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 1y6g_1_B DATA FIRST_RESID 998 DATA SEQUENCE MGSMRICIFM ARGLEGCGVT KFSLEQRDWF IKNGHEVTLV YAKDKSFTRT DATA SEQUENCE SSHDHKSFSI PVILAKEYDK ALKLVNDCDI LIINSVPATS VQEATINNYK DATA SEQUENCE KLLDNIKPSI RVVVYQHDHS VLSLRRNLGL EETVRRADVI FSHSDNGDFN DATA SEQUENCE KVLMKEWYPE XXXXXXXXXX APTVYNFQPP MDIVKVRSTY WKDVSEINMN DATA SEQUENCE INRWIGRTTT WKGFYQMFDF HEKFLKPAGK STVMEGLERS PAFIAIKEKG DATA SEQUENCE IPYEYYGNRE IDKMNLAPNQ PAQILDCYIN SEMLERMSKS GFGYQLSKLN DATA SEQUENCE QKYLQRSLEY THLELGACGT IPVFWKSTGE NLKFRVDNTP LTSHDSGIIW DATA SEQUENCE FDENDMESTF ERIKELSSDR ALYDREREKA YEFLYQHQDS SFCFKEQFDI DATA SEQUENCE ITK 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 998 M HA 0.000 nan 4.480 nan 0.000 0.227 998 M C 0.000 176.390 176.300 0.150 0.000 1.140 998 M CA 0.000 55.398 55.300 0.164 0.000 0.988 998 M CB 0.000 32.757 32.600 0.261 0.000 1.302 999 G N 0.046 108.936 108.800 0.150 0.000 2.695 999 G HA2 0.592 4.552 3.960 0.000 0.000 0.213 999 G HA3 0.592 4.552 3.960 0.000 0.000 0.213 999 G C -0.892 174.106 174.900 0.163 0.000 1.406 999 G CA -0.263 44.901 45.100 0.107 0.000 1.049 999 G HN 0.606 nan 8.290 nan 0.000 0.573 1000 S N -0.626 115.126 115.700 0.086 0.000 2.480 1000 S HA 0.663 5.134 4.470 0.000 0.000 0.286 1000 S C -0.140 174.608 174.600 0.248 0.000 1.180 1000 S CA -0.506 57.752 58.200 0.097 0.000 1.075 1000 S CB 0.204 63.370 63.200 -0.057 0.000 0.996 1000 S HN 0.344 nan 8.310 nan 0.000 0.487 1001 M N 3.577 123.475 119.600 0.497 0.000 2.591 1001 M HA 0.492 4.972 4.480 0.000 0.000 0.306 1001 M C -0.595 175.790 176.300 0.142 0.000 1.190 1001 M CA -0.740 54.698 55.300 0.230 0.000 0.889 1001 M CB 2.326 35.011 32.600 0.141 0.000 1.728 1001 M HN 0.529 nan 8.290 nan 0.000 0.458 1002 R N 2.030 122.547 120.500 0.028 0.000 2.210 1002 R HA 0.529 4.870 4.340 0.000 0.000 0.338 1002 R C -0.949 175.286 176.300 -0.109 0.000 1.062 1002 R CA -0.330 55.753 56.100 -0.029 0.000 0.902 1002 R CB 0.277 30.560 30.300 -0.028 0.000 1.050 1002 R HN 0.449 nan 8.270 nan 0.000 0.461 1003 I N 2.677 123.131 120.570 -0.193 0.000 2.377 1003 I HA 0.183 4.354 4.170 0.000 0.000 0.293 1003 I C 0.139 176.130 176.117 -0.211 0.000 0.987 1003 I CA -1.016 60.094 61.300 -0.317 0.000 1.185 1003 I CB 1.487 39.046 38.000 -0.735 0.000 1.341 1003 I HN 0.688 nan 8.210 nan 0.000 0.455 1004 C N 7.966 127.176 119.300 -0.150 0.000 2.281 1004 C HA 0.578 5.038 4.460 0.000 0.000 0.325 1004 C C 0.173 175.139 174.990 -0.039 0.000 1.282 1004 C CA -0.491 58.475 59.018 -0.087 0.000 1.640 1004 C CB -0.540 27.153 27.740 -0.079 0.000 2.288 1004 C HN 0.642 nan 8.230 nan 0.000 0.507 1005 I N 6.933 127.501 120.570 -0.004 0.000 2.306 1005 I HA 0.264 4.435 4.170 0.000 0.000 0.288 1005 I C -0.164 176.070 176.117 0.195 0.000 1.036 1005 I CA -0.017 61.320 61.300 0.061 0.000 1.221 1005 I CB 0.390 38.397 38.000 0.011 0.000 1.385 1005 I HN 0.631 nan 8.210 nan 0.000 0.472 1006 F N 7.322 127.295 119.950 0.039 0.000 2.410 1006 F HA 0.493 5.020 4.527 0.000 0.000 0.349 1006 F C -0.006 175.834 175.800 0.066 0.000 1.117 1006 F CA -0.998 57.039 58.000 0.063 0.000 1.104 1006 F CB 1.002 40.050 39.000 0.080 0.000 1.122 1006 F HN 0.314 nan 8.300 nan 0.000 0.483 1007 M N 7.322 127.045 119.600 0.205 0.000 2.268 1007 M HA 0.251 4.731 4.480 0.000 0.000 0.340 1007 M C 0.483 176.584 176.300 -0.331 0.000 1.099 1007 M CA -0.317 54.920 55.300 -0.105 0.000 1.053 1007 M CB 1.344 33.934 32.600 -0.017 0.000 1.284 1007 M HN 0.730 nan 8.290 nan 0.000 0.410 1008 A N 1.623 123.977 122.820 -0.776 0.000 2.235 1008 A HA 0.012 4.332 4.320 0.000 0.000 0.208 1008 A C 2.021 179.381 177.584 -0.373 0.000 1.172 1008 A CA 0.823 52.403 52.037 -0.761 0.000 0.786 1008 A CB -0.321 18.003 19.000 -1.127 0.000 0.804 1008 A HN 0.805 nan 8.150 nan 0.000 0.479 1009 R N -0.808 119.538 120.500 -0.258 0.000 2.265 1009 R HA 0.329 4.670 4.340 0.000 0.000 0.194 1009 R C 0.779 177.057 176.300 -0.036 0.000 0.931 1009 R CA 0.869 56.891 56.100 -0.131 0.000 1.032 1009 R CB 0.129 30.348 30.300 -0.135 0.000 0.980 1009 R HN 0.632 nan 8.270 nan 0.000 0.497 1010 G N 0.458 109.217 108.800 -0.070 0.000 2.408 1010 G HA2 -0.146 3.814 3.960 0.000 0.000 0.682 1010 G HA3 -0.146 3.814 3.960 0.000 0.000 0.682 1010 G C -1.539 173.188 174.900 -0.288 0.000 1.303 1010 G CA -0.590 44.513 45.100 0.005 0.000 0.966 1010 G HN 0.136 nan 8.290 nan 0.000 0.560 1011 L N 0.845 121.851 121.223 -0.362 0.000 2.314 1011 L HA 0.566 4.906 4.340 0.000 0.000 0.275 1011 L C 1.474 177.954 176.870 -0.649 0.000 1.068 1011 L CA -0.349 54.141 54.840 -0.584 0.000 0.894 1011 L CB 0.549 42.082 42.059 -0.877 0.000 1.275 1011 L HN 0.776 nan 8.230 nan 0.000 0.432 1012 E N 2.263 121.970 120.200 -0.822 0.000 2.427 1012 E HA 0.114 4.464 4.350 0.000 0.000 0.196 1012 E C 1.255 177.673 176.600 -0.303 0.000 1.028 1012 E CA 0.578 56.502 56.400 -0.792 0.000 0.864 1012 E CB -0.047 29.196 29.700 -0.760 0.000 0.813 1012 E HN 0.690 nan 8.360 nan 0.000 0.514 1013 G N -0.570 108.052 108.800 -0.297 0.000 2.198 1013 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 1013 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 1013 G C 0.246 175.119 174.900 -0.044 0.000 1.025 1013 G CA 0.419 45.441 45.100 -0.129 0.000 0.769 1013 G HN 0.407 nan 8.290 nan 0.000 0.507 1014 C N -2.251 116.969 119.300 -0.134 0.000 3.327 1014 C HA 0.812 5.273 4.460 0.000 0.000 0.366 1014 C C 2.550 177.495 174.990 -0.074 0.000 2.438 1014 C CA 0.366 59.357 59.018 -0.045 0.000 1.438 1014 C CB 0.785 28.506 27.740 -0.032 0.000 2.876 1014 C HN 0.788 nan 8.230 nan 0.000 0.483 1015 G N 0.559 109.387 108.800 0.048 0.000 2.597 1015 G HA2 -0.224 3.736 3.960 0.000 0.000 0.222 1015 G HA3 -0.224 3.736 3.960 0.000 0.000 0.222 1015 G C 1.266 176.207 174.900 0.067 0.000 1.135 1015 G CA 2.098 47.307 45.100 0.182 0.000 0.759 1015 G HN 0.608 nan 8.290 nan 0.000 0.595 1016 V N 0.425 120.268 119.914 -0.120 0.000 2.515 1016 V HA -0.135 3.986 4.120 0.000 0.000 0.250 1016 V C 2.997 178.955 176.094 -0.228 0.000 1.058 1016 V CA 2.228 64.356 62.300 -0.287 0.000 1.064 1016 V CB -0.883 30.732 31.823 -0.345 0.000 0.675 1016 V HN 0.386 nan 8.190 nan 0.000 0.461 1017 T N -0.229 114.142 114.554 -0.306 0.000 2.770 1017 T HA -0.147 4.203 4.350 0.000 0.000 0.263 1017 T C 2.001 176.415 174.700 -0.476 0.000 1.039 1017 T CA 1.635 63.481 62.100 -0.423 0.000 1.142 1017 T CB -0.174 68.360 68.868 -0.556 0.000 0.868 1017 T HN 0.342 nan 8.240 nan 0.000 0.435 1018 K N 1.306 121.353 120.400 -0.588 0.000 2.032 1018 K HA -0.082 4.238 4.320 0.000 0.000 0.209 1018 K C 1.855 178.206 176.600 -0.415 0.000 1.048 1018 K CA 1.431 57.329 56.287 -0.649 0.000 0.927 1018 K CB -0.861 31.188 32.500 -0.752 0.000 0.712 1018 K HN 0.327 nan 8.250 nan 0.000 0.441 1019 F N 0.877 120.691 119.950 -0.227 0.000 2.102 1019 F HA -0.179 4.348 4.527 0.000 0.000 0.298 1019 F C 1.986 177.779 175.800 -0.011 0.000 1.105 1019 F CA 1.966 60.017 58.000 0.085 0.000 1.239 1019 F CB -0.692 38.445 39.000 0.228 0.000 0.991 1019 F HN 0.034 nan 8.300 nan 0.000 0.474 1020 S N 1.280 116.870 115.700 -0.183 0.000 2.365 1020 S HA -0.204 4.266 4.470 0.000 0.000 0.225 1020 S C 2.160 176.616 174.600 -0.241 0.000 1.039 1020 S CA 1.691 59.745 58.200 -0.243 0.000 1.033 1020 S CB -0.673 62.451 63.200 -0.128 0.000 0.887 1020 S HN 0.397 nan 8.310 nan 0.000 0.447 1021 L N 1.266 122.373 121.223 -0.192 0.000 2.017 1021 L HA -0.103 4.237 4.340 0.000 0.000 0.208 1021 L C 2.690 179.481 176.870 -0.132 0.000 1.073 1021 L CA 1.239 56.015 54.840 -0.107 0.000 0.745 1021 L CB -0.702 41.318 42.059 -0.066 0.000 0.894 1021 L HN 0.274 nan 8.230 nan 0.000 0.432 1022 E N -0.068 120.049 120.200 -0.139 0.000 2.153 1022 E HA -0.269 4.081 4.350 0.000 0.000 0.194 1022 E C 2.027 178.522 176.600 -0.174 0.000 0.988 1022 E CA 1.046 57.433 56.400 -0.021 0.000 0.811 1022 E CB -0.116 29.673 29.700 0.149 0.000 0.746 1022 E HN 0.526 nan 8.360 nan 0.000 0.466 1023 Q N 0.703 120.258 119.800 -0.410 0.000 2.119 1023 Q HA -0.150 4.191 4.340 0.000 0.000 0.201 1023 Q C 2.284 178.078 176.000 -0.343 0.000 0.972 1023 Q CA 1.176 56.492 55.803 -0.811 0.000 0.847 1023 Q CB 0.082 28.358 28.738 -0.769 0.000 0.903 1023 Q HN 0.089 nan 8.270 nan 0.000 0.433 1024 R N 0.308 120.689 120.500 -0.199 0.000 2.070 1024 R HA -0.159 4.181 4.340 0.000 0.000 0.232 1024 R C 1.601 177.839 176.300 -0.104 0.000 1.138 1024 R CA 2.026 58.066 56.100 -0.101 0.000 0.936 1024 R CB -0.249 29.955 30.300 -0.159 0.000 0.839 1024 R HN 0.254 nan 8.270 nan 0.000 0.429 1025 D N -0.475 119.839 120.400 -0.144 0.000 2.203 1025 D HA -0.233 4.407 4.640 0.000 0.000 0.199 1025 D C 1.433 177.675 176.300 -0.097 0.000 0.997 1025 D CA 1.337 55.268 54.000 -0.115 0.000 0.863 1025 D CB -0.327 40.435 40.800 -0.064 0.000 0.928 1025 D HN 0.451 nan 8.370 nan 0.000 0.458 1026 W N 0.228 121.316 121.300 -0.354 0.000 2.444 1026 W HA -0.077 4.583 4.660 0.000 0.000 0.308 1026 W C 2.101 178.406 176.519 -0.358 0.000 1.183 1026 W CA 0.790 57.882 57.345 -0.422 0.000 1.340 1026 W CB -0.662 28.326 29.460 -0.786 0.000 1.138 1026 W HN -0.177 nan 8.180 nan 0.000 0.510 1027 F N 0.672 120.619 119.950 -0.006 0.000 2.120 1027 F HA -0.270 4.257 4.527 0.001 0.000 0.300 1027 F C 2.318 178.018 175.800 -0.167 0.000 1.095 1027 F CA 1.939 59.910 58.000 -0.049 0.000 1.249 1027 F CB -0.796 38.236 39.000 0.053 0.000 0.995 1027 F HN -0.160 nan 8.300 nan 0.000 0.480 1028 I N 0.070 120.646 120.570 0.010 0.000 2.142 1028 I HA -0.328 3.842 4.170 0.000 0.000 0.240 1028 I C 2.534 178.531 176.117 -0.200 0.000 1.078 1028 I CA 1.437 62.686 61.300 -0.085 0.000 1.343 1028 I CB -0.516 37.418 38.000 -0.111 0.000 1.046 1028 I HN 0.040 nan 8.210 nan 0.000 0.405 1029 K N 1.142 121.380 120.400 -0.269 0.000 2.442 1029 K HA -0.170 4.150 4.320 0.000 0.000 0.199 1029 K C 0.485 176.819 176.600 -0.443 0.000 1.044 1029 K CA 1.355 57.453 56.287 -0.315 0.000 0.941 1029 K CB -0.205 32.116 32.500 -0.298 0.000 0.759 1029 K HN 0.319 nan 8.250 nan 0.000 0.472 1030 N N -0.504 117.853 118.700 -0.571 0.000 2.275 1030 N HA 0.136 4.877 4.740 0.000 0.000 0.236 1030 N C -0.606 174.571 175.510 -0.555 0.000 1.154 1030 N CA 0.552 53.216 53.050 -0.643 0.000 0.866 1030 N CB 1.445 39.268 38.487 -1.106 0.000 1.093 1030 N HN 0.276 nan 8.380 nan 0.000 0.515 1031 G N 1.385 109.929 108.800 -0.428 0.000 2.341 1031 G HA2 -0.211 3.749 3.960 0.000 0.000 0.278 1031 G HA3 -0.211 3.749 3.960 0.000 0.000 0.278 1031 G C -1.027 173.518 174.900 -0.592 0.000 1.111 1031 G CA -0.336 44.502 45.100 -0.437 0.000 0.982 1031 G HN 0.422 nan 8.290 nan 0.000 0.502 1032 H N -0.147 118.885 119.070 -0.064 0.000 2.856 1032 H HA 0.275 4.832 4.556 0.000 0.000 0.355 1032 H C 0.025 175.337 175.328 -0.027 0.000 1.079 1032 H CA -0.712 55.339 56.048 0.005 0.000 1.240 1032 H CB 1.459 31.308 29.762 0.145 0.000 1.701 1032 H HN 0.546 nan 8.280 nan 0.000 0.527 1033 E N 2.101 122.351 120.200 0.083 0.000 2.344 1033 E HA 0.311 4.661 4.350 0.000 0.000 0.270 1033 E C -0.441 176.147 176.600 -0.020 0.000 1.021 1033 E CA -0.224 56.182 56.400 0.010 0.000 0.887 1033 E CB 1.230 30.928 29.700 -0.003 0.000 0.997 1033 E HN 0.100 nan 8.360 nan 0.000 0.429 1034 V N 3.137 123.026 119.914 -0.042 0.000 2.577 1034 V HA 0.285 4.405 4.120 0.000 0.000 0.303 1034 V C 0.079 176.142 176.094 -0.053 0.000 1.042 1034 V CA -0.793 61.462 62.300 -0.075 0.000 0.872 1034 V CB 1.907 33.686 31.823 -0.073 0.000 0.998 1034 V HN 0.852 nan 8.190 nan 0.000 0.423 1035 T N 2.468 116.994 114.554 -0.047 0.000 2.940 1035 T HA 0.831 5.181 4.350 0.000 0.000 0.288 1035 T C -0.940 173.773 174.700 0.022 0.000 1.033 1035 T CA -0.794 61.303 62.100 -0.005 0.000 1.033 1035 T CB 2.024 70.876 68.868 -0.025 0.000 1.079 1035 T HN 0.508 nan 8.240 nan 0.000 0.496 1036 L N 2.563 123.843 121.223 0.095 0.000 2.471 1036 L HA 0.637 4.978 4.340 0.000 0.000 0.263 1036 L C -1.228 175.752 176.870 0.182 0.000 0.985 1036 L CA -0.714 54.215 54.840 0.148 0.000 0.868 1036 L CB 1.179 43.380 42.059 0.237 0.000 1.203 1036 L HN 0.690 nan 8.230 nan 0.000 0.429 1037 V N 5.104 125.110 119.914 0.153 0.000 2.612 1037 V HA 0.634 4.754 4.120 0.000 0.000 0.301 1037 V C -0.675 175.647 176.094 0.380 0.000 1.046 1037 V CA -0.569 61.808 62.300 0.129 0.000 0.946 1037 V CB 1.407 33.149 31.823 -0.136 0.000 1.003 1037 V HN 0.737 nan 8.190 nan 0.000 0.459 1038 Y N 0.967 121.390 120.300 0.205 0.000 2.544 1038 Y HA 0.847 5.397 4.550 0.001 0.000 0.342 1038 Y C -0.290 175.741 175.900 0.218 0.000 1.062 1038 Y CA -1.448 56.786 58.100 0.222 0.000 1.023 1038 Y CB 1.293 39.792 38.460 0.064 0.000 1.308 1038 Y HN 0.765 nan 8.280 nan 0.000 0.457 1039 A N 3.701 126.703 122.820 0.304 0.000 2.396 1039 A HA 0.285 4.605 4.320 0.000 0.000 0.279 1039 A C 0.853 178.552 177.584 0.191 0.000 1.165 1039 A CA -0.514 51.632 52.037 0.182 0.000 0.824 1039 A CB 0.449 19.547 19.000 0.164 0.000 1.100 1039 A HN 0.939 nan 8.150 nan 0.000 0.516 1040 K N 1.924 122.360 120.400 0.059 0.000 2.418 1040 K HA -0.069 4.251 4.320 0.000 0.000 0.195 1040 K C 0.619 177.306 176.600 0.144 0.000 1.035 1040 K CA 0.697 57.066 56.287 0.137 0.000 1.003 1040 K CB 0.006 32.514 32.500 0.013 0.000 0.793 1040 K HN 0.846 nan 8.250 nan 0.000 0.494 1041 D N 1.415 121.884 120.400 0.115 0.000 2.191 1041 D HA -0.228 4.412 4.640 0.000 0.000 0.190 1041 D C 0.607 176.968 176.300 0.102 0.000 1.007 1041 D CA 1.500 55.558 54.000 0.098 0.000 0.865 1041 D CB 0.155 41.011 40.800 0.094 0.000 0.929 1041 D HN 0.197 nan 8.370 nan 0.000 0.447 1042 K N 0.848 121.339 120.400 0.153 0.000 2.244 1042 K HA 0.246 4.566 4.320 0.000 0.000 0.260 1042 K C -0.872 175.862 176.600 0.224 0.000 0.951 1042 K CA -0.546 55.818 56.287 0.129 0.000 0.826 1042 K CB 1.644 34.224 32.500 0.133 0.000 1.108 1042 K HN -0.128 nan 8.250 nan 0.000 0.433 1043 S N 2.845 118.590 115.700 0.076 0.000 2.578 1043 S HA 0.592 5.062 4.470 0.000 0.000 0.283 1043 S C -0.595 173.997 174.600 -0.013 0.000 1.195 1043 S CA -0.750 57.535 58.200 0.141 0.000 1.050 1043 S CB 0.520 63.764 63.200 0.073 0.000 1.012 1043 S HN 0.371 nan 8.310 nan 0.000 0.511 1044 F N 0.244 120.202 119.950 0.014 0.000 2.561 1044 F HA 0.470 4.998 4.527 0.000 0.000 0.321 1044 F C 1.765 177.562 175.800 -0.004 0.000 1.065 1044 F CA -1.048 56.950 58.000 -0.003 0.000 0.934 1044 F CB 1.395 40.380 39.000 -0.024 0.000 1.215 1044 F HN 0.644 nan 8.300 nan 0.000 0.471 1045 T N 0.266 114.907 114.554 0.145 0.000 2.555 1045 T HA -0.194 4.157 4.350 0.000 0.000 0.264 1045 T C 1.193 175.941 174.700 0.080 0.000 1.083 1045 T CA 1.413 63.562 62.100 0.082 0.000 1.179 1045 T CB -0.266 68.638 68.868 0.059 0.000 0.863 1045 T HN 0.373 nan 8.240 nan 0.000 0.412 1046 R N 1.780 122.328 120.500 0.081 0.000 4.860 1046 R HA 0.168 4.508 4.340 0.000 0.000 0.191 1046 R C 1.335 177.657 176.300 0.036 0.000 1.936 1046 R CA 0.029 56.145 56.100 0.026 0.000 1.609 1046 R CB -0.382 29.908 30.300 -0.016 0.000 1.392 1046 R HN 0.218 nan 8.270 nan 0.000 0.844 1047 T N -0.938 113.654 114.554 0.063 0.000 3.129 1047 T HA -0.005 4.346 4.350 0.000 0.000 0.251 1047 T C 1.224 175.991 174.700 0.112 0.000 1.117 1047 T CA 0.900 63.040 62.100 0.067 0.000 1.034 1047 T CB 0.188 69.112 68.868 0.094 0.000 0.968 1047 T HN 0.410 nan 8.240 nan 0.000 0.526 1048 S N -1.117 114.623 115.700 0.066 0.000 2.666 1048 S HA 0.241 4.711 4.470 0.000 0.000 0.239 1048 S C 1.772 176.382 174.600 0.016 0.000 1.031 1048 S CA -0.297 57.933 58.200 0.051 0.000 1.015 1048 S CB 0.253 63.462 63.200 0.014 0.000 0.981 1048 S HN 0.245 nan 8.310 nan 0.000 0.547 1049 S N 1.482 117.171 115.700 -0.019 0.000 2.419 1049 S HA 0.019 4.490 4.470 0.000 0.000 0.233 1049 S C 0.049 174.482 174.600 -0.278 0.000 1.016 1049 S CA 1.033 59.127 58.200 -0.177 0.000 0.974 1049 S CB -0.214 62.819 63.200 -0.279 0.000 0.786 1049 S HN 0.727 nan 8.310 nan 0.000 0.492 1050 H N 0.072 119.141 119.070 -0.002 0.000 2.569 1050 H HA 0.462 5.018 4.556 0.001 0.000 0.357 1050 H C -0.958 174.443 175.328 0.122 0.000 1.153 1050 H CA -1.167 54.905 56.048 0.040 0.000 1.193 1050 H CB 0.798 30.553 29.762 -0.011 0.000 1.602 1050 H HN -0.078 nan 8.280 nan 0.000 0.523 1051 D N 1.456 121.971 120.400 0.191 0.000 2.352 1051 D HA 0.059 4.699 4.640 0.000 0.000 0.245 1051 D C 0.513 176.854 176.300 0.069 0.000 1.224 1051 D CA 0.190 54.239 54.000 0.082 0.000 0.879 1051 D CB 0.246 41.097 40.800 0.085 0.000 1.057 1051 D HN 0.801 nan 8.370 nan 0.000 0.491 1052 H N 2.110 121.037 119.070 -0.238 0.000 3.935 1052 H HA 0.132 4.688 4.556 0.000 0.000 0.264 1052 H C 0.623 175.475 175.328 -0.793 0.000 1.148 1052 H CA -0.294 55.324 56.048 -0.717 0.000 1.177 1052 H CB -0.095 29.398 29.762 -0.449 0.000 1.511 1052 H HN 0.235 nan 8.280 nan 0.000 0.745 1053 K N 1.517 121.286 120.400 -1.052 0.000 2.589 1053 K HA -0.008 4.312 4.320 0.000 0.000 0.195 1053 K C 0.933 177.313 176.600 -0.367 0.000 1.042 1053 K CA 1.166 57.077 56.287 -0.628 0.000 0.940 1053 K CB 0.172 32.409 32.500 -0.439 0.000 0.776 1053 K HN 0.193 nan 8.250 nan 0.000 0.487 1054 S N -0.174 115.266 115.700 -0.432 0.000 2.503 1054 S HA 0.051 4.521 4.470 0.000 0.000 0.215 1054 S C 1.058 175.635 174.600 -0.038 0.000 1.003 1054 S CA 0.057 58.155 58.200 -0.170 0.000 0.910 1054 S CB 0.137 63.323 63.200 -0.023 0.000 0.790 1054 S HN 0.482 nan 8.310 nan 0.000 0.514 1055 F N 0.618 120.593 119.950 0.043 0.000 2.883 1055 F HA 0.437 4.964 4.527 0.000 0.000 0.351 1055 F C 0.517 176.378 175.800 0.101 0.000 0.970 1055 F CA -0.751 57.283 58.000 0.056 0.000 1.130 1055 F CB -0.470 38.556 39.000 0.042 0.000 1.015 1055 F HN -0.037 nan 8.300 nan 0.000 0.585 1056 S N 2.397 118.103 115.700 0.010 0.000 2.572 1056 S HA 0.432 4.902 4.470 0.000 0.000 0.279 1056 S C -0.303 174.450 174.600 0.256 0.000 1.341 1056 S CA -0.300 58.065 58.200 0.276 0.000 1.043 1056 S CB 0.891 64.327 63.200 0.395 0.000 0.887 1056 S HN 0.297 nan 8.310 nan 0.000 0.516 1057 I N 3.796 124.498 120.570 0.220 0.000 2.460 1057 I HA 0.297 4.468 4.170 0.000 0.000 0.277 1057 I C -2.187 173.787 176.117 -0.238 0.000 1.057 1057 I CA -2.435 58.878 61.300 0.022 0.000 1.179 1057 I CB 1.425 39.425 38.000 -0.001 0.000 1.329 1057 I HN 0.489 nan 8.210 nan 0.000 0.478 1058 P HA 0.090 nan 4.420 nan 0.000 0.271 1058 P C -0.676 176.374 177.300 -0.415 0.000 1.216 1058 P CA 0.125 62.674 63.100 -0.918 0.000 0.776 1058 P CB 2.489 33.852 31.700 -0.562 0.000 0.881 1059 V N 3.820 123.525 119.914 -0.349 0.000 3.114 1059 V HA 0.515 4.635 4.120 0.000 0.000 0.308 1059 V C -0.944 175.109 176.094 -0.068 0.000 1.168 1059 V CA -1.080 61.129 62.300 -0.152 0.000 1.015 1059 V CB 2.247 33.996 31.823 -0.123 0.000 1.050 1059 V HN 0.331 nan 8.190 nan 0.000 0.433 1060 I N 5.956 126.520 120.570 -0.011 0.000 2.750 1060 I HA 0.281 4.452 4.170 0.000 0.000 0.279 1060 I C 1.086 177.249 176.117 0.076 0.000 1.206 1060 I CA -0.292 61.029 61.300 0.035 0.000 1.101 1060 I CB 1.212 39.228 38.000 0.028 0.000 1.431 1060 I HN 0.632 nan 8.210 nan 0.000 0.551 1061 L N 3.112 124.406 121.223 0.119 0.000 2.077 1061 L HA -0.356 3.984 4.340 0.000 0.000 0.231 1061 L C 2.597 179.562 176.870 0.159 0.000 1.100 1061 L CA 2.158 57.102 54.840 0.173 0.000 0.819 1061 L CB -0.546 41.648 42.059 0.225 0.000 0.913 1061 L HN 0.731 nan 8.230 nan 0.000 0.446 1062 A N -1.453 121.439 122.820 0.120 0.000 2.285 1062 A HA -0.173 4.147 4.320 0.000 0.000 0.214 1062 A C 1.952 179.584 177.584 0.080 0.000 1.188 1062 A CA 2.036 54.130 52.037 0.093 0.000 0.707 1062 A CB -0.288 18.754 19.000 0.071 0.000 0.771 1062 A HN 0.617 nan 8.150 nan 0.000 0.488 1063 K N -2.606 117.848 120.400 0.090 0.000 2.948 1063 K HA 0.057 4.377 4.320 0.000 0.000 0.182 1063 K C 0.522 177.175 176.600 0.089 0.000 1.750 1063 K CA 0.327 56.659 56.287 0.074 0.000 1.390 1063 K CB 0.390 32.919 32.500 0.049 0.000 1.986 1063 K HN 0.345 nan 8.250 nan 0.000 0.628 1064 E N 1.181 121.427 120.200 0.078 0.000 2.320 1064 E HA -0.026 4.325 4.350 0.000 0.000 0.189 1064 E C 0.399 177.038 176.600 0.066 0.000 1.100 1064 E CA -0.118 56.315 56.400 0.054 0.000 1.009 1064 E CB -0.037 29.667 29.700 0.008 0.000 1.145 1064 E HN 0.257 nan 8.360 nan 0.000 0.454 1065 Y N 2.188 122.494 120.300 0.011 0.000 2.096 1065 Y HA -0.393 4.158 4.550 0.000 0.000 0.276 1065 Y C 1.579 177.473 175.900 -0.009 0.000 1.209 1065 Y CA 2.223 60.330 58.100 0.012 0.000 1.137 1065 Y CB 0.014 38.484 38.460 0.017 0.000 0.956 1065 Y HN 0.066 nan 8.280 nan 0.000 0.506 1066 D N 0.195 120.619 120.400 0.040 0.000 2.104 1066 D HA -0.218 4.422 4.640 0.000 0.000 0.194 1066 D C 2.171 178.377 176.300 -0.157 0.000 0.994 1066 D CA 1.804 55.764 54.000 -0.067 0.000 0.830 1066 D CB -0.441 40.392 40.800 0.055 0.000 0.959 1066 D HN 0.471 nan 8.370 nan 0.000 0.452 1067 K N 0.585 120.924 120.400 -0.102 0.000 2.009 1067 K HA -0.173 4.148 4.320 0.000 0.000 0.210 1067 K C 2.038 178.531 176.600 -0.178 0.000 1.049 1067 K CA 1.559 57.778 56.287 -0.113 0.000 0.929 1067 K CB -0.125 32.328 32.500 -0.079 0.000 0.714 1067 K HN 0.039 nan 8.250 nan 0.000 0.440 1068 A N 1.475 124.168 122.820 -0.211 0.000 1.865 1068 A HA -0.184 4.136 4.320 0.000 0.000 0.217 1068 A C 2.098 179.478 177.584 -0.340 0.000 1.191 1068 A CA 1.631 53.503 52.037 -0.274 0.000 0.623 1068 A CB -0.829 18.043 19.000 -0.214 0.000 0.826 1068 A HN 0.438 nan 8.150 nan 0.000 0.444 1069 L N -0.147 120.804 121.223 -0.453 0.000 2.129 1069 L HA -0.196 4.144 4.340 0.000 0.000 0.212 1069 L C 2.226 178.941 176.870 -0.259 0.000 1.087 1069 L CA 2.699 57.278 54.840 -0.436 0.000 0.757 1069 L CB -0.461 41.221 42.059 -0.628 0.000 0.896 1069 L HN 0.494 nan 8.230 nan 0.000 0.434 1070 K N -1.039 119.232 120.400 -0.215 0.000 2.076 1070 K HA -0.084 4.236 4.320 0.000 0.000 0.204 1070 K C 2.112 178.624 176.600 -0.147 0.000 1.051 1070 K CA 1.149 57.348 56.287 -0.147 0.000 0.949 1070 K CB -0.132 32.300 32.500 -0.114 0.000 0.726 1070 K HN 0.360 nan 8.250 nan 0.000 0.443 1071 L N 0.953 122.070 121.223 -0.177 0.000 1.970 1071 L HA -0.232 4.108 4.340 0.000 0.000 0.212 1071 L C 2.449 179.204 176.870 -0.191 0.000 1.071 1071 L CA 1.647 56.379 54.840 -0.181 0.000 0.751 1071 L CB -0.705 41.217 42.059 -0.228 0.000 0.889 1071 L HN 0.159 nan 8.230 nan 0.000 0.432 1072 V N -3.178 116.587 119.914 -0.247 0.000 2.407 1072 V HA -0.211 3.909 4.120 0.000 0.000 0.248 1072 V C 1.784 177.802 176.094 -0.127 0.000 1.055 1072 V CA 1.979 64.153 62.300 -0.210 0.000 1.049 1072 V CB -0.855 30.829 31.823 -0.232 0.000 0.662 1072 V HN 0.475 nan 8.190 nan 0.000 0.455 1073 N N 0.853 119.480 118.700 -0.122 0.000 2.449 1073 N HA -0.000 4.740 4.740 0.000 0.000 0.191 1073 N C 0.243 175.710 175.510 -0.073 0.000 1.161 1073 N CA 0.774 53.773 53.050 -0.085 0.000 0.863 1073 N CB -0.104 38.334 38.487 -0.081 0.000 0.980 1073 N HN 0.661 nan 8.380 nan 0.000 0.458 1074 D N 1.213 121.563 120.400 -0.083 0.000 2.485 1074 D HA 0.231 4.872 4.640 0.000 0.000 0.256 1074 D C -0.365 175.896 176.300 -0.065 0.000 1.141 1074 D CA -0.502 53.457 54.000 -0.068 0.000 0.942 1074 D CB -0.283 40.474 40.800 -0.071 0.000 1.003 1074 D HN 0.272 nan 8.370 nan 0.000 0.507 1075 C N 0.822 120.089 119.300 -0.056 0.000 2.986 1075 C HA 0.377 4.838 4.460 0.000 0.000 0.326 1075 C C -0.015 174.947 174.990 -0.047 0.000 1.335 1075 C CA -0.705 58.279 59.018 -0.057 0.000 1.223 1075 C CB 0.789 28.483 27.740 -0.076 0.000 1.354 1075 C HN 0.249 nan 8.230 nan 0.000 0.447 1076 D N 0.274 120.644 120.400 -0.050 0.000 2.422 1076 D HA 0.355 4.995 4.640 0.000 0.000 0.218 1076 D C 0.144 176.413 176.300 -0.052 0.000 1.047 1076 D CA 1.018 54.995 54.000 -0.039 0.000 0.885 1076 D CB 0.501 41.288 40.800 -0.023 0.000 1.035 1076 D HN 0.656 nan 8.370 nan 0.000 0.502 1077 I N 1.354 121.877 120.570 -0.079 0.000 2.478 1077 I HA 0.216 4.387 4.170 0.000 0.000 0.287 1077 I C -1.342 174.731 176.117 -0.074 0.000 1.042 1077 I CA -0.982 60.270 61.300 -0.080 0.000 1.067 1077 I CB 2.868 40.795 38.000 -0.121 0.000 1.233 1077 I HN -0.231 nan 8.210 nan 0.000 0.431 1078 L N 8.217 129.430 121.223 -0.017 0.000 2.280 1078 L HA 0.591 4.931 4.340 0.000 0.000 0.287 1078 L C -0.885 176.035 176.870 0.084 0.000 1.023 1078 L CA 0.010 54.865 54.840 0.025 0.000 0.819 1078 L CB 0.925 43.013 42.059 0.048 0.000 1.212 1078 L HN 0.408 nan 8.230 nan 0.000 0.420 1079 I N 6.645 127.277 120.570 0.103 0.000 2.312 1079 I HA 0.335 4.505 4.170 0.000 0.000 0.290 1079 I C -0.429 175.828 176.117 0.232 0.000 1.008 1079 I CA -0.340 61.072 61.300 0.188 0.000 1.226 1079 I CB 1.163 39.256 38.000 0.155 0.000 1.371 1079 I HN 0.514 nan 8.210 nan 0.000 0.468 1080 I N 6.707 127.426 120.570 0.249 0.000 2.307 1080 I HA 0.230 4.401 4.170 0.000 0.000 0.289 1080 I C 0.626 176.859 176.117 0.193 0.000 1.021 1080 I CA -0.263 61.155 61.300 0.196 0.000 1.224 1080 I CB 0.894 38.998 38.000 0.173 0.000 1.376 1080 I HN 0.579 nan 8.210 nan 0.000 0.470 1081 N N 3.320 122.096 118.700 0.127 0.000 2.322 1081 N HA 0.050 4.791 4.740 0.000 0.000 0.181 1081 N C 0.144 175.674 175.510 0.034 0.000 1.088 1081 N CA 0.227 53.364 53.050 0.146 0.000 0.885 1081 N CB 0.675 39.220 38.487 0.096 0.000 1.013 1081 N HN 0.701 nan 8.380 nan 0.000 0.472 1082 S N -0.801 114.851 115.700 -0.080 0.000 2.596 1082 S HA 0.690 5.161 4.470 0.000 0.000 0.270 1082 S C -0.669 173.779 174.600 -0.253 0.000 1.155 1082 S CA -0.803 57.312 58.200 -0.141 0.000 0.827 1082 S CB 1.976 65.066 63.200 -0.184 0.000 1.130 1082 S HN -0.058 nan 8.310 nan 0.000 0.467 1083 V N -2.637 117.125 119.914 -0.253 0.000 3.040 1083 V HA 0.842 4.962 4.120 0.000 0.000 0.312 1083 V C -3.258 172.630 176.094 -0.344 0.000 1.115 1083 V CA -2.902 59.137 62.300 -0.435 0.000 0.998 1083 V CB 1.060 32.714 31.823 -0.280 0.000 1.042 1083 V HN 0.752 nan 8.190 nan 0.000 0.433 1084 P HA 0.254 nan 4.420 nan 0.000 0.267 1084 P C -0.327 176.929 177.300 -0.073 0.000 1.195 1084 P CA 0.683 63.664 63.100 -0.197 0.000 0.773 1084 P CB 0.252 31.846 31.700 -0.176 0.000 0.837 1085 A N 1.878 124.700 122.820 0.003 0.000 2.286 1085 A HA 0.421 4.742 4.320 0.000 0.000 0.286 1085 A C 0.707 178.309 177.584 0.030 0.000 1.097 1085 A CA -0.197 51.862 52.037 0.038 0.000 0.821 1085 A CB -0.227 18.824 19.000 0.085 0.000 1.076 1085 A HN 0.596 nan 8.150 nan 0.000 0.490 1086 T N -0.886 113.689 114.554 0.036 0.000 4.492 1086 T HA 0.281 4.631 4.350 0.000 0.000 0.222 1086 T C 0.651 175.367 174.700 0.026 0.000 0.836 1086 T CA 0.473 62.593 62.100 0.035 0.000 0.900 1086 T CB -0.873 68.020 68.868 0.041 0.000 1.399 1086 T HN 1.477 nan 8.240 nan 0.000 0.877 1087 S N -0.681 115.031 115.700 0.021 0.000 2.583 1087 S HA 0.166 4.637 4.470 0.000 0.000 0.264 1087 S C 0.286 174.893 174.600 0.011 0.000 1.008 1087 S CA 0.109 58.315 58.200 0.010 0.000 1.435 1087 S CB -0.426 62.770 63.200 -0.007 0.000 1.236 1087 S HN 0.763 nan 8.310 nan 0.000 0.669 1088 V N 1.099 121.026 119.914 0.022 0.000 3.003 1088 V HA 0.636 4.756 4.120 0.000 0.000 0.305 1088 V C -0.112 176.001 176.094 0.031 0.000 1.078 1088 V CA -0.503 61.815 62.300 0.029 0.000 1.083 1088 V CB 0.325 32.170 31.823 0.038 0.000 1.039 1088 V HN 0.396 nan 8.190 nan 0.000 0.481 1089 Q N 1.238 121.059 119.800 0.035 0.000 2.306 1089 Q HA 0.264 4.604 4.340 0.000 0.000 0.241 1089 Q C 1.156 177.181 176.000 0.042 0.000 0.948 1089 Q CA -0.274 55.549 55.803 0.033 0.000 0.886 1089 Q CB 0.893 29.649 28.738 0.030 0.000 1.227 1089 Q HN 0.778 nan 8.270 nan 0.000 0.457 1090 E N 1.333 121.555 120.200 0.036 0.000 2.136 1090 E HA -0.371 3.980 4.350 0.000 0.000 0.208 1090 E C 1.617 178.245 176.600 0.047 0.000 1.035 1090 E CA 1.940 58.364 56.400 0.039 0.000 0.838 1090 E CB -0.331 29.386 29.700 0.028 0.000 0.748 1090 E HN 0.760 nan 8.360 nan 0.000 0.459 1091 A N 0.905 123.751 122.820 0.043 0.000 1.859 1091 A HA -0.242 4.078 4.320 0.000 0.000 0.217 1091 A C 2.498 180.130 177.584 0.081 0.000 1.198 1091 A CA 2.785 54.851 52.037 0.049 0.000 0.629 1091 A CB -1.246 17.780 19.000 0.043 0.000 0.830 1091 A HN 0.346 nan 8.150 nan 0.000 0.446 1092 T N 0.244 114.850 114.554 0.087 0.000 2.516 1092 T HA -0.267 4.084 4.350 0.000 0.000 0.261 1092 T C 1.835 176.626 174.700 0.152 0.000 1.130 1092 T CA 1.929 64.099 62.100 0.116 0.000 1.193 1092 T CB -0.636 68.285 68.868 0.088 0.000 0.864 1092 T HN 0.408 nan 8.240 nan 0.000 0.410 1093 I N 2.015 122.658 120.570 0.122 0.000 2.194 1093 I HA -0.205 3.965 4.170 0.000 0.000 0.246 1093 I C 1.964 178.187 176.117 0.177 0.000 1.093 1093 I CA 1.378 62.770 61.300 0.153 0.000 1.355 1093 I CB -0.817 37.244 38.000 0.102 0.000 1.046 1093 I HN 0.287 nan 8.210 nan 0.000 0.413 1094 N N 0.211 118.980 118.700 0.115 0.000 2.084 1094 N HA -0.197 4.543 4.740 0.000 0.000 0.190 1094 N C 1.504 177.070 175.510 0.093 0.000 1.030 1094 N CA 1.336 54.434 53.050 0.081 0.000 0.849 1094 N CB -0.198 38.312 38.487 0.038 0.000 1.012 1094 N HN 0.417 nan 8.380 nan 0.000 0.423 1095 N N 0.047 118.826 118.700 0.132 0.000 2.396 1095 N HA -0.142 4.598 4.740 0.000 0.000 0.180 1095 N C 1.310 176.997 175.510 0.294 0.000 1.028 1095 N CA 0.558 53.729 53.050 0.202 0.000 0.893 1095 N CB -0.137 38.510 38.487 0.267 0.000 0.967 1095 N HN 0.434 nan 8.380 nan 0.000 0.440 1096 Y N 1.696 122.093 120.300 0.161 0.000 2.263 1096 Y HA -0.012 4.538 4.550 0.001 0.000 0.292 1096 Y C 2.053 178.031 175.900 0.131 0.000 1.130 1096 Y CA 1.314 59.510 58.100 0.160 0.000 1.179 1096 Y CB 0.133 38.658 38.460 0.109 0.000 0.998 1096 Y HN -0.140 nan 8.280 nan 0.000 0.532 1097 K N 0.180 120.584 120.400 0.008 0.000 2.211 1097 K HA -0.139 4.181 4.320 0.000 0.000 0.203 1097 K C 2.095 178.644 176.600 -0.084 0.000 1.050 1097 K CA 0.943 57.176 56.287 -0.091 0.000 0.945 1097 K CB -0.009 32.503 32.500 0.020 0.000 0.732 1097 K HN 0.188 nan 8.250 nan 0.000 0.451 1098 K N 1.064 121.472 120.400 0.015 0.000 2.001 1098 K HA -0.076 4.244 4.320 0.000 0.000 0.208 1098 K C 2.117 178.791 176.600 0.123 0.000 1.048 1098 K CA 1.053 57.391 56.287 0.086 0.000 0.932 1098 K CB -0.267 32.313 32.500 0.133 0.000 0.715 1098 K HN 0.149 nan 8.250 nan 0.000 0.437 1099 L N 0.924 122.214 121.223 0.112 0.000 2.043 1099 L HA -0.219 4.121 4.340 0.000 0.000 0.212 1099 L C 2.442 179.263 176.870 -0.082 0.000 1.075 1099 L CA 1.154 55.991 54.840 -0.005 0.000 0.752 1099 L CB -0.623 41.417 42.059 -0.032 0.000 0.891 1099 L HN 0.159 nan 8.230 nan 0.000 0.432 1100 L N -0.485 120.620 121.223 -0.197 0.000 2.265 1100 L HA -0.212 4.129 4.340 0.000 0.000 0.215 1100 L C 1.668 178.491 176.870 -0.079 0.000 1.117 1100 L CA 0.825 55.566 54.840 -0.165 0.000 0.782 1100 L CB -0.402 41.507 42.059 -0.250 0.000 0.914 1100 L HN 0.241 nan 8.230 nan 0.000 0.441 1101 D N -0.774 119.597 120.400 -0.049 0.000 2.354 1101 D HA -0.012 4.628 4.640 0.000 0.000 0.209 1101 D C 0.936 177.234 176.300 -0.003 0.000 1.015 1101 D CA 0.595 54.583 54.000 -0.021 0.000 0.867 1101 D CB 0.115 40.907 40.800 -0.013 0.000 0.933 1101 D HN 0.366 nan 8.370 nan 0.000 0.520 1102 N N -0.347 118.357 118.700 0.006 0.000 2.282 1102 N HA 0.212 4.953 4.740 0.000 0.000 0.240 1102 N C -0.215 175.286 175.510 -0.014 0.000 1.182 1102 N CA -0.158 52.899 53.050 0.010 0.000 0.874 1102 N CB 1.419 39.936 38.487 0.050 0.000 1.126 1102 N HN 0.012 nan 8.380 nan 0.000 0.516 1103 I N 1.925 122.481 120.570 -0.022 0.000 2.533 1103 I HA 0.001 4.171 4.170 0.000 0.000 0.284 1103 I C 0.518 176.623 176.117 -0.020 0.000 1.109 1103 I CA -0.174 61.109 61.300 -0.027 0.000 1.412 1103 I CB 0.511 38.499 38.000 -0.020 0.000 1.396 1103 I HN -0.050 nan 8.210 nan 0.000 0.543 1104 K N 7.968 128.354 120.400 -0.023 0.000 2.530 1104 K HA -0.060 4.261 4.320 0.000 0.000 0.280 1104 K C -1.603 174.989 176.600 -0.014 0.000 1.004 1104 K CA -0.714 55.562 56.287 -0.018 0.000 1.071 1104 K CB 0.239 32.726 32.500 -0.021 0.000 0.876 1104 K HN 0.344 nan 8.250 nan 0.000 0.487 1105 P HA -0.179 nan 4.420 nan 0.000 0.228 1105 P C 1.026 178.320 177.300 -0.010 0.000 1.151 1105 P CA 0.968 64.062 63.100 -0.009 0.000 0.770 1105 P CB 0.241 31.937 31.700 -0.007 0.000 0.786 1106 S N -0.511 115.182 115.700 -0.011 0.000 2.345 1106 S HA -0.086 4.385 4.470 0.000 0.000 0.219 1106 S C 1.081 175.672 174.600 -0.015 0.000 1.031 1106 S CA 0.286 58.479 58.200 -0.012 0.000 0.984 1106 S CB -1.467 61.726 63.200 -0.012 0.000 0.874 1106 S HN -0.003 nan 8.310 nan 0.000 0.451 1107 I N 2.506 123.066 120.570 -0.017 0.000 3.115 1107 I HA -0.103 4.067 4.170 0.000 0.000 0.315 1107 I C 0.932 177.040 176.117 -0.015 0.000 1.211 1107 I CA 0.579 61.868 61.300 -0.019 0.000 1.453 1107 I CB 0.107 38.095 38.000 -0.021 0.000 1.307 1107 I HN 0.365 nan 8.210 nan 0.000 0.568 1108 R N 5.723 126.212 120.500 -0.017 0.000 2.239 1108 R HA 0.427 4.767 4.340 0.000 0.000 0.332 1108 R C -1.320 174.982 176.300 0.004 0.000 0.988 1108 R CA -0.575 55.517 56.100 -0.013 0.000 0.859 1108 R CB 0.866 31.149 30.300 -0.028 0.000 1.148 1108 R HN 0.465 nan 8.270 nan 0.000 0.482 1109 V N 5.407 125.332 119.914 0.019 0.000 2.508 1109 V HA 0.133 4.254 4.120 0.000 0.000 0.281 1109 V C -0.062 176.068 176.094 0.060 0.000 1.041 1109 V CA -0.237 62.091 62.300 0.047 0.000 1.016 1109 V CB 1.399 33.252 31.823 0.050 0.000 0.984 1109 V HN 0.477 nan 8.190 nan 0.000 0.478 1110 V N 6.311 126.283 119.914 0.097 0.000 2.349 1110 V HA 0.327 4.447 4.120 0.000 0.000 0.284 1110 V C -0.099 176.084 176.094 0.148 0.000 1.014 1110 V CA -0.523 61.846 62.300 0.115 0.000 0.826 1110 V CB 1.690 33.618 31.823 0.175 0.000 1.009 1110 V HN 0.609 nan 8.190 nan 0.000 0.431 1111 V N 5.466 125.434 119.914 0.090 0.000 2.465 1111 V HA 0.413 4.534 4.120 0.000 0.000 0.279 1111 V C -0.806 175.279 176.094 -0.014 0.000 1.045 1111 V CA -0.498 61.865 62.300 0.105 0.000 0.938 1111 V CB 1.317 33.210 31.823 0.116 0.000 0.986 1111 V HN 0.731 nan 8.190 nan 0.000 0.467 1112 Y N 2.985 123.285 120.300 0.001 0.000 2.345 1112 Y HA 0.460 5.011 4.550 0.001 0.000 0.331 1112 Y C 0.228 175.986 175.900 -0.237 0.000 0.959 1112 Y CA -0.598 57.367 58.100 -0.225 0.000 1.204 1112 Y CB 1.722 39.930 38.460 -0.421 0.000 1.135 1112 Y HN 0.595 nan 8.280 nan 0.000 0.477 1113 Q N 2.864 122.521 119.800 -0.238 0.000 2.294 1113 Q HA 0.177 4.518 4.340 0.000 0.000 0.257 1113 Q C -0.168 175.665 176.000 -0.278 0.000 0.955 1113 Q CA 0.379 55.967 55.803 -0.359 0.000 0.936 1113 Q CB 0.456 28.590 28.738 -1.007 0.000 1.188 1113 Q HN 0.726 nan 8.270 nan 0.000 0.420 1114 H N 1.819 120.833 119.070 -0.092 0.000 2.639 1114 H HA 0.184 4.740 4.556 0.000 0.000 0.267 1114 H C -0.423 174.826 175.328 -0.132 0.000 0.958 1114 H CA 0.054 56.114 56.048 0.021 0.000 1.221 1114 H CB 0.968 30.728 29.762 -0.003 0.000 1.446 1114 H HN 0.566 nan 8.280 nan 0.000 0.512 1115 D N -0.468 119.850 120.400 -0.138 0.000 2.411 1115 D HA 0.102 4.742 4.640 0.000 0.000 0.251 1115 D C 1.224 177.217 176.300 -0.513 0.000 1.201 1115 D CA -0.060 53.735 54.000 -0.342 0.000 0.996 1115 D CB 1.123 41.834 40.800 -0.148 0.000 1.101 1115 D HN 0.266 nan 8.370 nan 0.000 0.504 1116 H N -0.756 118.146 119.070 -0.279 0.000 2.398 1116 H HA 0.111 4.668 4.556 0.001 0.000 0.279 1116 H C 0.552 175.555 175.328 -0.541 0.000 1.114 1116 H CA 0.187 55.926 56.048 -0.514 0.000 1.609 1116 H CB -0.807 28.335 29.762 -1.032 0.000 1.460 1116 H HN 0.361 nan 8.280 nan 0.000 0.608 1117 S N 2.384 117.724 115.700 -0.601 0.000 2.566 1117 S HA 0.019 4.489 4.470 0.000 0.000 0.280 1117 S C 1.711 176.291 174.600 -0.033 0.000 1.343 1117 S CA 0.177 58.218 58.200 -0.266 0.000 1.036 1117 S CB 0.818 63.880 63.200 -0.229 0.000 0.866 1117 S HN 0.281 nan 8.310 nan 0.000 0.526 1118 V N 0.840 120.791 119.914 0.062 0.000 2.626 1118 V HA -0.080 4.040 4.120 0.000 0.000 0.252 1118 V C 2.056 178.174 176.094 0.040 0.000 1.067 1118 V CA 1.209 63.542 62.300 0.055 0.000 1.081 1118 V CB -1.314 30.540 31.823 0.052 0.000 0.686 1118 V HN 0.858 nan 8.190 nan 0.000 0.468 1119 L N 0.166 121.408 121.223 0.032 0.000 2.131 1119 L HA -0.136 4.205 4.340 0.000 0.000 0.210 1119 L C 2.624 179.516 176.870 0.037 0.000 1.092 1119 L CA 1.790 56.652 54.840 0.036 0.000 0.759 1119 L CB -0.135 41.948 42.059 0.039 0.000 0.903 1119 L HN 0.420 nan 8.230 nan 0.000 0.435 1120 S N -0.487 115.225 115.700 0.019 0.000 2.371 1120 S HA -0.023 4.447 4.470 0.000 0.000 0.221 1120 S C 1.811 176.434 174.600 0.038 0.000 1.036 1120 S CA 0.636 58.850 58.200 0.024 0.000 0.965 1120 S CB -0.065 63.128 63.200 -0.011 0.000 0.845 1120 S HN 0.317 nan 8.310 nan 0.000 0.475 1121 L N 1.128 122.377 121.223 0.044 0.000 2.127 1121 L HA -0.050 4.290 4.340 0.000 0.000 0.211 1121 L C 2.046 178.978 176.870 0.104 0.000 1.089 1121 L CA 1.053 55.945 54.840 0.086 0.000 0.757 1121 L CB -0.656 41.477 42.059 0.123 0.000 0.899 1121 L HN 0.189 nan 8.230 nan 0.000 0.434 1122 R N 0.665 121.212 120.500 0.079 0.000 2.328 1122 R HA 0.029 4.369 4.340 0.000 0.000 0.200 1122 R C 1.317 177.662 176.300 0.074 0.000 0.983 1122 R CA 0.295 56.442 56.100 0.079 0.000 1.062 1122 R CB -0.078 30.256 30.300 0.058 0.000 0.956 1122 R HN 0.433 nan 8.270 nan 0.000 0.479 1123 R N -0.380 120.162 120.500 0.071 0.000 2.472 1123 R HA 0.160 4.500 4.340 0.000 0.000 0.279 1123 R C -0.239 176.099 176.300 0.062 0.000 0.953 1123 R CA -0.124 56.014 56.100 0.063 0.000 1.088 1123 R CB 0.399 30.734 30.300 0.059 0.000 1.197 1123 R HN 0.128 nan 8.270 nan 0.000 0.536 1124 N N 0.305 119.050 118.700 0.076 0.000 2.489 1124 N HA 0.431 5.171 4.740 0.000 0.000 0.284 1124 N C -1.180 174.376 175.510 0.077 0.000 1.158 1124 N CA -0.347 52.742 53.050 0.066 0.000 0.965 1124 N CB 1.378 39.915 38.487 0.084 0.000 1.195 1124 N HN -0.126 nan 8.380 nan 0.000 0.506 1125 L N 0.622 121.875 121.223 0.049 0.000 2.439 1125 L HA 0.478 4.818 4.340 0.000 0.000 0.270 1125 L C 0.641 177.557 176.870 0.077 0.000 0.972 1125 L CA -0.440 54.439 54.840 0.065 0.000 0.836 1125 L CB 1.772 43.861 42.059 0.050 0.000 1.255 1125 L HN 0.901 nan 8.230 nan 0.000 0.404 1126 G N 2.001 110.869 108.800 0.114 0.000 2.175 1126 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 1126 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 1126 G C 0.539 175.519 174.900 0.132 0.000 0.982 1126 G CA 0.362 45.564 45.100 0.170 0.000 0.641 1126 G HN 0.554 nan 8.290 nan 0.000 0.527 1127 L N 1.216 122.500 121.223 0.102 0.000 2.187 1127 L HA 0.133 4.473 4.340 0.000 0.000 0.213 1127 L C 2.303 179.080 176.870 -0.155 0.000 1.100 1127 L CA 3.092 57.990 54.840 0.096 0.000 0.765 1127 L CB -0.237 41.981 42.059 0.265 0.000 0.904 1127 L HN 0.564 nan 8.230 nan 0.000 0.437 1128 E N -0.815 119.174 120.200 -0.351 0.000 2.051 1128 E HA -0.221 4.129 4.350 0.000 0.000 0.189 1128 E C 1.876 178.173 176.600 -0.506 0.000 0.979 1128 E CA 0.998 56.848 56.400 -0.917 0.000 0.803 1128 E CB 0.082 29.244 29.700 -0.897 0.000 0.761 1128 E HN 0.531 nan 8.360 nan 0.000 0.451 1129 E N -0.027 120.029 120.200 -0.239 0.000 2.110 1129 E HA -0.142 4.209 4.350 0.000 0.000 0.193 1129 E C 1.994 178.535 176.600 -0.098 0.000 0.988 1129 E CA 1.775 58.090 56.400 -0.143 0.000 0.804 1129 E CB -0.310 29.345 29.700 -0.075 0.000 0.745 1129 E HN 0.217 nan 8.360 nan 0.000 0.458 1130 T N 0.047 114.579 114.554 -0.036 0.000 2.701 1130 T HA -0.113 4.238 4.350 0.000 0.000 0.263 1130 T C 2.036 176.742 174.700 0.011 0.000 1.040 1130 T CA 1.245 63.368 62.100 0.038 0.000 1.147 1130 T CB -0.406 68.544 68.868 0.137 0.000 0.865 1130 T HN -0.023 nan 8.240 nan 0.000 0.426 1131 V N 1.482 121.365 119.914 -0.051 0.000 2.343 1131 V HA -0.177 3.943 4.120 0.000 0.000 0.247 1131 V C 2.673 178.792 176.094 0.043 0.000 1.051 1131 V CA 1.614 63.929 62.300 0.026 0.000 1.036 1131 V CB -0.581 31.247 31.823 0.007 0.000 0.654 1131 V HN 0.374 nan 8.190 nan 0.000 0.451 1132 R N -0.217 120.247 120.500 -0.059 0.000 2.073 1132 R HA -0.189 4.151 4.340 0.000 0.000 0.234 1132 R C 2.515 178.841 176.300 0.044 0.000 1.134 1132 R CA 1.785 57.907 56.100 0.037 0.000 0.952 1132 R CB -0.390 29.871 30.300 -0.065 0.000 0.850 1132 R HN 0.296 nan 8.270 nan 0.000 0.433 1133 R N 1.421 121.923 120.500 0.004 0.000 2.148 1133 R HA 0.025 4.366 4.340 0.000 0.000 0.227 1133 R C 0.182 176.498 176.300 0.026 0.000 1.103 1133 R CA 1.047 57.151 56.100 0.008 0.000 0.983 1133 R CB -0.454 29.838 30.300 -0.013 0.000 0.874 1133 R HN 0.191 nan 8.270 nan 0.000 0.451 1134 A N 0.432 123.278 122.820 0.044 0.000 2.507 1134 A HA 0.008 4.328 4.320 0.000 0.000 0.235 1134 A C 0.220 177.828 177.584 0.040 0.000 1.070 1134 A CA 0.567 52.636 52.037 0.055 0.000 0.768 1134 A CB 0.156 19.205 19.000 0.081 0.000 1.011 1134 A HN 0.491 nan 8.150 nan 0.000 0.502 1135 D N -0.635 119.781 120.400 0.027 0.000 2.422 1135 D HA 0.195 4.835 4.640 0.000 0.000 0.218 1135 D C -0.217 176.079 176.300 -0.007 0.000 1.047 1135 D CA 0.959 54.963 54.000 0.007 0.000 0.885 1135 D CB 0.667 41.464 40.800 -0.005 0.000 1.035 1135 D HN 0.272 nan 8.370 nan 0.000 0.502 1136 V N 1.633 121.537 119.914 -0.016 0.000 2.789 1136 V HA 0.498 4.618 4.120 0.000 0.000 0.311 1136 V C -0.422 175.630 176.094 -0.070 0.000 1.073 1136 V CA -0.786 61.460 62.300 -0.090 0.000 0.921 1136 V CB 2.919 34.644 31.823 -0.164 0.000 1.009 1136 V HN -0.102 nan 8.190 nan 0.000 0.426 1137 I N 3.330 123.823 120.570 -0.129 0.000 2.569 1137 I HA 0.591 4.762 4.170 0.000 0.000 0.290 1137 I C -1.402 174.579 176.117 -0.227 0.000 1.088 1137 I CA -0.226 61.045 61.300 -0.048 0.000 1.047 1137 I CB 2.182 40.275 38.000 0.155 0.000 1.237 1137 I HN 0.420 nan 8.210 nan 0.000 0.421 1138 F N 3.111 122.929 119.950 -0.220 0.000 2.561 1138 F HA 0.726 5.254 4.527 0.000 0.000 0.321 1138 F C 0.344 176.144 175.800 0.000 0.000 1.065 1138 F CA -0.464 57.454 58.000 -0.136 0.000 0.934 1138 F CB 2.304 40.985 39.000 -0.531 0.000 1.215 1138 F HN 0.480 nan 8.300 nan 0.000 0.471 1139 S N -0.523 115.392 115.700 0.359 0.000 2.625 1139 S HA 0.409 4.879 4.470 0.000 0.000 0.271 1139 S C -0.237 174.381 174.600 0.030 0.000 1.161 1139 S CA -0.755 57.552 58.200 0.179 0.000 0.820 1139 S CB 1.608 64.968 63.200 0.268 0.000 1.137 1139 S HN 0.677 nan 8.310 nan 0.000 0.470 1140 H N 0.282 119.336 119.070 -0.026 0.000 2.448 1140 H HA 0.352 4.908 4.556 0.001 0.000 0.292 1140 H C 0.538 175.849 175.328 -0.027 0.000 1.035 1140 H CA 1.237 57.185 56.048 -0.167 0.000 1.349 1140 H CB 0.408 30.107 29.762 -0.105 0.000 1.425 1140 H HN 0.602 nan 8.280 nan 0.000 0.539 1141 S N -0.126 115.689 115.700 0.192 0.000 2.540 1141 S HA 0.144 4.614 4.470 0.000 0.000 0.275 1141 S C 0.206 174.880 174.600 0.123 0.000 1.123 1141 S CA -0.832 57.453 58.200 0.141 0.000 0.907 1141 S CB 1.672 64.970 63.200 0.164 0.000 1.081 1141 S HN 0.079 nan 8.310 nan 0.000 0.476 1142 D N 2.176 122.616 120.400 0.068 0.000 2.269 1142 D HA -0.007 4.633 4.640 0.000 0.000 0.208 1142 D C 0.451 176.768 176.300 0.029 0.000 0.963 1142 D CA 0.706 54.730 54.000 0.040 0.000 0.864 1142 D CB 0.113 40.918 40.800 0.007 0.000 0.936 1142 D HN 0.476 nan 8.370 nan 0.000 0.505 1143 N N 0.445 119.161 118.700 0.026 0.000 2.214 1143 N HA 0.083 4.823 4.740 0.000 0.000 0.214 1143 N C 0.836 176.348 175.510 0.003 0.000 1.132 1143 N CA -0.054 52.991 53.050 -0.009 0.000 0.856 1143 N CB 1.216 39.674 38.487 -0.049 0.000 1.020 1143 N HN -0.003 nan 8.380 nan 0.000 0.509 1144 G N 0.259 109.126 108.800 0.111 0.000 2.634 1144 G HA2 0.020 3.980 3.960 0.000 0.000 0.255 1144 G HA3 0.020 3.980 3.960 0.000 0.000 0.255 1144 G C 0.447 175.477 174.900 0.217 0.000 1.205 1144 G CA -0.264 44.986 45.100 0.249 0.000 0.884 1144 G HN -0.017 nan 8.290 nan 0.000 0.549 1145 D N -0.491 120.110 120.400 0.335 0.000 2.403 1145 D HA -0.081 4.559 4.640 0.000 0.000 0.227 1145 D C 1.439 177.840 176.300 0.168 0.000 0.995 1145 D CA 0.429 54.554 54.000 0.207 0.000 0.928 1145 D CB 0.050 40.998 40.800 0.246 0.000 0.887 1145 D HN 0.267 nan 8.370 nan 0.000 0.529 1146 F N 1.361 121.343 119.950 0.054 0.000 2.164 1146 F HA 0.011 4.539 4.527 0.001 0.000 0.287 1146 F C 1.735 177.528 175.800 -0.011 0.000 1.086 1146 F CA 0.873 58.880 58.000 0.012 0.000 1.249 1146 F CB -0.267 38.774 39.000 0.069 0.000 1.059 1146 F HN -0.205 nan 8.300 nan 0.000 0.490 1147 N N 0.349 119.056 118.700 0.012 0.000 2.142 1147 N HA -0.134 4.606 4.740 0.000 0.000 0.186 1147 N C 1.629 177.059 175.510 -0.132 0.000 1.023 1147 N CA 1.374 54.358 53.050 -0.110 0.000 0.852 1147 N CB -0.120 38.376 38.487 0.016 0.000 0.998 1147 N HN 0.096 nan 8.380 nan 0.000 0.424 1148 K N 0.002 120.359 120.400 -0.071 0.000 2.137 1148 K HA 0.136 4.456 4.320 0.000 0.000 0.202 1148 K C 1.801 178.333 176.600 -0.113 0.000 1.052 1148 K CA 0.487 56.726 56.287 -0.079 0.000 0.961 1148 K CB -0.368 32.104 32.500 -0.046 0.000 0.741 1148 K HN 0.079 nan 8.250 nan 0.000 0.452 1149 V N 0.993 120.830 119.914 -0.128 0.000 2.465 1149 V HA -0.093 4.028 4.120 0.000 0.000 0.230 1149 V C 2.290 178.199 176.094 -0.307 0.000 1.084 1149 V CA 0.663 62.865 62.300 -0.164 0.000 1.092 1149 V CB -0.563 31.195 31.823 -0.109 0.000 0.730 1149 V HN -0.039 nan 8.190 nan 0.000 0.491 1150 L N -0.432 120.527 121.223 -0.440 0.000 2.012 1150 L HA -0.199 4.141 4.340 0.000 0.000 0.210 1150 L C 2.508 178.761 176.870 -1.028 0.000 1.073 1150 L CA 1.968 56.269 54.840 -0.898 0.000 0.748 1150 L CB -0.826 40.590 42.059 -1.070 0.000 0.891 1150 L HN 0.246 nan 8.230 nan 0.000 0.431 1151 M N -0.703 118.449 119.600 -0.748 0.000 2.144 1151 M HA -0.251 4.229 4.480 0.000 0.000 0.260 1151 M C 2.154 178.374 176.300 -0.133 0.000 1.067 1151 M CA 1.767 56.832 55.300 -0.393 0.000 1.095 1151 M CB -0.877 31.487 32.600 -0.394 0.000 1.365 1151 M HN 0.246 nan 8.290 nan 0.000 0.406 1152 K N -0.808 119.482 120.400 -0.183 0.000 2.361 1152 K HA -0.073 4.247 4.320 0.000 0.000 0.196 1152 K C 1.849 178.394 176.600 -0.093 0.000 1.039 1152 K CA 0.406 56.645 56.287 -0.080 0.000 1.001 1152 K CB 0.119 32.569 32.500 -0.084 0.000 0.795 1152 K HN 0.371 nan 8.250 nan 0.000 0.495 1153 E N 0.341 120.404 120.200 -0.228 0.000 2.015 1153 E HA -0.169 4.181 4.350 0.000 0.000 0.191 1153 E C 1.336 177.876 176.600 -0.100 0.000 0.991 1153 E CA 1.030 57.297 56.400 -0.222 0.000 0.802 1153 E CB 0.074 29.527 29.700 -0.412 0.000 0.759 1153 E HN 0.302 nan 8.360 nan 0.000 0.447 1154 W N -0.255 120.947 121.300 -0.164 0.000 2.363 1154 W HA -0.105 4.555 4.660 0.000 0.000 0.296 1154 W C 0.378 176.661 176.519 -0.394 0.000 1.212 1154 W CA 0.566 57.714 57.345 -0.328 0.000 1.260 1154 W CB -0.592 28.559 29.460 -0.515 0.000 1.131 1154 W HN 0.117 nan 8.180 nan 0.000 0.530 1155 Y N 1.460 121.866 120.300 0.177 0.000 2.805 1155 Y HA 0.287 4.837 4.550 0.000 0.000 0.339 1155 Y C -1.821 174.095 175.900 0.027 0.000 1.012 1155 Y CA -3.483 54.668 58.100 0.085 0.000 1.262 1155 Y CB 0.080 38.580 38.460 0.068 0.000 1.100 1155 Y HN -0.247 nan 8.280 nan 0.000 0.559 1156 P HA 0.001 nan 4.420 nan 0.000 0.248 1156 P C -0.051 177.286 177.300 0.062 0.000 1.550 1156 P CA 0.962 64.106 63.100 0.072 0.000 1.252 1156 P CB 0.665 32.395 31.700 0.051 0.000 1.869 1169 P HA 0.648 nan 4.420 nan 0.000 0.290 1169 P C -0.784 176.426 177.300 -0.150 0.000 1.307 1169 P CA -0.318 62.639 63.100 -0.238 0.000 0.948 1169 P CB 1.587 33.170 31.700 -0.195 0.000 1.312 1170 T N 0.442 114.916 114.554 -0.134 0.000 2.752 1170 T HA 0.202 4.552 4.350 0.000 0.000 0.295 1170 T C 0.261 174.847 174.700 -0.190 0.000 0.923 1170 T CA -0.049 61.907 62.100 -0.240 0.000 1.112 1170 T CB -0.122 68.478 68.868 -0.447 0.000 0.884 1170 T HN 0.076 nan 8.240 nan 0.000 0.525 1171 V N 6.128 125.939 119.914 -0.173 0.000 2.304 1171 V HA 0.247 4.368 4.120 0.000 0.000 0.262 1171 V C -0.188 175.829 176.094 -0.129 0.000 1.061 1171 V CA -0.822 61.456 62.300 -0.038 0.000 0.872 1171 V CB -0.870 30.999 31.823 0.078 0.000 1.077 1171 V HN 0.783 nan 8.190 nan 0.000 0.480 1172 Y N 2.714 122.843 120.300 -0.285 0.000 2.258 1172 Y HA 0.176 4.727 4.550 0.000 0.000 0.345 1172 Y C 1.092 176.913 175.900 -0.131 0.000 1.303 1172 Y CA 0.022 57.952 58.100 -0.283 0.000 1.537 1172 Y CB 0.514 38.662 38.460 -0.519 0.000 1.383 1172 Y HN 0.524 nan 8.280 nan 0.000 0.606 1173 N N 0.479 119.282 118.700 0.173 0.000 2.443 1173 N HA 0.459 5.200 4.740 0.000 0.000 0.293 1173 N C -1.607 174.159 175.510 0.427 0.000 1.159 1173 N CA -0.334 52.850 53.050 0.224 0.000 0.904 1173 N CB 1.506 40.054 38.487 0.102 0.000 1.214 1173 N HN 0.552 nan 8.380 nan 0.000 0.513 1174 F N -0.618 119.417 119.950 0.142 0.000 2.711 1174 F HA 0.446 4.974 4.527 0.001 0.000 0.313 1174 F C -1.880 173.866 175.800 -0.091 0.000 1.141 1174 F CA -0.825 57.219 58.000 0.073 0.000 0.941 1174 F CB 1.166 40.232 39.000 0.111 0.000 1.349 1174 F HN 0.313 nan 8.300 nan 0.000 0.464 1175 Q N 2.299 121.954 119.800 -0.241 0.000 2.356 1175 Q HA 0.409 4.749 4.340 0.000 0.000 0.270 1175 Q C -2.804 173.107 176.000 -0.147 0.000 1.058 1175 Q CA -2.378 53.192 55.803 -0.389 0.000 0.802 1175 Q CB 2.784 31.343 28.738 -0.297 0.000 1.303 1175 Q HN 0.387 nan 8.270 nan 0.000 0.444 1176 P HA 0.113 nan 4.420 nan 0.000 0.271 1176 P C -2.627 174.590 177.300 -0.138 0.000 1.380 1176 P CA -1.223 61.931 63.100 0.089 0.000 0.992 1176 P CB 0.135 31.788 31.700 -0.077 0.000 1.230 1177 P HA 0.372 nan 4.420 nan 0.000 0.274 1177 P C -0.259 177.130 177.300 0.148 0.000 1.246 1177 P CA -0.301 62.653 63.100 -0.244 0.000 0.795 1177 P CB 0.729 31.934 31.700 -0.825 0.000 1.006 1178 M N 0.760 120.453 119.600 0.155 0.000 2.421 1178 M HA 0.266 4.746 4.480 0.000 0.000 0.287 1178 M C -1.124 175.283 176.300 0.178 0.000 1.183 1178 M CA -0.643 54.826 55.300 0.283 0.000 0.916 1178 M CB 2.181 35.003 32.600 0.369 0.000 1.701 1178 M HN 0.171 nan 8.290 nan 0.000 0.470 1179 D N 4.792 125.306 120.400 0.190 0.000 2.545 1179 D HA 0.146 4.786 4.640 0.000 0.000 0.227 1179 D C 1.054 177.458 176.300 0.173 0.000 1.150 1179 D CA 0.183 54.282 54.000 0.165 0.000 1.046 1179 D CB 0.089 40.981 40.800 0.152 0.000 1.098 1179 D HN 0.685 nan 8.370 nan 0.000 0.502 1180 I N 1.709 122.384 120.570 0.174 0.000 2.151 1180 I HA -0.333 3.838 4.170 0.000 0.000 0.243 1180 I C 2.364 178.636 176.117 0.257 0.000 1.080 1180 I CA 0.767 62.186 61.300 0.199 0.000 1.339 1180 I CB 0.003 38.093 38.000 0.149 0.000 1.039 1180 I HN 0.247 nan 8.210 nan 0.000 0.409 1181 V N 0.943 121.012 119.914 0.260 0.000 2.380 1181 V HA -0.347 3.773 4.120 0.000 0.000 0.251 1181 V C 2.482 178.690 176.094 0.191 0.000 1.063 1181 V CA 2.259 64.696 62.300 0.228 0.000 1.055 1181 V CB -0.893 31.022 31.823 0.154 0.000 0.657 1181 V HN 0.469 nan 8.190 nan 0.000 0.455 1182 K N 0.132 120.637 120.400 0.174 0.000 2.062 1182 K HA -0.106 4.215 4.320 0.000 0.000 0.205 1182 K C 2.043 178.776 176.600 0.221 0.000 1.051 1182 K CA 1.393 57.777 56.287 0.161 0.000 0.941 1182 K CB -0.146 32.435 32.500 0.135 0.000 0.719 1182 K HN 0.315 nan 8.250 nan 0.000 0.440 1183 V N 1.720 121.784 119.914 0.249 0.000 2.594 1183 V HA -0.210 3.910 4.120 0.000 0.000 0.253 1183 V C 2.534 178.869 176.094 0.401 0.000 1.069 1183 V CA 1.953 64.436 62.300 0.305 0.000 1.082 1183 V CB -0.620 31.317 31.823 0.190 0.000 0.680 1183 V HN 0.399 nan 8.190 nan 0.000 0.469 1184 R N 1.141 121.867 120.500 0.376 0.000 2.057 1184 R HA -0.115 4.225 4.340 0.000 0.000 0.229 1184 R C 2.227 178.697 176.300 0.283 0.000 1.136 1184 R CA 1.668 58.011 56.100 0.406 0.000 0.952 1184 R CB -0.375 30.107 30.300 0.303 0.000 0.848 1184 R HN 0.617 nan 8.270 nan 0.000 0.430 1185 S N -0.809 114.991 115.700 0.167 0.000 2.805 1185 S HA -0.004 4.466 4.470 0.000 0.000 0.230 1185 S C 0.646 175.314 174.600 0.112 0.000 0.968 1185 S CA 0.870 59.127 58.200 0.096 0.000 0.976 1185 S CB 0.345 63.574 63.200 0.048 0.000 0.787 1185 S HN 0.358 nan 8.310 nan 0.000 0.533 1186 T N -0.828 113.838 114.554 0.187 0.000 3.051 1186 T HA 0.258 4.608 4.350 0.000 0.000 0.254 1186 T C 0.099 174.745 174.700 -0.090 0.000 0.916 1186 T CA -0.095 62.043 62.100 0.063 0.000 0.894 1186 T CB 0.099 69.048 68.868 0.135 0.000 1.251 1186 T HN 0.489 nan 8.240 nan 0.000 0.517 1187 Y N -0.752 119.637 120.300 0.149 0.000 2.499 1187 Y HA 0.398 4.948 4.550 0.000 0.000 0.253 1187 Y C 0.469 176.456 175.900 0.146 0.000 1.105 1187 Y CA -1.819 56.355 58.100 0.123 0.000 1.240 1187 Y CB 0.502 39.023 38.460 0.102 0.000 1.289 1187 Y HN 0.240 nan 8.280 nan 0.000 0.534 1188 W N 3.846 125.232 121.300 0.143 0.000 2.193 1188 W HA 0.174 4.834 4.660 0.000 0.000 0.338 1188 W C -0.367 176.175 176.519 0.039 0.000 1.310 1188 W CA 0.820 58.207 57.345 0.070 0.000 1.243 1188 W CB 0.749 30.211 29.460 0.004 0.000 1.165 1188 W HN -0.139 nan 8.180 nan 0.000 0.566 1189 K N 3.022 123.312 120.400 -0.182 0.000 2.378 1189 K HA 0.228 4.548 4.320 0.000 0.000 0.244 1189 K C -0.819 175.758 176.600 -0.037 0.000 1.039 1189 K CA -0.833 55.411 56.287 -0.072 0.000 0.863 1189 K CB 0.940 33.367 32.500 -0.120 0.000 1.326 1189 K HN 0.394 nan 8.250 nan 0.000 0.460 1190 D N 1.327 121.740 120.400 0.021 0.000 2.249 1190 D HA 0.021 4.661 4.640 0.000 0.000 0.246 1190 D C 1.019 177.319 176.300 -0.000 0.000 1.114 1190 D CA -0.146 53.885 54.000 0.052 0.000 0.854 1190 D CB 1.866 42.694 40.800 0.048 0.000 1.132 1190 D HN 0.179 nan 8.370 nan 0.000 0.461 1191 V N 4.159 124.088 119.914 0.026 0.000 2.527 1191 V HA -0.305 3.815 4.120 0.000 0.000 0.255 1191 V C 2.029 178.079 176.094 -0.073 0.000 1.081 1191 V CA 2.905 65.195 62.300 -0.016 0.000 1.092 1191 V CB -0.440 31.416 31.823 0.054 0.000 0.673 1191 V HN 0.687 nan 8.190 nan 0.000 0.470 1192 S N -0.386 115.294 115.700 -0.034 0.000 2.469 1192 S HA -0.127 4.343 4.470 0.000 0.000 0.238 1192 S C 1.240 175.811 174.600 -0.049 0.000 0.998 1192 S CA 1.377 59.554 58.200 -0.038 0.000 0.957 1192 S CB -0.385 62.806 63.200 -0.014 0.000 0.764 1192 S HN 0.864 nan 8.310 nan 0.000 0.514 1193 E N 0.630 120.797 120.200 -0.054 0.000 2.609 1193 E HA 0.382 4.732 4.350 0.000 0.000 0.208 1193 E C -0.807 175.747 176.600 -0.078 0.000 1.013 1193 E CA -0.113 56.254 56.400 -0.054 0.000 1.093 1193 E CB 0.322 30.000 29.700 -0.037 0.000 1.129 1193 E HN 0.551 nan 8.360 nan 0.000 0.450 1194 I N 2.026 122.526 120.570 -0.116 0.000 2.466 1194 I HA 0.110 4.280 4.170 0.000 0.000 0.279 1194 I C 0.015 176.046 176.117 -0.143 0.000 1.033 1194 I CA -0.873 60.341 61.300 -0.144 0.000 1.123 1194 I CB 1.024 38.899 38.000 -0.208 0.000 1.237 1194 I HN 0.021 nan 8.210 nan 0.000 0.460 1195 N N 7.681 126.335 118.700 -0.076 0.000 2.380 1195 N HA -0.030 4.711 4.740 0.000 0.000 0.292 1195 N C 1.033 176.534 175.510 -0.016 0.000 1.302 1195 N CA 0.201 53.229 53.050 -0.035 0.000 1.007 1195 N CB 0.649 39.137 38.487 0.000 0.000 1.408 1195 N HN 0.552 nan 8.380 nan 0.000 0.487 1196 M N 1.673 121.250 119.600 -0.039 0.000 2.706 1196 M HA -0.109 4.371 4.480 0.000 0.000 0.253 1196 M C 0.619 177.064 176.300 0.241 0.000 1.063 1196 M CA 0.670 56.002 55.300 0.053 0.000 1.067 1196 M CB -0.539 32.072 32.600 0.019 0.000 1.423 1196 M HN 0.422 nan 8.290 nan 0.000 0.530 1197 N N 0.135 118.933 118.700 0.163 0.000 2.299 1197 N HA 0.106 4.846 4.740 0.000 0.000 0.187 1197 N C 0.153 175.793 175.510 0.216 0.000 1.099 1197 N CA 0.228 53.393 53.050 0.192 0.000 0.867 1197 N CB 1.121 39.684 38.487 0.126 0.000 0.974 1197 N HN 0.228 nan 8.380 nan 0.000 0.477 1198 I N 2.104 122.796 120.570 0.204 0.000 2.297 1198 I HA 0.136 4.306 4.170 0.000 0.000 0.291 1198 I C -0.279 176.021 176.117 0.306 0.000 1.033 1198 I CA -0.420 60.998 61.300 0.196 0.000 1.253 1198 I CB 0.152 38.219 38.000 0.112 0.000 1.396 1198 I HN -0.166 nan 8.210 nan 0.000 0.476 1199 N N 6.554 125.458 118.700 0.340 0.000 2.439 1199 N HA 0.363 5.103 4.740 0.000 0.000 0.249 1199 N C -0.224 175.505 175.510 0.365 0.000 1.003 1199 N CA -0.518 52.845 53.050 0.521 0.000 0.942 1199 N CB 1.306 40.083 38.487 0.484 0.000 1.115 1199 N HN 0.385 nan 8.380 nan 0.000 0.505 1200 R N 2.319 123.080 120.500 0.436 0.000 2.360 1200 R HA 0.282 4.623 4.340 0.000 0.000 0.318 1200 R C -1.525 175.025 176.300 0.417 0.000 0.950 1200 R CA -0.698 55.580 56.100 0.297 0.000 0.837 1200 R CB 1.097 31.489 30.300 0.154 0.000 1.165 1200 R HN 0.611 nan 8.270 nan 0.000 0.458 1201 W N 7.422 128.775 121.300 0.087 0.000 2.551 1201 W HA 0.540 5.200 4.660 0.000 0.000 0.330 1201 W C -0.897 175.609 176.519 -0.021 0.000 1.063 1201 W CA -0.738 56.647 57.345 0.066 0.000 1.222 1201 W CB 0.879 30.310 29.460 -0.049 0.000 1.349 1201 W HN 0.476 nan 8.180 nan 0.000 0.536 1202 I N 4.554 124.890 120.570 -0.390 0.000 2.647 1202 I HA 1.010 5.180 4.170 0.000 0.000 0.295 1202 I C 0.035 175.504 176.117 -1.081 0.000 1.078 1202 I CA -0.682 60.342 61.300 -0.459 0.000 1.048 1202 I CB 1.784 39.612 38.000 -0.286 0.000 1.239 1202 I HN 0.757 nan 8.210 nan 0.000 0.421 1203 G N 5.050 113.444 108.800 -0.676 0.000 2.512 1203 G HA2 0.404 4.364 3.960 0.000 0.000 0.181 1203 G HA3 0.404 4.364 3.960 0.000 0.000 0.181 1203 G C -1.690 173.168 174.900 -0.070 0.000 1.173 1203 G CA -0.712 44.048 45.100 -0.567 0.000 0.988 1203 G HN 1.025 nan 8.290 nan 0.000 0.485 1204 R N -1.187 119.319 120.500 0.011 0.000 2.739 1204 R HA 0.616 4.956 4.340 0.000 0.000 0.271 1204 R C -0.773 175.558 176.300 0.051 0.000 1.010 1204 R CA -0.461 55.677 56.100 0.064 0.000 0.897 1204 R CB 0.918 31.201 30.300 -0.028 0.000 1.236 1204 R HN 0.378 nan 8.270 nan 0.000 0.466 1205 T N 1.760 116.283 114.554 -0.052 0.000 4.678 1205 T HA 0.053 4.404 4.350 0.000 0.000 0.230 1205 T C -0.450 174.231 174.700 -0.032 0.000 0.757 1205 T CA 0.564 62.511 62.100 -0.255 0.000 0.966 1205 T CB -0.808 67.958 68.868 -0.171 0.000 1.424 1205 T HN 0.451 nan 8.240 nan 0.000 0.886 1206 T N 1.077 115.690 114.554 0.099 0.000 2.840 1206 T HA 0.256 4.606 4.350 0.000 0.000 0.287 1206 T C 1.613 176.347 174.700 0.056 0.000 0.991 1206 T CA -0.676 61.439 62.100 0.024 0.000 0.964 1206 T CB 1.797 70.499 68.868 -0.277 0.000 0.954 1206 T HN 0.384 nan 8.240 nan 0.000 0.438 1207 T N 2.102 116.678 114.554 0.037 0.000 2.684 1207 T HA -0.181 4.170 4.350 0.000 0.000 0.267 1207 T C 1.687 176.245 174.700 -0.236 0.000 1.032 1207 T CA 2.081 64.025 62.100 -0.260 0.000 1.155 1207 T CB -0.383 68.415 68.868 -0.118 0.000 0.857 1207 T HN 0.843 nan 8.240 nan 0.000 0.457 1208 W N 0.346 121.571 121.300 -0.124 0.000 3.077 1208 W HA 0.275 4.936 4.660 0.001 0.000 0.245 1208 W C 1.156 177.581 176.519 -0.157 0.000 1.316 1208 W CA -0.029 57.222 57.345 -0.155 0.000 1.537 1208 W CB -0.494 28.900 29.460 -0.110 0.000 1.131 1208 W HN 0.183 nan 8.180 nan 0.000 0.695 1209 K N 1.073 121.169 120.400 -0.507 0.000 2.366 1209 K HA 0.057 4.377 4.320 0.000 0.000 0.198 1209 K C 1.477 178.032 176.600 -0.075 0.000 1.044 1209 K CA 1.038 57.083 56.287 -0.404 0.000 0.973 1209 K CB -0.632 31.669 32.500 -0.331 0.000 0.767 1209 K HN 0.321 nan 8.250 nan 0.000 0.475 1210 G N 2.347 111.051 108.800 -0.160 0.000 2.303 1210 G HA2 -0.251 3.710 3.960 0.000 0.000 0.260 1210 G HA3 -0.251 3.710 3.960 0.000 0.000 0.260 1210 G C 0.420 175.269 174.900 -0.085 0.000 1.106 1210 G CA 0.330 45.303 45.100 -0.212 0.000 0.900 1210 G HN 0.378 nan 8.290 nan 0.000 0.495 1211 F N -2.558 117.270 119.950 -0.203 0.000 2.416 1211 F HA 0.270 4.797 4.527 0.000 0.000 0.296 1211 F C 2.178 177.654 175.800 -0.540 0.000 1.099 1211 F CA 0.443 57.984 58.000 -0.764 0.000 1.427 1211 F CB -0.399 38.031 39.000 -0.951 0.000 1.079 1211 F HN 0.287 nan 8.300 nan 0.000 0.536 1212 Y N 0.982 120.881 120.300 -0.669 0.000 2.145 1212 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 1212 Y C 2.550 178.441 175.900 -0.016 0.000 1.145 1212 Y CA 0.967 58.960 58.100 -0.178 0.000 1.148 1212 Y CB -0.246 38.049 38.460 -0.275 0.000 0.981 1212 Y HN 0.116 nan 8.280 nan 0.000 0.507 1213 Q N -0.580 119.285 119.800 0.108 0.000 2.170 1213 Q HA -0.236 4.105 4.340 0.000 0.000 0.203 1213 Q C 2.130 178.257 176.000 0.211 0.000 0.976 1213 Q CA 1.583 57.523 55.803 0.227 0.000 0.858 1213 Q CB -0.301 28.600 28.738 0.272 0.000 0.907 1213 Q HN 0.423 nan 8.270 nan 0.000 0.433 1214 M N -0.840 118.715 119.600 -0.076 0.000 2.086 1214 M HA -0.094 4.386 4.480 0.000 0.000 0.261 1214 M C 1.097 177.419 176.300 0.037 0.000 1.067 1214 M CA 1.478 56.682 55.300 -0.161 0.000 1.116 1214 M CB -0.295 31.879 32.600 -0.710 0.000 1.348 1214 M HN 0.147 nan 8.290 nan 0.000 0.407 1215 F N 0.613 120.591 119.950 0.047 0.000 2.095 1215 F HA -0.236 4.292 4.527 0.000 0.000 0.298 1215 F C 2.372 178.275 175.800 0.172 0.000 1.104 1215 F CA 1.817 59.882 58.000 0.108 0.000 1.232 1215 F CB -1.507 37.558 39.000 0.108 0.000 0.987 1215 F HN 0.232 nan 8.300 nan 0.000 0.475 1216 D N -0.297 120.333 120.400 0.383 0.000 2.108 1216 D HA -0.272 4.368 4.640 0.000 0.000 0.190 1216 D C 2.141 178.660 176.300 0.366 0.000 0.995 1216 D CA 1.241 55.429 54.000 0.314 0.000 0.834 1216 D CB -0.711 40.287 40.800 0.330 0.000 0.967 1216 D HN 0.177 nan 8.370 nan 0.000 0.446 1217 F N 0.411 120.557 119.950 0.327 0.000 2.411 1217 F HA -0.185 4.342 4.527 0.001 0.000 0.299 1217 F C 2.138 178.110 175.800 0.287 0.000 1.077 1217 F CA 1.514 59.739 58.000 0.376 0.000 1.439 1217 F CB -0.180 39.095 39.000 0.458 0.000 1.085 1217 F HN 0.232 nan 8.300 nan 0.000 0.564 1218 H N -0.827 118.299 119.070 0.094 0.000 2.439 1218 H HA -0.014 4.542 4.556 0.001 0.000 0.299 1218 H C 2.093 177.377 175.328 -0.074 0.000 1.033 1218 H CA 0.988 57.016 56.048 -0.034 0.000 1.348 1218 H CB -0.024 29.782 29.762 0.075 0.000 1.449 1218 H HN 0.418 nan 8.280 nan 0.000 0.544 1219 E N 0.711 120.874 120.200 -0.062 0.000 2.347 1219 E HA -0.092 4.259 4.350 0.000 0.000 0.196 1219 E C 1.483 177.937 176.600 -0.243 0.000 1.008 1219 E CA 0.619 56.919 56.400 -0.167 0.000 0.852 1219 E CB 0.336 30.014 29.700 -0.037 0.000 0.783 1219 E HN 0.413 nan 8.360 nan 0.000 0.505 1220 K N -1.389 118.847 120.400 -0.272 0.000 2.350 1220 K HA 0.108 4.429 4.320 0.000 0.000 0.196 1220 K C 0.977 177.003 176.600 -0.958 0.000 1.084 1220 K CA 0.368 56.334 56.287 -0.535 0.000 0.967 1220 K CB 0.420 32.638 32.500 -0.470 0.000 0.950 1220 K HN 0.065 nan 8.250 nan 0.000 0.512 1221 F N -0.238 119.351 119.950 -0.602 0.000 2.421 1221 F HA 0.177 4.704 4.527 0.000 0.000 0.270 1221 F C 1.771 176.924 175.800 -1.079 0.000 0.894 1221 F CA -0.307 57.080 58.000 -1.022 0.000 1.128 1221 F CB -0.140 37.976 39.000 -1.474 0.000 1.011 1221 F HN -0.225 nan 8.300 nan 0.000 0.788 1222 L N 0.722 121.549 121.223 -0.660 0.000 1.976 1222 L HA -0.211 4.129 4.340 0.000 0.000 0.209 1222 L C 2.493 179.252 176.870 -0.185 0.000 1.071 1222 L CA 1.807 56.466 54.840 -0.302 0.000 0.746 1222 L CB -0.525 41.540 42.059 0.010 0.000 0.890 1222 L HN 0.115 nan 8.230 nan 0.000 0.432 1223 K N 0.245 120.401 120.400 -0.406 0.000 2.026 1223 K HA -0.145 4.176 4.320 0.000 0.000 0.208 1223 K C -0.739 175.729 176.600 -0.221 0.000 1.048 1223 K CA 1.294 57.348 56.287 -0.389 0.000 0.929 1223 K CB -0.764 31.306 32.500 -0.717 0.000 0.713 1223 K HN 0.151 nan 8.250 nan 0.000 0.439 1224 P HA -0.068 nan 4.420 nan 0.000 0.236 1224 P C -0.423 176.821 177.300 -0.093 0.000 1.172 1224 P CA 0.938 63.929 63.100 -0.182 0.000 0.759 1224 P CB 0.238 31.790 31.700 -0.246 0.000 0.843 1225 A N -1.431 121.357 122.820 -0.053 0.000 2.571 1225 A HA 0.567 4.887 4.320 0.000 0.000 0.274 1225 A C 1.477 179.113 177.584 0.087 0.000 1.196 1225 A CA 0.348 52.433 52.037 0.081 0.000 0.957 1225 A CB -0.564 18.601 19.000 0.275 0.000 1.150 1225 A HN 0.173 nan 8.150 nan 0.000 0.539 1226 G N 0.079 108.905 108.800 0.043 0.000 2.148 1226 G HA2 -0.244 3.717 3.960 0.000 0.000 0.254 1226 G HA3 -0.244 3.717 3.960 0.000 0.000 0.254 1226 G C 0.170 175.126 174.900 0.093 0.000 0.981 1226 G CA 0.549 45.684 45.100 0.058 0.000 0.670 1226 G HN 0.408 nan 8.290 nan 0.000 0.528 1227 K N 0.267 120.737 120.400 0.117 0.000 2.090 1227 K HA 0.663 4.983 4.320 0.000 0.000 0.250 1227 K C 0.079 176.796 176.600 0.194 0.000 1.004 1227 K CA -0.343 56.045 56.287 0.168 0.000 0.919 1227 K CB 1.481 34.108 32.500 0.212 0.000 1.045 1227 K HN 0.125 nan 8.250 nan 0.000 0.471 1228 S N -0.117 115.698 115.700 0.192 0.000 2.503 1228 S HA 0.460 4.930 4.470 0.000 0.000 0.301 1228 S C -1.070 173.604 174.600 0.123 0.000 1.087 1228 S CA -0.500 57.803 58.200 0.171 0.000 1.042 1228 S CB 0.967 64.236 63.200 0.114 0.000 1.043 1228 S HN 0.430 nan 8.310 nan 0.000 0.489 1229 T N 3.281 117.823 114.554 -0.020 0.000 2.812 1229 T HA 0.520 4.870 4.350 0.000 0.000 0.282 1229 T C -1.019 173.612 174.700 -0.115 0.000 0.990 1229 T CA -0.423 61.580 62.100 -0.162 0.000 0.960 1229 T CB 1.231 69.720 68.868 -0.632 0.000 0.948 1229 T HN 0.371 nan 8.240 nan 0.000 0.438 1230 V N 5.085 124.983 119.914 -0.027 0.000 2.409 1230 V HA 0.451 4.571 4.120 0.000 0.000 0.291 1230 V C -0.236 175.872 176.094 0.024 0.000 1.020 1230 V CA -0.704 61.590 62.300 -0.011 0.000 0.848 1230 V CB 1.465 33.284 31.823 -0.006 0.000 0.990 1230 V HN 0.884 nan 8.190 nan 0.000 0.430 1231 M N 4.625 124.223 119.600 -0.003 0.000 2.055 1231 M HA 0.455 4.935 4.480 0.000 0.000 0.346 1231 M C -0.221 176.161 176.300 0.137 0.000 1.074 1231 M CA -0.148 55.176 55.300 0.040 0.000 1.009 1231 M CB 1.014 33.420 32.600 -0.324 0.000 1.423 1231 M HN 0.580 nan 8.290 nan 0.000 0.410 1232 E N 1.302 121.647 120.200 0.242 0.000 2.249 1232 E HA 0.489 4.839 4.350 0.000 0.000 0.280 1232 E C 0.778 177.560 176.600 0.303 0.000 1.016 1232 E CA -0.083 56.394 56.400 0.130 0.000 0.830 1232 E CB 1.470 31.061 29.700 -0.182 0.000 1.081 1232 E HN 0.972 nan 8.360 nan 0.000 0.395 1233 G N 2.919 111.923 108.800 0.340 0.000 2.148 1233 G HA2 -0.236 3.725 3.960 0.000 0.000 0.203 1233 G HA3 -0.236 3.725 3.960 0.000 0.000 0.203 1233 G C 0.109 175.140 174.900 0.219 0.000 0.993 1233 G CA -0.549 44.763 45.100 0.353 0.000 0.661 1233 G HN 0.458 nan 8.290 nan 0.000 0.518 1234 L N 2.632 123.967 121.223 0.187 0.000 2.356 1234 L HA 0.280 4.620 4.340 0.000 0.000 0.282 1234 L C 1.277 178.289 176.870 0.236 0.000 1.132 1234 L CA -0.631 54.302 54.840 0.155 0.000 0.923 1234 L CB 0.341 42.460 42.059 0.099 0.000 1.278 1234 L HN 0.487 nan 8.230 nan 0.000 0.436 1235 E N 4.645 124.943 120.200 0.164 0.000 2.438 1235 E HA -0.001 4.349 4.350 0.000 0.000 0.261 1235 E C -0.345 176.360 176.600 0.176 0.000 1.103 1235 E CA -0.365 56.128 56.400 0.155 0.000 0.959 1235 E CB 0.760 30.511 29.700 0.085 0.000 0.958 1235 E HN 0.412 nan 8.360 nan 0.000 0.447 1236 R N 0.969 121.513 120.500 0.074 0.000 2.570 1236 R HA 0.222 4.562 4.340 0.000 0.000 0.277 1236 R C -0.043 176.226 176.300 -0.051 0.000 1.039 1236 R CA 0.529 56.535 56.100 -0.156 0.000 1.065 1236 R CB 0.428 30.605 30.300 -0.204 0.000 0.964 1236 R HN 0.738 nan 8.270 nan 0.000 0.428 1237 S N 1.366 117.052 115.700 -0.024 0.000 2.578 1237 S HA 0.271 4.741 4.470 0.000 0.000 0.272 1237 S C -2.364 172.315 174.600 0.131 0.000 1.145 1237 S CA -1.203 57.042 58.200 0.075 0.000 0.835 1237 S CB 1.958 65.226 63.200 0.113 0.000 1.104 1237 S HN 0.422 nan 8.310 nan 0.000 0.458 1238 P HA -0.037 nan 4.420 nan 0.000 0.221 1238 P C 1.444 178.833 177.300 0.149 0.000 1.145 1238 P CA 1.567 64.727 63.100 0.101 0.000 0.795 1238 P CB -0.393 31.348 31.700 0.069 0.000 0.775 1239 A N -1.076 121.836 122.820 0.153 0.000 2.131 1239 A HA -0.160 4.160 4.320 0.000 0.000 0.220 1239 A C 1.873 179.526 177.584 0.115 0.000 1.158 1239 A CA 1.054 53.164 52.037 0.123 0.000 0.665 1239 A CB -1.576 17.464 19.000 0.067 0.000 0.795 1239 A HN 0.090 nan 8.150 nan 0.000 0.460 1240 F N -0.473 119.476 119.950 -0.002 0.000 2.149 1240 F HA -0.005 4.523 4.527 0.000 0.000 0.294 1240 F C 2.061 177.901 175.800 0.067 0.000 1.095 1240 F CA 0.938 58.941 58.000 0.005 0.000 1.276 1240 F CB -0.417 38.541 39.000 -0.069 0.000 1.023 1240 F HN 0.101 nan 8.300 nan 0.000 0.480 1241 I N 0.116 120.829 120.570 0.238 0.000 2.141 1241 I HA -0.497 3.674 4.170 0.000 0.000 0.243 1241 I C 2.596 178.802 176.117 0.148 0.000 1.035 1241 I CA 1.634 63.027 61.300 0.155 0.000 1.302 1241 I CB -0.858 37.208 38.000 0.111 0.000 1.006 1241 I HN 0.184 nan 8.210 nan 0.000 0.413 1242 A N 0.857 123.772 122.820 0.158 0.000 1.834 1242 A HA -0.236 4.084 4.320 0.000 0.000 0.216 1242 A C 2.264 179.954 177.584 0.176 0.000 1.203 1242 A CA 2.063 54.203 52.037 0.171 0.000 0.621 1242 A CB -1.062 18.080 19.000 0.235 0.000 0.841 1242 A HN 0.415 nan 8.150 nan 0.000 0.446 1243 I N -0.441 120.257 120.570 0.214 0.000 2.121 1243 I HA -0.408 3.762 4.170 0.000 0.000 0.243 1243 I C 2.573 178.765 176.117 0.126 0.000 1.047 1243 I CA 2.353 63.753 61.300 0.167 0.000 1.308 1243 I CB -0.455 37.517 38.000 -0.045 0.000 1.015 1243 I HN 0.476 nan 8.210 nan 0.000 0.410 1244 K N 1.024 121.542 120.400 0.197 0.000 1.974 1244 K HA -0.238 4.082 4.320 0.000 0.000 0.226 1244 K C 1.482 178.128 176.600 0.076 0.000 1.039 1244 K CA 1.889 58.285 56.287 0.182 0.000 1.022 1244 K CB -0.232 32.381 32.500 0.189 0.000 0.746 1244 K HN 0.177 nan 8.250 nan 0.000 0.445 1245 E N 0.245 120.483 120.200 0.064 0.000 2.322 1245 E HA -0.084 4.266 4.350 0.000 0.000 0.195 1245 E C 0.519 177.132 176.600 0.022 0.000 1.198 1245 E CA 0.016 56.434 56.400 0.031 0.000 1.132 1245 E CB 0.291 30.009 29.700 0.029 0.000 1.213 1245 E HN 0.101 nan 8.360 nan 0.000 0.450 1246 K N -0.311 120.100 120.400 0.018 0.000 2.361 1246 K HA 0.109 4.429 4.320 0.000 0.000 0.194 1246 K C 0.277 176.852 176.600 -0.042 0.000 1.032 1246 K CA 0.668 56.948 56.287 -0.012 0.000 1.048 1246 K CB 0.828 33.317 32.500 -0.018 0.000 0.842 1246 K HN 0.145 nan 8.250 nan 0.000 0.526 1247 G N 1.416 110.196 108.800 -0.033 0.000 2.851 1247 G HA2 -0.148 3.813 3.960 0.000 0.000 0.272 1247 G HA3 -0.148 3.813 3.960 0.000 0.000 0.272 1247 G C -0.558 174.296 174.900 -0.076 0.000 1.100 1247 G CA 0.015 45.086 45.100 -0.049 0.000 1.197 1247 G HN 0.172 nan 8.290 nan 0.000 0.561 1248 I N 2.292 122.813 120.570 -0.082 0.000 2.627 1248 I HA 0.336 4.507 4.170 0.000 0.000 0.288 1248 I C -2.275 173.777 176.117 -0.109 0.000 1.202 1248 I CA -1.965 59.250 61.300 -0.142 0.000 1.050 1248 I CB 3.123 40.948 38.000 -0.293 0.000 1.264 1248 I HN 0.158 nan 8.210 nan 0.000 0.429 1249 P HA 0.476 nan 4.420 nan 0.000 0.288 1249 P C -1.757 175.545 177.300 0.003 0.000 1.267 1249 P CA -0.126 62.900 63.100 -0.124 0.000 0.815 1249 P CB 1.287 32.947 31.700 -0.066 0.000 0.989 1250 Y N -2.331 117.986 120.300 0.029 0.000 2.732 1250 Y HA 0.527 5.077 4.550 0.000 0.000 0.342 1250 Y C -1.596 174.402 175.900 0.163 0.000 1.203 1250 Y CA -1.175 57.000 58.100 0.126 0.000 1.092 1250 Y CB 0.794 39.351 38.460 0.161 0.000 1.345 1250 Y HN 0.284 nan 8.280 nan 0.000 0.458 1251 E N 1.472 121.970 120.200 0.497 0.000 2.216 1251 E HA 0.241 4.591 4.350 0.000 0.000 0.260 1251 E C -2.041 174.823 176.600 0.440 0.000 0.880 1251 E CA -0.911 55.703 56.400 0.357 0.000 0.765 1251 E CB 2.415 32.287 29.700 0.285 0.000 1.174 1251 E HN 0.654 nan 8.360 nan 0.000 0.417 1252 Y N 2.321 122.697 120.300 0.125 0.000 2.304 1252 Y HA 0.235 4.785 4.550 0.000 0.000 0.328 1252 Y C -1.000 174.740 175.900 -0.267 0.000 1.123 1252 Y CA 0.103 58.248 58.100 0.074 0.000 1.218 1252 Y CB 0.599 39.107 38.460 0.081 0.000 1.207 1252 Y HN 0.415 nan 8.280 nan 0.000 0.495 1253 Y N 2.323 122.552 120.300 -0.118 0.000 2.406 1253 Y HA 0.512 5.063 4.550 0.000 0.000 0.340 1253 Y C 0.513 176.364 175.900 -0.083 0.000 0.975 1253 Y CA -1.258 56.821 58.100 -0.035 0.000 1.056 1253 Y CB 1.695 40.137 38.460 -0.030 0.000 1.210 1253 Y HN 0.742 nan 8.280 nan 0.000 0.448 1254 G N 0.671 109.556 108.800 0.141 0.000 2.539 1254 G HA2 0.024 3.984 3.960 0.000 0.000 0.258 1254 G HA3 0.024 3.984 3.960 0.000 0.000 0.258 1254 G C 0.541 175.500 174.900 0.098 0.000 1.202 1254 G CA -0.525 44.639 45.100 0.106 0.000 0.851 1254 G HN 0.778 nan 8.290 nan 0.000 0.556 1255 N N -0.389 118.355 118.700 0.073 0.000 2.635 1255 N HA -0.064 4.676 4.740 0.000 0.000 0.191 1255 N C 2.015 177.565 175.510 0.066 0.000 1.155 1255 N CA 0.590 53.681 53.050 0.068 0.000 0.927 1255 N CB 0.060 38.585 38.487 0.062 0.000 0.976 1255 N HN 0.532 nan 8.380 nan 0.000 0.448 1256 R N -0.479 120.064 120.500 0.072 0.000 2.223 1256 R HA 0.180 4.520 4.340 0.000 0.000 0.198 1256 R C 0.628 176.977 176.300 0.081 0.000 0.984 1256 R CA 0.627 56.766 56.100 0.065 0.000 1.018 1256 R CB 0.307 30.640 30.300 0.055 0.000 0.945 1256 R HN 0.353 nan 8.270 nan 0.000 0.479 1257 E N 0.494 120.766 120.200 0.120 0.000 2.419 1257 E HA 0.041 4.391 4.350 0.000 0.000 0.190 1257 E C 1.082 177.789 176.600 0.179 0.000 1.040 1257 E CA -0.160 56.346 56.400 0.178 0.000 0.900 1257 E CB 0.305 30.160 29.700 0.258 0.000 1.054 1257 E HN 0.275 nan 8.360 nan 0.000 0.462 1258 I N 2.378 122.998 120.570 0.084 0.000 2.530 1258 I HA -0.245 3.925 4.170 0.000 0.000 0.257 1258 I C 1.477 177.564 176.117 -0.051 0.000 1.179 1258 I CA 1.402 62.698 61.300 -0.008 0.000 1.440 1258 I CB 0.164 38.161 38.000 -0.004 0.000 1.087 1258 I HN 0.136 nan 8.210 nan 0.000 0.440 1259 D N -0.139 120.263 120.400 0.004 0.000 2.340 1259 D HA -0.103 4.537 4.640 0.000 0.000 0.220 1259 D C 1.135 177.442 176.300 0.011 0.000 1.039 1259 D CA 0.267 54.266 54.000 -0.002 0.000 0.866 1259 D CB -0.062 40.749 40.800 0.017 0.000 0.913 1259 D HN 0.259 nan 8.370 nan 0.000 0.523 1260 K N 0.198 120.626 120.400 0.047 0.000 2.399 1260 K HA 0.263 4.584 4.320 0.000 0.000 0.204 1260 K C 0.648 177.313 176.600 0.107 0.000 1.023 1260 K CA -0.320 56.046 56.287 0.132 0.000 1.127 1260 K CB 0.665 33.312 32.500 0.245 0.000 0.856 1260 K HN 0.259 nan 8.250 nan 0.000 0.514 1261 M N 0.810 120.237 119.600 -0.288 0.000 2.243 1261 M HA 0.068 4.549 4.480 0.000 0.000 0.341 1261 M C 0.438 176.646 176.300 -0.154 0.000 1.130 1261 M CA 0.284 55.215 55.300 -0.617 0.000 1.162 1261 M CB 0.414 32.588 32.600 -0.710 0.000 1.497 1261 M HN 0.011 nan 8.290 nan 0.000 0.456 1262 N N 3.217 121.895 118.700 -0.036 0.000 2.767 1262 N HA 0.219 4.959 4.740 0.000 0.000 0.238 1262 N C -0.438 175.083 175.510 0.018 0.000 1.083 1262 N CA -0.286 52.785 53.050 0.034 0.000 0.964 1262 N CB 0.396 38.941 38.487 0.097 0.000 1.252 1262 N HN 0.632 nan 8.380 nan 0.000 0.512 1263 L N 2.530 123.751 121.223 -0.004 0.000 2.855 1263 L HA 0.251 4.591 4.340 0.000 0.000 0.245 1263 L C 0.461 177.353 176.870 0.037 0.000 1.276 1263 L CA -0.279 54.567 54.840 0.011 0.000 1.118 1263 L CB -0.543 41.513 42.059 -0.006 0.000 1.444 1263 L HN 0.430 nan 8.230 nan 0.000 0.440 1264 A N -0.374 122.476 122.820 0.049 0.000 2.350 1264 A HA 0.802 5.122 4.320 0.000 0.000 0.318 1264 A C -2.512 175.113 177.584 0.069 0.000 1.132 1264 A CA -1.673 50.396 52.037 0.053 0.000 0.811 1264 A CB 0.918 19.944 19.000 0.044 0.000 1.313 1264 A HN -0.013 nan 8.150 nan 0.000 0.454 1265 P HA 0.083 nan 4.420 nan 0.000 0.270 1265 P C -0.063 177.271 177.300 0.055 0.000 1.227 1265 P CA 0.581 63.719 63.100 0.063 0.000 0.788 1265 P CB 0.185 31.913 31.700 0.047 0.000 0.926 1266 N N -0.264 118.461 118.700 0.041 0.000 2.714 1266 N HA -0.205 4.536 4.740 0.000 0.000 0.252 1266 N C -1.017 174.522 175.510 0.048 0.000 1.014 1266 N CA 0.894 53.957 53.050 0.021 0.000 0.735 1266 N CB -0.873 37.619 38.487 0.008 0.000 0.924 1266 N HN 0.261 nan 8.380 nan 0.000 0.540 1267 Q N -0.247 119.611 119.800 0.096 0.000 2.356 1267 Q HA 0.523 4.863 4.340 0.000 0.000 0.270 1267 Q C -2.221 173.914 176.000 0.225 0.000 1.058 1267 Q CA -1.540 54.341 55.803 0.129 0.000 0.802 1267 Q CB 1.910 30.724 28.738 0.126 0.000 1.303 1267 Q HN 0.201 nan 8.270 nan 0.000 0.444 1268 P HA 0.094 nan 4.420 nan 0.000 0.288 1268 P C -0.703 176.785 177.300 0.314 0.000 1.291 1268 P CA -0.368 62.923 63.100 0.318 0.000 0.766 1268 P CB 0.415 32.226 31.700 0.184 0.000 1.242 1269 A N 0.727 123.720 122.820 0.287 0.000 2.515 1269 A HA 0.065 4.385 4.320 0.000 0.000 0.263 1269 A C 0.408 178.141 177.584 0.249 0.000 1.096 1269 A CA 0.062 52.198 52.037 0.165 0.000 0.769 1269 A CB -0.768 18.464 19.000 0.386 0.000 1.040 1269 A HN 0.294 nan 8.150 nan 0.000 0.505 1270 Q N 2.502 122.390 119.800 0.146 0.000 2.337 1270 Q HA 0.332 4.672 4.340 0.000 0.000 0.255 1270 Q C 0.249 176.345 176.000 0.160 0.000 0.997 1270 Q CA 0.021 55.943 55.803 0.199 0.000 0.925 1270 Q CB 0.578 29.326 28.738 0.015 0.000 1.212 1270 Q HN 0.619 nan 8.270 nan 0.000 0.436 1271 I N 2.094 122.830 120.570 0.278 0.000 2.934 1271 I HA 0.445 4.615 4.170 0.000 0.000 0.315 1271 I C -0.008 176.106 176.117 -0.006 0.000 0.997 1271 I CA -1.020 60.345 61.300 0.109 0.000 1.184 1271 I CB 0.898 38.978 38.000 0.133 0.000 1.400 1271 I HN 0.371 nan 8.210 nan 0.000 0.549 1272 L N 2.965 124.091 121.223 -0.162 0.000 2.661 1272 L HA 0.235 4.575 4.340 0.000 0.000 0.263 1272 L C 0.507 177.275 176.870 -0.170 0.000 0.956 1272 L CA -0.294 54.451 54.840 -0.158 0.000 0.918 1272 L CB 0.900 42.940 42.059 -0.031 0.000 1.280 1272 L HN 0.664 nan 8.230 nan 0.000 0.416 1273 D N 2.288 122.496 120.400 -0.320 0.000 2.117 1273 D HA -0.079 4.562 4.640 0.000 0.000 0.197 1273 D C 0.171 176.512 176.300 0.069 0.000 0.987 1273 D CA 0.991 54.953 54.000 -0.064 0.000 0.829 1273 D CB 0.200 41.065 40.800 0.109 0.000 0.961 1273 D HN 0.395 nan 8.370 nan 0.000 0.460 1274 C N -0.984 118.360 119.300 0.075 0.000 3.173 1274 C HA 0.685 5.145 4.460 0.000 0.000 0.310 1274 C C -1.313 173.752 174.990 0.125 0.000 1.306 1274 C CA -0.927 58.129 59.018 0.062 0.000 1.426 1274 C CB 1.386 29.130 27.740 0.006 0.000 1.800 1274 C HN 0.498 nan 8.230 nan 0.000 0.470 1275 Y N 0.129 120.418 120.300 -0.018 0.000 2.655 1275 Y HA 0.848 5.398 4.550 0.001 0.000 0.336 1275 Y C -1.156 174.709 175.900 -0.059 0.000 1.154 1275 Y CA -1.543 56.538 58.100 -0.031 0.000 1.055 1275 Y CB 0.464 38.904 38.460 -0.033 0.000 1.295 1275 Y HN 0.370 nan 8.280 nan 0.000 0.465 1276 I N 2.921 123.580 120.570 0.148 0.000 2.331 1276 I HA 0.171 4.341 4.170 0.000 0.000 0.292 1276 I C 1.200 177.387 176.117 0.116 0.000 0.998 1276 I CA -0.277 61.038 61.300 0.025 0.000 1.267 1276 I CB 0.828 38.855 38.000 0.045 0.000 1.386 1276 I HN 1.034 nan 8.210 nan 0.000 0.476 1277 N N 3.581 122.225 118.700 -0.093 0.000 2.027 1277 N HA -0.280 4.461 4.740 0.000 0.000 0.200 1277 N C 1.717 177.249 175.510 0.037 0.000 1.042 1277 N CA 2.622 55.653 53.050 -0.032 0.000 0.871 1277 N CB 0.370 38.716 38.487 -0.236 0.000 1.063 1277 N HN 0.748 nan 8.380 nan 0.000 0.438 1278 S N 0.642 116.375 115.700 0.057 0.000 2.365 1278 S HA -0.176 4.294 4.470 0.000 0.000 0.225 1278 S C 1.658 176.389 174.600 0.219 0.000 1.039 1278 S CA 1.230 59.543 58.200 0.189 0.000 1.033 1278 S CB -0.696 62.650 63.200 0.244 0.000 0.887 1278 S HN 0.432 nan 8.310 nan 0.000 0.447 1279 E N 0.740 121.029 120.200 0.148 0.000 2.085 1279 E HA -0.157 4.194 4.350 0.000 0.000 0.194 1279 E C 2.168 178.816 176.600 0.080 0.000 0.994 1279 E CA 1.281 57.754 56.400 0.122 0.000 0.801 1279 E CB -0.287 29.471 29.700 0.095 0.000 0.743 1279 E HN 0.445 nan 8.360 nan 0.000 0.453 1280 M N 1.149 120.774 119.600 0.042 0.000 2.059 1280 M HA -0.165 4.315 4.480 0.000 0.000 0.259 1280 M C 2.299 178.543 176.300 -0.093 0.000 1.072 1280 M CA 1.495 56.724 55.300 -0.118 0.000 1.117 1280 M CB -0.591 31.805 32.600 -0.340 0.000 1.320 1280 M HN 0.121 nan 8.290 nan 0.000 0.408 1281 L N 0.261 121.406 121.223 -0.130 0.000 2.064 1281 L HA -0.279 4.061 4.340 0.000 0.000 0.216 1281 L C 2.455 179.323 176.870 -0.004 0.000 1.077 1281 L CA 2.104 56.784 54.840 -0.268 0.000 0.766 1281 L CB -1.198 40.302 42.059 -0.932 0.000 0.890 1281 L HN 0.384 nan 8.230 nan 0.000 0.435 1282 E N 0.820 121.167 120.200 0.246 0.000 2.017 1282 E HA -0.215 4.135 4.350 0.000 0.000 0.193 1282 E C 2.242 178.906 176.600 0.106 0.000 0.997 1282 E CA 1.509 58.088 56.400 0.299 0.000 0.804 1282 E CB -0.167 29.670 29.700 0.227 0.000 0.757 1282 E HN 0.198 nan 8.360 nan 0.000 0.448 1283 R N -0.701 119.826 120.500 0.044 0.000 2.103 1283 R HA -0.200 4.141 4.340 0.000 0.000 0.242 1283 R C 2.457 178.746 176.300 -0.018 0.000 1.142 1283 R CA 1.942 58.040 56.100 -0.003 0.000 0.960 1283 R CB -0.477 29.801 30.300 -0.037 0.000 0.858 1283 R HN 0.316 nan 8.270 nan 0.000 0.439 1284 M N 0.900 120.478 119.600 -0.037 0.000 2.086 1284 M HA -0.162 4.318 4.480 0.000 0.000 0.261 1284 M C 2.188 178.457 176.300 -0.051 0.000 1.067 1284 M CA 2.196 57.467 55.300 -0.049 0.000 1.116 1284 M CB -0.345 32.211 32.600 -0.074 0.000 1.348 1284 M HN 0.129 nan 8.290 nan 0.000 0.407 1285 S N -0.522 115.160 115.700 -0.031 0.000 2.420 1285 S HA -0.197 4.273 4.470 0.000 0.000 0.237 1285 S C 1.574 176.118 174.600 -0.093 0.000 1.023 1285 S CA 1.529 59.691 58.200 -0.063 0.000 0.991 1285 S CB -0.857 62.366 63.200 0.040 0.000 0.792 1285 S HN 0.678 nan 8.310 nan 0.000 0.488 1286 K N 1.049 121.418 120.400 -0.053 0.000 2.437 1286 K HA 0.330 4.650 4.320 0.000 0.000 0.205 1286 K C -0.338 176.228 176.600 -0.057 0.000 1.026 1286 K CA -0.142 56.110 56.287 -0.059 0.000 1.153 1286 K CB 0.628 33.109 32.500 -0.032 0.000 0.863 1286 K HN 0.187 nan 8.250 nan 0.000 0.502 1287 S N -0.217 115.449 115.700 -0.058 0.000 2.578 1287 S HA 0.273 4.744 4.470 0.000 0.000 0.283 1287 S C 1.208 175.755 174.600 -0.087 0.000 1.195 1287 S CA -0.738 57.443 58.200 -0.032 0.000 1.050 1287 S CB 1.712 64.916 63.200 0.006 0.000 1.012 1287 S HN 0.404 nan 8.310 nan 0.000 0.511 1288 G N 0.778 109.537 108.800 -0.069 0.000 2.396 1288 G HA2 0.132 4.093 3.960 0.000 0.000 0.214 1288 G HA3 0.132 4.093 3.960 0.000 0.000 0.214 1288 G C -0.212 174.193 174.900 -0.825 0.000 1.166 1288 G CA 0.549 45.441 45.100 -0.346 0.000 0.793 1288 G HN 0.540 nan 8.290 nan 0.000 0.533 1289 F N -0.106 119.917 119.950 0.120 0.000 2.730 1289 F HA 0.536 5.063 4.527 0.000 0.000 0.335 1289 F C 0.352 176.126 175.800 -0.044 0.000 1.212 1289 F CA -1.307 56.687 58.000 -0.010 0.000 1.016 1289 F CB 1.487 40.468 39.000 -0.031 0.000 1.290 1289 F HN 0.133 nan 8.300 nan 0.000 0.495 1290 G N 1.885 110.671 108.800 -0.024 0.000 2.395 1290 G HA2 0.494 4.454 3.960 0.000 0.000 0.283 1290 G HA3 0.494 4.454 3.960 0.000 0.000 0.283 1290 G C -1.643 173.216 174.900 -0.068 0.000 1.178 1290 G CA -0.328 44.806 45.100 0.056 0.000 0.837 1290 G HN 0.544 nan 8.290 nan 0.000 0.518 1291 Y N 0.628 121.004 120.300 0.126 0.000 2.350 1291 Y HA 0.445 4.996 4.550 0.000 0.000 0.338 1291 Y C 0.273 176.139 175.900 -0.056 0.000 0.961 1291 Y CA -0.897 57.275 58.100 0.120 0.000 1.100 1291 Y CB 2.476 41.080 38.460 0.241 0.000 1.179 1291 Y HN 0.315 nan 8.280 nan 0.000 0.454 1292 Q N 4.990 124.902 119.800 0.186 0.000 2.397 1292 Q HA 0.366 4.706 4.340 0.000 0.000 0.260 1292 Q C -1.314 174.783 176.000 0.161 0.000 1.002 1292 Q CA -0.320 55.461 55.803 -0.037 0.000 0.716 1292 Q CB 1.288 30.069 28.738 0.072 0.000 1.258 1292 Q HN 0.963 nan 8.270 nan 0.000 0.477 1293 L N 1.837 123.072 121.223 0.021 0.000 3.108 1293 L HA 0.345 4.686 4.340 0.000 0.000 0.251 1293 L C 0.372 177.169 176.870 -0.123 0.000 1.315 1293 L CA -0.395 54.501 54.840 0.094 0.000 1.048 1293 L CB 0.648 42.717 42.059 0.018 0.000 1.432 1293 L HN 0.276 nan 8.230 nan 0.000 0.543 1294 S N 1.986 117.663 115.700 -0.039 0.000 2.525 1294 S HA 0.066 4.536 4.470 0.000 0.000 0.285 1294 S C 0.792 175.337 174.600 -0.091 0.000 1.283 1294 S CA -0.060 58.139 58.200 -0.000 0.000 1.072 1294 S CB 0.240 63.547 63.200 0.179 0.000 0.867 1294 S HN 0.463 nan 8.310 nan 0.000 0.492 1295 K N 3.620 123.858 120.400 -0.271 0.000 2.805 1295 K HA 0.336 4.656 4.320 0.000 0.000 0.227 1295 K C -0.425 176.162 176.600 -0.021 0.000 1.207 1295 K CA -0.414 55.621 56.287 -0.420 0.000 1.153 1295 K CB 0.009 32.016 32.500 -0.821 0.000 1.688 1295 K HN 0.413 nan 8.250 nan 0.000 0.467 1296 L N 1.791 123.036 121.223 0.036 0.000 2.483 1296 L HA 0.027 4.367 4.340 0.000 0.000 0.276 1296 L C 0.701 177.567 176.870 -0.008 0.000 1.213 1296 L CA -0.192 54.599 54.840 -0.082 0.000 0.843 1296 L CB 0.401 42.336 42.059 -0.207 0.000 1.107 1296 L HN 0.616 nan 8.230 nan 0.000 0.487 1297 N N 2.574 121.276 118.700 0.004 0.000 2.458 1297 N HA -0.102 4.638 4.740 0.000 0.000 0.258 1297 N C 0.595 176.066 175.510 -0.065 0.000 1.219 1297 N CA 0.409 53.456 53.050 -0.005 0.000 0.902 1297 N CB 1.132 39.614 38.487 -0.008 0.000 1.076 1297 N HN 0.637 nan 8.380 nan 0.000 0.455 1298 Q N 3.640 123.393 119.800 -0.079 0.000 2.234 1298 Q HA -0.206 4.135 4.340 0.000 0.000 0.206 1298 Q C 1.504 177.418 176.000 -0.144 0.000 0.980 1298 Q CA 1.557 57.311 55.803 -0.081 0.000 0.869 1298 Q CB 0.062 28.766 28.738 -0.058 0.000 0.912 1298 Q HN 0.741 nan 8.270 nan 0.000 0.436 1299 K N -0.882 119.344 120.400 -0.290 0.000 2.152 1299 K HA -0.190 4.130 4.320 0.000 0.000 0.206 1299 K C 0.830 177.257 176.600 -0.288 0.000 1.048 1299 K CA 1.548 57.619 56.287 -0.360 0.000 0.933 1299 K CB -0.309 31.841 32.500 -0.583 0.000 0.721 1299 K HN 0.309 nan 8.250 nan 0.000 0.447 1300 Y N 1.406 121.655 120.300 -0.086 0.000 2.482 1300 Y HA 0.314 4.864 4.550 0.000 0.000 0.270 1300 Y C 0.778 176.610 175.900 -0.114 0.000 1.152 1300 Y CA -0.324 57.714 58.100 -0.104 0.000 1.292 1300 Y CB 0.148 38.445 38.460 -0.271 0.000 1.070 1300 Y HN -0.101 nan 8.280 nan 0.000 0.528 1301 L N -0.018 121.218 121.223 0.022 0.000 2.331 1301 L HA 0.416 4.757 4.340 0.000 0.000 0.275 1301 L C 0.596 177.477 176.870 0.019 0.000 1.022 1301 L CA -0.144 54.699 54.840 0.005 0.000 0.812 1301 L CB 2.163 44.218 42.059 -0.007 0.000 1.257 1301 L HN 0.040 nan 8.230 nan 0.000 0.435 1302 Q N 0.539 120.357 119.800 0.029 0.000 2.024 1302 Q HA 0.235 4.576 4.340 0.000 0.000 0.155 1302 Q C 0.951 176.980 176.000 0.048 0.000 0.584 1302 Q CA -0.165 55.657 55.803 0.031 0.000 0.855 1302 Q CB 0.796 29.553 28.738 0.032 0.000 1.073 1302 Q HN 0.588 nan 8.270 nan 0.000 0.313 1303 R N -0.500 120.029 120.500 0.048 0.000 2.556 1303 R HA 0.384 4.724 4.340 0.000 0.000 0.276 1303 R C -0.528 175.828 176.300 0.093 0.000 0.931 1303 R CA 0.114 56.277 56.100 0.104 0.000 1.061 1303 R CB 1.587 31.906 30.300 0.032 0.000 1.432 1303 R HN -0.027 nan 8.270 nan 0.000 0.547 1304 S N 1.924 117.638 115.700 0.025 0.000 2.422 1304 S HA 0.292 4.763 4.470 0.000 0.000 0.283 1304 S C -0.078 174.534 174.600 0.021 0.000 1.163 1304 S CA -0.158 58.038 58.200 -0.006 0.000 1.054 1304 S CB 0.714 63.945 63.200 0.053 0.000 0.967 1304 S HN 0.144 nan 8.310 nan 0.000 0.499 1305 L N 3.025 124.269 121.223 0.035 0.000 2.399 1305 L HA 0.394 4.735 4.340 0.000 0.000 0.265 1305 L C 0.768 177.668 176.870 0.050 0.000 1.089 1305 L CA -0.638 54.267 54.840 0.108 0.000 0.802 1305 L CB 0.904 42.984 42.059 0.035 0.000 1.180 1305 L HN 0.561 nan 8.230 nan 0.000 0.454 1306 E N 0.374 120.651 120.200 0.129 0.000 2.314 1306 E HA 0.060 4.410 4.350 0.000 0.000 0.262 1306 E C 0.038 176.548 176.600 -0.151 0.000 1.093 1306 E CA -0.280 56.044 56.400 -0.128 0.000 0.908 1306 E CB 0.779 30.349 29.700 -0.218 0.000 1.091 1306 E HN 0.396 nan 8.360 nan 0.000 0.425 1307 Y N 0.582 120.893 120.300 0.019 0.000 2.207 1307 Y HA -0.246 4.305 4.550 0.000 0.000 0.287 1307 Y C 2.753 178.661 175.900 0.014 0.000 1.156 1307 Y CA 1.716 59.843 58.100 0.046 0.000 1.182 1307 Y CB -0.210 38.300 38.460 0.084 0.000 0.979 1307 Y HN 0.603 nan 8.280 nan 0.000 0.521 1308 T N -3.625 110.969 114.554 0.068 0.000 3.051 1308 T HA -0.151 4.200 4.350 0.000 0.000 0.269 1308 T C 1.199 175.896 174.700 -0.004 0.000 1.127 1308 T CA 1.505 63.603 62.100 -0.004 0.000 1.107 1308 T CB -0.534 68.262 68.868 -0.120 0.000 0.898 1308 T HN 0.509 nan 8.240 nan 0.000 0.517 1309 H N 0.515 119.550 119.070 -0.060 0.000 2.355 1309 H HA 0.288 4.845 4.556 0.000 0.000 0.303 1309 H C 2.174 177.540 175.328 0.063 0.000 1.061 1309 H CA 0.975 56.901 56.048 -0.203 0.000 1.368 1309 H CB -0.017 29.419 29.762 -0.543 0.000 1.412 1309 H HN 0.178 nan 8.280 nan 0.000 0.523 1310 L N 0.607 121.941 121.223 0.185 0.000 2.079 1310 L HA -0.182 4.158 4.340 0.000 0.000 0.210 1310 L C 1.977 178.966 176.870 0.199 0.000 1.081 1310 L CA 1.408 56.358 54.840 0.183 0.000 0.752 1310 L CB -0.403 41.753 42.059 0.162 0.000 0.896 1310 L HN 0.424 nan 8.230 nan 0.000 0.433 1311 E N 0.220 120.528 120.200 0.181 0.000 2.106 1311 E HA -0.157 4.193 4.350 0.000 0.000 0.192 1311 E C 2.326 178.997 176.600 0.117 0.000 0.984 1311 E CA 0.737 57.214 56.400 0.128 0.000 0.806 1311 E CB -0.038 29.711 29.700 0.082 0.000 0.750 1311 E HN 0.421 nan 8.360 nan 0.000 0.458 1312 L N 0.258 121.572 121.223 0.153 0.000 1.943 1312 L HA -0.155 4.185 4.340 0.000 0.000 0.215 1312 L C 2.648 179.595 176.870 0.128 0.000 1.074 1312 L CA 1.523 56.436 54.840 0.121 0.000 0.759 1312 L CB -1.001 41.169 42.059 0.185 0.000 0.888 1312 L HN 0.256 nan 8.230 nan 0.000 0.433 1313 G N -0.771 108.153 108.800 0.207 0.000 2.462 1313 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 1313 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 1313 G C 1.687 176.820 174.900 0.389 0.000 1.121 1313 G CA 0.855 46.101 45.100 0.243 0.000 0.758 1313 G HN 0.505 nan 8.290 nan 0.000 0.559 1314 A N 0.248 123.261 122.820 0.322 0.000 1.969 1314 A HA -0.040 4.280 4.320 0.000 0.000 0.218 1314 A C 2.340 180.228 177.584 0.505 0.000 1.169 1314 A CA 1.726 54.013 52.037 0.418 0.000 0.635 1314 A CB -0.705 18.451 19.000 0.260 0.000 0.810 1314 A HN 0.942 nan 8.150 nan 0.000 0.445 1315 C N -2.695 116.763 119.300 0.264 0.000 2.884 1315 C HA 0.590 5.050 4.460 0.000 0.000 0.287 1315 C C 1.308 176.152 174.990 -0.243 0.000 1.310 1315 C CA -0.374 58.735 59.018 0.152 0.000 1.725 1315 C CB -0.982 26.779 27.740 0.035 0.000 2.060 1315 C HN 1.717 nan 8.230 nan 0.000 0.618 1316 G N 1.100 109.598 108.800 -0.503 0.000 2.470 1316 G HA2 0.076 4.037 3.960 0.000 0.000 0.286 1316 G HA3 0.076 4.037 3.960 0.000 0.000 0.286 1316 G C -0.276 174.274 174.900 -0.584 0.000 1.115 1316 G CA 0.492 44.866 45.100 -1.209 0.000 1.122 1316 G HN 1.128 nan 8.290 nan 0.000 0.522 1317 T N -0.086 114.250 114.554 -0.362 0.000 2.883 1317 T HA 0.602 4.952 4.350 0.000 0.000 0.301 1317 T C -0.064 174.429 174.700 -0.345 0.000 1.158 1317 T CA -0.864 61.057 62.100 -0.298 0.000 1.007 1317 T CB 0.953 69.707 68.868 -0.189 0.000 1.186 1317 T HN 0.478 nan 8.240 nan 0.000 0.499 1318 I N 4.511 124.822 120.570 -0.432 0.000 2.421 1318 I HA 0.295 4.465 4.170 0.000 0.000 0.291 1318 I C -2.107 173.839 176.117 -0.285 0.000 1.089 1318 I CA -2.718 58.374 61.300 -0.347 0.000 1.354 1318 I CB 0.380 38.255 38.000 -0.207 0.000 1.413 1318 I HN 0.450 nan 8.210 nan 0.000 0.513 1319 P HA 0.097 nan 4.420 nan 0.000 0.268 1319 P C -0.463 176.366 177.300 -0.785 0.000 1.205 1319 P CA 0.030 62.733 63.100 -0.661 0.000 0.771 1319 P CB 0.702 31.857 31.700 -0.910 0.000 0.858 1320 V N 4.733 124.201 119.914 -0.744 0.000 2.380 1320 V HA 0.280 4.400 4.120 0.000 0.000 0.268 1320 V C -0.421 175.567 176.094 -0.177 0.000 1.008 1320 V CA -0.332 61.677 62.300 -0.485 0.000 0.823 1320 V CB -0.504 31.020 31.823 -0.499 0.000 1.053 1320 V HN 0.339 nan 8.190 nan 0.000 0.446 1321 F N 0.367 120.278 119.950 -0.066 0.000 2.375 1321 F HA 0.439 4.966 4.527 0.001 0.000 0.317 1321 F C 0.536 176.631 175.800 0.491 0.000 1.124 1321 F CA -1.865 56.240 58.000 0.174 0.000 1.050 1321 F CB 0.577 39.608 39.000 0.051 0.000 1.314 1321 F HN 0.379 nan 8.300 nan 0.000 0.511 1322 W N 3.327 124.984 121.300 0.596 0.000 2.304 1322 W HA 0.094 4.755 4.660 0.000 0.000 0.313 1322 W C 1.274 178.140 176.519 0.579 0.000 1.323 1322 W CA -0.511 57.132 57.345 0.496 0.000 1.223 1322 W CB 0.939 30.596 29.460 0.329 0.000 1.237 1322 W HN 0.684 nan 8.180 nan 0.000 0.535 1323 K N 2.799 123.293 120.400 0.157 0.000 2.020 1323 K HA -0.273 4.048 4.320 0.000 0.000 0.212 1323 K C 2.213 178.645 176.600 -0.280 0.000 1.050 1323 K CA 2.278 58.511 56.287 -0.089 0.000 0.929 1323 K CB -0.438 31.928 32.500 -0.222 0.000 0.714 1323 K HN 0.505 nan 8.250 nan 0.000 0.443 1324 S N -0.207 115.313 115.700 -0.300 0.000 2.369 1324 S HA -0.209 4.262 4.470 0.000 0.000 0.225 1324 S C 1.889 176.523 174.600 0.057 0.000 1.043 1324 S CA 2.457 60.627 58.200 -0.050 0.000 1.074 1324 S CB -0.814 62.510 63.200 0.205 0.000 0.962 1324 S HN 0.564 nan 8.310 nan 0.000 0.433 1325 T N 0.894 115.629 114.554 0.303 0.000 2.653 1325 T HA -0.102 4.249 4.350 0.000 0.000 0.268 1325 T C 1.824 176.541 174.700 0.028 0.000 1.035 1325 T CA 1.585 63.818 62.100 0.222 0.000 1.154 1325 T CB -1.209 67.880 68.868 0.368 0.000 0.862 1325 T HN 0.632 nan 8.240 nan 0.000 0.441 1326 G N 0.790 109.485 108.800 -0.175 0.000 2.448 1326 G HA2 -0.180 3.781 3.960 0.000 0.000 0.219 1326 G HA3 -0.180 3.781 3.960 0.000 0.000 0.219 1326 G C 1.435 176.055 174.900 -0.467 0.000 1.127 1326 G CA 0.693 45.433 45.100 -0.599 0.000 0.766 1326 G HN 0.537 nan 8.290 nan 0.000 0.552 1327 E N 0.238 120.197 120.200 -0.402 0.000 2.112 1327 E HA -0.034 4.317 4.350 0.000 0.000 0.190 1327 E C 1.935 178.457 176.600 -0.129 0.000 0.979 1327 E CA 0.642 56.885 56.400 -0.261 0.000 0.814 1327 E CB -0.087 29.478 29.700 -0.225 0.000 0.762 1327 E HN 0.539 nan 8.360 nan 0.000 0.460 1328 N N 0.070 118.720 118.700 -0.083 0.000 2.398 1328 N HA 0.080 4.820 4.740 0.000 0.000 0.188 1328 N C -0.272 175.228 175.510 -0.017 0.000 1.122 1328 N CA -0.098 52.931 53.050 -0.036 0.000 0.866 1328 N CB 0.468 38.949 38.487 -0.009 0.000 0.970 1328 N HN -0.006 nan 8.380 nan 0.000 0.462 1329 L N 1.072 122.283 121.223 -0.021 0.000 2.334 1329 L HA 0.396 4.737 4.340 0.000 0.000 0.276 1329 L C -0.182 176.699 176.870 0.018 0.000 1.014 1329 L CA -0.707 54.135 54.840 0.005 0.000 0.815 1329 L CB 1.830 43.890 42.059 0.003 0.000 1.268 1329 L HN -0.128 nan 8.230 nan 0.000 0.428 1330 K N 2.440 122.870 120.400 0.050 0.000 2.206 1330 K HA 0.338 4.658 4.320 0.000 0.000 0.264 1330 K C -0.532 176.153 176.600 0.142 0.000 0.967 1330 K CA -0.799 55.544 56.287 0.094 0.000 0.844 1330 K CB 1.709 34.258 32.500 0.082 0.000 1.099 1330 K HN 0.203 nan 8.250 nan 0.000 0.441 1331 F N 2.848 122.771 119.950 -0.045 0.000 2.650 1331 F HA -0.093 4.434 4.527 0.001 0.000 0.355 1331 F C 1.688 177.545 175.800 0.096 0.000 1.163 1331 F CA 0.267 58.212 58.000 -0.090 0.000 1.374 1331 F CB 0.530 39.501 39.000 -0.048 0.000 1.065 1331 F HN 0.559 nan 8.300 nan 0.000 0.616 1332 R N 2.295 122.637 120.500 -0.264 0.000 2.148 1332 R HA -0.003 4.338 4.340 0.000 0.000 0.223 1332 R C 1.170 177.150 176.300 -0.533 0.000 1.088 1332 R CA 1.278 57.143 56.100 -0.392 0.000 0.985 1332 R CB -0.013 29.982 30.300 -0.508 0.000 0.880 1332 R HN 0.607 nan 8.270 nan 0.000 0.451 1333 V N 1.163 120.553 119.914 -0.872 0.000 2.465 1333 V HA -0.139 3.981 4.120 0.000 0.000 0.230 1333 V C 1.470 177.493 176.094 -0.117 0.000 1.084 1333 V CA 1.715 63.746 62.300 -0.448 0.000 1.092 1333 V CB -0.355 31.223 31.823 -0.407 0.000 0.730 1333 V HN 0.454 nan 8.190 nan 0.000 0.491 1334 D N -0.152 120.305 120.400 0.095 0.000 2.371 1334 D HA -0.102 4.539 4.640 0.000 0.000 0.221 1334 D C 1.021 177.408 176.300 0.144 0.000 0.986 1334 D CA 0.871 54.968 54.000 0.162 0.000 0.899 1334 D CB -0.663 40.295 40.800 0.263 0.000 0.902 1334 D HN 0.530 nan 8.370 nan 0.000 0.530 1335 N N -0.724 118.063 118.700 0.145 0.000 2.776 1335 N HA -0.194 4.546 4.740 0.000 0.000 0.249 1335 N C -0.849 174.758 175.510 0.161 0.000 1.111 1335 N CA 1.210 54.333 53.050 0.122 0.000 0.711 1335 N CB -1.667 36.855 38.487 0.060 0.000 1.065 1335 N HN 0.552 nan 8.380 nan 0.000 0.556 1336 T N -3.244 111.471 114.554 0.268 0.000 2.927 1336 T HA 0.700 5.050 4.350 0.000 0.000 0.281 1336 T C -2.502 172.334 174.700 0.227 0.000 0.998 1336 T CA -1.774 60.464 62.100 0.229 0.000 1.019 1336 T CB 1.877 70.904 68.868 0.264 0.000 1.061 1336 T HN -0.093 nan 8.240 nan 0.000 0.518 1337 P HA 0.126 nan 4.420 nan 0.000 0.269 1337 P C 0.780 178.167 177.300 0.145 0.000 1.211 1337 P CA -0.239 62.907 63.100 0.076 0.000 0.781 1337 P CB 0.403 32.100 31.700 -0.006 0.000 0.877 1338 L N 0.931 122.201 121.223 0.079 0.000 2.049 1338 L HA -0.103 4.237 4.340 0.000 0.000 0.203 1338 L C 2.446 179.403 176.870 0.144 0.000 1.074 1338 L CA 1.997 56.958 54.840 0.202 0.000 0.749 1338 L CB -1.579 40.651 42.059 0.284 0.000 0.907 1338 L HN 0.466 nan 8.230 nan 0.000 0.439 1339 T N -2.356 112.085 114.554 -0.188 0.000 2.802 1339 T HA -0.168 4.183 4.350 0.000 0.000 0.269 1339 T C 1.321 175.962 174.700 -0.098 0.000 1.062 1339 T CA 1.161 63.009 62.100 -0.420 0.000 1.133 1339 T CB -0.720 67.669 68.868 -0.797 0.000 0.852 1339 T HN 0.379 nan 8.240 nan 0.000 0.485 1340 S N 0.658 116.337 115.700 -0.036 0.000 3.513 1340 S HA 0.441 4.911 4.470 0.000 0.000 0.209 1340 S C -0.592 173.940 174.600 -0.113 0.000 1.446 1340 S CA -0.913 57.254 58.200 -0.056 0.000 1.150 1340 S CB -0.697 62.465 63.200 -0.064 0.000 1.266 1340 S HN 0.681 nan 8.310 nan 0.000 0.502 1341 H N -0.210 118.742 119.070 -0.195 0.000 3.064 1341 H HA 0.413 4.969 4.556 0.000 0.000 0.352 1341 H C -1.603 173.543 175.328 -0.303 0.000 1.260 1341 H CA -0.641 55.208 56.048 -0.331 0.000 1.160 1341 H CB 1.442 30.777 29.762 -0.712 0.000 1.879 1341 H HN 0.319 nan 8.280 nan 0.000 0.544 1342 D N 0.690 120.992 120.400 -0.163 0.000 2.564 1342 D HA 0.146 4.786 4.640 0.000 0.000 0.226 1342 D C 0.428 176.618 176.300 -0.184 0.000 1.149 1342 D CA 0.022 53.943 54.000 -0.133 0.000 0.994 1342 D CB 0.289 41.039 40.800 -0.083 0.000 1.029 1342 D HN 0.509 nan 8.370 nan 0.000 0.517 1343 S N 1.006 116.515 115.700 -0.318 0.000 2.404 1343 S HA 0.294 4.764 4.470 0.000 0.000 0.223 1343 S C 1.792 176.301 174.600 -0.152 0.000 1.040 1343 S CA 0.442 58.426 58.200 -0.360 0.000 0.957 1343 S CB 0.389 63.118 63.200 -0.785 0.000 0.826 1343 S HN 0.551 nan 8.310 nan 0.000 0.491 1344 G N 1.134 109.825 108.800 -0.183 0.000 2.428 1344 G HA2 -0.125 3.836 3.960 0.000 0.000 0.199 1344 G HA3 -0.125 3.836 3.960 0.000 0.000 0.199 1344 G C 0.080 174.823 174.900 -0.262 0.000 1.005 1344 G CA -0.311 44.694 45.100 -0.159 0.000 0.671 1344 G HN 0.472 nan 8.290 nan 0.000 0.485 1345 I N 2.818 123.160 120.570 -0.381 0.000 2.943 1345 I HA 0.001 4.171 4.170 0.000 0.000 0.296 1345 I C 0.767 176.448 176.117 -0.727 0.000 1.220 1345 I CA 0.691 61.575 61.300 -0.694 0.000 1.409 1345 I CB 0.256 37.684 38.000 -0.952 0.000 1.374 1345 I HN 0.117 nan 8.210 nan 0.000 0.545 1346 I N 7.083 127.318 120.570 -0.557 0.000 2.347 1346 I HA 0.006 4.177 4.170 0.000 0.000 0.294 1346 I C -0.185 175.724 176.117 -0.346 0.000 1.090 1346 I CA -0.132 60.968 61.300 -0.332 0.000 1.314 1346 I CB 0.124 38.015 38.000 -0.181 0.000 1.423 1346 I HN 0.513 nan 8.210 nan 0.000 0.503 1347 W N 7.005 128.278 121.300 -0.045 0.000 2.485 1347 W HA 0.113 4.773 4.660 0.000 0.000 0.315 1347 W C 0.304 176.829 176.519 0.009 0.000 1.304 1347 W CA -0.653 56.694 57.345 0.005 0.000 1.345 1347 W CB 0.220 29.662 29.460 -0.030 0.000 1.368 1347 W HN 0.335 nan 8.180 nan 0.000 0.497 1348 F N 5.298 125.334 119.950 0.144 0.000 2.533 1348 F HA 0.001 4.528 4.527 0.001 0.000 0.378 1348 F C 0.583 176.307 175.800 -0.126 0.000 1.070 1348 F CA 0.115 58.117 58.000 0.004 0.000 1.172 1348 F CB 0.211 39.277 39.000 0.110 0.000 1.085 1348 F HN 0.149 nan 8.300 nan 0.000 0.552 1349 D N 6.234 126.370 120.400 -0.440 0.000 2.428 1349 D HA 0.011 4.651 4.640 0.000 0.000 0.221 1349 D C 1.161 177.161 176.300 -0.501 0.000 1.123 1349 D CA 0.026 53.789 54.000 -0.394 0.000 0.869 1349 D CB 0.733 41.374 40.800 -0.264 0.000 1.032 1349 D HN 0.866 nan 8.370 nan 0.000 0.506 1350 E N 3.432 123.397 120.200 -0.392 0.000 2.147 1350 E HA -0.287 4.063 4.350 0.000 0.000 0.199 1350 E C 0.307 176.888 176.600 -0.032 0.000 1.005 1350 E CA 1.574 57.925 56.400 -0.082 0.000 0.810 1350 E CB 0.254 29.942 29.700 -0.020 0.000 0.736 1350 E HN 0.516 nan 8.360 nan 0.000 0.460 1351 N N 0.103 118.751 118.700 -0.087 0.000 2.244 1351 N HA -0.094 4.646 4.740 0.000 0.000 0.189 1351 N C 0.660 176.146 175.510 -0.041 0.000 1.047 1351 N CA 0.781 53.815 53.050 -0.027 0.000 0.870 1351 N CB -0.025 38.443 38.487 -0.031 0.000 1.041 1351 N HN 0.003 nan 8.380 nan 0.000 0.448 1352 D N 0.803 121.149 120.400 -0.089 0.000 2.934 1352 D HA 0.097 4.737 4.640 0.000 0.000 0.237 1352 D C 0.902 177.103 176.300 -0.165 0.000 1.158 1352 D CA 0.017 53.968 54.000 -0.083 0.000 0.971 1352 D CB -0.260 40.494 40.800 -0.076 0.000 1.123 1352 D HN 0.252 nan 8.370 nan 0.000 0.467 1353 M N -0.361 119.123 119.600 -0.193 0.000 2.082 1353 M HA -0.209 4.271 4.480 0.000 0.000 0.258 1353 M C 1.984 177.981 176.300 -0.506 0.000 1.069 1353 M CA 1.471 56.541 55.300 -0.384 0.000 1.102 1353 M CB -0.101 32.378 32.600 -0.202 0.000 1.336 1353 M HN 0.269 nan 8.290 nan 0.000 0.404 1354 E N -0.395 119.546 120.200 -0.432 0.000 2.114 1354 E HA -0.265 4.085 4.350 0.000 0.000 0.199 1354 E C 1.971 178.509 176.600 -0.103 0.000 1.008 1354 E CA 1.827 58.072 56.400 -0.258 0.000 0.810 1354 E CB -0.070 29.731 29.700 0.168 0.000 0.739 1354 E HN 0.385 nan 8.360 nan 0.000 0.456 1355 S N -1.099 114.542 115.700 -0.098 0.000 2.382 1355 S HA -0.132 4.339 4.470 0.000 0.000 0.228 1355 S C 1.931 176.479 174.600 -0.086 0.000 1.027 1355 S CA 1.712 59.869 58.200 -0.072 0.000 0.991 1355 S CB -0.318 62.839 63.200 -0.072 0.000 0.823 1355 S HN 0.373 nan 8.310 nan 0.000 0.469 1356 T N 1.195 115.664 114.554 -0.142 0.000 2.821 1356 T HA -0.011 4.340 4.350 0.000 0.000 0.267 1356 T C 1.294 176.018 174.700 0.041 0.000 1.046 1356 T CA 1.152 63.182 62.100 -0.118 0.000 1.139 1356 T CB -0.403 68.266 68.868 -0.331 0.000 0.871 1356 T HN 0.507 nan 8.240 nan 0.000 0.454 1357 F N 2.438 122.325 119.950 -0.104 0.000 2.234 1357 F HA -0.007 4.521 4.527 0.000 0.000 0.299 1357 F C 2.164 177.936 175.800 -0.046 0.000 1.087 1357 F CA 0.819 58.800 58.000 -0.031 0.000 1.340 1357 F CB -0.257 38.611 39.000 -0.220 0.000 1.031 1357 F HN 0.018 nan 8.300 nan 0.000 0.500 1358 E N 0.165 120.271 120.200 -0.156 0.000 2.077 1358 E HA -0.240 4.111 4.350 0.000 0.000 0.193 1358 E C 2.274 178.757 176.600 -0.195 0.000 0.989 1358 E CA 1.036 57.305 56.400 -0.218 0.000 0.800 1358 E CB -0.504 29.139 29.700 -0.095 0.000 0.746 1358 E HN 0.223 nan 8.360 nan 0.000 0.452 1359 R N 1.175 121.600 120.500 -0.125 0.000 2.148 1359 R HA 0.001 4.341 4.340 0.000 0.000 0.227 1359 R C 2.167 178.398 176.300 -0.116 0.000 1.103 1359 R CA 0.702 56.748 56.100 -0.090 0.000 0.983 1359 R CB -0.512 29.753 30.300 -0.058 0.000 0.874 1359 R HN 0.198 nan 8.270 nan 0.000 0.451 1360 I N -0.035 120.409 120.570 -0.210 0.000 2.286 1360 I HA -0.210 3.960 4.170 0.000 0.000 0.245 1360 I C 1.906 177.834 176.117 -0.315 0.000 1.104 1360 I CA 1.298 62.362 61.300 -0.393 0.000 1.397 1360 I CB -0.245 37.491 38.000 -0.439 0.000 1.072 1360 I HN 0.090 nan 8.210 nan 0.000 0.417 1361 K N 0.783 120.955 120.400 -0.381 0.000 2.097 1361 K HA -0.215 4.105 4.320 0.000 0.000 0.205 1361 K C 2.018 178.543 176.600 -0.124 0.000 1.050 1361 K CA 1.307 57.419 56.287 -0.292 0.000 0.938 1361 K CB -0.180 32.058 32.500 -0.436 0.000 0.718 1361 K HN 0.318 nan 8.250 nan 0.000 0.442 1362 E N 0.764 120.901 120.200 -0.105 0.000 2.265 1362 E HA -0.179 4.171 4.350 0.000 0.000 0.196 1362 E C 1.269 177.891 176.600 0.037 0.000 0.996 1362 E CA 0.844 57.224 56.400 -0.034 0.000 0.832 1362 E CB 0.193 29.873 29.700 -0.034 0.000 0.756 1362 E HN 0.129 nan 8.360 nan 0.000 0.491 1363 L N -0.310 120.974 121.223 0.102 0.000 2.556 1363 L HA 0.133 4.473 4.340 0.000 0.000 0.226 1363 L C 2.066 179.090 176.870 0.256 0.000 1.089 1363 L CA 0.362 55.343 54.840 0.235 0.000 0.864 1363 L CB 0.475 42.774 42.059 0.399 0.000 1.067 1363 L HN -0.060 nan 8.230 nan 0.000 0.477 1364 S N -0.678 115.148 115.700 0.210 0.000 2.474 1364 S HA -0.090 4.380 4.470 0.000 0.000 0.235 1364 S C 1.886 176.516 174.600 0.050 0.000 0.997 1364 S CA 1.274 59.574 58.200 0.167 0.000 0.949 1364 S CB -0.120 63.158 63.200 0.130 0.000 0.766 1364 S HN 0.595 nan 8.310 nan 0.000 0.517 1365 S N -0.304 115.419 115.700 0.037 0.000 2.520 1365 S HA 0.181 4.651 4.470 0.000 0.000 0.219 1365 S C 0.218 174.827 174.600 0.015 0.000 1.028 1365 S CA -0.300 57.908 58.200 0.013 0.000 0.921 1365 S CB 0.136 63.339 63.200 0.005 0.000 0.844 1365 S HN 0.227 nan 8.310 nan 0.000 0.495 1366 D N 1.961 122.384 120.400 0.038 0.000 2.590 1366 D HA 0.335 4.975 4.640 0.000 0.000 0.280 1366 D C 1.120 177.461 176.300 0.068 0.000 1.197 1366 D CA -0.476 53.552 54.000 0.046 0.000 0.967 1366 D CB 0.210 41.041 40.800 0.052 0.000 0.987 1366 D HN -0.055 nan 8.370 nan 0.000 0.508 1367 R N 1.356 121.873 120.500 0.029 0.000 2.165 1367 R HA -0.242 4.099 4.340 0.000 0.000 0.254 1367 R C 1.693 178.061 176.300 0.112 0.000 1.153 1367 R CA 1.538 57.656 56.100 0.029 0.000 0.971 1367 R CB -0.890 29.403 30.300 -0.011 0.000 0.878 1367 R HN 0.406 nan 8.270 nan 0.000 0.449 1368 A N 1.243 124.113 122.820 0.083 0.000 1.873 1368 A HA -0.129 4.191 4.320 0.000 0.000 0.215 1368 A C 2.275 179.918 177.584 0.099 0.000 1.186 1368 A CA 1.164 53.252 52.037 0.083 0.000 0.616 1368 A CB -0.541 18.492 19.000 0.054 0.000 0.823 1368 A HN 0.231 nan 8.150 nan 0.000 0.442 1369 L N -1.439 119.843 121.223 0.097 0.000 1.989 1369 L HA -0.190 4.150 4.340 0.000 0.000 0.211 1369 L C 2.195 179.136 176.870 0.118 0.000 1.071 1369 L CA 2.497 57.391 54.840 0.090 0.000 0.749 1369 L CB -1.094 41.015 42.059 0.083 0.000 0.890 1369 L HN 0.510 nan 8.230 nan 0.000 0.431 1370 Y N 1.007 121.319 120.300 0.019 0.000 1.940 1370 Y HA -0.415 4.136 4.550 0.001 0.000 0.250 1370 Y C 2.478 178.385 175.900 0.012 0.000 1.132 1370 Y CA 2.435 60.536 58.100 0.003 0.000 1.079 1370 Y CB -0.887 37.558 38.460 -0.024 0.000 0.940 1370 Y HN 0.361 nan 8.280 nan 0.000 0.490 1371 D N -0.439 120.063 120.400 0.169 0.000 2.170 1371 D HA -0.229 4.411 4.640 0.000 0.000 0.193 1371 D C 2.359 178.691 176.300 0.053 0.000 1.004 1371 D CA 1.776 55.840 54.000 0.106 0.000 0.860 1371 D CB -0.317 40.577 40.800 0.157 0.000 0.931 1371 D HN 0.412 nan 8.370 nan 0.000 0.448 1372 R N 0.170 120.698 120.500 0.047 0.000 2.075 1372 R HA -0.087 4.253 4.340 0.000 0.000 0.232 1372 R C 2.076 178.379 176.300 0.005 0.000 1.126 1372 R CA 0.869 56.988 56.100 0.032 0.000 0.963 1372 R CB -0.030 30.290 30.300 0.033 0.000 0.858 1372 R HN 0.203 nan 8.270 nan 0.000 0.435 1373 E N 0.598 120.775 120.200 -0.038 0.000 2.072 1373 E HA -0.194 4.157 4.350 0.000 0.000 0.191 1373 E C 1.968 178.512 176.600 -0.093 0.000 0.985 1373 E CA 1.336 57.691 56.400 -0.076 0.000 0.801 1373 E CB -0.152 29.487 29.700 -0.101 0.000 0.750 1373 E HN 0.449 nan 8.360 nan 0.000 0.452 1374 R N 0.788 121.193 120.500 -0.160 0.000 2.153 1374 R HA 0.032 4.372 4.340 0.000 0.000 0.218 1374 R C 1.785 178.196 176.300 0.186 0.000 1.072 1374 R CA 0.803 56.858 56.100 -0.075 0.000 0.990 1374 R CB -0.089 30.047 30.300 -0.272 0.000 0.889 1374 R HN -0.057 nan 8.270 nan 0.000 0.452 1375 E N 1.881 122.173 120.200 0.153 0.000 2.047 1375 E HA -0.118 4.232 4.350 0.000 0.000 0.191 1375 E C 1.708 178.421 176.600 0.188 0.000 0.987 1375 E CA 1.320 57.817 56.400 0.162 0.000 0.799 1375 E CB -0.007 29.740 29.700 0.078 0.000 0.752 1375 E HN 0.455 nan 8.360 nan 0.000 0.449 1376 K N 0.499 120.976 120.400 0.129 0.000 2.097 1376 K HA -0.040 4.281 4.320 0.000 0.000 0.205 1376 K C 2.133 178.847 176.600 0.189 0.000 1.050 1376 K CA 1.016 57.383 56.287 0.134 0.000 0.938 1376 K CB -0.067 32.467 32.500 0.056 0.000 0.718 1376 K HN 0.019 nan 8.250 nan 0.000 0.442 1377 A N 0.886 123.801 122.820 0.157 0.000 1.873 1377 A HA -0.202 4.119 4.320 0.000 0.000 0.215 1377 A C 2.068 179.832 177.584 0.299 0.000 1.186 1377 A CA 1.248 53.396 52.037 0.185 0.000 0.616 1377 A CB -0.820 18.212 19.000 0.054 0.000 0.823 1377 A HN 0.420 nan 8.150 nan 0.000 0.442 1378 Y N 0.714 121.141 120.300 0.212 0.000 2.114 1378 Y HA -0.273 4.277 4.550 0.001 0.000 0.282 1378 Y C 2.341 178.390 175.900 0.248 0.000 1.165 1378 Y CA 2.598 60.842 58.100 0.239 0.000 1.148 1378 Y CB -0.296 38.275 38.460 0.185 0.000 0.972 1378 Y HN 0.404 nan 8.280 nan 0.000 0.504 1379 E N -0.156 120.263 120.200 0.365 0.000 2.106 1379 E HA -0.193 4.157 4.350 0.000 0.000 0.192 1379 E C 1.946 178.761 176.600 0.357 0.000 0.984 1379 E CA 1.320 57.916 56.400 0.327 0.000 0.806 1379 E CB -0.753 29.135 29.700 0.313 0.000 0.750 1379 E HN 0.506 nan 8.360 nan 0.000 0.458 1380 F N 0.832 120.883 119.950 0.169 0.000 2.026 1380 F HA -0.161 4.366 4.527 0.001 0.000 0.296 1380 F C 1.801 177.735 175.800 0.224 0.000 1.133 1380 F CA 1.738 59.818 58.000 0.134 0.000 1.188 1380 F CB -0.770 38.237 39.000 0.012 0.000 0.968 1380 F HN 0.043 nan 8.300 nan 0.000 0.476 1381 L N -0.795 120.458 121.223 0.050 0.000 2.013 1381 L HA -0.294 4.046 4.340 0.000 0.000 0.212 1381 L C 2.530 179.403 176.870 0.004 0.000 1.073 1381 L CA 2.060 56.885 54.840 -0.024 0.000 0.753 1381 L CB -1.302 40.820 42.059 0.105 0.000 0.890 1381 L HN 0.351 nan 8.230 nan 0.000 0.432 1382 Y N 0.626 120.862 120.300 -0.107 0.000 2.193 1382 Y HA -0.300 4.250 4.550 0.001 0.000 0.285 1382 Y C 2.680 178.673 175.900 0.155 0.000 1.166 1382 Y CA 1.671 59.715 58.100 -0.094 0.000 1.181 1382 Y CB -0.176 38.125 38.460 -0.264 0.000 0.976 1382 Y HN 0.190 nan 8.280 nan 0.000 0.520 1383 Q N -1.179 118.678 119.800 0.094 0.000 2.245 1383 Q HA -0.186 4.155 4.340 0.000 0.000 0.201 1383 Q C 2.143 178.021 176.000 -0.203 0.000 0.955 1383 Q CA 1.399 57.202 55.803 -0.000 0.000 0.870 1383 Q CB -0.407 28.474 28.738 0.238 0.000 0.945 1383 Q HN 0.734 nan 8.270 nan 0.000 0.461 1384 H N -0.187 118.761 119.070 -0.204 0.000 2.415 1384 H HA 0.046 4.603 4.556 0.001 0.000 0.297 1384 H C 0.712 175.893 175.328 -0.246 0.000 1.048 1384 H CA 0.869 56.728 56.048 -0.315 0.000 1.365 1384 H CB 0.730 30.328 29.762 -0.272 0.000 1.421 1384 H HN 0.136 nan 8.280 nan 0.000 0.533 1385 Q N 1.209 120.804 119.800 -0.341 0.000 2.275 1385 Q HA 0.084 4.424 4.340 0.000 0.000 0.314 1385 Q C -1.287 174.588 176.000 -0.208 0.000 0.851 1385 Q CA -0.342 55.241 55.803 -0.367 0.000 1.083 1385 Q CB 0.761 29.240 28.738 -0.432 0.000 1.341 1385 Q HN 0.319 nan 8.270 nan 0.000 0.402 1386 D N -0.855 119.437 120.400 -0.181 0.000 2.313 1386 D HA 0.126 4.767 4.640 0.000 0.000 0.247 1386 D C 0.349 176.493 176.300 -0.260 0.000 1.094 1386 D CA 0.067 53.919 54.000 -0.247 0.000 0.925 1386 D CB 1.852 42.309 40.800 -0.570 0.000 1.188 1386 D HN 0.201 nan 8.370 nan 0.000 0.430 1387 S N 0.855 116.474 115.700 -0.136 0.000 2.419 1387 S HA -0.185 4.286 4.470 0.000 0.000 0.235 1387 S C 1.995 176.578 174.600 -0.027 0.000 1.019 1387 S CA 1.338 59.519 58.200 -0.032 0.000 0.982 1387 S CB -0.161 63.221 63.200 0.303 0.000 0.789 1387 S HN 0.652 nan 8.310 nan 0.000 0.490 1388 S N 0.870 116.434 115.700 -0.226 0.000 2.399 1388 S HA -0.084 4.386 4.470 0.000 0.000 0.231 1388 S C 1.422 175.818 174.600 -0.340 0.000 1.022 1388 S CA 1.068 59.094 58.200 -0.291 0.000 0.983 1388 S CB -0.511 62.347 63.200 -0.571 0.000 0.803 1388 S HN 0.480 nan 8.310 nan 0.000 0.480 1389 F N 0.967 120.863 119.950 -0.090 0.000 2.298 1389 F HA 0.313 4.840 4.527 0.000 0.000 0.282 1389 F C 2.911 178.604 175.800 -0.179 0.000 1.045 1389 F CA -0.719 57.205 58.000 -0.127 0.000 1.280 1389 F CB -1.350 37.525 39.000 -0.209 0.000 1.114 1389 F HN 0.221 nan 8.300 nan 0.000 0.546 1390 C N 0.483 119.723 119.300 -0.100 0.000 2.401 1390 C HA -0.208 4.252 4.460 0.000 0.000 0.276 1390 C C 2.739 177.489 174.990 -0.400 0.000 1.233 1390 C CA 0.986 59.843 59.018 -0.270 0.000 1.753 1390 C CB -1.596 25.900 27.740 -0.408 0.000 2.029 1390 C HN 0.399 nan 8.230 nan 0.000 0.478 1391 F N 0.956 120.591 119.950 -0.525 0.000 2.367 1391 F HA -0.065 4.462 4.527 0.000 0.000 0.298 1391 F C 2.408 177.678 175.800 -0.883 0.000 1.094 1391 F CA 1.201 58.566 58.000 -1.057 0.000 1.409 1391 F CB -0.173 37.444 39.000 -2.304 0.000 1.064 1391 F HN 0.059 nan 8.300 nan 0.000 0.528 1392 K N 1.172 121.435 120.400 -0.229 0.000 2.097 1392 K HA -0.199 4.121 4.320 0.000 0.000 0.205 1392 K C 1.884 178.551 176.600 0.111 0.000 1.050 1392 K CA 1.460 57.801 56.287 0.091 0.000 0.938 1392 K CB -0.381 32.242 32.500 0.206 0.000 0.718 1392 K HN 0.270 nan 8.250 nan 0.000 0.442 1393 E N 0.075 120.306 120.200 0.052 0.000 2.106 1393 E HA -0.226 4.125 4.350 0.000 0.000 0.192 1393 E C 1.740 178.418 176.600 0.130 0.000 0.984 1393 E CA 1.156 57.608 56.400 0.086 0.000 0.806 1393 E CB 0.072 29.803 29.700 0.051 0.000 0.750 1393 E HN 0.496 nan 8.360 nan 0.000 0.458 1394 Q N -0.408 119.450 119.800 0.096 0.000 2.033 1394 Q HA -0.105 4.235 4.340 0.000 0.000 0.196 1394 Q C 2.074 178.199 176.000 0.208 0.000 0.970 1394 Q CA 1.250 57.161 55.803 0.180 0.000 0.828 1394 Q CB -0.308 28.437 28.738 0.011 0.000 0.895 1394 Q HN 0.276 nan 8.270 nan 0.000 0.440 1395 F N 2.636 122.573 119.950 -0.022 0.000 2.115 1395 F HA -0.291 4.237 4.527 0.001 0.000 0.300 1395 F C 1.503 177.369 175.800 0.110 0.000 1.092 1395 F CA 1.735 59.774 58.000 0.064 0.000 1.245 1395 F CB -0.067 38.979 39.000 0.077 0.000 0.995 1395 F HN 0.046 nan 8.300 nan 0.000 0.481 1396 D N 0.464 121.046 120.400 0.303 0.000 2.178 1396 D HA -0.177 4.464 4.640 0.000 0.000 0.201 1396 D C 2.453 178.771 176.300 0.031 0.000 0.980 1396 D CA 1.530 55.636 54.000 0.178 0.000 0.842 1396 D CB -0.289 40.626 40.800 0.192 0.000 0.948 1396 D HN 0.383 nan 8.370 nan 0.000 0.472 1397 I N 0.558 121.138 120.570 0.017 0.000 2.193 1397 I HA -0.198 3.973 4.170 0.000 0.000 0.240 1397 I C 2.406 178.399 176.117 -0.206 0.000 1.084 1397 I CA 0.646 61.858 61.300 -0.146 0.000 1.365 1397 I CB -0.183 37.682 38.000 -0.224 0.000 1.064 1397 I HN -0.060 nan 8.210 nan 0.000 0.410 1398 I N 0.989 121.498 120.570 -0.102 0.000 2.118 1398 I HA -0.321 3.850 4.170 0.000 0.000 0.241 1398 I C 2.611 178.614 176.117 -0.189 0.000 1.070 1398 I CA 2.252 63.479 61.300 -0.122 0.000 1.327 1398 I CB -0.841 37.130 38.000 -0.048 0.000 1.034 1398 I HN 0.395 nan 8.210 nan 0.000 0.405 1399 T N -1.642 112.743 114.554 -0.282 0.000 3.088 1399 T HA -0.021 4.329 4.350 0.000 0.000 0.259 1399 T C 1.079 175.709 174.700 -0.116 0.000 1.122 1399 T CA -0.102 61.850 62.100 -0.247 0.000 1.095 1399 T CB -0.092 68.551 68.868 -0.375 0.000 0.930 1399 T HN 0.211 nan 8.240 nan 0.000 0.508 1400 K N 0.000 120.344 120.400 -0.093 0.000 2.780 1400 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1400 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 1400 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 1400 K HN 0.000 nan 8.250 nan 0.000 0.543