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 1awv_1_C DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.125 176.094 0.051 0.000 1.182 1002 V CA 0.000 62.323 62.300 0.038 0.000 1.235 1002 V CB 0.000 31.842 31.823 0.031 0.000 1.184 1003 N N 5.871 124.614 118.700 0.071 0.000 2.440 1003 N HA 0.295 5.035 4.740 -0.000 0.000 0.265 1003 N C -2.614 172.933 175.510 0.062 0.000 1.239 1003 N CA -0.767 52.339 53.050 0.094 0.000 0.909 1003 N CB 1.076 39.657 38.487 0.156 0.000 1.066 1003 N HN 0.467 nan 8.380 nan 0.000 0.474 1004 P HA 0.030 nan 4.420 nan 0.000 0.265 1004 P C -0.648 176.676 177.300 0.040 0.000 1.187 1004 P CA 0.384 63.510 63.100 0.044 0.000 0.766 1004 P CB 0.561 32.288 31.700 0.046 0.000 0.820 1005 T N 2.245 116.833 114.554 0.056 0.000 2.809 1005 T HA 0.500 4.850 4.350 -0.000 0.000 0.284 1005 T C -0.129 174.642 174.700 0.118 0.000 0.992 1005 T CA -0.471 61.672 62.100 0.073 0.000 0.957 1005 T CB 0.661 69.568 68.868 0.065 0.000 0.942 1005 T HN 0.237 nan 8.240 nan 0.000 0.439 1006 V N 1.162 121.165 119.914 0.149 0.000 3.158 1006 V HA 1.041 5.160 4.120 -0.000 0.000 0.315 1006 V C -1.045 175.199 176.094 0.251 0.000 1.148 1006 V CA -1.346 61.039 62.300 0.142 0.000 1.042 1006 V CB 1.768 33.631 31.823 0.068 0.000 1.101 1006 V HN 0.837 nan 8.190 nan 0.000 0.448 1007 F N -1.322 118.678 119.950 0.083 0.000 2.711 1007 F HA 0.926 5.453 4.527 -0.000 0.000 0.313 1007 F C -2.119 173.824 175.800 0.237 0.000 1.141 1007 F CA -1.404 56.633 58.000 0.061 0.000 0.941 1007 F CB 1.590 40.611 39.000 0.034 0.000 1.349 1007 F HN 0.461 nan 8.300 nan 0.000 0.464 1008 F N 0.847 121.096 119.950 0.497 0.000 2.556 1008 F HA 0.394 4.921 4.527 -0.000 0.000 0.314 1008 F C -0.764 175.286 175.800 0.416 0.000 1.106 1008 F CA -1.544 56.684 58.000 0.379 0.000 0.911 1008 F CB 1.879 41.140 39.000 0.434 0.000 1.190 1008 F HN 0.458 nan 8.300 nan 0.000 0.448 1009 D N 4.122 124.850 120.400 0.548 0.000 2.412 1009 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 1009 D C -0.089 176.376 176.300 0.274 0.000 1.093 1009 D CA -0.081 54.135 54.000 0.360 0.000 0.850 1009 D CB 1.446 42.432 40.800 0.311 0.000 1.046 1009 D HN 0.107 nan 8.370 nan 0.000 0.507 1010 I N 1.813 122.525 120.570 0.237 0.000 2.474 1010 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 1010 I C 0.667 176.871 176.117 0.146 0.000 1.048 1010 I CA -0.761 60.656 61.300 0.195 0.000 1.383 1010 I CB 0.838 38.932 38.000 0.156 0.000 1.412 1010 I HN 0.234 nan 8.210 nan 0.000 0.531 1011 A N 6.287 129.190 122.820 0.139 0.000 2.371 1011 A HA 0.702 5.021 4.320 -0.000 0.000 0.311 1011 A C -0.903 176.742 177.584 0.101 0.000 1.068 1011 A CA -0.518 51.584 52.037 0.108 0.000 0.744 1011 A CB 1.594 20.650 19.000 0.092 0.000 1.239 1011 A HN 0.378 nan 8.150 nan 0.000 0.435 1012 V N 3.240 123.200 119.914 0.076 0.000 2.294 1012 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 1012 V C 0.178 176.266 176.094 -0.011 0.000 1.027 1012 V CA 0.038 62.356 62.300 0.030 0.000 0.823 1012 V CB 0.304 32.129 31.823 0.003 0.000 1.030 1012 V HN 1.050 nan 8.190 nan 0.000 0.457 1013 D N 4.152 124.548 120.400 -0.006 0.000 3.006 1013 D HA -0.233 4.407 4.640 -0.000 0.000 0.208 1013 D C 1.164 177.467 176.300 0.003 0.000 1.116 1013 D CA 2.153 56.145 54.000 -0.013 0.000 0.998 1013 D CB -0.839 39.934 40.800 -0.045 0.000 1.124 1013 D HN 1.018 nan 8.370 nan 0.000 0.413 1014 G N 0.136 108.947 108.800 0.018 0.000 4.332 1014 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.198 1014 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.198 1014 G C -0.281 174.639 174.900 0.033 0.000 1.460 1014 G CA 0.314 45.429 45.100 0.024 0.000 0.900 1014 G HN 0.469 nan 8.290 nan 0.000 0.325 1015 E N 2.249 122.465 120.200 0.027 0.000 2.452 1015 E HA 0.394 4.744 4.350 -0.000 0.000 0.261 1015 E C -2.662 173.969 176.600 0.051 0.000 0.987 1015 E CA -1.189 55.231 56.400 0.034 0.000 0.926 1015 E CB 0.692 30.408 29.700 0.026 0.000 0.934 1015 E HN 0.172 nan 8.360 nan 0.000 0.452 1016 P HA -0.018 nan 4.420 nan 0.000 0.273 1016 P C -0.194 177.145 177.300 0.065 0.000 1.319 1016 P CA -0.126 63.013 63.100 0.065 0.000 0.885 1016 P CB 0.534 32.268 31.700 0.056 0.000 1.015 1017 L N 3.878 125.150 121.223 0.082 0.000 2.023 1017 L HA 0.270 4.609 4.340 -0.000 0.000 0.205 1017 L C 1.008 177.914 176.870 0.060 0.000 1.073 1017 L CA 2.150 57.041 54.840 0.084 0.000 0.745 1017 L CB -0.703 41.426 42.059 0.116 0.000 0.900 1017 L HN 0.531 nan 8.230 nan 0.000 0.435 1018 G N -1.800 107.038 108.800 0.064 0.000 2.316 1018 G HA2 0.264 4.224 3.960 -0.000 0.000 0.296 1018 G HA3 0.264 4.224 3.960 -0.000 0.000 0.296 1018 G C -1.604 173.335 174.900 0.065 0.000 1.399 1018 G CA -0.621 44.504 45.100 0.042 0.000 0.833 1018 G HN 0.217 nan 8.290 nan 0.000 0.565 1019 R N -1.117 119.403 120.500 0.034 0.000 2.573 1019 R HA 0.771 5.110 4.340 -0.000 0.000 0.272 1019 R C -1.287 175.014 176.300 0.002 0.000 1.009 1019 R CA -0.690 55.444 56.100 0.058 0.000 1.059 1019 R CB 1.869 32.151 30.300 -0.030 0.000 1.112 1019 R HN 0.937 nan 8.270 nan 0.000 0.517 1020 V N 3.637 123.563 119.914 0.020 0.000 2.567 1020 V HA 0.398 4.518 4.120 -0.000 0.000 0.298 1020 V C -1.110 174.740 176.094 -0.408 0.000 1.047 1020 V CA -0.307 61.862 62.300 -0.218 0.000 0.880 1020 V CB 1.809 33.492 31.823 -0.234 0.000 1.009 1020 V HN 0.986 nan 8.190 nan 0.000 0.429 1021 S N 6.423 121.857 115.700 -0.443 0.000 2.608 1021 S HA 0.895 5.365 4.470 -0.000 0.000 0.291 1021 S C -0.891 173.320 174.600 -0.648 0.000 1.146 1021 S CA -0.530 57.463 58.200 -0.344 0.000 1.043 1021 S CB 1.627 64.763 63.200 -0.106 0.000 1.037 1021 S HN 0.593 nan 8.310 nan 0.000 0.520 1022 F N -0.174 119.700 119.950 -0.127 0.000 2.603 1022 F HA 0.561 5.088 4.527 -0.000 0.000 0.317 1022 F C 0.116 175.797 175.800 -0.197 0.000 1.066 1022 F CA -0.895 56.973 58.000 -0.219 0.000 0.941 1022 F CB 1.841 40.628 39.000 -0.354 0.000 1.291 1022 F HN 0.730 nan 8.300 nan 0.000 0.472 1023 E N 2.795 122.954 120.200 -0.068 0.000 2.145 1023 E HA 0.568 4.917 4.350 -0.000 0.000 0.270 1023 E C -1.616 174.715 176.600 -0.449 0.000 0.906 1023 E CA -0.426 55.889 56.400 -0.142 0.000 0.761 1023 E CB 1.086 30.754 29.700 -0.053 0.000 1.116 1023 E HN 0.612 nan 8.360 nan 0.000 0.408 1024 L N 3.582 124.602 121.223 -0.340 0.000 2.375 1024 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 1024 L C -0.474 176.192 176.870 -0.340 0.000 1.058 1024 L CA -1.024 53.544 54.840 -0.453 0.000 0.803 1024 L CB 0.784 42.782 42.059 -0.101 0.000 1.212 1024 L HN 0.613 nan 8.230 nan 0.000 0.451 1025 F N 0.660 120.623 119.950 0.022 0.000 2.387 1025 F HA 0.361 4.888 4.527 -0.001 0.000 0.332 1025 F C 1.122 176.945 175.800 0.039 0.000 1.174 1025 F CA -0.941 57.069 58.000 0.017 0.000 1.257 1025 F CB 0.023 39.020 39.000 -0.006 0.000 1.569 1025 F HN 0.517 nan 8.300 nan 0.000 0.554 1026 A N 0.577 123.497 122.820 0.167 0.000 2.019 1026 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 1026 A C 2.181 179.822 177.584 0.094 0.000 1.164 1026 A CA 1.899 54.001 52.037 0.109 0.000 0.644 1026 A CB -0.441 18.603 19.000 0.075 0.000 0.805 1026 A HN 0.554 nan 8.150 nan 0.000 0.449 1027 D N 1.160 121.622 120.400 0.103 0.000 2.104 1027 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 1027 D C 1.595 177.930 176.300 0.058 0.000 0.994 1027 D CA 1.893 55.934 54.000 0.068 0.000 0.830 1027 D CB -0.554 40.282 40.800 0.060 0.000 0.959 1027 D HN 0.667 nan 8.370 nan 0.000 0.452 1028 K N 0.222 120.668 120.400 0.077 0.000 2.353 1028 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 1028 K C 0.395 177.038 176.600 0.072 0.000 1.031 1028 K CA 0.111 56.430 56.287 0.055 0.000 1.079 1028 K CB 0.990 33.502 32.500 0.021 0.000 0.857 1028 K HN 0.139 nan 8.250 nan 0.000 0.535 1029 V N 0.843 120.821 119.914 0.106 0.000 2.656 1029 V HA 0.183 4.302 4.120 -0.000 0.000 0.312 1029 V C -2.252 173.886 176.094 0.074 0.000 1.181 1029 V CA -1.416 60.943 62.300 0.097 0.000 1.250 1029 V CB 0.789 32.705 31.823 0.155 0.000 1.468 1029 V HN -0.118 nan 8.190 nan 0.000 0.651 1030 P HA -0.291 nan 4.420 nan 0.000 0.219 1030 P C 1.807 179.113 177.300 0.009 0.000 1.159 1030 P CA 2.027 65.143 63.100 0.028 0.000 0.944 1030 P CB 0.326 32.033 31.700 0.011 0.000 0.792 1031 K N -1.314 119.071 120.400 -0.024 0.000 2.026 1031 K HA -0.107 4.212 4.320 -0.000 0.000 0.208 1031 K C 1.939 178.494 176.600 -0.075 0.000 1.048 1031 K CA 2.125 58.353 56.287 -0.099 0.000 0.929 1031 K CB -0.592 31.777 32.500 -0.219 0.000 0.713 1031 K HN 0.112 nan 8.250 nan 0.000 0.439 1032 T N 0.535 115.099 114.554 0.017 0.000 2.821 1032 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 1032 T C 1.853 176.488 174.700 -0.109 0.000 1.046 1032 T CA 1.117 63.220 62.100 0.005 0.000 1.139 1032 T CB -0.190 68.663 68.868 -0.024 0.000 0.871 1032 T HN 0.343 nan 8.240 nan 0.000 0.454 1033 A N 1.737 124.567 122.820 0.017 0.000 1.854 1033 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 1033 A C 2.381 180.009 177.584 0.074 0.000 1.192 1033 A CA 0.995 53.083 52.037 0.085 0.000 0.611 1033 A CB -0.392 18.669 19.000 0.103 0.000 0.832 1033 A HN 0.234 nan 8.150 nan 0.000 0.442 1034 E N 0.138 120.359 120.200 0.034 0.000 2.110 1034 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 1034 E C 1.859 178.439 176.600 -0.034 0.000 0.988 1034 E CA 1.429 57.831 56.400 0.003 0.000 0.804 1034 E CB -0.493 29.204 29.700 -0.004 0.000 0.745 1034 E HN 0.705 nan 8.360 nan 0.000 0.458 1035 N N 0.101 118.786 118.700 -0.024 0.000 2.043 1035 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 1035 N C 1.721 177.238 175.510 0.011 0.000 1.037 1035 N CA 1.388 54.403 53.050 -0.058 0.000 0.851 1035 N CB -0.463 38.051 38.487 0.045 0.000 1.027 1035 N HN 0.096 nan 8.380 nan 0.000 0.422 1036 F N 1.027 120.942 119.950 -0.059 0.000 2.186 1036 F HA 0.076 4.602 4.527 -0.001 0.000 0.299 1036 F C 2.570 178.402 175.800 0.054 0.000 1.090 1036 F CA 0.990 59.024 58.000 0.057 0.000 1.307 1036 F CB -0.239 38.766 39.000 0.008 0.000 1.019 1036 F HN 0.018 nan 8.300 nan 0.000 0.489 1037 R N 0.350 120.926 120.500 0.126 0.000 2.070 1037 R HA -0.147 4.192 4.340 -0.000 0.000 0.232 1037 R C 2.380 178.609 176.300 -0.119 0.000 1.138 1037 R CA 1.446 57.557 56.100 0.018 0.000 0.936 1037 R CB -0.814 29.506 30.300 0.034 0.000 0.839 1037 R HN 0.323 nan 8.270 nan 0.000 0.429 1038 A N 0.858 123.585 122.820 -0.154 0.000 2.024 1038 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 1038 A C 2.164 179.533 177.584 -0.357 0.000 1.164 1038 A CA 1.120 53.010 52.037 -0.244 0.000 0.643 1038 A CB -0.402 18.435 19.000 -0.272 0.000 0.806 1038 A HN 0.368 nan 8.150 nan 0.000 0.451 1039 L N -0.936 120.051 121.223 -0.393 0.000 2.179 1039 L HA -0.064 4.275 4.340 -0.000 0.000 0.208 1039 L C 2.558 179.104 176.870 -0.539 0.000 1.096 1039 L CA 1.113 55.574 54.840 -0.633 0.000 0.779 1039 L CB -0.128 41.407 42.059 -0.874 0.000 0.922 1039 L HN 0.293 nan 8.230 nan 0.000 0.443 1040 S N -1.150 114.373 115.700 -0.295 0.000 2.461 1040 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 1040 S C 1.931 176.426 174.600 -0.174 0.000 1.005 1040 S CA 1.488 59.621 58.200 -0.112 0.000 0.942 1040 S CB -0.096 63.011 63.200 -0.155 0.000 0.776 1040 S HN 0.618 nan 8.310 nan 0.000 0.514 1041 T N -2.298 112.129 114.554 -0.212 0.000 3.040 1041 T HA 0.400 4.750 4.350 -0.000 0.000 0.252 1041 T C 1.546 176.120 174.700 -0.209 0.000 1.064 1041 T CA 0.846 62.834 62.100 -0.187 0.000 1.110 1041 T CB 0.070 68.848 68.868 -0.150 0.000 0.921 1041 T HN 0.489 nan 8.240 nan 0.000 0.480 1042 G N 2.709 111.334 108.800 -0.291 0.000 2.132 1042 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.234 1042 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.234 1042 G C 0.311 175.023 174.900 -0.313 0.000 0.989 1042 G CA 0.239 45.141 45.100 -0.331 0.000 0.676 1042 G HN 0.808 nan 8.290 nan 0.000 0.522 1043 E N -0.354 119.673 120.200 -0.288 0.000 2.335 1043 E HA 0.244 4.593 4.350 -0.000 0.000 0.191 1043 E C 1.150 177.574 176.600 -0.293 0.000 1.150 1043 E CA 0.123 56.379 56.400 -0.240 0.000 1.001 1043 E CB 0.081 29.669 29.700 -0.186 0.000 1.127 1043 E HN 0.225 nan 8.360 nan 0.000 0.462 1044 K N -0.644 119.501 120.400 -0.426 0.000 2.554 1044 K HA 0.175 4.495 4.320 -0.000 0.000 0.211 1044 K C 0.887 177.172 176.600 -0.524 0.000 1.226 1044 K CA 0.459 56.446 56.287 -0.500 0.000 1.025 1044 K CB 1.561 33.642 32.500 -0.699 0.000 1.021 1044 K HN 0.313 nan 8.250 nan 0.000 0.600 1045 G N 1.499 110.042 108.800 -0.429 0.000 2.376 1045 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.208 1045 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.208 1045 G C 0.072 174.854 174.900 -0.197 0.000 1.032 1045 G CA 0.129 45.090 45.100 -0.233 0.000 0.641 1045 G HN 0.231 nan 8.290 nan 0.000 0.503 1046 F N -0.674 119.117 119.950 -0.264 0.000 2.679 1046 F HA 0.950 5.477 4.527 -0.000 0.000 0.341 1046 F C 0.644 176.046 175.800 -0.663 0.000 1.095 1046 F CA -0.493 57.253 58.000 -0.424 0.000 1.004 1046 F CB 1.230 39.988 39.000 -0.404 0.000 1.388 1046 F HN 1.168 nan 8.300 nan 0.000 0.505 1047 G N -0.714 107.598 108.800 -0.813 0.000 2.344 1047 G HA2 0.135 4.094 3.960 -0.000 0.000 0.282 1047 G HA3 0.135 4.094 3.960 -0.000 0.000 0.282 1047 G C -1.365 173.050 174.900 -0.808 0.000 1.281 1047 G CA -0.635 43.879 45.100 -0.976 0.000 0.877 1047 G HN 0.590 nan 8.290 nan 0.000 0.494 1048 Y N 0.659 120.781 120.300 -0.298 0.000 2.561 1048 Y HA 0.260 4.810 4.550 -0.001 0.000 0.291 1048 Y C 1.840 177.645 175.900 -0.158 0.000 1.141 1048 Y CA 0.450 58.453 58.100 -0.162 0.000 1.303 1048 Y CB 0.041 38.363 38.460 -0.230 0.000 1.015 1048 Y HN 0.346 nan 8.280 nan 0.000 0.547 1049 K N 0.518 120.895 120.400 -0.038 0.000 2.436 1049 K HA 0.245 4.564 4.320 -0.000 0.000 0.282 1049 K C 1.185 177.799 176.600 0.023 0.000 1.044 1049 K CA 1.094 57.370 56.287 -0.019 0.000 1.028 1049 K CB -0.259 32.215 32.500 -0.043 0.000 0.919 1049 K HN 0.480 nan 8.250 nan 0.000 0.474 1050 G N 2.305 111.130 108.800 0.041 0.000 2.241 1050 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 1050 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 1050 G C 0.114 175.071 174.900 0.094 0.000 0.998 1050 G CA 0.296 45.432 45.100 0.061 0.000 0.621 1050 G HN 0.865 nan 8.290 nan 0.000 0.519 1051 S N -0.005 115.778 115.700 0.138 0.000 2.608 1051 S HA 0.644 5.113 4.470 -0.000 0.000 0.261 1051 S C 0.919 175.590 174.600 0.118 0.000 1.314 1051 S CA 0.293 58.616 58.200 0.204 0.000 0.992 1051 S CB 1.366 64.732 63.200 0.277 0.000 0.935 1051 S HN 1.651 nan 8.310 nan 0.000 0.564 1052 C N -1.113 118.269 119.300 0.136 0.000 2.967 1052 C HA 0.814 5.274 4.460 -0.000 0.000 0.372 1052 C C -0.660 174.344 174.990 0.024 0.000 1.455 1052 C CA -1.210 57.895 59.018 0.145 0.000 1.638 1052 C CB -0.379 27.465 27.740 0.174 0.000 2.096 1052 C HN 0.748 nan 8.230 nan 0.000 0.466 1053 F N 1.619 121.613 119.950 0.073 0.000 2.300 1053 F HA 0.328 4.855 4.527 -0.000 0.000 0.364 1053 F C 2.023 177.798 175.800 -0.043 0.000 1.090 1053 F CA -0.419 57.563 58.000 -0.029 0.000 1.200 1053 F CB -0.014 38.982 39.000 -0.006 0.000 1.493 1053 F HN 0.752 nan 8.300 nan 0.000 0.518 1054 H N 1.020 120.146 119.070 0.093 0.000 2.489 1054 H HA 0.002 4.558 4.556 -0.000 0.000 0.293 1054 H C 0.518 175.898 175.328 0.085 0.000 1.066 1054 H CA 0.618 56.713 56.048 0.079 0.000 1.305 1054 H CB 0.290 30.074 29.762 0.036 0.000 1.386 1054 H HN 0.398 nan 8.280 nan 0.000 0.551 1055 R N 0.837 121.124 120.500 -0.355 0.000 2.467 1055 R HA 0.456 4.795 4.340 -0.000 0.000 0.299 1055 R C -1.514 174.756 176.300 -0.051 0.000 1.120 1055 R CA -0.359 55.657 56.100 -0.140 0.000 0.940 1055 R CB 0.690 30.894 30.300 -0.160 0.000 1.161 1055 R HN 0.112 nan 8.270 nan 0.000 0.506 1056 I N 6.621 127.216 120.570 0.041 0.000 2.420 1056 I HA 0.337 4.507 4.170 -0.000 0.000 0.282 1056 I C -0.341 175.828 176.117 0.086 0.000 1.019 1056 I CA -0.643 60.696 61.300 0.064 0.000 1.130 1056 I CB 1.797 39.846 38.000 0.082 0.000 1.262 1056 I HN 0.487 nan 8.210 nan 0.000 0.454 1057 I N 8.154 128.789 120.570 0.108 0.000 2.330 1057 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 1057 I C -2.310 173.909 176.117 0.171 0.000 1.025 1057 I CA -2.042 59.359 61.300 0.168 0.000 1.197 1057 I CB 1.134 39.309 38.000 0.292 0.000 1.358 1057 I HN 0.162 nan 8.210 nan 0.000 0.467 1058 P HA -0.029 nan 4.420 nan 0.000 0.260 1058 P C 0.988 178.368 177.300 0.133 0.000 1.172 1058 P CA 1.036 64.194 63.100 0.097 0.000 0.760 1058 P CB 0.560 32.301 31.700 0.069 0.000 0.773 1059 G N 1.958 110.836 108.800 0.130 0.000 2.253 1059 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 1059 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 1059 G C 0.517 175.587 174.900 0.282 0.000 0.998 1059 G CA 0.228 45.424 45.100 0.161 0.000 0.621 1059 G HN 0.495 nan 8.290 nan 0.000 0.524 1060 F N 1.148 121.159 119.950 0.101 0.000 2.478 1060 F HA 0.729 5.256 4.527 -0.001 0.000 0.260 1060 F C 0.895 176.768 175.800 0.122 0.000 0.974 1060 F CA 1.664 59.746 58.000 0.136 0.000 1.075 1060 F CB 0.088 39.167 39.000 0.133 0.000 1.165 1060 F HN 0.471 nan 8.300 nan 0.000 0.692 1061 M N -1.149 118.361 119.600 -0.150 0.000 3.012 1061 M HA 0.446 4.926 4.480 -0.000 0.000 0.272 1061 M C -1.884 174.368 176.300 -0.080 0.000 1.187 1061 M CA -1.208 53.961 55.300 -0.219 0.000 0.813 1061 M CB 1.719 34.032 32.600 -0.479 0.000 1.626 1061 M HN -0.109 nan 8.290 nan 0.000 0.507 1062 C N 1.233 120.546 119.300 0.022 0.000 2.340 1062 C HA 0.797 5.257 4.460 -0.000 0.000 0.323 1062 C C -0.749 174.377 174.990 0.228 0.000 1.260 1062 C CA -0.342 58.743 59.018 0.113 0.000 1.464 1062 C CB 1.200 28.961 27.740 0.034 0.000 2.156 1062 C HN 0.837 nan 8.230 nan 0.000 0.476 1063 Q N 1.878 121.733 119.800 0.091 0.000 2.312 1063 Q HA 0.714 5.054 4.340 -0.000 0.000 0.263 1063 Q C -0.082 175.610 176.000 -0.513 0.000 0.995 1063 Q CA -0.090 55.604 55.803 -0.181 0.000 0.853 1063 Q CB 1.942 30.523 28.738 -0.262 0.000 1.300 1063 Q HN 0.984 nan 8.270 nan 0.000 0.448 1064 G N -0.065 108.170 108.800 -0.941 0.000 2.815 1064 G HA2 0.580 4.540 3.960 -0.000 0.000 0.305 1064 G HA3 0.580 4.540 3.960 -0.000 0.000 0.305 1064 G C 0.106 174.537 174.900 -0.782 0.000 1.277 1064 G CA -0.084 44.391 45.100 -1.043 0.000 0.795 1064 G HN 1.096 nan 8.290 nan 0.000 0.528 1065 G N -0.816 107.778 108.800 -0.343 0.000 2.195 1065 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.224 1065 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.224 1065 G C 0.147 175.188 174.900 0.235 0.000 0.990 1065 G CA 0.668 45.922 45.100 0.257 0.000 0.639 1065 G HN 0.892 nan 8.290 nan 0.000 0.514 1066 D N 1.147 121.559 120.400 0.020 0.000 2.508 1066 D HA 0.423 5.063 4.640 -0.000 0.000 0.224 1066 D C 1.523 177.656 176.300 -0.279 0.000 1.171 1066 D CA -0.694 53.171 54.000 -0.225 0.000 1.006 1066 D CB -0.691 39.913 40.800 -0.327 0.000 1.073 1066 D HN 0.363 nan 8.370 nan 0.000 0.513 1067 F N 0.747 120.603 119.950 -0.156 0.000 2.789 1067 F HA 0.111 4.638 4.527 -0.000 0.000 0.300 1067 F C 1.818 177.374 175.800 -0.406 0.000 1.132 1067 F CA 0.400 58.303 58.000 -0.162 0.000 1.404 1067 F CB -0.547 38.465 39.000 0.020 0.000 1.114 1067 F HN 0.143 nan 8.300 nan 0.000 0.584 1068 T N -2.019 112.121 114.554 -0.691 0.000 2.980 1068 T HA 0.175 4.525 4.350 -0.000 0.000 0.239 1068 T C 1.921 176.326 174.700 -0.492 0.000 1.011 1068 T CA 0.391 62.221 62.100 -0.451 0.000 1.171 1068 T CB -0.198 68.421 68.868 -0.416 0.000 0.873 1068 T HN 0.114 nan 8.240 nan 0.000 0.431 1069 R N 0.009 120.198 120.500 -0.518 0.000 2.156 1069 R HA 0.293 4.633 4.340 -0.000 0.000 0.207 1069 R C 0.478 176.643 176.300 -0.224 0.000 1.040 1069 R CA 0.830 56.757 56.100 -0.289 0.000 1.013 1069 R CB -0.661 29.502 30.300 -0.227 0.000 0.931 1069 R HN 0.778 nan 8.270 nan 0.000 0.465 1070 H N -1.848 117.129 119.070 -0.154 0.000 3.395 1070 H HA -0.165 4.390 4.556 -0.001 0.000 0.222 1070 H C 0.452 175.649 175.328 -0.218 0.000 1.099 1070 H CA 1.082 57.047 56.048 -0.138 0.000 1.182 1070 H CB -1.641 28.094 29.762 -0.044 0.000 1.188 1070 H HN 0.412 nan 8.280 nan 0.000 0.317 1071 N N -0.299 118.257 118.700 -0.240 0.000 2.348 1071 N HA 0.206 4.946 4.740 -0.000 0.000 0.183 1071 N C 1.567 176.821 175.510 -0.426 0.000 1.094 1071 N CA 0.890 53.796 53.050 -0.239 0.000 0.885 1071 N CB 0.691 39.104 38.487 -0.124 0.000 1.065 1071 N HN 0.586 nan 8.380 nan 0.000 0.472 1072 G N -1.469 106.962 108.800 -0.615 0.000 2.143 1072 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.175 1072 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.175 1072 G C 0.401 175.186 174.900 -0.192 0.000 1.004 1072 G CA 0.446 45.267 45.100 -0.464 0.000 0.671 1072 G HN 0.381 nan 8.290 nan 0.000 0.512 1073 T N -0.902 113.527 114.554 -0.208 0.000 2.966 1073 T HA 0.437 4.787 4.350 -0.000 0.000 0.254 1073 T C 1.593 176.190 174.700 -0.170 0.000 0.961 1073 T CA 1.157 63.172 62.100 -0.141 0.000 0.915 1073 T CB 0.670 69.471 68.868 -0.112 0.000 1.186 1073 T HN 0.905 nan 8.240 nan 0.000 0.505 1074 G N 0.114 108.767 108.800 -0.245 0.000 2.641 1074 G HA2 0.597 4.557 3.960 -0.000 0.000 0.239 1074 G HA3 0.597 4.557 3.960 -0.000 0.000 0.239 1074 G C 0.263 174.943 174.900 -0.367 0.000 1.402 1074 G CA 0.024 44.941 45.100 -0.305 0.000 1.046 1074 G HN 0.717 nan 8.290 nan 0.000 0.565 1075 G N -1.323 107.126 108.800 -0.586 0.000 2.699 1075 G HA2 0.416 4.375 3.960 -0.000 0.000 0.686 1075 G HA3 0.416 4.375 3.960 -0.000 0.000 0.686 1075 G C -0.562 174.038 174.900 -0.500 0.000 1.301 1075 G CA 0.187 44.815 45.100 -0.787 0.000 0.816 1075 G HN 1.475 nan 8.290 nan 0.000 0.595 1076 K N -1.514 118.662 120.400 -0.373 0.000 2.625 1076 K HA 0.724 5.043 4.320 -0.000 0.000 0.284 1076 K C 0.106 176.829 176.600 0.204 0.000 0.984 1076 K CA -0.298 55.949 56.287 -0.068 0.000 0.865 1076 K CB 0.973 33.364 32.500 -0.181 0.000 1.468 1076 K HN 1.690 nan 8.250 nan 0.000 0.407 1077 S N 0.324 116.188 115.700 0.273 0.000 2.655 1077 S HA 0.264 4.734 4.470 -0.000 0.000 0.265 1077 S C 1.572 176.299 174.600 0.213 0.000 1.240 1077 S CA -0.529 57.888 58.200 0.362 0.000 0.986 1077 S CB 0.106 63.724 63.200 0.695 0.000 0.985 1077 S HN 0.754 nan 8.310 nan 0.000 0.562 1078 I N -2.412 118.051 120.570 -0.179 0.000 3.291 1078 I HA 0.074 4.244 4.170 -0.000 0.000 0.279 1078 I C 0.879 176.823 176.117 -0.288 0.000 1.294 1078 I CA 0.481 61.646 61.300 -0.226 0.000 1.428 1078 I CB -0.570 37.093 38.000 -0.560 0.000 1.070 1078 I HN 0.582 nan 8.210 nan 0.000 0.478 1079 Y N 1.940 122.296 120.300 0.093 0.000 2.490 1079 Y HA 0.418 4.968 4.550 -0.001 0.000 0.285 1079 Y C 2.110 178.056 175.900 0.077 0.000 1.117 1079 Y CA 0.585 58.715 58.100 0.050 0.000 1.262 1079 Y CB 0.027 38.487 38.460 0.000 0.000 1.043 1079 Y HN 0.330 nan 8.280 nan 0.000 0.553 1080 G N -1.287 107.638 108.800 0.207 0.000 4.455 1080 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.182 1080 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.182 1080 G C 0.740 175.684 174.900 0.074 0.000 1.631 1080 G CA 0.399 45.573 45.100 0.123 0.000 0.878 1080 G HN 0.229 nan 8.290 nan 0.000 0.295 1081 E N -0.231 120.037 120.200 0.113 0.000 3.874 1081 E HA 0.324 4.674 4.350 -0.000 0.000 0.216 1081 E C -0.156 176.520 176.600 0.126 0.000 1.307 1081 E CA 0.553 56.991 56.400 0.063 0.000 1.536 1081 E CB 0.542 30.261 29.700 0.032 0.000 1.996 1081 E HN 0.324 nan 8.360 nan 0.000 0.602 1082 K N -0.129 120.359 120.400 0.146 0.000 2.372 1082 K HA 0.563 4.882 4.320 -0.000 0.000 0.251 1082 K C -0.885 175.871 176.600 0.260 0.000 1.055 1082 K CA -0.743 55.639 56.287 0.158 0.000 0.879 1082 K CB 0.957 33.469 32.500 0.020 0.000 1.384 1082 K HN 0.229 nan 8.250 nan 0.000 0.465 1083 F N -2.107 117.872 119.950 0.048 0.000 2.668 1083 F HA 0.526 5.053 4.527 -0.000 0.000 0.309 1083 F C -0.732 175.054 175.800 -0.024 0.000 1.117 1083 F CA -1.164 56.821 58.000 -0.026 0.000 0.951 1083 F CB 1.132 40.051 39.000 -0.136 0.000 1.323 1083 F HN 0.640 nan 8.300 nan 0.000 0.451 1084 E N 1.061 121.322 120.200 0.101 0.000 2.392 1084 E HA 0.127 4.476 4.350 -0.000 0.000 0.259 1084 E C -0.898 175.705 176.600 0.004 0.000 1.108 1084 E CA -0.251 56.158 56.400 0.015 0.000 0.916 1084 E CB 0.482 30.211 29.700 0.048 0.000 0.989 1084 E HN 0.687 nan 8.360 nan 0.000 0.432 1085 D N 1.015 121.391 120.400 -0.040 0.000 2.368 1085 D HA -0.026 4.614 4.640 -0.000 0.000 0.240 1085 D C 0.562 176.828 176.300 -0.057 0.000 1.169 1085 D CA 0.063 54.007 54.000 -0.093 0.000 0.906 1085 D CB 1.139 41.880 40.800 -0.100 0.000 1.187 1085 D HN 0.675 nan 8.370 nan 0.000 0.435 1086 E N -0.142 119.983 120.200 -0.125 0.000 2.288 1086 E HA -0.047 4.302 4.350 -0.000 0.000 0.200 1086 E C -0.140 176.392 176.600 -0.113 0.000 0.880 1086 E CA 0.148 56.509 56.400 -0.065 0.000 0.971 1086 E CB 0.498 30.192 29.700 -0.011 0.000 0.954 1086 E HN 0.580 nan 8.360 nan 0.000 0.489 1087 N N -2.319 116.218 118.700 -0.270 0.000 3.308 1087 N HA 0.184 4.923 4.740 -0.000 0.000 0.276 1087 N C -1.307 173.902 175.510 -0.503 0.000 1.533 1087 N CA -0.659 52.270 53.050 -0.202 0.000 0.878 1087 N CB 0.201 38.668 38.487 -0.033 0.000 1.566 1087 N HN -0.047 nan 8.380 nan 0.000 0.546 1088 F N -0.479 119.512 119.950 0.067 0.000 2.733 1088 F HA 0.502 5.029 4.527 -0.001 0.000 0.380 1088 F C 0.683 176.519 175.800 0.060 0.000 1.324 1088 F CA -0.583 57.463 58.000 0.076 0.000 1.178 1088 F CB 0.056 39.102 39.000 0.076 0.000 1.093 1088 F HN 0.388 nan 8.300 nan 0.000 0.512 1089 I N -0.313 120.335 120.570 0.130 0.000 2.493 1089 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 1089 I C 0.227 176.377 176.117 0.054 0.000 1.160 1089 I CA 0.986 62.335 61.300 0.081 0.000 1.445 1089 I CB -0.119 37.903 38.000 0.036 0.000 1.086 1089 I HN 0.001 nan 8.210 nan 0.000 0.433 1090 L N 0.024 121.280 121.223 0.055 0.000 2.330 1090 L HA 0.445 4.785 4.340 -0.000 0.000 0.271 1090 L C -0.413 176.488 176.870 0.051 0.000 1.013 1090 L CA -0.330 54.521 54.840 0.019 0.000 0.816 1090 L CB 1.341 43.393 42.059 -0.011 0.000 1.287 1090 L HN -0.162 nan 8.230 nan 0.000 0.435 1091 K N -0.419 120.004 120.400 0.038 0.000 2.318 1091 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 1091 K C -0.917 175.715 176.600 0.053 0.000 0.942 1091 K CA -0.630 55.723 56.287 0.111 0.000 0.808 1091 K CB 0.984 33.556 32.500 0.121 0.000 1.189 1091 K HN 0.331 nan 8.250 nan 0.000 0.428 1092 H N 0.965 120.048 119.070 0.021 0.000 3.792 1092 H HA -0.005 4.551 4.556 -0.000 0.000 0.229 1092 H C 0.541 175.867 175.328 -0.004 0.000 1.632 1092 H CA 0.168 56.209 56.048 -0.013 0.000 1.522 1092 H CB -1.012 28.728 29.762 -0.037 0.000 1.822 1092 H HN 0.640 nan 8.280 nan 0.000 0.672 1093 T N -1.503 113.096 114.554 0.076 0.000 3.113 1093 T HA 0.210 4.560 4.350 -0.000 0.000 0.263 1093 T C 1.169 175.903 174.700 0.057 0.000 1.143 1093 T CA 0.384 62.520 62.100 0.061 0.000 1.090 1093 T CB 0.247 69.135 68.868 0.034 0.000 0.922 1093 T HN 0.651 nan 8.240 nan 0.000 0.521 1094 G N 0.754 109.586 108.800 0.054 0.000 2.324 1094 G HA2 0.423 4.382 3.960 -0.000 0.000 0.293 1094 G HA3 0.423 4.382 3.960 -0.000 0.000 0.293 1094 G C -3.385 171.537 174.900 0.038 0.000 1.297 1094 G CA -1.281 43.850 45.100 0.052 0.000 0.853 1094 G HN -0.040 nan 8.290 nan 0.000 0.535 1095 P HA 0.358 nan 4.420 nan 0.000 0.265 1095 P C 1.048 178.348 177.300 0.001 0.000 1.193 1095 P CA 2.187 65.302 63.100 0.025 0.000 0.765 1095 P CB 0.984 32.698 31.700 0.023 0.000 0.823 1096 G N 2.806 111.603 108.800 -0.006 0.000 2.284 1096 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.216 1096 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.216 1096 G C 0.199 175.068 174.900 -0.053 0.000 1.009 1096 G CA -0.542 44.544 45.100 -0.023 0.000 0.625 1096 G HN 0.467 nan 8.290 nan 0.000 0.501 1097 I N 1.844 122.364 120.570 -0.084 0.000 2.821 1097 I HA 0.157 4.327 4.170 -0.000 0.000 0.294 1097 I C 0.565 176.482 176.117 -0.334 0.000 1.210 1097 I CA 0.094 61.281 61.300 -0.190 0.000 1.430 1097 I CB 0.568 38.465 38.000 -0.172 0.000 1.356 1097 I HN 0.272 nan 8.210 nan 0.000 0.563 1098 L N 7.414 128.311 121.223 -0.544 0.000 2.272 1098 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 1098 L C -0.040 176.175 176.870 -1.091 0.000 1.032 1098 L CA 0.500 54.820 54.840 -0.866 0.000 0.810 1098 L CB 1.358 42.678 42.059 -1.232 0.000 1.205 1098 L HN 0.652 nan 8.230 nan 0.000 0.422 1099 S N 4.895 120.024 115.700 -0.952 0.000 2.632 1099 S HA 0.698 5.168 4.470 -0.000 0.000 0.289 1099 S C -0.726 173.770 174.600 -0.173 0.000 1.115 1099 S CA -0.860 56.946 58.200 -0.658 0.000 0.889 1099 S CB 1.186 63.873 63.200 -0.856 0.000 1.116 1099 S HN 0.563 nan 8.310 nan 0.000 0.486 1100 M N 3.122 122.883 119.600 0.268 0.000 2.146 1100 M HA 0.400 4.879 4.480 -0.000 0.000 0.357 1100 M C 0.403 176.991 176.300 0.480 0.000 1.261 1100 M CA -0.349 55.177 55.300 0.377 0.000 1.106 1100 M CB 0.310 33.053 32.600 0.237 0.000 1.612 1100 M HN 0.785 nan 8.290 nan 0.000 0.470 1101 A N 4.922 128.020 122.820 0.463 0.000 2.322 1101 A HA 0.648 4.967 4.320 -0.000 0.000 0.269 1101 A C 0.095 177.879 177.584 0.334 0.000 1.094 1101 A CA -0.358 51.910 52.037 0.385 0.000 0.807 1101 A CB 0.278 19.433 19.000 0.258 0.000 1.047 1101 A HN 0.941 nan 8.150 nan 0.000 0.487 1102 N N -1.719 117.201 118.700 0.366 0.000 3.046 1102 N HA 0.522 5.262 4.740 -0.000 0.000 0.243 1102 N C -0.906 174.704 175.510 0.167 0.000 1.452 1102 N CA -0.049 53.136 53.050 0.224 0.000 0.882 1102 N CB 1.179 39.777 38.487 0.184 0.000 1.425 1102 N HN 0.719 nan 8.380 nan 0.000 0.517 1103 A N -0.211 122.659 122.820 0.083 0.000 3.159 1103 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 1103 A C 0.808 178.412 177.584 0.032 0.000 1.271 1103 A CA 0.163 52.233 52.037 0.055 0.000 0.998 1103 A CB -1.511 17.507 19.000 0.030 0.000 1.101 1103 A HN 1.782 nan 8.150 nan 0.000 0.610 1104 G N 0.485 109.301 108.800 0.027 0.000 2.612 1104 G HA2 0.001 3.961 3.960 -0.000 0.000 0.686 1104 G HA3 0.001 3.961 3.960 -0.000 0.000 0.686 1104 G C -3.241 171.662 174.900 0.005 0.000 1.274 1104 G CA -0.708 44.392 45.100 0.001 0.000 0.849 1104 G HN 0.270 nan 8.290 nan 0.000 0.595 1105 P HA 0.141 nan 4.420 nan 0.000 0.265 1105 P C 0.238 177.553 177.300 0.025 0.000 1.187 1105 P CA 0.613 63.741 63.100 0.046 0.000 0.766 1105 P CB 0.178 31.917 31.700 0.065 0.000 0.820 1106 N N -0.213 118.495 118.700 0.013 0.000 2.815 1106 N HA -0.115 4.625 4.740 -0.000 0.000 0.248 1106 N C -0.033 175.447 175.510 -0.051 0.000 1.110 1106 N CA 1.503 54.540 53.050 -0.022 0.000 0.699 1106 N CB -2.429 36.064 38.487 0.010 0.000 1.040 1106 N HN 0.664 nan 8.380 nan 0.000 0.555 1107 T N -3.864 110.644 114.554 -0.075 0.000 3.571 1107 T HA 0.176 4.525 4.350 -0.000 0.000 0.292 1107 T C -0.165 174.460 174.700 -0.124 0.000 0.994 1107 T CA -0.623 61.434 62.100 -0.072 0.000 0.996 1107 T CB 0.181 69.036 68.868 -0.021 0.000 1.185 1107 T HN 0.017 nan 8.240 nan 0.000 0.482 1108 N N 1.520 120.034 118.700 -0.311 0.000 2.420 1108 N HA 0.364 5.104 4.740 -0.000 0.000 0.262 1108 N C 0.881 176.186 175.510 -0.342 0.000 1.144 1108 N CA 0.292 53.067 53.050 -0.458 0.000 0.952 1108 N CB 1.746 39.594 38.487 -1.065 0.000 1.081 1108 N HN 0.621 nan 8.380 nan 0.000 0.480 1109 G N 0.929 109.699 108.800 -0.049 0.000 2.583 1109 G HA2 0.018 3.978 3.960 -0.000 0.000 0.214 1109 G HA3 0.018 3.978 3.960 -0.000 0.000 0.214 1109 G C 0.787 175.840 174.900 0.255 0.000 2.072 1109 G CA 0.203 45.365 45.100 0.103 0.000 0.745 1109 G HN 0.545 nan 8.290 nan 0.000 0.762 1110 S N -1.289 114.560 115.700 0.248 0.000 2.648 1110 S HA 0.268 4.737 4.470 -0.000 0.000 0.270 1110 S C 0.573 175.521 174.600 0.580 0.000 1.080 1110 S CA -0.187 58.285 58.200 0.454 0.000 1.159 1110 S CB 0.169 63.637 63.200 0.447 0.000 1.091 1110 S HN 0.369 nan 8.310 nan 0.000 0.605 1111 Q N 1.272 121.266 119.800 0.323 0.000 2.364 1111 Q HA 0.537 4.876 4.340 -0.000 0.000 0.267 1111 Q C -0.715 175.489 176.000 0.340 0.000 0.999 1111 Q CA 0.019 55.960 55.803 0.231 0.000 0.886 1111 Q CB 0.543 29.341 28.738 0.100 0.000 1.243 1111 Q HN 0.654 nan 8.270 nan 0.000 0.415 1112 F N -0.302 119.797 119.950 0.248 0.000 2.715 1112 F HA 0.778 5.305 4.527 -0.000 0.000 0.318 1112 F C -1.487 174.472 175.800 0.265 0.000 1.141 1112 F CA -1.710 56.448 58.000 0.263 0.000 0.950 1112 F CB 1.114 40.290 39.000 0.294 0.000 1.374 1112 F HN 0.419 nan 8.300 nan 0.000 0.477 1113 F N -0.182 119.864 119.950 0.160 0.000 2.619 1113 F HA 0.819 5.346 4.527 -0.000 0.000 0.308 1113 F C -1.953 173.918 175.800 0.119 0.000 1.097 1113 F CA -1.893 56.122 58.000 0.026 0.000 0.953 1113 F CB 1.397 40.295 39.000 -0.171 0.000 1.287 1113 F HN 0.489 nan 8.300 nan 0.000 0.446 1114 I N 2.977 123.680 120.570 0.222 0.000 2.330 1114 I HA 0.339 4.508 4.170 -0.000 0.000 0.289 1114 I C -0.528 175.641 176.117 0.087 0.000 1.001 1114 I CA -0.676 60.687 61.300 0.104 0.000 1.193 1114 I CB 1.230 39.390 38.000 0.267 0.000 1.345 1114 I HN 0.698 nan 8.210 nan 0.000 0.461 1115 C N 3.830 123.143 119.300 0.021 0.000 2.644 1115 C HA 0.224 4.684 4.460 -0.000 0.000 0.417 1115 C C 1.597 176.615 174.990 0.048 0.000 1.304 1115 C CA -0.255 58.799 59.018 0.060 0.000 2.035 1115 C CB 0.003 27.786 27.740 0.073 0.000 2.673 1115 C HN 0.855 nan 8.230 nan 0.000 0.602 1116 T N -1.117 113.476 114.554 0.065 0.000 3.266 1116 T HA 0.603 4.952 4.350 -0.000 0.000 0.278 1116 T C -0.175 174.583 174.700 0.097 0.000 1.010 1116 T CA 0.293 62.431 62.100 0.064 0.000 0.909 1116 T CB -0.038 68.862 68.868 0.053 0.000 1.122 1116 T HN 1.272 nan 8.240 nan 0.000 0.536 1117 A N 0.552 123.441 122.820 0.116 0.000 2.452 1117 A HA 0.610 4.929 4.320 -0.000 0.000 0.294 1117 A C -1.523 176.142 177.584 0.135 0.000 1.010 1117 A CA -1.049 51.072 52.037 0.140 0.000 0.613 1117 A CB 0.628 19.751 19.000 0.206 0.000 1.363 1117 A HN 0.040 nan 8.150 nan 0.000 0.463 1118 K N 1.904 122.389 120.400 0.140 0.000 2.378 1118 K HA 0.356 4.676 4.320 -0.000 0.000 0.288 1118 K C 0.189 176.857 176.600 0.113 0.000 1.057 1118 K CA 0.904 57.265 56.287 0.124 0.000 0.971 1118 K CB 0.038 32.616 32.500 0.130 0.000 0.975 1118 K HN 0.930 nan 8.250 nan 0.000 0.475 1119 T N 1.296 115.813 114.554 -0.061 0.000 3.444 1119 T HA 0.108 4.458 4.350 -0.000 0.000 0.265 1119 T C 0.886 175.217 174.700 -0.615 0.000 1.537 1119 T CA -0.670 61.038 62.100 -0.653 0.000 1.530 1119 T CB 0.244 68.751 68.868 -0.601 0.000 0.958 1119 T HN 0.547 nan 8.240 nan 0.000 0.684 1120 E N 1.345 121.463 120.200 -0.136 0.000 2.265 1120 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 1120 E C 1.331 177.959 176.600 0.046 0.000 0.996 1120 E CA 0.870 57.284 56.400 0.023 0.000 0.832 1120 E CB -0.664 29.124 29.700 0.148 0.000 0.756 1120 E HN 0.975 nan 8.360 nan 0.000 0.491 1121 W N 1.158 122.472 121.300 0.024 0.000 2.595 1121 W HA 0.157 4.817 4.660 -0.001 0.000 0.257 1121 W C 1.647 178.169 176.519 0.005 0.000 1.267 1121 W CA 0.080 57.431 57.345 0.010 0.000 1.300 1121 W CB -0.585 28.873 29.460 -0.004 0.000 1.120 1121 W HN -0.129 nan 8.180 nan 0.000 0.618 1122 L N 1.238 122.168 121.223 -0.488 0.000 2.492 1122 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 1122 L C 0.234 177.030 176.870 -0.124 0.000 1.132 1122 L CA 0.247 54.882 54.840 -0.343 0.000 0.850 1122 L CB -0.981 40.639 42.059 -0.732 0.000 0.966 1122 L HN -0.196 nan 8.230 nan 0.000 0.454 1123 D N 1.401 121.766 120.400 -0.058 0.000 2.472 1123 D HA 0.218 4.857 4.640 -0.000 0.000 0.248 1123 D C 1.309 177.682 176.300 0.122 0.000 1.174 1123 D CA 1.297 55.404 54.000 0.178 0.000 0.883 1123 D CB 0.956 41.850 40.800 0.156 0.000 1.149 1123 D HN 0.286 nan 8.370 nan 0.000 0.488 1124 G N 2.535 111.448 108.800 0.188 0.000 2.225 1124 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.254 1124 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.254 1124 G C 1.125 175.841 174.900 -0.307 0.000 0.988 1124 G CA 0.537 45.498 45.100 -0.233 0.000 0.625 1124 G HN 0.520 nan 8.290 nan 0.000 0.527 1125 K N -0.653 119.782 120.400 0.059 0.000 2.262 1125 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 1125 K C 0.556 177.183 176.600 0.045 0.000 1.058 1125 K CA 0.444 56.717 56.287 -0.023 0.000 0.974 1125 K CB 0.288 32.723 32.500 -0.109 0.000 0.910 1125 K HN 0.504 nan 8.250 nan 0.000 0.484 1126 H N 0.191 119.538 119.070 0.461 0.000 2.622 1126 H HA 0.255 4.811 4.556 -0.001 0.000 0.363 1126 H C -0.860 174.717 175.328 0.415 0.000 1.151 1126 H CA -0.828 55.498 56.048 0.464 0.000 1.184 1126 H CB 2.143 32.247 29.762 0.569 0.000 1.643 1126 H HN -0.237 nan 8.280 nan 0.000 0.531 1127 V N 3.826 123.932 119.914 0.320 0.000 2.405 1127 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 1127 V C 0.457 176.639 176.094 0.147 0.000 1.048 1127 V CA -0.449 61.904 62.300 0.088 0.000 0.966 1127 V CB 0.597 32.393 31.823 -0.044 0.000 1.015 1127 V HN 0.392 nan 8.190 nan 0.000 0.477 1128 V N 7.038 126.963 119.914 0.018 0.000 2.530 1128 V HA 0.251 4.370 4.120 -0.000 0.000 0.282 1128 V C 0.506 176.628 176.094 0.047 0.000 1.048 1128 V CA 0.049 62.263 62.300 -0.144 0.000 0.997 1128 V CB 0.643 32.289 31.823 -0.295 0.000 0.987 1128 V HN 0.924 nan 8.190 nan 0.000 0.477 1129 F N 1.470 121.311 119.950 -0.182 0.000 2.856 1129 F HA 0.820 5.347 4.527 -0.001 0.000 0.338 1129 F C 0.470 175.983 175.800 -0.479 0.000 1.100 1129 F CA -0.115 57.789 58.000 -0.160 0.000 1.150 1129 F CB 0.221 39.123 39.000 -0.165 0.000 1.101 1129 F HN 0.617 nan 8.300 nan 0.000 0.548 1130 G N 1.051 109.209 108.800 -1.070 0.000 2.441 1130 G HA2 0.538 4.498 3.960 -0.000 0.000 0.294 1130 G HA3 0.538 4.498 3.960 -0.000 0.000 0.294 1130 G C -2.175 172.245 174.900 -0.799 0.000 1.393 1130 G CA -0.952 43.349 45.100 -1.331 0.000 0.796 1130 G HN 0.358 nan 8.290 nan 0.000 0.494 1131 K N -0.858 119.210 120.400 -0.553 0.000 2.546 1131 K HA 0.637 4.957 4.320 -0.000 0.000 0.264 1131 K C -1.002 175.548 176.600 -0.083 0.000 0.937 1131 K CA -0.935 55.227 56.287 -0.208 0.000 0.833 1131 K CB 2.294 34.774 32.500 -0.033 0.000 1.378 1131 K HN 0.411 nan 8.250 nan 0.000 0.432 1132 V N 3.393 123.286 119.914 -0.034 0.000 2.557 1132 V HA -0.058 4.061 4.120 -0.000 0.000 0.301 1132 V C 1.323 177.330 176.094 -0.144 0.000 1.026 1132 V CA 0.449 62.657 62.300 -0.153 0.000 1.137 1132 V CB 0.591 32.309 31.823 -0.175 0.000 0.917 1132 V HN 0.827 nan 8.190 nan 0.000 0.484 1133 K N 2.965 123.254 120.400 -0.186 0.000 2.099 1133 K HA 0.173 4.492 4.320 -0.000 0.000 0.203 1133 K C 0.338 176.863 176.600 -0.124 0.000 1.047 1133 K CA 0.831 57.049 56.287 -0.116 0.000 0.963 1133 K CB 0.338 32.780 32.500 -0.098 0.000 0.759 1133 K HN 0.791 nan 8.250 nan 0.000 0.451 1134 E N -2.190 117.904 120.200 -0.178 0.000 2.375 1134 E HA 0.304 4.654 4.350 -0.000 0.000 0.280 1134 E C -0.838 175.647 176.600 -0.191 0.000 0.972 1134 E CA -0.063 56.247 56.400 -0.150 0.000 0.782 1134 E CB 2.195 31.826 29.700 -0.115 0.000 1.229 1134 E HN 0.263 nan 8.360 nan 0.000 0.439 1135 G N 1.295 110.007 108.800 -0.146 0.000 2.154 1135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.186 1135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.186 1135 G C 0.608 175.430 174.900 -0.130 0.000 1.000 1135 G CA 0.267 45.284 45.100 -0.138 0.000 0.664 1135 G HN 0.449 nan 8.290 nan 0.000 0.513 1136 M N 2.148 121.677 119.600 -0.118 0.000 2.267 1136 M HA -0.011 4.469 4.480 -0.000 0.000 0.263 1136 M C 2.396 178.649 176.300 -0.078 0.000 1.063 1136 M CA 2.330 57.574 55.300 -0.094 0.000 1.090 1136 M CB -0.534 32.021 32.600 -0.074 0.000 1.392 1136 M HN 0.531 nan 8.290 nan 0.000 0.422 1137 N N 0.009 118.665 118.700 -0.073 0.000 2.364 1137 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 1137 N C 1.342 176.806 175.510 -0.076 0.000 1.022 1137 N CA 1.389 54.399 53.050 -0.068 0.000 0.883 1137 N CB -0.578 37.876 38.487 -0.055 0.000 0.965 1137 N HN 0.358 nan 8.380 nan 0.000 0.438 1138 I N 0.888 121.414 120.570 -0.073 0.000 2.584 1138 I HA -0.045 4.125 4.170 -0.000 0.000 0.255 1138 I C 2.300 178.366 176.117 -0.085 0.000 1.145 1138 I CA 0.346 61.609 61.300 -0.062 0.000 1.462 1138 I CB -0.837 37.142 38.000 -0.036 0.000 1.102 1138 I HN -0.066 nan 8.210 nan 0.000 0.433 1139 V N 0.940 120.800 119.914 -0.090 0.000 2.283 1139 V HA -0.176 3.943 4.120 -0.000 0.000 0.243 1139 V C 2.321 178.341 176.094 -0.124 0.000 1.039 1139 V CA 1.373 63.612 62.300 -0.101 0.000 1.016 1139 V CB -0.793 30.995 31.823 -0.059 0.000 0.650 1139 V HN 0.319 nan 8.190 nan 0.000 0.449 1140 E N 0.596 120.733 120.200 -0.107 0.000 2.209 1140 E HA -0.186 4.163 4.350 -0.000 0.000 0.196 1140 E C 2.069 178.555 176.600 -0.191 0.000 0.993 1140 E CA 1.311 57.643 56.400 -0.114 0.000 0.819 1140 E CB -0.274 29.377 29.700 -0.083 0.000 0.745 1140 E HN 0.615 nan 8.360 nan 0.000 0.477 1141 A N -0.175 122.510 122.820 -0.225 0.000 2.178 1141 A HA 0.063 4.382 4.320 -0.000 0.000 0.211 1141 A C 1.891 179.092 177.584 -0.637 0.000 1.157 1141 A CA 0.341 52.156 52.037 -0.370 0.000 0.780 1141 A CB 0.024 18.892 19.000 -0.220 0.000 0.828 1141 A HN 0.118 nan 8.150 nan 0.000 0.476 1142 M N -1.327 118.052 119.600 -0.368 0.000 2.429 1142 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 1142 M C 2.096 178.260 176.300 -0.227 0.000 1.120 1142 M CA 1.316 56.468 55.300 -0.246 0.000 1.173 1142 M CB -0.144 32.351 32.600 -0.174 0.000 1.343 1142 M HN 0.656 nan 8.290 nan 0.000 0.464 1143 E N 1.339 121.418 120.200 -0.201 0.000 2.118 1143 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 1143 E C 1.336 177.872 176.600 -0.107 0.000 0.992 1143 E CA 1.216 57.553 56.400 -0.105 0.000 0.804 1143 E CB 0.044 29.700 29.700 -0.073 0.000 0.741 1143 E HN 0.409 nan 8.360 nan 0.000 0.458 1144 R N -0.572 119.768 120.500 -0.266 0.000 2.346 1144 R HA -0.026 4.314 4.340 -0.000 0.000 0.208 1144 R C 0.193 176.442 176.300 -0.086 0.000 1.052 1144 R CA 0.073 56.035 56.100 -0.229 0.000 1.116 1144 R CB 0.043 30.142 30.300 -0.335 0.000 1.003 1144 R HN 0.235 nan 8.270 nan 0.000 0.482 1145 F N -1.336 118.620 119.950 0.011 0.000 2.798 1145 F HA 0.315 4.842 4.527 -0.001 0.000 0.328 1145 F C 1.389 177.204 175.800 0.025 0.000 1.098 1145 F CA -0.930 57.079 58.000 0.015 0.000 1.172 1145 F CB 0.118 39.123 39.000 0.009 0.000 1.072 1145 F HN -0.086 nan 8.300 nan 0.000 0.555 1146 G N -0.396 108.519 108.800 0.192 0.000 2.511 1146 G HA2 0.448 4.408 3.960 -0.000 0.000 0.316 1146 G HA3 0.448 4.408 3.960 -0.000 0.000 0.316 1146 G C -0.188 174.777 174.900 0.109 0.000 1.210 1146 G CA -0.118 45.062 45.100 0.134 0.000 0.969 1146 G HN 0.090 nan 8.290 nan 0.000 0.492 1147 S N -1.811 113.944 115.700 0.092 0.000 2.623 1147 S HA 0.399 4.868 4.470 -0.000 0.000 0.287 1147 S C 1.625 176.270 174.600 0.074 0.000 1.123 1147 S CA -0.746 57.500 58.200 0.077 0.000 1.016 1147 S CB 0.921 64.161 63.200 0.066 0.000 1.233 1147 S HN 0.380 nan 8.310 nan 0.000 0.512 1148 R N 1.986 122.522 120.500 0.060 0.000 2.075 1148 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 1148 R C 1.573 177.907 176.300 0.057 0.000 1.114 1148 R CA 1.342 57.473 56.100 0.052 0.000 0.972 1148 R CB -1.462 28.858 30.300 0.034 0.000 0.869 1148 R HN 0.832 nan 8.270 nan 0.000 0.437 1149 N N -0.209 118.524 118.700 0.055 0.000 2.383 1149 N HA 0.003 4.742 4.740 -0.000 0.000 0.192 1149 N C 0.806 176.362 175.510 0.077 0.000 1.141 1149 N CA 0.853 53.938 53.050 0.058 0.000 0.851 1149 N CB 0.750 39.265 38.487 0.046 0.000 0.976 1149 N HN 0.253 nan 8.380 nan 0.000 0.465 1150 G N 1.211 110.063 108.800 0.087 0.000 2.493 1150 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.206 1150 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.206 1150 G C 0.038 174.989 174.900 0.085 0.000 1.109 1150 G CA 0.003 45.157 45.100 0.090 0.000 0.689 1150 G HN 0.531 nan 8.290 nan 0.000 0.516 1151 K N 2.508 122.956 120.400 0.081 0.000 2.508 1151 K HA 0.151 4.470 4.320 -0.000 0.000 0.262 1151 K C 0.544 177.195 176.600 0.085 0.000 1.016 1151 K CA 1.458 57.792 56.287 0.079 0.000 1.122 1151 K CB -0.151 32.388 32.500 0.064 0.000 0.778 1151 K HN 1.057 nan 8.250 nan 0.000 0.469 1152 T N 1.580 116.187 114.554 0.088 0.000 2.772 1152 T HA 0.350 4.700 4.350 -0.000 0.000 0.288 1152 T C 1.119 175.856 174.700 0.062 0.000 0.994 1152 T CA -0.206 61.949 62.100 0.092 0.000 0.951 1152 T CB 1.444 70.382 68.868 0.116 0.000 0.933 1152 T HN 0.533 nan 8.240 nan 0.000 0.447 1153 S N 3.925 119.655 115.700 0.049 0.000 2.349 1153 S HA -0.024 4.445 4.470 -0.000 0.000 0.216 1153 S C 0.715 175.296 174.600 -0.032 0.000 1.033 1153 S CA 0.437 58.642 58.200 0.009 0.000 1.021 1153 S CB -0.637 62.566 63.200 0.005 0.000 0.968 1153 S HN 0.754 nan 8.310 nan 0.000 0.426 1154 K N 2.038 122.383 120.400 -0.092 0.000 2.218 1154 K HA 0.284 4.603 4.320 -0.000 0.000 0.276 1154 K C -0.222 176.350 176.600 -0.047 0.000 1.022 1154 K CA -0.312 55.880 56.287 -0.159 0.000 0.946 1154 K CB 0.751 32.982 32.500 -0.448 0.000 1.000 1154 K HN 0.247 nan 8.250 nan 0.000 0.468 1155 K N 4.239 124.624 120.400 -0.024 0.000 2.312 1155 K HA 0.117 4.436 4.320 -0.000 0.000 0.287 1155 K C -0.683 175.956 176.600 0.066 0.000 1.062 1155 K CA -0.358 55.950 56.287 0.036 0.000 0.934 1155 K CB 0.446 32.962 32.500 0.026 0.000 1.027 1155 K HN 0.409 nan 8.250 nan 0.000 0.478 1156 I N 4.387 125.038 120.570 0.135 0.000 2.362 1156 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 1156 I C -0.090 176.179 176.117 0.255 0.000 0.994 1156 I CA -0.506 60.905 61.300 0.186 0.000 1.158 1156 I CB 1.062 39.182 38.000 0.201 0.000 1.315 1156 I HN 0.586 nan 8.210 nan 0.000 0.451 1157 T N 6.347 121.029 114.554 0.213 0.000 2.908 1157 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 1157 T C 0.344 175.171 174.700 0.211 0.000 1.034 1157 T CA -0.478 61.744 62.100 0.203 0.000 1.010 1157 T CB 2.336 71.277 68.868 0.121 0.000 1.068 1157 T HN 0.275 nan 8.240 nan 0.000 0.481 1158 I N 2.713 123.375 120.570 0.154 0.000 2.241 1158 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 1158 I C 1.594 177.764 176.117 0.088 0.000 1.145 1158 I CA -0.456 60.895 61.300 0.086 0.000 1.261 1158 I CB 0.534 38.422 38.000 -0.187 0.000 1.475 1158 I HN 0.868 nan 8.210 nan 0.000 0.533 1159 A N 4.319 127.217 122.820 0.130 0.000 1.978 1159 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 1159 A C 0.688 178.340 177.584 0.113 0.000 1.170 1159 A CA 1.585 53.690 52.037 0.113 0.000 0.636 1159 A CB -0.192 18.881 19.000 0.120 0.000 0.810 1159 A HN 0.719 nan 8.150 nan 0.000 0.448 1160 D N -4.044 116.448 120.400 0.153 0.000 2.683 1160 D HA 0.466 5.106 4.640 -0.000 0.000 0.246 1160 D C -1.292 175.101 176.300 0.156 0.000 1.238 1160 D CA 0.165 54.252 54.000 0.146 0.000 0.759 1160 D CB 1.379 42.299 40.800 0.199 0.000 1.349 1160 D HN 0.524 nan 8.370 nan 0.000 0.426 1161 C N 0.897 120.181 119.300 -0.028 0.000 3.239 1161 C HA 1.123 5.583 4.460 -0.000 0.000 0.329 1161 C C 0.122 174.764 174.990 -0.579 0.000 1.252 1161 C CA -0.085 58.742 59.018 -0.318 0.000 1.323 1161 C CB 0.976 28.777 27.740 0.102 0.000 1.663 1161 C HN 0.865 nan 8.230 nan 0.000 0.487 1162 G N 0.452 108.594 108.800 -1.097 0.000 2.489 1162 G HA2 0.571 4.530 3.960 -0.000 0.000 0.305 1162 G HA3 0.571 4.530 3.960 -0.000 0.000 0.305 1162 G C -2.446 172.246 174.900 -0.346 0.000 1.311 1162 G CA -0.437 44.335 45.100 -0.546 0.000 0.813 1162 G HN 1.069 nan 8.290 nan 0.000 0.480 1163 Q N -0.621 119.152 119.800 -0.045 0.000 2.312 1163 Q HA 0.649 4.989 4.340 -0.000 0.000 0.263 1163 Q C -0.261 175.837 176.000 0.164 0.000 0.995 1163 Q CA -0.695 55.148 55.803 0.065 0.000 0.853 1163 Q CB 1.654 30.403 28.738 0.019 0.000 1.300 1163 Q HN 0.415 nan 8.270 nan 0.000 0.448 1164 L N 2.037 123.371 121.223 0.185 0.000 2.731 1164 L HA 0.463 4.803 4.340 -0.000 0.000 0.240 1164 L C 0.346 177.263 176.870 0.078 0.000 1.120 1164 L CA 0.121 55.046 54.840 0.143 0.000 0.913 1164 L CB 0.646 42.791 42.059 0.143 0.000 1.213 1164 L HN 0.711 nan 8.230 nan 0.000 0.515 1165 E N 0.000 120.241 120.200 0.069 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1165 E CB 0.000 29.723 29.700 0.039 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440