.131 19.000 0.154 0.000 0.823 1155 A HN 0.762 nan 8.150 nan 0.000 0.442 1156 H N 0.268 119.378 119.070 0.068 0.000 2.387 1156 H HA -0.019 4.542 4.556 0.008 0.000 0.299 1156 H C 1.999 177.356 175.328 0.049 0.000 1.099 1156 H CA 1.851 57.931 56.048 0.053 0.000 1.315 1156 H CB -0.289 29.501 29.762 0.047 0.000 1.380 1156 H HN 0.378 nan 8.280 nan 0.000 0.513 1157 A N 0.269 123.069 122.820 -0.032 0.000 2.070 1157 A HA -0.031 4.294 4.320 0.008 0.000 0.220 1157 A C 2.071 179.609 177.584 -0.077 0.000 1.159 1157 A CA 1.553 53.539 52.037 -0.083 0.000 0.656 1157 A CB -0.522 18.495 19.000 0.028 0.000 0.800 1157 A HN 0.508 nan 8.150 nan 0.000 0.453 1158 V N -4.710 115.183 119.914 -0.036 0.000 3.319 1158 V HA 0.580 4.705 4.120 0.008 0.000 0.317 1158 V C 1.048 177.123 176.094 -0.033 0.000 1.411 1158 V CA 0.365 62.654 62.300 -0.018 0.000 1.112 1158 V CB -0.793 31.047 31.823 0.028 0.000 1.031 1158 V HN 1.358 nan 8.190 nan 0.000 0.448 1159 G N 0.419 109.175 108.800 -0.074 0.000 2.198 1159 G HA2 -0.183 3.782 3.960 0.008 0.000 0.260 1159 G HA3 -0.183 3.782 3.960 0.008 0.000 0.260 1159 G C -0.085 174.819 174.900 0.007 0.000 1.025 1159 G CA 0.352 45.422 45.100 -0.051 0.000 0.769 1159 G HN 1.000 nan 8.290 nan 0.000 0.507 1160 V N -0.010 119.924 119.914 0.033 0.000 2.604 1160 V HA 0.830 4.955 4.120 0.008 0.000 0.305 1160 V C 0.792 176.937 176.094 0.085 0.000 1.043 1160 V CA -0.650 61.682 62.300 0.054 0.000 0.888 1160 V CB 1.781 33.633 31.823 0.047 0.000 0.995 1160 V HN 1.190 nan 8.190 nan 0.000 0.429 1161 A N 5.645 128.517 122.820 0.087 0.000 2.498 1161 A HA 0.428 4.753 4.320 0.008 0.000 0.239 1161 A C -1.373 176.278 177.584 0.112 0.000 1.068 1161 A CA -0.743 51.354 52.037 0.100 0.000 0.766 1161 A CB -0.070 18.986 19.000 0.093 0.000 1.003 1161 A HN 0.730 nan 8.150 nan 0.000 0.497 1162 P HA -0.214 nan 4.420 nan 0.000 0.216 1162 P C 1.663 179.039 177.300 0.126 0.000 1.150 1162 P CA 2.132 65.302 63.100 0.117 0.000 0.843 1162 P CB -0.010 31.753 31.700 0.105 0.000 0.787 1163 S N -0.862 114.912 115.700 0.123 0.000 2.469 1163 S HA -0.127 4.348 4.470 0.008 0.000 0.238 1163 S C 1.312 176.082 174.600 0.282 0.000 0.998 1163 S CA 0.913 59.202 58.200 0.149 0.000 0.957 1163 S CB -0.949 62.314 63.200 0.104 0.000 0.764 1163 S HN 0.290 nan 8.310 nan 0.000 0.514 1164 E N 0.924 121.274 120.200 0.250 0.000 2.496 1164 E HA 0.316 4.671 4.350 0.008 0.000 0.200 1164 E C -0.611 176.069 176.600 0.134 0.000 1.016 1164 E CA -0.258 56.308 56.400 0.276 0.000 0.962 1164 E CB 0.648 30.442 29.700 0.156 0.000 1.071 1164 E HN 0.346 nan 8.360 nan 0.000 0.457 1165 S N 0.508 116.312 115.700 0.173 0.000 2.599 1165 S HA 0.529 5.004 4.470 0.008 0.000 0.294 1165 S C -0.293 174.330 174.600 0.037 0.000 1.094 1165 S CA -0.630 57.601 58.200 0.053 0.000 0.931 1165 S CB 1.731 64.981 63.200 0.084 0.000 1.093 1165 S HN 0.089 nan 8.310 nan 0.000 0.488 1166 I N 1.542 122.017 120.570 -0.158 0.000 2.412 1166 I HA 0.541 4.716 4.170 0.008 0.000 0.296 1166 I C 0.565 176.557 176.117 -0.208 0.000 0.987 1166 I CA -0.506 60.662 61.300 -0.221 0.000 1.180 1166 I CB 1.706 39.394 38.000 -0.520 0.000 1.340 1166 I HN 0.707 nan 8.210 nan 0.000 0.455 1167 G N 6.695 115.370 108.800 -0.208 0.000 2.379 1167 G HA2 0.702 4.667 3.960 0.008 0.000 0.327 1167 G HA3 0.702 4.667 3.960 0.008 0.000 0.327 1167 G C -0.942 173.814 174.900 -0.240 0.000 1.145 1167 G CA -0.522 44.447 45.100 -0.217 0.000 0.905 1167 G HN 0.418 nan 8.290 nan 0.000 0.466 1168 L N 1.906 122.993 121.223 -0.227 0.000 2.313 1168 L HA 0.643 4.988 4.340 0.008 0.000 0.283 1168 L C -0.324 176.568 176.870 0.036 0.000 1.013 1168 L CA -0.743 53.956 54.840 -0.233 0.000 0.816 1168 L CB 1.853 43.528 42.059 -0.640 0.000 1.236 1168 L HN 0.341 nan 8.230 nan 0.000 0.419 1169 E N 1.924 122.195 120.200 0.117 0.000 2.390 1169 E HA 0.158 4.513 4.350 0.008 0.000 0.277 1169 E C -0.999 175.703 176.600 0.170 0.000 0.939 1169 E CA -0.289 56.209 56.400 0.163 0.000 0.769 1169 E CB 2.758 32.518 29.700 0.101 0.000 1.251 1169 E HN 0.715 nan 8.360 nan 0.000 0.450 1170 D N -0.667 119.829 120.400 0.160 0.000 2.433 1170 D HA 0.026 4.671 4.640 0.008 0.000 0.211 1170 D C 0.147 176.493 176.300 0.077 0.000 1.114 1170 D CA -0.062 54.013 54.000 0.124 0.000 0.837 1170 D CB 0.424 41.316 40.800 0.154 0.000 0.984 1170 D HN 0.173 nan 8.370 nan 0.000 0.505 1171 S N -1.063 114.679 115.700 0.069 0.000 2.599 1171 S HA 0.316 4.791 4.470 0.008 0.000 0.294 1171 S C 0.867 175.477 174.600 0.016 0.000 1.094 1171 S CA -0.651 57.571 58.200 0.036 0.000 0.931 1171 S CB 2.672 65.898 63.200 0.043 0.000 1.093 1171 S HN -0.111 nan 8.310 nan 0.000 0.488 1172 Q N 1.001 120.795 119.800 -0.010 0.000 2.061 1172 Q HA -0.087 4.258 4.340 0.008 0.000 0.204 1172 Q C 2.431 178.424 176.000 -0.010 0.000 0.984 1172 Q CA 1.878 57.669 55.803 -0.020 0.000 0.846 1172 Q CB -0.582 28.132 28.738 -0.040 0.000 0.902 1172 Q HN 0.927 nan 8.270 nan 0.000 0.421 1173 A N 0.731 123.547 122.820 -0.007 0.000 1.902 1173 A HA -0.098 4.227 4.320 0.008 0.000 0.217 1173 A C 2.274 179.888 177.584 0.050 0.000 1.181 1173 A CA 1.628 53.671 52.037 0.009 0.000 0.623 1173 A CB -1.090 17.909 19.000 -0.001 0.000 0.818 1173 A HN 0.487 nan 8.150 nan 0.000 0.443 1174 G N -0.307 108.541 108.800 0.080 0.000 2.421 1174 G HA2 -0.086 3.879 3.960 0.008 0.000 0.217 1174 G HA3 -0.086 3.879 3.960 0.008 0.000 0.217 1174 G C 1.496 176.420 174.900 0.039 0.000 1.143 1174 G CA 0.919 46.116 45.100 0.162 0.000 0.784 1174 G HN 0.462 nan 8.290 nan 0.000 0.541 1175 I N 0.152 120.717 120.570 -0.008 0.000 2.226 1175 I HA -0.206 3.969 4.170 0.008 0.000 0.245 1175 I C 2.822 178.891 176.117 -0.080 0.000 1.100 1175 I CA 1.390 62.648 61.300 -0.069 0.000 1.374 1175 I CB -0.089 37.886 38.000 -0.041 0.000 1.057 1175 I HN 0.185 nan 8.210 nan 0.000 0.413 1176 Q N 1.119 120.897 119.800 -0.037 0.000 2.124 1176 Q HA -0.154 4.191 4.340 0.008 0.000 0.202 1176 Q C 2.134 178.120 176.000 -0.024 0.000 0.977 1176 Q CA 2.103 57.888 55.803 -0.030 0.000 0.850 1176 Q CB -0.264 28.467 28.738 -0.012 0.000 0.901 1176 Q HN 0.500 nan 8.270 nan 0.000 0.429 1177 A N -0.041 122.788 122.820 0.015 0.000 1.930 1177 A HA -0.121 4.204 4.320 0.008 0.000 0.217 1177 A C 2.080 179.630 177.584 -0.055 0.000 1.175 1177 A CA 1.393 53.481 52.037 0.084 0.000 0.627 1177 A CB -0.648 18.531 19.000 0.300 0.000 0.815 1177 A HN 0.465 nan 8.150 nan 0.000 0.443 1178 I N -0.492 119.866 120.570 -0.352 0.000 2.202 1178 I HA -0.274 3.901 4.170 0.008 0.000 0.242 1178 I C 2.448 178.426 176.117 -0.232 0.000 1.091 1178 I CA 1.629 62.596 61.300 -0.556 0.000 1.368 1178 I CB -0.317 37.270 38.000 -0.689 0.000 1.058 1178 I HN 0.255 nan 8.210 nan 0.000 0.410 1179 K N 0.561 120.867 120.400 -0.156 0.000 2.074 1179 K HA -0.221 4.104 4.320 0.008 0.000 0.209 1179 K C 1.494 178.060 176.600 -0.058 0.000 1.048 1179 K CA 1.750 57.981 56.287 -0.094 0.000 0.926 1179 K CB -0.222 32.235 32.500 -0.071 0.000 0.713 1179 K HN 0.278 nan 8.250 nan 0.000 0.444 1180 D N -0.248 120.129 120.400 -0.038 0.000 2.363 1180 D HA -0.055 4.591 4.640 0.008 0.000 0.220 1180 D C 1.760 178.066 176.300 0.010 0.000 0.994 1180 D CA 0.795 54.790 54.000 -0.008 0.000 0.890 1180 D CB 0.155 40.959 40.800 0.006 0.000 0.906 1180 D HN 0.206 nan 8.370 nan 0.000 0.530 1181 S N -1.060 114.645 115.700 0.009 0.000 2.470 1181 S HA 0.177 4.652 4.470 0.008 0.000 0.225 1181 S C 1.827 176.446 174.600 0.031 0.000 1.006 1181 S CA 1.009 59.236 58.200 0.045 0.000 0.934 1181 S CB 0.486 63.741 63.200 0.090 0.000 0.778 1181 S HN 0.258 nan 8.310 nan 0.000 0.517 1182 G N 0.797 109.598 108.800 0.001 0.000 2.232 1182 G HA2 -0.066 3.899 3.960 0.008 0.000 0.226 1182 G HA3 -0.066 3.899 3.960 0.008 0.000 0.226 1182 G C 0.328 175.235 174.900 0.013 0.000 0.996 1182 G CA -0.039 45.066 45.100 0.009 0.000 0.626 1182 G HN 1.223 nan 8.290 nan 0.000 0.509 1183 A N -0.046 122.774 122.820 0.001 0.000 2.313 1183 A HA 0.739 5.064 4.320 0.008 0.000 0.261 1183 A C 0.216 177.779 177.584 -0.035 0.000 1.090 1183 A CA 0.255 52.299 52.037 0.013 0.000 0.807 1183 A CB 0.726 19.713 19.000 -0.021 0.000 1.055 1183 A HN 1.429 nan 8.150 nan 0.000 0.492 1184 L N 2.751 123.982 121.223 0.015 0.000 2.260 1184 L HA 0.449 4.794 4.340 0.008 0.000 0.289 1184 L C -2.128 174.684 176.870 -0.096 0.000 1.057 1184 L CA -1.660 53.158 54.840 -0.036 0.000 0.811 1184 L CB 1.084 43.160 42.059 0.029 0.000 1.184 1184 L HN 0.423 nan 8.230 nan 0.000 0.429 1185 P HA 0.314 nan 4.420 nan 0.000 0.284 1185 P C -1.061 176.193 177.300 -0.077 0.000 1.253 1185 P CA -0.186 62.833 63.100 -0.137 0.000 0.800 1185 P CB 1.343 32.961 31.700 -0.137 0.000 0.961 1186 I N 1.885 122.429 120.570 -0.043 0.000 2.448 1186 I HA 0.377 4.552 4.170 0.008 0.000 0.281 1186 I C 0.856 177.076 176.117 0.172 0.000 1.027 1186 I CA -0.623 60.723 61.300 0.076 0.000 1.111 1186 I CB 1.868 39.954 38.000 0.143 0.000 1.236 1186 I HN 0.322 nan 8.210 nan 0.000 0.452 1187 G N 4.304 113.178 108.800 0.124 0.000 2.504 1187 G HA2 0.518 4.483 3.960 0.008 0.000 0.288 1187 G HA3 0.518 4.483 3.960 0.008 0.000 0.288 1187 G C -1.022 173.942 174.900 0.107 0.000 1.182 1187 G CA -0.425 44.746 45.100 0.118 0.000 0.894 1187 G HN 0.361 nan 8.290 nan 0.000 0.521 1188 V N 1.013 120.976 119.914 0.082 0.000 2.483 1188 V HA 0.889 5.014 4.120 0.008 0.000 0.297 1188 V C 0.349 176.418 176.094 -0.041 0.000 1.027 1188 V CA 1.034 63.299 62.300 -0.059 0.000 0.855 1188 V CB 0.920 32.669 31.823 -0.124 0.000 0.995 1188 V HN 1.894 nan 8.190 nan 0.000 0.424 1189 G N 6.567 115.315 108.800 -0.088 0.000 2.332 1189 G HA2 0.144 4.109 3.960 0.008 0.000 0.265 1189 G HA3 0.144 4.109 3.960 0.008 0.000 0.265 1189 G C -1.253 173.601 174.900 -0.076 0.000 1.329 1189 G CA -0.957 44.103 45.100 -0.066 0.000 0.949 1189 G HN 0.793 nan 8.290 nan 0.000 0.476 1190 R N 0.843 121.309 120.500 -0.058 0.000 2.357 1190 R HA 0.398 4.743 4.340 0.008 0.000 0.296 1190 R C -1.774 174.496 176.300 -0.050 0.000 1.052 1190 R CA -1.412 54.654 56.100 -0.057 0.000 0.988 1190 R CB 1.681 31.952 30.300 -0.048 0.000 1.025 1190 R HN 0.188 nan 8.270 nan 0.000 0.469 1191 P HA -0.166 nan 4.420 nan 0.000 0.218 1191 P C 0.339 177.619 177.300 -0.035 0.000 1.148 1191 P CA 1.192 64.267 63.100 -0.042 0.000 0.822 1191 P CB 0.330 32.005 31.700 -0.043 0.000 0.784 1192 E N -0.712 119.468 120.200 -0.034 0.000 2.204 1192 E HA -0.156 4.199 4.350 0.008 0.000 0.195 1192 E C 1.505 178.087 176.600 -0.030 0.000 0.990 1192 E CA 1.152 57.534 56.400 -0.029 0.000 0.821 1192 E CB -0.641 29.042 29.700 -0.028 0.000 0.750 1192 E HN 0.339 nan 8.360 nan 0.000 0.477 1193 D N -0.856 119.524 120.400 -0.034 0.000 2.262 1193 D HA 0.070 4.715 4.640 0.008 0.000 0.212 1193 D C 1.518 177.799 176.300 -0.033 0.000 0.964 1193 D CA 0.621 54.600 54.000 -0.035 0.000 0.875 1193 D CB 0.314 41.091 40.800 -0.039 0.000 0.996 1193 D HN 0.178 nan 8.370 nan 0.000 0.497 1194 L N -0.484 120.721 121.223 -0.030 0.000 2.664 1194 L HA 0.368 4.713 4.340 0.008 0.000 0.233 1194 L C 0.782 177.636 176.870 -0.026 0.000 1.113 1194 L CA -0.060 54.764 54.840 -0.026 0.000 0.896 1194 L CB 0.688 42.736 42.059 -0.020 0.000 1.163 1194 L HN 0.008 nan 8.230 nan 0.000 0.497 1195 G N 1.422 110.205 108.800 -0.028 0.000 2.539 1195 G HA2 -0.151 3.814 3.960 0.008 0.000 0.686 1195 G HA3 -0.151 3.814 3.960 0.008 0.000 0.686 1195 G C -0.575 174.309 174.900 -0.027 0.000 1.258 1195 G CA -0.120 44.964 45.100 -0.027 0.000 0.846 1195 G HN 0.232 nan 8.290 nan 0.000 0.647 1196 D N -0.877 119.508 120.400 -0.025 0.000 2.395 1196 D HA 0.111 4.756 4.640 0.008 0.000 0.213 1196 D C 1.072 177.357 176.300 -0.024 0.000 1.110 1196 D CA 1.032 55.017 54.000 -0.024 0.000 0.835 1196 D CB 0.187 40.973 40.800 -0.023 0.000 0.965 1196 D HN 0.505 nan 8.370 nan 0.000 0.505 1197 D N 0.719 121.102 120.400 -0.027 0.000 2.389 1197 D HA 0.068 4.713 4.640 0.008 0.000 0.206 1197 D C 1.170 177.450 176.300 -0.035 0.000 1.055 1197 D CA -0.218 53.764 54.000 -0.030 0.000 0.856 1197 D CB 0.403 41.184 40.800 -0.032 0.000 0.957 1197 D HN 0.511 nan 8.370 nan 0.000 0.509 1198 I N -2.543 118.009 120.570 -0.031 0.000 3.170 1198 I HA 0.522 4.697 4.170 0.008 0.000 0.312 1198 I C -0.468 175.640 176.117 -0.016 0.000 1.085 1198 I CA -1.474 59.806 61.300 -0.033 0.000 0.999 1198 I CB 2.232 40.209 38.000 -0.039 0.000 1.233 1198 I HN -0.395 nan 8.210 nan 0.000 0.467 1199 V N 4.273 124.183 119.914 -0.007 0.000 2.521 1199 V HA 0.224 4.349 4.120 0.008 0.000 0.286 1199 V C 0.194 176.318 176.094 0.051 0.000 1.034 1199 V CA 0.092 62.413 62.300 0.035 0.000 1.045 1199 V CB 0.332 32.188 31.823 0.054 0.000 0.974 1199 V HN 0.340 nan 8.190 nan 0.000 0.480 1200 I N 6.087 126.675 120.570 0.030 0.000 2.465 1200 I HA 0.489 4.664 4.170 0.008 0.000 0.291 1200 I C -0.068 176.003 176.117 -0.077 0.000 1.014 1200 I CA -0.549 60.745 61.300 -0.011 0.000 1.093 1200 I CB 1.905 39.882 38.000 -0.039 0.000 1.267 1200 I HN 0.473 nan 8.210 nan 0.000 0.431 1201 V N 5.022 124.842 119.914 -0.157 0.000 2.630 1201 V HA 0.612 4.737 4.120 0.008 0.000 0.305 1201 V C -2.065 173.800 176.094 -0.382 0.000 1.046 1201 V CA -1.524 60.541 62.300 -0.392 0.000 0.934 1201 V CB 1.700 33.227 31.823 -0.493 0.000 1.003 1201 V HN 0.548 nan 8.190 nan 0.000 0.451 1202 P HA 0.099 nan 4.420 nan 0.000 0.227 1202 P C -0.200 176.966 177.300 -0.224 0.000 1.161 1202 P CA 1.079 64.016 63.100 -0.272 0.000 0.788 1202 P CB 0.004 31.563 31.700 -0.234 0.000 0.822 1203 D N -3.633 116.631 120.400 -0.227 0.000 2.639 1203 D HA 0.140 4.785 4.640 0.008 0.000 0.271 1203 D C 0.563 176.698 176.300 -0.275 0.000 1.254 1203 D CA -0.606 53.256 54.000 -0.231 0.000 0.810 1203 D CB -0.014 40.689 40.800 -0.161 0.000 1.351 1203 D HN -0.274 nan 8.370 nan 0.000 0.427 1204 T N -2.450 111.911 114.554 -0.321 0.000 3.118 1204 T HA -0.066 4.290 4.350 0.008 0.000 0.260 1204 T C 1.709 176.355 174.700 -0.089 0.000 1.139 1204 T CA 0.938 62.887 62.100 -0.252 0.000 1.085 1204 T CB -0.633 68.230 68.868 -0.009 0.000 0.934 1204 T HN 0.478 nan 8.240 nan 0.000 0.518 1205 S N 1.429 117.067 115.700 -0.103 0.000 2.419 1205 S HA -0.227 4.249 4.470 0.008 0.000 0.233 1205 S C 1.821 176.322 174.600 -0.165 0.000 1.016 1205 S CA 0.717 58.851 58.200 -0.109 0.000 0.974 1205 S CB -1.012 62.086 63.200 -0.170 0.000 0.786 1205 S HN 0.711 nan 8.310 nan 0.000 0.492 1206 H N -0.330 118.612 119.070 -0.214 0.000 2.524 1206 H HA 0.070 4.631 4.556 0.008 0.000 0.282 1206 H C -0.141 175.151 175.328 -0.059 0.000 1.016 1206 H CA 0.636 56.515 56.048 -0.281 0.000 1.270 1206 H CB -0.178 29.295 29.762 -0.482 0.000 1.394 1206 H HN 0.592 nan 8.280 nan 0.000 0.568 1207 Y N 2.817 123.190 120.300 0.122 0.000 2.570 1207 Y HA 0.027 4.582 4.550 0.008 0.000 0.336 1207 Y C 0.716 176.700 175.900 0.141 0.000 1.284 1207 Y CA -0.785 57.415 58.100 0.167 0.000 1.761 1207 Y CB -0.079 38.463 38.460 0.136 0.000 1.724 1207 Y HN 0.015 nan 8.280 nan 0.000 0.455 1208 T N -1.579 113.165 114.554 0.317 0.000 2.895 1208 T HA 0.164 4.519 4.350 0.008 0.000 0.283 1208 T C 0.759 175.598 174.700 0.232 0.000 1.014 1208 T CA -1.012 61.220 62.100 0.221 0.000 1.037 1208 T CB 1.921 70.885 68.868 0.161 0.000 1.006 1208 T HN 0.424 nan 8.240 nan 0.000 0.468 1209 L N 1.134 122.461 121.223 0.173 0.000 2.079 1209 L HA -0.056 4.289 4.340 0.008 0.000 0.210 1209 L C 2.355 179.335 176.870 0.184 0.000 1.081 1209 L CA 1.844 56.790 54.840 0.177 0.000 0.752 1209 L CB -1.017 41.117 42.059 0.125 0.000 0.896 1209 L HN 0.727 nan 8.230 nan 0.000 0.433 1210 E N -0.645 119.654 120.200 0.166 0.000 2.058 1210 E HA -0.286 4.069 4.350 0.008 0.000 0.194 1210 E C 2.143 178.875 176.600 0.221 0.000 0.997 1210 E CA 1.720 58.218 56.400 0.163 0.000 0.801 1210 E CB -0.783 29.000 29.700 0.138 0.000 0.746 1210 E HN 0.574 nan 8.360 nan 0.000 0.450 1211 F N 1.121 121.136 119.950 0.109 0.000 2.146 1211 F HA -0.111 4.421 4.527 0.009 0.000 0.298 1211 F C 2.081 177.956 175.800 0.125 0.000 1.096 1211 F CA 0.633 58.703 58.000 0.116 0.000 1.275 1211 F CB -0.239 38.839 39.000 0.130 0.000 1.008 1211 F HN -0.077 nan 8.300 nan 0.000 0.480 1212 L N 0.702 121.961 121.223 0.059 0.000 2.042 1212 L HA -0.233 4.112 4.340 0.008 0.000 0.210 1212 L C 2.360 179.246 176.870 0.026 0.000 1.076 1212 L CA 1.804 56.582 54.840 -0.102 0.000 0.749 1212 L CB -0.974 41.020 42.059 -0.108 0.000 0.893 1212 L HN 0.055 nan 8.230 nan 0.000 0.432 1213 K N -0.810 119.717 120.400 0.211 0.000 2.057 1213 K HA -0.222 4.103 4.320 0.008 0.000 0.207 1213 K C 2.077 178.771 176.600 0.155 0.000 1.049 1213 K CA 1.436 57.886 56.287 0.272 0.000 0.931 1213 K CB -0.187 32.421 32.500 0.180 0.000 0.714 1213 K HN 0.351 nan 8.250 nan 0.000 0.440 1214 E N 0.818 121.045 120.200 0.045 0.000 2.070 1214 E HA -0.207 4.148 4.350 0.008 0.000 0.197 1214 E C 1.891 178.438 176.600 -0.087 0.000 1.004 1214 E CA 1.407 57.806 56.400 -0.001 0.000 0.805 1214 E CB 0.147 29.869 29.700 0.037 0.000 0.744 1214 E HN 0.045 nan 8.360 nan 0.000 0.451 1215 V N 0.770 120.521 119.914 -0.271 0.000 2.379 1215 V HA -0.206 3.919 4.120 0.008 0.000 0.245 1215 V C 2.049 178.102 176.094 -0.068 0.000 1.044 1215 V CA 1.675 63.814 62.300 -0.268 0.000 1.036 1215 V CB -0.760 30.782 31.823 -0.469 0.000 0.664 1215 V HN 0.541 nan 8.190 nan 0.000 0.453 1216 W N 0.261 121.468 121.300 -0.155 0.000 2.335 1216 W HA -0.241 4.424 4.660 0.008 0.000 0.311 1216 W C 2.253 178.761 176.519 -0.017 0.000 1.213 1216 W CA 1.918 59.230 57.345 -0.055 0.000 1.274 1216 W CB -0.236 29.287 29.460 0.104 0.000 1.148 1216 W HN 0.297 nan 8.180 nan 0.000 0.498 1217 L N 1.609 122.927 121.223 0.158 0.000 2.191 1217 L HA -0.081 4.264 4.340 0.008 0.000 0.212 1217 L C 0.940 177.786 176.870 -0.040 0.000 1.103 1217 L CA 1.665 56.542 54.840 0.062 0.000 0.769 1217 L CB -0.957 41.163 42.059 0.103 0.000 0.908 1217 L HN 0.012 nan 8.230 nan 0.000 0.438 1218 Q N 0.014 119.776 119.800 -0.063 0.000 2.260 1218 Q HA 0.228 4.573 4.340 0.008 0.000 0.242 1218 Q C 0.048 175.965 176.000 -0.139 0.000 0.932 1218 Q CA -1.136 54.619 55.803 -0.080 0.000 0.891 1218 Q CB 0.483 29.187 28.738 -0.056 0.000 1.222 1218 Q HN -0.163 nan 8.270 nan 0.000 0.453 1219 K N 1.422 121.742 120.400 -0.134 0.000 2.608 1219 K HA -0.212 4.113 4.320 0.008 0.000 0.272 1219 K C -0.958 175.477 176.600 -0.275 0.000 0.994 1219 K CA 1.208 57.383 56.287 -0.187 0.000 1.047 1219 K CB -0.025 32.387 32.500 -0.147 0.000 0.809 1219 K HN 0.700 nan 8.250 nan 0.000 0.486 1220 Q N 0.393 119.948 119.800 -0.409 0.000 2.371 1220 Q HA -0.054 4.291 4.340 0.008 0.000 0.236 1220 Q C -1.027 174.167 176.000 -1.343 0.000 0.656 1220 Q CA 0.060 55.516 55.803 -0.578 0.000 0.689 1220 Q CB -0.098 28.419 28.738 -0.369 0.000 0.492 1220 Q HN 0.538 nan 8.270 nan 0.000 0.392 1221 K N 0.000 119.420 120.400 -1.633 0.000 2.780 1221 K HA 0.000 4.325 4.320 0.008 0.000 0.191 1221 K CA 0.000 55.852 56.287 -0.725 0.000 0.838 1221 K CB 0.000 32.247 32.500 -0.421 0.000 1.064 1221 K HN 0.000 nan 8.250 nan 0.000 0.543