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 2zi6_1_A DATA FIRST_RESID 1020 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWX XXXXXXXXXX DATA SEQUENCE XXXXXXXXGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNXXXXXA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFGQS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFKDKYESL VEKVKEFLST L 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 1020 R HA 0.000 nan 4.340 nan 0.000 0.208 1020 R C 0.000 176.280 176.300 -0.033 0.000 0.893 1020 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 1020 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 1021 I N 4.378 124.930 120.570 -0.030 0.000 2.691 1021 I HA -0.048 4.122 4.170 -0.000 0.000 0.288 1021 I C 0.264 176.327 176.117 -0.090 0.000 1.143 1021 I CA 0.573 61.845 61.300 -0.046 0.000 1.364 1021 I CB 0.143 38.127 38.000 -0.027 0.000 1.435 1021 I HN -0.012 nan 8.210 nan 0.000 0.551 1022 K N 6.352 126.674 120.400 -0.130 0.000 2.382 1022 K HA 0.169 4.489 4.320 -0.000 0.000 0.275 1022 K C -0.398 176.025 176.600 -0.294 0.000 1.009 1022 K CA 0.085 56.262 56.287 -0.184 0.000 0.970 1022 K CB 0.601 32.978 32.500 -0.204 0.000 0.934 1022 K HN 0.376 nan 8.250 nan 0.000 0.479 1023 K N 3.879 124.118 120.400 -0.268 0.000 2.394 1023 K HA 0.404 4.724 4.320 -0.000 0.000 0.260 1023 K C -0.966 175.455 176.600 -0.298 0.000 0.967 1023 K CA -0.543 55.506 56.287 -0.397 0.000 0.855 1023 K CB 1.131 33.518 32.500 -0.189 0.000 1.101 1023 K HN 0.319 nan 8.250 nan 0.000 0.433 1024 I N 1.648 121.953 120.570 -0.442 0.000 2.478 1024 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 1024 I C -0.279 175.755 176.117 -0.138 0.000 1.042 1024 I CA -0.520 60.636 61.300 -0.240 0.000 1.067 1024 I CB 1.528 39.337 38.000 -0.318 0.000 1.233 1024 I HN 0.451 nan 8.210 nan 0.000 0.431 1025 S N 6.424 122.167 115.700 0.071 0.000 2.489 1025 S HA 0.608 5.078 4.470 -0.000 0.000 0.291 1025 S C -0.248 174.445 174.600 0.154 0.000 1.151 1025 S CA -0.603 57.718 58.200 0.201 0.000 1.082 1025 S CB 0.749 64.138 63.200 0.314 0.000 1.019 1025 S HN 0.338 nan 8.310 nan 0.000 0.492 1026 I N 5.214 125.890 120.570 0.177 0.000 2.281 1026 I HA 0.317 4.487 4.170 -0.000 0.000 0.293 1026 I C 0.506 176.726 176.117 0.171 0.000 1.085 1026 I CA -0.239 61.146 61.300 0.142 0.000 1.257 1026 I CB 0.144 38.221 38.000 0.130 0.000 1.430 1026 I HN 0.596 nan 8.210 nan 0.000 0.489 1027 E N 4.420 124.711 120.200 0.151 0.000 2.242 1027 E HA 0.774 5.124 4.350 -0.000 0.000 0.275 1027 E C 0.232 176.955 176.600 0.205 0.000 1.002 1027 E CA -0.496 56.047 56.400 0.237 0.000 0.841 1027 E CB 2.773 32.584 29.700 0.184 0.000 1.109 1027 E HN 0.759 nan 8.360 nan 0.000 0.394 1028 G N 1.678 110.595 108.800 0.196 0.000 2.596 1028 G HA2 0.086 4.046 3.960 -0.000 0.000 0.296 1028 G HA3 0.086 4.046 3.960 -0.000 0.000 0.296 1028 G C -0.541 174.306 174.900 -0.088 0.000 1.513 1028 G CA -0.861 44.212 45.100 -0.045 0.000 0.851 1028 G HN 0.314 nan 8.290 nan 0.000 0.548 1029 N N -0.085 118.448 118.700 -0.278 0.000 2.237 1029 N HA 0.031 4.771 4.740 -0.000 0.000 0.222 1029 N C 1.160 176.750 175.510 0.133 0.000 1.311 1029 N CA -0.230 52.825 53.050 0.008 0.000 0.880 1029 N CB 0.184 38.685 38.487 0.023 0.000 1.106 1029 N HN 0.464 nan 8.380 nan 0.000 0.435 1030 I N 1.208 121.894 120.570 0.193 0.000 2.821 1030 I HA -0.089 4.081 4.170 -0.000 0.000 0.294 1030 I C 1.266 177.465 176.117 0.137 0.000 1.210 1030 I CA 0.372 61.792 61.300 0.200 0.000 1.430 1030 I CB -0.621 37.512 38.000 0.222 0.000 1.356 1030 I HN 0.676 nan 8.210 nan 0.000 0.563 1031 A N 4.651 127.546 122.820 0.124 0.000 2.822 1031 A HA -0.209 4.111 4.320 -0.000 0.000 0.287 1031 A C 1.493 179.118 177.584 0.069 0.000 1.479 1031 A CA 0.936 53.026 52.037 0.087 0.000 0.779 1031 A CB -1.657 17.387 19.000 0.074 0.000 1.022 1031 A HN 1.108 nan 8.150 nan 0.000 0.532 1032 A N -1.658 121.207 122.820 0.076 0.000 2.208 1032 A HA 0.505 4.825 4.320 -0.000 0.000 0.209 1032 A C 2.322 179.969 177.584 0.105 0.000 1.161 1032 A CA 1.694 53.766 52.037 0.057 0.000 0.782 1032 A CB -0.344 18.665 19.000 0.015 0.000 0.816 1032 A HN 2.670 nan 8.150 nan 0.000 0.477 1033 G N -0.975 107.907 108.800 0.137 0.000 2.367 1033 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.181 1033 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.181 1033 G C 1.038 176.099 174.900 0.268 0.000 1.000 1033 G CA 0.397 45.661 45.100 0.274 0.000 0.693 1033 G HN 0.312 nan 8.290 nan 0.000 0.480 1034 K N 0.832 121.332 120.400 0.167 0.000 2.015 1034 K HA -0.204 4.116 4.320 -0.000 0.000 0.220 1034 K C 2.654 179.340 176.600 0.142 0.000 1.055 1034 K CA 2.140 58.515 56.287 0.147 0.000 0.951 1034 K CB -0.402 32.177 32.500 0.132 0.000 0.725 1034 K HN 0.344 nan 8.250 nan 0.000 0.449 1035 S N -0.146 115.624 115.700 0.118 0.000 2.400 1035 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 1035 S C 1.850 176.502 174.600 0.087 0.000 1.025 1035 S CA 1.999 60.250 58.200 0.086 0.000 0.993 1035 S CB -0.261 62.981 63.200 0.070 0.000 0.808 1035 S HN 0.329 nan 8.310 nan 0.000 0.478 1036 T N 0.891 115.532 114.554 0.145 0.000 2.809 1036 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 1036 T C 1.279 176.119 174.700 0.233 0.000 1.039 1036 T CA 0.984 63.188 62.100 0.174 0.000 1.141 1036 T CB -0.433 68.550 68.868 0.192 0.000 0.869 1036 T HN 0.465 nan 8.240 nan 0.000 0.437 1037 F N 1.480 121.483 119.950 0.089 0.000 2.234 1037 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 1037 F C 2.168 177.834 175.800 -0.224 0.000 1.087 1037 F CA 0.179 58.108 58.000 -0.118 0.000 1.340 1037 F CB -0.577 38.255 39.000 -0.281 0.000 1.031 1037 F HN -0.086 nan 8.300 nan 0.000 0.500 1038 V N -0.128 119.694 119.914 -0.154 0.000 2.591 1038 V HA -0.230 3.890 4.120 -0.000 0.000 0.249 1038 V C 1.776 177.720 176.094 -0.250 0.000 1.053 1038 V CA 1.911 64.029 62.300 -0.302 0.000 1.068 1038 V CB -0.512 31.240 31.823 -0.118 0.000 0.689 1038 V HN 0.305 nan 8.190 nan 0.000 0.462 1039 N N -0.217 118.405 118.700 -0.131 0.000 2.250 1039 N HA 0.015 4.754 4.740 -0.000 0.000 0.181 1039 N C 1.796 177.223 175.510 -0.138 0.000 1.017 1039 N CA 1.025 54.021 53.050 -0.090 0.000 0.866 1039 N CB -0.072 38.397 38.487 -0.030 0.000 0.985 1039 N HN 0.344 nan 8.380 nan 0.000 0.429 1040 I N 0.828 121.281 120.570 -0.195 0.000 2.194 1040 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 1040 I C 1.785 177.686 176.117 -0.359 0.000 1.093 1040 I CA 1.196 62.304 61.300 -0.320 0.000 1.355 1040 I CB -0.121 37.609 38.000 -0.451 0.000 1.046 1040 I HN 0.206 nan 8.210 nan 0.000 0.413 1041 L N 0.433 121.374 121.223 -0.469 0.000 2.141 1041 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 1041 L C 2.492 179.354 176.870 -0.013 0.000 1.094 1041 L CA 1.225 55.833 54.840 -0.386 0.000 0.763 1041 L CB -0.447 41.031 42.059 -0.970 0.000 0.908 1041 L HN 0.210 nan 8.230 nan 0.000 0.437 1042 K N -0.133 120.226 120.400 -0.069 0.000 2.280 1042 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 1042 K C 1.822 178.463 176.600 0.069 0.000 1.047 1042 K CA 1.200 57.512 56.287 0.042 0.000 0.942 1042 K CB 0.144 32.646 32.500 0.002 0.000 0.739 1042 K HN 0.375 nan 8.250 nan 0.000 0.457 1043 Q N -0.133 119.687 119.800 0.033 0.000 2.384 1043 Q HA 0.069 4.409 4.340 -0.000 0.000 0.207 1043 Q C 1.850 177.855 176.000 0.007 0.000 0.904 1043 Q CA 0.281 56.096 55.803 0.021 0.000 0.933 1043 Q CB 0.399 29.143 28.738 0.011 0.000 1.077 1043 Q HN 0.366 nan 8.270 nan 0.000 0.522 1044 L N -0.029 121.208 121.223 0.023 0.000 2.209 1044 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 1044 L C 1.060 177.739 176.870 -0.317 0.000 1.094 1044 L CA 0.503 55.295 54.840 -0.081 0.000 0.790 1044 L CB 0.284 42.364 42.059 0.035 0.000 0.932 1044 L HN -0.042 nan 8.230 nan 0.000 0.447 1045 S N -1.568 113.927 115.700 -0.343 0.000 2.546 1045 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 1045 S C 0.388 174.865 174.600 -0.206 0.000 1.140 1045 S CA -0.610 57.279 58.200 -0.519 0.000 0.920 1045 S CB 1.625 63.977 63.200 -1.413 0.000 1.083 1045 S HN -0.009 nan 8.310 nan 0.000 0.476 1046 E N 2.340 122.439 120.200 -0.168 0.000 2.114 1046 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 1046 E C 0.625 177.219 176.600 -0.010 0.000 1.008 1046 E CA 1.821 58.180 56.400 -0.067 0.000 0.810 1046 E CB -0.147 29.509 29.700 -0.072 0.000 0.739 1046 E HN 0.718 nan 8.360 nan 0.000 0.456 1047 D N -1.447 118.921 120.400 -0.054 0.000 2.336 1047 D HA -0.040 4.600 4.640 -0.000 0.000 0.229 1047 D C -0.559 175.943 176.300 0.337 0.000 1.061 1047 D CA 0.267 54.307 54.000 0.068 0.000 0.875 1047 D CB 0.012 40.819 40.800 0.011 0.000 0.904 1047 D HN 0.133 nan 8.370 nan 0.000 0.525 1048 W N 1.824 123.160 121.300 0.060 0.000 2.499 1048 W HA 0.382 5.042 4.660 -0.000 0.000 0.320 1048 W C 0.240 176.829 176.519 0.116 0.000 1.010 1048 W CA -1.072 56.355 57.345 0.136 0.000 1.267 1048 W CB 0.689 30.258 29.460 0.180 0.000 1.316 1048 W HN -0.252 nan 8.180 nan 0.000 0.431 1049 E N 0.939 121.333 120.200 0.322 0.000 2.449 1049 E HA 0.793 5.142 4.350 -0.000 0.000 0.254 1049 E C -1.285 175.441 176.600 0.210 0.000 0.907 1049 E CA -1.271 55.255 56.400 0.210 0.000 0.840 1049 E CB 2.611 32.394 29.700 0.139 0.000 1.459 1049 E HN -0.019 nan 8.360 nan 0.000 0.407 1050 V N 0.783 120.790 119.914 0.154 0.000 2.932 1050 V HA 0.243 4.362 4.120 -0.000 0.000 0.307 1050 V C -1.066 175.128 176.094 0.166 0.000 1.147 1050 V CA -0.910 61.485 62.300 0.159 0.000 0.951 1050 V CB 2.257 34.138 31.823 0.096 0.000 1.031 1050 V HN 0.531 nan 8.190 nan 0.000 0.426 1051 V N 3.444 123.501 119.914 0.239 0.000 2.304 1051 V HA 0.685 4.805 4.120 -0.000 0.000 0.278 1051 V C -2.544 173.638 176.094 0.148 0.000 1.018 1051 V CA -2.310 60.112 62.300 0.202 0.000 0.814 1051 V CB 1.248 33.222 31.823 0.252 0.000 1.021 1051 V HN 0.708 nan 8.190 nan 0.000 0.440 1052 P HA 0.058 nan 4.420 nan 0.000 0.266 1052 P C -0.081 177.220 177.300 0.000 0.000 1.193 1052 P CA 0.278 63.405 63.100 0.045 0.000 0.770 1052 P CB 0.452 32.165 31.700 0.022 0.000 0.836 1053 E N 4.042 124.233 120.200 -0.014 0.000 2.406 1053 E HA -0.022 4.328 4.350 -0.000 0.000 0.258 1053 E C -1.464 175.007 176.600 -0.214 0.000 1.043 1053 E CA -1.436 54.908 56.400 -0.093 0.000 0.929 1053 E CB 0.178 29.847 29.700 -0.052 0.000 0.969 1053 E HN 0.279 nan 8.360 nan 0.000 0.462 1054 P HA -0.210 nan 4.420 nan 0.000 0.216 1054 P C 1.106 177.791 177.300 -1.026 0.000 1.150 1054 P CA 0.782 63.570 63.100 -0.520 0.000 0.843 1054 P CB 0.192 31.583 31.700 -0.514 0.000 0.787 1055 V N -0.096 119.162 119.914 -1.092 0.000 2.568 1055 V HA -0.283 3.837 4.120 -0.000 0.000 0.253 1055 V C 2.419 178.292 176.094 -0.369 0.000 1.072 1055 V CA 1.922 63.620 62.300 -1.004 0.000 1.084 1055 V CB -1.834 29.716 31.823 -0.456 0.000 0.676 1055 V HN 0.128 nan 8.190 nan 0.000 0.469 1056 A N 1.010 123.684 122.820 -0.242 0.000 1.873 1056 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 1056 A C 2.390 179.978 177.584 0.008 0.000 1.193 1056 A CA 2.282 54.283 52.037 -0.060 0.000 0.629 1056 A CB -0.477 18.501 19.000 -0.037 0.000 0.826 1056 A HN 0.561 nan 8.150 nan 0.000 0.447 1057 R N -1.683 118.810 120.500 -0.011 0.000 2.115 1057 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 1057 R C 0.538 177.005 176.300 0.278 0.000 1.111 1057 R CA 0.750 56.922 56.100 0.120 0.000 0.976 1057 R CB -0.306 30.072 30.300 0.131 0.000 0.870 1057 R HN 0.644 nan 8.270 nan 0.000 0.445 1079 G N 0.908 109.497 108.800 -0.352 0.000 2.443 1079 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 1079 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 1079 G C 1.334 176.185 174.900 -0.082 0.000 1.131 1079 G CA 1.584 46.640 45.100 -0.073 0.000 0.775 1079 G HN 0.487 nan 8.290 nan 0.000 0.547 1080 N N -0.806 117.789 118.700 -0.175 0.000 2.278 1080 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 1080 N C 2.055 177.420 175.510 -0.241 0.000 1.023 1080 N CA 0.501 53.434 53.050 -0.195 0.000 0.862 1080 N CB -0.008 38.337 38.487 -0.235 0.000 1.003 1080 N HN 0.063 nan 8.380 nan 0.000 0.431 1081 V N 1.090 120.848 119.914 -0.260 0.000 2.490 1081 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 1081 V C 1.943 178.081 176.094 0.074 0.000 1.061 1081 V CA 1.246 63.439 62.300 -0.178 0.000 1.064 1081 V CB -0.261 31.481 31.823 -0.135 0.000 0.670 1081 V HN 0.288 nan 8.190 nan 0.000 0.461 1082 L N -0.297 121.034 121.223 0.180 0.000 2.109 1082 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 1082 L C 2.340 179.221 176.870 0.017 0.000 1.086 1082 L CA 1.996 56.938 54.840 0.171 0.000 0.760 1082 L CB -0.800 41.516 42.059 0.428 0.000 0.910 1082 L HN 0.351 nan 8.230 nan 0.000 0.437 1083 Q N -1.285 118.536 119.800 0.035 0.000 2.123 1083 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 1083 Q C 2.145 178.135 176.000 -0.017 0.000 0.966 1083 Q CA 1.709 57.549 55.803 0.061 0.000 0.845 1083 Q CB 0.010 28.753 28.738 0.010 0.000 0.907 1083 Q HN 0.538 nan 8.270 nan 0.000 0.439 1084 M N -0.591 118.896 119.600 -0.187 0.000 2.229 1084 M HA -0.164 4.315 4.480 -0.000 0.000 0.264 1084 M C 2.112 178.366 176.300 -0.076 0.000 1.063 1084 M CA 0.964 56.072 55.300 -0.320 0.000 1.114 1084 M CB -0.153 31.800 32.600 -1.078 0.000 1.387 1084 M HN 0.192 nan 8.290 nan 0.000 0.420 1085 M N -0.424 119.102 119.600 -0.124 0.000 2.108 1085 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 1085 M C 1.573 177.746 176.300 -0.212 0.000 1.066 1085 M CA 2.045 57.227 55.300 -0.197 0.000 1.107 1085 M CB -0.463 31.773 32.600 -0.607 0.000 1.356 1085 M HN 0.256 nan 8.290 nan 0.000 0.406 1086 Y N -1.003 119.239 120.300 -0.096 0.000 2.475 1086 Y HA -0.012 4.538 4.550 -0.000 0.000 0.289 1086 Y C 2.212 178.094 175.900 -0.030 0.000 1.121 1086 Y CA 0.437 58.492 58.100 -0.075 0.000 1.257 1086 Y CB 0.083 38.502 38.460 -0.069 0.000 1.026 1086 Y HN 0.184 nan 8.280 nan 0.000 0.555 1087 E N 0.668 120.952 120.200 0.140 0.000 2.076 1087 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 1087 E C 0.218 176.888 176.600 0.116 0.000 0.979 1087 E CA 0.999 57.468 56.400 0.115 0.000 0.807 1087 E CB 0.225 29.988 29.700 0.105 0.000 0.761 1087 E HN 0.098 nan 8.360 nan 0.000 0.454 1088 K N -0.494 120.002 120.400 0.160 0.000 2.834 1088 K HA 0.149 4.469 4.320 -0.000 0.000 0.259 1088 K C -2.406 174.281 176.600 0.145 0.000 1.158 1088 K CA -0.784 55.588 56.287 0.142 0.000 1.068 1088 K CB 1.322 33.923 32.500 0.167 0.000 1.324 1088 K HN -0.185 nan 8.250 nan 0.000 0.552 1089 P HA -0.172 nan 4.420 nan 0.000 0.219 1089 P C 0.654 177.966 177.300 0.020 0.000 1.150 1089 P CA 0.988 64.103 63.100 0.024 0.000 0.814 1089 P CB 0.286 31.951 31.700 -0.058 0.000 0.787 1090 E N 0.337 120.528 120.200 -0.015 0.000 2.511 1090 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 1090 E C 1.772 178.315 176.600 -0.095 0.000 1.066 1090 E CA 0.536 56.914 56.400 -0.037 0.000 0.871 1090 E CB -0.281 29.392 29.700 -0.044 0.000 0.863 1090 E HN 0.064 nan 8.360 nan 0.000 0.520 1091 R N -0.272 120.131 120.500 -0.161 0.000 2.206 1091 R HA 0.090 4.430 4.340 -0.000 0.000 0.198 1091 R C 0.614 176.586 176.300 -0.546 0.000 0.986 1091 R CA 0.841 56.659 56.100 -0.470 0.000 1.029 1091 R CB -0.312 29.565 30.300 -0.706 0.000 0.966 1091 R HN 0.243 nan 8.270 nan 0.000 0.487 1092 W N -1.170 120.158 121.300 0.048 0.000 2.534 1092 W HA 0.380 5.040 4.660 -0.000 0.000 0.339 1092 W C 1.696 178.292 176.519 0.130 0.000 0.961 1092 W CA -0.288 57.106 57.345 0.081 0.000 1.545 1092 W CB 0.468 29.953 29.460 0.042 0.000 1.104 1092 W HN -0.103 nan 8.180 nan 0.000 0.538 1093 S N 1.098 116.960 115.700 0.269 0.000 2.359 1093 S HA -0.280 4.190 4.470 -0.000 0.000 0.222 1093 S C 1.571 176.349 174.600 0.298 0.000 1.038 1093 S CA 1.951 60.285 58.200 0.223 0.000 1.051 1093 S CB -0.649 62.631 63.200 0.132 0.000 0.944 1093 S HN 0.351 nan 8.310 nan 0.000 0.433 1094 F N 2.156 122.204 119.950 0.162 0.000 2.120 1094 F HA -0.193 4.334 4.527 -0.000 0.000 0.300 1094 F C 2.431 178.356 175.800 0.207 0.000 1.095 1094 F CA 1.904 60.005 58.000 0.169 0.000 1.249 1094 F CB -0.813 38.261 39.000 0.124 0.000 0.995 1094 F HN 0.153 nan 8.300 nan 0.000 0.480 1095 T N 0.364 115.144 114.554 0.377 0.000 2.857 1095 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 1095 T C 1.633 176.467 174.700 0.223 0.000 1.048 1095 T CA 1.349 63.619 62.100 0.283 0.000 1.139 1095 T CB -0.688 68.475 68.868 0.492 0.000 0.874 1095 T HN 0.379 nan 8.240 nan 0.000 0.455 1096 F N 2.230 122.287 119.950 0.178 0.000 2.084 1096 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 1096 F C 2.551 178.464 175.800 0.187 0.000 1.111 1096 F CA 1.164 59.280 58.000 0.194 0.000 1.224 1096 F CB -0.276 38.825 39.000 0.168 0.000 0.991 1096 F HN -0.062 nan 8.300 nan 0.000 0.471 1097 Q N -0.005 119.961 119.800 0.277 0.000 2.112 1097 Q HA -0.198 4.142 4.340 -0.000 0.000 0.206 1097 Q C 2.234 178.357 176.000 0.206 0.000 0.987 1097 Q CA 2.334 58.261 55.803 0.206 0.000 0.858 1097 Q CB -1.347 27.441 28.738 0.083 0.000 0.905 1097 Q HN 0.411 nan 8.270 nan 0.000 0.420 1098 T N 0.404 114.948 114.554 -0.015 0.000 2.777 1098 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 1098 T C 1.566 176.263 174.700 -0.005 0.000 1.040 1098 T CA 1.198 63.139 62.100 -0.265 0.000 1.141 1098 T CB -0.364 68.062 68.868 -0.737 0.000 0.868 1098 T HN 0.279 nan 8.240 nan 0.000 0.444 1099 Y N 1.990 122.218 120.300 -0.121 0.000 2.263 1099 Y HA 0.182 4.732 4.550 -0.000 0.000 0.292 1099 Y C 2.394 178.336 175.900 0.069 0.000 1.130 1099 Y CA 0.274 58.350 58.100 -0.039 0.000 1.179 1099 Y CB -0.907 37.501 38.460 -0.088 0.000 0.998 1099 Y HN 0.171 nan 8.280 nan 0.000 0.532 1100 A N -0.600 122.149 122.820 -0.118 0.000 1.841 1100 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 1100 A C 2.565 180.022 177.584 -0.210 0.000 1.199 1100 A CA 1.883 53.715 52.037 -0.342 0.000 0.621 1100 A CB -1.762 16.926 19.000 -0.521 0.000 0.835 1100 A HN 0.626 nan 8.150 nan 0.000 0.445 1101 C N -1.109 118.192 119.300 0.002 0.000 2.413 1101 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 1101 C C 2.590 177.576 174.990 -0.007 0.000 1.236 1101 C CA 1.376 60.427 59.018 0.055 0.000 1.735 1101 C CB -1.462 26.443 27.740 0.274 0.000 2.031 1101 C HN 0.636 nan 8.230 nan 0.000 0.474 1102 L N 0.835 122.136 121.223 0.130 0.000 2.141 1102 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 1102 L C 2.497 179.307 176.870 -0.100 0.000 1.094 1102 L CA 2.187 57.054 54.840 0.044 0.000 0.763 1102 L CB -0.622 41.551 42.059 0.190 0.000 0.908 1102 L HN 0.286 nan 8.230 nan 0.000 0.437 1103 S N -0.475 115.115 115.700 -0.183 0.000 2.423 1103 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 1103 S C 2.045 176.515 174.600 -0.216 0.000 1.014 1103 S CA 1.242 59.298 58.200 -0.240 0.000 0.965 1103 S CB -0.366 62.606 63.200 -0.381 0.000 0.785 1103 S HN 0.519 nan 8.310 nan 0.000 0.495 1104 R N 0.753 121.114 120.500 -0.231 0.000 2.119 1104 R HA 0.113 4.453 4.340 -0.000 0.000 0.222 1104 R C 1.990 178.137 176.300 -0.255 0.000 1.088 1104 R CA 0.872 56.832 56.100 -0.234 0.000 0.984 1104 R CB -0.247 29.922 30.300 -0.219 0.000 0.884 1104 R HN 0.355 nan 8.270 nan 0.000 0.447 1105 I N 0.670 121.087 120.570 -0.255 0.000 2.286 1105 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 1105 I C 2.474 178.452 176.117 -0.231 0.000 1.104 1105 I CA 1.170 62.296 61.300 -0.291 0.000 1.397 1105 I CB -0.120 37.662 38.000 -0.364 0.000 1.072 1105 I HN 0.148 nan 8.210 nan 0.000 0.417 1106 R N 0.733 121.122 120.500 -0.184 0.000 2.070 1106 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 1106 R C 2.488 178.728 176.300 -0.100 0.000 1.138 1106 R CA 1.614 57.642 56.100 -0.121 0.000 0.936 1106 R CB -0.789 29.463 30.300 -0.079 0.000 0.839 1106 R HN 0.339 nan 8.270 nan 0.000 0.429 1107 A N 1.498 124.253 122.820 -0.108 0.000 1.884 1107 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 1107 A C 2.169 179.701 177.584 -0.086 0.000 1.197 1107 A CA 1.849 53.837 52.037 -0.083 0.000 0.637 1107 A CB -0.690 18.251 19.000 -0.098 0.000 0.827 1107 A HN 0.417 nan 8.150 nan 0.000 0.450 1108 Q N -0.632 119.060 119.800 -0.181 0.000 2.020 1108 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 1108 Q C 2.175 178.123 176.000 -0.087 0.000 0.982 1108 Q CA 1.579 57.237 55.803 -0.241 0.000 0.838 1108 Q CB -0.411 27.936 28.738 -0.652 0.000 0.899 1108 Q HN 0.712 nan 8.270 nan 0.000 0.423 1109 L N 0.492 121.664 121.223 -0.085 0.000 2.043 1109 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 1109 L C 2.572 179.454 176.870 0.020 0.000 1.075 1109 L CA 1.248 56.083 54.840 -0.007 0.000 0.752 1109 L CB -0.796 41.266 42.059 0.005 0.000 0.891 1109 L HN 0.212 nan 8.230 nan 0.000 0.432 1110 A N -0.607 122.217 122.820 0.007 0.000 1.908 1110 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 1110 A C 2.388 179.996 177.584 0.040 0.000 1.181 1110 A CA 2.241 54.290 52.037 0.021 0.000 0.627 1110 A CB -0.588 18.419 19.000 0.012 0.000 0.818 1110 A HN 0.426 nan 8.150 nan 0.000 0.445 1111 S N -0.441 115.294 115.700 0.058 0.000 2.593 1111 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 1111 S C 1.219 175.882 174.600 0.104 0.000 0.966 1111 S CA -0.063 58.190 58.200 0.088 0.000 0.914 1111 S CB 0.095 63.367 63.200 0.121 0.000 0.776 1111 S HN 0.361 nan 8.310 nan 0.000 0.523 1112 L N 1.748 123.027 121.223 0.093 0.000 2.610 1112 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 1112 L C 0.350 177.256 176.870 0.060 0.000 1.149 1112 L CA 0.906 55.803 54.840 0.096 0.000 0.872 1112 L CB -1.088 41.026 42.059 0.092 0.000 0.992 1112 L HN 0.203 nan 8.230 nan 0.000 0.447 1120 E N 0.460 120.662 120.200 0.002 0.000 2.099 1120 E HA 0.224 4.573 4.350 -0.000 0.000 0.191 1120 E C 0.600 177.203 176.600 0.005 0.000 0.962 1120 E CA 1.334 57.733 56.400 -0.001 0.000 0.826 1120 E CB -0.043 29.652 29.700 -0.009 0.000 0.788 1120 E HN 0.542 nan 8.360 nan 0.000 0.461 1121 K N 1.436 121.846 120.400 0.017 0.000 2.679 1121 K HA 0.327 4.647 4.320 -0.000 0.000 0.188 1121 K C -2.890 173.749 176.600 0.065 0.000 1.055 1121 K CA -1.838 54.468 56.287 0.032 0.000 1.006 1121 K CB 1.887 34.411 32.500 0.040 0.000 1.317 1121 K HN 0.132 nan 8.250 nan 0.000 0.584 1122 P HA 0.072 nan 4.420 nan 0.000 0.271 1122 P C -0.582 176.714 177.300 -0.007 0.000 1.220 1122 P CA -0.242 62.881 63.100 0.038 0.000 0.768 1122 P CB 0.861 32.565 31.700 0.007 0.000 0.848 1123 V N 4.688 124.601 119.914 -0.001 0.000 2.623 1123 V HA 0.277 4.397 4.120 -0.000 0.000 0.304 1123 V C -0.543 175.363 176.094 -0.313 0.000 1.054 1123 V CA -0.671 61.477 62.300 -0.253 0.000 0.882 1123 V CB 2.103 33.668 31.823 -0.430 0.000 1.002 1123 V HN 0.311 nan 8.190 nan 0.000 0.424 1124 L N 5.352 126.311 121.223 -0.439 0.000 2.272 1124 L HA 0.673 5.013 4.340 -0.000 0.000 0.289 1124 L C -0.944 175.519 176.870 -0.678 0.000 1.032 1124 L CA -0.143 54.464 54.840 -0.388 0.000 0.810 1124 L CB 0.844 42.726 42.059 -0.295 0.000 1.205 1124 L HN 0.464 nan 8.230 nan 0.000 0.422 1125 F N 5.069 124.825 119.950 -0.323 0.000 2.420 1125 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 1125 F C -0.064 175.615 175.800 -0.202 0.000 1.113 1125 F CA -0.171 57.639 58.000 -0.316 0.000 1.059 1125 F CB 0.947 39.803 39.000 -0.239 0.000 1.128 1125 F HN 0.278 nan 8.300 nan 0.000 0.475 1126 F N 0.704 120.745 119.950 0.151 0.000 2.483 1126 F HA 0.338 4.864 4.527 -0.000 0.000 0.329 1126 F C 0.369 176.241 175.800 0.120 0.000 1.064 1126 F CA -1.074 56.992 58.000 0.110 0.000 0.986 1126 F CB 1.160 40.212 39.000 0.086 0.000 1.218 1126 F HN 0.361 nan 8.300 nan 0.000 0.484 1127 E N 3.495 123.872 120.200 0.295 0.000 1.963 1127 E HA 0.242 4.592 4.350 -0.000 0.000 0.274 1127 E C -0.305 176.419 176.600 0.207 0.000 1.061 1127 E CA -0.131 56.389 56.400 0.201 0.000 0.847 1127 E CB 0.226 30.003 29.700 0.129 0.000 1.083 1127 E HN 0.551 nan 8.360 nan 0.000 0.402 1128 R N 0.563 121.216 120.500 0.255 0.000 3.953 1128 R HA -0.184 4.156 4.340 -0.000 0.000 0.437 1128 R C -0.660 175.812 176.300 0.287 0.000 0.241 1128 R CA 0.988 57.264 56.100 0.294 0.000 1.386 1128 R CB -1.537 28.939 30.300 0.293 0.000 1.086 1128 R HN 0.753 nan 8.270 nan 0.000 0.523 1129 S N -2.171 113.693 115.700 0.273 0.000 2.683 1129 S HA 0.348 4.818 4.470 -0.000 0.000 0.269 1129 S C 0.591 175.231 174.600 0.066 0.000 1.165 1129 S CA -0.436 57.866 58.200 0.170 0.000 0.840 1129 S CB 1.237 64.642 63.200 0.342 0.000 1.169 1129 S HN 1.068 nan 8.310 nan 0.000 0.490 1130 V N -0.789 119.015 119.914 -0.183 0.000 2.970 1130 V HA 0.030 4.150 4.120 -0.000 0.000 0.260 1130 V C 1.558 177.546 176.094 -0.176 0.000 1.100 1130 V CA 1.254 63.427 62.300 -0.212 0.000 1.122 1130 V CB -1.711 29.828 31.823 -0.473 0.000 0.721 1130 V HN 0.809 nan 8.190 nan 0.000 0.483 1131 Y N 1.367 121.740 120.300 0.121 0.000 2.286 1131 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 1131 Y C 2.947 178.816 175.900 -0.052 0.000 1.124 1131 Y CA 1.242 59.364 58.100 0.036 0.000 1.178 1131 Y CB -0.834 37.629 38.460 0.005 0.000 1.010 1131 Y HN 0.208 nan 8.280 nan 0.000 0.536 1132 S N 0.333 116.179 115.700 0.243 0.000 2.353 1132 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 1132 S C 1.533 176.247 174.600 0.190 0.000 1.035 1132 S CA 1.683 60.011 58.200 0.212 0.000 1.025 1132 S CB -0.477 62.943 63.200 0.367 0.000 0.902 1132 S HN 0.474 nan 8.310 nan 0.000 0.440 1133 D N 0.623 121.185 120.400 0.271 0.000 2.123 1133 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 1133 D C 2.115 178.589 176.300 0.289 0.000 0.992 1133 D CA 1.155 55.373 54.000 0.362 0.000 0.833 1133 D CB -0.169 40.830 40.800 0.332 0.000 0.954 1133 D HN 0.364 nan 8.370 nan 0.000 0.455 1134 R N -0.703 119.847 120.500 0.083 0.000 2.055 1134 R HA -0.037 4.303 4.340 -0.000 0.000 0.221 1134 R C 1.890 178.039 176.300 -0.252 0.000 1.154 1134 R CA 0.643 56.676 56.100 -0.112 0.000 0.975 1134 R CB -0.219 29.597 30.300 -0.807 0.000 0.869 1134 R HN 0.159 nan 8.270 nan 0.000 0.437 1135 Y N -0.235 120.009 120.300 -0.093 0.000 2.490 1135 Y HA 0.090 4.640 4.550 -0.000 0.000 0.281 1135 Y C 1.264 177.017 175.900 -0.245 0.000 1.174 1135 Y CA -0.407 57.578 58.100 -0.192 0.000 1.295 1135 Y CB 0.499 38.663 38.460 -0.493 0.000 1.062 1135 Y HN 0.145 nan 8.280 nan 0.000 0.522 1136 I N -2.144 118.320 120.570 -0.177 0.000 3.523 1136 I HA -0.013 4.157 4.170 -0.000 0.000 0.244 1136 I C 1.668 177.592 176.117 -0.321 0.000 1.110 1136 I CA 0.492 61.566 61.300 -0.377 0.000 1.517 1136 I CB -1.227 36.357 38.000 -0.694 0.000 1.505 1136 I HN 0.046 nan 8.210 nan 0.000 0.460 1137 F N 1.455 121.432 119.950 0.045 0.000 2.074 1137 F HA -0.001 4.526 4.527 -0.000 0.000 0.290 1137 F C 2.657 178.458 175.800 0.001 0.000 1.118 1137 F CA 1.298 59.342 58.000 0.073 0.000 1.199 1137 F CB -0.741 38.337 39.000 0.131 0.000 1.012 1137 F HN 0.008 nan 8.300 nan 0.000 0.472 1138 A N -0.703 122.198 122.820 0.135 0.000 1.940 1138 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 1138 A C 2.263 179.663 177.584 -0.306 0.000 1.176 1138 A CA 2.115 54.102 52.037 -0.082 0.000 0.631 1138 A CB -1.217 17.611 19.000 -0.287 0.000 0.814 1138 A HN 0.353 nan 8.150 nan 0.000 0.446 1139 S N -0.211 115.356 115.700 -0.221 0.000 2.351 1139 S HA -0.230 4.240 4.470 -0.000 0.000 0.220 1139 S C 2.169 176.623 174.600 -0.244 0.000 1.035 1139 S CA 1.557 59.547 58.200 -0.351 0.000 1.031 1139 S CB -0.598 62.589 63.200 -0.021 0.000 0.928 1139 S HN 0.777 nan 8.310 nan 0.000 0.433 1140 N N 0.746 119.397 118.700 -0.081 0.000 2.018 1140 N HA -0.152 4.588 4.740 -0.000 0.000 0.196 1140 N C 1.956 177.449 175.510 -0.028 0.000 1.043 1140 N CA 1.841 54.889 53.050 -0.003 0.000 0.856 1140 N CB -0.465 38.089 38.487 0.110 0.000 1.042 1140 N HN 0.417 nan 8.380 nan 0.000 0.423 1141 L N -0.048 121.173 121.223 -0.002 0.000 2.129 1141 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 1141 L C 2.510 179.329 176.870 -0.085 0.000 1.087 1141 L CA 1.280 56.112 54.840 -0.014 0.000 0.757 1141 L CB -0.564 41.515 42.059 0.033 0.000 0.896 1141 L HN 0.372 nan 8.230 nan 0.000 0.434 1142 Y N 0.560 120.633 120.300 -0.378 0.000 2.263 1142 Y HA -0.190 4.360 4.550 -0.000 0.000 0.292 1142 Y C 2.404 178.122 175.900 -0.303 0.000 1.130 1142 Y CA 1.460 59.281 58.100 -0.466 0.000 1.179 1142 Y CB -0.069 37.709 38.460 -1.137 0.000 0.998 1142 Y HN 0.138 nan 8.280 nan 0.000 0.532 1143 E N -0.281 119.706 120.200 -0.354 0.000 2.204 1143 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 1143 E C 1.330 177.793 176.600 -0.228 0.000 0.989 1143 E CA 1.240 57.462 56.400 -0.298 0.000 0.824 1143 E CB -0.087 29.543 29.700 -0.117 0.000 0.756 1143 E HN 0.504 nan 8.360 nan 0.000 0.477 1144 S N -0.217 115.387 115.700 -0.160 0.000 2.573 1144 S HA 0.177 4.647 4.470 -0.000 0.000 0.244 1144 S C -0.005 174.523 174.600 -0.121 0.000 0.984 1144 S CA -0.204 57.934 58.200 -0.104 0.000 1.001 1144 S CB 0.045 63.225 63.200 -0.034 0.000 0.788 1144 S HN 0.207 nan 8.310 nan 0.000 0.456 1145 E N 0.221 120.307 120.200 -0.191 0.000 2.971 1145 E HA -0.201 4.149 4.350 -0.000 0.000 0.271 1145 E C 0.435 176.984 176.600 -0.085 0.000 1.053 1145 E CA 0.890 57.196 56.400 -0.157 0.000 0.817 1145 E CB -2.013 27.616 29.700 -0.119 0.000 1.410 1145 E HN 0.647 nan 8.360 nan 0.000 0.445 1146 S N -0.764 114.896 115.700 -0.066 0.000 2.593 1146 S HA 0.155 4.624 4.470 -0.000 0.000 0.217 1146 S C 0.599 175.213 174.600 0.022 0.000 0.966 1146 S CA 0.449 58.635 58.200 -0.024 0.000 0.914 1146 S CB 0.219 63.405 63.200 -0.024 0.000 0.776 1146 S HN 0.208 nan 8.310 nan 0.000 0.523 1147 M N 1.945 121.571 119.600 0.043 0.000 2.619 1147 M HA 0.374 4.854 4.480 -0.000 0.000 0.297 1147 M C -0.785 175.624 176.300 0.182 0.000 1.229 1147 M CA -0.860 54.527 55.300 0.146 0.000 0.860 1147 M CB 1.991 34.743 32.600 0.254 0.000 1.741 1147 M HN 0.067 nan 8.290 nan 0.000 0.462 1148 N N -0.026 118.789 118.700 0.191 0.000 2.566 1148 N HA 0.288 5.028 4.740 -0.000 0.000 0.299 1148 N C 0.079 175.823 175.510 0.390 0.000 1.277 1148 N CA -0.559 52.628 53.050 0.228 0.000 0.965 1148 N CB 0.321 38.872 38.487 0.108 0.000 1.142 1148 N HN 0.593 nan 8.380 nan 0.000 0.596 1149 E N -0.860 119.554 120.200 0.356 0.000 2.072 1149 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 1149 E C 1.285 178.005 176.600 0.200 0.000 0.985 1149 E CA 1.868 58.475 56.400 0.345 0.000 0.801 1149 E CB -0.392 29.466 29.700 0.264 0.000 0.750 1149 E HN 0.647 nan 8.360 nan 0.000 0.452 1150 T N 1.345 115.974 114.554 0.124 0.000 2.580 1150 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 1150 T C 1.667 176.398 174.700 0.052 0.000 1.063 1150 T CA 1.638 63.767 62.100 0.048 0.000 1.170 1150 T CB -0.425 68.437 68.868 -0.009 0.000 0.863 1150 T HN 0.223 nan 8.240 nan 0.000 0.418 1151 E N 0.014 120.242 120.200 0.047 0.000 2.035 1151 E HA -0.217 4.133 4.350 -0.000 0.000 0.204 1151 E C 1.968 178.814 176.600 0.410 0.000 1.025 1151 E CA 1.593 58.047 56.400 0.091 0.000 0.835 1151 E CB -0.329 29.464 29.700 0.155 0.000 0.764 1151 E HN 0.627 nan 8.360 nan 0.000 0.457 1152 W N 1.174 122.558 121.300 0.140 0.000 2.338 1152 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 1152 W C 2.071 178.632 176.519 0.070 0.000 1.212 1152 W CA 1.612 58.981 57.345 0.040 0.000 1.264 1152 W CB -0.102 29.125 29.460 -0.390 0.000 1.142 1152 W HN 0.094 nan 8.180 nan 0.000 0.512 1153 T N 1.511 116.044 114.554 -0.035 0.000 2.746 1153 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 1153 T C 1.737 176.419 174.700 -0.030 0.000 1.039 1153 T CA 1.794 63.802 62.100 -0.153 0.000 1.142 1153 T CB -0.419 68.413 68.868 -0.059 0.000 0.866 1153 T HN 0.152 nan 8.240 nan 0.000 0.444 1154 I N -0.048 120.588 120.570 0.110 0.000 2.394 1154 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 1154 I C 2.222 178.563 176.117 0.373 0.000 1.136 1154 I CA 1.295 62.716 61.300 0.201 0.000 1.425 1154 I CB -0.310 37.791 38.000 0.169 0.000 1.079 1154 I HN 0.275 nan 8.210 nan 0.000 0.425 1155 Y N 1.912 122.414 120.300 0.336 0.000 2.133 1155 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 1155 Y C 2.604 178.609 175.900 0.174 0.000 1.134 1155 Y CA 1.631 59.931 58.100 0.334 0.000 1.133 1155 Y CB -0.311 38.349 38.460 0.333 0.000 0.987 1155 Y HN 0.109 nan 8.280 nan 0.000 0.502 1156 Q N -0.273 119.484 119.800 -0.071 0.000 2.226 1156 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 1156 Q C 1.675 177.589 176.000 -0.144 0.000 0.975 1156 Q CA 1.737 57.359 55.803 -0.303 0.000 0.866 1156 Q CB -0.207 28.185 28.738 -0.578 0.000 0.915 1156 Q HN 0.608 nan 8.270 nan 0.000 0.440 1157 D N -0.356 120.022 120.400 -0.037 0.000 2.123 1157 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 1157 D C 1.461 177.832 176.300 0.119 0.000 0.976 1157 D CA 0.838 54.853 54.000 0.025 0.000 0.831 1157 D CB -0.137 40.682 40.800 0.031 0.000 0.974 1157 D HN 0.371 nan 8.370 nan 0.000 0.469 1158 W N 0.383 121.668 121.300 -0.025 0.000 2.421 1158 W HA -0.123 4.537 4.660 -0.000 0.000 0.270 1158 W C 2.073 178.598 176.519 0.010 0.000 1.233 1158 W CA 1.336 58.694 57.345 0.023 0.000 1.226 1158 W CB -0.365 29.087 29.460 -0.012 0.000 1.121 1158 W HN 0.131 nan 8.180 nan 0.000 0.579 1159 H N -0.278 118.510 119.070 -0.469 0.000 2.384 1159 H HA -0.071 4.484 4.556 -0.000 0.000 0.300 1159 H C 1.308 176.447 175.328 -0.315 0.000 1.057 1159 H CA 1.846 57.469 56.048 -0.708 0.000 1.370 1159 H CB -0.470 28.875 29.762 -0.696 0.000 1.417 1159 H HN -0.001 nan 8.280 nan 0.000 0.527 1160 D N -0.419 120.004 120.400 0.038 0.000 2.221 1160 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 1160 D C 1.812 178.155 176.300 0.072 0.000 0.982 1160 D CA 0.816 54.848 54.000 0.053 0.000 0.857 1160 D CB -0.242 40.557 40.800 -0.001 0.000 0.934 1160 D HN 0.479 nan 8.370 nan 0.000 0.475 1161 W N -0.789 120.417 121.300 -0.156 0.000 2.792 1161 W HA 0.143 4.803 4.660 -0.000 0.000 0.262 1161 W C 1.770 178.196 176.519 -0.154 0.000 1.212 1161 W CA -0.172 57.107 57.345 -0.110 0.000 1.433 1161 W CB -0.130 29.297 29.460 -0.056 0.000 1.004 1161 W HN -0.237 nan 8.180 nan 0.000 0.608 1162 M N 0.997 120.439 119.600 -0.263 0.000 2.279 1162 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 1162 M C 0.686 176.744 176.300 -0.403 0.000 1.062 1162 M CA 1.664 56.656 55.300 -0.513 0.000 1.099 1162 M CB -0.839 31.087 32.600 -1.122 0.000 1.394 1162 M HN -0.067 nan 8.290 nan 0.000 0.426 1163 N N -1.194 117.307 118.700 -0.332 0.000 2.234 1163 N HA 0.121 4.861 4.740 -0.000 0.000 0.227 1163 N C 0.259 175.759 175.510 -0.018 0.000 1.151 1163 N CA -0.015 52.946 53.050 -0.147 0.000 0.865 1163 N CB 0.144 38.505 38.487 -0.211 0.000 1.066 1163 N HN 0.195 nan 8.380 nan 0.000 0.515 1164 N N -0.275 118.350 118.700 -0.125 0.000 2.254 1164 N HA 0.041 4.781 4.740 -0.000 0.000 0.190 1164 N C 0.810 176.188 175.510 -0.221 0.000 1.107 1164 N CA 0.369 53.350 53.050 -0.114 0.000 0.869 1164 N CB 0.426 38.846 38.487 -0.111 0.000 0.983 1164 N HN 0.265 nan 8.380 nan 0.000 0.487 1165 Q N -1.214 118.403 119.800 -0.304 0.000 2.319 1165 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 1165 Q C -0.245 175.295 176.000 -0.767 0.000 0.884 1165 Q CA 0.332 55.813 55.803 -0.536 0.000 0.938 1165 Q CB 0.364 28.695 28.738 -0.678 0.000 1.098 1165 Q HN 0.310 nan 8.270 nan 0.000 0.517 1166 F N 0.390 120.201 119.950 -0.233 0.000 2.810 1166 F HA 0.415 4.942 4.527 -0.000 0.000 0.353 1166 F C 1.407 177.112 175.800 -0.158 0.000 1.227 1166 F CA -0.545 57.336 58.000 -0.199 0.000 1.210 1166 F CB 1.141 39.992 39.000 -0.248 0.000 1.039 1166 F HN 0.057 nan 8.300 nan 0.000 0.509 1167 G N -0.424 108.350 108.800 -0.043 0.000 2.813 1167 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.209 1167 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.209 1167 G C 0.947 175.807 174.900 -0.065 0.000 1.150 1167 G CA -0.217 44.857 45.100 -0.043 0.000 0.785 1167 G HN 0.499 nan 8.290 nan 0.000 0.535 1168 Q N -0.418 119.330 119.800 -0.087 0.000 1.923 1168 Q HA 0.315 4.655 4.340 -0.000 0.000 0.107 1168 Q C 0.985 176.969 176.000 -0.027 0.000 0.778 1168 Q CA 0.865 56.614 55.803 -0.091 0.000 1.039 1168 Q CB -1.229 27.410 28.738 -0.164 0.000 1.508 1168 Q HN 0.520 nan 8.270 nan 0.000 0.323 1169 S N 0.067 115.762 115.700 -0.009 0.000 2.659 1169 S HA -0.147 4.323 4.470 -0.000 0.000 0.264 1169 S C 0.795 175.467 174.600 0.120 0.000 1.310 1169 S CA 0.821 59.047 58.200 0.043 0.000 1.262 1169 S CB -2.019 61.208 63.200 0.044 0.000 1.548 1169 S HN 0.497 nan 8.310 nan 0.000 0.657 1170 L N 1.045 122.317 121.223 0.082 0.000 2.591 1170 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 1170 L C 0.880 177.874 176.870 0.206 0.000 1.133 1170 L CA 0.257 55.168 54.840 0.118 0.000 0.880 1170 L CB -0.033 41.999 42.059 -0.046 0.000 1.033 1170 L HN 0.489 nan 8.230 nan 0.000 0.450 1171 E N 1.405 121.675 120.200 0.117 0.000 2.316 1171 E HA 0.227 4.577 4.350 -0.000 0.000 0.275 1171 E C -0.384 176.361 176.600 0.241 0.000 1.029 1171 E CA -0.253 56.223 56.400 0.127 0.000 0.871 1171 E CB 1.350 30.872 29.700 -0.296 0.000 1.022 1171 E HN 0.203 nan 8.360 nan 0.000 0.418 1172 L N 2.919 124.407 121.223 0.441 0.000 2.436 1172 L HA 0.066 4.406 4.340 -0.000 0.000 0.265 1172 L C 1.113 178.121 176.870 0.229 0.000 1.168 1172 L CA -0.088 54.939 54.840 0.312 0.000 0.815 1172 L CB 0.448 42.684 42.059 0.295 0.000 1.109 1172 L HN 0.560 nan 8.230 nan 0.000 0.462 1173 D N 0.892 121.345 120.400 0.087 0.000 2.380 1173 D HA 0.170 4.810 4.640 -0.000 0.000 0.212 1173 D C 0.610 176.914 176.300 0.006 0.000 1.021 1173 D CA 0.473 54.486 54.000 0.022 0.000 0.884 1173 D CB 1.265 42.028 40.800 -0.062 0.000 1.001 1173 D HN 0.683 nan 8.370 nan 0.000 0.506 1174 G N 0.280 109.118 108.800 0.063 0.000 2.677 1174 G HA2 0.580 4.540 3.960 -0.000 0.000 0.291 1174 G HA3 0.580 4.540 3.960 -0.000 0.000 0.291 1174 G C -1.690 173.310 174.900 0.166 0.000 1.435 1174 G CA -0.594 44.637 45.100 0.220 0.000 0.826 1174 G HN -0.047 nan 8.290 nan 0.000 0.491 1175 I N 0.161 120.806 120.570 0.124 0.000 2.545 1175 I HA 0.482 4.652 4.170 -0.000 0.000 0.292 1175 I C -0.621 175.410 176.117 -0.144 0.000 1.040 1175 I CA -0.581 60.703 61.300 -0.028 0.000 1.068 1175 I CB 2.358 40.249 38.000 -0.181 0.000 1.251 1175 I HN 0.256 nan 8.210 nan 0.000 0.424 1176 I N 5.963 126.470 120.570 -0.106 0.000 2.382 1176 I HA 0.209 4.379 4.170 -0.000 0.000 0.286 1176 I C -1.181 174.903 176.117 -0.056 0.000 1.002 1176 I CA -0.794 60.397 61.300 -0.183 0.000 1.135 1176 I CB 1.190 39.094 38.000 -0.159 0.000 1.288 1176 I HN 0.437 nan 8.210 nan 0.000 0.448 1177 Y N 7.944 128.097 120.300 -0.246 0.000 2.535 1177 Y HA 0.414 4.964 4.550 -0.000 0.000 0.349 1177 Y C -0.461 175.321 175.900 -0.197 0.000 0.992 1177 Y CA -1.301 56.669 58.100 -0.215 0.000 1.248 1177 Y CB 0.428 38.734 38.460 -0.256 0.000 1.124 1177 Y HN 0.363 nan 8.280 nan 0.000 0.520 1178 L N 7.128 128.221 121.223 -0.217 0.000 2.454 1178 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 1178 L C 0.403 176.911 176.870 -0.602 0.000 1.139 1178 L CA 0.113 54.728 54.840 -0.375 0.000 0.911 1178 L CB 0.060 41.994 42.059 -0.208 0.000 1.262 1178 L HN 0.567 nan 8.230 nan 0.000 0.453 1179 Q N 3.438 122.683 119.800 -0.924 0.000 2.294 1179 Q HA 0.611 4.951 4.340 -0.000 0.000 0.257 1179 Q C -0.883 174.919 176.000 -0.330 0.000 0.955 1179 Q CA -0.382 54.877 55.803 -0.906 0.000 0.936 1179 Q CB 1.558 29.628 28.738 -1.113 0.000 1.188 1179 Q HN 0.729 nan 8.270 nan 0.000 0.420 1180 A N 2.977 125.716 122.820 -0.134 0.000 2.435 1180 A HA 0.707 5.027 4.320 -0.000 0.000 0.296 1180 A C -0.380 177.171 177.584 -0.055 0.000 1.147 1180 A CA -0.497 51.502 52.037 -0.064 0.000 0.775 1180 A CB 1.483 20.457 19.000 -0.043 0.000 1.340 1180 A HN 0.822 nan 8.150 nan 0.000 0.427 1181 T N -1.391 113.108 114.554 -0.091 0.000 2.899 1181 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 1181 T C -2.081 172.512 174.700 -0.177 0.000 1.004 1181 T CA -1.402 60.577 62.100 -0.202 0.000 1.043 1181 T CB 1.021 69.810 68.868 -0.131 0.000 1.013 1181 T HN 0.232 nan 8.240 nan 0.000 0.518 1182 P HA -0.090 nan 4.420 nan 0.000 0.215 1182 P C 1.250 178.532 177.300 -0.031 0.000 1.153 1182 P CA 1.094 64.131 63.100 -0.105 0.000 0.853 1182 P CB 0.029 31.671 31.700 -0.096 0.000 0.788 1183 E N -0.963 119.215 120.200 -0.038 0.000 2.070 1183 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 1183 E C 2.053 178.670 176.600 0.028 0.000 1.004 1183 E CA 1.875 58.275 56.400 -0.000 0.000 0.805 1183 E CB -1.614 28.078 29.700 -0.014 0.000 0.744 1183 E HN 0.205 nan 8.360 nan 0.000 0.451 1184 T N 0.105 114.664 114.554 0.009 0.000 2.652 1184 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 1184 T C 2.020 176.758 174.700 0.063 0.000 1.039 1184 T CA 1.513 63.636 62.100 0.038 0.000 1.153 1184 T CB -0.615 68.259 68.868 0.010 0.000 0.863 1184 T HN 0.317 nan 8.240 nan 0.000 0.428 1185 C N 0.951 120.275 119.300 0.040 0.000 2.403 1185 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 1185 C C 2.607 177.645 174.990 0.081 0.000 1.248 1185 C CA 0.209 59.260 59.018 0.055 0.000 1.762 1185 C CB -1.441 26.330 27.740 0.052 0.000 2.014 1185 C HN 0.454 nan 8.230 nan 0.000 0.486 1186 L N 0.321 121.600 121.223 0.093 0.000 2.083 1186 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 1186 L C 2.571 179.543 176.870 0.169 0.000 1.083 1186 L CA 2.100 57.010 54.840 0.117 0.000 0.752 1186 L CB -0.896 41.224 42.059 0.100 0.000 0.899 1186 L HN 0.430 nan 8.230 nan 0.000 0.433 1187 H N -0.218 118.891 119.070 0.065 0.000 2.357 1187 H HA -0.030 4.526 4.556 -0.000 0.000 0.301 1187 H C 2.223 177.594 175.328 0.070 0.000 1.082 1187 H CA 1.712 57.809 56.048 0.081 0.000 1.342 1187 H CB 0.079 29.866 29.762 0.042 0.000 1.389 1187 H HN 0.254 nan 8.280 nan 0.000 0.511 1188 R N -0.395 120.079 120.500 -0.045 0.000 2.237 1188 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 1188 R C 2.119 178.390 176.300 -0.048 0.000 1.080 1188 R CA 1.138 57.163 56.100 -0.124 0.000 0.995 1188 R CB -0.052 30.212 30.300 -0.060 0.000 0.875 1188 R HN 0.386 nan 8.270 nan 0.000 0.462 1189 I N -0.541 120.048 120.570 0.033 0.000 2.439 1189 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 1189 I C 2.110 178.291 176.117 0.107 0.000 1.139 1189 I CA 1.080 62.422 61.300 0.069 0.000 1.438 1189 I CB -0.162 37.896 38.000 0.098 0.000 1.085 1189 I HN 0.195 nan 8.210 nan 0.000 0.427 1190 Y N 0.574 120.838 120.300 -0.061 0.000 2.314 1190 Y HA -0.208 4.342 4.550 -0.000 0.000 0.293 1190 Y C 2.332 178.153 175.900 -0.132 0.000 1.129 1190 Y CA 0.338 58.403 58.100 -0.059 0.000 1.201 1190 Y CB 0.325 38.790 38.460 0.008 0.000 0.999 1190 Y HN 0.035 nan 8.280 nan 0.000 0.541 1191 L N 0.921 122.012 121.223 -0.219 0.000 1.990 1191 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 1191 L C 2.537 179.324 176.870 -0.138 0.000 1.072 1191 L CA 1.905 56.564 54.840 -0.302 0.000 0.755 1191 L CB -0.929 40.934 42.059 -0.326 0.000 0.889 1191 L HN 0.139 nan 8.230 nan 0.000 0.432 1192 R N -0.331 120.132 120.500 -0.061 0.000 2.189 1192 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 1192 R C 0.717 177.027 176.300 0.016 0.000 1.092 1192 R CA 0.672 56.761 56.100 -0.017 0.000 0.989 1192 R CB -0.312 29.994 30.300 0.010 0.000 0.876 1192 R HN 0.479 nan 8.270 nan 0.000 0.457 1193 G N 1.639 110.475 108.800 0.060 0.000 2.372 1193 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.290 1193 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.290 1193 G C -0.517 174.417 174.900 0.057 0.000 0.965 1193 G CA 0.470 45.629 45.100 0.098 0.000 1.263 1193 G HN 0.348 nan 8.290 nan 0.000 0.498 1194 R N 0.254 120.781 120.500 0.045 0.000 2.288 1194 R HA 0.279 4.619 4.340 -0.000 0.000 0.326 1194 R C 1.613 177.905 176.300 -0.013 0.000 0.959 1194 R CA -0.326 55.787 56.100 0.022 0.000 0.834 1194 R CB 0.347 30.666 30.300 0.031 0.000 1.157 1194 R HN 0.561 nan 8.270 nan 0.000 0.470 1195 N N 1.751 120.438 118.700 -0.022 0.000 1.942 1195 N HA -0.341 4.399 4.740 -0.000 0.000 0.159 1195 N C 1.326 176.765 175.510 -0.118 0.000 0.811 1195 N CA 2.147 55.165 53.050 -0.052 0.000 0.859 1195 N CB 0.036 38.499 38.487 -0.040 0.000 0.940 1195 N HN 0.647 nan 8.380 nan 0.000 1.040 1196 E N 1.211 121.307 120.200 -0.172 0.000 2.455 1196 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 1196 E C 0.677 176.946 176.600 -0.553 0.000 1.045 1196 E CA 1.313 57.489 56.400 -0.372 0.000 0.872 1196 E CB -0.226 29.237 29.700 -0.396 0.000 0.792 1196 E HN 0.559 nan 8.360 nan 0.000 0.542 1197 E N -0.462 119.570 120.200 -0.279 0.000 2.481 1197 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 1197 E C 1.677 178.232 176.600 -0.075 0.000 1.027 1197 E CA -0.247 56.051 56.400 -0.169 0.000 0.900 1197 E CB 0.309 30.009 29.700 -0.001 0.000 0.993 1197 E HN 0.186 nan 8.360 nan 0.000 0.482 1198 Q N -0.424 119.319 119.800 -0.096 0.000 2.084 1198 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 1198 Q C 1.859 177.823 176.000 -0.060 0.000 0.978 1198 Q CA 1.407 57.169 55.803 -0.068 0.000 0.844 1198 Q CB -0.208 28.478 28.738 -0.086 0.000 0.898 1198 Q HN 0.268 nan 8.270 nan 0.000 0.426 1199 G N -0.009 108.748 108.800 -0.071 0.000 3.181 1199 G HA2 0.118 4.078 3.960 -0.000 0.000 0.219 1199 G HA3 0.118 4.078 3.960 -0.000 0.000 0.219 1199 G C 0.298 175.208 174.900 0.017 0.000 1.182 1199 G CA -0.336 44.742 45.100 -0.036 0.000 0.791 1199 G HN 0.118 nan 8.290 nan 0.000 0.537 1200 I N 1.951 122.556 120.570 0.059 0.000 2.668 1200 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 1200 I C -1.306 174.890 176.117 0.132 0.000 1.168 1200 I CA -1.271 60.115 61.300 0.144 0.000 1.424 1200 I CB 0.967 39.107 38.000 0.233 0.000 1.377 1200 I HN 0.031 nan 8.210 nan 0.000 0.560 1201 P HA -0.058 nan 4.420 nan 0.000 0.293 1201 P C 0.582 177.956 177.300 0.123 0.000 1.285 1201 P CA -0.387 62.782 63.100 0.115 0.000 0.775 1201 P CB 0.397 32.171 31.700 0.124 0.000 1.351 1202 L N -0.486 120.796 121.223 0.098 0.000 2.388 1202 L HA 0.093 4.433 4.340 -0.000 0.000 0.209 1202 L C 1.604 178.531 176.870 0.095 0.000 1.061 1202 L CA 1.722 56.612 54.840 0.083 0.000 0.834 1202 L CB -1.635 40.457 42.059 0.054 0.000 1.029 1202 L HN 0.142 nan 8.230 nan 0.000 0.473 1203 E N -1.562 118.703 120.200 0.109 0.000 2.216 1203 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 1203 E C 1.820 178.522 176.600 0.170 0.000 0.988 1203 E CA 1.003 57.469 56.400 0.109 0.000 0.834 1203 E CB -0.595 29.157 29.700 0.088 0.000 0.772 1203 E HN 0.471 nan 8.360 nan 0.000 0.479 1204 Y N 1.665 122.008 120.300 0.072 0.000 2.114 1204 Y HA -0.119 4.431 4.550 -0.000 0.000 0.284 1204 Y C 1.711 177.685 175.900 0.124 0.000 1.143 1204 Y CA 1.345 59.501 58.100 0.094 0.000 1.135 1204 Y CB -0.390 38.132 38.460 0.104 0.000 0.980 1204 Y HN -0.040 nan 8.280 nan 0.000 0.499 1205 L N 0.373 121.601 121.223 0.009 0.000 2.189 1205 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 1205 L C 2.276 179.157 176.870 0.018 0.000 1.097 1205 L CA 1.543 56.359 54.840 -0.039 0.000 0.764 1205 L CB -0.611 41.478 42.059 0.050 0.000 0.900 1205 L HN 0.364 nan 8.230 nan 0.000 0.436 1206 E N -0.020 120.211 120.200 0.053 0.000 2.072 1206 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 1206 E C 2.071 178.750 176.600 0.132 0.000 0.982 1206 E CA 0.626 57.079 56.400 0.088 0.000 0.803 1206 E CB -0.146 29.595 29.700 0.070 0.000 0.755 1206 E HN 0.289 nan 8.360 nan 0.000 0.453 1207 K N 1.251 121.702 120.400 0.086 0.000 2.059 1207 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 1207 K C 2.315 178.992 176.600 0.128 0.000 1.050 1207 K CA 0.919 57.266 56.287 0.099 0.000 0.927 1207 K CB -0.800 31.756 32.500 0.094 0.000 0.714 1207 K HN 0.188 nan 8.250 nan 0.000 0.447 1208 L N -0.624 120.625 121.223 0.043 0.000 2.072 1208 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 1208 L C 2.598 179.620 176.870 0.255 0.000 1.079 1208 L CA 1.542 56.409 54.840 0.045 0.000 0.752 1208 L CB -0.481 41.520 42.059 -0.096 0.000 0.906 1208 L HN 0.361 nan 8.230 nan 0.000 0.436 1209 H N -1.046 118.130 119.070 0.176 0.000 2.395 1209 H HA -0.250 4.306 4.556 -0.000 0.000 0.299 1209 H C 2.245 177.711 175.328 0.230 0.000 1.070 1209 H CA 1.509 57.694 56.048 0.228 0.000 1.356 1209 H CB -0.157 29.698 29.762 0.154 0.000 1.401 1209 H HN 0.275 nan 8.280 nan 0.000 0.524 1210 Y N 1.549 121.976 120.300 0.210 0.000 2.256 1210 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 1210 Y C 2.029 177.967 175.900 0.062 0.000 1.155 1210 Y CA 1.778 59.952 58.100 0.122 0.000 1.203 1210 Y CB -0.054 38.486 38.460 0.133 0.000 0.980 1210 Y HN 0.137 nan 8.280 nan 0.000 0.530 1211 K N -1.345 119.088 120.400 0.054 0.000 2.116 1211 K HA -0.129 4.191 4.320 -0.000 0.000 0.203 1211 K C 1.802 178.348 176.600 -0.090 0.000 1.052 1211 K CA 1.372 57.629 56.287 -0.050 0.000 0.952 1211 K CB -0.249 32.241 32.500 -0.017 0.000 0.729 1211 K HN 0.448 nan 8.250 nan 0.000 0.446 1212 H N 0.875 119.889 119.070 -0.094 0.000 2.326 1212 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 1212 H C 1.979 177.049 175.328 -0.430 0.000 1.081 1212 H CA 1.529 57.462 56.048 -0.193 0.000 1.334 1212 H CB 0.297 29.979 29.762 -0.133 0.000 1.385 1212 H HN 0.160 nan 8.280 nan 0.000 0.504 1213 E N -0.101 119.918 120.200 -0.302 0.000 2.110 1213 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 1213 E C 2.388 178.784 176.600 -0.340 0.000 0.988 1213 E CA 1.182 57.336 56.400 -0.409 0.000 0.804 1213 E CB -0.331 29.148 29.700 -0.369 0.000 0.745 1213 E HN 0.361 nan 8.360 nan 0.000 0.458 1214 S N 0.367 115.915 115.700 -0.253 0.000 2.382 1214 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 1214 S C 1.681 176.257 174.600 -0.040 0.000 1.027 1214 S CA 1.093 59.216 58.200 -0.127 0.000 0.991 1214 S CB -0.242 62.823 63.200 -0.224 0.000 0.823 1214 S HN 0.463 nan 8.310 nan 0.000 0.469 1215 W N 1.629 122.760 121.300 -0.282 0.000 2.452 1215 W HA 0.251 4.910 4.660 -0.000 0.000 0.313 1215 W C 1.619 177.960 176.519 -0.296 0.000 1.176 1215 W CA 1.012 58.197 57.345 -0.266 0.000 1.350 1215 W CB -0.695 28.605 29.460 -0.266 0.000 1.148 1215 W HN 0.317 nan 8.180 nan 0.000 0.498 1216 L N 0.425 121.302 121.223 -0.576 0.000 2.585 1216 L HA 0.087 4.427 4.340 -0.000 0.000 0.226 1216 L C 1.816 178.372 176.870 -0.523 0.000 1.113 1216 L CA 0.139 54.491 54.840 -0.812 0.000 0.876 1216 L CB -0.173 41.174 42.059 -1.187 0.000 1.072 1216 L HN 0.109 nan 8.230 nan 0.000 0.468 1217 L N -2.245 118.709 121.223 -0.449 0.000 2.588 1217 L HA 0.187 4.527 4.340 -0.000 0.000 0.194 1217 L C 2.340 179.024 176.870 -0.310 0.000 1.070 1217 L CA 0.971 55.596 54.840 -0.359 0.000 0.852 1217 L CB -0.299 41.511 42.059 -0.415 0.000 1.199 1217 L HN 0.022 nan 8.230 nan 0.000 0.486 1218 H N 0.835 119.834 119.070 -0.119 0.000 2.482 1218 H HA 0.240 4.796 4.556 -0.000 0.000 0.286 1218 H C 0.441 175.724 175.328 -0.074 0.000 1.017 1218 H CA 0.733 56.731 56.048 -0.083 0.000 1.322 1218 H CB 0.114 29.825 29.762 -0.086 0.000 1.426 1218 H HN 0.300 nan 8.280 nan 0.000 0.546 1219 R N -0.101 120.401 120.500 0.002 0.000 3.878 1219 R HA -0.196 4.143 4.340 -0.000 0.000 0.330 1219 R C 1.554 177.867 176.300 0.021 0.000 1.186 1219 R CA 0.854 56.950 56.100 -0.007 0.000 0.885 1219 R CB -2.378 27.902 30.300 -0.033 0.000 1.377 1219 R HN 0.509 nan 8.270 nan 0.000 0.523 1220 T N -0.128 114.448 114.554 0.037 0.000 2.652 1220 T HA -0.035 4.315 4.350 -0.000 0.000 0.267 1220 T C 1.539 176.242 174.700 0.004 0.000 1.039 1220 T CA 1.792 63.903 62.100 0.018 0.000 1.153 1220 T CB -0.195 68.680 68.868 0.011 0.000 0.863 1220 T HN 0.443 nan 8.240 nan 0.000 0.428 1221 L N 1.547 122.771 121.223 0.002 0.000 2.593 1221 L HA 0.608 4.947 4.340 -0.000 0.000 0.287 1221 L C 0.629 177.443 176.870 -0.094 0.000 1.243 1221 L CA 0.451 55.263 54.840 -0.046 0.000 0.890 1221 L CB -2.022 39.997 42.059 -0.066 0.000 1.134 1221 L HN 0.957 nan 8.230 nan 0.000 0.502 1222 K N 2.256 122.578 120.400 -0.130 0.000 2.316 1222 K HA 0.893 5.213 4.320 -0.000 0.000 0.251 1222 K C 0.033 176.503 176.600 -0.217 0.000 0.934 1222 K CA -0.035 56.175 56.287 -0.129 0.000 0.802 1222 K CB 1.683 34.152 32.500 -0.052 0.000 1.171 1222 K HN 2.208 nan 8.250 nan 0.000 0.426 1223 T N -1.924 112.515 114.554 -0.191 0.000 2.816 1223 T HA 0.378 4.728 4.350 -0.000 0.000 0.299 1223 T C -0.731 173.936 174.700 -0.056 0.000 1.230 1223 T CA -0.600 61.410 62.100 -0.150 0.000 1.007 1223 T CB 1.355 70.062 68.868 -0.267 0.000 1.289 1223 T HN 0.493 nan 8.240 nan 0.000 0.508 1224 N N 1.029 119.656 118.700 -0.123 0.000 2.575 1224 N HA 0.271 5.011 4.740 -0.000 0.000 0.275 1224 N C -1.341 173.686 175.510 -0.806 0.000 1.202 1224 N CA -0.097 52.751 53.050 -0.337 0.000 0.945 1224 N CB -0.070 38.226 38.487 -0.319 0.000 1.247 1224 N HN 0.424 nan 8.380 nan 0.000 0.510 1225 F N -0.302 119.738 119.950 0.149 0.000 2.676 1225 F HA 0.295 4.822 4.527 -0.000 0.000 0.371 1225 F C 0.565 176.427 175.800 0.103 0.000 1.141 1225 F CA -1.030 57.103 58.000 0.222 0.000 1.133 1225 F CB 1.085 40.303 39.000 0.364 0.000 1.376 1225 F HN -0.127 nan 8.300 nan 0.000 0.491 1226 D N 0.658 121.175 120.400 0.195 0.000 2.218 1226 D HA -0.248 4.392 4.640 -0.000 0.000 0.204 1226 D C 2.098 178.476 176.300 0.130 0.000 0.976 1226 D CA 1.566 55.633 54.000 0.113 0.000 0.853 1226 D CB -0.432 40.417 40.800 0.081 0.000 0.939 1226 D HN 0.689 nan 8.370 nan 0.000 0.481 1227 Y N 0.710 121.064 120.300 0.089 0.000 2.114 1227 Y HA -0.199 4.351 4.550 -0.000 0.000 0.282 1227 Y C 2.106 178.023 175.900 0.029 0.000 1.165 1227 Y CA 1.053 59.187 58.100 0.058 0.000 1.148 1227 Y CB -0.820 37.683 38.460 0.072 0.000 0.972 1227 Y HN -0.055 nan 8.280 nan 0.000 0.504 1228 L N 0.602 121.314 121.223 -0.852 0.000 2.089 1228 L HA -0.362 3.978 4.340 -0.000 0.000 0.213 1228 L C 3.102 179.774 176.870 -0.329 0.000 1.079 1228 L CA 2.201 56.539 54.840 -0.836 0.000 0.758 1228 L CB -1.110 40.529 42.059 -0.700 0.000 0.891 1228 L HN 0.674 nan 8.230 nan 0.000 0.433 1229 Q N -0.226 119.467 119.800 -0.178 0.000 2.297 1229 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 1229 Q C 1.967 177.924 176.000 -0.072 0.000 0.962 1229 Q CA 1.599 57.347 55.803 -0.092 0.000 0.879 1229 Q CB -1.032 27.675 28.738 -0.051 0.000 0.947 1229 Q HN 0.716 nan 8.270 nan 0.000 0.462 1230 E N 0.043 120.203 120.200 -0.066 0.000 1.993 1230 E HA 0.132 4.482 4.350 -0.000 0.000 0.198 1230 E C 1.374 177.947 176.600 -0.045 0.000 0.999 1230 E CA 0.736 57.118 56.400 -0.031 0.000 0.850 1230 E CB -1.292 28.415 29.700 0.012 0.000 0.796 1230 E HN 0.857 nan 8.360 nan 0.000 0.482 1231 V N 2.949 122.832 119.914 -0.050 0.000 3.126 1231 V HA -0.095 4.025 4.120 -0.000 0.000 0.257 1231 V C -2.153 173.925 176.094 -0.026 0.000 1.747 1231 V CA 0.466 62.742 62.300 -0.039 0.000 1.631 1231 V CB -0.281 31.487 31.823 -0.092 0.000 0.852 1231 V HN 0.516 nan 8.190 nan 0.000 0.469 1232 P HA 0.543 nan 4.420 nan 0.000 0.278 1232 P C -0.557 176.853 177.300 0.184 0.000 1.238 1232 P CA -0.346 62.817 63.100 0.105 0.000 0.794 1232 P CB 0.780 32.549 31.700 0.116 0.000 0.955 1233 I N 1.919 122.539 120.570 0.083 0.000 2.693 1233 I HA 0.463 4.633 4.170 -0.000 0.000 0.303 1233 I C -0.405 175.622 176.117 -0.150 0.000 1.025 1233 I CA -0.917 60.343 61.300 -0.067 0.000 1.086 1233 I CB 1.691 39.574 38.000 -0.196 0.000 1.268 1233 I HN 0.154 nan 8.210 nan 0.000 0.440 1234 L N 3.401 124.339 121.223 -0.477 0.000 2.346 1234 L HA 0.648 4.988 4.340 -0.000 0.000 0.276 1234 L C -0.734 175.960 176.870 -0.293 0.000 1.006 1234 L CA 0.242 54.777 54.840 -0.507 0.000 0.817 1234 L CB 2.052 43.488 42.059 -1.038 0.000 1.272 1234 L HN 0.537 nan 8.230 nan 0.000 0.421 1235 T N 6.038 120.473 114.554 -0.198 0.000 2.892 1235 T HA 0.552 4.902 4.350 -0.000 0.000 0.311 1235 T C -0.667 173.901 174.700 -0.220 0.000 1.033 1235 T CA -0.262 61.740 62.100 -0.164 0.000 0.991 1235 T CB 0.286 69.112 68.868 -0.069 0.000 0.981 1235 T HN 0.378 nan 8.240 nan 0.000 0.457 1236 L N 2.997 124.043 121.223 -0.294 0.000 2.307 1236 L HA 0.533 4.872 4.340 -0.000 0.000 0.284 1236 L C 0.400 177.066 176.870 -0.341 0.000 1.023 1236 L CA -1.101 53.556 54.840 -0.304 0.000 0.810 1236 L CB 1.348 43.187 42.059 -0.366 0.000 1.231 1236 L HN 0.530 nan 8.230 nan 0.000 0.423 1237 D N 2.805 123.049 120.400 -0.260 0.000 2.348 1237 D HA 0.166 4.806 4.640 -0.000 0.000 0.253 1237 D C 0.323 176.510 176.300 -0.189 0.000 1.161 1237 D CA -0.184 53.690 54.000 -0.210 0.000 0.876 1237 D CB 2.084 42.803 40.800 -0.135 0.000 1.160 1237 D HN 0.405 nan 8.370 nan 0.000 0.459 1238 V N 1.622 121.453 119.914 -0.138 0.000 3.166 1238 V HA 0.204 4.324 4.120 -0.000 0.000 0.332 1238 V C 1.224 177.367 176.094 0.082 0.000 1.434 1238 V CA -0.533 61.758 62.300 -0.016 0.000 1.121 1238 V CB 0.011 31.828 31.823 -0.009 0.000 1.062 1238 V HN 0.415 nan 8.190 nan 0.000 0.489 1239 N N 1.908 120.616 118.700 0.013 0.000 2.104 1239 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 1239 N C 0.906 176.433 175.510 0.029 0.000 1.024 1239 N CA 1.296 54.355 53.050 0.015 0.000 0.853 1239 N CB 0.152 38.635 38.487 -0.007 0.000 1.008 1239 N HN 0.792 nan 8.380 nan 0.000 0.424 1240 E N 1.744 121.967 120.200 0.039 0.000 2.360 1240 E HA -0.038 4.312 4.350 -0.000 0.000 0.269 1240 E C -0.284 176.352 176.600 0.060 0.000 1.022 1240 E CA -0.359 56.065 56.400 0.040 0.000 0.887 1240 E CB 0.685 30.407 29.700 0.037 0.000 0.990 1240 E HN 0.074 nan 8.360 nan 0.000 0.426 1241 D N 2.617 123.007 120.400 -0.018 0.000 2.390 1241 D HA -0.102 4.538 4.640 -0.000 0.000 0.236 1241 D C 0.100 176.381 176.300 -0.032 0.000 1.189 1241 D CA 0.422 54.338 54.000 -0.140 0.000 0.887 1241 D CB 0.386 41.109 40.800 -0.129 0.000 1.198 1241 D HN 0.478 nan 8.370 nan 0.000 0.444 1242 F N -0.449 119.509 119.950 0.014 0.000 3.031 1242 F HA 0.322 4.849 4.527 -0.000 0.000 0.365 1242 F C 1.560 177.449 175.800 0.150 0.000 1.128 1242 F CA -0.685 57.347 58.000 0.054 0.000 1.068 1242 F CB -0.264 38.736 39.000 0.000 0.000 1.280 1242 F HN 0.143 nan 8.300 nan 0.000 0.529 1243 K N 0.919 121.344 120.400 0.042 0.000 2.160 1243 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 1243 K C -0.182 176.579 176.600 0.268 0.000 1.047 1243 K CA 1.752 58.123 56.287 0.140 0.000 0.930 1243 K CB -0.209 32.277 32.500 -0.022 0.000 0.720 1243 K HN 0.310 nan 8.250 nan 0.000 0.450 1244 D N 0.209 120.717 120.400 0.180 0.000 2.891 1244 D HA 0.135 4.775 4.640 -0.000 0.000 0.332 1244 D C -0.715 175.630 176.300 0.075 0.000 1.369 1244 D CA 0.078 54.158 54.000 0.135 0.000 0.827 1244 D CB 0.584 41.426 40.800 0.069 0.000 1.141 1244 D HN -0.004 nan 8.370 nan 0.000 0.464 1245 K N 1.193 121.673 120.400 0.134 0.000 2.599 1245 K HA 0.004 4.324 4.320 -0.000 0.000 0.300 1245 K C -0.933 175.759 176.600 0.152 0.000 1.437 1245 K CA -0.257 56.055 56.287 0.041 0.000 0.989 1245 K CB -0.140 32.387 32.500 0.046 0.000 1.423 1245 K HN 0.036 nan 8.250 nan 0.000 0.507 1246 Y N -0.677 119.704 120.300 0.135 0.000 2.563 1246 Y HA 0.372 4.922 4.550 -0.000 0.000 0.250 1246 Y C 1.309 177.280 175.900 0.118 0.000 1.126 1246 Y CA -0.594 57.592 58.100 0.144 0.000 1.231 1246 Y CB 0.194 38.808 38.460 0.258 0.000 1.288 1246 Y HN 0.262 nan 8.280 nan 0.000 0.537 1247 E N 1.346 121.486 120.200 -0.100 0.000 2.097 1247 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 1247 E C 2.382 179.032 176.600 0.083 0.000 1.000 1247 E CA 2.016 58.412 56.400 -0.006 0.000 0.804 1247 E CB -0.292 29.356 29.700 -0.087 0.000 0.740 1247 E HN 0.380 nan 8.360 nan 0.000 0.454 1248 S N -0.843 114.886 115.700 0.047 0.000 2.374 1248 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 1248 S C 1.841 176.475 174.600 0.057 0.000 1.037 1248 S CA 1.237 59.460 58.200 0.038 0.000 1.024 1248 S CB -0.320 62.885 63.200 0.008 0.000 0.861 1248 S HN 0.266 nan 8.310 nan 0.000 0.456 1249 L N 0.788 122.054 121.223 0.071 0.000 1.955 1249 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 1249 L C 2.463 179.474 176.870 0.235 0.000 1.072 1249 L CA 1.574 56.449 54.840 0.058 0.000 0.755 1249 L CB -0.871 41.123 42.059 -0.108 0.000 0.888 1249 L HN 0.235 nan 8.230 nan 0.000 0.432 1250 V N -0.631 119.495 119.914 0.353 0.000 2.392 1250 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 1250 V C 2.506 178.734 176.094 0.223 0.000 1.059 1250 V CA 1.579 64.053 62.300 0.291 0.000 1.051 1250 V CB -0.620 31.415 31.823 0.353 0.000 0.658 1250 V HN 0.412 nan 8.190 nan 0.000 0.455 1251 E N 0.573 120.880 120.200 0.178 0.000 2.147 1251 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 1251 E C 2.219 178.894 176.600 0.127 0.000 1.005 1251 E CA 1.581 58.062 56.400 0.134 0.000 0.810 1251 E CB -0.238 29.516 29.700 0.090 0.000 0.736 1251 E HN 0.621 nan 8.360 nan 0.000 0.460 1252 K N -0.503 119.965 120.400 0.113 0.000 2.044 1252 K HA -0.016 4.303 4.320 -0.000 0.000 0.204 1252 K C 2.183 178.863 176.600 0.133 0.000 1.049 1252 K CA 0.998 57.340 56.287 0.091 0.000 0.945 1252 K CB -0.128 32.392 32.500 0.033 0.000 0.724 1252 K HN -0.055 nan 8.250 nan 0.000 0.440 1253 V N 2.302 122.298 119.914 0.137 0.000 2.278 1253 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 1253 V C 2.073 178.309 176.094 0.236 0.000 1.062 1253 V CA 1.906 64.303 62.300 0.162 0.000 1.038 1253 V CB -0.480 31.382 31.823 0.064 0.000 0.646 1253 V HN 0.313 nan 8.190 nan 0.000 0.447 1254 K N -0.437 120.093 120.400 0.217 0.000 2.057 1254 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 1254 K C 2.250 178.953 176.600 0.173 0.000 1.050 1254 K CA 1.576 57.999 56.287 0.227 0.000 0.935 1254 K CB -0.150 32.488 32.500 0.230 0.000 0.715 1254 K HN 0.522 nan 8.250 nan 0.000 0.439 1255 E N 0.670 120.964 120.200 0.156 0.000 2.031 1255 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 1255 E C 1.730 178.415 176.600 0.142 0.000 0.994 1255 E CA 1.294 57.768 56.400 0.124 0.000 0.800 1255 E CB -0.207 29.558 29.700 0.107 0.000 0.752 1255 E HN 0.254 nan 8.360 nan 0.000 0.447 1256 F N 0.727 120.693 119.950 0.027 0.000 2.091 1256 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 1256 F C 1.883 177.687 175.800 0.006 0.000 1.103 1256 F CA 1.622 59.628 58.000 0.010 0.000 1.228 1256 F CB -0.166 38.838 39.000 0.006 0.000 0.984 1256 F HN 0.047 nan 8.300 nan 0.000 0.477 1257 L N -0.045 121.190 121.223 0.021 0.000 2.083 1257 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 1257 L C 2.783 179.588 176.870 -0.108 0.000 1.083 1257 L CA 1.498 56.271 54.840 -0.111 0.000 0.752 1257 L CB -0.814 41.273 42.059 0.046 0.000 0.899 1257 L HN 0.384 nan 8.230 nan 0.000 0.433 1258 S N -1.086 114.600 115.700 -0.024 0.000 2.469 1258 S HA -0.171 4.299 4.470 -0.000 0.000 0.238 1258 S C 1.748 176.314 174.600 -0.056 0.000 0.998 1258 S CA 1.542 59.733 58.200 -0.015 0.000 0.957 1258 S CB -0.504 62.711 63.200 0.024 0.000 0.764 1258 S HN 0.582 nan 8.310 nan 0.000 0.514 1259 T N -0.817 113.671 114.554 -0.111 0.000 3.105 1259 T HA 0.481 4.831 4.350 -0.000 0.000 0.253 1259 T C 0.365 174.973 174.700 -0.154 0.000 1.047 1259 T CA -0.595 61.440 62.100 -0.108 0.000 0.944 1259 T CB -0.350 68.467 68.868 -0.085 0.000 1.016 1259 T HN 0.334 nan 8.240 nan 0.000 0.544 1260 L N 0.000 121.104 121.223 -0.198 0.000 2.949 1260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1260 L CA 0.000 54.720 54.840 -0.201 0.000 0.813 1260 L CB 0.000 41.880 42.059 -0.298 0.000 0.961 1260 L HN 0.000 nan 8.230 nan 0.000 0.502