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 2nxh_1_E DATA FIRST_RESID 1003 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LXXXSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.692 176.600 0.153 0.000 0.988 1003 K CA 0.000 56.367 56.287 0.133 0.000 0.838 1003 K CB 0.000 32.562 32.500 0.103 0.000 1.064 1004 F N 4.720 124.687 119.950 0.028 0.000 2.538 1004 F HA 0.223 4.750 4.527 -0.000 0.000 0.371 1004 F C -0.236 175.534 175.800 -0.049 0.000 1.087 1004 F CA -0.303 57.699 58.000 0.004 0.000 1.250 1004 F CB 0.487 39.481 39.000 -0.010 0.000 1.110 1004 F HN 0.451 nan 8.300 nan 0.000 0.570 1005 L N 7.092 127.996 121.223 -0.533 0.000 2.312 1005 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 1005 L C -1.221 175.355 176.870 -0.489 0.000 1.070 1005 L CA -0.398 54.202 54.840 -0.400 0.000 0.805 1005 L CB 1.326 43.207 42.059 -0.298 0.000 1.174 1005 L HN 0.372 nan 8.230 nan 0.000 0.434 1006 V N 7.184 126.867 119.914 -0.386 0.000 2.398 1006 V HA 0.388 4.508 4.120 -0.000 0.000 0.282 1006 V C -0.083 175.826 176.094 -0.309 0.000 1.014 1006 V CA -0.384 61.694 62.300 -0.370 0.000 0.838 1006 V CB 1.309 32.767 31.823 -0.608 0.000 1.018 1006 V HN 0.605 nan 8.190 nan 0.000 0.432 1007 I N 4.732 125.149 120.570 -0.256 0.000 2.312 1007 I HA 0.742 4.912 4.170 -0.000 0.000 0.291 1007 I C 0.487 176.339 176.117 -0.441 0.000 1.031 1007 I CA 0.118 61.241 61.300 -0.295 0.000 1.293 1007 I CB 1.243 39.090 38.000 -0.255 0.000 1.403 1007 I HN 0.671 nan 8.210 nan 0.000 0.484 1008 A N 4.698 127.297 122.820 -0.368 0.000 2.569 1008 A HA 1.033 5.353 4.320 -0.000 0.000 0.290 1008 A C -0.228 177.056 177.584 -0.500 0.000 1.136 1008 A CA -0.200 51.599 52.037 -0.398 0.000 0.710 1008 A CB 1.936 20.831 19.000 -0.175 0.000 1.303 1008 A HN 0.914 nan 8.150 nan 0.000 0.413 1009 G N -0.919 107.596 108.800 -0.476 0.000 2.369 1009 G HA2 0.407 4.367 3.960 -0.000 0.000 0.295 1009 G HA3 0.407 4.367 3.960 -0.000 0.000 0.295 1009 G C -3.515 171.161 174.900 -0.374 0.000 1.298 1009 G CA -0.137 44.585 45.100 -0.629 0.000 0.940 1009 G HN 0.801 nan 8.290 nan 0.000 0.536 1010 P HA 0.199 nan 4.420 nan 0.000 0.278 1010 P C 0.487 177.770 177.300 -0.028 0.000 1.238 1010 P CA -0.146 62.911 63.100 -0.072 0.000 0.794 1010 P CB 1.578 33.282 31.700 0.007 0.000 0.955 1011 N N 2.227 120.957 118.700 0.050 0.000 2.069 1011 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 1011 N C 0.278 175.869 175.510 0.135 0.000 1.031 1011 N CA 1.538 54.648 53.050 0.100 0.000 0.852 1011 N CB -0.137 38.413 38.487 0.104 0.000 1.018 1011 N HN 0.587 nan 8.380 nan 0.000 0.423 1012 A N -0.841 122.085 122.820 0.177 0.000 2.469 1012 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 1012 A C -0.854 176.903 177.584 0.289 0.000 1.098 1012 A CA -0.719 51.474 52.037 0.259 0.000 0.737 1012 A CB 0.991 20.230 19.000 0.398 0.000 1.312 1012 A HN 0.180 nan 8.150 nan 0.000 0.414 1013 I N 2.145 122.927 120.570 0.354 0.000 2.293 1013 I HA 0.056 4.226 4.170 -0.000 0.000 0.299 1013 I C 0.879 177.223 176.117 0.380 0.000 1.153 1013 I CA 0.261 61.769 61.300 0.348 0.000 1.302 1013 I CB 0.143 38.375 38.000 0.388 0.000 1.460 1013 I HN 0.848 nan 8.210 nan 0.000 0.552 1014 E N 3.478 123.818 120.200 0.234 0.000 2.216 1014 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 1014 E C 0.268 176.887 176.600 0.032 0.000 0.988 1014 E CA 0.515 56.986 56.400 0.120 0.000 0.834 1014 E CB 0.215 29.906 29.700 -0.015 0.000 0.772 1014 E HN 0.733 nan 8.360 nan 0.000 0.479 1015 S N -1.087 114.653 115.700 0.068 0.000 2.608 1015 S HA 0.057 4.527 4.470 -0.000 0.000 0.285 1015 S C 0.028 174.733 174.600 0.174 0.000 1.108 1015 S CA -0.861 57.390 58.200 0.085 0.000 0.858 1015 S CB 1.296 64.521 63.200 0.042 0.000 1.077 1015 S HN 0.107 nan 8.310 nan 0.000 0.450 1016 E N 0.692 121.032 120.200 0.232 0.000 2.333 1016 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 1016 E C 1.432 178.066 176.600 0.058 0.000 1.007 1016 E CA 1.341 57.785 56.400 0.074 0.000 0.845 1016 E CB -0.016 29.661 29.700 -0.038 0.000 0.766 1016 E HN 0.731 nan 8.360 nan 0.000 0.507 1017 E N -0.096 120.147 120.200 0.072 0.000 2.208 1017 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 1017 E C 1.950 178.569 176.600 0.033 0.000 0.988 1017 E CA 0.376 56.803 56.400 0.046 0.000 0.828 1017 E CB 0.125 29.851 29.700 0.043 0.000 0.763 1017 E HN 0.263 nan 8.360 nan 0.000 0.478 1018 L N 0.295 121.542 121.223 0.039 0.000 2.084 1018 L HA -0.049 4.291 4.340 -0.000 0.000 0.202 1018 L C 1.953 178.855 176.870 0.053 0.000 1.074 1018 L CA 1.186 56.033 54.840 0.012 0.000 0.757 1018 L CB -0.447 41.615 42.059 0.006 0.000 0.918 1018 L HN 0.131 nan 8.230 nan 0.000 0.444 1019 L N -0.436 120.856 121.223 0.115 0.000 2.079 1019 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 1019 L C 2.428 179.289 176.870 -0.015 0.000 1.081 1019 L CA 1.754 56.705 54.840 0.185 0.000 0.752 1019 L CB -1.040 41.097 42.059 0.130 0.000 0.896 1019 L HN 0.241 nan 8.230 nan 0.000 0.433 1020 L N -1.009 120.218 121.223 0.007 0.000 2.156 1020 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 1020 L C 2.589 179.481 176.870 0.036 0.000 1.095 1020 L CA 0.988 55.875 54.840 0.079 0.000 0.770 1020 L CB -0.464 41.669 42.059 0.124 0.000 0.914 1020 L HN 0.295 nan 8.230 nan 0.000 0.439 1021 K N 0.312 120.719 120.400 0.012 0.000 2.025 1021 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 1021 K C 1.996 178.561 176.600 -0.058 0.000 1.049 1021 K CA 1.356 57.635 56.287 -0.013 0.000 0.933 1021 K CB 0.084 32.571 32.500 -0.023 0.000 0.714 1021 K HN 0.056 nan 8.250 nan 0.000 0.438 1022 V N 0.817 120.713 119.914 -0.029 0.000 2.358 1022 V HA -0.130 3.990 4.120 -0.000 0.000 0.246 1022 V C 2.445 178.512 176.094 -0.045 0.000 1.047 1022 V CA 2.014 64.312 62.300 -0.003 0.000 1.035 1022 V CB -0.942 30.929 31.823 0.080 0.000 0.658 1022 V HN 0.611 nan 8.190 nan 0.000 0.452 1023 G N -0.456 108.272 108.800 -0.121 0.000 2.475 1023 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 1023 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 1023 G C 1.519 175.744 174.900 -1.124 0.000 1.125 1023 G CA 1.108 45.850 45.100 -0.597 0.000 0.755 1023 G HN 0.608 nan 8.290 nan 0.000 0.565 1024 E N 0.144 119.820 120.200 -0.873 0.000 2.047 1024 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 1024 E C 2.286 178.712 176.600 -0.290 0.000 0.987 1024 E CA 1.295 57.368 56.400 -0.544 0.000 0.799 1024 E CB -0.125 29.526 29.700 -0.081 0.000 0.752 1024 E HN 0.388 nan 8.360 nan 0.000 0.449 1025 E N 1.068 121.147 120.200 -0.201 0.000 2.031 1025 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 1025 E C 1.997 178.508 176.600 -0.149 0.000 0.994 1025 E CA 1.669 57.996 56.400 -0.122 0.000 0.800 1025 E CB -0.403 29.254 29.700 -0.072 0.000 0.752 1025 E HN 0.406 nan 8.360 nan 0.000 0.447 1026 I N 0.323 120.796 120.570 -0.161 0.000 2.127 1026 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 1026 I C 2.440 178.351 176.117 -0.342 0.000 1.075 1026 I CA 1.570 62.756 61.300 -0.191 0.000 1.334 1026 I CB -0.493 37.490 38.000 -0.029 0.000 1.040 1026 I HN 0.127 nan 8.210 nan 0.000 0.405 1027 K N 1.462 121.682 120.400 -0.299 0.000 2.059 1027 K HA -0.262 4.058 4.320 -0.000 0.000 0.212 1027 K C 2.193 178.683 176.600 -0.183 0.000 1.050 1027 K CA 1.778 57.942 56.287 -0.204 0.000 0.927 1027 K CB -0.399 32.041 32.500 -0.100 0.000 0.714 1027 K HN 0.129 nan 8.250 nan 0.000 0.447 1028 R N -0.093 120.311 120.500 -0.161 0.000 2.081 1028 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 1028 R C 2.240 178.439 176.300 -0.169 0.000 1.131 1028 R CA 1.698 57.724 56.100 -0.123 0.000 0.960 1028 R CB -0.270 29.979 30.300 -0.085 0.000 0.856 1028 R HN 0.261 nan 8.270 nan 0.000 0.436 1029 L N 0.503 121.593 121.223 -0.223 0.000 2.156 1029 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 1029 L C 2.508 179.151 176.870 -0.379 0.000 1.095 1029 L CA 1.289 56.026 54.840 -0.171 0.000 0.770 1029 L CB -0.343 41.669 42.059 -0.079 0.000 0.914 1029 L HN 0.338 nan 8.230 nan 0.000 0.439 1030 S N -1.116 114.142 115.700 -0.737 0.000 2.453 1030 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 1030 S C 1.691 176.223 174.600 -0.112 0.000 1.005 1030 S CA 0.567 58.441 58.200 -0.543 0.000 0.949 1030 S CB -0.123 62.835 63.200 -0.403 0.000 0.774 1030 S HN 0.372 nan 8.310 nan 0.000 0.510 1031 E N 1.516 121.635 120.200 -0.135 0.000 2.230 1031 E HA 0.079 4.428 4.350 -0.000 0.000 0.192 1031 E C 1.861 178.392 176.600 -0.114 0.000 0.987 1031 E CA 0.628 56.979 56.400 -0.081 0.000 0.841 1031 E CB -0.174 29.480 29.700 -0.078 0.000 0.783 1031 E HN 0.687 nan 8.360 nan 0.000 0.481 1032 K N -0.137 120.131 120.400 -0.220 0.000 2.137 1032 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 1032 K C -0.005 176.289 176.600 -0.510 0.000 1.052 1032 K CA 0.454 56.478 56.287 -0.439 0.000 0.961 1032 K CB 0.225 32.301 32.500 -0.705 0.000 0.741 1032 K HN -0.072 nan 8.250 nan 0.000 0.452 1033 F N 1.465 121.473 119.950 0.096 0.000 2.319 1033 F HA 0.331 4.858 4.527 -0.000 0.000 0.356 1033 F C 0.595 176.516 175.800 0.201 0.000 1.100 1033 F CA -0.756 57.348 58.000 0.173 0.000 1.220 1033 F CB 1.265 40.437 39.000 0.287 0.000 1.506 1033 F HN -0.203 nan 8.300 nan 0.000 0.512 1034 K N 0.939 121.473 120.400 0.224 0.000 2.283 1034 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 1034 K C 1.849 178.568 176.600 0.198 0.000 1.048 1034 K CA 1.083 57.480 56.287 0.184 0.000 0.948 1034 K CB 0.087 32.648 32.500 0.101 0.000 0.742 1034 K HN 0.529 nan 8.250 nan 0.000 0.458 1035 E N 0.847 121.173 120.200 0.210 0.000 2.502 1035 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 1035 E C -0.012 176.705 176.600 0.195 0.000 1.062 1035 E CA 0.318 56.822 56.400 0.174 0.000 0.867 1035 E CB 0.123 29.909 29.700 0.144 0.000 0.888 1035 E HN -0.074 nan 8.360 nan 0.000 0.510 1036 V N 1.663 121.732 119.914 0.258 0.000 2.483 1036 V HA 0.209 4.329 4.120 -0.000 0.000 0.295 1036 V C -0.106 176.110 176.094 0.203 0.000 1.035 1036 V CA -0.827 61.589 62.300 0.192 0.000 0.896 1036 V CB 1.688 33.580 31.823 0.116 0.000 0.986 1036 V HN 0.158 nan 8.190 nan 0.000 0.447 1037 E N 3.727 123.967 120.200 0.066 0.000 2.046 1037 E HA 0.381 4.731 4.350 -0.000 0.000 0.279 1037 E C -1.335 175.262 176.600 -0.005 0.000 0.989 1037 E CA -0.478 55.981 56.400 0.097 0.000 0.798 1037 E CB 0.514 30.249 29.700 0.059 0.000 1.086 1037 E HN 0.492 nan 8.360 nan 0.000 0.399 1038 F N 2.706 122.690 119.950 0.056 0.000 2.371 1038 F HA 0.331 4.858 4.527 -0.000 0.000 0.329 1038 F C 0.144 175.956 175.800 0.020 0.000 1.107 1038 F CA -0.533 57.486 58.000 0.032 0.000 1.137 1038 F CB 1.487 40.519 39.000 0.054 0.000 1.214 1038 F HN 0.136 nan 8.300 nan 0.000 0.536 1039 V N 3.965 123.965 119.914 0.144 0.000 2.555 1039 V HA 0.127 4.247 4.120 -0.000 0.000 0.283 1039 V C -0.717 175.421 176.094 0.073 0.000 1.020 1039 V CA -0.974 61.380 62.300 0.089 0.000 0.883 1039 V CB 1.149 32.960 31.823 -0.019 0.000 1.030 1039 V HN 0.565 nan 8.190 nan 0.000 0.448 1040 F N 5.606 125.562 119.950 0.011 0.000 2.608 1040 F HA 0.360 4.887 4.527 -0.000 0.000 0.380 1040 F C 0.433 176.210 175.800 -0.037 0.000 1.083 1040 F CA 0.822 58.808 58.000 -0.022 0.000 1.266 1040 F CB 0.350 39.341 39.000 -0.015 0.000 1.076 1040 F HN 0.415 nan 8.300 nan 0.000 0.574 1041 K N 4.606 124.638 120.400 -0.613 0.000 2.375 1041 K HA 0.614 4.934 4.320 -0.000 0.000 0.249 1041 K C -1.643 174.717 176.600 -0.400 0.000 0.942 1041 K CA -0.552 55.527 56.287 -0.347 0.000 0.806 1041 K CB 1.921 34.222 32.500 -0.332 0.000 1.227 1041 K HN 0.667 nan 8.250 nan 0.000 0.430 1042 S N 1.026 116.680 115.700 -0.076 0.000 2.578 1042 S HA 0.299 4.769 4.470 -0.000 0.000 0.285 1042 S C -1.773 172.890 174.600 0.106 0.000 1.126 1042 S CA -0.534 57.682 58.200 0.026 0.000 0.878 1042 S CB 1.009 64.293 63.200 0.139 0.000 1.091 1042 S HN 0.500 nan 8.310 nan 0.000 0.450 1043 S N 3.342 119.096 115.700 0.091 0.000 2.499 1043 S HA 0.366 4.836 4.470 -0.000 0.000 0.279 1043 S C 0.731 175.384 174.600 0.087 0.000 1.219 1043 S CA -0.572 57.627 58.200 -0.000 0.000 1.062 1043 S CB 0.190 63.380 63.200 -0.017 0.000 0.978 1043 S HN 0.674 nan 8.310 nan 0.000 0.489 1044 F N 0.609 120.672 119.950 0.188 0.000 2.802 1044 F HA 0.476 5.003 4.527 -0.000 0.000 0.300 1044 F C 0.355 176.279 175.800 0.207 0.000 1.168 1044 F CA -0.495 57.631 58.000 0.210 0.000 1.433 1044 F CB -0.238 38.864 39.000 0.170 0.000 1.115 1044 F HN 0.474 nan 8.300 nan 0.000 0.582 1045 D N -0.051 120.313 120.400 -0.059 0.000 2.721 1045 D HA 0.173 4.813 4.640 -0.000 0.000 0.221 1045 D C -1.695 174.527 176.300 -0.131 0.000 1.208 1045 D CA -0.648 53.337 54.000 -0.025 0.000 0.755 1045 D CB 1.058 41.932 40.800 0.123 0.000 1.732 1045 D HN -0.112 nan 8.370 nan 0.000 0.490 1046 K N 2.677 122.986 120.400 -0.152 0.000 2.357 1046 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 1046 K C 0.071 176.531 176.600 -0.234 0.000 1.069 1046 K CA -0.484 55.716 56.287 -0.144 0.000 0.994 1046 K CB 1.137 33.621 32.500 -0.026 0.000 1.411 1046 K HN 0.428 nan 8.250 nan 0.000 0.450 1047 A N 2.742 125.284 122.820 -0.464 0.000 2.327 1047 A HA -0.005 4.315 4.320 -0.000 0.000 0.228 1047 A C 0.753 178.242 177.584 -0.159 0.000 1.275 1047 A CA 0.064 51.877 52.037 -0.373 0.000 0.875 1047 A CB -0.762 17.861 19.000 -0.628 0.000 0.925 1047 A HN 0.832 nan 8.150 nan 0.000 0.493 1048 N N -1.675 116.985 118.700 -0.066 0.000 2.307 1048 N HA 0.110 4.850 4.740 -0.000 0.000 0.248 1048 N C -0.287 175.272 175.510 0.082 0.000 1.322 1048 N CA -0.776 52.310 53.050 0.060 0.000 0.861 1048 N CB 0.482 39.106 38.487 0.229 0.000 1.303 1048 N HN -0.050 nan 8.380 nan 0.000 0.498 1049 R N 0.734 121.252 120.500 0.031 0.000 2.811 1049 R HA 0.098 4.438 4.340 -0.000 0.000 0.265 1049 R C 0.950 177.269 176.300 0.032 0.000 1.026 1049 R CA 0.088 56.214 56.100 0.044 0.000 1.142 1049 R CB 0.408 30.725 30.300 0.028 0.000 1.027 1049 R HN 0.165 nan 8.270 nan 0.000 0.465 1050 S N 0.199 115.921 115.700 0.036 0.000 2.357 1050 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 1050 S C 1.017 175.603 174.600 -0.023 0.000 1.031 1050 S CA 0.937 59.143 58.200 0.010 0.000 0.982 1050 S CB 0.048 63.260 63.200 0.020 0.000 0.853 1050 S HN 0.631 nan 8.310 nan 0.000 0.458 1051 S N 0.015 115.702 115.700 -0.021 0.000 2.565 1051 S HA 0.402 4.872 4.470 -0.000 0.000 0.290 1051 S C 0.623 175.187 174.600 -0.061 0.000 1.150 1051 S CA -0.677 57.483 58.200 -0.067 0.000 1.058 1051 S CB 1.018 64.186 63.200 -0.052 0.000 1.032 1051 S HN 0.181 nan 8.310 nan 0.000 0.510 1052 I N 3.748 124.239 120.570 -0.133 0.000 2.830 1052 I HA 0.057 4.227 4.170 -0.000 0.000 0.263 1052 I C 1.341 177.503 176.117 0.075 0.000 1.230 1052 I CA 1.525 62.790 61.300 -0.058 0.000 1.480 1052 I CB -0.299 37.653 38.000 -0.079 0.000 1.095 1052 I HN 0.832 nan 8.210 nan 0.000 0.455 1053 H N -1.234 117.841 119.070 0.009 0.000 2.539 1053 H HA 0.289 4.845 4.556 -0.000 0.000 0.269 1053 H C 0.740 176.089 175.328 0.036 0.000 0.980 1053 H CA -0.351 55.708 56.048 0.017 0.000 1.152 1053 H CB 0.197 29.969 29.762 0.017 0.000 1.407 1053 H HN 0.185 nan 8.280 nan 0.000 0.564 1054 S N 0.897 116.682 115.700 0.141 0.000 2.610 1054 S HA 0.072 4.542 4.470 -0.000 0.000 0.273 1054 S C -0.226 174.457 174.600 0.138 0.000 1.274 1054 S CA -0.790 57.490 58.200 0.133 0.000 1.023 1054 S CB 0.908 64.166 63.200 0.098 0.000 0.962 1054 S HN 0.204 nan 8.310 nan 0.000 0.523 1055 F N 2.217 122.187 119.950 0.033 0.000 2.628 1055 F HA 0.077 4.604 4.527 -0.000 0.000 0.362 1055 F C 1.406 177.221 175.800 0.025 0.000 1.148 1055 F CA 0.644 58.659 58.000 0.025 0.000 1.352 1055 F CB 0.447 39.470 39.000 0.037 0.000 1.081 1055 F HN 0.603 nan 8.300 nan 0.000 0.605 1056 R N 2.422 122.359 120.500 -0.939 0.000 2.428 1056 R HA 0.432 4.772 4.340 -0.000 0.000 0.193 1056 R C 0.539 176.353 176.300 -0.810 0.000 0.852 1056 R CA 0.118 55.838 56.100 -0.634 0.000 1.055 1056 R CB 0.611 30.706 30.300 -0.343 0.000 1.343 1056 R HN 0.922 nan 8.270 nan 0.000 0.655 1057 G N -0.018 107.996 108.800 -1.310 0.000 2.302 1057 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.264 1057 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.264 1057 G C -1.371 173.405 174.900 -0.207 0.000 1.335 1057 G CA -0.818 43.999 45.100 -0.472 0.000 0.982 1057 G HN 0.293 nan 8.290 nan 0.000 0.473 1058 H N 0.571 119.674 119.070 0.054 0.000 2.562 1058 H HA 0.552 5.108 4.556 -0.000 0.000 0.249 1058 H C 0.915 176.332 175.328 0.149 0.000 1.195 1058 H CA 0.661 56.730 56.048 0.035 0.000 0.938 1058 H CB 0.490 30.146 29.762 -0.177 0.000 1.891 1058 H HN 1.976 nan 8.280 nan 0.000 0.595 1059 G N 0.472 109.423 108.800 0.251 0.000 2.785 1059 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.685 1059 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.685 1059 G C 0.562 175.622 174.900 0.268 0.000 1.480 1059 G CA -0.207 45.046 45.100 0.256 0.000 0.915 1059 G HN 0.380 nan 8.290 nan 0.000 0.576 1060 L N 0.524 121.835 121.223 0.147 0.000 2.353 1060 L HA 0.079 4.419 4.340 -0.000 0.000 0.220 1060 L C 2.220 179.020 176.870 -0.118 0.000 1.133 1060 L CA 2.923 57.617 54.840 -0.243 0.000 0.798 1060 L CB -0.458 41.430 42.059 -0.285 0.000 0.922 1060 L HN 0.871 nan 8.230 nan 0.000 0.445 1061 E N -1.462 118.773 120.200 0.058 0.000 2.008 1061 E HA -0.283 4.067 4.350 -0.000 0.000 0.191 1061 E C 2.141 178.804 176.600 0.105 0.000 0.986 1061 E CA 1.107 57.551 56.400 0.072 0.000 0.807 1061 E CB -0.496 29.270 29.700 0.110 0.000 0.766 1061 E HN 0.534 nan 8.360 nan 0.000 0.450 1062 Y N 0.974 121.319 120.300 0.076 0.000 2.315 1062 Y HA -0.139 4.411 4.550 -0.000 0.000 0.288 1062 Y C 1.802 177.755 175.900 0.089 0.000 1.154 1062 Y CA 1.781 59.934 58.100 0.089 0.000 1.229 1062 Y CB -0.545 38.002 38.460 0.146 0.000 0.980 1062 Y HN 0.189 nan 8.280 nan 0.000 0.540 1063 G N -0.486 108.453 108.800 0.232 0.000 2.575 1063 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 1063 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 1063 G C 1.644 176.576 174.900 0.054 0.000 1.262 1063 G CA 1.631 46.859 45.100 0.214 0.000 0.807 1063 G HN 0.269 nan 8.290 nan 0.000 0.567 1064 V N 1.393 121.280 119.914 -0.046 0.000 2.546 1064 V HA -0.230 3.890 4.120 -0.000 0.000 0.254 1064 V C 2.633 178.694 176.094 -0.056 0.000 1.076 1064 V CA 2.378 64.647 62.300 -0.051 0.000 1.087 1064 V CB -0.541 31.227 31.823 -0.090 0.000 0.674 1064 V HN 0.498 nan 8.190 nan 0.000 0.470 1065 K N 0.628 120.973 120.400 -0.093 0.000 1.973 1065 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 1065 K C 2.278 178.763 176.600 -0.192 0.000 1.045 1065 K CA 1.603 57.800 56.287 -0.151 0.000 0.937 1065 K CB -0.447 31.922 32.500 -0.218 0.000 0.721 1065 K HN 0.371 nan 8.250 nan 0.000 0.438 1066 A N 1.354 123.997 122.820 -0.295 0.000 1.978 1066 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 1066 A C 2.165 179.689 177.584 -0.102 0.000 1.170 1066 A CA 1.433 53.324 52.037 -0.243 0.000 0.636 1066 A CB -0.630 18.218 19.000 -0.253 0.000 0.810 1066 A HN 0.381 nan 8.150 nan 0.000 0.448 1067 L N -1.375 119.828 121.223 -0.034 0.000 2.072 1067 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 1067 L C 2.761 179.610 176.870 -0.035 0.000 1.079 1067 L CA 1.597 56.442 54.840 0.008 0.000 0.752 1067 L CB -0.460 41.653 42.059 0.090 0.000 0.906 1067 L HN 0.464 nan 8.230 nan 0.000 0.436 1068 R N 0.760 121.236 120.500 -0.040 0.000 2.127 1068 R HA -0.237 4.103 4.340 -0.000 0.000 0.238 1068 R C 2.250 178.513 176.300 -0.062 0.000 1.134 1068 R CA 1.565 57.639 56.100 -0.042 0.000 0.975 1068 R CB -0.015 30.259 30.300 -0.045 0.000 0.865 1068 R HN 0.023 nan 8.270 nan 0.000 0.447 1069 K N -0.049 120.301 120.400 -0.084 0.000 2.211 1069 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 1069 K C 1.639 178.187 176.600 -0.087 0.000 1.050 1069 K CA 1.165 57.396 56.287 -0.094 0.000 0.945 1069 K CB 0.028 32.466 32.500 -0.104 0.000 0.732 1069 K HN 0.081 nan 8.250 nan 0.000 0.451 1070 V N 0.689 120.544 119.914 -0.098 0.000 2.346 1070 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 1070 V C 2.304 178.391 176.094 -0.012 0.000 1.037 1070 V CA 1.758 63.999 62.300 -0.099 0.000 1.029 1070 V CB -0.422 31.127 31.823 -0.457 0.000 0.663 1070 V HN 0.364 nan 8.190 nan 0.000 0.454 1071 K N -0.007 120.374 120.400 -0.032 0.000 2.362 1071 K HA -0.202 4.118 4.320 -0.000 0.000 0.200 1071 K C 2.047 178.642 176.600 -0.008 0.000 1.046 1071 K CA 1.456 57.747 56.287 0.007 0.000 0.952 1071 K CB 0.114 32.622 32.500 0.012 0.000 0.753 1071 K HN 0.636 nan 8.250 nan 0.000 0.466 1072 E N 0.771 120.942 120.200 -0.047 0.000 2.022 1072 E HA -0.168 4.181 4.350 -0.000 0.000 0.190 1072 E C 1.683 178.194 176.600 -0.148 0.000 0.973 1072 E CA 0.587 56.939 56.400 -0.081 0.000 0.816 1072 E CB -0.065 29.581 29.700 -0.090 0.000 0.781 1072 E HN 0.306 nan 8.360 nan 0.000 0.456 1073 E N -1.222 118.824 120.200 -0.257 0.000 2.333 1073 E HA -0.150 4.200 4.350 -0.000 0.000 0.198 1073 E C 0.795 176.925 176.600 -0.783 0.000 1.007 1073 E CA 0.837 56.911 56.400 -0.544 0.000 0.845 1073 E CB 0.126 29.377 29.700 -0.749 0.000 0.766 1073 E HN 0.262 nan 8.360 nan 0.000 0.507 1074 F N -1.688 118.208 119.950 -0.089 0.000 2.817 1074 F HA 0.320 4.847 4.527 -0.000 0.000 0.333 1074 F C 1.227 176.996 175.800 -0.051 0.000 1.085 1074 F CA 0.259 58.212 58.000 -0.077 0.000 1.170 1074 F CB 1.047 39.985 39.000 -0.104 0.000 1.066 1074 F HN 0.009 nan 8.300 nan 0.000 0.564 1075 G N 1.865 110.715 108.800 0.083 0.000 2.283 1075 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.280 1075 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.280 1075 G C -0.342 174.611 174.900 0.088 0.000 1.029 1075 G CA -0.066 45.071 45.100 0.061 0.000 0.840 1075 G HN 0.136 nan 8.290 nan 0.000 0.505 1076 L N -0.022 121.267 121.223 0.110 0.000 2.325 1076 L HA 0.478 4.818 4.340 -0.000 0.000 0.279 1076 L C 1.027 177.964 176.870 0.112 0.000 1.054 1076 L CA -0.666 54.245 54.840 0.119 0.000 0.804 1076 L CB 1.210 43.346 42.059 0.129 0.000 1.200 1076 L HN 0.144 nan 8.230 nan 0.000 0.436 1077 K N 3.048 123.520 120.400 0.120 0.000 2.414 1077 K HA 0.318 4.638 4.320 -0.000 0.000 0.272 1077 K C -0.601 176.077 176.600 0.129 0.000 0.993 1077 K CA -0.224 56.124 56.287 0.102 0.000 0.964 1077 K CB 0.690 33.241 32.500 0.085 0.000 0.925 1077 K HN 0.315 nan 8.250 nan 0.000 0.487 1078 I N 0.797 121.433 120.570 0.111 0.000 2.797 1078 I HA 0.333 4.503 4.170 -0.000 0.000 0.307 1078 I C 0.232 176.408 176.117 0.099 0.000 1.033 1078 I CA -0.466 60.920 61.300 0.144 0.000 1.071 1078 I CB 1.777 39.859 38.000 0.137 0.000 1.255 1078 I HN 0.570 nan 8.210 nan 0.000 0.445 1079 T N 2.120 116.736 114.554 0.104 0.000 3.097 1079 T HA 0.558 4.908 4.350 -0.000 0.000 0.332 1079 T C -1.136 173.612 174.700 0.081 0.000 1.269 1079 T CA -0.213 61.924 62.100 0.061 0.000 1.076 1079 T CB 1.495 70.368 68.868 0.009 0.000 1.209 1079 T HN 0.867 nan 8.240 nan 0.000 0.474 1080 T N 2.663 117.265 114.554 0.080 0.000 2.853 1080 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 1080 T C -1.942 172.763 174.700 0.007 0.000 1.307 1080 T CA -0.714 61.435 62.100 0.083 0.000 1.019 1080 T CB 1.437 70.441 68.868 0.226 0.000 1.264 1080 T HN 0.815 nan 8.240 nan 0.000 0.497 1081 D N 3.028 123.355 120.400 -0.122 0.000 2.225 1081 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 1081 D C 0.249 176.271 176.300 -0.463 0.000 1.052 1081 D CA -0.590 53.271 54.000 -0.231 0.000 0.909 1081 D CB 1.262 41.932 40.800 -0.217 0.000 1.186 1081 D HN 0.744 nan 8.370 nan 0.000 0.431 1082 I N -1.935 118.398 120.570 -0.394 0.000 2.562 1082 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 1082 I C 0.091 175.860 176.117 -0.580 0.000 1.003 1082 I CA -0.863 60.167 61.300 -0.451 0.000 1.127 1082 I CB 2.022 39.905 38.000 -0.194 0.000 1.304 1082 I HN 0.319 nan 8.210 nan 0.000 0.446 1083 H N 2.437 121.461 119.070 -0.077 0.000 2.695 1083 H HA 0.412 4.968 4.556 -0.000 0.000 0.267 1083 H C -0.284 175.013 175.328 -0.052 0.000 0.973 1083 H CA 0.116 56.132 56.048 -0.054 0.000 1.223 1083 H CB 0.744 30.490 29.762 -0.027 0.000 1.442 1083 H HN 0.650 nan 8.280 nan 0.000 0.478 1084 E N 0.300 120.446 120.200 -0.090 0.000 2.317 1084 E HA 0.282 4.632 4.350 -0.000 0.000 0.270 1084 E C 0.227 176.675 176.600 -0.253 0.000 0.885 1084 E CA -0.456 55.884 56.400 -0.101 0.000 0.760 1084 E CB 2.829 32.548 29.700 0.033 0.000 1.227 1084 E HN -0.136 nan 8.360 nan 0.000 0.434 1085 S N 1.937 117.606 115.700 -0.052 0.000 2.401 1085 S HA -0.218 4.252 4.470 -0.000 0.000 0.236 1085 S C 1.636 176.214 174.600 -0.037 0.000 1.058 1085 S CA 2.218 60.411 58.200 -0.012 0.000 1.151 1085 S CB -0.441 62.812 63.200 0.088 0.000 1.049 1085 S HN 0.811 nan 8.310 nan 0.000 0.432 1086 W N 1.851 123.180 121.300 0.048 0.000 2.336 1086 W HA -0.219 4.441 4.660 -0.000 0.000 0.277 1086 W C 1.302 177.841 176.519 0.034 0.000 1.211 1086 W CA 1.204 58.572 57.345 0.038 0.000 1.187 1086 W CB -0.954 28.528 29.460 0.037 0.000 1.132 1086 W HN 0.449 nan 8.180 nan 0.000 0.562 1087 Q N 0.800 120.162 119.800 -0.729 0.000 2.311 1087 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 1087 Q C 2.749 178.599 176.000 -0.250 0.000 0.954 1087 Q CA 1.183 56.576 55.803 -0.684 0.000 0.885 1087 Q CB -0.317 27.918 28.738 -0.840 0.000 0.963 1087 Q HN 0.318 nan 8.270 nan 0.000 0.471 1088 A N 1.930 124.657 122.820 -0.154 0.000 1.884 1088 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 1088 A C 2.033 179.600 177.584 -0.029 0.000 1.197 1088 A CA 1.911 53.908 52.037 -0.065 0.000 0.637 1088 A CB -0.644 18.338 19.000 -0.029 0.000 0.827 1088 A HN 0.440 nan 8.150 nan 0.000 0.450 1089 E N -0.368 119.833 120.200 0.002 0.000 2.012 1089 E HA -0.162 4.188 4.350 -0.000 0.000 0.197 1089 E C -0.524 176.083 176.600 0.012 0.000 1.007 1089 E CA 1.645 58.058 56.400 0.022 0.000 0.816 1089 E CB -0.879 28.853 29.700 0.053 0.000 0.762 1089 E HN 0.488 nan 8.360 nan 0.000 0.451 1090 P HA -0.098 nan 4.420 nan 0.000 0.223 1090 P C 1.520 178.789 177.300 -0.051 0.000 1.144 1090 P CA 0.933 64.032 63.100 -0.002 0.000 0.783 1090 P CB 0.093 31.814 31.700 0.034 0.000 0.771 1091 V N 0.456 120.329 119.914 -0.068 0.000 2.685 1091 V HA 0.047 4.167 4.120 -0.000 0.000 0.244 1091 V C 2.582 178.670 176.094 -0.009 0.000 1.054 1091 V CA 1.412 63.677 62.300 -0.058 0.000 1.076 1091 V CB -1.352 30.446 31.823 -0.042 0.000 0.725 1091 V HN 0.053 nan 8.190 nan 0.000 0.467 1092 A N -0.253 122.564 122.820 -0.004 0.000 2.259 1092 A HA -0.135 4.185 4.320 -0.000 0.000 0.212 1092 A C 1.875 179.466 177.584 0.012 0.000 1.178 1092 A CA 1.121 53.164 52.037 0.011 0.000 0.734 1092 A CB -0.465 18.542 19.000 0.012 0.000 0.774 1092 A HN 0.660 nan 8.150 nan 0.000 0.481 1093 E N -1.658 118.546 120.200 0.006 0.000 2.452 1093 E HA 0.089 4.439 4.350 -0.000 0.000 0.197 1093 E C 1.258 177.863 176.600 0.008 0.000 1.022 1093 E CA 0.595 56.999 56.400 0.006 0.000 0.890 1093 E CB 0.486 30.186 29.700 0.001 0.000 0.918 1093 E HN 0.391 nan 8.360 nan 0.000 0.496 1094 V N -0.432 119.490 119.914 0.012 0.000 3.480 1094 V HA 0.385 4.505 4.120 -0.000 0.000 0.263 1094 V C -0.309 175.808 176.094 0.039 0.000 1.442 1094 V CA 0.232 62.543 62.300 0.019 0.000 1.053 1094 V CB 1.103 32.934 31.823 0.013 0.000 0.846 1094 V HN 0.083 nan 8.190 nan 0.000 0.440 1095 A N 0.110 122.956 122.820 0.044 0.000 2.276 1095 A HA 0.491 4.811 4.320 -0.000 0.000 0.316 1095 A C 0.527 178.139 177.584 0.047 0.000 1.229 1095 A CA -0.154 51.917 52.037 0.056 0.000 0.851 1095 A CB 0.531 19.571 19.000 0.067 0.000 1.165 1095 A HN 0.389 nan 8.150 nan 0.000 0.513 1096 D N 1.412 121.842 120.400 0.050 0.000 2.234 1096 D HA 0.039 4.679 4.640 -0.000 0.000 0.205 1096 D C 0.126 176.454 176.300 0.046 0.000 0.962 1096 D CA 1.530 55.559 54.000 0.047 0.000 0.855 1096 D CB 0.298 41.129 40.800 0.051 0.000 0.951 1096 D HN 0.561 nan 8.370 nan 0.000 0.500 1097 I N 1.433 122.023 120.570 0.034 0.000 2.478 1097 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 1097 I C -0.432 175.697 176.117 0.020 0.000 1.042 1097 I CA -0.630 60.684 61.300 0.024 0.000 1.067 1097 I CB 2.693 40.670 38.000 -0.039 0.000 1.233 1097 I HN -0.321 nan 8.210 nan 0.000 0.431 1098 I N 5.708 126.293 120.570 0.025 0.000 2.325 1098 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 1098 I C 0.134 176.246 176.117 -0.009 0.000 1.019 1098 I CA -0.249 61.057 61.300 0.010 0.000 1.302 1098 I CB 1.181 39.186 38.000 0.008 0.000 1.401 1098 I HN 0.588 nan 8.210 nan 0.000 0.485 1099 Q N 6.407 126.188 119.800 -0.032 0.000 2.257 1099 Q HA 0.400 4.740 4.340 -0.000 0.000 0.255 1099 Q C -1.044 174.901 176.000 -0.092 0.000 0.920 1099 Q CA -0.755 55.011 55.803 -0.062 0.000 0.927 1099 Q CB 1.393 30.093 28.738 -0.064 0.000 1.229 1099 Q HN 0.481 nan 8.270 nan 0.000 0.433 1100 I N 6.721 127.238 120.570 -0.089 0.000 2.312 1100 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 1100 I C -2.169 173.878 176.117 -0.116 0.000 1.008 1100 I CA -2.685 58.564 61.300 -0.085 0.000 1.226 1100 I CB 0.762 38.732 38.000 -0.050 0.000 1.371 1100 I HN 0.479 nan 8.210 nan 0.000 0.468 1101 P HA 0.022 nan 4.420 nan 0.000 0.266 1101 P C 0.722 177.927 177.300 -0.158 0.000 1.193 1101 P CA 0.193 63.210 63.100 -0.137 0.000 0.770 1101 P CB 0.862 32.547 31.700 -0.025 0.000 0.836 1102 A N 2.972 125.605 122.820 -0.311 0.000 1.884 1102 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 1102 A C 1.651 179.182 177.584 -0.088 0.000 1.197 1102 A CA 1.943 53.781 52.037 -0.333 0.000 0.637 1102 A CB -1.744 16.930 19.000 -0.542 0.000 0.827 1102 A HN 0.540 nan 8.150 nan 0.000 0.450 1103 F N -0.366 119.640 119.950 0.092 0.000 2.451 1103 F HA 0.032 4.559 4.527 -0.000 0.000 0.299 1103 F C 1.650 177.564 175.800 0.189 0.000 1.101 1103 F CA 0.512 58.645 58.000 0.222 0.000 1.436 1103 F CB -0.515 38.559 39.000 0.123 0.000 1.074 1103 F HN 0.101 nan 8.300 nan 0.000 0.553 1104 L N -0.638 120.736 121.223 0.251 0.000 2.640 1104 L HA 0.076 4.415 4.340 -0.000 0.000 0.230 1104 L C 2.055 178.997 176.870 0.120 0.000 1.123 1104 L CA 0.006 54.947 54.840 0.168 0.000 0.900 1104 L CB -0.722 41.405 42.059 0.114 0.000 1.146 1104 L HN 0.281 nan 8.230 nan 0.000 0.484 1105 C N -0.965 118.400 119.300 0.108 0.000 2.413 1105 C HA -0.038 4.422 4.460 -0.000 0.000 0.292 1105 C C 2.402 177.443 174.990 0.084 0.000 1.435 1105 C CA 0.091 59.137 59.018 0.046 0.000 1.791 1105 C CB -0.841 26.874 27.740 -0.041 0.000 1.784 1105 C HN 0.442 nan 8.230 nan 0.000 0.548 1106 R N -0.279 120.312 120.500 0.152 0.000 2.282 1106 R HA 0.154 4.494 4.340 -0.000 0.000 0.195 1106 R C 0.525 176.869 176.300 0.073 0.000 0.909 1106 R CA 0.243 56.418 56.100 0.124 0.000 1.039 1106 R CB -0.279 30.125 30.300 0.173 0.000 1.015 1106 R HN 0.595 nan 8.270 nan 0.000 0.513 1107 Q N 1.587 121.430 119.800 0.073 0.000 2.409 1107 Q HA 0.052 4.392 4.340 -0.000 0.000 0.240 1107 Q C 0.766 176.789 176.000 0.040 0.000 1.226 1107 Q CA 0.272 56.106 55.803 0.052 0.000 0.895 1107 Q CB 0.300 29.073 28.738 0.059 0.000 1.491 1107 Q HN 0.061 nan 8.270 nan 0.000 0.509 1108 T N 1.581 116.153 114.554 0.030 0.000 2.620 1108 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 1108 T C 0.909 175.630 174.700 0.035 0.000 1.044 1108 T CA 1.948 64.062 62.100 0.024 0.000 1.161 1108 T CB 0.050 68.923 68.868 0.009 0.000 0.862 1108 T HN 0.495 nan 8.240 nan 0.000 0.438 1109 D N 0.561 120.985 120.400 0.039 0.000 2.178 1109 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 1109 D C 1.993 178.318 176.300 0.043 0.000 0.980 1109 D CA 0.468 54.496 54.000 0.047 0.000 0.842 1109 D CB -0.436 40.395 40.800 0.053 0.000 0.948 1109 D HN 0.206 nan 8.370 nan 0.000 0.472 1110 L N 0.333 121.577 121.223 0.036 0.000 2.093 1110 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 1110 L C 2.087 178.966 176.870 0.016 0.000 1.085 1110 L CA 1.206 56.058 54.840 0.020 0.000 0.755 1110 L CB -0.286 41.785 42.059 0.020 0.000 0.904 1110 L HN -0.009 nan 8.230 nan 0.000 0.435 1111 L N -1.832 119.407 121.223 0.026 0.000 2.044 1111 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 1111 L C 2.324 179.218 176.870 0.040 0.000 1.075 1111 L CA 0.596 55.452 54.840 0.028 0.000 0.747 1111 L CB -0.558 41.518 42.059 0.029 0.000 0.903 1111 L HN 0.213 nan 8.230 nan 0.000 0.435 1112 L N 0.012 121.267 121.223 0.053 0.000 2.131 1112 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 1112 L C 2.719 179.620 176.870 0.052 0.000 1.092 1112 L CA 1.827 56.710 54.840 0.070 0.000 0.759 1112 L CB -1.148 40.967 42.059 0.093 0.000 0.903 1112 L HN 0.176 nan 8.230 nan 0.000 0.435 1113 A N -0.606 122.239 122.820 0.042 0.000 1.877 1113 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 1113 A C 2.487 180.084 177.584 0.022 0.000 1.186 1113 A CA 1.717 53.774 52.037 0.033 0.000 0.620 1113 A CB -0.916 18.100 19.000 0.026 0.000 0.822 1113 A HN 0.365 nan 8.150 nan 0.000 0.443 1114 A N -0.405 122.424 122.820 0.015 0.000 1.969 1114 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 1114 A C 2.410 180.008 177.584 0.023 0.000 1.169 1114 A CA 1.823 53.867 52.037 0.012 0.000 0.635 1114 A CB -0.788 18.216 19.000 0.006 0.000 0.810 1114 A HN 0.988 nan 8.150 nan 0.000 0.445 1115 A N 1.023 123.861 122.820 0.030 0.000 1.929 1115 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 1115 A C 2.053 179.651 177.584 0.023 0.000 1.176 1115 A CA 1.694 53.750 52.037 0.032 0.000 0.628 1115 A CB -0.435 18.591 19.000 0.043 0.000 0.816 1115 A HN 0.700 nan 8.150 nan 0.000 0.444 1116 K N -0.007 120.407 120.400 0.023 0.000 2.288 1116 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 1116 K C 1.602 178.212 176.600 0.016 0.000 1.048 1116 K CA 1.681 57.977 56.287 0.016 0.000 0.956 1116 K CB -0.860 31.652 32.500 0.020 0.000 0.746 1116 K HN 0.416 nan 8.250 nan 0.000 0.461 1117 T N -2.753 111.813 114.554 0.019 0.000 3.007 1117 T HA 0.061 4.411 4.350 -0.000 0.000 0.270 1117 T C 1.736 176.447 174.700 0.018 0.000 1.107 1117 T CA 0.943 63.053 62.100 0.018 0.000 1.118 1117 T CB -0.472 68.406 68.868 0.018 0.000 0.889 1117 T HN 0.554 nan 8.240 nan 0.000 0.506 1118 G N 1.313 110.124 108.800 0.019 0.000 2.253 1118 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.251 1118 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.251 1118 G C 0.427 175.343 174.900 0.028 0.000 0.998 1118 G CA 0.037 45.148 45.100 0.019 0.000 0.621 1118 G HN 0.648 nan 8.290 nan 0.000 0.524 1119 R N 0.903 121.422 120.500 0.031 0.000 2.738 1119 R HA 0.677 5.017 4.340 -0.000 0.000 0.275 1119 R C 0.961 177.295 176.300 0.056 0.000 1.121 1119 R CA 0.268 56.393 56.100 0.042 0.000 1.207 1119 R CB -0.235 30.087 30.300 0.037 0.000 1.141 1119 R HN 0.760 nan 8.270 nan 0.000 0.571 1120 A N 0.604 123.471 122.820 0.078 0.000 2.386 1120 A HA 0.391 4.710 4.320 -0.000 0.000 0.248 1120 A C -0.320 177.332 177.584 0.114 0.000 1.082 1120 A CA -0.355 51.757 52.037 0.124 0.000 0.789 1120 A CB 0.553 19.668 19.000 0.192 0.000 1.025 1120 A HN 0.317 nan 8.150 nan 0.000 0.490 1121 V N 2.522 122.524 119.914 0.147 0.000 2.483 1121 V HA 0.358 4.478 4.120 -0.000 0.000 0.297 1121 V C -0.527 175.667 176.094 0.168 0.000 1.027 1121 V CA -0.740 61.627 62.300 0.111 0.000 0.855 1121 V CB 1.668 33.533 31.823 0.070 0.000 0.995 1121 V HN 0.919 nan 8.190 nan 0.000 0.424 1122 N N 4.098 122.855 118.700 0.094 0.000 2.524 1122 N HA 0.424 5.164 4.740 -0.000 0.000 0.261 1122 N C -1.090 174.416 175.510 -0.008 0.000 0.998 1122 N CA -0.247 52.849 53.050 0.076 0.000 0.915 1122 N CB 1.719 40.186 38.487 -0.033 0.000 1.187 1122 N HN 0.373 nan 8.380 nan 0.000 0.507 1123 V N 4.174 124.087 119.914 -0.002 0.000 2.406 1123 V HA 0.305 4.424 4.120 -0.000 0.000 0.272 1123 V C 0.347 176.373 176.094 -0.114 0.000 1.043 1123 V CA -0.696 61.571 62.300 -0.055 0.000 0.915 1123 V CB 0.896 32.701 31.823 -0.030 0.000 0.988 1123 V HN 0.441 nan 8.190 nan 0.000 0.466 1124 K N 4.249 124.538 120.400 -0.185 0.000 2.349 1124 K HA 0.177 4.497 4.320 -0.000 0.000 0.288 1124 K C 0.113 176.563 176.600 -0.250 0.000 1.058 1124 K CA -0.229 55.897 56.287 -0.269 0.000 0.953 1124 K CB 0.669 32.947 32.500 -0.370 0.000 0.997 1124 K HN 0.612 nan 8.250 nan 0.000 0.477 1125 K N 1.646 121.899 120.400 -0.244 0.000 2.447 1125 K HA 0.041 4.361 4.320 -0.000 0.000 0.281 1125 K C 0.305 176.685 176.600 -0.365 0.000 1.031 1125 K CA 0.012 56.140 56.287 -0.265 0.000 1.019 1125 K CB 0.375 32.738 32.500 -0.228 0.000 0.918 1125 K HN 0.697 nan 8.250 nan 0.000 0.476 1126 G N 3.264 111.756 108.800 -0.513 0.000 2.441 1126 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.243 1126 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.243 1126 G C 0.176 174.663 174.900 -0.690 0.000 1.281 1126 G CA -0.512 44.130 45.100 -0.762 0.000 0.854 1126 G HN 0.819 nan 8.290 nan 0.000 0.560 1127 Q N 0.722 120.316 119.800 -0.343 0.000 2.449 1127 Q HA -0.131 4.209 4.340 -0.000 0.000 0.214 1127 Q C 1.544 177.518 176.000 -0.044 0.000 0.986 1127 Q CA 1.637 57.376 55.803 -0.107 0.000 0.893 1127 Q CB -0.277 28.524 28.738 0.106 0.000 0.940 1127 Q HN 0.839 nan 8.270 nan 0.000 0.477 1128 F N -3.383 116.582 119.950 0.026 0.000 2.704 1128 F HA 0.364 4.891 4.527 -0.000 0.000 0.304 1128 F C 0.236 176.020 175.800 -0.027 0.000 1.094 1128 F CA -0.898 57.110 58.000 0.013 0.000 1.275 1128 F CB 0.129 39.151 39.000 0.036 0.000 1.073 1128 F HN -0.134 nan 8.300 nan 0.000 0.586 1129 L N 2.132 123.073 121.223 -0.470 0.000 2.312 1129 L HA 0.713 5.053 4.340 -0.000 0.000 0.281 1129 L C 0.232 176.929 176.870 -0.289 0.000 1.070 1129 L CA -0.863 53.795 54.840 -0.304 0.000 0.805 1129 L CB 1.118 42.920 42.059 -0.428 0.000 1.174 1129 L HN 0.224 nan 8.230 nan 0.000 0.434 1130 A N 5.964 128.596 122.820 -0.313 0.000 2.354 1130 A HA 0.516 4.836 4.320 -0.000 0.000 0.269 1130 A C -1.786 175.369 177.584 -0.715 0.000 1.109 1130 A CA -1.174 50.486 52.037 -0.628 0.000 0.800 1130 A CB 0.030 18.557 19.000 -0.789 0.000 1.045 1130 A HN 0.749 nan 8.150 nan 0.000 0.489 1131 P HA -0.222 nan 4.420 nan 0.000 0.217 1131 P C 0.932 178.177 177.300 -0.092 0.000 1.158 1131 P CA 2.389 65.257 63.100 -0.386 0.000 0.887 1131 P CB -0.142 31.357 31.700 -0.335 0.000 0.792 1132 W N -0.923 120.493 121.300 0.193 0.000 2.699 1132 W HA 0.052 4.712 4.660 -0.000 0.000 0.249 1132 W C 0.796 177.403 176.519 0.147 0.000 1.280 1132 W CA 0.489 58.021 57.345 0.311 0.000 1.345 1132 W CB -1.609 27.986 29.460 0.224 0.000 1.128 1132 W HN -0.084 nan 8.180 nan 0.000 0.642 1133 D N 0.745 121.175 120.400 0.050 0.000 2.340 1133 D HA -0.062 4.578 4.640 -0.000 0.000 0.220 1133 D C 1.851 178.127 176.300 -0.041 0.000 1.039 1133 D CA 1.508 55.525 54.000 0.027 0.000 0.866 1133 D CB -0.084 40.715 40.800 -0.002 0.000 0.913 1133 D HN 0.352 nan 8.370 nan 0.000 0.523 1134 T N -2.213 112.345 114.554 0.007 0.000 3.113 1134 T HA 0.006 4.356 4.350 -0.000 0.000 0.256 1134 T C 1.702 176.295 174.700 -0.180 0.000 1.131 1134 T CA 0.231 62.338 62.100 0.011 0.000 1.074 1134 T CB 0.394 69.362 68.868 0.166 0.000 0.944 1134 T HN 0.011 nan 8.240 nan 0.000 0.516 1135 K N 1.490 121.563 120.400 -0.546 0.000 2.026 1135 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 1135 K C 2.061 178.314 176.600 -0.578 0.000 1.048 1135 K CA 1.370 56.894 56.287 -1.271 0.000 0.929 1135 K CB -0.173 31.340 32.500 -1.646 0.000 0.713 1135 K HN 0.200 nan 8.250 nan 0.000 0.439 1136 N N 0.567 119.063 118.700 -0.340 0.000 2.223 1136 N HA -0.135 4.605 4.740 -0.000 0.000 0.185 1136 N C 1.774 177.201 175.510 -0.139 0.000 1.016 1136 N CA 1.061 53.993 53.050 -0.197 0.000 0.863 1136 N CB -0.150 38.263 38.487 -0.124 0.000 0.983 1136 N HN 0.041 nan 8.380 nan 0.000 0.429 1137 V N 0.767 120.606 119.914 -0.125 0.000 2.343 1137 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 1137 V C 2.405 178.470 176.094 -0.049 0.000 1.051 1137 V CA 1.135 63.398 62.300 -0.063 0.000 1.036 1137 V CB -0.443 31.356 31.823 -0.041 0.000 0.654 1137 V HN 0.060 nan 8.190 nan 0.000 0.451 1138 V N -0.197 119.668 119.914 -0.080 0.000 2.548 1138 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 1138 V C 2.396 178.475 176.094 -0.025 0.000 1.055 1138 V CA 1.995 64.277 62.300 -0.030 0.000 1.065 1138 V CB -0.543 31.275 31.823 -0.009 0.000 0.681 1138 V HN 0.636 nan 8.190 nan 0.000 0.462 1139 E N 0.357 120.514 120.200 -0.072 0.000 2.110 1139 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 1139 E C 2.242 178.862 176.600 0.034 0.000 0.988 1139 E CA 1.201 57.584 56.400 -0.028 0.000 0.804 1139 E CB 0.039 29.691 29.700 -0.081 0.000 0.745 1139 E HN 0.587 nan 8.360 nan 0.000 0.458 1140 K N 0.276 120.679 120.400 0.005 0.000 1.985 1140 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 1140 K C 2.330 178.996 176.600 0.109 0.000 1.047 1140 K CA 1.311 57.623 56.287 0.042 0.000 0.932 1140 K CB -0.227 32.277 32.500 0.006 0.000 0.716 1140 K HN 0.162 nan 8.250 nan 0.000 0.439 1141 L N 1.362 122.625 121.223 0.065 0.000 2.013 1141 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 1141 L C 2.445 179.361 176.870 0.076 0.000 1.073 1141 L CA 1.559 56.438 54.840 0.065 0.000 0.753 1141 L CB -0.466 41.619 42.059 0.044 0.000 0.890 1141 L HN 0.203 nan 8.230 nan 0.000 0.432 1142 K N -0.665 119.781 120.400 0.078 0.000 2.057 1142 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 1142 K C 2.087 178.740 176.600 0.087 0.000 1.049 1142 K CA 1.515 57.843 56.287 0.068 0.000 0.931 1142 K CB -0.328 32.210 32.500 0.064 0.000 0.714 1142 K HN 0.083 nan 8.250 nan 0.000 0.440 1143 F N 1.230 121.175 119.950 -0.007 0.000 2.250 1143 F HA -0.128 4.399 4.527 -0.000 0.000 0.301 1143 F C 1.759 177.560 175.800 0.000 0.000 1.077 1143 F CA 1.505 59.502 58.000 -0.005 0.000 1.348 1143 F CB -0.186 38.809 39.000 -0.008 0.000 1.040 1143 F HN -0.007 nan 8.300 nan 0.000 0.509 1144 G N -1.325 107.538 108.800 0.105 0.000 3.233 1144 G HA2 0.329 4.289 3.960 -0.000 0.000 0.227 1144 G HA3 0.329 4.289 3.960 -0.000 0.000 0.227 1144 G C 1.270 176.160 174.900 -0.017 0.000 1.175 1144 G CA 0.238 45.360 45.100 0.036 0.000 0.781 1144 G HN 0.835 nan 8.290 nan 0.000 0.542 1145 G N -1.168 107.607 108.800 -0.042 0.000 2.157 1145 G HA2 0.077 4.037 3.960 -0.000 0.000 0.248 1145 G HA3 0.077 4.037 3.960 -0.000 0.000 0.248 1145 G C 0.639 175.534 174.900 -0.007 0.000 0.979 1145 G CA 0.204 45.282 45.100 -0.037 0.000 0.650 1145 G HN 1.369 nan 8.290 nan 0.000 0.529 1146 A N -0.513 122.313 122.820 0.011 0.000 2.445 1146 A HA 0.696 5.016 4.320 -0.000 0.000 0.242 1146 A C 1.097 178.688 177.584 0.012 0.000 1.075 1146 A CA 1.437 53.486 52.037 0.019 0.000 0.777 1146 A CB 0.398 19.417 19.000 0.032 0.000 1.013 1146 A HN 0.497 nan 8.150 nan 0.000 0.493 1147 K N 0.306 120.713 120.400 0.011 0.000 2.410 1147 K HA 0.124 4.444 4.320 -0.000 0.000 0.204 1147 K C 0.389 176.979 176.600 -0.016 0.000 1.268 1147 K CA 0.339 56.626 56.287 0.000 0.000 0.896 1147 K CB 0.268 32.770 32.500 0.003 0.000 1.401 1147 K HN 0.772 nan 8.250 nan 0.000 0.479 1148 E N 2.316 122.512 120.200 -0.007 0.000 2.001 1148 E HA 0.232 4.582 4.350 -0.000 0.000 0.279 1148 E C -1.145 175.428 176.600 -0.046 0.000 1.045 1148 E CA -0.177 56.195 56.400 -0.046 0.000 0.833 1148 E CB 0.271 29.992 29.700 0.036 0.000 1.077 1148 E HN 0.124 nan 8.360 nan 0.000 0.397 1149 I N 4.502 124.976 120.570 -0.159 0.000 2.474 1149 I HA 0.340 4.510 4.170 -0.000 0.000 0.294 1149 I C -0.972 174.996 176.117 -0.248 0.000 1.005 1149 I CA -0.917 60.332 61.300 -0.085 0.000 1.113 1149 I CB 1.141 39.129 38.000 -0.021 0.000 1.289 1149 I HN 0.481 nan 8.210 nan 0.000 0.436 1150 Y N 5.315 125.616 120.300 0.002 0.000 2.499 1150 Y HA 0.664 5.214 4.550 -0.000 0.000 0.347 1150 Y C -0.552 175.336 175.900 -0.020 0.000 0.987 1150 Y CA -0.823 57.269 58.100 -0.014 0.000 1.044 1150 Y CB 1.903 40.345 38.460 -0.030 0.000 1.245 1150 Y HN 0.251 nan 8.280 nan 0.000 0.461 1151 L N 2.329 123.630 121.223 0.131 0.000 2.362 1151 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 1151 L C -0.784 176.089 176.870 0.005 0.000 0.998 1151 L CA -0.564 54.304 54.840 0.048 0.000 0.820 1151 L CB 2.230 44.321 42.059 0.054 0.000 1.270 1151 L HN 0.645 nan 8.230 nan 0.000 0.415 1152 T N 1.110 115.621 114.554 -0.073 0.000 2.779 1152 T HA 0.240 4.590 4.350 -0.000 0.000 0.280 1152 T C -0.409 174.188 174.700 -0.173 0.000 0.987 1152 T CA -0.464 61.556 62.100 -0.133 0.000 0.966 1152 T CB 1.725 70.448 68.868 -0.243 0.000 0.933 1152 T HN 0.413 nan 8.240 nan 0.000 0.442 1153 E N 2.552 122.679 120.200 -0.121 0.000 2.223 1153 E HA 0.286 4.636 4.350 -0.000 0.000 0.282 1153 E C 0.499 176.979 176.600 -0.201 0.000 1.046 1153 E CA -0.507 55.819 56.400 -0.123 0.000 0.857 1153 E CB 0.450 30.142 29.700 -0.014 0.000 1.055 1153 E HN 0.618 nan 8.360 nan 0.000 0.409 1154 R N 3.050 123.410 120.500 -0.234 0.000 2.592 1154 R HA 0.485 4.825 4.340 -0.000 0.000 0.439 1154 R C 0.149 176.346 176.300 -0.172 0.000 0.995 1154 R CA -0.164 55.783 56.100 -0.255 0.000 1.141 1154 R CB 0.091 30.180 30.300 -0.352 0.000 1.495 1154 R HN 0.637 nan 8.270 nan 0.000 0.579 1155 G N 0.023 108.730 108.800 -0.156 0.000 2.663 1155 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.686 1155 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.686 1155 G C -0.843 173.985 174.900 -0.120 0.000 1.246 1155 G CA -0.446 44.579 45.100 -0.124 0.000 0.795 1155 G HN 0.187 nan 8.290 nan 0.000 0.627 1156 T N 0.909 115.411 114.554 -0.086 0.000 2.908 1156 T HA 0.679 5.029 4.350 -0.000 0.000 0.290 1156 T C 0.491 175.216 174.700 0.042 0.000 1.034 1156 T CA -0.068 62.002 62.100 -0.051 0.000 1.010 1156 T CB 1.693 70.517 68.868 -0.074 0.000 1.068 1156 T HN 0.861 nan 8.240 nan 0.000 0.481 1157 T N 2.778 117.379 114.554 0.078 0.000 2.871 1157 T HA 0.190 4.540 4.350 -0.000 0.000 0.296 1157 T C -0.773 174.033 174.700 0.176 0.000 0.998 1157 T CA 0.412 62.588 62.100 0.127 0.000 1.162 1157 T CB -0.417 68.525 68.868 0.125 0.000 0.947 1157 T HN 0.423 nan 8.240 nan 0.000 0.536 1158 F N 3.913 123.856 119.950 -0.012 0.000 2.676 1158 F HA 0.523 5.050 4.527 -0.000 0.000 0.371 1158 F C 0.714 176.481 175.800 -0.053 0.000 1.141 1158 F CA -0.010 57.969 58.000 -0.034 0.000 1.133 1158 F CB -0.110 38.873 39.000 -0.028 0.000 1.376 1158 F HN 0.931 nan 8.300 nan 0.000 0.491 1159 G N 3.004 111.579 108.800 -0.376 0.000 2.645 1159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 1159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 1159 G C -1.248 173.490 174.900 -0.269 0.000 1.322 1159 G CA -0.342 44.474 45.100 -0.473 0.000 0.898 1159 G HN 0.538 nan 8.290 nan 0.000 0.573 1160 Y N 1.496 121.765 120.300 -0.052 0.000 2.310 1160 Y HA 0.452 5.002 4.550 -0.000 0.000 0.326 1160 Y C 1.505 177.418 175.900 0.021 0.000 1.151 1160 Y CA -0.434 57.662 58.100 -0.006 0.000 1.195 1160 Y CB 0.861 39.313 38.460 -0.012 0.000 1.210 1160 Y HN 0.655 nan 8.280 nan 0.000 0.483 1161 N N 1.911 120.746 118.700 0.224 0.000 2.727 1161 N HA -0.322 4.418 4.740 -0.000 0.000 0.249 1161 N C -0.770 174.824 175.510 0.139 0.000 1.048 1161 N CA 1.037 54.177 53.050 0.151 0.000 0.714 1161 N CB -1.060 37.499 38.487 0.121 0.000 0.959 1161 N HN 0.904 nan 8.380 nan 0.000 0.544 1162 N N -0.456 118.335 118.700 0.152 0.000 2.745 1162 N HA 0.545 5.285 4.740 -0.000 0.000 0.256 1162 N C -1.612 174.008 175.510 0.183 0.000 1.268 1162 N CA -0.553 52.597 53.050 0.167 0.000 0.887 1162 N CB 1.567 40.179 38.487 0.208 0.000 1.575 1162 N HN -0.014 nan 8.380 nan 0.000 0.496 1163 L N 1.694 123.004 121.223 0.146 0.000 2.371 1163 L HA 0.695 5.035 4.340 -0.000 0.000 0.262 1163 L C -0.846 176.026 176.870 0.004 0.000 1.006 1163 L CA -0.996 53.901 54.840 0.096 0.000 0.818 1163 L CB 2.121 44.209 42.059 0.049 0.000 1.354 1163 L HN 0.300 nan 8.230 nan 0.000 0.415 1164 V N 2.373 122.238 119.914 -0.081 0.000 2.823 1164 V HA 0.560 4.680 4.120 -0.000 0.000 0.312 1164 V C -0.866 175.106 176.094 -0.203 0.000 1.072 1164 V CA -0.475 61.672 62.300 -0.255 0.000 0.937 1164 V CB 2.519 34.001 31.823 -0.570 0.000 1.013 1164 V HN 0.409 nan 8.190 nan 0.000 0.430 1165 V N 5.272 125.051 119.914 -0.224 0.000 2.318 1165 V HA 0.356 4.476 4.120 -0.000 0.000 0.271 1165 V C -0.251 175.609 176.094 -0.390 0.000 1.030 1165 V CA -0.463 61.629 62.300 -0.347 0.000 0.844 1165 V CB 1.266 32.811 31.823 -0.464 0.000 1.015 1165 V HN 0.915 nan 8.190 nan 0.000 0.460 1166 D N 4.178 124.388 120.400 -0.317 0.000 2.453 1166 D HA 0.209 4.849 4.640 -0.000 0.000 0.223 1166 D C 0.735 176.904 176.300 -0.219 0.000 1.183 1166 D CA -0.356 53.531 54.000 -0.189 0.000 0.933 1166 D CB 0.434 41.152 40.800 -0.137 0.000 1.038 1166 D HN 0.411 nan 8.370 nan 0.000 0.513 1167 F N 1.835 121.728 119.950 -0.095 0.000 2.664 1167 F HA -0.003 4.524 4.527 -0.000 0.000 0.297 1167 F C 2.206 177.957 175.800 -0.081 0.000 1.164 1167 F CA 0.412 58.349 58.000 -0.105 0.000 1.472 1167 F CB -0.002 38.918 39.000 -0.132 0.000 1.108 1167 F HN 0.274 nan 8.300 nan 0.000 0.596 1168 R N -0.343 120.195 120.500 0.064 0.000 2.189 1168 R HA -0.105 4.234 4.340 -0.000 0.000 0.218 1168 R C 2.505 178.811 176.300 0.010 0.000 1.074 1168 R CA 1.151 57.281 56.100 0.050 0.000 0.991 1168 R CB -0.413 29.930 30.300 0.071 0.000 0.883 1168 R HN 0.350 nan 8.270 nan 0.000 0.457 1169 S N 0.766 116.438 115.700 -0.048 0.000 2.382 1169 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 1169 S C 1.851 176.405 174.600 -0.076 0.000 1.027 1169 S CA 0.794 58.942 58.200 -0.087 0.000 0.991 1169 S CB -0.201 62.910 63.200 -0.150 0.000 0.823 1169 S HN 0.045 nan 8.310 nan 0.000 0.469 1170 L N 2.976 124.164 121.223 -0.057 0.000 1.944 1170 L HA -0.005 4.335 4.340 -0.000 0.000 0.218 1170 L C -0.341 176.472 176.870 -0.095 0.000 1.075 1170 L CA 2.167 56.973 54.840 -0.058 0.000 0.767 1170 L CB -1.831 40.218 42.059 -0.016 0.000 0.890 1170 L HN 0.275 nan 8.230 nan 0.000 0.434 1171 P HA -0.156 nan 4.420 nan 0.000 0.220 1171 P C 2.041 179.250 177.300 -0.152 0.000 1.148 1171 P CA 1.580 64.616 63.100 -0.107 0.000 0.803 1171 P CB 0.084 31.745 31.700 -0.064 0.000 0.782 1172 I N -0.756 119.740 120.570 -0.123 0.000 2.193 1172 I HA -0.174 3.996 4.170 -0.000 0.000 0.240 1172 I C 2.754 178.627 176.117 -0.407 0.000 1.084 1172 I CA 1.425 62.630 61.300 -0.159 0.000 1.365 1172 I CB -0.537 37.484 38.000 0.035 0.000 1.064 1172 I HN -0.168 nan 8.210 nan 0.000 0.410 1173 M N 0.077 119.506 119.600 -0.285 0.000 2.296 1173 M HA -0.163 4.317 4.480 -0.000 0.000 0.265 1173 M C 2.121 178.118 176.300 -0.504 0.000 1.064 1173 M CA 1.165 56.256 55.300 -0.348 0.000 1.109 1173 M CB -0.398 32.149 32.600 -0.089 0.000 1.396 1173 M HN -0.021 nan 8.290 nan 0.000 0.430 1174 K N 1.205 121.395 120.400 -0.350 0.000 2.442 1174 K HA -0.161 4.159 4.320 -0.000 0.000 0.199 1174 K C 1.627 178.013 176.600 -0.357 0.000 1.044 1174 K CA 1.451 57.572 56.287 -0.277 0.000 0.941 1174 K CB -0.209 32.175 32.500 -0.194 0.000 0.759 1174 K HN 0.431 nan 8.250 nan 0.000 0.472 1175 Q N -1.361 118.059 119.800 -0.634 0.000 2.224 1175 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 1175 Q C 0.378 176.178 176.000 -0.333 0.000 0.970 1175 Q CA 1.573 57.020 55.803 -0.594 0.000 0.865 1175 Q CB -0.007 28.177 28.738 -0.925 0.000 0.922 1175 Q HN 0.640 nan 8.270 nan 0.000 0.445 1176 W N -2.329 118.968 121.300 -0.005 0.000 2.252 1176 W HA 0.734 5.394 4.660 -0.000 0.000 0.338 1176 W C -0.377 176.122 176.519 -0.033 0.000 0.914 1176 W CA -0.414 56.923 57.345 -0.012 0.000 1.754 1176 W CB 0.066 29.527 29.460 0.002 0.000 1.135 1176 W HN -0.104 nan 8.180 nan 0.000 0.531 1177 A N 0.530 123.381 122.820 0.051 0.000 2.549 1177 A HA 0.548 4.868 4.320 -0.000 0.000 0.291 1177 A C -1.151 176.383 177.584 -0.082 0.000 1.034 1177 A CA -1.307 50.735 52.037 0.009 0.000 0.655 1177 A CB 0.767 19.824 19.000 0.096 0.000 1.299 1177 A HN 0.057 nan 8.150 nan 0.000 0.427 1178 K N 0.434 120.741 120.400 -0.155 0.000 2.270 1178 K HA 0.518 4.838 4.320 -0.000 0.000 0.276 1178 K C -0.705 175.880 176.600 -0.024 0.000 1.023 1178 K CA -0.243 55.961 56.287 -0.140 0.000 0.955 1178 K CB 1.269 33.589 32.500 -0.300 0.000 0.975 1178 K HN 0.387 nan 8.250 nan 0.000 0.471 1179 V N 4.726 124.638 119.914 -0.003 0.000 2.459 1179 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 1179 V C -0.161 175.962 176.094 0.047 0.000 1.029 1179 V CA -0.881 61.432 62.300 0.021 0.000 0.874 1179 V CB 1.343 33.150 31.823 -0.027 0.000 0.985 1179 V HN 0.592 nan 8.190 nan 0.000 0.438 1180 I N 4.034 124.638 120.570 0.056 0.000 2.530 1180 I HA 0.391 4.561 4.170 -0.000 0.000 0.297 1180 I C -0.850 175.311 176.117 0.074 0.000 1.011 1180 I CA -0.822 60.500 61.300 0.037 0.000 1.107 1180 I CB 1.813 39.810 38.000 -0.006 0.000 1.285 1180 I HN 0.670 nan 8.210 nan 0.000 0.436 1181 Y N 4.606 124.908 120.300 0.003 0.000 2.331 1181 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 1181 Y C -0.089 175.845 175.900 0.057 0.000 0.976 1181 Y CA -0.936 57.174 58.100 0.017 0.000 1.137 1181 Y CB 0.843 39.357 38.460 0.091 0.000 1.172 1181 Y HN 0.492 nan 8.280 nan 0.000 0.478 1182 D N 5.247 125.242 120.400 -0.675 0.000 2.422 1182 D HA 0.237 4.877 4.640 -0.000 0.000 0.227 1182 D C 0.627 176.449 176.300 -0.798 0.000 1.190 1182 D CA 0.316 53.995 54.000 -0.535 0.000 0.905 1182 D CB 1.145 41.606 40.800 -0.564 0.000 1.034 1182 D HN 0.799 nan 8.370 nan 0.000 0.507 1183 A N 2.900 125.406 122.820 -0.524 0.000 2.119 1183 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 1183 A C 1.921 179.496 177.584 -0.015 0.000 1.153 1183 A CA 1.702 53.592 52.037 -0.245 0.000 0.692 1183 A CB -0.251 18.823 19.000 0.122 0.000 0.799 1183 A HN 0.611 nan 8.150 nan 0.000 0.458 1184 T N -3.963 110.611 114.554 0.033 0.000 3.021 1184 T HA 0.014 4.364 4.350 -0.000 0.000 0.245 1184 T C 1.694 176.352 174.700 -0.069 0.000 1.028 1184 T CA 1.186 63.292 62.100 0.010 0.000 1.139 1184 T CB -0.543 68.326 68.868 0.002 0.000 0.884 1184 T HN 0.501 nan 8.240 nan 0.000 0.457 1185 H N 1.471 120.501 119.070 -0.067 0.000 2.462 1185 H HA 0.305 4.861 4.556 -0.000 0.000 0.292 1185 H C 2.585 177.860 175.328 -0.089 0.000 1.049 1185 H CA 1.157 57.149 56.048 -0.094 0.000 1.334 1185 H CB -0.265 29.388 29.762 -0.182 0.000 1.404 1185 H HN 0.301 nan 8.280 nan 0.000 0.544 1186 S N 0.139 115.836 115.700 -0.005 0.000 2.419 1186 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 1186 S C 1.957 176.589 174.600 0.053 0.000 1.019 1186 S CA 1.297 59.495 58.200 -0.004 0.000 0.982 1186 S CB -0.217 62.985 63.200 0.004 0.000 0.789 1186 S HN 0.468 nan 8.310 nan 0.000 0.490 1187 V N 0.671 120.632 119.914 0.078 0.000 3.596 1187 V HA 0.210 4.330 4.120 -0.000 0.000 0.289 1187 V C 0.527 176.676 176.094 0.092 0.000 1.336 1187 V CA -0.482 61.890 62.300 0.120 0.000 1.137 1187 V CB -1.173 30.761 31.823 0.184 0.000 0.966 1187 V HN 0.520 nan 8.190 nan 0.000 0.428 1188 Q N 1.269 121.101 119.800 0.053 0.000 2.396 1188 Q HA 0.571 4.911 4.340 -0.000 0.000 0.221 1188 Q C -0.675 175.368 176.000 0.071 0.000 1.025 1188 Q CA -0.523 55.306 55.803 0.043 0.000 0.946 1188 Q CB 1.261 30.010 28.738 0.019 0.000 1.224 1188 Q HN 0.488 nan 8.270 nan 0.000 0.539 1189 L N 1.557 122.824 121.223 0.073 0.000 2.417 1189 L HA 0.409 4.749 4.340 -0.000 0.000 0.259 1189 L C -2.349 174.574 176.870 0.088 0.000 1.023 1189 L CA -2.356 52.537 54.840 0.088 0.000 0.901 1189 L CB 1.482 43.593 42.059 0.088 0.000 1.227 1189 L HN 0.523 nan 8.230 nan 0.000 0.454 1190 P HA -0.108 nan 4.420 nan 0.000 0.255 1190 P C 1.015 178.373 177.300 0.095 0.000 1.151 1190 P CA 0.935 64.105 63.100 0.117 0.000 0.767 1190 P CB 0.442 32.231 31.700 0.149 0.000 0.736 1191 G N 3.559 112.407 108.800 0.081 0.000 2.379 1191 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.297 1191 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.297 1191 G C 1.226 176.154 174.900 0.046 0.000 1.004 1191 G CA 0.309 45.441 45.100 0.054 0.000 0.921 1191 G HN 0.720 nan 8.290 nan 0.000 0.511 1192 G N -1.449 107.383 108.800 0.053 0.000 2.464 1192 G HA2 0.351 4.311 3.960 -0.000 0.000 0.217 1192 G HA3 0.351 4.311 3.960 -0.000 0.000 0.217 1192 G C 0.676 175.598 174.900 0.037 0.000 1.138 1192 G CA 1.048 46.178 45.100 0.050 0.000 0.793 1192 G HN 0.489 nan 8.290 nan 0.000 0.539 1198 G N 0.331 109.154 108.800 0.039 0.000 3.271 1198 G HA2 0.930 4.890 3.960 -0.000 0.000 0.174 1198 G HA3 0.930 4.890 3.960 -0.000 0.000 0.174 1198 G C 0.300 175.219 174.900 0.031 0.000 1.385 1198 G CA -0.237 44.882 45.100 0.032 0.000 0.979 1198 G HN 1.598 nan 8.290 nan 0.000 0.610 1199 G N -1.878 106.949 108.800 0.045 0.000 2.353 1199 G HA2 0.416 4.376 3.960 -0.000 0.000 0.308 1199 G HA3 0.416 4.376 3.960 -0.000 0.000 0.308 1199 G C -1.274 173.667 174.900 0.068 0.000 1.418 1199 G CA -0.746 44.388 45.100 0.057 0.000 0.966 1199 G HN 0.585 nan 8.290 nan 0.000 0.638 1200 M N 1.168 120.832 119.600 0.106 0.000 2.007 1200 M HA 0.354 4.833 4.480 -0.000 0.000 0.285 1200 M C 1.169 177.489 176.300 0.033 0.000 0.893 1200 M CA -0.698 54.654 55.300 0.086 0.000 0.925 1200 M CB 2.078 34.829 32.600 0.251 0.000 1.568 1200 M HN 0.669 nan 8.290 nan 0.000 0.414 1201 R N 2.192 122.675 120.500 -0.027 0.000 2.159 1201 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 1201 R C 1.871 178.127 176.300 -0.074 0.000 1.131 1201 R CA 2.039 58.124 56.100 -0.025 0.000 0.982 1201 R CB 0.199 30.479 30.300 -0.033 0.000 0.868 1201 R HN 0.726 nan 8.270 nan 0.000 0.453 1202 E N -0.159 119.892 120.200 -0.248 0.000 2.401 1202 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 1202 E C 0.801 177.178 176.600 -0.371 0.000 1.023 1202 E CA 1.161 57.339 56.400 -0.371 0.000 0.859 1202 E CB -0.232 29.109 29.700 -0.599 0.000 0.780 1202 E HN 0.535 nan 8.360 nan 0.000 0.523 1203 F N 0.166 120.166 119.950 0.084 0.000 2.678 1203 F HA 0.332 4.859 4.527 -0.000 0.000 0.305 1203 F C 1.999 177.883 175.800 0.139 0.000 1.090 1203 F CA -0.589 57.468 58.000 0.095 0.000 1.272 1203 F CB 0.158 39.206 39.000 0.080 0.000 1.060 1203 F HN -0.139 nan 8.300 nan 0.000 0.576 1204 I N 0.030 120.762 120.570 0.269 0.000 2.142 1204 I HA -0.328 3.842 4.170 -0.000 0.000 0.240 1204 I C 2.424 178.751 176.117 0.349 0.000 1.078 1204 I CA 1.826 63.287 61.300 0.268 0.000 1.343 1204 I CB -0.425 37.680 38.000 0.174 0.000 1.046 1204 I HN 0.193 nan 8.210 nan 0.000 0.405 1205 F N 2.827 122.848 119.950 0.118 0.000 2.102 1205 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 1205 F C -0.276 175.587 175.800 0.105 0.000 1.105 1205 F CA 1.040 59.098 58.000 0.098 0.000 1.239 1205 F CB -1.050 37.984 39.000 0.056 0.000 0.991 1205 F HN -0.007 nan 8.300 nan 0.000 0.474 1206 P HA -0.218 nan 4.420 nan 0.000 0.216 1206 P C 1.776 179.064 177.300 -0.019 0.000 1.153 1206 P CA 1.692 64.745 63.100 -0.078 0.000 0.858 1206 P CB -0.296 31.437 31.700 0.055 0.000 0.789 1207 L N -1.320 119.989 121.223 0.143 0.000 2.291 1207 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 1207 L C 2.769 179.725 176.870 0.143 0.000 1.120 1207 L CA 0.755 55.700 54.840 0.176 0.000 0.799 1207 L CB -0.602 41.684 42.059 0.378 0.000 0.925 1207 L HN -0.125 nan 8.230 nan 0.000 0.446 1208 I N -0.320 120.406 120.570 0.261 0.000 2.252 1208 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 1208 I C 2.663 178.840 176.117 0.101 0.000 1.102 1208 I CA 1.191 62.673 61.300 0.303 0.000 1.385 1208 I CB -0.248 38.003 38.000 0.419 0.000 1.064 1208 I HN 0.243 nan 8.210 nan 0.000 0.414 1209 R N 0.819 121.311 120.500 -0.013 0.000 2.096 1209 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 1209 R C 2.404 178.603 176.300 -0.167 0.000 1.127 1209 R CA 1.410 57.443 56.100 -0.111 0.000 0.968 1209 R CB -0.468 29.682 30.300 -0.250 0.000 0.861 1209 R HN 0.356 nan 8.270 nan 0.000 0.440 1210 A N 1.608 124.266 122.820 -0.270 0.000 1.873 1210 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 1210 A C 2.446 179.729 177.584 -0.502 0.000 1.186 1210 A CA 1.577 53.301 52.037 -0.521 0.000 0.616 1210 A CB -0.642 17.812 19.000 -0.911 0.000 0.823 1210 A HN 0.369 nan 8.150 nan 0.000 0.442 1211 A N 0.043 122.664 122.820 -0.331 0.000 1.883 1211 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 1211 A C 2.356 179.922 177.584 -0.029 0.000 1.186 1211 A CA 2.621 54.579 52.037 -0.131 0.000 0.624 1211 A CB -1.382 17.447 19.000 -0.285 0.000 0.822 1211 A HN 1.169 nan 8.150 nan 0.000 0.444 1212 V N -2.406 117.520 119.914 0.021 0.000 2.427 1212 V HA -0.024 4.096 4.120 -0.000 0.000 0.248 1212 V C 2.541 178.705 176.094 0.116 0.000 1.051 1212 V CA 1.773 64.127 62.300 0.090 0.000 1.048 1212 V CB -1.546 30.299 31.823 0.037 0.000 0.666 1212 V HN 0.528 nan 8.190 nan 0.000 0.456 1213 A N 0.442 123.275 122.820 0.022 0.000 1.902 1213 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 1213 A C 2.388 180.026 177.584 0.090 0.000 1.181 1213 A CA 2.165 54.236 52.037 0.056 0.000 0.623 1213 A CB -0.845 18.115 19.000 -0.066 0.000 0.818 1213 A HN 0.439 nan 8.150 nan 0.000 0.443 1214 V N -0.903 118.979 119.914 -0.053 0.000 2.307 1214 V HA 0.227 4.347 4.120 -0.000 0.000 0.245 1214 V C 1.356 177.319 176.094 -0.218 0.000 1.045 1214 V CA 1.494 63.745 62.300 -0.082 0.000 1.024 1214 V CB -1.222 30.553 31.823 -0.080 0.000 0.651 1214 V HN 1.314 nan 8.190 nan 0.000 0.449 1215 G N -0.315 108.286 108.800 -0.332 0.000 3.305 1215 G HA2 0.104 4.064 3.960 -0.000 0.000 0.649 1215 G HA3 0.104 4.064 3.960 -0.000 0.000 0.649 1215 G C -0.779 173.896 174.900 -0.375 0.000 1.255 1215 G CA -0.637 43.938 45.100 -0.876 0.000 1.137 1215 G HN 1.064 nan 8.290 nan 0.000 0.535 1216 C N 0.666 119.887 119.300 -0.132 0.000 3.086 1216 C HA 0.800 5.260 4.460 -0.000 0.000 0.311 1216 C C 0.669 175.702 174.990 0.072 0.000 1.260 1216 C CA -0.727 58.294 59.018 0.005 0.000 1.426 1216 C CB 2.047 29.846 27.740 0.100 0.000 1.826 1216 C HN 0.664 nan 8.230 nan 0.000 0.474 1217 D N 0.832 121.218 120.400 -0.023 0.000 2.363 1217 D HA 0.341 4.980 4.640 -0.000 0.000 0.226 1217 D C 0.913 176.956 176.300 -0.430 0.000 1.020 1217 D CA 1.647 55.595 54.000 -0.087 0.000 0.892 1217 D CB 0.485 41.274 40.800 -0.018 0.000 0.900 1217 D HN 1.115 nan 8.370 nan 0.000 0.531 1218 G N -0.214 108.250 108.800 -0.560 0.000 2.338 1218 G HA2 0.374 4.334 3.960 -0.000 0.000 0.295 1218 G HA3 0.374 4.334 3.960 -0.000 0.000 0.295 1218 G C -1.560 173.143 174.900 -0.329 0.000 1.461 1218 G CA -0.458 44.050 45.100 -0.986 0.000 0.817 1218 G HN 0.078 nan 8.290 nan 0.000 0.556 1219 V N -2.134 117.670 119.914 -0.183 0.000 2.709 1219 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 1219 V C -1.021 175.110 176.094 0.062 0.000 1.062 1219 V CA -1.189 61.184 62.300 0.122 0.000 0.901 1219 V CB 1.668 33.689 31.823 0.330 0.000 1.003 1219 V HN 1.193 nan 8.190 nan 0.000 0.425 1220 F N 5.589 125.481 119.950 -0.096 0.000 2.415 1220 F HA 0.876 5.403 4.527 -0.000 0.000 0.348 1220 F C -0.277 175.467 175.800 -0.093 0.000 1.119 1220 F CA -0.812 57.113 58.000 -0.125 0.000 1.069 1220 F CB 1.481 40.383 39.000 -0.163 0.000 1.124 1220 F HN 0.615 nan 8.300 nan 0.000 0.472 1221 M N 5.266 124.690 119.600 -0.293 0.000 2.501 1221 M HA 0.372 4.852 4.480 -0.000 0.000 0.293 1221 M C -1.261 174.852 176.300 -0.311 0.000 1.192 1221 M CA -0.654 54.552 55.300 -0.156 0.000 0.886 1221 M CB 2.781 35.328 32.600 -0.088 0.000 1.710 1221 M HN 0.479 nan 8.290 nan 0.000 0.457 1222 E N 1.313 121.434 120.200 -0.131 0.000 2.158 1222 E HA 0.487 4.837 4.350 -0.000 0.000 0.271 1222 E C -1.006 175.549 176.600 -0.075 0.000 0.911 1222 E CA -0.446 55.877 56.400 -0.129 0.000 0.767 1222 E CB 2.704 32.387 29.700 -0.028 0.000 1.120 1222 E HN 0.527 nan 8.360 nan 0.000 0.405 1223 T N 1.572 116.079 114.554 -0.078 0.000 2.926 1223 T HA 0.374 4.724 4.350 -0.000 0.000 0.289 1223 T C -1.488 173.244 174.700 0.054 0.000 1.054 1223 T CA -0.487 61.600 62.100 -0.021 0.000 1.015 1223 T CB 1.407 70.248 68.868 -0.045 0.000 1.167 1223 T HN 0.495 nan 8.240 nan 0.000 0.526 1224 H N 1.371 120.412 119.070 -0.047 0.000 3.094 1224 H HA 0.287 4.843 4.556 -0.000 0.000 0.335 1224 H C -2.657 172.656 175.328 -0.025 0.000 1.254 1224 H CA -1.131 54.897 56.048 -0.033 0.000 1.240 1224 H CB 2.060 31.803 29.762 -0.033 0.000 1.936 1224 H HN 0.332 nan 8.280 nan 0.000 0.536 1225 P HA -0.092 nan 4.420 nan 0.000 0.215 1225 P C -0.670 176.760 177.300 0.216 0.000 1.157 1225 P CA 1.551 64.704 63.100 0.087 0.000 0.874 1225 P CB 0.407 32.082 31.700 -0.041 0.000 0.790 1226 E N -2.598 117.872 120.200 0.451 0.000 3.132 1226 E HA 0.164 4.514 4.350 -0.000 0.000 0.241 1226 E C -2.148 174.384 176.600 -0.113 0.000 1.196 1226 E CA -1.484 55.000 56.400 0.141 0.000 0.869 1226 E CB 0.731 30.488 29.700 0.096 0.000 1.387 1226 E HN 0.070 nan 8.360 nan 0.000 0.393 1227 P HA -0.300 nan 4.420 nan 0.000 0.218 1227 P C 0.619 177.775 177.300 -0.240 0.000 1.150 1227 P CA 1.366 64.318 63.100 -0.247 0.000 0.841 1227 P CB 0.125 31.769 31.700 -0.093 0.000 0.784 1228 E N -0.493 119.617 120.200 -0.150 0.000 2.526 1228 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 1228 E C 0.964 177.491 176.600 -0.121 0.000 1.091 1228 E CA 0.576 56.910 56.400 -0.109 0.000 0.880 1228 E CB -0.387 29.276 29.700 -0.061 0.000 0.873 1228 E HN 0.324 nan 8.360 nan 0.000 0.527 1229 K N 0.235 120.516 120.400 -0.199 0.000 2.477 1229 K HA 0.275 4.595 4.320 -0.000 0.000 0.208 1229 K C 0.340 176.811 176.600 -0.216 0.000 1.117 1229 K CA 0.024 56.218 56.287 -0.155 0.000 1.039 1229 K CB 1.215 33.672 32.500 -0.071 0.000 0.937 1229 K HN 0.088 nan 8.250 nan 0.000 0.570 1230 A N 1.233 123.824 122.820 -0.381 0.000 2.507 1230 A HA 0.057 4.377 4.320 -0.000 0.000 0.235 1230 A C 0.850 178.342 177.584 -0.153 0.000 1.070 1230 A CA 0.200 52.052 52.037 -0.308 0.000 0.768 1230 A CB 0.072 18.885 19.000 -0.311 0.000 1.011 1230 A HN 0.304 nan 8.150 nan 0.000 0.502 1231 L N 0.998 122.135 121.223 -0.144 0.000 2.592 1231 L HA 0.150 4.490 4.340 -0.000 0.000 0.227 1231 L C 0.441 177.332 176.870 0.036 0.000 1.127 1231 L CA 0.745 55.491 54.840 -0.158 0.000 0.884 1231 L CB -0.592 41.094 42.059 -0.622 0.000 1.065 1231 L HN 0.821 nan 8.230 nan 0.000 0.457 1232 S N -2.815 112.908 115.700 0.037 0.000 2.556 1232 S HA 0.216 4.686 4.470 -0.000 0.000 0.280 1232 S C -0.571 174.043 174.600 0.023 0.000 1.141 1232 S CA -0.958 57.291 58.200 0.082 0.000 0.883 1232 S CB 1.454 64.757 63.200 0.171 0.000 1.103 1232 S HN 0.205 nan 8.310 nan 0.000 0.453 1233 D N 0.611 121.015 120.400 0.008 0.000 2.751 1233 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 1233 D C 1.328 177.592 176.300 -0.060 0.000 1.149 1233 D CA 1.061 55.038 54.000 -0.039 0.000 0.682 1233 D CB -1.374 39.375 40.800 -0.085 0.000 1.068 1233 D HN 0.913 nan 8.370 nan 0.000 0.429 1234 A N 0.548 123.332 122.820 -0.060 0.000 1.908 1234 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 1234 A C 0.158 177.695 177.584 -0.077 0.000 1.181 1234 A CA 1.746 53.727 52.037 -0.094 0.000 0.627 1234 A CB -0.912 18.033 19.000 -0.091 0.000 0.818 1234 A HN 0.349 nan 8.150 nan 0.000 0.445 1235 P HA -0.051 nan 4.420 nan 0.000 0.242 1235 P C 0.832 178.110 177.300 -0.037 0.000 1.197 1235 P CA 1.799 64.877 63.100 -0.037 0.000 0.765 1235 P CB -0.166 31.524 31.700 -0.018 0.000 0.936 1236 T N -4.716 109.806 114.554 -0.054 0.000 2.971 1236 T HA 0.417 4.767 4.350 -0.000 0.000 0.252 1236 T C 1.023 175.689 174.700 -0.057 0.000 1.022 1236 T CA -0.070 61.995 62.100 -0.057 0.000 0.980 1236 T CB -0.359 68.446 68.868 -0.105 0.000 1.044 1236 T HN 0.056 nan 8.240 nan 0.000 0.501 1237 A N 2.046 124.828 122.820 -0.062 0.000 2.546 1237 A HA 0.531 4.851 4.320 -0.000 0.000 0.243 1237 A C -0.051 177.517 177.584 -0.026 0.000 1.063 1237 A CA -0.355 51.656 52.037 -0.043 0.000 0.757 1237 A CB -0.249 18.715 19.000 -0.059 0.000 0.991 1237 A HN 0.481 nan 8.150 nan 0.000 0.503 1238 L N 5.074 126.289 121.223 -0.014 0.000 2.292 1238 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 1238 L C -2.211 174.657 176.870 -0.003 0.000 1.065 1238 L CA -1.933 52.899 54.840 -0.014 0.000 0.806 1238 L CB 1.053 43.099 42.059 -0.021 0.000 1.175 1238 L HN 0.380 nan 8.230 nan 0.000 0.431 1239 P HA -0.069 nan 4.420 nan 0.000 0.260 1239 P C 0.583 177.882 177.300 -0.002 0.000 1.185 1239 P CA 0.064 63.166 63.100 0.004 0.000 0.763 1239 P CB 0.471 32.166 31.700 -0.009 0.000 0.776 1240 L N 5.095 126.326 121.223 0.012 0.000 2.051 1240 L HA -0.261 4.079 4.340 -0.000 0.000 0.214 1240 L C 1.996 178.861 176.870 -0.009 0.000 1.076 1240 L CA 2.549 57.387 54.840 -0.004 0.000 0.758 1240 L CB -1.281 40.772 42.059 -0.010 0.000 0.890 1240 L HN 0.377 nan 8.230 nan 0.000 0.433 1241 S N -2.057 113.639 115.700 -0.007 0.000 2.547 1241 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 1241 S C 1.651 176.240 174.600 -0.018 0.000 0.980 1241 S CA 1.006 59.201 58.200 -0.008 0.000 0.941 1241 S CB -0.434 62.763 63.200 -0.006 0.000 0.763 1241 S HN 0.720 nan 8.310 nan 0.000 0.532 1242 Q N -0.491 119.290 119.800 -0.032 0.000 2.319 1242 Q HA 0.347 4.687 4.340 -0.000 0.000 0.209 1242 Q C 1.581 177.534 176.000 -0.080 0.000 0.884 1242 Q CA -0.161 55.603 55.803 -0.066 0.000 0.938 1242 Q CB -0.035 28.651 28.738 -0.086 0.000 1.098 1242 Q HN 0.411 nan 8.270 nan 0.000 0.517 1243 L N 1.601 122.800 121.223 -0.041 0.000 2.079 1243 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 1243 L C 2.157 179.025 176.870 -0.003 0.000 1.081 1243 L CA 1.923 56.748 54.840 -0.025 0.000 0.752 1243 L CB -0.215 41.850 42.059 0.009 0.000 0.896 1243 L HN 0.232 nan 8.230 nan 0.000 0.433 1244 E N -1.207 119.017 120.200 0.040 0.000 2.028 1244 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 1244 E C 2.133 178.769 176.600 0.060 0.000 0.988 1244 E CA 1.017 57.492 56.400 0.124 0.000 0.799 1244 E CB -0.477 29.319 29.700 0.159 0.000 0.755 1244 E HN 0.545 nan 8.360 nan 0.000 0.447 1245 G N 1.732 110.527 108.800 -0.008 0.000 2.469 1245 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 1245 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 1245 G C 1.533 176.347 174.900 -0.143 0.000 1.150 1245 G CA 0.996 46.063 45.100 -0.054 0.000 0.763 1245 G HN 0.223 nan 8.290 nan 0.000 0.561 1246 I N 1.171 121.590 120.570 -0.252 0.000 2.142 1246 I HA -0.107 4.063 4.170 -0.000 0.000 0.240 1246 I C 2.876 178.905 176.117 -0.146 0.000 1.078 1246 I CA 0.828 61.933 61.300 -0.325 0.000 1.343 1246 I CB -1.183 36.638 38.000 -0.299 0.000 1.046 1246 I HN 0.188 nan 8.210 nan 0.000 0.405 1247 I N 0.750 121.214 120.570 -0.176 0.000 2.208 1247 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 1247 I C 2.592 178.500 176.117 -0.348 0.000 1.097 1247 I CA 1.608 62.721 61.300 -0.312 0.000 1.363 1247 I CB -0.401 37.288 38.000 -0.517 0.000 1.051 1247 I HN 0.237 nan 8.210 nan 0.000 0.413 1248 E N 1.596 121.671 120.200 -0.208 0.000 2.077 1248 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 1248 E C 2.072 178.670 176.600 -0.005 0.000 0.989 1248 E CA 1.797 58.184 56.400 -0.022 0.000 0.800 1248 E CB -0.192 29.589 29.700 0.135 0.000 0.746 1248 E HN 0.420 nan 8.360 nan 0.000 0.452 1249 A N 1.393 124.230 122.820 0.027 0.000 1.877 1249 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 1249 A C 2.441 180.053 177.584 0.047 0.000 1.186 1249 A CA 1.818 53.924 52.037 0.116 0.000 0.620 1249 A CB -1.097 18.118 19.000 0.358 0.000 0.822 1249 A HN 0.570 nan 8.150 nan 0.000 0.443 1250 I N -2.325 118.241 120.570 -0.007 0.000 2.286 1250 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 1250 I C 2.102 178.079 176.117 -0.234 0.000 1.115 1250 I CA 1.526 62.758 61.300 -0.114 0.000 1.392 1250 I CB -0.406 37.490 38.000 -0.174 0.000 1.065 1250 I HN 0.246 nan 8.210 nan 0.000 0.418 1251 L N 1.006 122.096 121.223 -0.223 0.000 2.056 1251 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 1251 L C 2.757 179.565 176.870 -0.103 0.000 1.078 1251 L CA 1.581 56.304 54.840 -0.196 0.000 0.749 1251 L CB -0.646 41.342 42.059 -0.118 0.000 0.901 1251 L HN 0.288 nan 8.230 nan 0.000 0.433 1252 E N 0.343 120.513 120.200 -0.050 0.000 2.051 1252 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 1252 E C 2.287 178.864 176.600 -0.038 0.000 0.991 1252 E CA 1.218 57.604 56.400 -0.023 0.000 0.799 1252 E CB -0.104 29.601 29.700 0.008 0.000 0.748 1252 E HN 0.466 nan 8.360 nan 0.000 0.449 1253 I N 0.843 121.388 120.570 -0.041 0.000 2.286 1253 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 1253 I C 2.746 178.834 176.117 -0.047 0.000 1.115 1253 I CA 0.975 62.254 61.300 -0.036 0.000 1.392 1253 I CB -0.234 37.747 38.000 -0.031 0.000 1.065 1253 I HN 0.041 nan 8.210 nan 0.000 0.418 1254 R N 1.010 121.456 120.500 -0.090 0.000 2.092 1254 R HA -0.229 4.111 4.340 -0.000 0.000 0.231 1254 R C 2.197 178.419 176.300 -0.131 0.000 1.119 1254 R CA 1.601 57.644 56.100 -0.095 0.000 0.970 1254 R CB -0.060 30.118 30.300 -0.203 0.000 0.864 1254 R HN 0.181 nan 8.270 nan 0.000 0.440 1255 E N 0.046 120.181 120.200 -0.109 0.000 2.058 1255 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 1255 E C 1.759 178.278 176.600 -0.135 0.000 0.997 1255 E CA 1.567 57.903 56.400 -0.107 0.000 0.801 1255 E CB -0.289 29.372 29.700 -0.065 0.000 0.746 1255 E HN 0.212 nan 8.360 nan 0.000 0.450 1256 V N -0.217 119.641 119.914 -0.095 0.000 2.407 1256 V HA -0.004 4.116 4.120 -0.000 0.000 0.245 1256 V C 2.022 178.067 176.094 -0.081 0.000 1.041 1256 V CA 1.829 64.086 62.300 -0.071 0.000 1.040 1256 V CB -0.290 31.537 31.823 0.007 0.000 0.671 1256 V HN 0.392 nan 8.190 nan 0.000 0.455 1257 A N 0.511 123.295 122.820 -0.060 0.000 1.930 1257 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 1257 A C 2.517 179.839 177.584 -0.436 0.000 1.175 1257 A CA 2.107 54.140 52.037 -0.006 0.000 0.627 1257 A CB -0.963 18.102 19.000 0.108 0.000 0.815 1257 A HN 0.882 nan 8.150 nan 0.000 0.443 1258 S N 1.289 116.488 115.700 -0.834 0.000 2.420 1258 S HA -0.248 4.222 4.470 -0.000 0.000 0.237 1258 S C 1.646 175.753 174.600 -0.822 0.000 1.023 1258 S CA 1.521 58.849 58.200 -1.452 0.000 0.991 1258 S CB -0.615 62.123 63.200 -0.771 0.000 0.792 1258 S HN 0.792 nan 8.310 nan 0.000 0.488 1259 K N -0.041 119.965 120.400 -0.656 0.000 2.589 1259 K HA 0.017 4.336 4.320 -0.000 0.000 0.192 1259 K C 0.350 176.493 176.600 -0.761 0.000 1.029 1259 K CA 0.635 56.525 56.287 -0.662 0.000 1.031 1259 K CB -0.415 31.646 32.500 -0.732 0.000 0.821 1259 K HN 0.625 nan 8.250 nan 0.000 0.502 1260 Y N -0.647 119.564 120.300 -0.148 0.000 2.499 1260 Y HA 0.214 4.764 4.550 -0.000 0.000 0.253 1260 Y C 0.035 175.999 175.900 0.106 0.000 1.105 1260 Y CA -1.170 56.918 58.100 -0.020 0.000 1.240 1260 Y CB 0.395 38.850 38.460 -0.009 0.000 1.289 1260 Y HN -0.086 nan 8.280 nan 0.000 0.534 1261 Y N 2.578 122.927 120.300 0.081 0.000 2.811 1261 Y HA -0.031 4.519 4.550 -0.000 0.000 0.334 1261 Y C 0.486 176.408 175.900 0.037 0.000 1.247 1261 Y CA -0.433 57.698 58.100 0.051 0.000 1.526 1261 Y CB 0.490 38.966 38.460 0.027 0.000 1.284 1261 Y HN 0.072 nan 8.280 nan 0.000 0.586 1262 E N 1.268 121.576 120.200 0.180 0.000 2.349 1262 E HA 0.162 4.512 4.350 -0.000 0.000 0.265 1262 E C -0.529 176.112 176.600 0.069 0.000 1.064 1262 E CA -0.242 56.215 56.400 0.095 0.000 0.886 1262 E CB 0.726 30.457 29.700 0.051 0.000 1.036 1262 E HN 0.378 nan 8.360 nan 0.000 0.413 1263 T N 2.745 117.327 114.554 0.046 0.000 2.806 1263 T HA 0.396 4.746 4.350 -0.000 0.000 0.290 1263 T C 0.650 175.353 174.700 0.004 0.000 0.966 1263 T CA -0.586 61.531 62.100 0.029 0.000 1.060 1263 T CB -0.014 68.870 68.868 0.026 0.000 0.927 1263 T HN 0.378 nan 8.240 nan 0.000 0.485 1264 I N 0.000 120.563 120.570 -0.012 0.000 2.984 1264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1264 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1264 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494