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 3ekk_1_A DATA FIRST_RESID 980 DATA SEQUENCE PSSVYVPDEW EVSREKITLL RELGQGSFGM VYEGNARDII KGEAETRVAV DATA SEQUENCE KTVNESASLR ERIEFLNEAS VMKGFTCHHV VRLLGVVSKG QPTLVVMELM DATA SEQUENCE AHGDLKSYLR SLRPEAENNP GRPPPTLQEM IQMAAEIADG MAYLNAKKFV DATA SEQUENCE HRNLAARNCM VAHDFTVKIG DFXXXXXXXX XXXXXXXXXX LLPVRWMAPE DATA SEQUENCE SLKDGVFTTS SDMWSFGVVL WEITSLAEQP YQGLSNEQVL KFVMDGGYLD DATA SEQUENCE QPDNCPERVT DLMRMCWQFN PNMRPTFLEI VNLLKDDLHP SFPEVSFFHS DATA SEQUENCE EEN 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 980 P HA 0.000 nan 4.420 nan 0.000 0.216 980 P C 0.000 177.311 177.300 0.018 0.000 1.155 980 P CA 0.000 63.112 63.100 0.020 0.000 0.800 980 P CB 0.000 31.717 31.700 0.029 0.000 0.726 981 S N 0.035 115.745 115.700 0.015 0.000 2.542 981 S HA 0.801 5.267 4.470 -0.008 0.000 0.293 981 S C 0.386 174.996 174.600 0.017 0.000 1.089 981 S CA 0.083 58.292 58.200 0.015 0.000 0.961 981 S CB 1.578 64.785 63.200 0.011 0.000 1.062 981 S HN 1.426 nan 8.310 nan 0.000 0.483 982 S N 1.459 117.172 115.700 0.022 0.000 2.509 982 S HA 0.224 4.689 4.470 -0.008 0.000 0.287 982 S C 1.153 175.773 174.600 0.032 0.000 1.248 982 S CA 0.076 58.297 58.200 0.035 0.000 1.089 982 S CB -0.574 62.656 63.200 0.050 0.000 0.900 982 S HN 1.538 nan 8.310 nan 0.000 0.496 983 V N 4.417 124.348 119.914 0.030 0.000 3.354 983 V HA 0.313 4.429 4.120 -0.008 0.000 0.258 983 V C 0.618 176.714 176.094 0.004 0.000 1.159 983 V CA -0.148 62.156 62.300 0.006 0.000 1.125 983 V CB -1.262 30.554 31.823 -0.013 0.000 0.774 983 V HN 0.842 nan 8.190 nan 0.000 0.464 984 Y N 2.084 122.341 120.300 -0.073 0.000 2.677 984 Y HA 0.414 4.959 4.550 -0.008 0.000 0.335 984 Y C 0.058 175.930 175.900 -0.046 0.000 1.162 984 Y CA -0.006 58.045 58.100 -0.081 0.000 1.483 984 Y CB 0.511 38.912 38.460 -0.098 0.000 1.209 984 Y HN 0.066 nan 8.280 nan 0.000 0.528 985 V N 10.083 129.614 119.914 -0.638 0.000 2.348 985 V HA 0.225 4.340 4.120 -0.008 0.000 0.270 985 V C -2.096 173.540 176.094 -0.763 0.000 1.037 985 V CA -2.127 59.884 62.300 -0.483 0.000 0.872 985 V CB 0.958 32.625 31.823 -0.260 0.000 1.002 985 V HN 0.727 nan 8.190 nan 0.000 0.464 986 P HA 0.070 nan 4.420 nan 0.000 0.257 986 P C -0.703 176.553 177.300 -0.073 0.000 1.269 986 P CA 0.288 63.331 63.100 -0.095 0.000 1.122 986 P CB 0.058 31.826 31.700 0.113 0.000 1.285 987 D N 1.882 122.238 120.400 -0.074 0.000 2.602 987 D HA 0.052 4.688 4.640 -0.008 0.000 0.228 987 D C 1.319 177.646 176.300 0.045 0.000 1.202 987 D CA -0.366 53.629 54.000 -0.008 0.000 1.084 987 D CB -0.111 40.684 40.800 -0.009 0.000 1.204 987 D HN 0.164 nan 8.370 nan 0.000 0.629 988 E N -0.137 120.067 120.200 0.007 0.000 2.331 988 E HA -0.186 4.159 4.350 -0.008 0.000 0.199 988 E C 1.508 178.030 176.600 -0.130 0.000 1.008 988 E CA 0.922 57.264 56.400 -0.096 0.000 0.843 988 E CB -0.649 28.935 29.700 -0.195 0.000 0.761 988 E HN 0.577 nan 8.360 nan 0.000 0.507 989 W N 1.550 122.853 121.300 0.006 0.000 2.658 989 W HA 0.114 4.769 4.660 -0.008 0.000 0.263 989 W C 0.888 177.459 176.519 0.086 0.000 1.274 989 W CA -0.066 57.307 57.345 0.047 0.000 1.343 989 W CB 0.030 29.535 29.460 0.076 0.000 1.106 989 W HN -0.021 nan 8.180 nan 0.000 0.615 990 E N 1.165 121.547 120.200 0.303 0.000 2.415 990 E HA 0.142 4.488 4.350 -0.008 0.000 0.260 990 E C -0.627 176.046 176.600 0.122 0.000 1.016 990 E CA 0.091 56.632 56.400 0.234 0.000 0.924 990 E CB 0.651 30.475 29.700 0.205 0.000 0.961 990 E HN -0.160 nan 8.360 nan 0.000 0.459 991 V N 4.473 124.445 119.914 0.096 0.000 2.555 991 V HA 0.346 4.461 4.120 -0.008 0.000 0.302 991 V C -0.278 175.836 176.094 0.033 0.000 1.038 991 V CA -0.614 61.716 62.300 0.050 0.000 0.887 991 V CB 2.026 33.875 31.823 0.043 0.000 0.991 991 V HN 0.764 nan 8.190 nan 0.000 0.434 992 S N 4.795 120.506 115.700 0.019 0.000 2.525 992 S HA 0.121 4.586 4.470 -0.008 0.000 0.285 992 S C 1.305 175.906 174.600 0.002 0.000 1.283 992 S CA 0.366 58.572 58.200 0.010 0.000 1.072 992 S CB 0.235 63.437 63.200 0.004 0.000 0.867 992 S HN 0.859 nan 8.310 nan 0.000 0.492 993 R N 2.809 123.308 120.500 -0.002 0.000 2.103 993 R HA -0.144 4.192 4.340 -0.008 0.000 0.242 993 R C 2.110 178.400 176.300 -0.017 0.000 1.142 993 R CA 1.957 58.050 56.100 -0.012 0.000 0.960 993 R CB -0.240 30.051 30.300 -0.015 0.000 0.858 993 R HN 0.853 nan 8.270 nan 0.000 0.439 994 E N 0.681 120.873 120.200 -0.015 0.000 2.409 994 E HA -0.177 4.168 4.350 -0.008 0.000 0.198 994 E C 0.739 177.329 176.600 -0.017 0.000 1.024 994 E CA 0.974 57.364 56.400 -0.017 0.000 0.861 994 E CB 0.053 29.745 29.700 -0.014 0.000 0.788 994 E HN 0.255 nan 8.360 nan 0.000 0.521 995 K N 0.529 120.921 120.400 -0.013 0.000 2.366 995 K HA 0.105 4.420 4.320 -0.008 0.000 0.198 995 K C 0.651 177.242 176.600 -0.014 0.000 1.044 995 K CA 0.136 56.416 56.287 -0.012 0.000 0.973 995 K CB 0.470 32.966 32.500 -0.008 0.000 0.767 995 K HN 0.205 nan 8.250 nan 0.000 0.475 996 I N 2.208 122.767 120.570 -0.019 0.000 2.321 996 I HA 0.125 4.291 4.170 -0.008 0.000 0.291 996 I C -0.085 176.010 176.117 -0.037 0.000 0.998 996 I CA -0.152 61.133 61.300 -0.024 0.000 1.227 996 I CB 1.160 39.145 38.000 -0.025 0.000 1.368 996 I HN -0.220 nan 8.210 nan 0.000 0.466 997 T N 7.380 121.914 114.554 -0.035 0.000 2.779 997 T HA 0.579 4.924 4.350 -0.008 0.000 0.280 997 T C 0.145 174.817 174.700 -0.047 0.000 0.987 997 T CA -0.509 61.566 62.100 -0.042 0.000 0.966 997 T CB 1.495 70.346 68.868 -0.028 0.000 0.933 997 T HN 0.253 nan 8.240 nan 0.000 0.442 998 L N 4.160 125.336 121.223 -0.078 0.000 2.292 998 L HA 0.446 4.781 4.340 -0.008 0.000 0.284 998 L C 0.847 177.701 176.870 -0.026 0.000 1.065 998 L CA -0.554 54.234 54.840 -0.086 0.000 0.806 998 L CB 1.114 43.019 42.059 -0.257 0.000 1.175 998 L HN 0.601 nan 8.230 nan 0.000 0.431 999 L N 2.917 124.157 121.223 0.028 0.000 2.349 999 L HA 0.266 4.602 4.340 -0.008 0.000 0.200 999 L C 0.612 177.525 176.870 0.071 0.000 1.064 999 L CA 0.299 55.162 54.840 0.038 0.000 0.821 999 L CB 0.150 42.227 42.059 0.029 0.000 1.027 999 L HN 0.686 nan 8.230 nan 0.000 0.476 1000 R N -0.464 120.113 120.500 0.128 0.000 2.690 1000 R HA 0.323 4.659 4.340 -0.008 0.000 0.269 1000 R C -1.337 175.077 176.300 0.190 0.000 1.037 1000 R CA -0.791 55.394 56.100 0.141 0.000 0.877 1000 R CB 1.127 31.468 30.300 0.069 0.000 1.255 1000 R HN -0.164 nan 8.270 nan 0.000 0.467 1001 E N 1.152 121.409 120.200 0.095 0.000 2.384 1001 E HA 0.086 4.432 4.350 -0.008 0.000 0.266 1001 E C 0.250 176.801 176.600 -0.081 0.000 1.012 1001 E CA 0.000 56.330 56.400 -0.117 0.000 0.901 1001 E CB 1.032 30.645 29.700 -0.144 0.000 0.967 1001 E HN 0.426 nan 8.360 nan 0.000 0.435 1002 L N 1.614 122.761 121.223 -0.126 0.000 2.388 1002 L HA 0.319 4.654 4.340 -0.008 0.000 0.209 1002 L C 1.020 177.847 176.870 -0.070 0.000 1.061 1002 L CA 0.335 55.137 54.840 -0.063 0.000 0.834 1002 L CB 0.274 42.313 42.059 -0.033 0.000 1.029 1002 L HN 0.732 nan 8.230 nan 0.000 0.473 1003 G N -0.908 107.821 108.800 -0.117 0.000 2.356 1003 G HA2 0.031 3.986 3.960 -0.008 0.000 0.300 1003 G HA3 0.031 3.986 3.960 -0.008 0.000 0.300 1003 G C -1.648 173.192 174.900 -0.101 0.000 1.331 1003 G CA -0.811 44.234 45.100 -0.091 0.000 0.905 1003 G HN -0.198 nan 8.290 nan 0.000 0.587 1004 Q N 0.464 120.221 119.800 -0.071 0.000 2.296 1004 Q HA 0.462 4.798 4.340 -0.008 0.000 0.263 1004 Q C 0.873 176.854 176.000 -0.032 0.000 1.026 1004 Q CA 0.580 56.347 55.803 -0.060 0.000 0.912 1004 Q CB 1.083 29.791 28.738 -0.049 0.000 1.198 1004 Q HN 0.923 nan 8.270 nan 0.000 0.407 1005 G N 1.175 109.965 108.800 -0.016 0.000 2.510 1005 G HA2 0.368 4.323 3.960 -0.008 0.000 0.280 1005 G HA3 0.368 4.323 3.960 -0.008 0.000 0.280 1005 G C 1.054 175.966 174.900 0.019 0.000 1.386 1005 G CA 0.225 45.340 45.100 0.025 0.000 1.047 1005 G HN 0.673 nan 8.290 nan 0.000 0.527 1006 S N -1.174 114.553 115.700 0.046 0.000 2.359 1006 S HA -0.028 4.438 4.470 -0.008 0.000 0.224 1006 S C 1.887 176.407 174.600 -0.134 0.000 1.035 1006 S CA 1.578 59.748 58.200 -0.050 0.000 1.018 1006 S CB -0.397 62.776 63.200 -0.045 0.000 0.876 1006 S HN 0.361 nan 8.310 nan 0.000 0.448 1007 F N 0.645 120.587 119.950 -0.013 0.000 2.619 1007 F HA 0.426 4.948 4.527 -0.008 0.000 0.293 1007 F C 1.478 177.174 175.800 -0.173 0.000 1.119 1007 F CA 0.643 58.589 58.000 -0.090 0.000 1.445 1007 F CB 0.632 39.565 39.000 -0.113 0.000 1.119 1007 F HN 0.527 nan 8.300 nan 0.000 0.573 1008 G N -0.605 108.212 108.800 0.029 0.000 2.344 1008 G HA2 0.252 4.207 3.960 -0.008 0.000 0.282 1008 G HA3 0.252 4.207 3.960 -0.008 0.000 0.282 1008 G C -1.503 173.367 174.900 -0.051 0.000 1.281 1008 G CA -1.024 44.049 45.100 -0.045 0.000 0.877 1008 G HN -0.162 nan 8.290 nan 0.000 0.494 1009 M N 0.933 120.478 119.600 -0.092 0.000 2.248 1009 M HA 0.527 5.003 4.480 -0.008 0.000 0.345 1009 M C -0.128 176.052 176.300 -0.201 0.000 1.243 1009 M CA -0.088 55.086 55.300 -0.210 0.000 1.090 1009 M CB 0.838 33.224 32.600 -0.358 0.000 1.683 1009 M HN 0.409 nan 8.290 nan 0.000 0.450 1010 V N 7.188 126.966 119.914 -0.226 0.000 2.427 1010 V HA 0.396 4.512 4.120 -0.008 0.000 0.286 1010 V C -0.886 175.061 176.094 -0.245 0.000 1.034 1010 V CA -0.539 61.694 62.300 -0.112 0.000 0.893 1010 V CB 0.818 32.627 31.823 -0.023 0.000 0.982 1010 V HN 0.746 nan 8.190 nan 0.000 0.452 1011 Y N 1.530 121.842 120.300 0.021 0.000 2.487 1011 Y HA 0.454 4.999 4.550 -0.008 0.000 0.337 1011 Y C 0.452 176.358 175.900 0.010 0.000 1.076 1011 Y CA -0.767 57.340 58.100 0.012 0.000 1.115 1011 Y CB 1.416 39.881 38.460 0.009 0.000 1.235 1011 Y HN 0.602 nan 8.280 nan 0.000 0.468 1012 E N 1.031 121.331 120.200 0.167 0.000 2.313 1012 E HA 0.531 4.877 4.350 -0.008 0.000 0.276 1012 E C -0.432 176.226 176.600 0.096 0.000 1.031 1012 E CA -0.238 56.220 56.400 0.097 0.000 0.857 1012 E CB 0.807 30.539 29.700 0.053 0.000 1.040 1012 E HN 0.898 nan 8.360 nan 0.000 0.408 1013 G N 2.916 111.750 108.800 0.056 0.000 2.798 1013 G HA2 0.270 4.226 3.960 -0.008 0.000 0.286 1013 G HA3 0.270 4.226 3.960 -0.008 0.000 0.286 1013 G C -1.309 173.596 174.900 0.008 0.000 1.389 1013 G CA -0.636 44.481 45.100 0.027 0.000 0.894 1013 G HN 0.589 nan 8.290 nan 0.000 0.488 1014 N N -0.452 118.246 118.700 -0.004 0.000 2.295 1014 N HA 0.563 5.298 4.740 -0.008 0.000 0.293 1014 N C -0.972 174.531 175.510 -0.011 0.000 1.040 1014 N CA -0.424 52.620 53.050 -0.010 0.000 0.840 1014 N CB 2.169 40.647 38.487 -0.014 0.000 1.468 1014 N HN 0.688 nan 8.380 nan 0.000 0.478 1015 A N 3.174 125.988 122.820 -0.009 0.000 2.303 1015 A HA 0.421 4.737 4.320 -0.008 0.000 0.320 1015 A C -0.247 177.329 177.584 -0.012 0.000 1.192 1015 A CA -0.726 51.306 52.037 -0.008 0.000 0.821 1015 A CB 0.921 19.921 19.000 -0.001 0.000 1.188 1015 A HN 0.755 nan 8.150 nan 0.000 0.492 1016 R N 2.688 123.180 120.500 -0.013 0.000 2.254 1016 R HA 0.303 4.639 4.340 -0.008 0.000 0.318 1016 R C -0.981 175.309 176.300 -0.016 0.000 1.031 1016 R CA -0.176 55.914 56.100 -0.015 0.000 0.905 1016 R CB 0.263 30.554 30.300 -0.015 0.000 1.050 1016 R HN 0.785 nan 8.270 nan 0.000 0.456 1017 D N 3.766 124.154 120.400 -0.019 0.000 2.689 1017 D HA -0.243 4.392 4.640 -0.008 0.000 0.237 1017 D C 0.428 176.712 176.300 -0.027 0.000 1.148 1017 D CA 0.999 54.985 54.000 -0.023 0.000 0.656 1017 D CB -0.700 40.087 40.800 -0.022 0.000 1.050 1017 D HN 0.701 nan 8.370 nan 0.000 0.426 1018 I N -0.783 119.772 120.570 -0.025 0.000 3.265 1018 I HA 0.079 4.244 4.170 -0.008 0.000 0.282 1018 I C 0.631 176.720 176.117 -0.046 0.000 1.207 1018 I CA 0.415 61.697 61.300 -0.028 0.000 1.449 1018 I CB 0.511 38.505 38.000 -0.010 0.000 1.121 1018 I HN -0.026 nan 8.210 nan 0.000 0.442 1019 I N 1.679 122.225 120.570 -0.041 0.000 2.436 1019 I HA 0.198 4.364 4.170 -0.008 0.000 0.289 1019 I C -0.090 176.001 176.117 -0.044 0.000 1.010 1019 I CA -0.751 60.520 61.300 -0.048 0.000 1.098 1019 I CB 1.612 39.591 38.000 -0.034 0.000 1.266 1019 I HN -0.078 nan 8.210 nan 0.000 0.434 1020 K N 4.541 124.909 120.400 -0.052 0.000 2.491 1020 K HA 0.129 4.444 4.320 -0.008 0.000 0.279 1020 K C 1.086 177.667 176.600 -0.032 0.000 1.026 1020 K CA 1.390 57.651 56.287 -0.043 0.000 1.070 1020 K CB 0.236 32.707 32.500 -0.048 0.000 0.887 1020 K HN 0.960 nan 8.250 nan 0.000 0.481 1021 G N 3.130 111.914 108.800 -0.027 0.000 2.195 1021 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.246 1021 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.246 1021 G C -0.419 174.469 174.900 -0.019 0.000 0.984 1021 G CA 0.179 45.266 45.100 -0.021 0.000 0.633 1021 G HN 0.649 nan 8.290 nan 0.000 0.525 1022 E N -0.059 120.127 120.200 -0.022 0.000 2.191 1022 E HA 0.651 4.996 4.350 -0.008 0.000 0.263 1022 E C 1.037 177.624 176.600 -0.022 0.000 0.881 1022 E CA -0.132 56.255 56.400 -0.021 0.000 0.757 1022 E CB 1.577 31.264 29.700 -0.022 0.000 1.147 1022 E HN 0.363 nan 8.360 nan 0.000 0.414 1023 A N 4.076 126.884 122.820 -0.020 0.000 1.930 1023 A HA -0.129 4.187 4.320 -0.008 0.000 0.217 1023 A C 0.678 178.251 177.584 -0.019 0.000 1.175 1023 A CA 1.248 53.273 52.037 -0.019 0.000 0.627 1023 A CB -0.187 18.802 19.000 -0.017 0.000 0.815 1023 A HN 0.692 nan 8.150 nan 0.000 0.443 1024 E N -2.034 118.154 120.200 -0.021 0.000 2.356 1024 E HA 0.604 4.949 4.350 -0.008 0.000 0.275 1024 E C -1.525 175.060 176.600 -0.025 0.000 0.904 1024 E CA -0.853 55.534 56.400 -0.022 0.000 0.757 1024 E CB 1.564 31.251 29.700 -0.021 0.000 1.232 1024 E HN -0.073 nan 8.360 nan 0.000 0.442 1025 T N 1.707 116.248 114.554 -0.023 0.000 2.879 1025 T HA 0.371 4.716 4.350 -0.008 0.000 0.290 1025 T C -0.400 174.286 174.700 -0.023 0.000 0.993 1025 T CA -0.862 61.224 62.100 -0.024 0.000 0.975 1025 T CB 1.036 69.894 68.868 -0.017 0.000 0.981 1025 T HN 0.332 nan 8.240 nan 0.000 0.439 1026 R N 1.780 122.260 120.500 -0.034 0.000 2.489 1026 R HA 0.489 4.824 4.340 -0.008 0.000 0.287 1026 R C 0.114 176.404 176.300 -0.016 0.000 1.053 1026 R CA -0.379 55.702 56.100 -0.031 0.000 1.036 1026 R CB 0.342 30.610 30.300 -0.054 0.000 0.966 1026 R HN 0.527 nan 8.270 nan 0.000 0.432 1027 V N -1.267 118.646 119.914 -0.001 0.000 3.078 1027 V HA 0.843 4.958 4.120 -0.008 0.000 0.311 1027 V C -0.604 175.507 176.094 0.029 0.000 1.138 1027 V CA -1.302 61.006 62.300 0.014 0.000 1.007 1027 V CB 2.056 33.892 31.823 0.021 0.000 1.045 1027 V HN 0.808 nan 8.190 nan 0.000 0.432 1028 A N 1.919 124.762 122.820 0.038 0.000 2.301 1028 A HA 0.844 5.159 4.320 -0.008 0.000 0.312 1028 A C -0.513 177.118 177.584 0.079 0.000 1.182 1028 A CA -0.632 51.441 52.037 0.059 0.000 0.826 1028 A CB 1.245 20.273 19.000 0.048 0.000 1.134 1028 A HN 1.443 nan 8.150 nan 0.000 0.501 1029 V N 3.944 123.932 119.914 0.124 0.000 2.378 1029 V HA 0.286 4.401 4.120 -0.008 0.000 0.288 1029 V C -0.150 176.073 176.094 0.215 0.000 1.016 1029 V CA -0.653 61.735 62.300 0.147 0.000 0.840 1029 V CB 1.279 33.179 31.823 0.128 0.000 0.994 1029 V HN 0.906 nan 8.190 nan 0.000 0.431 1030 K N 3.159 123.680 120.400 0.202 0.000 2.156 1030 K HA 0.734 5.049 4.320 -0.008 0.000 0.271 1030 K C 0.032 176.844 176.600 0.354 0.000 0.995 1030 K CA -0.479 55.972 56.287 0.273 0.000 0.890 1030 K CB 1.891 34.576 32.500 0.309 0.000 1.073 1030 K HN 0.810 nan 8.250 nan 0.000 0.454 1031 T N -2.210 112.439 114.554 0.160 0.000 2.901 1031 T HA 0.361 4.706 4.350 -0.008 0.000 0.293 1031 T C -0.672 173.721 174.700 -0.512 0.000 1.084 1031 T CA -0.908 61.135 62.100 -0.094 0.000 1.008 1031 T CB 1.604 70.515 68.868 0.071 0.000 1.170 1031 T HN 0.303 nan 8.240 nan 0.000 0.509 1032 V N 2.599 122.068 119.914 -0.741 0.000 2.481 1032 V HA 0.514 4.629 4.120 -0.008 0.000 0.286 1032 V C -0.040 175.921 176.094 -0.221 0.000 1.042 1032 V CA -0.837 61.116 62.300 -0.579 0.000 0.928 1032 V CB 0.466 31.898 31.823 -0.651 0.000 0.986 1032 V HN 1.151 nan 8.190 nan 0.000 0.462 1033 N N 4.270 122.898 118.700 -0.121 0.000 2.453 1033 N HA 0.275 5.011 4.740 -0.008 0.000 0.253 1033 N C 0.869 176.348 175.510 -0.052 0.000 1.252 1033 N CA 0.359 53.369 53.050 -0.067 0.000 0.917 1033 N CB 0.549 39.006 38.487 -0.050 0.000 1.117 1033 N HN 0.748 nan 8.380 nan 0.000 0.442 1034 E N 0.072 120.251 120.200 -0.033 0.000 2.333 1034 E HA -0.167 4.179 4.350 -0.008 0.000 0.198 1034 E C 1.579 178.167 176.600 -0.021 0.000 1.007 1034 E CA 1.408 57.793 56.400 -0.025 0.000 0.845 1034 E CB -1.008 28.684 29.700 -0.014 0.000 0.766 1034 E HN 0.784 nan 8.360 nan 0.000 0.507 1035 S N -0.829 114.857 115.700 -0.022 0.000 2.562 1035 S HA 0.551 5.016 4.470 -0.008 0.000 0.221 1035 S C 1.360 175.951 174.600 -0.015 0.000 0.975 1035 S CA 0.257 58.447 58.200 -0.017 0.000 0.918 1035 S CB -0.081 63.107 63.200 -0.019 0.000 0.772 1035 S HN 0.883 nan 8.310 nan 0.000 0.531 1036 A N 2.658 125.469 122.820 -0.016 0.000 2.462 1036 A HA 0.538 4.853 4.320 -0.008 0.000 0.243 1036 A C 0.838 178.425 177.584 0.005 0.000 1.076 1036 A CA -0.138 51.898 52.037 -0.001 0.000 0.773 1036 A CB -0.003 19.000 19.000 0.005 0.000 1.010 1036 A HN 0.680 nan 8.150 nan 0.000 0.493 1037 S N 1.784 117.494 115.700 0.016 0.000 2.608 1037 S HA 0.215 4.681 4.470 -0.008 0.000 0.261 1037 S C 1.096 175.711 174.600 0.025 0.000 1.314 1037 S CA 0.014 58.224 58.200 0.017 0.000 0.992 1037 S CB 0.368 63.580 63.200 0.019 0.000 0.935 1037 S HN 1.147 nan 8.310 nan 0.000 0.564 1038 L N 0.854 122.089 121.223 0.020 0.000 2.042 1038 L HA -0.037 4.299 4.340 -0.008 0.000 0.210 1038 L C 2.736 179.627 176.870 0.035 0.000 1.076 1038 L CA 1.879 56.732 54.840 0.022 0.000 0.749 1038 L CB -0.973 41.095 42.059 0.016 0.000 0.893 1038 L HN 0.902 nan 8.230 nan 0.000 0.432 1039 R N -0.386 120.137 120.500 0.039 0.000 2.083 1039 R HA -0.207 4.128 4.340 -0.008 0.000 0.237 1039 R C 2.172 178.524 176.300 0.087 0.000 1.137 1039 R CA 2.066 58.197 56.100 0.051 0.000 0.951 1039 R CB -0.226 30.100 30.300 0.042 0.000 0.851 1039 R HN 0.548 nan 8.270 nan 0.000 0.434 1040 E N -0.439 119.824 120.200 0.104 0.000 2.150 1040 E HA -0.166 4.180 4.350 -0.008 0.000 0.193 1040 E C 2.201 178.931 176.600 0.217 0.000 0.985 1040 E CA 1.004 57.523 56.400 0.199 0.000 0.814 1040 E CB 0.064 29.861 29.700 0.163 0.000 0.752 1040 E HN 0.341 nan 8.360 nan 0.000 0.466 1041 R N 0.348 120.912 120.500 0.105 0.000 2.075 1041 R HA -0.090 4.246 4.340 -0.008 0.000 0.232 1041 R C 2.365 178.708 176.300 0.071 0.000 1.126 1041 R CA 1.108 57.249 56.100 0.068 0.000 0.963 1041 R CB -0.295 30.020 30.300 0.026 0.000 0.858 1041 R HN 0.183 nan 8.270 nan 0.000 0.435 1042 I N 0.878 121.481 120.570 0.055 0.000 2.226 1042 I HA -0.248 3.917 4.170 -0.008 0.000 0.245 1042 I C 2.003 178.133 176.117 0.021 0.000 1.100 1042 I CA 1.460 62.779 61.300 0.031 0.000 1.374 1042 I CB -0.215 37.804 38.000 0.032 0.000 1.057 1042 I HN 0.200 nan 8.210 nan 0.000 0.413 1043 E N 0.218 120.462 120.200 0.073 0.000 2.150 1043 E HA -0.230 4.115 4.350 -0.008 0.000 0.193 1043 E C 2.006 178.585 176.600 -0.035 0.000 0.985 1043 E CA 1.076 57.533 56.400 0.094 0.000 0.814 1043 E CB -0.139 29.697 29.700 0.227 0.000 0.752 1043 E HN 0.390 nan 8.360 nan 0.000 0.466 1044 F N 1.139 120.847 119.950 -0.402 0.000 2.102 1044 F HA -0.180 4.343 4.527 -0.007 0.000 0.298 1044 F C 1.851 177.337 175.800 -0.523 0.000 1.105 1044 F CA 1.302 58.734 58.000 -0.948 0.000 1.239 1044 F CB -0.140 38.319 39.000 -0.901 0.000 0.991 1044 F HN -0.058 nan 8.300 nan 0.000 0.474 1045 L N 0.003 121.019 121.223 -0.344 0.000 2.109 1045 L HA -0.216 4.120 4.340 -0.008 0.000 0.207 1045 L C 2.074 178.772 176.870 -0.286 0.000 1.086 1045 L CA 1.023 55.634 54.840 -0.382 0.000 0.760 1045 L CB -0.630 41.292 42.059 -0.228 0.000 0.910 1045 L HN 0.116 nan 8.230 nan 0.000 0.437 1046 N N -0.252 118.341 118.700 -0.178 0.000 2.244 1046 N HA -0.167 4.568 4.740 -0.008 0.000 0.183 1046 N C 1.657 177.072 175.510 -0.159 0.000 1.016 1046 N CA 0.941 53.924 53.050 -0.111 0.000 0.866 1046 N CB -0.052 38.407 38.487 -0.047 0.000 0.980 1046 N HN 0.367 nan 8.380 nan 0.000 0.430 1047 E N 0.615 120.678 120.200 -0.228 0.000 2.077 1047 E HA -0.088 4.257 4.350 -0.008 0.000 0.193 1047 E C 1.862 178.265 176.600 -0.328 0.000 0.989 1047 E CA 1.007 57.255 56.400 -0.253 0.000 0.800 1047 E CB -0.087 29.455 29.700 -0.264 0.000 0.746 1047 E HN 0.344 nan 8.360 nan 0.000 0.452 1048 A N 0.916 123.477 122.820 -0.432 0.000 1.940 1048 A HA -0.216 4.099 4.320 -0.008 0.000 0.219 1048 A C 2.293 179.673 177.584 -0.341 0.000 1.176 1048 A CA 1.808 53.593 52.037 -0.420 0.000 0.631 1048 A CB -0.604 18.093 19.000 -0.506 0.000 0.814 1048 A HN 0.192 nan 8.150 nan 0.000 0.446 1049 S N -0.772 114.791 115.700 -0.227 0.000 2.368 1049 S HA -0.128 4.338 4.470 -0.008 0.000 0.225 1049 S C 1.905 176.331 174.600 -0.291 0.000 1.030 1049 S CA 1.542 59.632 58.200 -0.183 0.000 0.999 1049 S CB -0.452 62.710 63.200 -0.063 0.000 0.844 1049 S HN 0.323 nan 8.310 nan 0.000 0.459 1050 V N 2.428 122.180 119.914 -0.270 0.000 2.343 1050 V HA -0.167 3.949 4.120 -0.008 0.000 0.247 1050 V C 2.441 178.182 176.094 -0.589 0.000 1.051 1050 V CA 1.566 63.672 62.300 -0.323 0.000 1.036 1050 V CB -0.536 31.181 31.823 -0.177 0.000 0.654 1050 V HN 0.514 nan 8.190 nan 0.000 0.451 1051 M N -0.501 118.811 119.600 -0.480 0.000 2.358 1051 M HA -0.132 4.344 4.480 -0.008 0.000 0.264 1051 M C 2.018 178.005 176.300 -0.522 0.000 1.064 1051 M CA 1.352 56.401 55.300 -0.419 0.000 1.093 1051 M CB -1.162 31.302 32.600 -0.227 0.000 1.401 1051 M HN 0.372 nan 8.290 nan 0.000 0.440 1052 K N -0.094 119.891 120.400 -0.690 0.000 2.152 1052 K HA -0.103 4.212 4.320 -0.008 0.000 0.206 1052 K C 1.935 178.336 176.600 -0.331 0.000 1.048 1052 K CA 1.343 57.122 56.287 -0.846 0.000 0.933 1052 K CB -0.471 31.487 32.500 -0.902 0.000 0.721 1052 K HN 0.473 nan 8.250 nan 0.000 0.447 1053 G N 0.392 108.946 108.800 -0.410 0.000 2.848 1053 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.208 1053 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.208 1053 G C -0.072 174.787 174.900 -0.068 0.000 1.152 1053 G CA -0.077 44.870 45.100 -0.255 0.000 0.789 1053 G HN 0.001 nan 8.290 nan 0.000 0.531 1054 F N 1.264 121.281 119.950 0.112 0.000 2.404 1054 F HA 0.455 4.976 4.527 -0.010 0.000 0.354 1054 F C 0.547 176.428 175.800 0.135 0.000 1.122 1054 F CA -1.793 56.336 58.000 0.215 0.000 1.080 1054 F CB 1.768 40.874 39.000 0.177 0.000 1.131 1054 F HN -0.075 nan 8.300 nan 0.000 0.471 1055 T N -0.618 114.115 114.554 0.299 0.000 3.504 1055 T HA 0.361 4.707 4.350 -0.008 0.000 0.286 1055 T C -0.778 173.809 174.700 -0.188 0.000 1.530 1055 T CA -0.525 61.632 62.100 0.095 0.000 1.652 1055 T CB -0.159 68.800 68.868 0.152 0.000 0.895 1055 T HN 0.610 nan 8.240 nan 0.000 0.674 1056 C N 2.207 121.260 119.300 -0.411 0.000 2.379 1056 C HA 0.561 5.017 4.460 -0.008 0.000 0.323 1056 C C 1.787 176.611 174.990 -0.277 0.000 1.262 1056 C CA -0.377 58.293 59.018 -0.580 0.000 1.581 1056 C CB 0.256 27.316 27.740 -1.134 0.000 2.221 1056 C HN 1.013 nan 8.230 nan 0.000 0.497 1057 H N 1.741 120.601 119.070 -0.349 0.000 2.456 1057 H HA -0.058 4.503 4.556 0.007 0.000 0.296 1057 H C 1.073 176.159 175.328 -0.402 0.000 1.079 1057 H CA 2.186 57.998 56.048 -0.393 0.000 1.322 1057 H CB 0.004 29.438 29.762 -0.546 0.000 1.388 1057 H HN 0.896 nan 8.280 nan 0.000 0.538 1058 H N -1.417 117.605 119.070 -0.081 0.000 2.505 1058 H HA 0.345 4.897 4.556 -0.006 0.000 0.286 1058 H C -0.669 174.595 175.328 -0.106 0.000 1.072 1058 H CA -0.209 55.796 56.048 -0.072 0.000 1.141 1058 H CB 0.758 30.547 29.762 0.045 0.000 1.550 1058 H HN 0.004 nan 8.280 nan 0.000 0.547 1059 V N 1.363 121.223 119.914 -0.089 0.000 2.588 1059 V HA 0.122 4.237 4.120 -0.008 0.000 0.304 1059 V C 0.149 176.212 176.094 -0.050 0.000 1.042 1059 V CA -1.197 61.057 62.300 -0.078 0.000 0.877 1059 V CB 2.400 34.130 31.823 -0.154 0.000 0.996 1059 V HN -0.015 nan 8.190 nan 0.000 0.425 1060 V N 5.679 125.593 119.914 0.001 0.000 2.539 1060 V HA 0.062 4.178 4.120 -0.008 0.000 0.300 1060 V C 0.801 176.918 176.094 0.038 0.000 1.019 1060 V CA 0.230 62.537 62.300 0.012 0.000 1.160 1060 V CB -0.171 31.674 31.823 0.036 0.000 0.901 1060 V HN 1.010 nan 8.190 nan 0.000 0.481 1061 R N 4.806 125.325 120.500 0.031 0.000 2.540 1061 R HA 0.698 5.034 4.340 -0.008 0.000 0.287 1061 R C -0.654 175.696 176.300 0.083 0.000 0.980 1061 R CA -1.015 55.129 56.100 0.073 0.000 0.966 1061 R CB 1.249 31.595 30.300 0.077 0.000 1.106 1061 R HN 0.486 nan 8.270 nan 0.000 0.480 1062 L N 3.298 124.574 121.223 0.088 0.000 2.416 1062 L HA 0.126 4.462 4.340 -0.008 0.000 0.272 1062 L C -0.024 177.026 176.870 0.299 0.000 1.161 1062 L CA 0.325 55.214 54.840 0.081 0.000 0.845 1062 L CB 0.710 42.689 42.059 -0.134 0.000 1.119 1062 L HN 0.888 nan 8.230 nan 0.000 0.464 1063 L N 3.860 125.241 121.223 0.265 0.000 2.577 1063 L HA 0.521 4.857 4.340 -0.008 0.000 0.225 1063 L C 0.816 177.888 176.870 0.336 0.000 1.053 1063 L CA 0.343 55.348 54.840 0.276 0.000 0.866 1063 L CB 0.244 42.376 42.059 0.122 0.000 1.132 1063 L HN 0.821 nan 8.230 nan 0.000 0.486 1064 G N -0.571 108.420 108.800 0.319 0.000 2.466 1064 G HA2 0.483 4.438 3.960 -0.008 0.000 0.291 1064 G HA3 0.483 4.438 3.960 -0.008 0.000 0.291 1064 G C -2.058 172.936 174.900 0.157 0.000 1.460 1064 G CA -0.408 44.867 45.100 0.291 0.000 0.791 1064 G HN -0.299 nan 8.290 nan 0.000 0.505 1065 V N -0.147 119.853 119.914 0.142 0.000 2.709 1065 V HA 0.612 4.727 4.120 -0.008 0.000 0.308 1065 V C -0.384 175.701 176.094 -0.014 0.000 1.062 1065 V CA -0.764 61.526 62.300 -0.017 0.000 0.901 1065 V CB 1.957 33.685 31.823 -0.157 0.000 1.003 1065 V HN 0.752 nan 8.190 nan 0.000 0.425 1066 V N 3.678 123.555 119.914 -0.063 0.000 2.293 1066 V HA 0.316 4.431 4.120 -0.008 0.000 0.275 1066 V C 0.870 176.910 176.094 -0.090 0.000 1.021 1066 V CA 0.307 62.582 62.300 -0.041 0.000 0.815 1066 V CB 1.076 32.888 31.823 -0.017 0.000 1.025 1066 V HN 1.059 nan 8.190 nan 0.000 0.448 1067 S N 2.690 118.329 115.700 -0.102 0.000 2.540 1067 S HA 0.259 4.724 4.470 -0.008 0.000 0.222 1067 S C 0.509 175.091 174.600 -0.031 0.000 1.008 1067 S CA -0.427 57.694 58.200 -0.132 0.000 0.939 1067 S CB 0.018 63.054 63.200 -0.274 0.000 0.865 1067 S HN 0.613 nan 8.310 nan 0.000 0.499 1068 K N 2.647 123.047 120.400 -0.001 0.000 2.285 1068 K HA 0.536 4.852 4.320 -0.008 0.000 0.286 1068 K C 0.775 177.375 176.600 -0.000 0.000 1.072 1068 K CA 0.288 56.582 56.287 0.012 0.000 0.913 1068 K CB 0.654 33.167 32.500 0.022 0.000 1.067 1068 K HN 0.443 nan 8.250 nan 0.000 0.479 1069 G N 2.272 111.072 108.800 -0.000 0.000 2.796 1069 G HA2 -0.224 3.731 3.960 -0.008 0.000 0.226 1069 G HA3 -0.224 3.731 3.960 -0.008 0.000 0.226 1069 G C -1.001 173.893 174.900 -0.010 0.000 1.381 1069 G CA -0.791 44.306 45.100 -0.005 0.000 0.867 1069 G HN 0.467 nan 8.290 nan 0.000 0.552 1070 Q N 0.150 119.943 119.800 -0.012 0.000 2.345 1070 Q HA 0.608 4.944 4.340 -0.008 0.000 0.268 1070 Q C -1.917 174.072 176.000 -0.020 0.000 1.054 1070 Q CA -1.396 54.398 55.803 -0.015 0.000 0.835 1070 Q CB 1.852 30.581 28.738 -0.014 0.000 1.339 1070 Q HN 0.690 nan 8.270 nan 0.000 0.447 1071 P HA 0.211 nan 4.420 nan 0.000 0.277 1071 P C -0.628 176.668 177.300 -0.007 0.000 1.240 1071 P CA -0.341 62.746 63.100 -0.021 0.000 0.798 1071 P CB 0.558 32.242 31.700 -0.027 0.000 0.979 1072 T N 2.299 116.861 114.554 0.012 0.000 2.902 1072 T HA 0.235 4.580 4.350 -0.008 0.000 0.301 1072 T C 0.326 175.096 174.700 0.118 0.000 1.012 1072 T CA 0.088 62.218 62.100 0.050 0.000 1.151 1072 T CB -0.146 68.786 68.868 0.106 0.000 0.946 1072 T HN 0.200 nan 8.240 nan 0.000 0.542 1073 L N 3.220 124.480 121.223 0.063 0.000 2.341 1073 L HA 0.604 4.939 4.340 -0.008 0.000 0.278 1073 L C -0.507 176.378 176.870 0.024 0.000 1.005 1073 L CA -1.162 53.727 54.840 0.081 0.000 0.818 1073 L CB 1.749 43.824 42.059 0.026 0.000 1.259 1073 L HN 0.315 nan 8.230 nan 0.000 0.418 1074 V N 4.142 124.087 119.914 0.053 0.000 2.334 1074 V HA 0.302 4.418 4.120 -0.008 0.000 0.281 1074 V C 0.038 176.129 176.094 -0.005 0.000 1.016 1074 V CA -0.580 61.665 62.300 -0.091 0.000 0.832 1074 V CB 2.007 33.630 31.823 -0.335 0.000 0.999 1074 V HN 0.445 nan 8.190 nan 0.000 0.439 1075 V N 6.609 126.524 119.914 0.002 0.000 2.364 1075 V HA 0.500 4.616 4.120 -0.008 0.000 0.272 1075 V C 0.155 176.275 176.094 0.044 0.000 1.036 1075 V CA -0.294 62.028 62.300 0.037 0.000 0.880 1075 V CB 1.258 33.110 31.823 0.047 0.000 0.991 1075 V HN 0.699 nan 8.190 nan 0.000 0.460 1076 M N 3.282 122.907 119.600 0.042 0.000 2.664 1076 M HA 0.452 4.928 4.480 -0.008 0.000 0.314 1076 M C 0.155 176.478 176.300 0.038 0.000 1.200 1076 M CA -0.861 54.463 55.300 0.040 0.000 0.916 1076 M CB 1.916 34.534 32.600 0.030 0.000 1.717 1076 M HN 0.869 nan 8.290 nan 0.000 0.470 1077 E N 0.998 121.218 120.200 0.035 0.000 2.452 1077 E HA 0.193 4.539 4.350 -0.008 0.000 0.261 1077 E C -0.962 175.642 176.600 0.008 0.000 0.987 1077 E CA -0.405 56.005 56.400 0.016 0.000 0.926 1077 E CB 0.538 30.241 29.700 0.004 0.000 0.934 1077 E HN 0.453 nan 8.360 nan 0.000 0.452 1078 L N 3.730 124.952 121.223 -0.002 0.000 2.380 1078 L HA 0.176 4.511 4.340 -0.008 0.000 0.273 1078 L C -0.492 176.367 176.870 -0.019 0.000 1.138 1078 L CA 0.036 54.871 54.840 -0.008 0.000 0.832 1078 L CB 1.010 43.059 42.059 -0.017 0.000 1.124 1078 L HN 0.673 nan 8.230 nan 0.000 0.454 1079 M N 5.757 125.347 119.600 -0.016 0.000 2.131 1079 M HA 0.293 4.768 4.480 -0.008 0.000 0.345 1079 M C 0.894 177.170 176.300 -0.040 0.000 1.060 1079 M CA -0.291 54.994 55.300 -0.024 0.000 1.011 1079 M CB 0.455 33.050 32.600 -0.009 0.000 1.328 1079 M HN 0.805 nan 8.290 nan 0.000 0.396 1080 A N 1.590 124.364 122.820 -0.078 0.000 2.019 1080 A HA -0.117 4.198 4.320 -0.008 0.000 0.219 1080 A C 1.473 178.900 177.584 -0.262 0.000 1.164 1080 A CA 1.361 53.304 52.037 -0.158 0.000 0.644 1080 A CB -0.490 18.408 19.000 -0.169 0.000 0.805 1080 A HN 0.764 nan 8.150 nan 0.000 0.449 1081 H N -0.675 118.336 119.070 -0.097 0.000 2.526 1081 H HA 0.302 4.853 4.556 -0.009 0.000 0.274 1081 H C 1.537 176.863 175.328 -0.003 0.000 0.999 1081 H CA 0.506 56.511 56.048 -0.071 0.000 1.157 1081 H CB -0.279 29.343 29.762 -0.233 0.000 1.407 1081 H HN 0.626 nan 8.280 nan 0.000 0.568 1082 G N 2.000 110.838 108.800 0.063 0.000 2.598 1082 G HA2 -0.263 3.692 3.960 -0.008 0.000 0.244 1082 G HA3 -0.263 3.692 3.960 -0.008 0.000 0.244 1082 G C -0.142 174.808 174.900 0.083 0.000 1.302 1082 G CA -0.057 45.086 45.100 0.072 0.000 0.903 1082 G HN 0.500 nan 8.290 nan 0.000 0.575 1083 D N 0.072 120.529 120.400 0.095 0.000 2.362 1083 D HA 0.274 4.909 4.640 -0.008 0.000 0.242 1083 D C 1.651 178.039 176.300 0.145 0.000 1.132 1083 D CA -0.125 53.934 54.000 0.098 0.000 0.907 1083 D CB 1.569 42.419 40.800 0.082 0.000 1.195 1083 D HN 0.600 nan 8.370 nan 0.000 0.429 1084 L N 1.781 123.087 121.223 0.139 0.000 2.141 1084 L HA -0.132 4.204 4.340 -0.008 0.000 0.209 1084 L C 2.428 179.424 176.870 0.210 0.000 1.094 1084 L CA 1.653 56.609 54.840 0.193 0.000 0.763 1084 L CB -0.788 41.363 42.059 0.152 0.000 0.908 1084 L HN 0.589 nan 8.230 nan 0.000 0.437 1085 K N -0.637 119.861 120.400 0.162 0.000 2.002 1085 K HA -0.194 4.122 4.320 -0.008 0.000 0.209 1085 K C 2.179 178.859 176.600 0.134 0.000 1.048 1085 K CA 1.877 58.255 56.287 0.151 0.000 0.930 1085 K CB -0.247 32.340 32.500 0.144 0.000 0.714 1085 K HN 0.584 nan 8.250 nan 0.000 0.438 1086 S N -0.325 115.458 115.700 0.138 0.000 2.402 1086 S HA -0.197 4.268 4.470 -0.008 0.000 0.229 1086 S C 2.052 176.740 174.600 0.147 0.000 1.021 1086 S CA 0.919 59.194 58.200 0.124 0.000 0.974 1086 S CB -0.738 62.532 63.200 0.117 0.000 0.800 1086 S HN 0.509 nan 8.310 nan 0.000 0.484 1087 Y N 2.530 122.878 120.300 0.079 0.000 2.114 1087 Y HA 0.003 4.550 4.550 -0.006 0.000 0.284 1087 Y C 2.017 177.947 175.900 0.049 0.000 1.143 1087 Y CA 1.360 59.510 58.100 0.083 0.000 1.135 1087 Y CB -0.613 37.910 38.460 0.104 0.000 0.980 1087 Y HN 0.204 nan 8.280 nan 0.000 0.499 1088 L N -0.171 121.036 121.223 -0.028 0.000 2.013 1088 L HA -0.289 4.047 4.340 -0.008 0.000 0.212 1088 L C 2.751 179.543 176.870 -0.129 0.000 1.073 1088 L CA 1.494 56.261 54.840 -0.123 0.000 0.753 1088 L CB -0.612 41.448 42.059 0.002 0.000 0.890 1088 L HN 0.126 nan 8.230 nan 0.000 0.432 1089 R N 0.083 120.555 120.500 -0.046 0.000 2.117 1089 R HA -0.170 4.165 4.340 -0.008 0.000 0.243 1089 R C 2.548 178.811 176.300 -0.062 0.000 1.143 1089 R CA 1.838 57.918 56.100 -0.033 0.000 0.968 1089 R CB -0.848 29.462 30.300 0.017 0.000 0.863 1089 R HN 0.560 nan 8.270 nan 0.000 0.444 1090 S N 0.107 115.755 115.700 -0.086 0.000 2.447 1090 S HA -0.030 4.435 4.470 -0.008 0.000 0.233 1090 S C 1.898 176.415 174.600 -0.138 0.000 1.006 1090 S CA 0.640 58.788 58.200 -0.086 0.000 0.957 1090 S CB -0.197 62.972 63.200 -0.051 0.000 0.773 1090 S HN 0.280 nan 8.310 nan 0.000 0.507 1091 L N 0.576 121.669 121.223 -0.217 0.000 2.592 1091 L HA 0.273 4.608 4.340 -0.008 0.000 0.227 1091 L C 1.001 177.786 176.870 -0.142 0.000 1.127 1091 L CA -0.237 54.474 54.840 -0.215 0.000 0.884 1091 L CB -0.147 41.720 42.059 -0.320 0.000 1.065 1091 L HN 0.111 nan 8.230 nan 0.000 0.457 1092 R N 1.241 121.674 120.500 -0.111 0.000 2.643 1092 R HA 0.036 4.371 4.340 -0.008 0.000 0.270 1092 R C -1.193 175.067 176.300 -0.067 0.000 1.061 1092 R CA -1.253 54.797 56.100 -0.083 0.000 1.107 1092 R CB 0.173 30.434 30.300 -0.065 0.000 0.999 1092 R HN -0.130 nan 8.270 nan 0.000 0.460 1093 P HA -0.232 nan 4.420 nan 0.000 0.216 1093 P C 0.680 177.959 177.300 -0.036 0.000 1.150 1093 P CA 1.492 64.564 63.100 -0.047 0.000 0.837 1093 P CB 0.143 31.817 31.700 -0.044 0.000 0.786 1094 E N 0.174 120.354 120.200 -0.033 0.000 2.435 1094 E HA 0.060 4.405 4.350 -0.008 0.000 0.195 1094 E C 0.715 177.304 176.600 -0.019 0.000 1.029 1094 E CA -0.028 56.358 56.400 -0.023 0.000 0.865 1094 E CB -0.733 28.955 29.700 -0.019 0.000 0.833 1094 E HN 0.033 nan 8.360 nan 0.000 0.510 1095 A N 1.320 124.125 122.820 -0.024 0.000 2.546 1095 A HA 0.279 4.595 4.320 -0.008 0.000 0.243 1095 A C 1.329 178.907 177.584 -0.010 0.000 1.063 1095 A CA 0.798 52.824 52.037 -0.018 0.000 0.757 1095 A CB 0.042 19.025 19.000 -0.029 0.000 0.991 1095 A HN 0.421 nan 8.150 nan 0.000 0.503 1096 E N 2.319 122.518 120.200 -0.001 0.000 2.208 1096 E HA -0.182 4.164 4.350 -0.008 0.000 0.193 1096 E C 1.024 177.630 176.600 0.009 0.000 0.988 1096 E CA 1.289 57.692 56.400 0.004 0.000 0.828 1096 E CB -0.636 29.069 29.700 0.008 0.000 0.763 1096 E HN 0.921 nan 8.360 nan 0.000 0.478 1097 N N 0.553 119.259 118.700 0.011 0.000 2.295 1097 N HA -0.022 4.713 4.740 -0.008 0.000 0.221 1097 N C -0.054 175.467 175.510 0.018 0.000 1.129 1097 N CA -0.314 52.749 53.050 0.022 0.000 0.836 1097 N CB -0.427 38.080 38.487 0.033 0.000 1.040 1097 N HN 0.209 nan 8.380 nan 0.000 0.494 1098 N N 2.702 121.402 118.700 0.001 0.000 2.411 1098 N HA 0.013 4.748 4.740 -0.008 0.000 0.261 1098 N C -1.455 174.059 175.510 0.006 0.000 1.248 1098 N CA -0.626 52.416 53.050 -0.014 0.000 0.885 1098 N CB 1.039 39.510 38.487 -0.026 0.000 1.062 1098 N HN 0.168 nan 8.380 nan 0.000 0.471 1099 P HA 0.143 nan 4.420 nan 0.000 0.253 1099 P C 0.411 177.726 177.300 0.025 0.000 1.281 1099 P CA 0.224 63.351 63.100 0.045 0.000 0.792 1099 P CB -0.076 31.678 31.700 0.090 0.000 1.193 1100 G N -1.042 107.758 108.800 -0.000 0.000 2.147 1100 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.244 1100 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.244 1100 G C 0.371 175.258 174.900 -0.021 0.000 1.005 1100 G CA 0.122 45.218 45.100 -0.007 0.000 0.713 1100 G HN 0.839 nan 8.290 nan 0.000 0.515 1101 R N -0.487 119.988 120.500 -0.042 0.000 2.832 1101 R HA 0.927 5.263 4.340 -0.008 0.000 0.271 1101 R C -2.397 173.851 176.300 -0.087 0.000 0.996 1101 R CA -0.995 55.065 56.100 -0.068 0.000 0.977 1101 R CB 0.147 30.390 30.300 -0.095 0.000 1.168 1101 R HN 0.232 nan 8.270 nan 0.000 0.482 1102 P HA 0.282 nan 4.420 nan 0.000 0.272 1102 P C -2.345 174.885 177.300 -0.117 0.000 1.230 1102 P CA -1.032 62.014 63.100 -0.090 0.000 0.788 1102 P CB 0.135 31.789 31.700 -0.078 0.000 0.949 1103 P HA 0.166 nan 4.420 nan 0.000 0.271 1103 P C -2.480 174.750 177.300 -0.118 0.000 1.233 1103 P CA -1.191 61.831 63.100 -0.130 0.000 0.789 1103 P CB -1.156 30.476 31.700 -0.114 0.000 0.951 1104 P HA -0.000 nan 4.420 nan 0.000 0.262 1104 P C 0.394 177.648 177.300 -0.076 0.000 1.182 1104 P CA 0.480 63.529 63.100 -0.085 0.000 0.761 1104 P CB -0.225 31.440 31.700 -0.058 0.000 0.795 1105 T N 0.791 115.303 114.554 -0.069 0.000 2.813 1105 T HA 0.043 4.388 4.350 -0.008 0.000 0.297 1105 T C 1.178 175.846 174.700 -0.053 0.000 1.036 1105 T CA -0.637 61.427 62.100 -0.059 0.000 1.044 1105 T CB 0.339 69.176 68.868 -0.052 0.000 0.993 1105 T HN 0.171 nan 8.240 nan 0.000 0.535 1106 L N 0.826 122.018 121.223 -0.051 0.000 1.990 1106 L HA -0.133 4.202 4.340 -0.008 0.000 0.213 1106 L C 2.913 179.755 176.870 -0.045 0.000 1.072 1106 L CA 2.329 57.139 54.840 -0.050 0.000 0.755 1106 L CB -1.259 40.771 42.059 -0.048 0.000 0.889 1106 L HN 0.992 nan 8.230 nan 0.000 0.432 1107 Q N -0.573 119.204 119.800 -0.039 0.000 2.077 1107 Q HA -0.292 4.043 4.340 -0.008 0.000 0.206 1107 Q C 2.086 178.070 176.000 -0.027 0.000 0.989 1107 Q CA 2.464 58.248 55.803 -0.031 0.000 0.853 1107 Q CB -0.226 28.499 28.738 -0.021 0.000 0.907 1107 Q HN 0.717 nan 8.270 nan 0.000 0.418 1108 E N -0.163 120.020 120.200 -0.027 0.000 2.110 1108 E HA -0.189 4.157 4.350 -0.008 0.000 0.193 1108 E C 2.119 178.711 176.600 -0.014 0.000 0.988 1108 E CA 1.464 57.852 56.400 -0.019 0.000 0.804 1108 E CB -0.090 29.589 29.700 -0.034 0.000 0.745 1108 E HN 0.480 nan 8.360 nan 0.000 0.458 1109 M N 0.252 119.835 119.600 -0.028 0.000 2.132 1109 M HA -0.148 4.327 4.480 -0.008 0.000 0.263 1109 M C 2.160 178.439 176.300 -0.035 0.000 1.065 1109 M CA 0.968 56.248 55.300 -0.032 0.000 1.122 1109 M CB -0.134 32.434 32.600 -0.053 0.000 1.365 1109 M HN 0.128 nan 8.290 nan 0.000 0.411 1110 I N 0.306 120.849 120.570 -0.045 0.000 2.226 1110 I HA -0.258 3.907 4.170 -0.008 0.000 0.245 1110 I C 2.473 178.552 176.117 -0.064 0.000 1.100 1110 I CA 1.608 62.875 61.300 -0.055 0.000 1.374 1110 I CB -1.298 36.662 38.000 -0.067 0.000 1.057 1110 I HN 0.357 nan 8.210 nan 0.000 0.413 1111 Q N 0.957 120.725 119.800 -0.053 0.000 2.050 1111 Q HA -0.178 4.157 4.340 -0.008 0.000 0.202 1111 Q C 2.309 178.300 176.000 -0.015 0.000 0.980 1111 Q CA 1.815 57.587 55.803 -0.052 0.000 0.840 1111 Q CB -0.203 28.536 28.738 0.002 0.000 0.898 1111 Q HN 0.398 nan 8.270 nan 0.000 0.424 1112 M N -0.622 118.988 119.600 0.016 0.000 2.080 1112 M HA -0.205 4.270 4.480 -0.008 0.000 0.260 1112 M C 2.201 178.541 176.300 0.067 0.000 1.068 1112 M CA 1.665 56.993 55.300 0.047 0.000 1.109 1112 M CB -0.505 32.125 32.600 0.049 0.000 1.342 1112 M HN 0.389 nan 8.290 nan 0.000 0.405 1113 A N 0.331 123.186 122.820 0.058 0.000 1.883 1113 A HA -0.109 4.207 4.320 -0.008 0.000 0.217 1113 A C 2.351 180.066 177.584 0.219 0.000 1.186 1113 A CA 2.097 54.233 52.037 0.165 0.000 0.624 1113 A CB -0.992 18.068 19.000 0.100 0.000 0.822 1113 A HN 0.528 nan 8.150 nan 0.000 0.444 1114 A N -0.374 122.463 122.820 0.028 0.000 1.898 1114 A HA -0.152 4.163 4.320 -0.008 0.000 0.216 1114 A C 1.922 179.507 177.584 0.001 0.000 1.181 1114 A CA 1.668 53.658 52.037 -0.078 0.000 0.620 1114 A CB -0.507 18.252 19.000 -0.401 0.000 0.819 1114 A HN 0.644 nan 8.150 nan 0.000 0.442 1115 E N -0.252 119.929 120.200 -0.031 0.000 2.051 1115 E HA -0.144 4.201 4.350 -0.008 0.000 0.192 1115 E C 1.884 178.434 176.600 -0.083 0.000 0.991 1115 E CA 1.287 57.553 56.400 -0.223 0.000 0.799 1115 E CB -0.307 29.331 29.700 -0.103 0.000 0.748 1115 E HN 0.689 nan 8.360 nan 0.000 0.449 1116 I N 1.249 121.865 120.570 0.077 0.000 2.163 1116 I HA -0.304 3.862 4.170 -0.008 0.000 0.243 1116 I C 2.564 178.719 176.117 0.063 0.000 1.085 1116 I CA 1.136 62.520 61.300 0.140 0.000 1.347 1116 I CB -0.355 37.831 38.000 0.311 0.000 1.044 1116 I HN 0.096 nan 8.210 nan 0.000 0.408 1117 A N 0.223 123.097 122.820 0.089 0.000 1.908 1117 A HA -0.314 4.001 4.320 -0.008 0.000 0.218 1117 A C 1.991 179.589 177.584 0.024 0.000 1.181 1117 A CA 2.427 54.430 52.037 -0.056 0.000 0.627 1117 A CB -0.787 18.162 19.000 -0.086 0.000 0.818 1117 A HN 0.482 nan 8.150 nan 0.000 0.445 1118 D N -0.939 119.530 120.400 0.116 0.000 2.117 1118 D HA -0.019 4.617 4.640 -0.008 0.000 0.198 1118 D C 1.994 178.417 176.300 0.205 0.000 0.982 1118 D CA 1.568 55.726 54.000 0.264 0.000 0.828 1118 D CB -0.384 40.627 40.800 0.352 0.000 0.967 1118 D HN 0.303 nan 8.370 nan 0.000 0.464 1119 G N 0.047 108.903 108.800 0.093 0.000 2.418 1119 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.217 1119 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.217 1119 G C 1.519 176.322 174.900 -0.161 0.000 1.158 1119 G CA 0.710 45.814 45.100 0.006 0.000 0.771 1119 G HN 0.172 nan 8.290 nan 0.000 0.545 1120 M N 1.142 120.540 119.600 -0.337 0.000 2.175 1120 M HA 0.105 4.581 4.480 -0.008 0.000 0.264 1120 M C 3.027 179.025 176.300 -0.502 0.000 1.063 1120 M CA 1.131 56.019 55.300 -0.686 0.000 1.119 1120 M CB -1.253 30.373 32.600 -1.623 0.000 1.377 1120 M HN 0.314 nan 8.290 nan 0.000 0.415 1121 A N -0.680 122.021 122.820 -0.200 0.000 1.908 1121 A HA -0.241 4.075 4.320 -0.008 0.000 0.218 1121 A C 2.166 179.671 177.584 -0.132 0.000 1.181 1121 A CA 1.630 53.727 52.037 0.100 0.000 0.627 1121 A CB -1.195 18.058 19.000 0.422 0.000 0.818 1121 A HN 0.517 nan 8.150 nan 0.000 0.445 1122 Y N 0.416 120.418 120.300 -0.497 0.000 2.145 1122 Y HA -0.146 4.401 4.550 -0.005 0.000 0.286 1122 Y C 1.972 177.536 175.900 -0.560 0.000 1.145 1122 Y CA 1.946 59.479 58.100 -0.945 0.000 1.148 1122 Y CB -0.264 37.780 38.460 -0.692 0.000 0.981 1122 Y HN 0.218 nan 8.280 nan 0.000 0.507 1123 L N 0.362 121.354 121.223 -0.384 0.000 2.093 1123 L HA -0.240 4.095 4.340 -0.008 0.000 0.208 1123 L C 2.526 179.278 176.870 -0.197 0.000 1.085 1123 L CA 1.628 56.224 54.840 -0.407 0.000 0.755 1123 L CB -0.783 40.950 42.059 -0.543 0.000 0.904 1123 L HN 0.399 nan 8.230 nan 0.000 0.435 1124 N N 0.654 119.256 118.700 -0.163 0.000 2.120 1124 N HA -0.210 4.525 4.740 -0.008 0.000 0.188 1124 N C 1.880 177.360 175.510 -0.050 0.000 1.024 1124 N CA 1.413 54.442 53.050 -0.035 0.000 0.852 1124 N CB 0.117 38.646 38.487 0.070 0.000 1.003 1124 N HN 0.324 nan 8.380 nan 0.000 0.424 1125 A N 1.172 123.908 122.820 -0.139 0.000 1.972 1125 A HA -0.071 4.245 4.320 -0.008 0.000 0.219 1125 A C 1.917 179.420 177.584 -0.135 0.000 1.169 1125 A CA 1.069 53.035 52.037 -0.118 0.000 0.635 1125 A CB -0.146 18.751 19.000 -0.171 0.000 0.810 1125 A HN 0.187 nan 8.150 nan 0.000 0.446 1126 K N -0.528 119.758 120.400 -0.189 0.000 2.487 1126 K HA 0.079 4.394 4.320 -0.008 0.000 0.192 1126 K C -0.070 176.574 176.600 0.073 0.000 1.027 1126 K CA 0.363 56.658 56.287 0.013 0.000 1.054 1126 K CB -0.051 32.535 32.500 0.143 0.000 0.824 1126 K HN 0.593 nan 8.250 nan 0.000 0.510 1127 K N -0.137 120.251 120.400 -0.020 0.000 3.230 1127 K HA -0.162 4.153 4.320 -0.008 0.000 0.285 1127 K C -0.810 175.651 176.600 -0.233 0.000 1.196 1127 K CA 0.380 56.600 56.287 -0.111 0.000 0.838 1127 K CB -1.698 30.712 32.500 -0.150 0.000 1.262 1127 K HN 0.010 nan 8.250 nan 0.000 0.492 1128 F N 0.398 120.334 119.950 -0.023 0.000 2.410 1128 F HA 0.306 4.828 4.527 -0.007 0.000 0.349 1128 F C 0.823 176.613 175.800 -0.018 0.000 1.117 1128 F CA -0.922 57.078 58.000 0.000 0.000 1.104 1128 F CB 1.295 40.281 39.000 -0.024 0.000 1.122 1128 F HN -0.300 nan 8.300 nan 0.000 0.483 1129 V N 4.394 124.419 119.914 0.184 0.000 2.407 1129 V HA 0.066 4.181 4.120 -0.008 0.000 0.278 1129 V C 1.131 177.354 176.094 0.216 0.000 1.037 1129 V CA -0.408 62.005 62.300 0.188 0.000 0.900 1129 V CB 0.987 32.918 31.823 0.180 0.000 0.983 1129 V HN 0.831 nan 8.190 nan 0.000 0.459 1130 H N 5.226 124.363 119.070 0.112 0.000 2.299 1130 H HA -0.022 4.529 4.556 -0.008 0.000 0.302 1130 H C 1.625 177.033 175.328 0.133 0.000 1.078 1130 H CA 2.185 58.292 56.048 0.098 0.000 1.323 1130 H CB 0.363 30.136 29.762 0.017 0.000 1.381 1130 H HN 0.730 nan 8.280 nan 0.000 0.498 1131 R N -1.405 119.313 120.500 0.363 0.000 3.749 1131 R HA -0.192 4.143 4.340 -0.008 0.000 0.476 1131 R C 0.091 176.559 176.300 0.279 0.000 0.814 1131 R CA 1.217 57.452 56.100 0.225 0.000 1.494 1131 R CB -1.505 28.677 30.300 -0.197 0.000 2.164 1131 R HN 0.303 nan 8.270 nan 0.000 0.473 1132 N N 0.455 119.431 118.700 0.459 0.000 2.547 1132 N HA 0.128 4.863 4.740 -0.008 0.000 0.285 1132 N C -1.249 174.385 175.510 0.208 0.000 1.600 1132 N CA -0.311 52.921 53.050 0.303 0.000 0.872 1132 N CB 0.550 39.152 38.487 0.192 0.000 1.412 1132 N HN 0.102 nan 8.380 nan 0.000 0.489 1133 L N 1.638 122.892 121.223 0.053 0.000 2.410 1133 L HA 0.647 4.983 4.340 -0.008 0.000 0.273 1133 L C -0.237 176.630 176.870 -0.005 0.000 1.144 1133 L CA 0.161 54.887 54.840 -0.189 0.000 0.863 1133 L CB 0.157 42.141 42.059 -0.126 0.000 1.140 1133 L HN 0.310 nan 8.230 nan 0.000 0.463 1134 A N 3.850 126.624 122.820 -0.077 0.000 2.597 1134 A HA 0.676 4.992 4.320 -0.008 0.000 0.292 1134 A C 0.410 178.005 177.584 0.018 0.000 1.057 1134 A CA -0.149 51.808 52.037 -0.133 0.000 0.674 1134 A CB 0.251 18.755 19.000 -0.827 0.000 1.278 1134 A HN 1.015 nan 8.150 nan 0.000 0.416 1135 A N 0.785 123.697 122.820 0.154 0.000 1.933 1135 A HA -0.139 4.176 4.320 -0.008 0.000 0.218 1135 A C 1.946 179.583 177.584 0.089 0.000 1.175 1135 A CA 2.047 54.172 52.037 0.148 0.000 0.628 1135 A CB -0.674 18.452 19.000 0.211 0.000 0.814 1135 A HN 1.206 nan 8.150 nan 0.000 0.444 1136 R N -0.704 119.819 120.500 0.038 0.000 2.200 1136 R HA -0.094 4.241 4.340 -0.008 0.000 0.234 1136 R C 0.556 176.867 176.300 0.018 0.000 1.127 1136 R CA 1.723 57.833 56.100 0.016 0.000 0.989 1136 R CB -0.471 29.803 30.300 -0.043 0.000 0.869 1136 R HN 0.387 nan 8.270 nan 0.000 0.459 1137 N N -0.241 118.467 118.700 0.013 0.000 2.205 1137 N HA 0.111 4.847 4.740 -0.008 0.000 0.201 1137 N C -0.651 174.907 175.510 0.080 0.000 1.128 1137 N CA -0.039 53.046 53.050 0.058 0.000 0.867 1137 N CB 0.601 39.139 38.487 0.085 0.000 0.996 1137 N HN 0.139 nan 8.380 nan 0.000 0.503 1138 C N 1.403 120.744 119.300 0.067 0.000 2.366 1138 C HA 0.576 5.032 4.460 -0.008 0.000 0.345 1138 C C 0.261 175.294 174.990 0.071 0.000 1.209 1138 C CA -0.764 58.298 59.018 0.072 0.000 2.050 1138 C CB 0.911 28.698 27.740 0.078 0.000 2.359 1138 C HN 0.179 nan 8.230 nan 0.000 0.527 1139 M N 2.075 121.709 119.600 0.058 0.000 2.598 1139 M HA 0.571 5.047 4.480 -0.008 0.000 0.317 1139 M C -0.802 175.507 176.300 0.015 0.000 1.179 1139 M CA -0.621 54.704 55.300 0.042 0.000 0.936 1139 M CB 1.645 34.266 32.600 0.035 0.000 1.713 1139 M HN 0.336 nan 8.290 nan 0.000 0.460 1140 V N 1.443 121.350 119.914 -0.013 0.000 2.444 1140 V HA 0.705 4.820 4.120 -0.008 0.000 0.294 1140 V C 0.314 176.367 176.094 -0.068 0.000 1.022 1140 V CA -1.020 61.232 62.300 -0.081 0.000 0.850 1140 V CB 1.173 32.848 31.823 -0.247 0.000 0.992 1140 V HN 1.019 nan 8.190 nan 0.000 0.426 1141 A N 2.252 125.026 122.820 -0.078 0.000 2.259 1141 A HA 0.396 4.712 4.320 -0.008 0.000 0.278 1141 A C 1.208 178.727 177.584 -0.108 0.000 1.107 1141 A CA 0.230 52.227 52.037 -0.068 0.000 0.828 1141 A CB -0.093 18.875 19.000 -0.053 0.000 1.111 1141 A HN 1.064 nan 8.150 nan 0.000 0.498 1142 H N -0.248 118.714 119.070 -0.179 0.000 2.387 1142 H HA -0.160 4.390 4.556 -0.010 0.000 0.299 1142 H C 1.106 176.188 175.328 -0.409 0.000 1.099 1142 H CA 2.529 58.431 56.048 -0.244 0.000 1.315 1142 H CB 0.155 29.814 29.762 -0.171 0.000 1.380 1142 H HN 0.739 nan 8.280 nan 0.000 0.513 1143 D N -1.424 118.829 120.400 -0.245 0.000 2.328 1143 D HA -0.075 4.561 4.640 -0.008 0.000 0.221 1143 D C 0.189 176.464 176.300 -0.042 0.000 1.072 1143 D CA -0.009 53.894 54.000 -0.162 0.000 0.850 1143 D CB -0.696 40.123 40.800 0.033 0.000 0.922 1143 D HN 0.483 nan 8.370 nan 0.000 0.516 1144 F N -1.187 118.712 119.950 -0.086 0.000 2.582 1144 F HA -0.229 4.292 4.527 -0.010 0.000 0.350 1144 F C 0.359 176.100 175.800 -0.099 0.000 0.615 1144 F CA 0.629 58.520 58.000 -0.182 0.000 1.488 1144 F CB -2.704 36.169 39.000 -0.211 0.000 1.958 1144 F HN -0.135 nan 8.300 nan 0.000 0.294 1145 T N 2.107 116.704 114.554 0.073 0.000 2.902 1145 T HA 0.402 4.748 4.350 -0.008 0.000 0.301 1145 T C 0.536 175.273 174.700 0.062 0.000 1.012 1145 T CA -0.126 62.036 62.100 0.103 0.000 1.151 1145 T CB 1.232 70.173 68.868 0.121 0.000 0.946 1145 T HN 0.066 nan 8.240 nan 0.000 0.542 1146 V N 4.998 124.969 119.914 0.095 0.000 2.481 1146 V HA 0.435 4.551 4.120 -0.008 0.000 0.286 1146 V C 0.271 176.424 176.094 0.099 0.000 1.042 1146 V CA -0.490 61.853 62.300 0.072 0.000 0.928 1146 V CB 1.250 33.119 31.823 0.076 0.000 0.986 1146 V HN 0.766 nan 8.190 nan 0.000 0.462 1147 K N 4.008 124.446 120.400 0.064 0.000 2.435 1147 K HA 0.596 4.912 4.320 -0.008 0.000 0.251 1147 K C -1.210 175.421 176.600 0.052 0.000 0.954 1147 K CA -0.992 55.331 56.287 0.061 0.000 0.820 1147 K CB 2.333 34.836 32.500 0.005 0.000 1.292 1147 K HN 0.354 nan 8.250 nan 0.000 0.436 1148 I N 2.571 123.164 120.570 0.039 0.000 2.598 1148 I HA 0.019 4.184 4.170 -0.008 0.000 0.284 1148 I C 1.192 177.370 176.117 0.100 0.000 1.140 1148 I CA 0.585 61.913 61.300 0.048 0.000 1.420 1148 I CB -0.043 37.945 38.000 -0.021 0.000 1.387 1148 I HN 0.872 nan 8.210 nan 0.000 0.553 1149 G N 5.960 114.851 108.800 0.152 0.000 3.286 1149 G HA2 0.069 4.024 3.960 -0.008 0.000 0.173 1149 G HA3 0.069 4.024 3.960 -0.008 0.000 0.173 1149 G C -0.294 174.753 174.900 0.245 0.000 1.704 1149 G CA -0.177 45.018 45.100 0.159 0.000 1.041 1149 G HN 0.521 nan 8.290 nan 0.000 0.561 1150 D N 0.644 121.153 120.400 0.183 0.000 2.351 1150 D HA 0.480 5.115 4.640 -0.008 0.000 0.251 1150 D C -0.296 176.089 176.300 0.141 0.000 1.137 1150 D CA 0.172 54.236 54.000 0.106 0.000 0.879 1150 D CB 1.045 41.873 40.800 0.047 0.000 1.181 1150 D HN 0.161 nan 8.370 nan 0.000 0.448 1171 L N 2.646 123.912 121.223 0.071 0.000 2.349 1171 L HA 0.560 4.895 4.340 -0.008 0.000 0.275 1171 L C -1.629 175.328 176.870 0.145 0.000 1.115 1171 L CA -1.486 53.421 54.840 0.112 0.000 0.820 1171 L CB 1.421 43.559 42.059 0.132 0.000 1.135 1171 L HN 0.292 nan 8.230 nan 0.000 0.445 1172 P HA 0.041 nan 4.420 nan 0.000 0.225 1172 P C 0.922 178.450 177.300 0.379 0.000 1.830 1172 P CA -0.304 62.962 63.100 0.277 0.000 1.051 1172 P CB 0.266 32.086 31.700 0.199 0.000 1.929 1173 V N 0.817 120.890 119.914 0.264 0.000 2.568 1173 V HA -0.222 3.893 4.120 -0.008 0.000 0.253 1173 V C 1.970 178.163 176.094 0.164 0.000 1.072 1173 V CA 1.234 63.633 62.300 0.166 0.000 1.084 1173 V CB -1.279 30.582 31.823 0.064 0.000 0.676 1173 V HN 0.159 nan 8.190 nan 0.000 0.469 1174 R N -1.177 119.481 120.500 0.264 0.000 2.280 1174 R HA 0.069 4.404 4.340 -0.008 0.000 0.207 1174 R C 1.764 178.108 176.300 0.073 0.000 1.043 1174 R CA 1.358 57.527 56.100 0.115 0.000 1.006 1174 R CB -0.155 30.129 30.300 -0.027 0.000 0.885 1174 R HN 0.638 nan 8.270 nan 0.000 0.467 1175 W N -0.293 121.167 121.300 0.266 0.000 3.127 1175 W HA 0.298 4.953 4.660 -0.008 0.000 0.344 1175 W C 0.065 176.819 176.519 0.392 0.000 1.151 1175 W CA -0.495 57.058 57.345 0.348 0.000 1.765 1175 W CB 0.341 29.975 29.460 0.289 0.000 1.085 1175 W HN -0.003 nan 8.180 nan 0.000 0.596 1176 M N 0.544 120.370 119.600 0.376 0.000 2.277 1176 M HA 0.399 4.875 4.480 -0.008 0.000 0.350 1176 M C 0.622 176.655 176.300 -0.446 0.000 1.180 1176 M CA -0.225 55.130 55.300 0.092 0.000 1.103 1176 M CB 1.375 34.005 32.600 0.050 0.000 1.577 1176 M HN -0.258 nan 8.290 nan 0.000 0.459 1177 A N 4.611 127.015 122.820 -0.693 0.000 2.425 1177 A HA 0.316 4.631 4.320 -0.008 0.000 0.242 1177 A C -1.616 175.404 177.584 -0.939 0.000 1.077 1177 A CA -1.224 50.033 52.037 -1.301 0.000 0.781 1177 A CB -0.448 18.161 19.000 -0.651 0.000 1.020 1177 A HN 0.659 nan 8.150 nan 0.000 0.494 1178 P HA -0.236 nan 4.420 nan 0.000 0.216 1178 P C 1.090 178.094 177.300 -0.493 0.000 1.153 1178 P CA 1.785 64.501 63.100 -0.640 0.000 0.858 1178 P CB 0.005 31.302 31.700 -0.671 0.000 0.789 1179 E N 0.270 120.152 120.200 -0.530 0.000 2.204 1179 E HA -0.080 4.266 4.350 -0.008 0.000 0.194 1179 E C 1.660 178.044 176.600 -0.359 0.000 0.989 1179 E CA 1.147 57.317 56.400 -0.384 0.000 0.824 1179 E CB -1.005 28.491 29.700 -0.341 0.000 0.756 1179 E HN 0.192 nan 8.360 nan 0.000 0.477 1180 S N 1.306 116.726 115.700 -0.466 0.000 2.377 1180 S HA 0.060 4.525 4.470 -0.008 0.000 0.223 1180 S C 2.182 176.543 174.600 -0.398 0.000 1.030 1180 S CA 0.673 58.509 58.200 -0.607 0.000 0.970 1180 S CB -0.254 62.384 63.200 -0.936 0.000 0.830 1180 S HN 0.175 nan 8.310 nan 0.000 0.473 1181 L N 1.373 122.406 121.223 -0.316 0.000 2.083 1181 L HA -0.091 4.245 4.340 -0.008 0.000 0.209 1181 L C 2.584 179.368 176.870 -0.144 0.000 1.083 1181 L CA 1.234 55.959 54.840 -0.191 0.000 0.752 1181 L CB -0.364 41.581 42.059 -0.191 0.000 0.899 1181 L HN 0.264 nan 8.230 nan 0.000 0.433 1182 K N -0.432 119.868 120.400 -0.167 0.000 2.044 1182 K HA -0.119 4.196 4.320 -0.008 0.000 0.204 1182 K C 0.898 177.443 176.600 -0.091 0.000 1.049 1182 K CA 1.475 57.695 56.287 -0.112 0.000 0.945 1182 K CB 0.271 32.704 32.500 -0.112 0.000 0.724 1182 K HN 0.230 nan 8.250 nan 0.000 0.440 1183 D N -1.794 118.535 120.400 -0.117 0.000 2.500 1183 D HA 0.120 4.756 4.640 -0.008 0.000 0.217 1183 D C 0.290 176.550 176.300 -0.068 0.000 1.159 1183 D CA 0.631 54.583 54.000 -0.080 0.000 0.828 1183 D CB 1.310 42.065 40.800 -0.076 0.000 1.039 1183 D HN 0.439 nan 8.370 nan 0.000 0.512 1184 G N 1.546 110.275 108.800 -0.119 0.000 2.198 1184 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.260 1184 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.260 1184 G C 0.307 175.172 174.900 -0.058 0.000 1.025 1184 G CA 0.168 45.234 45.100 -0.057 0.000 0.769 1184 G HN 0.254 nan 8.290 nan 0.000 0.507 1185 V N 0.631 120.416 119.914 -0.214 0.000 2.408 1185 V HA 0.586 4.701 4.120 -0.008 0.000 0.267 1185 V C 0.123 176.046 176.094 -0.286 0.000 1.047 1185 V CA -0.205 62.017 62.300 -0.130 0.000 0.937 1185 V CB 0.530 32.285 31.823 -0.113 0.000 0.999 1185 V HN 0.242 nan 8.190 nan 0.000 0.472 1186 F N 3.714 123.676 119.950 0.020 0.000 2.426 1186 F HA 0.673 5.195 4.527 -0.008 0.000 0.348 1186 F C 0.651 176.486 175.800 0.059 0.000 1.124 1186 F CA -0.352 57.677 58.000 0.049 0.000 1.008 1186 F CB 2.086 41.129 39.000 0.070 0.000 1.139 1186 F HN 0.582 nan 8.300 nan 0.000 0.452 1187 T N -2.232 112.448 114.554 0.210 0.000 2.804 1187 T HA 0.209 4.554 4.350 -0.008 0.000 0.290 1187 T C 0.690 175.513 174.700 0.205 0.000 1.099 1187 T CA -0.408 61.791 62.100 0.164 0.000 1.011 1187 T CB 1.454 70.377 68.868 0.092 0.000 1.291 1187 T HN 0.400 nan 8.240 nan 0.000 0.523 1188 T N 0.173 114.839 114.554 0.186 0.000 2.881 1188 T HA -0.062 4.283 4.350 -0.008 0.000 0.270 1188 T C 1.868 176.702 174.700 0.222 0.000 1.068 1188 T CA 2.051 64.303 62.100 0.252 0.000 1.131 1188 T CB -1.008 68.001 68.868 0.235 0.000 0.871 1188 T HN 0.601 nan 8.240 nan 0.000 0.479 1189 S N 1.168 116.947 115.700 0.133 0.000 2.383 1189 S HA -0.091 4.375 4.470 -0.008 0.000 0.227 1189 S C 2.407 177.099 174.600 0.153 0.000 1.026 1189 S CA 1.379 59.633 58.200 0.090 0.000 0.981 1189 S CB -0.353 62.878 63.200 0.051 0.000 0.818 1189 S HN 0.817 nan 8.310 nan 0.000 0.472 1190 S N 1.889 117.687 115.700 0.164 0.000 2.406 1190 S HA -0.077 4.388 4.470 -0.008 0.000 0.228 1190 S C 1.303 176.119 174.600 0.361 0.000 1.020 1190 S CA 0.853 59.174 58.200 0.201 0.000 0.965 1190 S CB -0.459 62.772 63.200 0.051 0.000 0.798 1190 S HN 0.247 nan 8.310 nan 0.000 0.488 1191 D N 1.450 122.080 120.400 0.384 0.000 2.149 1191 D HA -0.074 4.561 4.640 -0.008 0.000 0.198 1191 D C 1.742 178.390 176.300 0.580 0.000 0.990 1191 D CA 1.204 55.498 54.000 0.490 0.000 0.839 1191 D CB -0.393 40.715 40.800 0.513 0.000 0.948 1191 D HN 0.370 nan 8.370 nan 0.000 0.460 1192 M N -0.195 119.615 119.600 0.349 0.000 2.159 1192 M HA -0.115 4.360 4.480 -0.008 0.000 0.263 1192 M C 1.833 178.322 176.300 0.316 0.000 1.063 1192 M CA 1.220 56.567 55.300 0.078 0.000 1.110 1192 M CB -0.598 31.863 32.600 -0.232 0.000 1.374 1192 M HN 0.238 nan 8.290 nan 0.000 0.411 1193 W N 0.379 121.813 121.300 0.222 0.000 2.335 1193 W HA -0.211 4.445 4.660 -0.008 0.000 0.311 1193 W C 1.935 178.718 176.519 0.439 0.000 1.213 1193 W CA 2.126 59.672 57.345 0.335 0.000 1.274 1193 W CB -0.996 28.619 29.460 0.259 0.000 1.148 1193 W HN 0.268 nan 8.180 nan 0.000 0.498 1194 S N 0.677 116.811 115.700 0.722 0.000 2.382 1194 S HA -0.235 4.231 4.470 -0.008 0.000 0.228 1194 S C 1.532 176.454 174.600 0.538 0.000 1.027 1194 S CA 1.571 60.170 58.200 0.665 0.000 0.991 1194 S CB -1.063 62.492 63.200 0.590 0.000 0.823 1194 S HN 0.338 nan 8.310 nan 0.000 0.469 1195 F N 2.707 122.864 119.950 0.346 0.000 2.126 1195 F HA -0.053 4.469 4.527 -0.008 0.000 0.299 1195 F C 2.264 178.139 175.800 0.125 0.000 1.096 1195 F CA 1.296 59.453 58.000 0.261 0.000 1.255 1195 F CB -0.984 38.216 39.000 0.333 0.000 0.997 1195 F HN 0.213 nan 8.300 nan 0.000 0.479 1196 G N -0.068 108.711 108.800 -0.034 0.000 2.418 1196 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.217 1196 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.217 1196 G C 1.711 176.577 174.900 -0.056 0.000 1.158 1196 G CA 1.239 46.083 45.100 -0.426 0.000 0.771 1196 G HN 0.353 nan 8.290 nan 0.000 0.545 1197 V N 0.621 120.727 119.914 0.319 0.000 2.407 1197 V HA -0.166 3.950 4.120 -0.008 0.000 0.248 1197 V C 3.003 179.293 176.094 0.328 0.000 1.055 1197 V CA 1.401 63.907 62.300 0.344 0.000 1.049 1197 V CB -0.441 31.455 31.823 0.122 0.000 0.662 1197 V HN 0.249 nan 8.190 nan 0.000 0.455 1198 V N -0.044 120.023 119.914 0.255 0.000 2.343 1198 V HA -0.255 3.860 4.120 -0.008 0.000 0.247 1198 V C 2.346 178.450 176.094 0.017 0.000 1.051 1198 V CA 1.906 64.315 62.300 0.181 0.000 1.036 1198 V CB -0.583 31.302 31.823 0.102 0.000 0.654 1198 V HN 0.452 nan 8.190 nan 0.000 0.451 1199 L N -1.555 119.552 121.223 -0.192 0.000 2.079 1199 L HA -0.233 4.103 4.340 -0.008 0.000 0.210 1199 L C 2.318 179.164 176.870 -0.041 0.000 1.081 1199 L CA 2.232 56.939 54.840 -0.220 0.000 0.752 1199 L CB -0.563 41.257 42.059 -0.398 0.000 0.896 1199 L HN 0.531 nan 8.230 nan 0.000 0.433 1200 W N 1.337 122.582 121.300 -0.091 0.000 2.388 1200 W HA -0.157 4.498 4.660 -0.008 0.000 0.294 1200 W C 2.402 178.919 176.519 -0.004 0.000 1.212 1200 W CA 1.376 58.719 57.345 -0.003 0.000 1.271 1200 W CB 0.079 29.619 29.460 0.134 0.000 1.126 1200 W HN 0.082 nan 8.180 nan 0.000 0.535 1201 E N 0.180 120.545 120.200 0.275 0.000 2.072 1201 E HA -0.239 4.106 4.350 -0.008 0.000 0.191 1201 E C 2.103 178.680 176.600 -0.037 0.000 0.985 1201 E CA 1.789 58.276 56.400 0.145 0.000 0.801 1201 E CB -0.454 29.441 29.700 0.325 0.000 0.750 1201 E HN 0.356 nan 8.360 nan 0.000 0.452 1202 I N 1.148 121.704 120.570 -0.024 0.000 2.163 1202 I HA -0.254 3.911 4.170 -0.008 0.000 0.243 1202 I C 2.648 178.684 176.117 -0.135 0.000 1.085 1202 I CA 1.646 62.911 61.300 -0.059 0.000 1.347 1202 I CB -0.495 37.476 38.000 -0.049 0.000 1.044 1202 I HN 0.217 nan 8.210 nan 0.000 0.408 1203 T N -2.916 111.520 114.554 -0.196 0.000 3.113 1203 T HA 0.010 4.355 4.350 -0.008 0.000 0.256 1203 T C 1.437 175.936 174.700 -0.334 0.000 1.131 1203 T CA 0.743 62.703 62.100 -0.234 0.000 1.074 1203 T CB -0.236 68.507 68.868 -0.209 0.000 0.944 1203 T HN 0.407 nan 8.240 nan 0.000 0.516 1204 S N 0.804 116.226 115.700 -0.463 0.000 2.578 1204 S HA 0.363 4.828 4.470 -0.008 0.000 0.231 1204 S C 0.709 175.121 174.600 -0.313 0.000 0.994 1204 S CA -0.624 57.265 58.200 -0.518 0.000 0.956 1204 S CB -0.720 61.867 63.200 -1.022 0.000 0.870 1204 S HN 0.474 nan 8.310 nan 0.000 0.494 1205 L N 0.914 122.005 121.223 -0.220 0.000 3.677 1205 L HA -0.285 4.051 4.340 -0.008 0.000 0.464 1205 L C 0.831 177.646 176.870 -0.092 0.000 1.278 1205 L CA 0.110 54.868 54.840 -0.136 0.000 0.806 1205 L CB -2.416 39.566 42.059 -0.128 0.000 1.610 1205 L HN 0.820 nan 8.230 nan 0.000 0.867 1206 A N -0.553 122.227 122.820 -0.066 0.000 2.739 1206 A HA -0.206 4.109 4.320 -0.008 0.000 0.296 1206 A C 0.776 178.396 177.584 0.061 0.000 1.488 1206 A CA 1.538 53.603 52.037 0.048 0.000 0.746 1206 A CB -1.237 17.820 19.000 0.094 0.000 1.047 1206 A HN 0.707 nan 8.150 nan 0.000 0.477 1207 E N -0.572 119.612 120.200 -0.027 0.000 2.422 1207 E HA 0.227 4.573 4.350 -0.008 0.000 0.260 1207 E C 0.528 177.310 176.600 0.304 0.000 1.108 1207 E CA -0.062 56.382 56.400 0.073 0.000 0.943 1207 E CB 0.287 29.963 29.700 -0.041 0.000 0.961 1207 E HN 0.594 nan 8.360 nan 0.000 0.443 1208 Q N 2.555 122.516 119.800 0.268 0.000 2.293 1208 Q HA 0.145 4.480 4.340 -0.008 0.000 0.263 1208 Q C -2.453 173.655 176.000 0.180 0.000 1.002 1208 Q CA -1.598 54.353 55.803 0.248 0.000 0.910 1208 Q CB 0.802 29.647 28.738 0.178 0.000 1.185 1208 Q HN 0.027 nan 8.270 nan 0.000 0.401 1209 P HA -0.047 nan 4.420 nan 0.000 0.265 1209 P C -1.166 175.940 177.300 -0.323 0.000 1.193 1209 P CA 0.317 63.016 63.100 -0.668 0.000 0.765 1209 P CB 0.124 31.257 31.700 -0.944 0.000 0.823 1210 Y N -0.802 119.273 120.300 -0.375 0.000 3.305 1210 Y HA -0.245 4.301 4.550 -0.008 0.000 0.212 1210 Y C 0.858 176.676 175.900 -0.136 0.000 1.248 1210 Y CA 0.135 58.085 58.100 -0.251 0.000 1.359 1210 Y CB -2.656 35.655 38.460 -0.249 0.000 1.407 1210 Y HN 0.364 nan 8.280 nan 0.000 0.572 1211 Q N 1.500 121.311 119.800 0.019 0.000 2.300 1211 Q HA 0.407 4.742 4.340 -0.008 0.000 0.280 1211 Q C 1.302 177.309 176.000 0.013 0.000 1.033 1211 Q CA 1.472 57.299 55.803 0.040 0.000 0.903 1211 Q CB 0.861 29.637 28.738 0.064 0.000 1.195 1211 Q HN 0.839 nan 8.270 nan 0.000 0.386 1212 G N 2.596 111.402 108.800 0.010 0.000 2.194 1212 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.236 1212 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.236 1212 G C -0.605 174.277 174.900 -0.030 0.000 0.987 1212 G CA 0.093 45.186 45.100 -0.011 0.000 0.635 1212 G HN 0.515 nan 8.290 nan 0.000 0.520 1213 L N 2.024 123.230 121.223 -0.028 0.000 2.317 1213 L HA 0.706 5.041 4.340 -0.008 0.000 0.281 1213 L C 1.095 177.949 176.870 -0.027 0.000 1.024 1213 L CA -0.081 54.728 54.840 -0.052 0.000 0.810 1213 L CB 1.871 43.872 42.059 -0.097 0.000 1.240 1213 L HN 0.422 nan 8.230 nan 0.000 0.427 1214 S N 0.954 116.635 115.700 -0.031 0.000 2.608 1214 S HA 0.201 4.666 4.470 -0.008 0.000 0.261 1214 S C 0.915 175.499 174.600 -0.027 0.000 1.314 1214 S CA -0.544 57.647 58.200 -0.015 0.000 0.992 1214 S CB 0.534 63.726 63.200 -0.013 0.000 0.935 1214 S HN 0.596 nan 8.310 nan 0.000 0.564 1215 N N 1.112 119.808 118.700 -0.006 0.000 2.149 1215 N HA -0.131 4.604 4.740 -0.008 0.000 0.188 1215 N C 1.591 177.082 175.510 -0.030 0.000 1.019 1215 N CA 1.530 54.575 53.050 -0.010 0.000 0.857 1215 N CB -0.602 37.900 38.487 0.023 0.000 0.997 1215 N HN 0.878 nan 8.380 nan 0.000 0.426 1216 E N 0.800 120.987 120.200 -0.022 0.000 2.077 1216 E HA -0.165 4.180 4.350 -0.008 0.000 0.193 1216 E C 1.617 178.196 176.600 -0.035 0.000 0.989 1216 E CA 0.928 57.314 56.400 -0.024 0.000 0.800 1216 E CB 0.098 29.789 29.700 -0.014 0.000 0.746 1216 E HN 0.431 nan 8.360 nan 0.000 0.452 1217 Q N -0.293 119.479 119.800 -0.045 0.000 2.123 1217 Q HA -0.107 4.228 4.340 -0.008 0.000 0.199 1217 Q C 2.270 178.224 176.000 -0.076 0.000 0.966 1217 Q CA 1.222 56.992 55.803 -0.054 0.000 0.845 1217 Q CB 0.272 28.967 28.738 -0.072 0.000 0.907 1217 Q HN 0.210 nan 8.270 nan 0.000 0.439 1218 V N 1.019 120.848 119.914 -0.142 0.000 2.358 1218 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 1218 V C 2.188 178.171 176.094 -0.186 0.000 1.047 1218 V CA 1.392 63.524 62.300 -0.280 0.000 1.035 1218 V CB -0.545 31.032 31.823 -0.411 0.000 0.658 1218 V HN 0.323 nan 8.190 nan 0.000 0.452 1219 L N 0.397 121.550 121.223 -0.118 0.000 1.978 1219 L HA -0.276 4.060 4.340 -0.008 0.000 0.218 1219 L C 2.579 179.409 176.870 -0.066 0.000 1.075 1219 L CA 2.601 57.388 54.840 -0.089 0.000 0.767 1219 L CB -0.507 41.519 42.059 -0.055 0.000 0.890 1219 L HN 0.275 nan 8.230 nan 0.000 0.434 1220 K N -1.419 118.963 120.400 -0.029 0.000 2.025 1220 K HA -0.245 4.071 4.320 -0.008 0.000 0.207 1220 K C 2.206 178.818 176.600 0.021 0.000 1.049 1220 K CA 1.780 58.065 56.287 -0.004 0.000 0.933 1220 K CB -0.425 32.081 32.500 0.011 0.000 0.714 1220 K HN 0.294 nan 8.250 nan 0.000 0.438 1221 F N 1.395 121.273 119.950 -0.121 0.000 2.091 1221 F HA -0.240 4.282 4.527 -0.008 0.000 0.299 1221 F C 1.835 177.584 175.800 -0.086 0.000 1.103 1221 F CA 1.534 59.464 58.000 -0.116 0.000 1.228 1221 F CB -0.410 38.495 39.000 -0.158 0.000 0.984 1221 F HN -0.174 nan 8.300 nan 0.000 0.477 1222 V N 0.387 120.213 119.914 -0.146 0.000 2.453 1222 V HA -0.310 3.806 4.120 -0.008 0.000 0.247 1222 V C 2.439 178.477 176.094 -0.094 0.000 1.048 1222 V CA 2.006 64.208 62.300 -0.163 0.000 1.049 1222 V CB -0.592 31.137 31.823 -0.156 0.000 0.672 1222 V HN 0.366 nan 8.190 nan 0.000 0.457 1223 M N -0.247 119.305 119.600 -0.079 0.000 2.213 1223 M HA -0.165 4.311 4.480 -0.008 0.000 0.263 1223 M C 1.625 177.977 176.300 0.086 0.000 1.062 1223 M CA 1.502 56.806 55.300 0.007 0.000 1.105 1223 M CB -0.530 32.051 32.600 -0.031 0.000 1.385 1223 M HN 0.296 nan 8.290 nan 0.000 0.417 1224 D N -0.284 120.091 120.400 -0.042 0.000 2.371 1224 D HA 0.041 4.676 4.640 -0.008 0.000 0.221 1224 D C 1.385 177.562 176.300 -0.204 0.000 0.986 1224 D CA 1.126 55.057 54.000 -0.115 0.000 0.899 1224 D CB 0.140 40.865 40.800 -0.126 0.000 0.902 1224 D HN 0.565 nan 8.370 nan 0.000 0.530 1225 G N -0.505 108.225 108.800 -0.116 0.000 2.168 1225 G HA2 -0.122 3.833 3.960 -0.008 0.000 0.197 1225 G HA3 -0.122 3.833 3.960 -0.008 0.000 0.197 1225 G C 0.682 175.508 174.900 -0.124 0.000 0.997 1225 G CA -0.166 44.889 45.100 -0.075 0.000 0.658 1225 G HN 0.563 nan 8.290 nan 0.000 0.513 1226 G N -0.145 108.346 108.800 -0.514 0.000 2.503 1226 G HA2 0.738 4.693 3.960 -0.008 0.000 0.257 1226 G HA3 0.738 4.693 3.960 -0.008 0.000 0.257 1226 G C -0.277 174.412 174.900 -0.352 0.000 1.214 1226 G CA 0.249 44.689 45.100 -1.100 0.000 0.839 1226 G HN 1.444 nan 8.290 nan 0.000 0.559 1227 Y N -1.352 118.846 120.300 -0.169 0.000 2.705 1227 Y HA 0.627 5.173 4.550 -0.007 0.000 0.332 1227 Y C -0.535 175.255 175.900 -0.183 0.000 1.221 1227 Y CA -1.755 56.234 58.100 -0.184 0.000 1.059 1227 Y CB 0.710 38.921 38.460 -0.414 0.000 1.298 1227 Y HN 0.462 nan 8.280 nan 0.000 0.459 1228 L N 2.647 123.530 121.223 -0.567 0.000 2.461 1228 L HA 0.156 4.492 4.340 -0.008 0.000 0.272 1228 L C -0.162 176.662 176.870 -0.076 0.000 1.197 1228 L CA 0.153 54.605 54.840 -0.647 0.000 0.836 1228 L CB 0.055 41.308 42.059 -1.344 0.000 1.105 1228 L HN 0.579 nan 8.230 nan 0.000 0.477 1229 D N 1.455 121.859 120.400 0.007 0.000 2.362 1229 D HA 0.077 4.712 4.640 -0.008 0.000 0.242 1229 D C 0.053 176.579 176.300 0.377 0.000 1.132 1229 D CA -0.280 53.831 54.000 0.184 0.000 0.907 1229 D CB 0.597 41.468 40.800 0.118 0.000 1.195 1229 D HN 0.289 nan 8.370 nan 0.000 0.429 1230 Q N 1.348 121.333 119.800 0.307 0.000 2.313 1230 Q HA 0.241 4.576 4.340 -0.008 0.000 0.266 1230 Q C -2.012 174.085 176.000 0.162 0.000 0.989 1230 Q CA -1.342 54.621 55.803 0.267 0.000 0.890 1230 Q CB 0.095 28.930 28.738 0.162 0.000 1.200 1230 Q HN 0.149 nan 8.270 nan 0.000 0.396 1231 P HA -0.022 nan 4.420 nan 0.000 0.270 1231 P C -0.636 176.624 177.300 -0.067 0.000 1.223 1231 P CA -0.164 62.866 63.100 -0.116 0.000 0.785 1231 P CB 0.516 32.008 31.700 -0.348 0.000 0.923 1232 D N 1.696 122.054 120.400 -0.071 0.000 2.493 1232 D HA -0.047 4.589 4.640 -0.008 0.000 0.240 1232 D C 0.383 176.646 176.300 -0.061 0.000 1.142 1232 D CA 0.698 54.668 54.000 -0.050 0.000 0.872 1232 D CB -0.559 40.212 40.800 -0.049 0.000 1.173 1232 D HN 0.409 nan 8.370 nan 0.000 0.467 1233 N N -0.150 118.525 118.700 -0.042 0.000 2.727 1233 N HA -0.220 4.515 4.740 -0.008 0.000 0.249 1233 N C -0.271 175.205 175.510 -0.056 0.000 1.048 1233 N CA 0.094 53.117 53.050 -0.044 0.000 0.714 1233 N CB -1.275 37.184 38.487 -0.046 0.000 0.959 1233 N HN 0.401 nan 8.380 nan 0.000 0.544 1234 C N 1.144 120.411 119.300 -0.055 0.000 2.632 1234 C HA 0.276 4.732 4.460 -0.008 0.000 0.415 1234 C C -1.543 173.415 174.990 -0.054 0.000 1.332 1234 C CA -1.596 57.382 59.018 -0.066 0.000 1.874 1234 C CB -0.326 27.379 27.740 -0.058 0.000 2.596 1234 C HN 0.278 nan 8.230 nan 0.000 0.590 1235 P HA 0.083 nan 4.420 nan 0.000 0.264 1235 P C 0.628 177.897 177.300 -0.051 0.000 1.193 1235 P CA 0.436 63.504 63.100 -0.054 0.000 0.763 1235 P CB 0.365 32.029 31.700 -0.061 0.000 0.810 1236 E N 3.358 123.533 120.200 -0.041 0.000 2.097 1236 E HA -0.305 4.041 4.350 -0.008 0.000 0.196 1236 E C 1.857 178.428 176.600 -0.049 0.000 1.000 1236 E CA 1.198 57.575 56.400 -0.038 0.000 0.804 1236 E CB 0.016 29.698 29.700 -0.029 0.000 0.740 1236 E HN 0.293 nan 8.360 nan 0.000 0.454 1237 R N -0.166 120.302 120.500 -0.053 0.000 2.081 1237 R HA -0.138 4.197 4.340 -0.008 0.000 0.235 1237 R C 2.208 178.462 176.300 -0.077 0.000 1.131 1237 R CA 1.627 57.691 56.100 -0.060 0.000 0.960 1237 R CB -0.017 30.250 30.300 -0.055 0.000 0.856 1237 R HN 0.121 nan 8.270 nan 0.000 0.436 1238 V N -0.289 119.573 119.914 -0.086 0.000 2.488 1238 V HA -0.140 3.975 4.120 -0.008 0.000 0.246 1238 V C 2.107 178.115 176.094 -0.144 0.000 1.046 1238 V CA 1.995 64.226 62.300 -0.115 0.000 1.053 1238 V CB -0.429 31.324 31.823 -0.117 0.000 0.679 1238 V HN 0.397 nan 8.190 nan 0.000 0.458 1239 T N 0.239 114.728 114.554 -0.107 0.000 2.699 1239 T HA -0.224 4.122 4.350 -0.008 0.000 0.268 1239 T C 1.647 176.268 174.700 -0.132 0.000 1.036 1239 T CA 1.965 64.006 62.100 -0.098 0.000 1.147 1239 T CB -0.401 68.443 68.868 -0.039 0.000 0.862 1239 T HN 0.476 nan 8.240 nan 0.000 0.446 1240 D N 0.931 121.266 120.400 -0.108 0.000 2.144 1240 D HA -0.010 4.626 4.640 -0.008 0.000 0.199 1240 D C 2.141 178.349 176.300 -0.152 0.000 0.984 1240 D CA 0.692 54.627 54.000 -0.108 0.000 0.834 1240 D CB -0.406 40.349 40.800 -0.075 0.000 0.955 1240 D HN 0.329 nan 8.370 nan 0.000 0.465 1241 L N -0.107 121.017 121.223 -0.165 0.000 2.017 1241 L HA -0.132 4.204 4.340 -0.008 0.000 0.208 1241 L C 2.617 179.286 176.870 -0.335 0.000 1.073 1241 L CA 0.859 55.590 54.840 -0.181 0.000 0.745 1241 L CB -0.342 41.645 42.059 -0.120 0.000 0.894 1241 L HN 0.027 nan 8.230 nan 0.000 0.432 1242 M N -0.845 118.462 119.600 -0.488 0.000 2.108 1242 M HA -0.227 4.248 4.480 -0.008 0.000 0.261 1242 M C 2.516 178.251 176.300 -0.943 0.000 1.066 1242 M CA 1.736 56.449 55.300 -0.978 0.000 1.107 1242 M CB -0.382 31.602 32.600 -1.027 0.000 1.356 1242 M HN 0.156 nan 8.290 nan 0.000 0.406 1243 R N -0.066 120.144 120.500 -0.484 0.000 2.083 1243 R HA -0.161 4.174 4.340 -0.008 0.000 0.237 1243 R C 2.100 178.238 176.300 -0.270 0.000 1.137 1243 R CA 1.727 57.641 56.100 -0.309 0.000 0.951 1243 R CB -0.483 29.719 30.300 -0.163 0.000 0.851 1243 R HN 0.453 nan 8.270 nan 0.000 0.434 1244 M N -0.250 119.206 119.600 -0.240 0.000 2.086 1244 M HA -0.200 4.275 4.480 -0.008 0.000 0.261 1244 M C 2.567 178.761 176.300 -0.176 0.000 1.067 1244 M CA 1.412 56.614 55.300 -0.165 0.000 1.116 1244 M CB -0.432 32.087 32.600 -0.136 0.000 1.348 1244 M HN 0.228 nan 8.290 nan 0.000 0.407 1245 C N -0.835 118.278 119.300 -0.312 0.000 2.419 1245 C HA -0.145 4.311 4.460 -0.008 0.000 0.281 1245 C C 1.669 176.545 174.990 -0.190 0.000 1.336 1245 C CA 0.362 59.202 59.018 -0.297 0.000 1.770 1245 C CB -1.057 26.381 27.740 -0.504 0.000 1.929 1245 C HN 0.663 nan 8.230 nan 0.000 0.509 1246 W N 0.516 121.579 121.300 -0.395 0.000 3.102 1246 W HA 0.302 4.959 4.660 -0.006 0.000 0.401 1246 W C 0.457 176.891 176.519 -0.142 0.000 1.070 1246 W CA -0.666 56.304 57.345 -0.625 0.000 1.921 1246 W CB -1.033 27.827 29.460 -0.999 0.000 1.118 1246 W HN 0.358 nan 8.180 nan 0.000 0.647 1247 Q N 0.449 120.343 119.800 0.157 0.000 2.315 1247 Q HA -0.088 4.247 4.340 -0.008 0.000 0.289 1247 Q C 1.109 177.321 176.000 0.353 0.000 1.044 1247 Q CA 0.234 56.157 55.803 0.199 0.000 0.920 1247 Q CB 0.609 29.416 28.738 0.115 0.000 1.214 1247 Q HN 0.204 nan 8.270 nan 0.000 0.392 1248 F N 2.567 122.636 119.950 0.198 0.000 2.146 1248 F HA -0.136 4.386 4.527 -0.007 0.000 0.298 1248 F C 1.079 176.935 175.800 0.094 0.000 1.096 1248 F CA 0.841 58.940 58.000 0.165 0.000 1.275 1248 F CB 0.276 39.338 39.000 0.104 0.000 1.008 1248 F HN 0.487 nan 8.300 nan 0.000 0.480 1249 N N 1.870 120.689 118.700 0.199 0.000 2.405 1249 N HA 0.058 4.794 4.740 -0.008 0.000 0.260 1249 N C -1.810 173.722 175.510 0.036 0.000 1.152 1249 N CA -1.911 51.187 53.050 0.080 0.000 0.948 1249 N CB 0.963 39.519 38.487 0.115 0.000 1.111 1249 N HN 0.029 nan 8.380 nan 0.000 0.485 1250 P HA -0.106 nan 4.420 nan 0.000 0.218 1250 P C 0.559 177.870 177.300 0.018 0.000 1.148 1250 P CA 1.035 64.136 63.100 0.003 0.000 0.822 1250 P CB 0.435 32.112 31.700 -0.038 0.000 0.784 1251 N N -0.854 117.855 118.700 0.014 0.000 2.348 1251 N HA -0.077 4.659 4.740 -0.008 0.000 0.185 1251 N C 1.426 176.948 175.510 0.019 0.000 1.019 1251 N CA 1.032 54.092 53.050 0.017 0.000 0.880 1251 N CB -0.552 37.946 38.487 0.018 0.000 0.965 1251 N HN 0.127 nan 8.380 nan 0.000 0.437 1252 M N -0.031 119.587 119.600 0.030 0.000 2.495 1252 M HA 0.125 4.601 4.480 -0.008 0.000 0.237 1252 M C -0.000 176.308 176.300 0.014 0.000 1.131 1252 M CA 0.171 55.488 55.300 0.028 0.000 1.032 1252 M CB -0.118 32.509 32.600 0.046 0.000 1.513 1252 M HN -0.044 nan 8.290 nan 0.000 0.488 1253 R N 1.443 121.951 120.500 0.013 0.000 2.490 1253 R HA 0.321 4.657 4.340 -0.008 0.000 0.278 1253 R C -2.055 174.210 176.300 -0.057 0.000 1.069 1253 R CA -1.444 54.647 56.100 -0.015 0.000 1.080 1253 R CB 0.002 30.310 30.300 0.014 0.000 1.030 1253 R HN 0.027 nan 8.270 nan 0.000 0.491 1254 P HA 0.003 nan 4.420 nan 0.000 0.273 1254 P C -0.363 176.821 177.300 -0.193 0.000 1.250 1254 P CA -0.309 62.718 63.100 -0.122 0.000 0.793 1254 P CB 0.510 32.129 31.700 -0.135 0.000 1.011 1255 T N -2.728 111.735 114.554 -0.151 0.000 2.881 1255 T HA 0.325 4.671 4.350 -0.008 0.000 0.278 1255 T C 1.023 175.585 174.700 -0.231 0.000 0.982 1255 T CA -0.353 61.650 62.100 -0.163 0.000 0.989 1255 T CB 0.118 68.984 68.868 -0.002 0.000 1.058 1255 T HN 0.093 nan 8.240 nan 0.000 0.529 1256 F N -0.043 119.876 119.950 -0.052 0.000 2.234 1256 F HA 0.115 4.637 4.527 -0.008 0.000 0.299 1256 F C 2.253 178.045 175.800 -0.013 0.000 1.087 1256 F CA 0.849 58.780 58.000 -0.116 0.000 1.340 1256 F CB -0.716 38.214 39.000 -0.117 0.000 1.031 1256 F HN 0.402 nan 8.300 nan 0.000 0.500 1257 L N -0.325 121.053 121.223 0.260 0.000 2.083 1257 L HA -0.212 4.124 4.340 -0.008 0.000 0.209 1257 L C 2.274 179.265 176.870 0.202 0.000 1.083 1257 L CA 1.443 56.469 54.840 0.310 0.000 0.752 1257 L CB -0.634 41.608 42.059 0.306 0.000 0.899 1257 L HN 0.172 nan 8.230 nan 0.000 0.433 1258 E N -0.035 120.220 120.200 0.091 0.000 2.110 1258 E HA -0.207 4.139 4.350 -0.008 0.000 0.193 1258 E C 2.237 178.816 176.600 -0.036 0.000 0.988 1258 E CA 0.877 57.295 56.400 0.029 0.000 0.804 1258 E CB 0.105 29.800 29.700 -0.008 0.000 0.745 1258 E HN 0.364 nan 8.360 nan 0.000 0.458 1259 I N 0.646 121.172 120.570 -0.074 0.000 2.163 1259 I HA -0.212 3.953 4.170 -0.008 0.000 0.240 1259 I C 2.416 178.459 176.117 -0.123 0.000 1.081 1259 I CA 1.017 62.257 61.300 -0.099 0.000 1.353 1259 I CB -1.055 36.846 38.000 -0.166 0.000 1.054 1259 I HN 0.023 nan 8.210 nan 0.000 0.407 1260 V N 1.460 121.281 119.914 -0.155 0.000 2.332 1260 V HA -0.304 3.811 4.120 -0.008 0.000 0.248 1260 V C 2.330 178.086 176.094 -0.563 0.000 1.055 1260 V CA 2.267 64.359 62.300 -0.348 0.000 1.038 1260 V CB -1.107 30.482 31.823 -0.390 0.000 0.651 1260 V HN 0.419 nan 8.190 nan 0.000 0.450 1261 N N 0.201 118.597 118.700 -0.506 0.000 2.104 1261 N HA -0.149 4.586 4.740 -0.008 0.000 0.190 1261 N C 1.646 177.067 175.510 -0.149 0.000 1.024 1261 N CA 1.474 54.349 53.050 -0.292 0.000 0.853 1261 N CB -0.340 38.183 38.487 0.059 0.000 1.008 1261 N HN 0.460 nan 8.380 nan 0.000 0.424 1262 L N -0.306 120.847 121.223 -0.118 0.000 2.127 1262 L HA -0.131 4.205 4.340 -0.008 0.000 0.211 1262 L C 1.605 178.415 176.870 -0.101 0.000 1.089 1262 L CA 0.915 55.705 54.840 -0.083 0.000 0.757 1262 L CB -0.218 41.800 42.059 -0.068 0.000 0.899 1262 L HN 0.273 nan 8.230 nan 0.000 0.434 1263 L N -0.843 120.289 121.223 -0.152 0.000 2.616 1263 L HA 0.017 4.352 4.340 -0.008 0.000 0.229 1263 L C 2.326 179.077 176.870 -0.197 0.000 1.110 1263 L CA 0.002 54.745 54.840 -0.162 0.000 0.884 1263 L CB -0.216 41.738 42.059 -0.176 0.000 1.115 1263 L HN 0.242 nan 8.230 nan 0.000 0.481 1264 K N -0.314 119.965 120.400 -0.202 0.000 2.209 1264 K HA -0.162 4.153 4.320 -0.008 0.000 0.204 1264 K C 0.814 177.390 176.600 -0.041 0.000 1.048 1264 K CA 1.506 57.712 56.287 -0.136 0.000 0.940 1264 K CB -0.149 32.322 32.500 -0.049 0.000 0.729 1264 K HN 0.171 nan 8.250 nan 0.000 0.451 1265 D N 0.918 121.297 120.400 -0.035 0.000 2.363 1265 D HA -0.057 4.579 4.640 -0.008 0.000 0.220 1265 D C -0.233 176.050 176.300 -0.028 0.000 0.994 1265 D CA 0.901 54.896 54.000 -0.008 0.000 0.890 1265 D CB 0.148 40.947 40.800 -0.002 0.000 0.906 1265 D HN 0.283 nan 8.370 nan 0.000 0.530 1266 D N 0.289 120.654 120.400 -0.058 0.000 2.656 1266 D HA 0.270 4.905 4.640 -0.008 0.000 0.303 1266 D C -0.763 175.489 176.300 -0.079 0.000 1.199 1266 D CA -0.194 53.772 54.000 -0.056 0.000 0.797 1266 D CB 0.002 40.773 40.800 -0.048 0.000 1.170 1266 D HN -0.072 nan 8.370 nan 0.000 0.509 1267 L N 0.130 121.306 121.223 -0.078 0.000 2.257 1267 L HA 0.445 4.781 4.340 -0.008 0.000 0.257 1267 L C 0.478 177.367 176.870 0.031 0.000 1.033 1267 L CA -1.289 53.503 54.840 -0.081 0.000 0.835 1267 L CB 1.732 43.626 42.059 -0.274 0.000 1.398 1267 L HN 0.222 nan 8.230 nan 0.000 0.429 1268 H N 1.492 120.574 119.070 0.021 0.000 2.972 1268 H HA -0.006 4.541 4.556 -0.015 0.000 0.343 1268 H C -1.865 173.521 175.328 0.096 0.000 1.054 1268 H CA -0.654 55.437 56.048 0.070 0.000 1.412 1268 H CB 1.619 31.447 29.762 0.110 0.000 1.385 1268 H HN 0.263 nan 8.280 nan 0.000 0.600 1269 P HA -0.200 nan 4.420 nan 0.000 0.217 1269 P C 1.508 178.827 177.300 0.032 0.000 1.148 1269 P CA 2.114 65.127 63.100 -0.145 0.000 0.834 1269 P CB 0.074 31.620 31.700 -0.256 0.000 0.783 1270 S N -2.248 113.586 115.700 0.223 0.000 2.481 1270 S HA -0.140 4.325 4.470 -0.008 0.000 0.231 1270 S C 1.804 176.503 174.600 0.165 0.000 0.996 1270 S CA 0.220 58.548 58.200 0.214 0.000 0.942 1270 S CB -1.603 61.773 63.200 0.292 0.000 0.768 1270 S HN 0.016 nan 8.310 nan 0.000 0.520 1271 F N 4.005 124.024 119.950 0.114 0.000 2.065 1271 F HA 0.010 4.535 4.527 -0.005 0.000 0.298 1271 F C -1.097 174.732 175.800 0.047 0.000 1.112 1271 F CA 1.325 59.397 58.000 0.119 0.000 1.212 1271 F CB -1.236 37.846 39.000 0.136 0.000 0.975 1271 F HN 0.224 nan 8.300 nan 0.000 0.476 1272 P HA -0.147 nan 4.420 nan 0.000 0.222 1272 P C 0.873 178.082 177.300 -0.153 0.000 1.147 1272 P CA 1.723 64.601 63.100 -0.369 0.000 0.790 1272 P CB -0.135 31.274 31.700 -0.484 0.000 0.780 1273 E N -0.793 119.339 120.200 -0.113 0.000 2.285 1273 E HA -0.055 4.291 4.350 -0.008 0.000 0.194 1273 E C 1.616 178.128 176.600 -0.147 0.000 0.997 1273 E CA 1.078 57.421 56.400 -0.096 0.000 0.845 1273 E CB -0.115 29.543 29.700 -0.070 0.000 0.782 1273 E HN 0.242 nan 8.360 nan 0.000 0.491 1274 V N -1.788 117.986 119.914 -0.233 0.000 3.612 1274 V HA 0.139 4.254 4.120 -0.008 0.000 0.268 1274 V C 0.893 176.813 176.094 -0.291 0.000 1.365 1274 V CA -0.126 61.955 62.300 -0.366 0.000 1.044 1274 V CB 0.372 31.722 31.823 -0.788 0.000 0.820 1274 V HN 0.093 nan 8.190 nan 0.000 0.444 1275 S N 0.131 115.664 115.700 -0.277 0.000 2.585 1275 S HA 0.312 4.777 4.470 -0.008 0.000 0.273 1275 S C 0.693 175.349 174.600 0.092 0.000 1.339 1275 S CA 0.091 58.193 58.200 -0.162 0.000 1.028 1275 S CB 0.875 63.770 63.200 -0.508 0.000 0.906 1275 S HN 0.458 nan 8.310 nan 0.000 0.528 1276 F N 2.789 122.794 119.950 0.091 0.000 2.134 1276 F HA -0.035 4.487 4.527 -0.009 0.000 0.299 1276 F C 1.654 177.555 175.800 0.169 0.000 1.097 1276 F CA 1.166 59.258 58.000 0.154 0.000 1.264 1276 F CB -0.700 38.451 39.000 0.252 0.000 1.001 1276 F HN 0.750 nan 8.300 nan 0.000 0.479 1277 F N 0.857 120.729 119.950 -0.131 0.000 2.120 1277 F HA -0.276 4.243 4.527 -0.013 0.000 0.300 1277 F C 2.132 177.702 175.800 -0.384 0.000 1.095 1277 F CA 2.477 60.296 58.000 -0.302 0.000 1.249 1277 F CB -0.739 38.204 39.000 -0.095 0.000 0.995 1277 F HN 0.107 nan 8.300 nan 0.000 0.480 1278 H N -0.978 118.092 119.070 0.000 0.000 2.539 1278 H HA 0.195 4.752 4.556 0.001 0.000 0.269 1278 H C 1.122 176.376 175.328 -0.124 0.000 0.980 1278 H CA 0.341 56.357 56.048 -0.054 0.000 1.152 1278 H CB -0.178 29.642 29.762 0.096 0.000 1.407 1278 H HN 0.154 nan 8.280 nan 0.000 0.564 1279 S N 0.626 116.281 115.700 -0.075 0.000 2.614 1279 S HA -0.033 4.432 4.470 -0.008 0.000 0.265 1279 S C 1.474 176.015 174.600 -0.100 0.000 1.303 1279 S CA -0.449 57.721 58.200 -0.050 0.000 1.000 1279 S CB 1.380 64.591 63.200 0.019 0.000 0.935 1279 S HN 0.641 nan 8.310 nan 0.000 0.551 1280 E N 0.410 120.590 120.200 -0.033 0.000 2.338 1280 E HA -0.169 4.177 4.350 -0.008 0.000 0.197 1280 E C 1.276 177.866 176.600 -0.016 0.000 1.007 1280 E CA 1.097 57.479 56.400 -0.031 0.000 0.849 1280 E CB -0.346 29.354 29.700 -0.000 0.000 0.774 1280 E HN 0.845 nan 8.360 nan 0.000 0.506 1281 E N 0.594 120.813 120.200 0.033 0.000 2.338 1281 E HA -0.067 4.279 4.350 -0.008 0.000 0.197 1281 E C 0.501 177.133 176.600 0.053 0.000 1.007 1281 E CA 0.214 56.695 56.400 0.134 0.000 0.849 1281 E CB 0.050 29.959 29.700 0.349 0.000 0.774 1281 E HN 0.179 nan 8.360 nan 0.000 0.506 1282 N N 0.000 118.538 118.700 -0.270 0.000 1.763 1282 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 1282 N CA 0.000 52.773 53.050 -0.462 0.000 0.885 1282 N CB 0.000 37.881 38.487 -1.010 0.000 1.341 1282 N HN 0.000 nan 8.380 nan 0.000 0.667