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 2oec_1_E DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1004 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1004 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 1005 D N 1.932 122.335 120.400 0.005 0.000 2.162 1005 D HA 0.142 4.796 4.640 0.022 0.000 0.203 1005 D C 0.975 177.294 176.300 0.031 0.000 0.967 1005 D CA 1.685 55.695 54.000 0.017 0.000 0.840 1005 D CB 0.178 40.989 40.800 0.018 0.000 0.972 1005 D HN 0.550 nan 8.370 nan 0.000 0.482 1006 V N -1.544 118.388 119.914 0.030 0.000 2.732 1006 V HA 0.306 4.439 4.120 0.022 0.000 0.310 1006 V C 1.053 177.176 176.094 0.049 0.000 1.053 1006 V CA -0.955 61.379 62.300 0.057 0.000 0.957 1006 V CB 1.570 33.426 31.823 0.054 0.000 1.018 1006 V HN -0.112 nan 8.190 nan 0.000 0.452 1007 F N 1.780 121.679 119.950 -0.085 0.000 2.134 1007 F HA -0.021 4.519 4.527 0.022 0.000 0.299 1007 F C 1.956 177.571 175.800 -0.308 0.000 1.097 1007 F CA 2.492 60.364 58.000 -0.214 0.000 1.264 1007 F CB -0.113 38.716 39.000 -0.285 0.000 1.001 1007 F HN 0.825 nan 8.300 nan 0.000 0.479 1008 H N -1.306 117.723 119.070 -0.069 0.000 2.439 1008 H HA 0.194 4.764 4.556 0.023 0.000 0.299 1008 H C 2.150 177.411 175.328 -0.111 0.000 1.033 1008 H CA 1.117 57.081 56.048 -0.141 0.000 1.348 1008 H CB -0.178 29.506 29.762 -0.131 0.000 1.449 1008 H HN 0.119 nan 8.280 nan 0.000 0.544 1009 L N -0.396 120.825 121.223 -0.003 0.000 2.217 1009 L HA 0.097 4.450 4.340 0.022 0.000 0.211 1009 L C 1.123 178.104 176.870 0.185 0.000 1.107 1009 L CA 0.811 55.690 54.840 0.066 0.000 0.783 1009 L CB -0.462 41.596 42.059 -0.002 0.000 0.919 1009 L HN 0.565 nan 8.230 nan 0.000 0.442 1010 G N 1.325 110.149 108.800 0.040 0.000 2.272 1010 G HA2 -0.265 3.709 3.960 0.022 0.000 0.280 1010 G HA3 -0.265 3.709 3.960 0.022 0.000 0.280 1010 G C -0.181 174.768 174.900 0.082 0.000 1.067 1010 G CA 0.082 45.203 45.100 0.035 0.000 0.902 1010 G HN 0.240 nan 8.290 nan 0.000 0.500 1011 L N -0.249 121.001 121.223 0.045 0.000 2.323 1011 L HA 0.861 5.215 4.340 0.022 0.000 0.265 1011 L C 0.765 177.646 176.870 0.020 0.000 1.012 1011 L CA -0.560 54.301 54.840 0.034 0.000 0.820 1011 L CB 2.422 44.503 42.059 0.037 0.000 1.334 1011 L HN 0.379 nan 8.230 nan 0.000 0.427 1012 T N -3.015 111.547 114.554 0.013 0.000 2.924 1012 T HA 0.300 4.663 4.350 0.022 0.000 0.291 1012 T C 0.520 175.226 174.700 0.010 0.000 1.045 1012 T CA -0.811 61.295 62.100 0.010 0.000 1.015 1012 T CB 2.241 71.112 68.868 0.005 0.000 1.103 1012 T HN 0.490 nan 8.240 nan 0.000 0.496 1013 K N 1.258 121.664 120.400 0.010 0.000 2.127 1013 K HA -0.218 4.115 4.320 0.022 0.000 0.208 1013 K C 1.967 178.569 176.600 0.004 0.000 1.047 1013 K CA 2.057 58.349 56.287 0.009 0.000 0.927 1013 K CB -0.719 31.787 32.500 0.009 0.000 0.716 1013 K HN 0.648 nan 8.250 nan 0.000 0.450 1014 N N 0.698 119.399 118.700 0.001 0.000 2.166 1014 N HA -0.137 4.616 4.740 0.022 0.000 0.186 1014 N C 0.885 176.392 175.510 -0.005 0.000 1.019 1014 N CA 1.653 54.702 53.050 -0.003 0.000 0.856 1014 N CB -0.236 38.248 38.487 -0.004 0.000 0.993 1014 N HN 0.262 nan 8.380 nan 0.000 0.426 1015 D N -0.300 120.097 120.400 -0.006 0.000 2.218 1015 D HA -0.106 4.548 4.640 0.022 0.000 0.204 1015 D C 1.597 177.893 176.300 -0.007 0.000 0.976 1015 D CA 0.585 54.578 54.000 -0.011 0.000 0.853 1015 D CB -0.024 40.769 40.800 -0.011 0.000 0.939 1015 D HN 0.287 nan 8.370 nan 0.000 0.481 1016 L N 0.405 121.627 121.223 -0.002 0.000 2.240 1016 L HA -0.010 4.344 4.340 0.022 0.000 0.211 1016 L C 0.667 177.535 176.870 -0.004 0.000 1.106 1016 L CA 0.603 55.443 54.840 -0.001 0.000 0.793 1016 L CB -0.254 41.804 42.059 -0.002 0.000 0.927 1016 L HN -0.049 nan 8.230 nan 0.000 0.446 1017 Q N -0.340 119.458 119.800 -0.004 0.000 2.470 1017 Q HA -0.233 4.121 4.340 0.022 0.000 0.294 1017 Q C 1.127 177.123 176.000 -0.006 0.000 1.356 1017 Q CA 0.777 56.577 55.803 -0.005 0.000 0.805 1017 Q CB -2.485 26.252 28.738 -0.003 0.000 1.157 1017 Q HN 0.646 nan 8.270 nan 0.000 0.431 1018 G N -1.208 107.587 108.800 -0.007 0.000 2.187 1018 G HA2 -0.288 3.685 3.960 0.022 0.000 0.261 1018 G HA3 -0.288 3.685 3.960 0.022 0.000 0.261 1018 G C 0.435 175.325 174.900 -0.017 0.000 1.000 1018 G CA 0.767 45.861 45.100 -0.010 0.000 0.718 1018 G HN 1.307 nan 8.290 nan 0.000 0.519 1019 A N -0.829 121.980 122.820 -0.019 0.000 2.540 1019 A HA 0.556 4.889 4.320 0.022 0.000 0.239 1019 A C 1.060 178.613 177.584 -0.052 0.000 1.061 1019 A CA 1.369 53.387 52.037 -0.031 0.000 0.758 1019 A CB 0.262 19.246 19.000 -0.027 0.000 0.991 1019 A HN 0.606 nan 8.150 nan 0.000 0.502 1020 Q N 0.789 120.547 119.800 -0.070 0.000 2.185 1020 Q HA 0.323 4.676 4.340 0.022 0.000 0.234 1020 Q C -0.282 175.620 176.000 -0.164 0.000 0.819 1020 Q CA -0.058 55.687 55.803 -0.096 0.000 0.961 1020 Q CB 0.714 29.414 28.738 -0.063 0.000 1.140 1020 Q HN 0.755 nan 8.270 nan 0.000 0.492 1021 L N 0.496 121.627 121.223 -0.153 0.000 2.342 1021 L HA 0.839 5.192 4.340 0.022 0.000 0.271 1021 L C -1.637 175.111 176.870 -0.204 0.000 1.008 1021 L CA -0.686 54.035 54.840 -0.200 0.000 0.818 1021 L CB 1.697 43.685 42.059 -0.119 0.000 1.296 1021 L HN -0.083 nan 8.230 nan 0.000 0.427 1022 A N 5.348 128.003 122.820 -0.274 0.000 2.422 1022 A HA 0.689 5.022 4.320 0.022 0.000 0.302 1022 A C -1.129 176.430 177.584 -0.041 0.000 1.041 1022 A CA -0.513 51.430 52.037 -0.157 0.000 0.708 1022 A CB 1.132 20.007 19.000 -0.207 0.000 1.257 1022 A HN 0.638 nan 8.150 nan 0.000 0.414 1023 I N 2.833 123.412 120.570 0.014 0.000 2.321 1023 I HA 0.378 4.561 4.170 0.022 0.000 0.291 1023 I C -0.233 175.932 176.117 0.079 0.000 0.998 1023 I CA -0.785 60.541 61.300 0.043 0.000 1.227 1023 I CB 1.764 39.776 38.000 0.020 0.000 1.368 1023 I HN 0.455 nan 8.210 nan 0.000 0.466 1024 V N 5.731 125.708 119.914 0.105 0.000 2.250 1024 V HA 0.473 4.606 4.120 0.022 0.000 0.268 1024 V C -2.399 173.743 176.094 0.079 0.000 1.043 1024 V CA -1.853 60.517 62.300 0.118 0.000 0.814 1024 V CB 0.244 32.167 31.823 0.166 0.000 1.072 1024 V HN 0.476 nan 8.190 nan 0.000 0.451 1025 P HA 0.287 nan 4.420 nan 0.000 0.275 1025 P C 0.860 178.184 177.300 0.040 0.000 1.266 1025 P CA 0.356 63.477 63.100 0.036 0.000 0.793 1025 P CB 1.774 33.484 31.700 0.017 0.000 1.074 1026 G N -0.602 108.211 108.800 0.020 0.000 2.490 1026 G HA2 -0.045 3.928 3.960 0.022 0.000 0.211 1026 G HA3 -0.045 3.928 3.960 0.022 0.000 0.211 1026 G C 0.291 175.187 174.900 -0.006 0.000 1.159 1026 G CA 0.335 45.441 45.100 0.011 0.000 0.819 1026 G HN 0.484 nan 8.290 nan 0.000 0.539 1027 D N 0.725 121.117 120.400 -0.012 0.000 2.343 1027 D HA 0.266 4.919 4.640 0.022 0.000 0.255 1027 D C -1.381 174.912 176.300 -0.012 0.000 1.187 1027 D CA -2.297 51.689 54.000 -0.024 0.000 0.875 1027 D CB 1.895 42.678 40.800 -0.029 0.000 1.136 1027 D HN -0.045 nan 8.370 nan 0.000 0.469 1028 P HA -0.117 nan 4.420 nan 0.000 0.219 1028 P C 0.450 177.758 177.300 0.012 0.000 1.146 1028 P CA 1.130 64.239 63.100 0.015 0.000 0.808 1028 P CB 0.261 31.962 31.700 0.001 0.000 0.779 1029 E N -1.146 119.047 120.200 -0.012 0.000 2.435 1029 E HA -0.010 4.353 4.350 0.022 0.000 0.195 1029 E C 1.761 178.328 176.600 -0.055 0.000 1.029 1029 E CA 0.255 56.641 56.400 -0.024 0.000 0.865 1029 E CB -0.129 29.556 29.700 -0.025 0.000 0.833 1029 E HN 0.137 nan 8.360 nan 0.000 0.510 1030 R N 0.407 120.875 120.500 -0.053 0.000 2.276 1030 R HA 0.059 4.413 4.340 0.022 0.000 0.196 1030 R C 2.065 178.298 176.300 -0.112 0.000 0.961 1030 R CA 0.238 56.294 56.100 -0.073 0.000 1.024 1030 R CB -0.177 30.095 30.300 -0.047 0.000 0.940 1030 R HN 0.096 nan 8.270 nan 0.000 0.480 1031 V N 1.139 120.990 119.914 -0.105 0.000 2.261 1031 V HA -0.259 3.875 4.120 0.022 0.000 0.246 1031 V C 2.338 178.179 176.094 -0.422 0.000 1.047 1031 V CA 1.938 64.149 62.300 -0.148 0.000 1.015 1031 V CB -0.430 31.389 31.823 -0.007 0.000 0.642 1031 V HN 0.326 nan 8.190 nan 0.000 0.446 1032 E N -0.080 119.767 120.200 -0.590 0.000 2.086 1032 E HA -0.283 4.081 4.350 0.022 0.000 0.200 1032 E C 2.347 178.552 176.600 -0.658 0.000 1.012 1032 E CA 1.604 57.406 56.400 -0.998 0.000 0.812 1032 E CB -0.011 29.358 29.700 -0.552 0.000 0.743 1032 E HN 0.436 nan 8.360 nan 0.000 0.453 1033 K N 0.240 120.423 120.400 -0.362 0.000 2.002 1033 K HA -0.151 4.182 4.320 0.022 0.000 0.209 1033 K C 2.274 178.748 176.600 -0.210 0.000 1.048 1033 K CA 1.186 57.330 56.287 -0.238 0.000 0.930 1033 K CB -0.633 31.776 32.500 -0.151 0.000 0.714 1033 K HN 0.287 nan 8.250 nan 0.000 0.438 1034 I N 1.390 121.850 120.570 -0.183 0.000 2.194 1034 I HA -0.307 3.876 4.170 0.022 0.000 0.246 1034 I C 2.469 178.505 176.117 -0.136 0.000 1.093 1034 I CA 1.488 62.711 61.300 -0.128 0.000 1.355 1034 I CB -0.425 37.521 38.000 -0.091 0.000 1.046 1034 I HN 0.104 nan 8.210 nan 0.000 0.413 1035 A N 0.435 123.128 122.820 -0.210 0.000 2.015 1035 A HA -0.017 4.316 4.320 0.022 0.000 0.219 1035 A C 2.421 179.924 177.584 -0.136 0.000 1.163 1035 A CA 1.478 53.422 52.037 -0.155 0.000 0.646 1035 A CB -0.639 18.245 19.000 -0.193 0.000 0.806 1035 A HN 0.435 nan 8.150 nan 0.000 0.448 1036 A N -0.695 121.998 122.820 -0.212 0.000 2.209 1036 A HA 0.231 4.565 4.320 0.022 0.000 0.212 1036 A C 1.785 179.320 177.584 -0.082 0.000 1.158 1036 A CA 0.637 52.591 52.037 -0.138 0.000 0.742 1036 A CB -0.435 18.462 19.000 -0.171 0.000 0.790 1036 A HN 0.455 nan 8.150 nan 0.000 0.472 1037 L N -1.157 120.016 121.223 -0.082 0.000 2.554 1037 L HA 0.148 4.502 4.340 0.022 0.000 0.226 1037 L C 0.815 177.661 176.870 -0.039 0.000 1.137 1037 L CA 0.193 54.997 54.840 -0.059 0.000 0.863 1037 L CB -0.215 41.806 42.059 -0.063 0.000 0.985 1037 L HN 0.438 nan 8.230 nan 0.000 0.451 1038 M N -1.779 117.804 119.600 -0.029 0.000 2.819 1038 M HA 0.319 4.812 4.480 0.022 0.000 0.300 1038 M C -0.868 175.434 176.300 0.004 0.000 1.237 1038 M CA -0.954 54.340 55.300 -0.011 0.000 0.813 1038 M CB 1.509 34.106 32.600 -0.004 0.000 1.755 1038 M HN -0.213 nan 8.290 nan 0.000 0.484 1039 D N 1.693 122.099 120.400 0.010 0.000 2.341 1039 D HA 0.126 4.779 4.640 0.022 0.000 0.245 1039 D C -0.177 176.145 176.300 0.035 0.000 1.106 1039 D CA 0.220 54.230 54.000 0.018 0.000 0.905 1039 D CB 0.617 41.424 40.800 0.011 0.000 1.202 1039 D HN 0.363 nan 8.370 nan 0.000 0.426 1040 K N -0.178 120.247 120.400 0.041 0.000 3.148 1040 K HA -0.131 4.203 4.320 0.022 0.000 0.267 1040 K C -2.462 174.196 176.600 0.097 0.000 0.996 1040 K CA 0.106 56.426 56.287 0.056 0.000 0.737 1040 K CB -1.717 30.806 32.500 0.038 0.000 1.308 1040 K HN 0.390 nan 8.250 nan 0.000 0.470 1041 P HA 0.118 nan 4.420 nan 0.000 0.267 1041 P C -0.408 177.099 177.300 0.344 0.000 1.205 1041 P CA -0.181 63.083 63.100 0.274 0.000 0.765 1041 P CB 0.820 32.662 31.700 0.237 0.000 0.828 1042 V N 3.748 123.856 119.914 0.323 0.000 2.668 1042 V HA 0.278 4.411 4.120 0.022 0.000 0.304 1042 V C 0.092 175.859 176.094 -0.544 0.000 1.071 1042 V CA -0.884 61.381 62.300 -0.059 0.000 0.894 1042 V CB 2.106 33.891 31.823 -0.063 0.000 1.008 1042 V HN 0.396 nan 8.190 nan 0.000 0.425 1043 K N 3.254 122.848 120.400 -1.343 0.000 2.322 1043 K HA 0.465 4.798 4.320 0.022 0.000 0.283 1043 K C 0.267 176.426 176.600 -0.735 0.000 1.042 1043 K CA -0.177 55.060 56.287 -1.751 0.000 0.958 1043 K CB 0.840 32.353 32.500 -1.646 0.000 0.984 1043 K HN 0.654 nan 8.250 nan 0.000 0.473 1044 L N 2.440 123.343 121.223 -0.532 0.000 2.349 1044 L HA 0.382 4.736 4.340 0.022 0.000 0.200 1044 L C 0.409 177.164 176.870 -0.190 0.000 1.064 1044 L CA 0.126 54.815 54.840 -0.251 0.000 0.821 1044 L CB 0.395 42.378 42.059 -0.126 0.000 1.027 1044 L HN 0.783 nan 8.230 nan 0.000 0.476 1045 A N -1.151 121.560 122.820 -0.182 0.000 2.544 1045 A HA 0.602 4.935 4.320 0.022 0.000 0.291 1045 A C -1.242 176.252 177.584 -0.150 0.000 1.055 1045 A CA -0.264 51.677 52.037 -0.159 0.000 0.651 1045 A CB 1.509 20.478 19.000 -0.051 0.000 1.296 1045 A HN -0.158 nan 8.150 nan 0.000 0.431 1046 S N 0.460 115.974 115.700 -0.310 0.000 2.680 1046 S HA 0.608 5.091 4.470 0.022 0.000 0.262 1046 S C -1.829 172.523 174.600 -0.413 0.000 1.138 1046 S CA -0.468 57.609 58.200 -0.206 0.000 1.072 1046 S CB 0.253 63.389 63.200 -0.108 0.000 1.097 1046 S HN 0.748 nan 8.310 nan 0.000 0.468 1047 H N 3.519 122.657 119.070 0.114 0.000 2.667 1047 H HA 0.573 5.142 4.556 0.022 0.000 0.353 1047 H C 0.652 176.061 175.328 0.135 0.000 1.072 1047 H CA -0.421 55.693 56.048 0.110 0.000 1.214 1047 H CB 1.570 31.401 29.762 0.115 0.000 1.600 1047 H HN 0.764 nan 8.280 nan 0.000 0.527 1048 R N 0.496 121.092 120.500 0.159 0.000 3.835 1048 R HA -0.215 4.139 4.340 0.022 0.000 0.455 1048 R C 0.960 177.172 176.300 -0.148 0.000 0.241 1048 R CA 1.794 57.898 56.100 0.006 0.000 1.439 1048 R CB -0.794 29.523 30.300 0.028 0.000 0.987 1048 R HN 0.752 nan 8.270 nan 0.000 0.570 1049 E N 1.890 121.814 120.200 -0.460 0.000 2.445 1049 E HA 0.034 4.397 4.350 0.022 0.000 0.189 1049 E C -0.273 176.047 176.600 -0.466 0.000 1.069 1049 E CA 0.581 56.700 56.400 -0.469 0.000 0.871 1049 E CB 0.117 29.511 29.700 -0.509 0.000 0.991 1049 E HN 0.296 nan 8.360 nan 0.000 0.481 1050 F N 1.607 121.599 119.950 0.071 0.000 2.293 1050 F HA 0.324 4.864 4.527 0.021 0.000 0.370 1050 F C 0.175 176.021 175.800 0.076 0.000 1.090 1050 F CA -0.691 57.358 58.000 0.082 0.000 1.133 1050 F CB 1.432 40.498 39.000 0.110 0.000 1.360 1050 F HN -0.334 nan 8.300 nan 0.000 0.489 1051 T N 2.043 116.726 114.554 0.215 0.000 2.771 1051 T HA 0.533 4.896 4.350 0.022 0.000 0.281 1051 T C -0.212 174.637 174.700 0.248 0.000 0.982 1051 T CA -0.781 61.434 62.100 0.193 0.000 0.978 1051 T CB 1.051 70.031 68.868 0.186 0.000 0.930 1051 T HN 0.512 nan 8.240 nan 0.000 0.447 1052 S N 2.226 118.053 115.700 0.211 0.000 2.500 1052 S HA 0.755 5.239 4.470 0.022 0.000 0.301 1052 S C -1.504 173.212 174.600 0.194 0.000 1.092 1052 S CA -1.014 57.314 58.200 0.213 0.000 1.030 1052 S CB 1.131 64.409 63.200 0.130 0.000 1.031 1052 S HN 0.664 nan 8.310 nan 0.000 0.483 1053 W N 1.376 122.689 121.300 0.021 0.000 2.864 1053 W HA 0.638 5.311 4.660 0.022 0.000 0.343 1053 W C 0.258 176.780 176.519 0.006 0.000 1.109 1053 W CA -0.788 56.563 57.345 0.009 0.000 1.192 1053 W CB 1.726 31.189 29.460 0.005 0.000 1.426 1053 W HN 0.694 nan 8.180 nan 0.000 0.529 1054 R N 1.684 122.299 120.500 0.193 0.000 2.668 1054 R HA 0.915 5.268 4.340 0.022 0.000 0.279 1054 R C -0.829 175.565 176.300 0.157 0.000 0.976 1054 R CA -0.333 55.841 56.100 0.124 0.000 0.978 1054 R CB 1.584 31.912 30.300 0.046 0.000 1.133 1054 R HN 0.665 nan 8.270 nan 0.000 0.484 1055 A N 1.995 124.877 122.820 0.102 0.000 2.568 1055 A HA 0.436 4.769 4.320 0.022 0.000 0.291 1055 A C -1.681 175.929 177.584 0.044 0.000 1.159 1055 A CA -0.705 51.383 52.037 0.086 0.000 0.679 1055 A CB 1.765 20.815 19.000 0.084 0.000 1.285 1055 A HN 0.737 nan 8.150 nan 0.000 0.428 1056 E N -0.274 119.946 120.200 0.033 0.000 2.234 1056 E HA 0.579 4.942 4.350 0.022 0.000 0.266 1056 E C -2.188 174.417 176.600 0.008 0.000 0.877 1056 E CA -0.570 55.840 56.400 0.017 0.000 0.758 1056 E CB 1.689 31.399 29.700 0.015 0.000 1.170 1056 E HN 0.501 nan 8.360 nan 0.000 0.415 1057 L N 4.832 126.055 121.223 0.001 0.000 2.372 1057 L HA 0.352 4.705 4.340 0.022 0.000 0.273 1057 L C -1.007 175.859 176.870 -0.007 0.000 0.989 1057 L CA -0.043 54.794 54.840 -0.005 0.000 0.841 1057 L CB 1.293 43.346 42.059 -0.010 0.000 1.225 1057 L HN 0.676 nan 8.230 nan 0.000 0.414 1058 D N 4.414 124.810 120.400 -0.007 0.000 2.751 1058 D HA -0.207 4.446 4.640 0.022 0.000 0.233 1058 D C 1.093 177.390 176.300 -0.005 0.000 1.149 1058 D CA 1.492 55.488 54.000 -0.006 0.000 0.682 1058 D CB -0.976 39.819 40.800 -0.009 0.000 1.068 1058 D HN 1.190 nan 8.370 nan 0.000 0.429 1059 G N -0.848 107.950 108.800 -0.003 0.000 2.143 1059 G HA2 -0.336 3.638 3.960 0.022 0.000 0.248 1059 G HA3 -0.336 3.638 3.960 0.022 0.000 0.248 1059 G C 0.154 175.053 174.900 -0.003 0.000 0.991 1059 G CA 0.531 45.630 45.100 -0.002 0.000 0.689 1059 G HN 0.334 nan 8.290 nan 0.000 0.522 1060 K N 0.420 120.817 120.400 -0.004 0.000 2.323 1060 K HA 0.695 5.028 4.320 0.022 0.000 0.259 1060 K C 0.499 177.096 176.600 -0.005 0.000 0.947 1060 K CA 0.015 56.298 56.287 -0.007 0.000 0.819 1060 K CB 1.803 34.296 32.500 -0.011 0.000 1.109 1060 K HN 0.626 nan 8.250 nan 0.000 0.429 1061 A N 2.668 125.485 122.820 -0.005 0.000 2.540 1061 A HA 0.291 4.624 4.320 0.022 0.000 0.239 1061 A C -0.087 177.492 177.584 -0.008 0.000 1.061 1061 A CA 0.055 52.091 52.037 -0.001 0.000 0.758 1061 A CB 0.194 19.193 19.000 -0.002 0.000 0.991 1061 A HN 0.391 nan 8.150 nan 0.000 0.502 1062 V N 4.022 123.937 119.914 0.001 0.000 2.925 1062 V HA 0.394 4.527 4.120 0.022 0.000 0.311 1062 V C -0.487 175.616 176.094 0.016 0.000 1.104 1062 V CA -0.709 61.587 62.300 -0.007 0.000 0.954 1062 V CB 1.961 33.779 31.823 -0.007 0.000 1.022 1062 V HN 0.765 nan 8.190 nan 0.000 0.427 1063 I N 3.412 123.985 120.570 0.004 0.000 2.525 1063 I HA 0.574 4.757 4.170 0.022 0.000 0.301 1063 I C -0.304 175.848 176.117 0.058 0.000 0.992 1063 I CA -0.588 60.736 61.300 0.040 0.000 1.162 1063 I CB 1.950 39.963 38.000 0.023 0.000 1.332 1063 I HN 0.264 nan 8.210 nan 0.000 0.458 1064 V N 4.508 124.488 119.914 0.111 0.000 2.540 1064 V HA 0.485 4.619 4.120 0.022 0.000 0.302 1064 V C -0.548 175.639 176.094 0.156 0.000 1.035 1064 V CA -0.504 61.861 62.300 0.109 0.000 0.873 1064 V CB 2.159 34.028 31.823 0.078 0.000 0.992 1064 V HN 0.905 nan 8.190 nan 0.000 0.428 1065 C N 4.659 124.045 119.300 0.143 0.000 2.607 1065 C HA 0.639 5.112 4.460 0.022 0.000 0.350 1065 C C 0.447 175.541 174.990 0.175 0.000 1.101 1065 C CA -0.417 58.707 59.018 0.177 0.000 1.282 1065 C CB 0.984 28.829 27.740 0.174 0.000 1.825 1065 C HN 1.086 nan 8.230 nan 0.000 0.460 1066 S N 3.416 119.224 115.700 0.181 0.000 2.585 1066 S HA 0.335 4.818 4.470 0.022 0.000 0.273 1066 S C 0.987 175.717 174.600 0.217 0.000 1.339 1066 S CA 0.472 58.759 58.200 0.145 0.000 1.028 1066 S CB 1.269 64.522 63.200 0.088 0.000 0.906 1066 S HN 1.057 nan 8.310 nan 0.000 0.528 1067 T N -1.296 113.346 114.554 0.147 0.000 3.015 1067 T HA 0.521 4.884 4.350 0.022 0.000 0.250 1067 T C 1.199 175.946 174.700 0.078 0.000 1.057 1067 T CA 0.298 62.508 62.100 0.183 0.000 1.066 1067 T CB -0.908 68.025 68.868 0.108 0.000 0.959 1067 T HN 1.944 nan 8.240 nan 0.000 0.488 1068 G N 1.482 110.266 108.800 -0.026 0.000 2.828 1068 G HA2 -0.123 3.850 3.960 0.022 0.000 0.463 1068 G HA3 -0.123 3.850 3.960 0.022 0.000 0.463 1068 G C -0.595 174.279 174.900 -0.044 0.000 1.394 1068 G CA -0.532 44.511 45.100 -0.096 0.000 0.862 1068 G HN 0.635 nan 8.290 nan 0.000 0.540 1069 I N 2.332 122.868 120.570 -0.056 0.000 2.396 1069 I HA 0.502 4.686 4.170 0.022 0.000 0.289 1069 I C 1.139 177.243 176.117 -0.020 0.000 1.056 1069 I CA 1.379 62.658 61.300 -0.036 0.000 1.365 1069 I CB 0.436 38.406 38.000 -0.050 0.000 1.407 1069 I HN 1.942 nan 8.210 nan 0.000 0.509 1070 G N 4.002 112.799 108.800 -0.005 0.000 2.619 1070 G HA2 -0.074 3.900 3.960 0.022 0.000 0.686 1070 G HA3 -0.074 3.900 3.960 0.022 0.000 0.686 1070 G C 0.498 175.400 174.900 0.004 0.000 1.256 1070 G CA -0.474 44.626 45.100 -0.000 0.000 0.826 1070 G HN 0.864 nan 8.290 nan 0.000 0.619 1071 G N 0.242 109.042 108.800 0.000 0.000 2.421 1071 G HA2 0.092 4.065 3.960 0.022 0.000 0.216 1071 G HA3 0.092 4.065 3.960 0.022 0.000 0.216 1071 G C 0.146 175.049 174.900 0.005 0.000 1.171 1071 G CA 2.123 47.222 45.100 -0.002 0.000 0.775 1071 G HN 0.689 nan 8.290 nan 0.000 0.543 1072 P HA -0.145 nan 4.420 nan 0.000 0.214 1072 P C 2.463 179.787 177.300 0.040 0.000 1.163 1072 P CA 2.526 65.625 63.100 -0.001 0.000 0.889 1072 P CB -0.269 31.424 31.700 -0.011 0.000 0.790 1073 S N -2.354 113.385 115.700 0.065 0.000 2.428 1073 S HA -0.087 4.396 4.470 0.022 0.000 0.230 1073 S C 1.912 176.649 174.600 0.228 0.000 1.014 1073 S CA 1.592 59.899 58.200 0.178 0.000 0.957 1073 S CB -1.844 61.408 63.200 0.087 0.000 0.784 1073 S HN 0.080 nan 8.310 nan 0.000 0.499 1074 T N 3.011 117.629 114.554 0.106 0.000 2.746 1074 T HA -0.097 4.267 4.350 0.022 0.000 0.267 1074 T C 2.315 177.015 174.700 -0.000 0.000 1.039 1074 T CA 1.814 63.951 62.100 0.062 0.000 1.142 1074 T CB -0.676 68.194 68.868 0.004 0.000 0.866 1074 T HN 0.796 nan 8.240 nan 0.000 0.444 1075 S N 1.181 116.882 115.700 0.002 0.000 2.423 1075 S HA -0.006 4.477 4.470 0.022 0.000 0.231 1075 S C 2.068 176.670 174.600 0.004 0.000 1.014 1075 S CA 0.660 58.863 58.200 0.004 0.000 0.965 1075 S CB -0.730 62.567 63.200 0.162 0.000 0.785 1075 S HN 0.504 nan 8.310 nan 0.000 0.495 1076 I N 2.166 122.720 120.570 -0.026 0.000 2.163 1076 I HA -0.099 4.084 4.170 0.022 0.000 0.240 1076 I C 3.138 179.133 176.117 -0.204 0.000 1.081 1076 I CA 1.105 62.320 61.300 -0.141 0.000 1.353 1076 I CB -0.769 37.039 38.000 -0.320 0.000 1.054 1076 I HN 0.423 nan 8.210 nan 0.000 0.407 1077 A N 0.597 123.293 122.820 -0.206 0.000 1.883 1077 A HA -0.167 4.167 4.320 0.022 0.000 0.217 1077 A C 2.435 179.985 177.584 -0.056 0.000 1.186 1077 A CA 1.980 53.907 52.037 -0.183 0.000 0.624 1077 A CB -1.037 17.985 19.000 0.036 0.000 0.822 1077 A HN 0.241 nan 8.150 nan 0.000 0.444 1078 V N 0.172 120.024 119.914 -0.104 0.000 2.295 1078 V HA -0.249 3.884 4.120 0.022 0.000 0.246 1078 V C 2.631 178.661 176.094 -0.108 0.000 1.049 1078 V CA 2.467 64.621 62.300 -0.245 0.000 1.024 1078 V CB -0.818 30.654 31.823 -0.586 0.000 0.648 1078 V HN 0.770 nan 8.190 nan 0.000 0.447 1079 E N 1.068 121.222 120.200 -0.077 0.000 2.038 1079 E HA -0.268 4.095 4.350 0.022 0.000 0.195 1079 E C 2.059 178.688 176.600 0.048 0.000 1.000 1079 E CA 2.155 58.560 56.400 0.008 0.000 0.803 1079 E CB -0.356 29.376 29.700 0.054 0.000 0.750 1079 E HN 0.682 nan 8.360 nan 0.000 0.448 1080 E N -0.285 119.932 120.200 0.029 0.000 2.208 1080 E HA -0.070 4.294 4.350 0.022 0.000 0.193 1080 E C 2.203 178.843 176.600 0.066 0.000 0.988 1080 E CA 0.693 57.119 56.400 0.043 0.000 0.828 1080 E CB -0.054 29.655 29.700 0.016 0.000 0.763 1080 E HN 0.325 nan 8.360 nan 0.000 0.478 1081 L N 0.371 121.657 121.223 0.106 0.000 2.109 1081 L HA -0.088 4.265 4.340 0.022 0.000 0.207 1081 L C 2.529 179.509 176.870 0.183 0.000 1.086 1081 L CA 0.772 55.707 54.840 0.159 0.000 0.760 1081 L CB -0.333 41.891 42.059 0.274 0.000 0.910 1081 L HN 0.141 nan 8.230 nan 0.000 0.437 1082 A N -0.602 122.372 122.820 0.256 0.000 1.930 1082 A HA -0.230 4.103 4.320 0.022 0.000 0.217 1082 A C 2.164 179.817 177.584 0.116 0.000 1.175 1082 A CA 1.276 53.447 52.037 0.224 0.000 0.627 1082 A CB -0.389 18.741 19.000 0.217 0.000 0.815 1082 A HN 0.450 nan 8.150 nan 0.000 0.443 1083 Q N -1.184 118.671 119.800 0.092 0.000 2.226 1083 Q HA -0.101 4.252 4.340 0.022 0.000 0.204 1083 Q C 1.080 177.111 176.000 0.052 0.000 0.975 1083 Q CA 0.926 56.767 55.803 0.064 0.000 0.866 1083 Q CB -0.138 28.635 28.738 0.058 0.000 0.915 1083 Q HN 0.490 nan 8.270 nan 0.000 0.440 1084 L N -1.609 119.646 121.223 0.054 0.000 2.592 1084 L HA 0.166 4.519 4.340 0.022 0.000 0.227 1084 L C 1.298 178.182 176.870 0.024 0.000 1.127 1084 L CA 1.262 56.123 54.840 0.036 0.000 0.884 1084 L CB 0.362 42.441 42.059 0.034 0.000 1.065 1084 L HN 0.320 nan 8.230 nan 0.000 0.457 1085 G N -1.417 107.401 108.800 0.030 0.000 2.229 1085 G HA2 -0.174 3.800 3.960 0.022 0.000 0.189 1085 G HA3 -0.174 3.800 3.960 0.022 0.000 0.189 1085 G C 0.332 175.222 174.900 -0.017 0.000 1.000 1085 G CA -0.490 44.617 45.100 0.012 0.000 0.663 1085 G HN 0.055 nan 8.290 nan 0.000 0.493 1086 I N 1.415 121.964 120.570 -0.035 0.000 2.618 1086 I HA 0.285 4.468 4.170 0.022 0.000 0.284 1086 I C 1.350 177.376 176.117 -0.152 0.000 1.146 1086 I CA 0.299 61.490 61.300 -0.182 0.000 1.425 1086 I CB 0.947 38.740 38.000 -0.345 0.000 1.383 1086 I HN 0.105 nan 8.210 nan 0.000 0.562 1087 R N 2.993 123.373 120.500 -0.199 0.000 2.394 1087 R HA 0.190 4.544 4.340 0.022 0.000 0.220 1087 R C -0.013 176.249 176.300 -0.063 0.000 0.887 1087 R CA 0.257 56.333 56.100 -0.041 0.000 1.034 1087 R CB 0.391 30.690 30.300 -0.002 0.000 1.179 1087 R HN 0.511 nan 8.270 nan 0.000 0.561 1088 T N 1.446 115.819 114.554 -0.302 0.000 2.824 1088 T HA 0.611 4.974 4.350 0.022 0.000 0.282 1088 T C -1.046 173.382 174.700 -0.452 0.000 0.993 1088 T CA -0.245 61.739 62.100 -0.192 0.000 0.967 1088 T CB 1.210 70.013 68.868 -0.108 0.000 0.960 1088 T HN -0.170 nan 8.240 nan 0.000 0.441 1089 F N 2.585 122.533 119.950 -0.003 0.000 2.518 1089 F HA 0.555 5.097 4.527 0.025 0.000 0.323 1089 F C -0.375 175.423 175.800 -0.004 0.000 1.129 1089 F CA -1.053 56.945 58.000 -0.003 0.000 0.920 1089 F CB 1.365 40.359 39.000 -0.011 0.000 1.160 1089 F HN 0.193 nan 8.300 nan 0.000 0.440 1090 L N 4.084 125.389 121.223 0.136 0.000 2.316 1090 L HA 0.544 4.897 4.340 0.022 0.000 0.280 1090 L C -0.139 176.780 176.870 0.081 0.000 1.006 1090 L CA -0.723 54.166 54.840 0.082 0.000 0.836 1090 L CB 1.855 43.934 42.059 0.033 0.000 1.221 1090 L HN 0.606 nan 8.230 nan 0.000 0.418 1091 R N 4.167 124.710 120.500 0.071 0.000 2.308 1091 R HA 0.523 4.877 4.340 0.022 0.000 0.305 1091 R C -0.967 175.354 176.300 0.035 0.000 1.053 1091 R CA -0.407 55.726 56.100 0.055 0.000 0.957 1091 R CB 1.277 31.602 30.300 0.043 0.000 1.022 1091 R HN 0.524 nan 8.270 nan 0.000 0.461 1092 I N 4.137 124.725 120.570 0.030 0.000 2.465 1092 I HA 0.643 4.826 4.170 0.022 0.000 0.291 1092 I C -0.695 175.433 176.117 0.018 0.000 1.014 1092 I CA -0.095 61.218 61.300 0.021 0.000 1.093 1092 I CB 1.435 39.443 38.000 0.014 0.000 1.267 1092 I HN 0.916 nan 8.210 nan 0.000 0.431 1093 G N 4.677 113.488 108.800 0.017 0.000 2.782 1093 G HA2 0.631 4.604 3.960 0.022 0.000 0.304 1093 G HA3 0.631 4.604 3.960 0.022 0.000 0.304 1093 G C -1.108 173.802 174.900 0.018 0.000 1.315 1093 G CA -0.267 44.842 45.100 0.016 0.000 0.791 1093 G HN 0.632 nan 8.290 nan 0.000 0.519 1094 T N -2.787 111.779 114.554 0.020 0.000 2.912 1094 T HA 0.753 5.117 4.350 0.022 0.000 0.288 1094 T C -0.527 174.193 174.700 0.034 0.000 1.030 1094 T CA -0.586 61.528 62.100 0.024 0.000 1.020 1094 T CB 2.119 71.001 68.868 0.022 0.000 1.056 1094 T HN 0.877 nan 8.240 nan 0.000 0.480 1095 T N 0.021 114.595 114.554 0.033 0.000 2.894 1095 T HA 0.667 5.030 4.350 0.022 0.000 0.309 1095 T C -0.390 174.332 174.700 0.036 0.000 1.208 1095 T CA -0.458 61.666 62.100 0.038 0.000 1.016 1095 T CB 1.362 70.244 68.868 0.023 0.000 1.192 1095 T HN 1.148 nan 8.240 nan 0.000 0.491 1096 G N 1.918 110.747 108.800 0.047 0.000 2.377 1096 G HA2 0.615 4.588 3.960 0.022 0.000 0.316 1096 G HA3 0.615 4.588 3.960 0.022 0.000 0.316 1096 G C 0.219 175.131 174.900 0.021 0.000 1.115 1096 G CA -0.155 44.968 45.100 0.038 0.000 0.952 1096 G HN 0.994 nan 8.290 nan 0.000 0.441 1097 A N 2.270 125.079 122.820 -0.020 0.000 2.466 1097 A HA 0.489 4.822 4.320 0.022 0.000 0.238 1097 A C 1.139 178.687 177.584 -0.060 0.000 1.074 1097 A CA -0.007 51.987 52.037 -0.073 0.000 0.774 1097 A CB 0.156 19.085 19.000 -0.119 0.000 1.015 1097 A HN 1.329 nan 8.150 nan 0.000 0.498 1098 I N -2.606 117.904 120.570 -0.100 0.000 4.338 1098 I HA 0.245 4.428 4.170 0.022 0.000 0.329 1098 I C -0.250 175.814 176.117 -0.088 0.000 1.378 1098 I CA -0.360 60.903 61.300 -0.061 0.000 1.170 1098 I CB 0.232 38.197 38.000 -0.058 0.000 1.206 1098 I HN 0.313 nan 8.210 nan 0.000 0.432 1099 Q N 3.160 122.850 119.800 -0.183 0.000 2.278 1099 Q HA 0.372 4.726 4.340 0.022 0.000 0.257 1099 Q C -1.754 174.085 176.000 -0.269 0.000 0.928 1099 Q CA -2.128 53.530 55.803 -0.242 0.000 0.932 1099 Q CB 1.855 30.304 28.738 -0.480 0.000 1.221 1099 Q HN 0.050 nan 8.270 nan 0.000 0.434 1100 P HA -0.212 nan 4.420 nan 0.000 0.217 1100 P C 0.654 177.919 177.300 -0.059 0.000 1.148 1100 P CA 1.682 64.752 63.100 -0.050 0.000 0.828 1100 P CB 0.084 31.799 31.700 0.025 0.000 0.783 1101 H N -1.950 117.089 119.070 -0.053 0.000 2.547 1101 H HA 0.253 4.822 4.556 0.022 0.000 0.266 1101 H C 0.775 176.054 175.328 -0.082 0.000 0.988 1101 H CA -0.220 55.801 56.048 -0.046 0.000 1.147 1101 H CB -1.045 28.698 29.762 -0.033 0.000 1.365 1101 H HN 0.085 nan 8.280 nan 0.000 0.589 1102 I N 2.424 122.697 120.570 -0.494 0.000 2.306 1102 I HA 0.149 4.333 4.170 0.022 0.000 0.288 1102 I C -0.528 175.506 176.117 -0.139 0.000 1.036 1102 I CA -0.453 60.608 61.300 -0.399 0.000 1.221 1102 I CB 0.715 38.351 38.000 -0.607 0.000 1.385 1102 I HN 0.307 nan 8.210 nan 0.000 0.472 1103 N N 4.944 123.636 118.700 -0.012 0.000 2.529 1103 N HA 0.205 4.959 4.740 0.022 0.000 0.278 1103 N C -0.186 175.325 175.510 0.001 0.000 1.146 1103 N CA -0.579 52.472 53.050 0.001 0.000 0.980 1103 N CB 1.843 40.345 38.487 0.026 0.000 1.124 1103 N HN 0.396 nan 8.380 nan 0.000 0.458 1104 V N 1.987 121.898 119.914 -0.005 0.000 2.557 1104 V HA 0.317 4.450 4.120 0.022 0.000 0.301 1104 V C 1.186 177.279 176.094 -0.002 0.000 1.026 1104 V CA 1.338 63.636 62.300 -0.002 0.000 1.137 1104 V CB -0.350 31.474 31.823 0.001 0.000 0.917 1104 V HN 0.973 nan 8.190 nan 0.000 0.484 1105 G N 3.777 112.574 108.800 -0.006 0.000 2.201 1105 G HA2 -0.171 3.802 3.960 0.022 0.000 0.212 1105 G HA3 -0.171 3.802 3.960 0.022 0.000 0.212 1105 G C -0.027 174.846 174.900 -0.044 0.000 0.994 1105 G CA 0.112 45.197 45.100 -0.025 0.000 0.644 1105 G HN 0.821 nan 8.290 nan 0.000 0.508 1106 D N 0.002 120.400 120.400 -0.003 0.000 2.358 1106 D HA 0.523 5.177 4.640 0.022 0.000 0.244 1106 D C 0.335 176.646 176.300 0.018 0.000 1.163 1106 D CA 0.115 54.129 54.000 0.023 0.000 0.945 1106 D CB 1.874 42.768 40.800 0.156 0.000 1.152 1106 D HN 0.118 nan 8.370 nan 0.000 0.451 1107 V N 2.031 121.952 119.914 0.012 0.000 2.448 1107 V HA 0.328 4.462 4.120 0.022 0.000 0.295 1107 V C -0.023 176.100 176.094 0.049 0.000 1.025 1107 V CA -0.696 61.613 62.300 0.015 0.000 0.859 1107 V CB 1.434 33.251 31.823 -0.010 0.000 0.988 1107 V HN 0.253 nan 8.190 nan 0.000 0.431 1108 L N 5.480 126.734 121.223 0.051 0.000 2.296 1108 L HA 0.657 5.010 4.340 0.022 0.000 0.286 1108 L C -0.615 176.275 176.870 0.033 0.000 1.023 1108 L CA -0.799 54.077 54.840 0.060 0.000 0.812 1108 L CB 1.793 43.877 42.059 0.042 0.000 1.223 1108 L HN 0.309 nan 8.230 nan 0.000 0.421 1109 V N 1.827 121.760 119.914 0.032 0.000 2.398 1109 V HA 0.322 4.455 4.120 0.022 0.000 0.286 1109 V C 0.259 176.363 176.094 0.016 0.000 1.026 1109 V CA -0.359 61.950 62.300 0.016 0.000 0.868 1109 V CB 1.803 33.628 31.823 0.003 0.000 0.982 1109 V HN 0.741 nan 8.190 nan 0.000 0.443 1110 T N 3.188 117.747 114.554 0.009 0.000 2.733 1110 T HA 0.208 4.571 4.350 0.022 0.000 0.294 1110 T C 1.262 175.968 174.700 0.009 0.000 0.956 1110 T CA 0.135 62.238 62.100 0.004 0.000 0.987 1110 T CB 1.138 70.004 68.868 -0.004 0.000 0.920 1110 T HN 0.971 nan 8.240 nan 0.000 0.470 1111 T N 0.610 115.172 114.554 0.014 0.000 3.014 1111 T HA 0.485 4.848 4.350 0.022 0.000 0.263 1111 T C 0.702 175.414 174.700 0.019 0.000 1.078 1111 T CA 0.280 62.396 62.100 0.026 0.000 1.135 1111 T CB 0.159 69.048 68.868 0.035 0.000 0.895 1111 T HN 0.755 nan 8.240 nan 0.000 0.480 1112 A N -0.047 122.775 122.820 0.003 0.000 2.583 1112 A HA 0.642 4.976 4.320 0.022 0.000 0.292 1112 A C -1.098 176.469 177.584 -0.029 0.000 1.045 1112 A CA -0.887 51.146 52.037 -0.006 0.000 0.672 1112 A CB 0.967 19.962 19.000 -0.008 0.000 1.283 1112 A HN 0.223 nan 8.150 nan 0.000 0.419 1113 S N -0.205 115.474 115.700 -0.034 0.000 2.513 1113 S HA 0.607 5.091 4.470 0.022 0.000 0.299 1113 S C -0.341 174.205 174.600 -0.090 0.000 1.087 1113 S CA -0.630 57.530 58.200 -0.068 0.000 1.012 1113 S CB 1.713 64.882 63.200 -0.052 0.000 1.044 1113 S HN 0.993 nan 8.310 nan 0.000 0.485 1114 V N 3.317 123.125 119.914 -0.177 0.000 2.521 1114 V HA 0.146 4.279 4.120 0.022 0.000 0.286 1114 V C 0.775 176.778 176.094 -0.152 0.000 1.034 1114 V CA 0.082 62.241 62.300 -0.235 0.000 1.045 1114 V CB -0.154 31.331 31.823 -0.563 0.000 0.974 1114 V HN 0.699 nan 8.190 nan 0.000 0.480 1115 R N 5.433 125.896 120.500 -0.060 0.000 2.891 1115 R HA 0.274 4.628 4.340 0.022 0.000 0.248 1115 R C -0.012 176.317 176.300 0.049 0.000 1.439 1115 R CA -0.146 55.959 56.100 0.008 0.000 1.288 1115 R CB 0.051 30.381 30.300 0.051 0.000 1.212 1115 R HN 0.665 nan 8.270 nan 0.000 0.605 1116 L N 1.779 123.034 121.223 0.053 0.000 2.783 1116 L HA 0.096 4.449 4.340 0.022 0.000 0.236 1116 L C 0.496 177.452 176.870 0.143 0.000 1.225 1116 L CA -0.159 54.781 54.840 0.166 0.000 1.026 1116 L CB -0.600 41.603 42.059 0.240 0.000 1.314 1116 L HN 0.437 nan 8.230 nan 0.000 0.489 1117 D N -1.271 119.187 120.400 0.097 0.000 2.621 1117 D HA 0.328 4.981 4.640 0.022 0.000 0.255 1117 D C 0.739 177.092 176.300 0.088 0.000 1.122 1117 D CA -0.317 53.729 54.000 0.076 0.000 1.096 1117 D CB 1.828 42.655 40.800 0.046 0.000 1.282 1117 D HN -0.082 nan 8.370 nan 0.000 0.619 1118 G N -1.395 107.443 108.800 0.063 0.000 2.728 1118 G HA2 0.264 4.238 3.960 0.022 0.000 0.203 1118 G HA3 0.264 4.238 3.960 0.022 0.000 0.203 1118 G C 1.237 176.157 174.900 0.035 0.000 1.073 1118 G CA 0.587 45.732 45.100 0.075 0.000 0.778 1118 G HN 0.609 nan 8.290 nan 0.000 0.553 1119 A N 1.761 124.553 122.820 -0.046 0.000 1.969 1119 A HA 0.015 4.349 4.320 0.022 0.000 0.218 1119 A C 2.662 180.354 177.584 0.181 0.000 1.169 1119 A CA 2.341 54.312 52.037 -0.109 0.000 0.635 1119 A CB -0.641 18.338 19.000 -0.034 0.000 0.810 1119 A HN 0.736 nan 8.150 nan 0.000 0.445 1120 S N 0.210 116.020 115.700 0.184 0.000 2.400 1120 S HA -0.121 4.362 4.470 0.022 0.000 0.232 1120 S C 1.741 176.499 174.600 0.263 0.000 1.025 1120 S CA 1.492 59.834 58.200 0.236 0.000 0.993 1120 S CB -0.735 62.542 63.200 0.128 0.000 0.808 1120 S HN 0.445 nan 8.310 nan 0.000 0.478 1121 L N 0.452 121.812 121.223 0.228 0.000 2.362 1121 L HA 0.003 4.357 4.340 0.022 0.000 0.219 1121 L C 2.024 178.991 176.870 0.161 0.000 1.134 1121 L CA 0.971 55.923 54.840 0.187 0.000 0.807 1121 L CB -0.589 41.574 42.059 0.173 0.000 0.927 1121 L HN 0.349 nan 8.230 nan 0.000 0.447 1122 H N -1.956 117.083 119.070 -0.050 0.000 2.556 1122 H HA 0.037 4.605 4.556 0.019 0.000 0.268 1122 H C 1.140 176.138 175.328 -0.551 0.000 0.996 1122 H CA 0.740 56.615 56.048 -0.288 0.000 1.157 1122 H CB 0.055 29.585 29.762 -0.387 0.000 1.355 1122 H HN 0.252 nan 8.280 nan 0.000 0.597 1123 F N -1.214 118.754 119.950 0.029 0.000 2.619 1123 F HA 0.558 5.097 4.527 0.019 0.000 0.281 1123 F C 0.955 176.660 175.800 -0.159 0.000 1.065 1123 F CA 0.324 58.281 58.000 -0.071 0.000 1.304 1123 F CB 0.788 39.730 39.000 -0.098 0.000 1.059 1123 F HN 0.029 nan 8.300 nan 0.000 0.648 1124 A N 0.350 123.184 122.820 0.023 0.000 2.594 1124 A HA 0.643 4.976 4.320 0.022 0.000 0.295 1124 A C -2.772 174.830 177.584 0.030 0.000 1.071 1124 A CA -1.489 50.492 52.037 -0.093 0.000 0.685 1124 A CB 0.707 19.457 19.000 -0.417 0.000 1.285 1124 A HN -0.175 nan 8.150 nan 0.000 0.405 1125 P HA 0.110 nan 4.420 nan 0.000 0.272 1125 P C 0.791 178.167 177.300 0.128 0.000 1.240 1125 P CA -0.230 62.918 63.100 0.080 0.000 0.791 1125 P CB 0.462 32.206 31.700 0.074 0.000 0.978 1126 M N 1.242 120.906 119.600 0.106 0.000 2.260 1126 M HA -0.187 4.307 4.480 0.022 0.000 0.261 1126 M C 1.485 177.858 176.300 0.122 0.000 1.066 1126 M CA 1.908 57.275 55.300 0.112 0.000 1.082 1126 M CB -1.260 31.392 32.600 0.086 0.000 1.388 1126 M HN 0.307 nan 8.290 nan 0.000 0.419 1127 E N -0.937 119.335 120.200 0.120 0.000 2.204 1127 E HA -0.080 4.284 4.350 0.022 0.000 0.195 1127 E C 0.222 176.896 176.600 0.123 0.000 0.990 1127 E CA 0.578 57.039 56.400 0.102 0.000 0.821 1127 E CB -0.378 29.374 29.700 0.087 0.000 0.750 1127 E HN 0.481 nan 8.360 nan 0.000 0.477 1128 F N 2.341 122.311 119.950 0.033 0.000 2.495 1128 F HA 0.160 4.696 4.527 0.015 0.000 0.365 1128 F C -2.007 173.809 175.800 0.028 0.000 1.090 1128 F CA -2.860 55.159 58.000 0.032 0.000 1.235 1128 F CB 0.599 39.624 39.000 0.042 0.000 1.119 1128 F HN -0.129 nan 8.300 nan 0.000 0.562 1129 P HA 0.150 nan 4.420 nan 0.000 0.281 1129 P C -1.218 176.125 177.300 0.071 0.000 1.252 1129 P CA -0.353 62.685 63.100 -0.104 0.000 0.778 1129 P CB 1.187 32.747 31.700 -0.233 0.000 0.895 1130 A N 4.151 127.031 122.820 0.100 0.000 3.026 1130 A HA 0.250 4.584 4.320 0.022 0.000 0.272 1130 A C 0.294 177.910 177.584 0.053 0.000 1.782 1130 A CA -0.282 51.818 52.037 0.105 0.000 1.451 1130 A CB -0.921 18.116 19.000 0.061 0.000 1.081 1130 A HN 0.470 nan 8.150 nan 0.000 0.611 1131 V N 1.757 121.705 119.914 0.057 0.000 2.532 1131 V HA 0.714 4.848 4.120 0.022 0.000 0.295 1131 V C 0.589 176.714 176.094 0.052 0.000 1.041 1131 V CA -0.262 62.056 62.300 0.030 0.000 0.926 1131 V CB 1.429 33.248 31.823 -0.007 0.000 0.992 1131 V HN 0.902 nan 8.190 nan 0.000 0.457 1132 A N 4.286 127.134 122.820 0.047 0.000 2.351 1132 A HA 0.400 4.734 4.320 0.022 0.000 0.257 1132 A C 0.076 177.708 177.584 0.080 0.000 1.087 1132 A CA -0.171 51.898 52.037 0.054 0.000 0.798 1132 A CB 0.171 19.195 19.000 0.039 0.000 1.033 1132 A HN 1.052 nan 8.150 nan 0.000 0.488 1133 D N 0.380 120.829 120.400 0.082 0.000 2.443 1133 D HA 0.075 4.729 4.640 0.022 0.000 0.239 1133 D C 0.657 177.031 176.300 0.124 0.000 1.136 1133 D CA 0.066 54.130 54.000 0.108 0.000 0.879 1133 D CB 0.162 41.018 40.800 0.093 0.000 1.195 1133 D HN 0.382 nan 8.370 nan 0.000 0.443 1134 F N 3.859 123.820 119.950 0.019 0.000 2.113 1134 F HA -0.050 4.490 4.527 0.021 0.000 0.297 1134 F C 2.085 177.894 175.800 0.014 0.000 1.103 1134 F CA 1.679 59.687 58.000 0.013 0.000 1.248 1134 F CB -0.572 38.434 39.000 0.009 0.000 0.999 1134 F HN 0.497 nan 8.300 nan 0.000 0.475 1135 A N -0.296 122.518 122.820 -0.011 0.000 1.883 1135 A HA -0.256 4.077 4.320 0.022 0.000 0.217 1135 A C 2.385 179.881 177.584 -0.145 0.000 1.186 1135 A CA 2.017 53.988 52.037 -0.109 0.000 0.624 1135 A CB -1.703 17.306 19.000 0.016 0.000 0.822 1135 A HN 0.585 nan 8.150 nan 0.000 0.444 1136 C N -1.216 118.043 119.300 -0.069 0.000 2.432 1136 C HA -0.079 4.394 4.460 0.022 0.000 0.277 1136 C C 3.041 177.979 174.990 -0.088 0.000 1.249 1136 C CA 1.525 60.512 59.018 -0.053 0.000 1.725 1136 C CB -1.587 26.154 27.740 0.000 0.000 2.028 1136 C HN 0.656 nan 8.230 nan 0.000 0.477 1137 T N 0.481 114.966 114.554 -0.114 0.000 2.821 1137 T HA -0.146 4.218 4.350 0.022 0.000 0.267 1137 T C 1.801 176.384 174.700 -0.195 0.000 1.046 1137 T CA 2.050 64.077 62.100 -0.120 0.000 1.139 1137 T CB -0.479 68.339 68.868 -0.083 0.000 0.871 1137 T HN 0.594 nan 8.240 nan 0.000 0.454 1138 T N 2.057 116.394 114.554 -0.361 0.000 2.708 1138 T HA -0.044 4.320 4.350 0.022 0.000 0.266 1138 T C 2.426 177.010 174.700 -0.193 0.000 1.037 1138 T CA 1.215 63.094 62.100 -0.367 0.000 1.146 1138 T CB -0.580 67.938 68.868 -0.583 0.000 0.865 1138 T HN 0.435 nan 8.240 nan 0.000 0.435 1139 A N 1.230 123.957 122.820 -0.156 0.000 1.908 1139 A HA -0.027 4.307 4.320 0.022 0.000 0.218 1139 A C 2.322 179.866 177.584 -0.067 0.000 1.181 1139 A CA 1.308 53.290 52.037 -0.091 0.000 0.627 1139 A CB -0.903 18.055 19.000 -0.070 0.000 0.818 1139 A HN 0.476 nan 8.150 nan 0.000 0.445 1140 L N -0.661 120.523 121.223 -0.065 0.000 2.017 1140 L HA -0.179 4.174 4.340 0.022 0.000 0.208 1140 L C 2.563 179.410 176.870 -0.039 0.000 1.073 1140 L CA 1.290 56.106 54.840 -0.040 0.000 0.745 1140 L CB -0.723 41.317 42.059 -0.031 0.000 0.894 1140 L HN 0.248 nan 8.230 nan 0.000 0.432 1141 V N -0.084 119.796 119.914 -0.056 0.000 2.287 1141 V HA -0.295 3.839 4.120 0.022 0.000 0.248 1141 V C 2.354 178.424 176.094 -0.041 0.000 1.053 1141 V CA 1.952 64.224 62.300 -0.048 0.000 1.027 1141 V CB -0.511 31.276 31.823 -0.059 0.000 0.646 1141 V HN 0.467 nan 8.190 nan 0.000 0.447 1142 E N -0.153 120.016 120.200 -0.050 0.000 2.204 1142 E HA -0.104 4.259 4.350 0.022 0.000 0.194 1142 E C 2.247 178.831 176.600 -0.026 0.000 0.989 1142 E CA 1.049 57.426 56.400 -0.038 0.000 0.824 1142 E CB -0.224 29.449 29.700 -0.046 0.000 0.756 1142 E HN 0.625 nan 8.360 nan 0.000 0.477 1143 A N 1.422 124.227 122.820 -0.025 0.000 1.874 1143 A HA 0.025 4.358 4.320 0.022 0.000 0.214 1143 A C 2.388 179.972 177.584 0.001 0.000 1.189 1143 A CA 1.280 53.308 52.037 -0.014 0.000 0.615 1143 A CB -0.501 18.490 19.000 -0.015 0.000 0.830 1143 A HN 0.269 nan 8.150 nan 0.000 0.443 1144 A N -0.380 122.442 122.820 0.004 0.000 1.933 1144 A HA -0.164 4.169 4.320 0.022 0.000 0.218 1144 A C 2.138 179.731 177.584 0.014 0.000 1.175 1144 A CA 1.946 53.995 52.037 0.021 0.000 0.628 1144 A CB -0.394 18.609 19.000 0.004 0.000 0.814 1144 A HN 0.508 nan 8.150 nan 0.000 0.444 1145 K N 0.090 120.487 120.400 -0.005 0.000 2.031 1145 K HA -0.109 4.224 4.320 0.022 0.000 0.205 1145 K C 2.293 178.894 176.600 0.001 0.000 1.049 1145 K CA 1.461 57.743 56.287 -0.008 0.000 0.939 1145 K CB -0.164 32.326 32.500 -0.017 0.000 0.717 1145 K HN 0.620 nan 8.250 nan 0.000 0.438 1146 S N 0.333 116.033 115.700 -0.000 0.000 2.507 1146 S HA -0.094 4.390 4.470 0.022 0.000 0.235 1146 S C 1.611 176.216 174.600 0.008 0.000 0.988 1146 S CA 0.721 58.921 58.200 0.000 0.000 0.944 1146 S CB -0.114 63.081 63.200 -0.007 0.000 0.762 1146 S HN 0.359 nan 8.310 nan 0.000 0.526 1147 I N 0.553 121.138 120.570 0.026 0.000 4.018 1147 I HA 0.299 4.482 4.170 0.022 0.000 0.337 1147 I C 1.289 177.470 176.117 0.107 0.000 1.327 1147 I CA 0.389 61.718 61.300 0.049 0.000 1.100 1147 I CB 0.066 38.091 38.000 0.042 0.000 1.025 1147 I HN 0.500 nan 8.210 nan 0.000 0.396 1148 G N 1.874 110.712 108.800 0.063 0.000 2.176 1148 G HA2 -0.261 3.712 3.960 0.022 0.000 0.252 1148 G HA3 -0.261 3.712 3.960 0.022 0.000 0.252 1148 G C 0.341 175.257 174.900 0.026 0.000 1.024 1148 G CA 0.204 45.331 45.100 0.044 0.000 0.755 1148 G HN 0.611 nan 8.290 nan 0.000 0.507 1149 A N 0.205 123.039 122.820 0.024 0.000 2.366 1149 A HA 0.681 5.015 4.320 0.022 0.000 0.272 1149 A C 0.873 178.399 177.584 -0.098 0.000 1.135 1149 A CA 0.677 52.665 52.037 -0.082 0.000 0.804 1149 A CB 0.414 19.384 19.000 -0.050 0.000 1.064 1149 A HN 0.821 nan 8.150 nan 0.000 0.499 1150 T N 3.540 118.014 114.554 -0.132 0.000 2.754 1150 T HA 0.266 4.630 4.350 0.022 0.000 0.282 1150 T C 0.346 174.916 174.700 -0.217 0.000 0.923 1150 T CA 0.752 62.758 62.100 -0.157 0.000 1.164 1150 T CB -0.473 68.319 68.868 -0.127 0.000 0.873 1150 T HN 0.627 nan 8.240 nan 0.000 0.537 1151 T N 4.916 119.322 114.554 -0.246 0.000 2.824 1151 T HA 0.329 4.692 4.350 0.022 0.000 0.280 1151 T C -0.233 174.251 174.700 -0.360 0.000 0.995 1151 T CA -0.719 61.256 62.100 -0.209 0.000 1.009 1151 T CB 0.677 69.485 68.868 -0.100 0.000 0.955 1151 T HN 0.507 nan 8.240 nan 0.000 0.452 1152 H N 1.318 120.394 119.070 0.010 0.000 2.489 1152 H HA 0.512 5.082 4.556 0.023 0.000 0.343 1152 H C -0.927 174.410 175.328 0.015 0.000 1.086 1152 H CA -0.509 55.555 56.048 0.026 0.000 1.198 1152 H CB 1.717 31.501 29.762 0.037 0.000 1.490 1152 H HN 0.265 nan 8.280 nan 0.000 0.504 1153 V N 2.930 122.919 119.914 0.125 0.000 2.376 1153 V HA 0.654 4.787 4.120 0.022 0.000 0.287 1153 V C 0.516 176.651 176.094 0.068 0.000 1.015 1153 V CA -0.246 62.096 62.300 0.070 0.000 0.834 1153 V CB 1.234 33.081 31.823 0.040 0.000 1.001 1153 V HN 1.070 nan 8.190 nan 0.000 0.428 1154 G N 3.475 112.304 108.800 0.048 0.000 2.474 1154 G HA2 0.458 4.432 3.960 0.022 0.000 0.234 1154 G HA3 0.458 4.432 3.960 0.022 0.000 0.234 1154 G C -1.379 173.525 174.900 0.007 0.000 1.204 1154 G CA -0.373 44.746 45.100 0.033 0.000 0.939 1154 G HN 0.436 nan 8.290 nan 0.000 0.491 1155 V N 0.858 120.766 119.914 -0.010 0.000 2.567 1155 V HA 0.663 4.796 4.120 0.022 0.000 0.289 1155 V C 0.105 176.151 176.094 -0.081 0.000 1.049 1155 V CA -0.159 62.116 62.300 -0.042 0.000 0.969 1155 V CB 1.371 33.168 31.823 -0.044 0.000 0.995 1155 V HN 0.717 nan 8.190 nan 0.000 0.471 1156 T N 3.481 117.973 114.554 -0.104 0.000 2.841 1156 T HA 0.629 4.993 4.350 0.022 0.000 0.283 1156 T C -0.076 174.497 174.700 -0.212 0.000 1.000 1156 T CA -0.284 61.732 62.100 -0.140 0.000 0.977 1156 T CB 1.606 70.424 68.868 -0.083 0.000 0.979 1156 T HN 0.910 nan 8.240 nan 0.000 0.446 1157 A N 2.503 125.132 122.820 -0.318 0.000 2.302 1157 A HA 0.594 4.928 4.320 0.022 0.000 0.295 1157 A C 0.444 177.942 177.584 -0.144 0.000 1.235 1157 A CA -0.400 51.396 52.037 -0.401 0.000 0.876 1157 A CB 0.233 18.787 19.000 -0.744 0.000 1.133 1157 A HN 0.633 nan 8.150 nan 0.000 0.533 1158 S N 2.272 117.910 115.700 -0.104 0.000 2.438 1158 S HA 0.538 5.021 4.470 0.022 0.000 0.316 1158 S C -0.056 174.552 174.600 0.013 0.000 1.084 1158 S CA -0.323 57.865 58.200 -0.020 0.000 1.107 1158 S CB 0.460 63.645 63.200 -0.026 0.000 0.981 1158 S HN 0.920 nan 8.310 nan 0.000 0.466 1159 S N 3.196 118.914 115.700 0.030 0.000 2.501 1159 S HA 0.384 4.867 4.470 0.022 0.000 0.301 1159 S C 0.333 174.926 174.600 -0.012 0.000 1.096 1159 S CA -0.646 57.559 58.200 0.008 0.000 1.063 1159 S CB 1.280 64.446 63.200 -0.056 0.000 1.042 1159 S HN 0.742 nan 8.310 nan 0.000 0.494 1160 D N 1.757 122.151 120.400 -0.010 0.000 2.347 1160 D HA 0.102 4.756 4.640 0.022 0.000 0.215 1160 D C 0.808 177.093 176.300 -0.024 0.000 0.976 1160 D CA 0.878 54.875 54.000 -0.005 0.000 0.884 1160 D CB 0.221 41.033 40.800 0.019 0.000 0.915 1160 D HN 0.710 nan 8.370 nan 0.000 0.526 1161 T N -3.811 110.697 114.554 -0.077 0.000 2.924 1161 T HA 0.309 4.673 4.350 0.022 0.000 0.291 1161 T C 0.534 175.176 174.700 -0.097 0.000 1.045 1161 T CA -0.897 61.166 62.100 -0.062 0.000 1.015 1161 T CB 1.335 70.149 68.868 -0.090 0.000 1.103 1161 T HN -0.099 nan 8.240 nan 0.000 0.496 1162 F N -0.141 119.671 119.950 -0.231 0.000 2.387 1162 F HA 0.207 4.748 4.527 0.022 0.000 0.294 1162 F C 1.068 176.549 175.800 -0.533 0.000 1.093 1162 F CA 0.619 58.371 58.000 -0.414 0.000 1.420 1162 F CB 0.009 38.692 39.000 -0.528 0.000 1.086 1162 F HN 0.678 nan 8.300 nan 0.000 0.531 1163 Y N 0.779 121.009 120.300 -0.117 0.000 2.344 1163 Y HA 0.134 4.696 4.550 0.021 0.000 0.261 1163 Y C -0.450 175.257 175.900 -0.321 0.000 1.080 1163 Y CA 0.471 58.454 58.100 -0.196 0.000 1.151 1163 Y CB -1.905 36.536 38.460 -0.031 0.000 1.059 1163 Y HN -0.208 nan 8.280 nan 0.000 0.490 1164 P HA -0.118 nan 4.420 nan 0.000 0.216 1164 P C 1.505 178.498 177.300 -0.513 0.000 1.153 1164 P CA 2.242 65.180 63.100 -0.270 0.000 0.848 1164 P CB -0.246 31.342 31.700 -0.186 0.000 0.787 1165 G N 0.023 108.415 108.800 -0.680 0.000 2.470 1165 G HA2 -0.207 3.766 3.960 0.022 0.000 0.220 1165 G HA3 -0.207 3.766 3.960 0.022 0.000 0.220 1165 G C 1.325 175.853 174.900 -0.620 0.000 1.121 1165 G CA 0.332 44.791 45.100 -1.069 0.000 0.766 1165 G HN 0.397 nan 8.290 nan 0.000 0.553 1166 Q N -0.502 118.908 119.800 -0.651 0.000 2.188 1166 Q HA 0.223 4.576 4.340 0.022 0.000 0.212 1166 Q C -0.079 175.605 176.000 -0.527 0.000 0.846 1166 Q CA -0.271 54.928 55.803 -1.005 0.000 0.989 1166 Q CB 0.495 28.429 28.738 -1.340 0.000 1.114 1166 Q HN 0.590 nan 8.270 nan 0.000 0.488 1167 E N 1.842 121.857 120.200 -0.308 0.000 2.210 1167 E HA -0.233 4.131 4.350 0.022 0.000 0.201 1167 E C -0.993 175.451 176.600 -0.260 0.000 1.339 1167 E CA 0.163 56.423 56.400 -0.234 0.000 0.699 1167 E CB -0.324 29.389 29.700 0.022 0.000 1.126 1167 E HN 0.336 nan 8.360 nan 0.000 0.355 1168 R N 0.533 120.855 120.500 -0.297 0.000 2.265 1168 R HA 0.229 4.583 4.340 0.022 0.000 0.319 1168 R C 0.142 176.341 176.300 -0.168 0.000 1.006 1168 R CA -0.289 55.734 56.100 -0.128 0.000 0.880 1168 R CB 0.577 30.852 30.300 -0.043 0.000 1.077 1168 R HN 0.231 nan 8.270 nan 0.000 0.454 1169 Y N -0.517 119.805 120.300 0.035 0.000 2.442 1169 Y HA 0.048 4.612 4.550 0.023 0.000 0.250 1169 Y C 0.752 176.664 175.900 0.021 0.000 1.113 1169 Y CA -0.107 58.007 58.100 0.023 0.000 1.273 1169 Y CB 0.588 39.056 38.460 0.013 0.000 1.138 1169 Y HN 0.484 nan 8.280 nan 0.000 0.522 1170 D N 1.691 122.192 120.400 0.169 0.000 2.671 1170 D HA 0.067 4.721 4.640 0.022 0.000 0.228 1170 D C 0.065 176.401 176.300 0.059 0.000 1.102 1170 D CA 0.327 54.396 54.000 0.115 0.000 1.044 1170 D CB -0.243 40.633 40.800 0.128 0.000 1.113 1170 D HN 0.278 nan 8.370 nan 0.000 0.480 1171 T N -2.677 111.884 114.554 0.011 0.000 2.831 1171 T HA 0.143 4.506 4.350 0.022 0.000 0.287 1171 T C 1.045 175.733 174.700 -0.021 0.000 1.070 1171 T CA -0.832 61.224 62.100 -0.073 0.000 1.010 1171 T CB 0.664 69.454 68.868 -0.129 0.000 1.264 1171 T HN 0.060 nan 8.240 nan 0.000 0.532 1172 Y N 1.591 121.816 120.300 -0.125 0.000 2.114 1172 Y HA -0.146 4.417 4.550 0.021 0.000 0.282 1172 Y C 2.657 178.531 175.900 -0.044 0.000 1.165 1172 Y CA 2.738 60.792 58.100 -0.077 0.000 1.148 1172 Y CB -0.593 37.815 38.460 -0.086 0.000 0.972 1172 Y HN 0.742 nan 8.280 nan 0.000 0.504 1173 S N -1.187 114.356 115.700 -0.262 0.000 2.421 1173 S HA 0.196 4.679 4.470 0.022 0.000 0.224 1173 S C 1.958 176.465 174.600 -0.155 0.000 1.035 1173 S CA 0.707 58.715 58.200 -0.321 0.000 0.953 1173 S CB -0.549 62.584 63.200 -0.111 0.000 0.810 1173 S HN 1.108 nan 8.310 nan 0.000 0.497 1174 G N 1.959 110.723 108.800 -0.061 0.000 2.162 1174 G HA2 -0.315 3.658 3.960 0.022 0.000 0.260 1174 G HA3 -0.315 3.658 3.960 0.022 0.000 0.260 1174 G C 0.048 175.019 174.900 0.119 0.000 0.976 1174 G CA 0.421 45.542 45.100 0.035 0.000 0.655 1174 G HN 1.027 nan 8.290 nan 0.000 0.533 1175 R N -0.953 119.580 120.500 0.054 0.000 2.711 1175 R HA 0.804 5.157 4.340 0.022 0.000 0.284 1175 R C -0.143 176.159 176.300 0.003 0.000 0.968 1175 R CA -0.465 55.688 56.100 0.090 0.000 0.924 1175 R CB 2.396 32.728 30.300 0.054 0.000 1.162 1175 R HN 0.898 nan 8.270 nan 0.000 0.465 1176 V N 0.695 120.609 119.914 -0.001 0.000 2.628 1176 V HA 0.506 4.639 4.120 0.022 0.000 0.306 1176 V C 0.122 176.254 176.094 0.063 0.000 1.045 1176 V CA -1.064 61.198 62.300 -0.063 0.000 0.905 1176 V CB 1.665 33.328 31.823 -0.265 0.000 0.997 1176 V HN 0.709 nan 8.190 nan 0.000 0.436 1177 V N 5.452 125.425 119.914 0.099 0.000 2.901 1177 V HA 0.139 4.273 4.120 0.022 0.000 0.307 1177 V C 1.996 178.170 176.094 0.133 0.000 1.084 1177 V CA 1.046 63.423 62.300 0.127 0.000 1.184 1177 V CB 0.788 32.710 31.823 0.166 0.000 0.941 1177 V HN 1.134 nan 8.190 nan 0.000 0.493 1178 R N 3.839 124.388 120.500 0.081 0.000 2.162 1178 R HA -0.267 4.087 4.340 0.022 0.000 0.245 1178 R C 2.281 178.586 176.300 0.008 0.000 1.129 1178 R CA 2.763 58.890 56.100 0.045 0.000 0.940 1178 R CB -0.469 29.844 30.300 0.022 0.000 0.875 1178 R HN 0.857 nan 8.270 nan 0.000 0.437 1179 R N -0.735 119.742 120.500 -0.039 0.000 2.139 1179 R HA -0.169 4.184 4.340 0.022 0.000 0.243 1179 R C 1.385 177.477 176.300 -0.347 0.000 1.145 1179 R CA 2.068 58.035 56.100 -0.221 0.000 0.976 1179 R CB -0.258 29.846 30.300 -0.326 0.000 0.866 1179 R HN 0.326 nan 8.270 nan 0.000 0.449 1180 F N 0.725 120.691 119.950 0.026 0.000 2.695 1180 F HA 0.289 4.837 4.527 0.034 0.000 0.303 1180 F C 0.244 176.049 175.800 0.007 0.000 1.091 1180 F CA -0.209 57.806 58.000 0.025 0.000 1.300 1180 F CB 0.376 39.393 39.000 0.028 0.000 1.071 1180 F HN -0.257 nan 8.300 nan 0.000 0.578 1181 K N 0.780 121.267 120.400 0.145 0.000 2.412 1181 K HA 0.296 4.630 4.320 0.022 0.000 0.284 1181 K C 1.172 177.814 176.600 0.070 0.000 1.046 1181 K CA 0.759 57.134 56.287 0.146 0.000 0.999 1181 K CB 0.105 32.680 32.500 0.125 0.000 0.941 1181 K HN 0.349 nan 8.250 nan 0.000 0.474 1182 G N 1.942 110.796 108.800 0.091 0.000 2.148 1182 G HA2 -0.332 3.641 3.960 0.022 0.000 0.254 1182 G HA3 -0.332 3.641 3.960 0.022 0.000 0.254 1182 G C 0.869 175.712 174.900 -0.094 0.000 0.981 1182 G CA 0.698 45.802 45.100 0.006 0.000 0.670 1182 G HN 0.672 nan 8.290 nan 0.000 0.528 1183 S N -0.954 114.696 115.700 -0.084 0.000 2.425 1183 S HA 0.151 4.634 4.470 0.022 0.000 0.225 1183 S C 2.238 176.587 174.600 -0.419 0.000 1.024 1183 S CA 1.360 59.355 58.200 -0.343 0.000 0.951 1183 S CB -0.199 62.944 63.200 -0.095 0.000 0.796 1183 S HN 0.646 nan 8.310 nan 0.000 0.498 1184 M N 1.679 121.295 119.600 0.027 0.000 2.086 1184 M HA -0.094 4.399 4.480 0.022 0.000 0.261 1184 M C 2.116 178.454 176.300 0.063 0.000 1.067 1184 M CA 1.811 57.236 55.300 0.209 0.000 1.116 1184 M CB -0.282 32.494 32.600 0.294 0.000 1.348 1184 M HN 0.330 nan 8.290 nan 0.000 0.407 1185 E N -0.148 120.054 120.200 0.003 0.000 2.153 1185 E HA -0.214 4.149 4.350 0.022 0.000 0.194 1185 E C 1.958 178.520 176.600 -0.063 0.000 0.988 1185 E CA 1.150 57.543 56.400 -0.012 0.000 0.811 1185 E CB -0.153 29.540 29.700 -0.012 0.000 0.746 1185 E HN 0.620 nan 8.360 nan 0.000 0.466 1186 E N 0.156 120.241 120.200 -0.192 0.000 2.031 1186 E HA -0.190 4.173 4.350 0.022 0.000 0.193 1186 E C 1.869 178.397 176.600 -0.119 0.000 0.994 1186 E CA 1.216 57.458 56.400 -0.264 0.000 0.800 1186 E CB -0.162 29.211 29.700 -0.545 0.000 0.752 1186 E HN 0.405 nan 8.360 nan 0.000 0.447 1187 W N 1.119 122.422 121.300 0.004 0.000 2.338 1187 W HA -0.220 4.444 4.660 0.008 0.000 0.304 1187 W C 2.568 179.055 176.519 -0.053 0.000 1.212 1187 W CA 0.387 57.707 57.345 -0.040 0.000 1.264 1187 W CB -0.230 29.168 29.460 -0.102 0.000 1.142 1187 W HN 0.195 nan 8.180 nan 0.000 0.512 1188 Q N 0.227 120.121 119.800 0.157 0.000 2.050 1188 Q HA -0.173 4.181 4.340 0.022 0.000 0.202 1188 Q C 2.501 178.541 176.000 0.067 0.000 0.980 1188 Q CA 1.689 57.541 55.803 0.081 0.000 0.840 1188 Q CB -0.628 28.142 28.738 0.054 0.000 0.898 1188 Q HN 0.322 nan 8.270 nan 0.000 0.424 1189 A N 0.381 123.231 122.820 0.049 0.000 2.070 1189 A HA -0.109 4.225 4.320 0.022 0.000 0.220 1189 A C 1.835 179.450 177.584 0.052 0.000 1.159 1189 A CA 1.080 53.139 52.037 0.036 0.000 0.656 1189 A CB -0.309 18.696 19.000 0.008 0.000 0.800 1189 A HN 0.303 nan 8.150 nan 0.000 0.453 1190 M N -1.663 117.990 119.600 0.088 0.000 2.495 1190 M HA 0.174 4.668 4.480 0.022 0.000 0.237 1190 M C 1.335 177.686 176.300 0.086 0.000 1.131 1190 M CA 0.780 56.142 55.300 0.103 0.000 1.032 1190 M CB 0.346 33.056 32.600 0.183 0.000 1.513 1190 M HN 0.604 nan 8.290 nan 0.000 0.488 1191 G N 0.810 109.656 108.800 0.077 0.000 2.141 1191 G HA2 -0.197 3.777 3.960 0.022 0.000 0.242 1191 G HA3 -0.197 3.777 3.960 0.022 0.000 0.242 1191 G C 0.060 174.984 174.900 0.040 0.000 0.982 1191 G CA -0.223 44.914 45.100 0.063 0.000 0.662 1191 G HN 0.294 nan 8.290 nan 0.000 0.527 1192 V N 1.704 121.638 119.914 0.034 0.000 2.673 1192 V HA 0.177 4.310 4.120 0.022 0.000 0.303 1192 V C 1.884 177.930 176.094 -0.080 0.000 1.046 1192 V CA 1.164 63.438 62.300 -0.043 0.000 1.126 1192 V CB 1.158 32.928 31.823 -0.088 0.000 0.934 1192 V HN 0.397 nan 8.190 nan 0.000 0.487 1193 M N 3.039 122.576 119.600 -0.104 0.000 2.287 1193 M HA 0.096 4.589 4.480 0.022 0.000 0.266 1193 M C 0.639 176.841 176.300 -0.164 0.000 1.079 1193 M CA 1.060 56.285 55.300 -0.125 0.000 1.146 1193 M CB -0.002 32.545 32.600 -0.088 0.000 1.374 1193 M HN 0.977 nan 8.290 nan 0.000 0.435 1194 N N -1.839 116.744 118.700 -0.195 0.000 3.227 1194 N HA 0.162 4.915 4.740 0.022 0.000 0.241 1194 N C -1.960 173.393 175.510 -0.261 0.000 1.480 1194 N CA -0.676 52.264 53.050 -0.182 0.000 0.886 1194 N CB 1.105 39.542 38.487 -0.084 0.000 1.406 1194 N HN -0.101 nan 8.380 nan 0.000 0.514 1195 Y N -0.290 119.965 120.300 -0.074 0.000 2.409 1195 Y HA 0.529 5.090 4.550 0.019 0.000 0.339 1195 Y C 0.313 176.170 175.900 -0.072 0.000 1.033 1195 Y CA -0.056 57.988 58.100 -0.093 0.000 1.094 1195 Y CB 1.602 39.993 38.460 -0.114 0.000 1.210 1195 Y HN 0.822 nan 8.280 nan 0.000 0.456 1196 E N -0.211 120.060 120.200 0.118 0.000 2.394 1196 E HA 0.491 4.855 4.350 0.022 0.000 0.266 1196 E C -1.192 175.436 176.600 0.047 0.000 1.065 1196 E CA -0.751 55.690 56.400 0.068 0.000 0.885 1196 E CB 1.108 30.832 29.700 0.040 0.000 1.659 1196 E HN 0.456 nan 8.360 nan 0.000 0.462 1197 M N -0.426 119.194 119.600 0.033 0.000 2.414 1197 M HA 0.347 4.841 4.480 0.022 0.000 0.357 1197 M C -0.234 176.072 176.300 0.011 0.000 1.059 1197 M CA 0.188 55.501 55.300 0.021 0.000 0.959 1197 M CB 0.682 33.299 32.600 0.028 0.000 1.522 1197 M HN 0.528 nan 8.290 nan 0.000 0.551 1198 E N -0.633 119.571 120.200 0.006 0.000 2.505 1198 E HA 0.063 4.426 4.350 0.022 0.000 0.212 1198 E C 1.834 178.425 176.600 -0.015 0.000 0.825 1198 E CA 0.701 57.099 56.400 -0.003 0.000 1.333 1198 E CB 0.329 30.030 29.700 0.001 0.000 1.319 1198 E HN 0.302 nan 8.360 nan 0.000 0.658 1199 S N 1.041 116.734 115.700 -0.012 0.000 2.382 1199 S HA -0.121 4.362 4.470 0.022 0.000 0.228 1199 S C 2.226 176.811 174.600 -0.024 0.000 1.027 1199 S CA 1.019 59.208 58.200 -0.019 0.000 0.991 1199 S CB -0.364 62.828 63.200 -0.014 0.000 0.823 1199 S HN 0.235 nan 8.310 nan 0.000 0.469 1200 A N 2.020 124.829 122.820 -0.018 0.000 1.865 1200 A HA -0.085 4.249 4.320 0.022 0.000 0.217 1200 A C 2.482 180.058 177.584 -0.013 0.000 1.191 1200 A CA 2.320 54.353 52.037 -0.006 0.000 0.623 1200 A CB -1.838 17.164 19.000 0.004 0.000 0.826 1200 A HN 0.568 nan 8.150 nan 0.000 0.444 1201 T N -0.007 114.533 114.554 -0.023 0.000 2.684 1201 T HA -0.158 4.205 4.350 0.022 0.000 0.267 1201 T C 1.848 176.451 174.700 -0.161 0.000 1.036 1201 T CA 1.592 63.659 62.100 -0.056 0.000 1.148 1201 T CB -0.436 68.411 68.868 -0.035 0.000 0.863 1201 T HN 0.330 nan 8.240 nan 0.000 0.436 1202 L N 1.042 122.184 121.223 -0.135 0.000 1.961 1202 L HA -0.006 4.347 4.340 0.022 0.000 0.210 1202 L C 2.266 179.036 176.870 -0.167 0.000 1.072 1202 L CA 1.694 56.426 54.840 -0.180 0.000 0.749 1202 L CB -0.806 41.188 42.059 -0.108 0.000 0.889 1202 L HN 0.242 nan 8.230 nan 0.000 0.432 1203 L N -1.148 120.027 121.223 -0.079 0.000 2.042 1203 L HA -0.240 4.113 4.340 0.022 0.000 0.210 1203 L C 2.355 179.217 176.870 -0.013 0.000 1.076 1203 L CA 1.887 56.710 54.840 -0.027 0.000 0.749 1203 L CB -1.319 40.746 42.059 0.010 0.000 0.893 1203 L HN 0.359 nan 8.230 nan 0.000 0.432 1204 T N 0.539 115.079 114.554 -0.023 0.000 2.674 1204 T HA -0.229 4.135 4.350 0.022 0.000 0.265 1204 T C 1.818 176.413 174.700 -0.175 0.000 1.039 1204 T CA 1.934 64.037 62.100 0.005 0.000 1.150 1204 T CB -0.310 68.583 68.868 0.042 0.000 0.864 1204 T HN 0.468 nan 8.240 nan 0.000 0.427 1205 M N 0.134 119.480 119.600 -0.423 0.000 2.374 1205 M HA 0.029 4.523 4.480 0.022 0.000 0.264 1205 M C 2.044 178.068 176.300 -0.462 0.000 1.067 1205 M CA 1.320 56.123 55.300 -0.829 0.000 1.103 1205 M CB -0.919 30.681 32.600 -1.666 0.000 1.402 1205 M HN 0.186 nan 8.290 nan 0.000 0.444 1206 C N 1.099 120.225 119.300 -0.290 0.000 2.564 1206 C HA 0.277 4.750 4.460 0.022 0.000 0.281 1206 C C 3.216 178.191 174.990 -0.024 0.000 1.314 1206 C CA 0.835 59.763 59.018 -0.150 0.000 1.706 1206 C CB -0.853 26.821 27.740 -0.110 0.000 2.109 1206 C HN 0.748 nan 8.230 nan 0.000 0.502 1207 A N 0.967 123.811 122.820 0.041 0.000 2.070 1207 A HA -0.123 4.211 4.320 0.022 0.000 0.220 1207 A C 2.050 179.759 177.584 0.207 0.000 1.159 1207 A CA 2.099 54.239 52.037 0.172 0.000 0.656 1207 A CB -0.540 18.633 19.000 0.289 0.000 0.800 1207 A HN 0.720 nan 8.150 nan 0.000 0.453 1208 S N -2.326 113.369 115.700 -0.009 0.000 2.572 1208 S HA 0.260 4.744 4.470 0.022 0.000 0.228 1208 S C 0.807 175.369 174.600 -0.063 0.000 0.963 1208 S CA 0.086 58.183 58.200 -0.172 0.000 0.939 1208 S CB 0.179 62.994 63.200 -0.641 0.000 0.804 1208 S HN 0.597 nan 8.310 nan 0.000 0.480 1209 Q N 0.241 120.032 119.800 -0.015 0.000 2.064 1209 Q HA 0.331 4.685 4.340 0.022 0.000 0.213 1209 Q C 0.555 176.578 176.000 0.038 0.000 0.779 1209 Q CA 0.111 55.921 55.803 0.012 0.000 1.032 1209 Q CB 1.191 29.930 28.738 0.002 0.000 1.203 1209 Q HN 0.658 nan 8.270 nan 0.000 0.457 1210 G N 1.528 110.360 108.800 0.054 0.000 2.198 1210 G HA2 -0.257 3.717 3.960 0.022 0.000 0.257 1210 G HA3 -0.257 3.717 3.960 0.022 0.000 0.257 1210 G C -0.293 174.656 174.900 0.081 0.000 1.042 1210 G CA 0.168 45.308 45.100 0.068 0.000 0.791 1210 G HN 0.216 nan 8.290 nan 0.000 0.502 1211 L N -0.800 120.476 121.223 0.089 0.000 2.342 1211 L HA 0.704 5.058 4.340 0.022 0.000 0.271 1211 L C 0.798 177.754 176.870 0.145 0.000 1.008 1211 L CA -1.202 53.726 54.840 0.146 0.000 0.818 1211 L CB 1.624 43.798 42.059 0.192 0.000 1.296 1211 L HN 0.075 nan 8.230 nan 0.000 0.427 1212 R N 1.585 122.190 120.500 0.175 0.000 2.368 1212 R HA 0.823 5.177 4.340 0.022 0.000 0.302 1212 R C -0.797 175.619 176.300 0.193 0.000 1.002 1212 R CA -0.597 55.588 56.100 0.141 0.000 0.929 1212 R CB 1.693 32.050 30.300 0.094 0.000 1.073 1212 R HN 0.714 nan 8.270 nan 0.000 0.464 1213 A N 1.331 124.231 122.820 0.133 0.000 2.486 1213 A HA 0.769 5.103 4.320 0.022 0.000 0.300 1213 A C -0.792 176.836 177.584 0.075 0.000 1.048 1213 A CA -0.617 51.497 52.037 0.129 0.000 0.696 1213 A CB 2.170 21.221 19.000 0.086 0.000 1.278 1213 A HN 0.773 nan 8.150 nan 0.000 0.405 1214 G N -0.028 108.811 108.800 0.065 0.000 2.658 1214 G HA2 0.706 4.679 3.960 0.022 0.000 0.292 1214 G HA3 0.706 4.679 3.960 0.022 0.000 0.292 1214 G C -0.978 173.941 174.900 0.033 0.000 1.320 1214 G CA -0.507 44.613 45.100 0.034 0.000 0.933 1214 G HN 1.193 nan 8.290 nan 0.000 0.476 1215 M N 1.215 120.826 119.600 0.019 0.000 2.322 1215 M HA 0.663 5.156 4.480 0.022 0.000 0.286 1215 M C -1.929 174.379 176.300 0.013 0.000 1.111 1215 M CA -0.826 54.485 55.300 0.019 0.000 0.941 1215 M CB 2.286 34.895 32.600 0.015 0.000 1.671 1215 M HN 0.661 nan 8.290 nan 0.000 0.470 1216 V N 3.997 123.920 119.914 0.015 0.000 2.823 1216 V HA 1.052 5.185 4.120 0.022 0.000 0.312 1216 V C -1.493 174.612 176.094 0.018 0.000 1.072 1216 V CA 0.009 62.318 62.300 0.015 0.000 0.937 1216 V CB 1.966 33.797 31.823 0.014 0.000 1.013 1216 V HN 1.110 nan 8.190 nan 0.000 0.430 1217 A N 3.543 126.375 122.820 0.020 0.000 2.549 1217 A HA 0.906 5.239 4.320 0.022 0.000 0.297 1217 A C -0.271 177.327 177.584 0.023 0.000 1.061 1217 A CA -0.164 51.886 52.037 0.020 0.000 0.690 1217 A CB 1.790 20.801 19.000 0.018 0.000 1.287 1217 A HN 1.645 nan 8.150 nan 0.000 0.402 1218 G N -0.004 108.810 108.800 0.023 0.000 2.371 1218 G HA2 0.533 4.507 3.960 0.022 0.000 0.326 1218 G HA3 0.533 4.507 3.960 0.022 0.000 0.326 1218 G C -0.531 174.380 174.900 0.017 0.000 1.127 1218 G CA -0.407 44.706 45.100 0.021 0.000 0.885 1218 G HN 0.927 nan 8.290 nan 0.000 0.477 1219 V N 3.565 123.487 119.914 0.013 0.000 2.470 1219 V HA 0.098 4.231 4.120 0.022 0.000 0.276 1219 V C 1.445 177.545 176.094 0.011 0.000 1.040 1219 V CA 0.027 62.332 62.300 0.009 0.000 1.008 1219 V CB 0.690 32.514 31.823 0.001 0.000 0.990 1219 V HN 0.750 nan 8.190 nan 0.000 0.477 1220 I N 3.033 123.613 120.570 0.017 0.000 3.172 1220 I HA 0.313 4.496 4.170 0.022 0.000 0.278 1220 I C 0.358 176.487 176.117 0.020 0.000 1.174 1220 I CA 0.528 61.840 61.300 0.020 0.000 1.445 1220 I CB 0.523 38.539 38.000 0.027 0.000 1.175 1220 I HN 0.364 nan 8.210 nan 0.000 0.447 1221 V N 1.395 121.322 119.914 0.021 0.000 3.102 1221 V HA 0.471 4.604 4.120 0.022 0.000 0.312 1221 V C -1.100 174.999 176.094 0.008 0.000 1.135 1221 V CA -0.723 61.590 62.300 0.021 0.000 1.022 1221 V CB 1.955 33.798 31.823 0.034 0.000 1.056 1221 V HN 0.338 nan 8.190 nan 0.000 0.436 1222 N N 1.333 120.036 118.700 0.005 0.000 2.480 1222 N HA 0.296 5.050 4.740 0.022 0.000 0.289 1222 N C 0.294 175.809 175.510 0.007 0.000 1.073 1222 N CA -0.595 52.451 53.050 -0.007 0.000 0.885 1222 N CB 1.918 40.391 38.487 -0.024 0.000 1.421 1222 N HN 0.520 nan 8.380 nan 0.000 0.503 1223 R N 1.216 121.728 120.500 0.019 0.000 2.369 1223 R HA -0.006 4.347 4.340 0.022 0.000 0.200 1223 R C 1.071 177.389 176.300 0.031 0.000 1.046 1223 R CA 0.687 56.809 56.100 0.036 0.000 1.057 1223 R CB -0.533 29.811 30.300 0.073 0.000 0.888 1223 R HN 0.686 nan 8.270 nan 0.000 0.474 1224 T N -4.663 109.899 114.554 0.013 0.000 2.986 1224 T HA 0.159 4.522 4.350 0.022 0.000 0.264 1224 T C 0.575 175.280 174.700 0.008 0.000 0.964 1224 T CA -0.290 61.817 62.100 0.011 0.000 0.895 1224 T CB 0.683 69.551 68.868 0.000 0.000 1.163 1224 T HN 0.046 nan 8.240 nan 0.000 0.517 1225 Q N 0.529 120.333 119.800 0.006 0.000 2.241 1225 Q HA 0.530 4.884 4.340 0.022 0.000 0.262 1225 Q C 0.558 176.566 176.000 0.013 0.000 1.014 1225 Q CA -0.631 55.176 55.803 0.007 0.000 0.885 1225 Q CB 1.980 30.719 28.738 0.002 0.000 1.311 1225 Q HN 0.225 nan 8.270 nan 0.000 0.461 1226 Q N -0.196 119.612 119.800 0.013 0.000 2.402 1226 Q HA 0.080 4.433 4.340 0.022 0.000 0.231 1226 Q C -0.238 175.772 176.000 0.016 0.000 0.888 1226 Q CA 0.114 55.926 55.803 0.016 0.000 0.938 1226 Q CB 0.810 29.556 28.738 0.014 0.000 1.086 1226 Q HN 0.460 nan 8.270 nan 0.000 0.543 1227 E N 1.555 121.763 120.200 0.014 0.000 2.366 1227 E HA 0.045 4.409 4.350 0.022 0.000 0.266 1227 E C -0.624 175.986 176.600 0.016 0.000 1.015 1227 E CA -0.046 56.362 56.400 0.014 0.000 0.906 1227 E CB 0.484 30.191 29.700 0.011 0.000 0.979 1227 E HN 0.098 nan 8.360 nan 0.000 0.443 1228 I N 6.708 127.288 120.570 0.018 0.000 2.634 1228 I HA 0.051 4.234 4.170 0.022 0.000 0.284 1228 I C -1.855 174.272 176.117 0.017 0.000 1.124 1228 I CA -1.458 59.854 61.300 0.020 0.000 1.417 1228 I CB -0.179 37.834 38.000 0.022 0.000 1.396 1228 I HN 0.310 nan 8.210 nan 0.000 0.571 1229 P HA 0.066 nan 4.420 nan 0.000 0.272 1229 P C -0.583 176.724 177.300 0.012 0.000 1.223 1229 P CA -0.444 62.664 63.100 0.014 0.000 0.784 1229 P CB 0.372 32.081 31.700 0.015 0.000 0.923 1230 N N 0.933 119.640 118.700 0.010 0.000 2.483 1230 N HA 0.075 4.828 4.740 0.022 0.000 0.264 1230 N C 1.182 176.697 175.510 0.009 0.000 1.197 1230 N CA 0.112 53.167 53.050 0.010 0.000 0.927 1230 N CB 0.570 39.062 38.487 0.009 0.000 1.065 1230 N HN 0.369 nan 8.380 nan 0.000 0.461 1231 A N 3.125 125.950 122.820 0.009 0.000 2.125 1231 A HA -0.146 4.187 4.320 0.022 0.000 0.219 1231 A C 1.793 179.381 177.584 0.007 0.000 1.156 1231 A CA 1.439 53.481 52.037 0.007 0.000 0.671 1231 A CB -0.185 18.818 19.000 0.006 0.000 0.794 1231 A HN 0.785 nan 8.150 nan 0.000 0.459 1232 E N -0.756 119.449 120.200 0.008 0.000 2.251 1232 E HA -0.051 4.313 4.350 0.022 0.000 0.194 1232 E C 2.111 178.718 176.600 0.012 0.000 0.964 1232 E CA 1.289 57.694 56.400 0.009 0.000 0.868 1232 E CB -0.149 29.556 29.700 0.008 0.000 0.828 1232 E HN 0.628 nan 8.360 nan 0.000 0.481 1233 T N -1.037 113.524 114.554 0.012 0.000 2.821 1233 T HA -0.164 4.199 4.350 0.022 0.000 0.267 1233 T C 1.960 176.669 174.700 0.014 0.000 1.046 1233 T CA 1.346 63.454 62.100 0.013 0.000 1.139 1233 T CB -0.297 68.576 68.868 0.008 0.000 0.871 1233 T HN 0.072 nan 8.240 nan 0.000 0.454 1234 M N 0.916 120.523 119.600 0.013 0.000 2.149 1234 M HA -0.046 4.447 4.480 0.022 0.000 0.261 1234 M C 2.534 178.843 176.300 0.016 0.000 1.064 1234 M CA 1.721 57.029 55.300 0.013 0.000 1.102 1234 M CB -0.350 32.256 32.600 0.011 0.000 1.369 1234 M HN 0.236 nan 8.290 nan 0.000 0.408 1235 K N -0.148 120.260 120.400 0.014 0.000 2.025 1235 K HA -0.219 4.114 4.320 0.022 0.000 0.207 1235 K C 2.046 178.660 176.600 0.024 0.000 1.049 1235 K CA 1.644 57.939 56.287 0.012 0.000 0.933 1235 K CB -0.316 32.188 32.500 0.006 0.000 0.714 1235 K HN 0.250 nan 8.250 nan 0.000 0.438 1236 Q N 1.163 120.983 119.800 0.035 0.000 2.124 1236 Q HA -0.127 4.226 4.340 0.022 0.000 0.202 1236 Q C 1.772 177.835 176.000 0.106 0.000 0.977 1236 Q CA 2.227 58.069 55.803 0.065 0.000 0.850 1236 Q CB -0.454 28.327 28.738 0.072 0.000 0.901 1236 Q HN 0.136 nan 8.270 nan 0.000 0.429 1237 T N 0.687 115.283 114.554 0.070 0.000 2.708 1237 T HA -0.213 4.151 4.350 0.022 0.000 0.266 1237 T C 1.504 176.253 174.700 0.081 0.000 1.037 1237 T CA 1.523 63.661 62.100 0.064 0.000 1.146 1237 T CB -0.351 68.528 68.868 0.018 0.000 0.865 1237 T HN 0.635 nan 8.240 nan 0.000 0.435 1238 E N 1.328 121.557 120.200 0.049 0.000 2.038 1238 E HA -0.174 4.190 4.350 0.022 0.000 0.195 1238 E C 2.293 178.914 176.600 0.036 0.000 1.000 1238 E CA 1.731 58.152 56.400 0.034 0.000 0.803 1238 E CB -0.201 29.507 29.700 0.013 0.000 0.750 1238 E HN 0.573 nan 8.360 nan 0.000 0.448 1239 S N -0.983 114.734 115.700 0.030 0.000 2.442 1239 S HA -0.218 4.265 4.470 0.022 0.000 0.236 1239 S C 1.865 176.468 174.600 0.006 0.000 1.007 1239 S CA 1.411 59.612 58.200 0.002 0.000 0.965 1239 S CB -0.532 62.659 63.200 -0.016 0.000 0.773 1239 S HN 0.456 nan 8.310 nan 0.000 0.504 1240 H N 1.419 120.481 119.070 -0.015 0.000 2.333 1240 H HA 0.294 4.864 4.556 0.022 0.000 0.302 1240 H C 2.414 177.734 175.328 -0.013 0.000 1.075 1240 H CA 1.251 57.291 56.048 -0.013 0.000 1.348 1240 H CB -0.402 29.354 29.762 -0.009 0.000 1.393 1240 H HN 0.509 nan 8.280 nan 0.000 0.509 1241 A N -0.067 122.842 122.820 0.149 0.000 1.933 1241 A HA -0.125 4.208 4.320 0.022 0.000 0.218 1241 A C 2.472 180.079 177.584 0.039 0.000 1.175 1241 A CA 1.571 53.655 52.037 0.080 0.000 0.628 1241 A CB -0.715 18.316 19.000 0.051 0.000 0.814 1241 A HN 0.306 nan 8.150 nan 0.000 0.444 1242 V N -0.007 119.919 119.914 0.020 0.000 2.515 1242 V HA -0.222 3.911 4.120 0.022 0.000 0.250 1242 V C 2.387 178.468 176.094 -0.023 0.000 1.058 1242 V CA 2.135 64.430 62.300 -0.008 0.000 1.064 1242 V CB -0.588 31.221 31.823 -0.022 0.000 0.675 1242 V HN 0.521 nan 8.190 nan 0.000 0.461 1243 K N -0.168 120.209 120.400 -0.038 0.000 2.057 1243 K HA -0.079 4.254 4.320 0.022 0.000 0.206 1243 K C 2.062 178.639 176.600 -0.037 0.000 1.050 1243 K CA 1.457 57.705 56.287 -0.066 0.000 0.935 1243 K CB -0.249 32.164 32.500 -0.145 0.000 0.715 1243 K HN 0.393 nan 8.250 nan 0.000 0.439 1244 I N 0.331 120.898 120.570 -0.004 0.000 2.179 1244 I HA -0.260 3.923 4.170 0.022 0.000 0.242 1244 I C 2.370 178.485 176.117 -0.002 0.000 1.088 1244 I CA 0.864 62.170 61.300 0.010 0.000 1.357 1244 I CB -0.236 37.789 38.000 0.042 0.000 1.051 1244 I HN -0.011 nan 8.210 nan 0.000 0.409 1245 V N 0.436 120.349 119.914 -0.001 0.000 2.407 1245 V HA -0.198 3.935 4.120 0.022 0.000 0.248 1245 V C 2.361 178.448 176.094 -0.012 0.000 1.055 1245 V CA 1.731 64.029 62.300 -0.004 0.000 1.049 1245 V CB 0.103 31.928 31.823 0.002 0.000 0.662 1245 V HN 0.225 nan 8.190 nan 0.000 0.455 1246 V N -0.082 119.821 119.914 -0.018 0.000 2.358 1246 V HA -0.146 3.987 4.120 0.022 0.000 0.246 1246 V C 2.679 178.759 176.094 -0.024 0.000 1.047 1246 V CA 2.033 64.319 62.300 -0.023 0.000 1.035 1246 V CB -0.731 31.074 31.823 -0.030 0.000 0.658 1246 V HN 0.532 nan 8.190 nan 0.000 0.452 1247 E N 0.405 120.590 120.200 -0.025 0.000 2.110 1247 E HA -0.157 4.207 4.350 0.022 0.000 0.193 1247 E C 2.367 178.953 176.600 -0.023 0.000 0.988 1247 E CA 1.486 57.871 56.400 -0.024 0.000 0.804 1247 E CB -0.501 29.184 29.700 -0.024 0.000 0.745 1247 E HN 0.562 nan 8.360 nan 0.000 0.458 1248 A N 1.375 124.182 122.820 -0.022 0.000 1.902 1248 A HA -0.101 4.232 4.320 0.022 0.000 0.217 1248 A C 2.428 179.996 177.584 -0.026 0.000 1.181 1248 A CA 2.083 54.104 52.037 -0.026 0.000 0.623 1248 A CB -0.621 18.364 19.000 -0.024 0.000 0.818 1248 A HN 0.266 nan 8.150 nan 0.000 0.443 1249 A N -0.153 122.653 122.820 -0.023 0.000 1.940 1249 A HA -0.199 4.135 4.320 0.022 0.000 0.219 1249 A C 2.221 179.790 177.584 -0.025 0.000 1.176 1249 A CA 1.523 53.545 52.037 -0.025 0.000 0.631 1249 A CB -0.508 18.477 19.000 -0.024 0.000 0.814 1249 A HN 0.558 nan 8.150 nan 0.000 0.446 1250 R N -0.813 119.673 120.500 -0.023 0.000 2.096 1250 R HA -0.100 4.254 4.340 0.022 0.000 0.235 1250 R C 2.262 178.550 176.300 -0.020 0.000 1.127 1250 R CA 1.519 57.606 56.100 -0.020 0.000 0.968 1250 R CB -0.313 29.976 30.300 -0.019 0.000 0.861 1250 R HN 0.482 nan 8.270 nan 0.000 0.440 1251 R N 0.399 120.885 120.500 -0.023 0.000 2.237 1251 R HA 0.008 4.361 4.340 0.022 0.000 0.219 1251 R C 1.689 177.975 176.300 -0.022 0.000 1.080 1251 R CA 0.739 56.825 56.100 -0.023 0.000 0.995 1251 R CB 0.065 30.347 30.300 -0.030 0.000 0.875 1251 R HN 0.202 nan 8.270 nan 0.000 0.462 1252 L N 0.363 121.571 121.223 -0.024 0.000 2.640 1252 L HA 0.196 4.549 4.340 0.022 0.000 0.230 1252 L C 0.458 177.314 176.870 -0.024 0.000 1.123 1252 L CA -0.275 54.551 54.840 -0.023 0.000 0.900 1252 L CB 0.192 42.234 42.059 -0.027 0.000 1.146 1252 L HN 0.045 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 1253 L HA 0.000 4.353 4.340 0.022 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 1253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502