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 1xex_1_B DATA FIRST_RESID 1009 DATA SEQUENCE KKNVFMRTFE AISRNFSEIF AKLSPGGSAR LILENPXXXF SGGLEIEAKP DATA SEQUENCE AGKDVKRIEA MSGGEKALTA LAFVFAIQKF KPAPFYLFDQ IDAHLDDANV DATA SEQUENCE KRVADLIKES SKESQFIVIT LRDVMMANAD KIIGVSMRDG VSKVVSLSLE DATA SEQUENCE KAMKILEEIR KKQG 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 1009 K HA 0.000 nan 4.320 nan 0.000 0.191 1009 K C 0.000 176.569 176.600 -0.051 0.000 0.988 1009 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 1009 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 1010 K N 2.333 122.654 120.400 -0.131 0.000 2.520 1010 K HA -0.071 4.249 4.320 -0.000 0.000 0.197 1010 K C 1.137 177.781 176.600 0.074 0.000 1.043 1010 K CA 1.242 57.484 56.287 -0.074 0.000 0.944 1010 K CB -0.132 32.442 32.500 0.123 0.000 0.770 1010 K HN 0.271 nan 8.250 nan 0.000 0.480 1011 N N -0.647 118.094 118.700 0.069 0.000 2.290 1011 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 1011 N C 1.432 177.004 175.510 0.103 0.000 1.016 1011 N CA 0.471 53.571 53.050 0.082 0.000 0.871 1011 N CB 0.379 38.902 38.487 0.061 0.000 0.987 1011 N HN -0.053 nan 8.380 nan 0.000 0.431 1012 V N 0.389 120.365 119.914 0.103 0.000 2.685 1012 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 1012 V C 1.726 177.905 176.094 0.142 0.000 1.054 1012 V CA 0.645 63.010 62.300 0.108 0.000 1.076 1012 V CB -0.638 31.234 31.823 0.082 0.000 0.725 1012 V HN 0.278 nan 8.190 nan 0.000 0.467 1013 F N 0.760 120.696 119.950 -0.022 0.000 2.154 1013 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 1013 F C 2.235 178.061 175.800 0.043 0.000 1.087 1013 F CA 1.771 59.749 58.000 -0.036 0.000 1.274 1013 F CB -0.083 38.830 39.000 -0.145 0.000 1.009 1013 F HN 0.061 nan 8.300 nan 0.000 0.485 1014 M N -0.388 119.441 119.600 0.383 0.000 2.349 1014 M HA -0.042 4.438 4.480 -0.000 0.000 0.266 1014 M C 2.265 178.698 176.300 0.222 0.000 1.076 1014 M CA 1.071 56.577 55.300 0.343 0.000 1.126 1014 M CB -1.187 31.564 32.600 0.252 0.000 1.392 1014 M HN 0.218 nan 8.290 nan 0.000 0.440 1015 R N 0.676 121.266 120.500 0.151 0.000 2.092 1015 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 1015 R C 2.038 178.380 176.300 0.071 0.000 1.119 1015 R CA 2.135 58.302 56.100 0.111 0.000 0.970 1015 R CB -0.095 30.270 30.300 0.110 0.000 0.864 1015 R HN 0.431 nan 8.270 nan 0.000 0.440 1016 T N -0.991 113.560 114.554 -0.005 0.000 2.735 1016 T HA -0.115 4.235 4.350 -0.000 0.000 0.256 1016 T C 1.687 176.205 174.700 -0.304 0.000 1.042 1016 T CA 0.840 62.785 62.100 -0.257 0.000 1.147 1016 T CB -0.780 67.853 68.868 -0.392 0.000 0.865 1016 T HN 0.250 nan 8.240 nan 0.000 0.421 1017 F N 2.706 122.468 119.950 -0.313 0.000 2.147 1017 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 1017 F C 2.385 178.134 175.800 -0.085 0.000 1.084 1017 F CA 1.913 59.786 58.000 -0.211 0.000 1.268 1017 F CB -0.409 38.547 39.000 -0.074 0.000 1.009 1017 F HN 0.295 nan 8.300 nan 0.000 0.486 1018 E N -0.305 119.847 120.200 -0.081 0.000 2.208 1018 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 1018 E C 2.163 178.682 176.600 -0.134 0.000 0.988 1018 E CA 0.811 57.140 56.400 -0.119 0.000 0.828 1018 E CB -0.212 29.516 29.700 0.046 0.000 0.763 1018 E HN 0.473 nan 8.360 nan 0.000 0.478 1019 A N 0.795 123.548 122.820 -0.113 0.000 1.874 1019 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 1019 A C 2.125 179.655 177.584 -0.090 0.000 1.189 1019 A CA 0.869 52.886 52.037 -0.033 0.000 0.615 1019 A CB -0.457 18.610 19.000 0.110 0.000 0.830 1019 A HN 0.288 nan 8.150 nan 0.000 0.443 1020 I N -0.668 119.741 120.570 -0.269 0.000 2.142 1020 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 1020 I C 2.857 178.887 176.117 -0.146 0.000 1.078 1020 I CA 1.570 62.729 61.300 -0.236 0.000 1.343 1020 I CB -0.268 37.504 38.000 -0.379 0.000 1.046 1020 I HN 0.413 nan 8.210 nan 0.000 0.405 1021 S N 0.678 116.191 115.700 -0.312 0.000 2.383 1021 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 1021 S C 2.244 176.819 174.600 -0.042 0.000 1.030 1021 S CA 1.726 59.780 58.200 -0.244 0.000 1.002 1021 S CB -0.337 62.474 63.200 -0.648 0.000 0.829 1021 S HN 0.334 nan 8.310 nan 0.000 0.467 1022 R N 0.632 121.091 120.500 -0.069 0.000 2.096 1022 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 1022 R C 2.040 178.362 176.300 0.035 0.000 1.127 1022 R CA 1.971 58.066 56.100 -0.009 0.000 0.968 1022 R CB -0.458 29.839 30.300 -0.005 0.000 0.861 1022 R HN 0.601 nan 8.270 nan 0.000 0.440 1023 N N -0.498 118.236 118.700 0.058 0.000 2.106 1023 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 1023 N C 1.559 177.160 175.510 0.152 0.000 1.029 1023 N CA 1.105 54.212 53.050 0.095 0.000 0.848 1023 N CB -0.255 38.294 38.487 0.104 0.000 1.007 1023 N HN 0.100 nan 8.380 nan 0.000 0.423 1024 F N 2.185 122.159 119.950 0.040 0.000 2.120 1024 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 1024 F C 2.247 178.116 175.800 0.115 0.000 1.095 1024 F CA 1.254 59.314 58.000 0.100 0.000 1.249 1024 F CB -0.412 38.652 39.000 0.105 0.000 0.995 1024 F HN -0.092 nan 8.300 nan 0.000 0.480 1025 S N 0.165 115.812 115.700 -0.088 0.000 2.383 1025 S HA -0.197 4.272 4.470 -0.000 0.000 0.227 1025 S C 1.901 176.464 174.600 -0.061 0.000 1.026 1025 S CA 1.256 59.354 58.200 -0.170 0.000 0.981 1025 S CB -0.530 62.632 63.200 -0.063 0.000 0.818 1025 S HN 0.741 nan 8.310 nan 0.000 0.472 1026 E N 1.092 121.287 120.200 -0.008 0.000 2.152 1026 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 1026 E C 1.905 178.514 176.600 0.016 0.000 0.983 1026 E CA 0.808 57.214 56.400 0.010 0.000 0.818 1026 E CB -0.417 29.293 29.700 0.016 0.000 0.758 1026 E HN 0.455 nan 8.360 nan 0.000 0.467 1027 I N 0.501 121.092 120.570 0.036 0.000 2.193 1027 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 1027 I C 2.468 178.605 176.117 0.033 0.000 1.084 1027 I CA 1.091 62.425 61.300 0.057 0.000 1.365 1027 I CB -0.334 37.758 38.000 0.153 0.000 1.064 1027 I HN 0.046 nan 8.210 nan 0.000 0.410 1028 F N 2.075 121.924 119.950 -0.169 0.000 2.120 1028 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 1028 F C 2.472 178.188 175.800 -0.141 0.000 1.095 1028 F CA 1.604 59.473 58.000 -0.218 0.000 1.249 1028 F CB -0.330 38.367 39.000 -0.505 0.000 0.995 1028 F HN 0.018 nan 8.300 nan 0.000 0.480 1029 A N -0.219 122.664 122.820 0.105 0.000 2.019 1029 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 1029 A C 2.206 179.752 177.584 -0.064 0.000 1.164 1029 A CA 1.819 53.884 52.037 0.046 0.000 0.644 1029 A CB -0.611 18.421 19.000 0.052 0.000 0.805 1029 A HN 0.512 nan 8.150 nan 0.000 0.449 1030 K N -0.643 119.713 120.400 -0.075 0.000 2.098 1030 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 1030 K C 1.677 178.201 176.600 -0.127 0.000 1.051 1030 K CA 0.896 57.134 56.287 -0.080 0.000 0.957 1030 K CB -0.200 32.267 32.500 -0.055 0.000 0.738 1030 K HN 0.441 nan 8.250 nan 0.000 0.447 1031 L N 0.074 121.184 121.223 -0.187 0.000 2.217 1031 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 1031 L C 1.211 177.888 176.870 -0.321 0.000 1.107 1031 L CA 0.484 55.191 54.840 -0.222 0.000 0.783 1031 L CB 0.148 42.076 42.059 -0.217 0.000 0.919 1031 L HN -0.043 nan 8.230 nan 0.000 0.442 1032 S N 0.112 115.532 115.700 -0.466 0.000 2.150 1032 S HA 0.352 4.822 4.470 -0.000 0.000 0.171 1032 S C -2.435 172.041 174.600 -0.208 0.000 1.620 1032 S CA -1.588 56.356 58.200 -0.426 0.000 1.190 1032 S CB 0.340 63.037 63.200 -0.837 0.000 1.102 1032 S HN -0.159 nan 8.310 nan 0.000 0.464 1033 P HA 0.186 nan 4.420 nan 0.000 0.260 1033 P C 0.999 178.279 177.300 -0.034 0.000 1.172 1033 P CA 1.261 64.322 63.100 -0.066 0.000 0.760 1033 P CB 0.304 31.970 31.700 -0.056 0.000 0.773 1034 G N 1.888 110.682 108.800 -0.011 0.000 2.179 1034 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.260 1034 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.260 1034 G C 0.554 175.475 174.900 0.036 0.000 0.977 1034 G CA -0.071 45.034 45.100 0.008 0.000 0.641 1034 G HN 0.900 nan 8.290 nan 0.000 0.533 1035 G N -0.955 107.881 108.800 0.060 0.000 2.820 1035 G HA2 0.951 4.911 3.960 -0.000 0.000 0.291 1035 G HA3 0.951 4.911 3.960 -0.000 0.000 0.291 1035 G C -0.084 174.961 174.900 0.241 0.000 1.323 1035 G CA 0.558 45.756 45.100 0.163 0.000 1.055 1035 G HN 1.732 nan 8.290 nan 0.000 0.520 1036 S N -2.701 113.187 115.700 0.313 0.000 2.615 1036 S HA 0.829 5.299 4.470 -0.000 0.000 0.269 1036 S C -0.941 173.382 174.600 -0.461 0.000 1.161 1036 S CA -0.192 58.055 58.200 0.078 0.000 0.817 1036 S CB 1.578 64.777 63.200 -0.002 0.000 1.131 1036 S HN 2.288 nan 8.310 nan 0.000 0.467 1037 A N 0.902 123.351 122.820 -0.618 0.000 2.512 1037 A HA 0.783 5.103 4.320 -0.000 0.000 0.294 1037 A C -0.958 176.437 177.584 -0.316 0.000 1.054 1037 A CA -0.822 50.751 52.037 -0.773 0.000 0.756 1037 A CB 1.252 19.206 19.000 -1.743 0.000 1.293 1037 A HN 0.786 nan 8.150 nan 0.000 0.395 1038 R N 1.162 121.642 120.500 -0.034 0.000 2.803 1038 R HA 0.663 5.003 4.340 -0.000 0.000 0.276 1038 R C -0.965 175.459 176.300 0.206 0.000 0.978 1038 R CA -0.818 55.349 56.100 0.110 0.000 0.939 1038 R CB 1.874 32.199 30.300 0.043 0.000 1.179 1038 R HN 0.597 nan 8.270 nan 0.000 0.472 1039 L N 3.955 125.291 121.223 0.189 0.000 2.701 1039 L HA 0.391 4.731 4.340 -0.000 0.000 0.237 1039 L C -0.234 176.824 176.870 0.313 0.000 1.204 1039 L CA -0.314 54.614 54.840 0.147 0.000 1.109 1039 L CB 0.026 42.106 42.059 0.035 0.000 1.409 1039 L HN 0.418 nan 8.230 nan 0.000 0.428 1040 I N 1.385 122.076 120.570 0.201 0.000 2.648 1040 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 1040 I C 0.297 176.508 176.117 0.158 0.000 1.153 1040 I CA -0.081 61.335 61.300 0.193 0.000 1.426 1040 I CB 0.564 38.621 38.000 0.095 0.000 1.381 1040 I HN 0.277 nan 8.210 nan 0.000 0.571 1041 L N 5.670 126.959 121.223 0.110 0.000 2.350 1041 L HA 0.176 4.516 4.340 -0.000 0.000 0.275 1041 L C 1.456 178.306 176.870 -0.032 0.000 1.099 1041 L CA -0.043 54.771 54.840 -0.044 0.000 0.808 1041 L CB 1.060 43.010 42.059 -0.183 0.000 1.149 1041 L HN 0.693 nan 8.230 nan 0.000 0.442 1042 E N 2.018 122.188 120.200 -0.051 0.000 2.152 1042 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 1042 E C 0.348 176.911 176.600 -0.061 0.000 0.983 1042 E CA 0.739 57.111 56.400 -0.046 0.000 0.818 1042 E CB 0.344 30.016 29.700 -0.047 0.000 0.758 1042 E HN 0.614 nan 8.360 nan 0.000 0.467 1043 N N 0.811 119.459 118.700 -0.087 0.000 2.762 1043 N HA 0.229 4.969 4.740 -0.000 0.000 0.252 1043 N C -2.733 172.706 175.510 -0.118 0.000 1.269 1043 N CA -1.552 51.433 53.050 -0.109 0.000 0.799 1043 N CB 1.132 39.532 38.487 -0.145 0.000 1.173 1043 N HN -0.114 nan 8.380 nan 0.000 0.516 1049 S N 0.104 115.626 115.700 -0.298 0.000 2.456 1049 S HA 0.353 4.823 4.470 -0.000 0.000 0.224 1049 S C 1.640 176.185 174.600 -0.093 0.000 1.035 1049 S CA 0.680 58.761 58.200 -0.199 0.000 0.940 1049 S CB 0.301 63.363 63.200 -0.229 0.000 0.799 1049 S HN 0.724 nan 8.310 nan 0.000 0.508 1050 G N 0.774 109.521 108.800 -0.088 0.000 3.380 1050 G HA2 0.625 4.585 3.960 -0.000 0.000 0.188 1050 G HA3 0.625 4.585 3.960 -0.000 0.000 0.188 1050 G C 0.212 175.095 174.900 -0.028 0.000 1.892 1050 G CA 0.219 45.287 45.100 -0.054 0.000 0.912 1050 G HN 0.573 nan 8.290 nan 0.000 0.609 1051 G N -1.661 107.121 108.800 -0.031 0.000 3.086 1051 G HA2 0.526 4.486 3.960 -0.000 0.000 0.282 1051 G HA3 0.526 4.486 3.960 -0.000 0.000 0.282 1051 G C -1.774 173.112 174.900 -0.024 0.000 1.343 1051 G CA -0.698 44.394 45.100 -0.014 0.000 0.895 1051 G HN 0.596 nan 8.290 nan 0.000 0.557 1052 L N 0.840 122.054 121.223 -0.015 0.000 2.325 1052 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 1052 L C -0.616 176.222 176.870 -0.053 0.000 1.004 1052 L CA -0.735 54.095 54.840 -0.016 0.000 0.823 1052 L CB 1.508 43.589 42.059 0.036 0.000 1.236 1052 L HN 0.420 nan 8.230 nan 0.000 0.415 1053 E N 5.465 125.642 120.200 -0.039 0.000 2.222 1053 E HA 0.524 4.874 4.350 -0.000 0.000 0.267 1053 E C -0.930 175.619 176.600 -0.084 0.000 0.963 1053 E CA -0.668 55.694 56.400 -0.064 0.000 0.837 1053 E CB 2.947 32.626 29.700 -0.035 0.000 1.183 1053 E HN 0.501 nan 8.360 nan 0.000 0.403 1054 I N 1.323 121.824 120.570 -0.115 0.000 2.447 1054 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 1054 I C -0.190 175.900 176.117 -0.046 0.000 1.023 1054 I CA -0.458 60.770 61.300 -0.120 0.000 1.083 1054 I CB 1.542 39.398 38.000 -0.241 0.000 1.245 1054 I HN 0.185 nan 8.210 nan 0.000 0.434 1055 E N 5.614 125.811 120.200 -0.006 0.000 2.165 1055 E HA 0.706 5.056 4.350 -0.000 0.000 0.266 1055 E C -0.952 175.602 176.600 -0.076 0.000 0.889 1055 E CA -0.727 55.658 56.400 -0.026 0.000 0.756 1055 E CB 2.681 32.371 29.700 -0.017 0.000 1.131 1055 E HN 0.672 nan 8.360 nan 0.000 0.411 1056 A N 3.521 126.278 122.820 -0.105 0.000 2.365 1056 A HA 0.608 4.928 4.320 -0.000 0.000 0.318 1056 A C -0.694 176.827 177.584 -0.106 0.000 1.091 1056 A CA -0.709 51.181 52.037 -0.244 0.000 0.763 1056 A CB 1.404 20.285 19.000 -0.199 0.000 1.248 1056 A HN 0.457 nan 8.150 nan 0.000 0.442 1057 K N 3.316 123.657 120.400 -0.098 0.000 2.690 1057 K HA 0.374 4.694 4.320 -0.000 0.000 0.243 1057 K C -3.013 173.667 176.600 0.133 0.000 0.982 1057 K CA -1.616 54.685 56.287 0.024 0.000 0.955 1057 K CB 2.292 34.789 32.500 -0.005 0.000 1.185 1057 K HN 0.572 nan 8.250 nan 0.000 0.467 1058 P HA 0.120 nan 4.420 nan 0.000 0.289 1058 P C -0.636 176.714 177.300 0.084 0.000 1.299 1058 P CA -0.498 62.699 63.100 0.161 0.000 0.766 1058 P CB 0.535 32.308 31.700 0.121 0.000 1.226 1059 A N -0.265 122.587 122.820 0.053 0.000 2.515 1059 A HA 0.421 4.741 4.320 -0.000 0.000 0.263 1059 A C 1.419 179.017 177.584 0.025 0.000 1.096 1059 A CA 0.851 52.907 52.037 0.031 0.000 0.769 1059 A CB -1.787 17.222 19.000 0.014 0.000 1.040 1059 A HN 0.845 nan 8.150 nan 0.000 0.505 1060 G N 2.690 111.503 108.800 0.023 0.000 2.579 1060 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.222 1060 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.222 1060 G C 0.549 175.460 174.900 0.018 0.000 1.201 1060 G CA 0.573 45.683 45.100 0.017 0.000 0.710 1060 G HN 0.847 nan 8.290 nan 0.000 0.516 1061 K N 1.774 122.189 120.400 0.024 0.000 2.180 1061 K HA 0.431 4.751 4.320 -0.000 0.000 0.251 1061 K C 0.012 176.625 176.600 0.021 0.000 1.014 1061 K CA -0.070 56.230 56.287 0.023 0.000 0.913 1061 K CB 0.480 32.998 32.500 0.029 0.000 1.008 1061 K HN 0.340 nan 8.250 nan 0.000 0.490 1062 D N 0.477 120.886 120.400 0.016 0.000 2.354 1062 D HA 0.073 4.713 4.640 -0.000 0.000 0.247 1062 D C -0.285 176.021 176.300 0.010 0.000 1.138 1062 D CA -0.284 53.722 54.000 0.011 0.000 0.958 1062 D CB 1.013 41.817 40.800 0.007 0.000 1.144 1062 D HN 0.035 nan 8.370 nan 0.000 0.458 1063 V N 1.511 121.427 119.914 0.003 0.000 2.508 1063 V HA 0.155 4.275 4.120 -0.000 0.000 0.281 1063 V C 0.350 176.440 176.094 -0.005 0.000 1.041 1063 V CA 0.269 62.566 62.300 -0.005 0.000 1.016 1063 V CB -0.043 31.773 31.823 -0.011 0.000 0.984 1063 V HN 0.380 nan 8.190 nan 0.000 0.478 1064 K N 3.840 124.236 120.400 -0.007 0.000 2.502 1064 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 1064 K C -0.643 175.950 176.600 -0.012 0.000 0.938 1064 K CA -1.016 55.267 56.287 -0.007 0.000 0.819 1064 K CB 2.617 35.117 32.500 -0.000 0.000 1.333 1064 K HN 0.511 nan 8.250 nan 0.000 0.434 1065 R N 1.502 121.992 120.500 -0.017 0.000 2.679 1065 R HA 0.055 4.395 4.340 -0.000 0.000 0.268 1065 R C 1.473 177.759 176.300 -0.023 0.000 1.044 1065 R CA 0.070 56.155 56.100 -0.025 0.000 1.105 1065 R CB 0.238 30.520 30.300 -0.030 0.000 0.989 1065 R HN 0.682 nan 8.270 nan 0.000 0.447 1066 I N 2.490 123.041 120.570 -0.032 0.000 2.181 1066 I HA -0.376 3.794 4.170 -0.000 0.000 0.247 1066 I C 1.688 177.791 176.117 -0.024 0.000 1.081 1066 I CA 1.779 63.065 61.300 -0.023 0.000 1.340 1066 I CB 0.002 37.972 38.000 -0.051 0.000 1.036 1066 I HN 0.690 nan 8.210 nan 0.000 0.417 1067 E N 1.155 121.333 120.200 -0.035 0.000 2.463 1067 E HA -0.158 4.192 4.350 -0.000 0.000 0.201 1067 E C 1.607 178.193 176.600 -0.023 0.000 1.045 1067 E CA 1.094 57.474 56.400 -0.032 0.000 0.872 1067 E CB -0.393 29.286 29.700 -0.035 0.000 0.797 1067 E HN 0.661 nan 8.360 nan 0.000 0.538 1068 A N 0.448 123.258 122.820 -0.016 0.000 2.348 1068 A HA 0.275 4.595 4.320 -0.000 0.000 0.224 1068 A C 1.168 178.749 177.584 -0.004 0.000 1.227 1068 A CA -0.341 51.690 52.037 -0.011 0.000 0.885 1068 A CB -0.038 18.957 19.000 -0.009 0.000 0.933 1068 A HN 0.083 nan 8.150 nan 0.000 0.506 1069 M N 0.639 120.239 119.600 0.000 0.000 2.114 1069 M HA 0.244 4.724 4.480 -0.000 0.000 0.293 1069 M C 1.003 177.303 176.300 -0.000 0.000 1.201 1069 M CA -0.222 55.084 55.300 0.011 0.000 1.107 1069 M CB 0.735 33.353 32.600 0.030 0.000 1.405 1069 M HN 0.341 nan 8.290 nan 0.000 0.486 1070 S N 0.198 115.900 115.700 0.004 0.000 2.593 1070 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 1070 S C 1.165 175.752 174.600 -0.022 0.000 1.334 1070 S CA -0.403 57.793 58.200 -0.008 0.000 1.015 1070 S CB 0.967 64.167 63.200 0.000 0.000 0.912 1070 S HN 0.846 nan 8.310 nan 0.000 0.541 1071 G N 1.591 110.363 108.800 -0.047 0.000 2.513 1071 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 1071 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 1071 G C 1.359 176.213 174.900 -0.076 0.000 1.160 1071 G CA 0.846 45.886 45.100 -0.100 0.000 0.767 1071 G HN 1.074 nan 8.290 nan 0.000 0.571 1072 G N 0.263 109.052 108.800 -0.019 0.000 2.402 1072 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 1072 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 1072 G C 1.645 176.559 174.900 0.023 0.000 1.162 1072 G CA 1.054 46.169 45.100 0.025 0.000 0.777 1072 G HN 0.537 nan 8.290 nan 0.000 0.539 1073 E N 0.222 120.435 120.200 0.023 0.000 2.150 1073 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 1073 E C 2.493 179.132 176.600 0.065 0.000 0.985 1073 E CA 0.688 57.117 56.400 0.049 0.000 0.814 1073 E CB -0.019 29.716 29.700 0.059 0.000 0.752 1073 E HN 0.374 nan 8.360 nan 0.000 0.466 1074 K N 0.539 120.957 120.400 0.030 0.000 2.025 1074 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 1074 K C 2.206 178.823 176.600 0.028 0.000 1.049 1074 K CA 1.085 57.385 56.287 0.022 0.000 0.933 1074 K CB -0.113 32.373 32.500 -0.022 0.000 0.714 1074 K HN 0.030 nan 8.250 nan 0.000 0.438 1075 A N 1.285 124.115 122.820 0.017 0.000 1.902 1075 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 1075 A C 2.095 179.689 177.584 0.017 0.000 1.181 1075 A CA 1.212 53.268 52.037 0.032 0.000 0.623 1075 A CB -0.497 18.557 19.000 0.091 0.000 0.818 1075 A HN 0.243 nan 8.150 nan 0.000 0.443 1076 L N -0.378 120.861 121.223 0.027 0.000 2.027 1076 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 1076 L C 2.494 179.415 176.870 0.085 0.000 1.074 1076 L CA 2.734 57.579 54.840 0.008 0.000 0.745 1076 L CB -0.899 41.150 42.059 -0.018 0.000 0.898 1076 L HN 0.362 nan 8.230 nan 0.000 0.433 1077 T N -0.071 114.599 114.554 0.193 0.000 2.746 1077 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 1077 T C 1.917 176.803 174.700 0.311 0.000 1.039 1077 T CA 1.330 63.655 62.100 0.375 0.000 1.142 1077 T CB -0.590 68.484 68.868 0.342 0.000 0.866 1077 T HN 0.517 nan 8.240 nan 0.000 0.444 1078 A N 1.097 124.001 122.820 0.139 0.000 1.940 1078 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 1078 A C 2.322 179.947 177.584 0.068 0.000 1.176 1078 A CA 1.151 53.243 52.037 0.093 0.000 0.631 1078 A CB -0.875 18.142 19.000 0.029 0.000 0.814 1078 A HN 0.468 nan 8.150 nan 0.000 0.446 1079 L N -0.968 120.211 121.223 -0.074 0.000 2.093 1079 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 1079 L C 3.077 179.739 176.870 -0.348 0.000 1.085 1079 L CA 1.019 55.615 54.840 -0.406 0.000 0.755 1079 L CB -0.444 41.284 42.059 -0.552 0.000 0.904 1079 L HN 0.474 nan 8.230 nan 0.000 0.435 1080 A N -0.322 122.546 122.820 0.080 0.000 1.908 1080 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 1080 A C 2.096 180.002 177.584 0.536 0.000 1.181 1080 A CA 1.673 53.929 52.037 0.365 0.000 0.627 1080 A CB -0.835 18.474 19.000 0.516 0.000 0.818 1080 A HN 0.415 nan 8.150 nan 0.000 0.445 1081 F N 0.818 120.952 119.950 0.308 0.000 2.051 1081 F HA -0.165 4.362 4.527 0.000 0.000 0.296 1081 F C 2.369 178.201 175.800 0.053 0.000 1.122 1081 F CA 1.884 59.917 58.000 0.055 0.000 1.201 1081 F CB -0.688 38.205 39.000 -0.178 0.000 0.978 1081 F HN 0.030 nan 8.300 nan 0.000 0.472 1082 V N 0.320 120.220 119.914 -0.023 0.000 2.282 1082 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 1082 V C 2.495 178.623 176.094 0.056 0.000 1.057 1082 V CA 2.289 64.530 62.300 -0.100 0.000 1.032 1082 V CB -1.049 30.690 31.823 -0.139 0.000 0.645 1082 V HN 0.377 nan 8.190 nan 0.000 0.447 1083 F N 0.166 120.116 119.950 0.000 0.000 2.202 1083 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 1083 F C 2.483 178.297 175.800 0.024 0.000 1.082 1083 F CA 0.730 58.735 58.000 0.008 0.000 1.313 1083 F CB -0.328 38.677 39.000 0.008 0.000 1.024 1083 F HN 0.192 nan 8.300 nan 0.000 0.495 1084 A N 0.605 123.558 122.820 0.222 0.000 1.969 1084 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 1084 A C 2.007 179.610 177.584 0.032 0.000 1.169 1084 A CA 1.197 53.311 52.037 0.127 0.000 0.635 1084 A CB -0.879 18.215 19.000 0.157 0.000 0.810 1084 A HN 0.424 nan 8.150 nan 0.000 0.445 1085 I N -0.748 119.774 120.570 -0.080 0.000 2.439 1085 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 1085 I C 2.473 178.656 176.117 0.110 0.000 1.139 1085 I CA 1.068 62.325 61.300 -0.072 0.000 1.438 1085 I CB -0.472 37.397 38.000 -0.218 0.000 1.085 1085 I HN 0.400 nan 8.210 nan 0.000 0.427 1086 Q N 0.841 120.735 119.800 0.156 0.000 2.245 1086 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 1086 Q C 2.207 178.327 176.000 0.200 0.000 0.955 1086 Q CA 0.790 56.738 55.803 0.242 0.000 0.870 1086 Q CB -0.046 28.875 28.738 0.305 0.000 0.945 1086 Q HN 0.371 nan 8.270 nan 0.000 0.461 1087 K N 0.417 120.912 120.400 0.158 0.000 2.155 1087 K HA -0.118 4.202 4.320 -0.000 0.000 0.203 1087 K C 1.722 178.409 176.600 0.144 0.000 1.052 1087 K CA 0.614 56.977 56.287 0.127 0.000 0.948 1087 K CB 0.014 32.578 32.500 0.106 0.000 0.728 1087 K HN 0.126 nan 8.250 nan 0.000 0.448 1088 F N 1.586 121.545 119.950 0.015 0.000 2.186 1088 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 1088 F C 0.809 176.611 175.800 0.002 0.000 1.090 1088 F CA 1.206 59.203 58.000 -0.004 0.000 1.307 1088 F CB 0.250 39.230 39.000 -0.032 0.000 1.019 1088 F HN -0.209 nan 8.300 nan 0.000 0.489 1089 K N 0.952 121.350 120.400 -0.002 0.000 2.687 1089 K HA 0.308 4.628 4.320 -0.000 0.000 0.197 1089 K C -2.722 173.881 176.600 0.004 0.000 1.049 1089 K CA -2.134 54.097 56.287 -0.093 0.000 1.030 1089 K CB 0.726 33.201 32.500 -0.042 0.000 1.261 1089 K HN -0.116 nan 8.250 nan 0.000 0.565 1090 P HA -0.036 nan 4.420 nan 0.000 0.262 1090 P C -1.106 176.183 177.300 -0.018 0.000 1.182 1090 P CA 0.096 63.238 63.100 0.071 0.000 0.761 1090 P CB 1.118 32.839 31.700 0.036 0.000 0.795 1091 A N 6.087 128.862 122.820 -0.075 0.000 2.320 1091 A HA 0.552 4.872 4.320 -0.000 0.000 0.334 1091 A C -1.399 175.965 177.584 -0.367 0.000 1.147 1091 A CA -1.381 50.421 52.037 -0.392 0.000 0.820 1091 A CB 0.379 18.859 19.000 -0.867 0.000 1.218 1091 A HN 0.394 nan 8.150 nan 0.000 0.482 1092 P HA 0.020 nan 4.420 nan 0.000 0.223 1092 P C -0.180 177.064 177.300 -0.094 0.000 1.151 1092 P CA 1.237 64.264 63.100 -0.121 0.000 0.787 1092 P CB -0.224 31.470 31.700 -0.010 0.000 0.788 1093 F N -2.378 117.284 119.950 -0.480 0.000 2.693 1093 F HA 0.655 5.182 4.527 -0.000 0.000 0.309 1093 F C -1.992 173.310 175.800 -0.830 0.000 1.129 1093 F CA -1.820 55.874 58.000 -0.509 0.000 0.948 1093 F CB 0.567 39.380 39.000 -0.310 0.000 1.315 1093 F HN -0.349 nan 8.300 nan 0.000 0.447 1094 Y N 2.050 122.081 120.300 -0.448 0.000 2.477 1094 Y HA 0.706 5.256 4.550 0.000 0.000 0.347 1094 Y C -1.311 174.361 175.900 -0.379 0.000 0.981 1094 Y CA -1.100 56.648 58.100 -0.586 0.000 1.033 1094 Y CB 2.334 40.287 38.460 -0.844 0.000 1.245 1094 Y HN 0.817 nan 8.280 nan 0.000 0.455 1095 L N 4.179 125.305 121.223 -0.160 0.000 2.343 1095 L HA 0.630 4.970 4.340 -0.000 0.000 0.278 1095 L C -1.997 174.955 176.870 0.136 0.000 0.996 1095 L CA -0.445 54.402 54.840 0.011 0.000 0.831 1095 L CB 0.380 42.540 42.059 0.169 0.000 1.232 1095 L HN 0.521 nan 8.230 nan 0.000 0.413 1096 F N 3.390 123.481 119.950 0.235 0.000 2.449 1096 F HA 0.389 4.916 4.527 0.000 0.000 0.342 1096 F C -0.089 175.791 175.800 0.134 0.000 1.127 1096 F CA -0.928 57.188 58.000 0.193 0.000 0.975 1096 F CB 1.796 40.932 39.000 0.227 0.000 1.146 1096 F HN 0.408 nan 8.300 nan 0.000 0.444 1097 D N 4.230 124.806 120.400 0.293 0.000 2.414 1097 D HA 0.131 4.771 4.640 -0.000 0.000 0.232 1097 D C -0.394 175.976 176.300 0.117 0.000 1.070 1097 D CA 0.011 54.114 54.000 0.172 0.000 0.839 1097 D CB 0.942 41.821 40.800 0.131 0.000 1.079 1097 D HN 0.590 nan 8.370 nan 0.000 0.521 1098 Q N 2.630 122.485 119.800 0.091 0.000 2.448 1098 Q HA -0.180 4.160 4.340 -0.000 0.000 0.356 1098 Q C 0.873 176.876 176.000 0.005 0.000 1.430 1098 Q CA 0.402 56.225 55.803 0.033 0.000 1.011 1098 Q CB -0.914 27.828 28.738 0.006 0.000 1.203 1098 Q HN 0.702 nan 8.270 nan 0.000 0.351 1099 I N -2.212 118.361 120.570 0.005 0.000 3.956 1099 I HA 0.094 4.264 4.170 -0.000 0.000 0.333 1099 I C 0.585 176.666 176.117 -0.059 0.000 1.302 1099 I CA 0.212 61.478 61.300 -0.058 0.000 1.122 1099 I CB 0.258 38.166 38.000 -0.152 0.000 1.013 1099 I HN 0.109 nan 8.210 nan 0.000 0.405 1100 D N 1.250 121.626 120.400 -0.040 0.000 2.593 1100 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 1100 D C 1.461 177.714 176.300 -0.077 0.000 1.257 1100 D CA 0.025 54.002 54.000 -0.039 0.000 0.828 1100 D CB 0.532 41.325 40.800 -0.010 0.000 1.049 1100 D HN 0.239 nan 8.370 nan 0.000 0.490 1101 A N -0.089 122.633 122.820 -0.164 0.000 2.119 1101 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 1101 A C 1.137 178.462 177.584 -0.431 0.000 1.153 1101 A CA 0.908 52.755 52.037 -0.317 0.000 0.692 1101 A CB -0.592 18.143 19.000 -0.442 0.000 0.799 1101 A HN 0.430 nan 8.150 nan 0.000 0.458 1102 H N -1.959 117.107 119.070 -0.007 0.000 3.058 1102 H HA 0.417 4.973 4.556 -0.000 0.000 0.266 1102 H C -0.151 175.171 175.328 -0.009 0.000 1.135 1102 H CA -0.510 55.534 56.048 -0.006 0.000 1.174 1102 H CB 0.431 30.189 29.762 -0.007 0.000 1.581 1102 H HN 0.264 nan 8.280 nan 0.000 0.553 1103 L N 1.998 123.259 121.223 0.064 0.000 2.399 1103 L HA 0.209 4.549 4.340 -0.000 0.000 0.266 1103 L C 0.180 177.060 176.870 0.017 0.000 1.114 1103 L CA -0.770 54.090 54.840 0.033 0.000 0.804 1103 L CB 0.926 42.990 42.059 0.008 0.000 1.146 1103 L HN 0.329 nan 8.230 nan 0.000 0.451 1104 D N -0.986 119.420 120.400 0.011 0.000 2.387 1104 D HA 0.051 4.691 4.640 -0.000 0.000 0.251 1104 D C 0.379 176.678 176.300 -0.002 0.000 1.141 1104 D CA -0.606 53.397 54.000 0.005 0.000 0.987 1104 D CB 0.816 41.619 40.800 0.004 0.000 1.116 1104 D HN 0.397 nan 8.370 nan 0.000 0.491 1105 D N -0.012 120.387 120.400 -0.003 0.000 2.172 1105 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 1105 D C 1.987 178.282 176.300 -0.009 0.000 0.999 1105 D CA 1.827 55.824 54.000 -0.005 0.000 0.856 1105 D CB -0.452 40.346 40.800 -0.004 0.000 0.934 1105 D HN 0.553 nan 8.370 nan 0.000 0.453 1106 A N 0.813 123.626 122.820 -0.012 0.000 1.872 1106 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 1106 A C 2.087 179.657 177.584 -0.025 0.000 1.187 1106 A CA 1.260 53.286 52.037 -0.019 0.000 0.614 1106 A CB -0.421 18.567 19.000 -0.020 0.000 0.826 1106 A HN 0.089 nan 8.150 nan 0.000 0.442 1107 N N 0.027 118.713 118.700 -0.024 0.000 2.188 1107 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 1107 N C 1.601 177.098 175.510 -0.021 0.000 1.018 1107 N CA 1.368 54.400 53.050 -0.031 0.000 0.858 1107 N CB -0.407 38.063 38.487 -0.029 0.000 0.989 1107 N HN 0.199 nan 8.380 nan 0.000 0.426 1108 V N 0.924 120.831 119.914 -0.012 0.000 2.332 1108 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 1108 V C 2.338 178.428 176.094 -0.006 0.000 1.055 1108 V CA 1.516 63.813 62.300 -0.005 0.000 1.038 1108 V CB -0.447 31.375 31.823 -0.002 0.000 0.651 1108 V HN 0.262 nan 8.190 nan 0.000 0.450 1109 K N 0.591 120.984 120.400 -0.012 0.000 2.057 1109 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 1109 K C 2.211 178.796 176.600 -0.025 0.000 1.049 1109 K CA 1.574 57.851 56.287 -0.017 0.000 0.931 1109 K CB -0.349 32.140 32.500 -0.018 0.000 0.714 1109 K HN 0.362 nan 8.250 nan 0.000 0.440 1110 R N -0.525 119.958 120.500 -0.029 0.000 2.075 1110 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 1110 R C 2.224 178.507 176.300 -0.028 0.000 1.126 1110 R CA 1.367 57.444 56.100 -0.039 0.000 0.963 1110 R CB -0.385 29.882 30.300 -0.054 0.000 0.858 1110 R HN 0.013 nan 8.270 nan 0.000 0.435 1111 V N 0.849 120.762 119.914 -0.001 0.000 2.358 1111 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 1111 V C 2.366 178.458 176.094 -0.003 0.000 1.047 1111 V CA 1.923 64.251 62.300 0.047 0.000 1.035 1111 V CB -0.564 31.308 31.823 0.082 0.000 0.658 1111 V HN 0.409 nan 8.190 nan 0.000 0.452 1112 A N -0.302 122.511 122.820 -0.012 0.000 1.933 1112 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 1112 A C 1.974 179.516 177.584 -0.069 0.000 1.175 1112 A CA 1.932 53.950 52.037 -0.031 0.000 0.628 1112 A CB -0.498 18.495 19.000 -0.012 0.000 0.814 1112 A HN 0.543 nan 8.150 nan 0.000 0.444 1113 D N -0.565 119.796 120.400 -0.065 0.000 2.149 1113 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 1113 D C 1.828 178.058 176.300 -0.117 0.000 0.972 1113 D CA 0.840 54.794 54.000 -0.076 0.000 0.835 1113 D CB -0.301 40.464 40.800 -0.058 0.000 0.966 1113 D HN 0.333 nan 8.370 nan 0.000 0.476 1114 L N 0.881 122.022 121.223 -0.137 0.000 2.017 1114 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 1114 L C 2.229 178.897 176.870 -0.336 0.000 1.073 1114 L CA 1.232 55.947 54.840 -0.208 0.000 0.745 1114 L CB -0.304 41.627 42.059 -0.213 0.000 0.894 1114 L HN -0.023 nan 8.230 nan 0.000 0.432 1115 I N -0.873 119.469 120.570 -0.379 0.000 2.286 1115 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 1115 I C 2.413 178.252 176.117 -0.463 0.000 1.115 1115 I CA 1.020 61.954 61.300 -0.611 0.000 1.392 1115 I CB -0.338 37.408 38.000 -0.423 0.000 1.065 1115 I HN 0.204 nan 8.210 nan 0.000 0.418 1116 K N 1.275 121.535 120.400 -0.234 0.000 2.097 1116 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 1116 K C 1.927 178.462 176.600 -0.110 0.000 1.049 1116 K CA 1.502 57.711 56.287 -0.130 0.000 0.933 1116 K CB -0.197 32.257 32.500 -0.075 0.000 0.717 1116 K HN 0.291 nan 8.250 nan 0.000 0.442 1117 E N -0.400 119.719 120.200 -0.135 0.000 2.015 1117 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 1117 E C 1.689 178.248 176.600 -0.068 0.000 0.991 1117 E CA 1.489 57.834 56.400 -0.091 0.000 0.802 1117 E CB -0.053 29.588 29.700 -0.098 0.000 0.759 1117 E HN 0.282 nan 8.360 nan 0.000 0.447 1118 S N 0.507 116.130 115.700 -0.128 0.000 2.465 1118 S HA -0.138 4.332 4.470 -0.000 0.000 0.241 1118 S C 1.867 176.606 174.600 0.232 0.000 1.000 1118 S CA 0.859 59.065 58.200 0.010 0.000 0.964 1118 S CB -0.231 62.939 63.200 -0.050 0.000 0.763 1118 S HN 0.179 nan 8.310 nan 0.000 0.512 1119 S N 1.118 116.891 115.700 0.122 0.000 2.465 1119 S HA -0.076 4.394 4.470 -0.000 0.000 0.241 1119 S C 1.576 176.284 174.600 0.181 0.000 1.000 1119 S CA 0.950 59.315 58.200 0.276 0.000 0.964 1119 S CB -0.172 63.098 63.200 0.116 0.000 0.763 1119 S HN 0.499 nan 8.310 nan 0.000 0.512 1120 K N -0.039 120.425 120.400 0.108 0.000 2.432 1120 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 1120 K C 1.674 178.317 176.600 0.071 0.000 1.038 1120 K CA 0.855 57.184 56.287 0.070 0.000 0.986 1120 K CB 0.126 32.649 32.500 0.039 0.000 0.782 1120 K HN 0.516 nan 8.250 nan 0.000 0.485 1121 E N -0.600 119.661 120.200 0.101 0.000 2.354 1121 E HA 0.103 4.453 4.350 -0.000 0.000 0.203 1121 E C -0.009 176.634 176.600 0.073 0.000 0.841 1121 E CA 0.062 56.508 56.400 0.076 0.000 1.046 1121 E CB 0.964 30.706 29.700 0.070 0.000 1.040 1121 E HN -0.063 nan 8.360 nan 0.000 0.504 1122 S N 0.439 116.203 115.700 0.106 0.000 2.648 1122 S HA 0.283 4.753 4.470 -0.000 0.000 0.305 1122 S C -0.708 173.850 174.600 -0.071 0.000 1.094 1122 S CA -0.747 57.447 58.200 -0.010 0.000 0.983 1122 S CB 2.282 65.458 63.200 -0.040 0.000 1.101 1122 S HN 0.062 nan 8.310 nan 0.000 0.514 1123 Q N 0.468 120.177 119.800 -0.152 0.000 2.243 1123 Q HA 0.493 4.833 4.340 -0.000 0.000 0.252 1123 Q C -1.864 173.966 176.000 -0.284 0.000 0.909 1123 Q CA -0.171 55.582 55.803 -0.084 0.000 0.922 1123 Q CB 0.490 29.219 28.738 -0.015 0.000 1.215 1123 Q HN 0.555 nan 8.270 nan 0.000 0.427 1124 F N 3.983 123.977 119.950 0.073 0.000 2.507 1124 F HA 0.469 4.996 4.527 0.000 0.000 0.328 1124 F C -0.395 175.408 175.800 0.005 0.000 1.136 1124 F CA -0.612 57.398 58.000 0.017 0.000 0.930 1124 F CB 1.393 40.392 39.000 -0.002 0.000 1.166 1124 F HN 0.388 nan 8.300 nan 0.000 0.436 1125 I N 5.009 125.657 120.570 0.130 0.000 2.464 1125 I HA 0.364 4.534 4.170 -0.000 0.000 0.277 1125 I C -1.076 175.114 176.117 0.122 0.000 1.040 1125 I CA -0.723 60.638 61.300 0.102 0.000 1.153 1125 I CB 1.129 39.166 38.000 0.062 0.000 1.274 1125 I HN 0.179 nan 8.210 nan 0.000 0.469 1126 V N 6.986 127.002 119.914 0.170 0.000 2.398 1126 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 1126 V C 0.120 176.311 176.094 0.162 0.000 1.026 1126 V CA -0.503 61.935 62.300 0.230 0.000 0.868 1126 V CB 1.965 33.959 31.823 0.286 0.000 0.982 1126 V HN 0.462 nan 8.190 nan 0.000 0.443 1127 I N 4.138 124.806 120.570 0.162 0.000 2.306 1127 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 1127 I C 0.227 176.402 176.117 0.098 0.000 1.036 1127 I CA 0.320 61.686 61.300 0.110 0.000 1.221 1127 I CB 1.412 39.471 38.000 0.097 0.000 1.385 1127 I HN 0.630 nan 8.210 nan 0.000 0.472 1128 T N 5.571 120.169 114.554 0.074 0.000 2.903 1128 T HA 0.544 4.894 4.350 -0.000 0.000 0.299 1128 T C 0.586 175.305 174.700 0.033 0.000 1.093 1128 T CA -0.458 61.673 62.100 0.052 0.000 1.002 1128 T CB 1.465 70.367 68.868 0.057 0.000 1.127 1128 T HN 0.453 nan 8.240 nan 0.000 0.488 1129 L N 1.699 122.932 121.223 0.018 0.000 2.554 1129 L HA 0.337 4.677 4.340 -0.000 0.000 0.225 1129 L C 1.051 177.926 176.870 0.007 0.000 1.104 1129 L CA -0.128 54.718 54.840 0.010 0.000 0.866 1129 L CB 0.031 42.091 42.059 0.001 0.000 1.047 1129 L HN 0.279 nan 8.230 nan 0.000 0.468 1130 R N 1.339 121.844 120.500 0.008 0.000 2.490 1130 R HA 0.025 4.365 4.340 -0.000 0.000 0.280 1130 R C 0.754 177.060 176.300 0.011 0.000 1.077 1130 R CA -0.039 56.064 56.100 0.006 0.000 1.065 1130 R CB 0.536 30.838 30.300 0.004 0.000 1.003 1130 R HN 0.185 nan 8.270 nan 0.000 0.470 1131 D N 1.835 122.240 120.400 0.008 0.000 2.213 1131 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 1131 D C 1.165 177.470 176.300 0.008 0.000 0.961 1131 D CA 0.568 54.574 54.000 0.009 0.000 0.853 1131 D CB 0.092 40.896 40.800 0.006 0.000 0.967 1131 D HN 0.175 nan 8.370 nan 0.000 0.496 1132 V N 1.015 120.932 119.914 0.006 0.000 2.490 1132 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 1132 V C 2.633 178.732 176.094 0.008 0.000 1.061 1132 V CA 1.703 64.006 62.300 0.004 0.000 1.064 1132 V CB -0.567 31.256 31.823 0.000 0.000 0.670 1132 V HN 0.168 nan 8.190 nan 0.000 0.461 1133 M N 0.934 120.543 119.600 0.014 0.000 2.098 1133 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 1133 M C 2.187 178.503 176.300 0.027 0.000 1.072 1133 M CA 2.273 57.588 55.300 0.024 0.000 1.133 1133 M CB -0.549 32.073 32.600 0.037 0.000 1.344 1133 M HN 0.442 nan 8.290 nan 0.000 0.414 1134 M N -0.506 119.110 119.600 0.028 0.000 2.213 1134 M HA 0.085 4.565 4.480 -0.000 0.000 0.263 1134 M C 1.928 178.240 176.300 0.020 0.000 1.062 1134 M CA 2.083 57.400 55.300 0.028 0.000 1.105 1134 M CB -1.169 31.447 32.600 0.027 0.000 1.385 1134 M HN 0.198 nan 8.290 nan 0.000 0.417 1135 A N 0.504 123.333 122.820 0.014 0.000 2.131 1135 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 1135 A C 1.686 179.273 177.584 0.006 0.000 1.158 1135 A CA 1.874 53.916 52.037 0.009 0.000 0.665 1135 A CB -0.995 18.009 19.000 0.005 0.000 0.795 1135 A HN 0.672 nan 8.150 nan 0.000 0.460 1136 N N -0.649 118.055 118.700 0.006 0.000 2.336 1136 N HA 0.278 5.018 4.740 -0.000 0.000 0.189 1136 N C 0.357 175.870 175.510 0.005 0.000 1.113 1136 N CA 0.681 53.732 53.050 0.000 0.000 0.858 1136 N CB -0.012 38.470 38.487 -0.008 0.000 0.970 1136 N HN 0.443 nan 8.380 nan 0.000 0.471 1137 A N -0.103 122.726 122.820 0.016 0.000 2.322 1137 A HA 0.213 4.532 4.320 -0.000 0.000 0.269 1137 A C 0.688 178.285 177.584 0.022 0.000 1.094 1137 A CA -0.404 51.648 52.037 0.025 0.000 0.807 1137 A CB 0.461 19.483 19.000 0.037 0.000 1.047 1137 A HN 0.168 nan 8.150 nan 0.000 0.487 1138 D N 0.248 120.664 120.400 0.028 0.000 2.183 1138 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 1138 D C 0.048 176.361 176.300 0.021 0.000 0.969 1138 D CA 1.310 55.324 54.000 0.023 0.000 0.842 1138 D CB 0.245 41.062 40.800 0.028 0.000 0.957 1138 D HN 0.279 nan 8.370 nan 0.000 0.484 1139 K N 0.215 120.630 120.400 0.025 0.000 2.502 1139 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 1139 K C -0.713 175.900 176.600 0.023 0.000 0.938 1139 K CA -0.567 55.732 56.287 0.020 0.000 0.819 1139 K CB 2.723 35.232 32.500 0.016 0.000 1.333 1139 K HN -0.120 nan 8.250 nan 0.000 0.434 1140 I N 3.072 123.653 120.570 0.018 0.000 2.436 1140 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 1140 I C -0.343 175.784 176.117 0.016 0.000 1.010 1140 I CA -0.927 60.385 61.300 0.020 0.000 1.098 1140 I CB 1.488 39.498 38.000 0.018 0.000 1.266 1140 I HN 0.232 nan 8.210 nan 0.000 0.434 1141 I N 5.127 125.708 120.570 0.018 0.000 2.330 1141 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 1141 I C 0.666 176.792 176.117 0.015 0.000 1.001 1141 I CA -0.198 61.110 61.300 0.013 0.000 1.193 1141 I CB 1.215 39.222 38.000 0.012 0.000 1.345 1141 I HN 0.618 nan 8.210 nan 0.000 0.461 1142 G N 6.364 115.171 108.800 0.012 0.000 2.322 1142 G HA2 0.524 4.484 3.960 -0.000 0.000 0.309 1142 G HA3 0.524 4.484 3.960 -0.000 0.000 0.309 1142 G C -0.437 174.469 174.900 0.010 0.000 1.121 1142 G CA -0.214 44.893 45.100 0.012 0.000 0.886 1142 G HN 0.334 nan 8.290 nan 0.000 0.447 1143 V N 1.789 121.710 119.914 0.012 0.000 2.612 1143 V HA 0.798 4.918 4.120 -0.000 0.000 0.301 1143 V C 0.362 176.462 176.094 0.010 0.000 1.046 1143 V CA -0.439 61.868 62.300 0.011 0.000 0.946 1143 V CB 1.386 33.217 31.823 0.013 0.000 1.003 1143 V HN 1.101 nan 8.190 nan 0.000 0.459 1144 S N 3.870 119.575 115.700 0.008 0.000 2.596 1144 S HA 0.825 5.295 4.470 -0.000 0.000 0.270 1144 S C -1.025 173.579 174.600 0.006 0.000 1.155 1144 S CA -0.819 57.386 58.200 0.007 0.000 0.827 1144 S CB 2.102 65.305 63.200 0.006 0.000 1.130 1144 S HN 0.752 nan 8.310 nan 0.000 0.467 1145 M N 1.475 121.078 119.600 0.006 0.000 2.457 1145 M HA 0.621 5.101 4.480 -0.000 0.000 0.300 1145 M C -1.495 174.808 176.300 0.005 0.000 1.141 1145 M CA -0.474 54.830 55.300 0.006 0.000 0.901 1145 M CB 2.180 34.784 32.600 0.007 0.000 1.687 1145 M HN 0.948 nan 8.290 nan 0.000 0.449 1146 R N 3.307 123.810 120.500 0.004 0.000 2.515 1146 R HA 0.244 4.584 4.340 -0.000 0.000 0.291 1146 R C -1.220 175.082 176.300 0.004 0.000 1.046 1146 R CA -0.149 55.953 56.100 0.004 0.000 0.914 1146 R CB 1.030 31.332 30.300 0.003 0.000 1.191 1146 R HN 0.906 nan 8.270 nan 0.000 0.435 1147 D N 3.592 123.994 120.400 0.004 0.000 2.697 1147 D HA -0.187 4.453 4.640 -0.000 0.000 0.238 1147 D C 0.665 176.968 176.300 0.004 0.000 1.152 1147 D CA 1.823 55.825 54.000 0.003 0.000 0.666 1147 D CB -0.815 39.986 40.800 0.003 0.000 1.037 1147 D HN 1.105 nan 8.370 nan 0.000 0.423 1148 G N -1.757 107.046 108.800 0.004 0.000 2.175 1148 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.265 1148 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.265 1148 G C 0.375 175.277 174.900 0.005 0.000 0.979 1148 G CA 0.482 45.585 45.100 0.005 0.000 0.663 1148 G HN 0.625 nan 8.290 nan 0.000 0.533 1149 V N 1.030 120.946 119.914 0.004 0.000 2.417 1149 V HA 0.626 4.746 4.120 -0.000 0.000 0.291 1149 V C 0.599 176.695 176.094 0.004 0.000 1.024 1149 V CA -0.453 61.849 62.300 0.004 0.000 0.861 1149 V CB 1.763 33.588 31.823 0.003 0.000 0.985 1149 V HN 0.297 nan 8.190 nan 0.000 0.436 1150 S N 4.304 120.007 115.700 0.004 0.000 2.565 1150 S HA 0.482 4.952 4.470 -0.000 0.000 0.276 1150 S C -0.162 174.440 174.600 0.003 0.000 1.326 1150 S CA -0.362 57.840 58.200 0.005 0.000 1.045 1150 S CB 0.808 64.011 63.200 0.006 0.000 0.918 1150 S HN 0.732 nan 8.310 nan 0.000 0.505 1151 K N 1.611 122.013 120.400 0.004 0.000 2.435 1151 K HA 0.703 5.023 4.320 -0.000 0.000 0.251 1151 K C -1.725 174.877 176.600 0.003 0.000 0.954 1151 K CA -0.655 55.634 56.287 0.002 0.000 0.820 1151 K CB 1.522 34.024 32.500 0.002 0.000 1.292 1151 K HN 0.403 nan 8.250 nan 0.000 0.436 1152 V N 2.651 122.565 119.914 0.001 0.000 2.680 1152 V HA 0.622 4.742 4.120 -0.000 0.000 0.309 1152 V C -1.215 174.879 176.094 0.001 0.000 1.052 1152 V CA -0.791 61.509 62.300 0.001 0.000 0.908 1152 V CB 1.834 33.656 31.823 -0.001 0.000 1.001 1152 V HN 0.547 nan 8.190 nan 0.000 0.431 1153 V N 3.433 123.349 119.914 0.002 0.000 2.777 1153 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 1153 V C -0.224 175.872 176.094 0.003 0.000 1.112 1153 V CA -0.200 62.101 62.300 0.002 0.000 0.917 1153 V CB 2.785 34.610 31.823 0.002 0.000 1.018 1153 V HN 0.893 nan 8.190 nan 0.000 0.426 1154 S N 7.779 123.480 115.700 0.002 0.000 2.437 1154 S HA 0.454 4.924 4.470 -0.000 0.000 0.304 1154 S C -0.201 174.401 174.600 0.004 0.000 1.167 1154 S CA -0.141 58.060 58.200 0.003 0.000 1.106 1154 S CB -0.354 62.847 63.200 0.001 0.000 1.099 1154 S HN 0.548 nan 8.310 nan 0.000 0.524 1155 L N 3.502 124.728 121.223 0.006 0.000 2.292 1155 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 1155 L C 0.978 177.853 176.870 0.007 0.000 1.065 1155 L CA -0.587 54.257 54.840 0.006 0.000 0.806 1155 L CB 1.190 43.254 42.059 0.008 0.000 1.175 1155 L HN 0.603 nan 8.230 nan 0.000 0.431 1156 S N 2.685 118.388 115.700 0.006 0.000 2.634 1156 S HA 0.160 4.630 4.470 -0.000 0.000 0.261 1156 S C 0.982 175.585 174.600 0.006 0.000 1.271 1156 S CA -0.781 57.422 58.200 0.006 0.000 0.985 1156 S CB 1.102 64.305 63.200 0.004 0.000 0.968 1156 S HN 0.641 nan 8.310 nan 0.000 0.568 1157 L N 0.276 121.502 121.223 0.006 0.000 2.141 1157 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 1157 L C 2.407 179.280 176.870 0.005 0.000 1.094 1157 L CA 2.003 56.847 54.840 0.006 0.000 0.763 1157 L CB -1.083 40.979 42.059 0.006 0.000 0.908 1157 L HN 0.996 nan 8.230 nan 0.000 0.437 1158 E N 0.003 120.206 120.200 0.004 0.000 2.051 1158 E HA -0.193 4.157 4.350 -0.000 0.000 0.189 1158 E C 2.023 178.625 176.600 0.004 0.000 0.979 1158 E CA 0.709 57.111 56.400 0.003 0.000 0.803 1158 E CB 0.189 29.891 29.700 0.003 0.000 0.761 1158 E HN 0.470 nan 8.360 nan 0.000 0.451 1159 K N 0.262 120.665 120.400 0.004 0.000 2.097 1159 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 1159 K C 2.132 178.735 176.600 0.005 0.000 1.049 1159 K CA 1.008 57.297 56.287 0.004 0.000 0.933 1159 K CB -0.103 32.399 32.500 0.004 0.000 0.717 1159 K HN 0.064 nan 8.250 nan 0.000 0.442 1160 A N 1.203 124.026 122.820 0.006 0.000 1.930 1160 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 1160 A C 2.102 179.690 177.584 0.006 0.000 1.175 1160 A CA 1.239 53.280 52.037 0.007 0.000 0.627 1160 A CB -0.254 18.751 19.000 0.009 0.000 0.815 1160 A HN 0.110 nan 8.150 nan 0.000 0.443 1161 M N -0.429 119.174 119.600 0.005 0.000 2.200 1161 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 1161 M C 1.846 178.148 176.300 0.004 0.000 1.066 1161 M CA 1.196 56.499 55.300 0.005 0.000 1.127 1161 M CB -0.958 31.644 32.600 0.004 0.000 1.379 1161 M HN 0.228 nan 8.290 nan 0.000 0.420 1162 K N 0.587 120.989 120.400 0.004 0.000 2.057 1162 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 1162 K C 2.026 178.628 176.600 0.003 0.000 1.049 1162 K CA 1.232 57.521 56.287 0.003 0.000 0.931 1162 K CB -0.691 31.811 32.500 0.003 0.000 0.714 1162 K HN 0.371 nan 8.250 nan 0.000 0.440 1163 I N 1.001 121.573 120.570 0.004 0.000 2.226 1163 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 1163 I C 2.220 178.339 176.117 0.004 0.000 1.100 1163 I CA 1.050 62.353 61.300 0.004 0.000 1.374 1163 I CB -0.212 37.791 38.000 0.005 0.000 1.057 1163 I HN 0.052 nan 8.210 nan 0.000 0.413 1164 L N 0.058 121.283 121.223 0.005 0.000 2.093 1164 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 1164 L C 2.345 179.218 176.870 0.004 0.000 1.085 1164 L CA 1.311 56.154 54.840 0.004 0.000 0.755 1164 L CB -0.567 41.495 42.059 0.005 0.000 0.904 1164 L HN 0.266 nan 8.230 nan 0.000 0.435 1165 E N -0.175 120.027 120.200 0.003 0.000 2.208 1165 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 1165 E C 1.916 178.518 176.600 0.003 0.000 0.988 1165 E CA 0.726 57.128 56.400 0.003 0.000 0.828 1165 E CB 0.085 29.787 29.700 0.002 0.000 0.763 1165 E HN 0.315 nan 8.360 nan 0.000 0.478 1166 E N 1.325 121.527 120.200 0.003 0.000 2.107 1166 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 1166 E C 1.778 178.379 176.600 0.003 0.000 0.982 1166 E CA 0.756 57.157 56.400 0.003 0.000 0.809 1166 E CB -0.099 29.603 29.700 0.003 0.000 0.756 1166 E HN 0.230 nan 8.360 nan 0.000 0.459 1167 I N 0.134 120.706 120.570 0.003 0.000 2.361 1167 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 1167 I C 2.169 178.288 176.117 0.003 0.000 1.133 1167 I CA 1.116 62.418 61.300 0.003 0.000 1.413 1167 I CB -0.127 37.876 38.000 0.004 0.000 1.073 1167 I HN 0.052 nan 8.210 nan 0.000 0.424 1168 R N 0.486 120.988 120.500 0.003 0.000 2.240 1168 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 1168 R C 0.584 176.885 176.300 0.002 0.000 1.011 1168 R CA 0.261 56.362 56.100 0.003 0.000 1.007 1168 R CB 0.017 30.319 30.300 0.002 0.000 0.911 1168 R HN 0.289 nan 8.270 nan 0.000 0.468 1169 K N 1.610 122.012 120.400 0.002 0.000 2.276 1169 K HA 0.020 4.340 4.320 -0.000 0.000 0.259 1169 K C 0.065 176.666 176.600 0.002 0.000 1.001 1169 K CA -0.057 56.231 56.287 0.002 0.000 0.927 1169 K CB 0.520 33.022 32.500 0.002 0.000 0.969 1169 K HN -0.145 nan 8.250 nan 0.000 0.490 1170 K N 2.754 123.155 120.400 0.002 0.000 2.250 1170 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 1170 K C -0.360 176.242 176.600 0.002 0.000 1.098 1170 K CA 0.013 56.301 56.287 0.002 0.000 0.916 1170 K CB 0.715 33.216 32.500 0.002 0.000 1.209 1170 K HN 0.428 nan 8.250 nan 0.000 0.461 1171 Q N 2.042 121.843 119.800 0.002 0.000 2.790 1171 Q HA 0.545 4.885 4.340 -0.000 0.000 0.390 1171 Q C 0.288 176.290 176.000 0.002 0.000 1.110 1171 Q CA 0.563 56.367 55.803 0.002 0.000 0.493 1171 Q CB 0.455 29.194 28.738 0.002 0.000 4.965 1171 Q HN 0.826 nan 8.270 nan 0.000 0.328 1172 G N 0.000 108.801 108.800 0.002 0.000 5.446 1172 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1172 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1172 G CA 0.000 45.101 45.100 0.002 0.000 0.502 1172 G HN 0.000 nan 8.290 nan 0.000 0.925