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 1lro_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATGSVQLPG GLXXXXGGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.675 176.600 0.125 0.000 1.382 1002 E CA 0.000 56.458 56.400 0.096 0.000 0.976 1002 E CB 0.000 29.756 29.700 0.093 0.000 0.812 1003 K N 2.961 123.428 120.400 0.111 0.000 2.472 1003 K HA 0.135 4.455 4.320 0.000 0.000 0.280 1003 K C -0.559 176.132 176.600 0.152 0.000 1.028 1003 K CA -0.078 56.284 56.287 0.125 0.000 1.045 1003 K CB 0.214 32.771 32.500 0.095 0.000 0.902 1003 K HN 0.481 nan 8.250 nan 0.000 0.478 1004 F N 5.175 125.125 119.950 -0.001 0.000 2.495 1004 F HA 0.145 4.672 4.527 0.000 0.000 0.365 1004 F C -0.248 175.494 175.800 -0.096 0.000 1.090 1004 F CA -0.693 57.288 58.000 -0.032 0.000 1.235 1004 F CB 0.509 39.481 39.000 -0.048 0.000 1.119 1004 F HN 0.403 nan 8.300 nan 0.000 0.562 1005 L N 6.635 127.488 121.223 -0.617 0.000 2.289 1005 L HA 0.510 4.850 4.340 0.000 0.000 0.285 1005 L C -1.106 175.374 176.870 -0.650 0.000 1.049 1005 L CA -0.341 54.192 54.840 -0.511 0.000 0.804 1005 L CB 1.418 43.241 42.059 -0.394 0.000 1.195 1005 L HN 0.380 nan 8.230 nan 0.000 0.428 1006 V N 6.814 126.413 119.914 -0.525 0.000 2.380 1006 V HA 0.417 4.538 4.120 0.000 0.000 0.286 1006 V C -0.121 175.780 176.094 -0.323 0.000 1.015 1006 V CA -0.444 61.578 62.300 -0.463 0.000 0.834 1006 V CB 1.456 32.884 31.823 -0.659 0.000 1.009 1006 V HN 0.537 nan 8.190 nan 0.000 0.428 1007 I N 4.628 125.031 120.570 -0.279 0.000 2.321 1007 I HA 0.804 4.974 4.170 0.000 0.000 0.291 1007 I C 0.333 176.181 176.117 -0.448 0.000 0.998 1007 I CA -0.100 61.017 61.300 -0.305 0.000 1.227 1007 I CB 1.482 39.319 38.000 -0.270 0.000 1.368 1007 I HN 0.686 nan 8.210 nan 0.000 0.466 1008 A N 4.600 127.195 122.820 -0.375 0.000 2.594 1008 A HA 0.996 5.316 4.320 0.000 0.000 0.295 1008 A C -0.465 176.806 177.584 -0.522 0.000 1.071 1008 A CA -0.296 51.495 52.037 -0.410 0.000 0.685 1008 A CB 2.011 20.907 19.000 -0.174 0.000 1.285 1008 A HN 0.912 nan 8.150 nan 0.000 0.405 1009 G N 0.033 108.511 108.800 -0.536 0.000 2.321 1009 G HA2 0.543 4.503 3.960 0.000 0.000 0.298 1009 G HA3 0.543 4.503 3.960 0.000 0.000 0.298 1009 G C -3.578 171.080 174.900 -0.404 0.000 1.385 1009 G CA -0.315 44.355 45.100 -0.717 0.000 0.856 1009 G HN 0.697 nan 8.290 nan 0.000 0.584 1010 P HA 0.210 nan 4.420 nan 0.000 0.275 1010 P C 1.354 178.627 177.300 -0.045 0.000 1.227 1010 P CA -0.021 63.031 63.100 -0.080 0.000 0.781 1010 P CB 1.630 33.315 31.700 -0.026 0.000 0.906 1011 C N 3.285 122.602 119.300 0.028 0.000 2.393 1011 C HA -0.030 4.430 4.460 0.000 0.000 0.276 1011 C C 1.247 176.283 174.990 0.077 0.000 1.215 1011 C CA 1.733 60.778 59.018 0.045 0.000 1.743 1011 C CB -1.394 26.386 27.740 0.067 0.000 2.044 1011 C HN 0.700 nan 8.230 nan 0.000 0.464 1012 A N -0.620 122.285 122.820 0.142 0.000 2.380 1012 A HA 0.709 5.029 4.320 0.000 0.000 0.315 1012 A C -0.366 177.375 177.584 0.262 0.000 1.101 1012 A CA -0.603 51.562 52.037 0.213 0.000 0.771 1012 A CB 0.509 19.711 19.000 0.337 0.000 1.287 1012 A HN 0.434 nan 8.150 nan 0.000 0.436 1013 I N 2.362 123.124 120.570 0.320 0.000 2.366 1013 I HA 0.023 4.193 4.170 0.000 0.000 0.302 1013 I C 0.926 177.339 176.117 0.493 0.000 1.194 1013 I CA 0.292 61.821 61.300 0.382 0.000 1.667 1013 I CB -0.225 38.032 38.000 0.429 0.000 1.501 1013 I HN 0.869 nan 8.210 nan 0.000 0.776 1014 E N 2.530 122.946 120.200 0.360 0.000 2.153 1014 E HA -0.107 4.243 4.350 0.000 0.000 0.194 1014 E C 0.469 177.304 176.600 0.392 0.000 0.988 1014 E CA 0.799 57.368 56.400 0.281 0.000 0.811 1014 E CB 0.192 29.924 29.700 0.055 0.000 0.746 1014 E HN 0.728 nan 8.360 nan 0.000 0.466 1015 S N -1.747 114.154 115.700 0.336 0.000 2.597 1015 S HA 0.108 4.578 4.470 0.000 0.000 0.274 1015 S C 0.140 174.906 174.600 0.276 0.000 1.132 1015 S CA -0.890 57.486 58.200 0.294 0.000 0.835 1015 S CB 1.393 64.685 63.200 0.153 0.000 1.092 1015 S HN 0.076 nan 8.310 nan 0.000 0.457 1016 E N 0.635 120.990 120.200 0.257 0.000 2.204 1016 E HA -0.167 4.183 4.350 0.000 0.000 0.194 1016 E C 1.585 178.231 176.600 0.078 0.000 0.989 1016 E CA 1.393 57.852 56.400 0.098 0.000 0.824 1016 E CB -0.076 29.610 29.700 -0.022 0.000 0.756 1016 E HN 0.742 nan 8.360 nan 0.000 0.477 1017 E N 0.171 120.422 120.200 0.085 0.000 2.072 1017 E HA -0.206 4.144 4.350 0.000 0.000 0.191 1017 E C 2.155 178.788 176.600 0.055 0.000 0.985 1017 E CA 0.849 57.284 56.400 0.058 0.000 0.801 1017 E CB -0.077 29.653 29.700 0.049 0.000 0.750 1017 E HN 0.283 nan 8.360 nan 0.000 0.452 1018 L N 0.683 121.944 121.223 0.064 0.000 2.017 1018 L HA -0.164 4.176 4.340 0.000 0.000 0.208 1018 L C 2.124 179.035 176.870 0.068 0.000 1.073 1018 L CA 1.444 56.299 54.840 0.025 0.000 0.745 1018 L CB -0.544 41.524 42.059 0.013 0.000 0.894 1018 L HN 0.198 nan 8.230 nan 0.000 0.432 1019 L N -0.762 120.543 121.223 0.137 0.000 2.012 1019 L HA -0.221 4.119 4.340 0.000 0.000 0.210 1019 L C 2.454 179.368 176.870 0.073 0.000 1.073 1019 L CA 1.806 56.770 54.840 0.208 0.000 0.748 1019 L CB -0.915 41.248 42.059 0.173 0.000 0.891 1019 L HN 0.252 nan 8.230 nan 0.000 0.431 1020 L N -0.956 120.310 121.223 0.072 0.000 2.131 1020 L HA -0.235 4.105 4.340 0.000 0.000 0.210 1020 L C 2.581 179.509 176.870 0.098 0.000 1.092 1020 L CA 1.196 56.131 54.840 0.158 0.000 0.759 1020 L CB -0.516 41.626 42.059 0.138 0.000 0.903 1020 L HN 0.303 nan 8.230 nan 0.000 0.435 1021 K N 0.132 120.559 120.400 0.045 0.000 2.057 1021 K HA -0.128 4.192 4.320 0.000 0.000 0.206 1021 K C 1.979 178.552 176.600 -0.046 0.000 1.050 1021 K CA 1.212 57.499 56.287 -0.000 0.000 0.935 1021 K CB 0.117 32.612 32.500 -0.007 0.000 0.715 1021 K HN 0.073 nan 8.250 nan 0.000 0.439 1022 V N 0.513 120.429 119.914 0.003 0.000 2.453 1022 V HA -0.111 4.009 4.120 0.000 0.000 0.247 1022 V C 2.361 178.465 176.094 0.017 0.000 1.048 1022 V CA 1.957 64.283 62.300 0.043 0.000 1.049 1022 V CB -0.647 31.265 31.823 0.148 0.000 0.672 1022 V HN 0.576 nan 8.190 nan 0.000 0.457 1023 G N -0.486 108.256 108.800 -0.096 0.000 2.422 1023 G HA2 -0.290 3.670 3.960 0.000 0.000 0.218 1023 G HA3 -0.290 3.670 3.960 0.000 0.000 0.218 1023 G C 1.514 175.728 174.900 -1.144 0.000 1.146 1023 G CA 0.954 45.718 45.100 -0.559 0.000 0.769 1023 G HN 0.576 nan 8.290 nan 0.000 0.547 1024 E N 0.167 119.758 120.200 -1.016 0.000 2.077 1024 E HA -0.178 4.172 4.350 0.000 0.000 0.193 1024 E C 2.282 178.617 176.600 -0.442 0.000 0.989 1024 E CA 1.383 57.293 56.400 -0.816 0.000 0.800 1024 E CB -0.091 29.461 29.700 -0.247 0.000 0.746 1024 E HN 0.429 nan 8.360 nan 0.000 0.452 1025 E N 0.753 120.780 120.200 -0.288 0.000 2.072 1025 E HA -0.122 4.228 4.350 0.000 0.000 0.190 1025 E C 1.942 178.411 176.600 -0.218 0.000 0.982 1025 E CA 1.147 57.435 56.400 -0.187 0.000 0.803 1025 E CB -0.238 29.398 29.700 -0.107 0.000 0.755 1025 E HN 0.392 nan 8.360 nan 0.000 0.453 1026 I N 0.324 120.755 120.570 -0.231 0.000 2.286 1026 I HA -0.234 3.936 4.170 0.000 0.000 0.248 1026 I C 2.258 178.127 176.117 -0.414 0.000 1.115 1026 I CA 1.164 62.309 61.300 -0.259 0.000 1.392 1026 I CB -0.290 37.677 38.000 -0.055 0.000 1.065 1026 I HN 0.091 nan 8.210 nan 0.000 0.418 1027 K N 1.606 121.774 120.400 -0.388 0.000 2.057 1027 K HA -0.198 4.122 4.320 0.000 0.000 0.207 1027 K C 2.207 178.652 176.600 -0.258 0.000 1.049 1027 K CA 1.496 57.602 56.287 -0.301 0.000 0.931 1027 K CB -0.323 32.008 32.500 -0.283 0.000 0.714 1027 K HN 0.082 nan 8.250 nan 0.000 0.440 1028 R N 0.128 120.482 120.500 -0.243 0.000 2.091 1028 R HA -0.075 4.265 4.340 0.000 0.000 0.238 1028 R C 2.164 178.325 176.300 -0.231 0.000 1.136 1028 R CA 1.707 57.694 56.100 -0.189 0.000 0.959 1028 R CB -0.328 29.881 30.300 -0.151 0.000 0.856 1028 R HN 0.251 nan 8.270 nan 0.000 0.437 1029 L N 0.654 121.705 121.223 -0.286 0.000 2.141 1029 L HA -0.123 4.217 4.340 0.000 0.000 0.209 1029 L C 2.611 179.263 176.870 -0.364 0.000 1.094 1029 L CA 1.416 56.099 54.840 -0.261 0.000 0.763 1029 L CB -0.491 41.492 42.059 -0.126 0.000 0.908 1029 L HN 0.367 nan 8.230 nan 0.000 0.437 1030 S N -0.943 114.370 115.700 -0.645 0.000 2.423 1030 S HA -0.133 4.337 4.470 0.000 0.000 0.231 1030 S C 1.742 176.303 174.600 -0.064 0.000 1.014 1030 S CA 0.724 58.690 58.200 -0.390 0.000 0.965 1030 S CB -0.166 62.845 63.200 -0.315 0.000 0.785 1030 S HN 0.372 nan 8.310 nan 0.000 0.495 1031 E N 1.532 121.657 120.200 -0.125 0.000 2.158 1031 E HA 0.037 4.387 4.350 0.000 0.000 0.191 1031 E C 1.919 178.460 176.600 -0.098 0.000 0.982 1031 E CA 0.757 57.111 56.400 -0.076 0.000 0.823 1031 E CB -0.192 29.457 29.700 -0.085 0.000 0.766 1031 E HN 0.743 nan 8.360 nan 0.000 0.468 1032 K N -0.021 120.254 120.400 -0.207 0.000 2.029 1032 K HA 0.007 4.328 4.320 0.000 0.000 0.205 1032 K C 0.334 176.762 176.600 -0.286 0.000 1.042 1032 K CA 0.436 56.509 56.287 -0.356 0.000 0.949 1032 K CB 0.029 32.117 32.500 -0.687 0.000 0.740 1032 K HN -0.058 nan 8.250 nan 0.000 0.442 1033 F N 2.412 122.435 119.950 0.122 0.000 2.605 1033 F HA 0.220 4.747 4.527 0.000 0.000 0.352 1033 F C 0.903 176.835 175.800 0.219 0.000 1.236 1033 F CA -0.459 57.658 58.000 0.195 0.000 1.267 1033 F CB 0.680 39.872 39.000 0.320 0.000 1.632 1033 F HN -0.046 nan 8.300 nan 0.000 0.639 1034 K N 1.007 121.556 120.400 0.248 0.000 2.362 1034 K HA -0.138 4.182 4.320 0.000 0.000 0.200 1034 K C 1.903 178.621 176.600 0.196 0.000 1.046 1034 K CA 0.890 57.294 56.287 0.194 0.000 0.952 1034 K CB 0.046 32.613 32.500 0.112 0.000 0.753 1034 K HN 0.527 nan 8.250 nan 0.000 0.466 1035 E N 0.735 121.060 120.200 0.209 0.000 2.502 1035 E HA -0.025 4.325 4.350 0.000 0.000 0.194 1035 E C 0.019 176.722 176.600 0.171 0.000 1.062 1035 E CA 0.283 56.781 56.400 0.163 0.000 0.867 1035 E CB 0.174 29.954 29.700 0.134 0.000 0.888 1035 E HN -0.088 nan 8.360 nan 0.000 0.510 1036 V N 1.540 121.582 119.914 0.213 0.000 2.547 1036 V HA 0.216 4.337 4.120 0.000 0.000 0.299 1036 V C -0.124 176.017 176.094 0.080 0.000 1.040 1036 V CA -0.817 61.540 62.300 0.095 0.000 0.913 1036 V CB 1.770 33.549 31.823 -0.073 0.000 0.992 1036 V HN 0.152 nan 8.190 nan 0.000 0.449 1037 E N 3.237 123.409 120.200 -0.046 0.000 2.081 1037 E HA 0.394 4.744 4.350 0.000 0.000 0.276 1037 E C -1.520 175.016 176.600 -0.107 0.000 0.950 1037 E CA -0.444 55.964 56.400 0.014 0.000 0.776 1037 E CB 0.666 30.371 29.700 0.008 0.000 1.094 1037 E HN 0.497 nan 8.360 nan 0.000 0.402 1038 F N 2.936 122.909 119.950 0.039 0.000 2.385 1038 F HA 0.341 4.868 4.527 0.000 0.000 0.336 1038 F C -0.008 175.800 175.800 0.014 0.000 1.100 1038 F CA -0.548 57.464 58.000 0.020 0.000 1.116 1038 F CB 1.548 40.578 39.000 0.050 0.000 1.166 1038 F HN 0.131 nan 8.300 nan 0.000 0.511 1039 V N 4.297 124.298 119.914 0.144 0.000 2.569 1039 V HA 0.218 4.338 4.120 0.000 0.000 0.301 1039 V C -0.822 175.329 176.094 0.094 0.000 1.044 1039 V CA -1.026 61.330 62.300 0.094 0.000 0.874 1039 V CB 1.596 33.407 31.823 -0.020 0.000 1.002 1039 V HN 0.546 nan 8.190 nan 0.000 0.424 1040 F N 5.751 125.711 119.950 0.016 0.000 2.467 1040 F HA 0.535 5.062 4.527 0.000 0.000 0.362 1040 F C 0.277 176.059 175.800 -0.031 0.000 1.090 1040 F CA 0.283 58.277 58.000 -0.010 0.000 1.202 1040 F CB 0.526 39.534 39.000 0.013 0.000 1.113 1040 F HN 0.395 nan 8.300 nan 0.000 0.541 1041 K N 4.705 124.737 120.400 -0.614 0.000 2.316 1041 K HA 0.609 4.930 4.320 0.000 0.000 0.251 1041 K C -1.646 174.683 176.600 -0.451 0.000 0.934 1041 K CA -0.458 55.598 56.287 -0.386 0.000 0.802 1041 K CB 1.842 34.109 32.500 -0.388 0.000 1.171 1041 K HN 0.691 nan 8.250 nan 0.000 0.426 1042 S N 1.241 116.875 115.700 -0.111 0.000 2.578 1042 S HA 0.316 4.786 4.470 0.000 0.000 0.285 1042 S C -1.737 172.916 174.600 0.088 0.000 1.126 1042 S CA -0.539 57.658 58.200 -0.005 0.000 0.878 1042 S CB 1.007 64.276 63.200 0.116 0.000 1.091 1042 S HN 0.504 nan 8.310 nan 0.000 0.450 1043 S N 3.388 119.126 115.700 0.064 0.000 2.499 1043 S HA 0.373 4.843 4.470 0.000 0.000 0.279 1043 S C 0.828 175.458 174.600 0.050 0.000 1.219 1043 S CA -0.600 57.593 58.200 -0.012 0.000 1.062 1043 S CB 0.329 63.491 63.200 -0.063 0.000 0.978 1043 S HN 0.686 nan 8.310 nan 0.000 0.489 1044 F N 0.541 120.585 119.950 0.156 0.000 2.661 1044 F HA 0.417 4.944 4.527 0.000 0.000 0.298 1044 F C 0.406 176.262 175.800 0.093 0.000 1.137 1044 F CA -0.278 57.818 58.000 0.160 0.000 1.454 1044 F CB -0.067 39.025 39.000 0.153 0.000 1.103 1044 F HN 0.441 nan 8.300 nan 0.000 0.577 1045 D N 0.122 120.306 120.400 -0.361 0.000 2.937 1045 D HA 0.246 4.887 4.640 0.000 0.000 0.215 1045 D C -1.512 174.559 176.300 -0.381 0.000 1.274 1045 D CA -0.637 53.188 54.000 -0.292 0.000 0.869 1045 D CB 1.306 41.990 40.800 -0.192 0.000 1.675 1045 D HN -0.180 nan 8.370 nan 0.000 0.538 1046 K N 2.797 123.013 120.400 -0.306 0.000 2.290 1046 K HA 0.544 4.864 4.320 0.000 0.000 0.250 1046 K C 0.242 176.663 176.600 -0.299 0.000 1.092 1046 K CA -0.416 55.724 56.287 -0.244 0.000 1.006 1046 K CB 1.021 33.445 32.500 -0.126 0.000 1.549 1046 K HN 0.440 nan 8.250 nan 0.000 0.436 1047 A N 2.588 125.120 122.820 -0.481 0.000 2.238 1047 A HA -0.062 4.258 4.320 0.000 0.000 0.208 1047 A C 0.932 178.424 177.584 -0.154 0.000 1.177 1047 A CA 0.502 52.309 52.037 -0.384 0.000 0.804 1047 A CB -0.580 18.029 19.000 -0.652 0.000 0.823 1047 A HN 0.801 nan 8.150 nan 0.000 0.482 1048 N N -1.393 117.257 118.700 -0.083 0.000 2.365 1048 N HA 0.125 4.865 4.740 0.000 0.000 0.257 1048 N C -0.294 175.251 175.510 0.059 0.000 1.287 1048 N CA -0.754 52.326 53.050 0.050 0.000 0.882 1048 N CB 0.476 39.076 38.487 0.188 0.000 1.250 1048 N HN -0.072 nan 8.380 nan 0.000 0.507 1049 R N 0.670 121.170 120.500 -0.001 0.000 2.756 1049 R HA 0.060 4.400 4.340 0.000 0.000 0.264 1049 R C 0.935 177.251 176.300 0.027 0.000 1.026 1049 R CA 0.119 56.227 56.100 0.013 0.000 1.121 1049 R CB 0.498 30.793 30.300 -0.009 0.000 0.999 1049 R HN 0.210 nan 8.270 nan 0.000 0.449 1050 S N 0.343 116.066 115.700 0.038 0.000 2.368 1050 S HA -0.086 4.384 4.470 0.000 0.000 0.224 1050 S C 1.022 175.620 174.600 -0.003 0.000 1.029 1050 S CA 0.988 59.206 58.200 0.029 0.000 0.988 1050 S CB 0.053 63.277 63.200 0.039 0.000 0.838 1050 S HN 0.645 nan 8.310 nan 0.000 0.462 1051 S N 0.113 115.811 115.700 -0.004 0.000 2.525 1051 S HA 0.384 4.854 4.470 0.000 0.000 0.290 1051 S C 0.673 175.220 174.600 -0.088 0.000 1.152 1051 S CA -0.703 57.474 58.200 -0.039 0.000 1.072 1051 S CB 0.971 64.181 63.200 0.017 0.000 1.027 1051 S HN 0.157 nan 8.310 nan 0.000 0.500 1052 I N 4.075 124.519 120.570 -0.210 0.000 2.756 1052 I HA -0.008 4.163 4.170 0.000 0.000 0.262 1052 I C 1.333 177.324 176.117 -0.210 0.000 1.225 1052 I CA 1.718 62.875 61.300 -0.239 0.000 1.472 1052 I CB -0.412 37.396 38.000 -0.321 0.000 1.094 1052 I HN 0.847 nan 8.210 nan 0.000 0.454 1053 H N -1.400 117.675 119.070 0.008 0.000 2.548 1053 H HA 0.278 4.835 4.556 0.000 0.000 0.265 1053 H C 1.147 176.494 175.328 0.032 0.000 0.969 1053 H CA -0.020 56.039 56.048 0.017 0.000 1.155 1053 H CB 0.090 29.863 29.762 0.018 0.000 1.394 1053 H HN 0.170 nan 8.280 nan 0.000 0.570 1054 S N 0.640 116.407 115.700 0.112 0.000 2.603 1054 S HA 0.053 4.523 4.470 0.000 0.000 0.268 1054 S C -0.193 174.475 174.600 0.114 0.000 1.317 1054 S CA -0.744 57.523 58.200 0.113 0.000 1.012 1054 S CB 0.593 63.841 63.200 0.080 0.000 0.926 1054 S HN 0.221 nan 8.310 nan 0.000 0.539 1055 F N 1.891 121.837 119.950 -0.006 0.000 2.572 1055 F HA 0.152 4.679 4.527 0.000 0.000 0.370 1055 F C 1.323 177.092 175.800 -0.052 0.000 1.103 1055 F CA 0.370 58.349 58.000 -0.034 0.000 1.286 1055 F CB 0.409 39.389 39.000 -0.034 0.000 1.105 1055 F HN 0.563 nan 8.300 nan 0.000 0.583 1056 R N 2.914 122.910 120.500 -0.840 0.000 2.167 1056 R HA 0.464 4.804 4.340 0.000 0.000 0.195 1056 R C 0.480 176.229 176.300 -0.917 0.000 1.027 1056 R CA 0.183 55.892 56.100 -0.651 0.000 1.114 1056 R CB 0.365 30.440 30.300 -0.375 0.000 1.075 1056 R HN 0.887 nan 8.270 nan 0.000 0.538 1057 G N -0.823 107.170 108.800 -1.345 0.000 2.356 1057 G HA2 -0.025 3.935 3.960 0.000 0.000 0.288 1057 G HA3 -0.025 3.935 3.960 0.000 0.000 0.288 1057 G C -1.244 173.274 174.900 -0.637 0.000 1.302 1057 G CA -0.847 43.708 45.100 -0.909 0.000 0.887 1057 G HN 0.321 nan 8.290 nan 0.000 0.521 1058 H N 0.066 119.124 119.070 -0.020 0.000 2.486 1058 H HA 0.516 5.073 4.556 0.000 0.000 0.284 1058 H C 1.069 176.432 175.328 0.059 0.000 1.103 1058 H CA 0.812 56.824 56.048 -0.060 0.000 1.089 1058 H CB 0.671 30.217 29.762 -0.360 0.000 1.603 1058 H HN 1.672 nan 8.280 nan 0.000 0.557 1059 G N 0.416 109.335 108.800 0.198 0.000 2.690 1059 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 1059 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 1059 G C 0.316 175.365 174.900 0.250 0.000 1.277 1059 G CA -0.286 44.950 45.100 0.227 0.000 0.799 1059 G HN 0.218 nan 8.290 nan 0.000 0.613 1060 L N 0.848 122.126 121.223 0.092 0.000 2.017 1060 L HA 0.002 4.342 4.340 0.000 0.000 0.208 1060 L C 2.420 179.215 176.870 -0.125 0.000 1.073 1060 L CA 3.257 57.909 54.840 -0.313 0.000 0.745 1060 L CB -1.053 40.760 42.059 -0.411 0.000 0.894 1060 L HN 1.014 nan 8.230 nan 0.000 0.432 1061 E N -1.002 119.210 120.200 0.020 0.000 2.033 1061 E HA -0.348 4.003 4.350 0.000 0.000 0.199 1061 E C 2.263 178.917 176.600 0.092 0.000 1.011 1061 E CA 2.143 58.572 56.400 0.050 0.000 0.815 1061 E CB -0.529 29.222 29.700 0.085 0.000 0.755 1061 E HN 0.552 nan 8.360 nan 0.000 0.451 1062 Y N 0.476 120.810 120.300 0.056 0.000 2.128 1062 Y HA -0.173 4.377 4.550 0.000 0.000 0.284 1062 Y C 2.107 178.070 175.900 0.104 0.000 1.154 1062 Y CA 2.159 60.309 58.100 0.083 0.000 1.149 1062 Y CB -0.725 37.812 38.460 0.128 0.000 0.976 1062 Y HN 0.149 nan 8.280 nan 0.000 0.505 1063 G N -0.566 108.418 108.800 0.306 0.000 2.446 1063 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 1063 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 1063 G C 1.672 176.636 174.900 0.108 0.000 1.168 1063 G CA 1.513 46.779 45.100 0.277 0.000 0.771 1063 G HN 0.366 nan 8.290 nan 0.000 0.551 1064 V N 0.935 120.858 119.914 0.014 0.000 2.407 1064 V HA -0.157 3.964 4.120 0.000 0.000 0.248 1064 V C 2.651 178.724 176.094 -0.035 0.000 1.055 1064 V CA 2.242 64.532 62.300 -0.016 0.000 1.049 1064 V CB -0.420 31.363 31.823 -0.067 0.000 0.662 1064 V HN 0.464 nan 8.190 nan 0.000 0.455 1065 K N 0.472 120.826 120.400 -0.076 0.000 2.057 1065 K HA -0.177 4.144 4.320 0.000 0.000 0.207 1065 K C 2.204 178.711 176.600 -0.155 0.000 1.049 1065 K CA 1.602 57.817 56.287 -0.120 0.000 0.931 1065 K CB -0.334 32.071 32.500 -0.158 0.000 0.714 1065 K HN 0.413 nan 8.250 nan 0.000 0.440 1066 A N 1.320 124.012 122.820 -0.213 0.000 1.902 1066 A HA -0.111 4.209 4.320 0.000 0.000 0.217 1066 A C 2.132 179.676 177.584 -0.066 0.000 1.181 1066 A CA 1.302 53.233 52.037 -0.177 0.000 0.623 1066 A CB -0.613 18.285 19.000 -0.171 0.000 0.818 1066 A HN 0.327 nan 8.150 nan 0.000 0.443 1067 L N -1.069 120.157 121.223 0.004 0.000 2.083 1067 L HA -0.162 4.178 4.340 0.000 0.000 0.209 1067 L C 2.764 179.624 176.870 -0.018 0.000 1.083 1067 L CA 1.673 56.536 54.840 0.039 0.000 0.752 1067 L CB -0.443 41.689 42.059 0.121 0.000 0.899 1067 L HN 0.475 nan 8.230 nan 0.000 0.433 1068 R N 0.668 121.150 120.500 -0.031 0.000 2.096 1068 R HA -0.231 4.109 4.340 0.000 0.000 0.235 1068 R C 2.330 178.584 176.300 -0.076 0.000 1.127 1068 R CA 1.572 57.647 56.100 -0.043 0.000 0.968 1068 R CB -0.025 30.248 30.300 -0.045 0.000 0.861 1068 R HN 0.027 nan 8.270 nan 0.000 0.440 1069 K N 0.220 120.560 120.400 -0.100 0.000 2.057 1069 K HA -0.073 4.247 4.320 0.000 0.000 0.207 1069 K C 1.789 178.290 176.600 -0.165 0.000 1.049 1069 K CA 1.623 57.830 56.287 -0.133 0.000 0.931 1069 K CB -0.392 32.028 32.500 -0.134 0.000 0.714 1069 K HN 0.087 nan 8.250 nan 0.000 0.440 1070 V N 1.225 121.052 119.914 -0.145 0.000 2.343 1070 V HA -0.237 3.884 4.120 0.000 0.000 0.247 1070 V C 2.473 178.526 176.094 -0.069 0.000 1.051 1070 V CA 2.197 64.418 62.300 -0.132 0.000 1.036 1070 V CB -0.499 31.076 31.823 -0.413 0.000 0.654 1070 V HN 0.461 nan 8.190 nan 0.000 0.451 1071 K N 0.075 120.433 120.400 -0.069 0.000 2.057 1071 K HA -0.205 4.115 4.320 0.000 0.000 0.206 1071 K C 2.051 178.621 176.600 -0.051 0.000 1.050 1071 K CA 1.820 58.093 56.287 -0.024 0.000 0.935 1071 K CB -0.095 32.402 32.500 -0.004 0.000 0.715 1071 K HN 0.591 nan 8.250 nan 0.000 0.439 1072 E N 0.192 120.335 120.200 -0.095 0.000 2.107 1072 E HA -0.179 4.172 4.350 0.000 0.000 0.191 1072 E C 1.958 178.446 176.600 -0.186 0.000 0.982 1072 E CA 1.002 57.333 56.400 -0.114 0.000 0.809 1072 E CB 0.081 29.715 29.700 -0.110 0.000 0.756 1072 E HN 0.418 nan 8.360 nan 0.000 0.459 1073 E N -0.219 119.788 120.200 -0.322 0.000 2.112 1073 E HA -0.107 4.243 4.350 0.000 0.000 0.190 1073 E C 0.974 177.168 176.600 -0.676 0.000 0.979 1073 E CA 0.808 56.854 56.400 -0.589 0.000 0.814 1073 E CB 0.194 29.342 29.700 -0.919 0.000 0.762 1073 E HN 0.164 nan 8.360 nan 0.000 0.460 1074 F N -1.119 118.773 119.950 -0.097 0.000 2.706 1074 F HA 0.368 4.895 4.527 0.000 0.000 0.308 1074 F C 1.280 177.045 175.800 -0.059 0.000 1.095 1074 F CA 0.353 58.301 58.000 -0.086 0.000 1.244 1074 F CB 1.071 40.001 39.000 -0.117 0.000 1.063 1074 F HN 0.084 nan 8.300 nan 0.000 0.582 1075 G N 1.526 110.370 108.800 0.073 0.000 2.221 1075 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 1075 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 1075 G C -0.339 174.610 174.900 0.082 0.000 1.041 1075 G CA -0.207 44.926 45.100 0.056 0.000 0.807 1075 G HN 0.122 nan 8.290 nan 0.000 0.502 1076 L N -0.034 121.249 121.223 0.101 0.000 2.325 1076 L HA 0.524 4.864 4.340 0.000 0.000 0.279 1076 L C 1.003 177.939 176.870 0.110 0.000 1.054 1076 L CA -0.756 54.152 54.840 0.113 0.000 0.804 1076 L CB 1.211 43.343 42.059 0.123 0.000 1.200 1076 L HN 0.163 nan 8.230 nan 0.000 0.436 1077 K N 2.410 122.884 120.400 0.123 0.000 2.276 1077 K HA 0.396 4.716 4.320 0.000 0.000 0.259 1077 K C -0.675 176.008 176.600 0.138 0.000 1.001 1077 K CA -0.309 56.043 56.287 0.108 0.000 0.927 1077 K CB 0.725 33.281 32.500 0.094 0.000 0.969 1077 K HN 0.305 nan 8.250 nan 0.000 0.490 1078 I N 0.783 121.424 120.570 0.120 0.000 2.689 1078 I HA 0.288 4.459 4.170 0.000 0.000 0.299 1078 I C 0.022 176.206 176.117 0.112 0.000 1.059 1078 I CA -0.403 60.987 61.300 0.151 0.000 1.055 1078 I CB 1.905 39.988 38.000 0.138 0.000 1.243 1078 I HN 0.580 nan 8.210 nan 0.000 0.425 1079 T N 2.775 117.399 114.554 0.116 0.000 2.956 1079 T HA 0.622 4.972 4.350 0.000 0.000 0.312 1079 T C -1.052 173.703 174.700 0.092 0.000 1.151 1079 T CA -0.212 61.935 62.100 0.078 0.000 1.024 1079 T CB 1.641 70.531 68.868 0.037 0.000 1.140 1079 T HN 0.851 nan 8.240 nan 0.000 0.473 1080 T N 2.314 116.922 114.554 0.091 0.000 2.821 1080 T HA 0.569 4.919 4.350 0.000 0.000 0.306 1080 T C -2.009 172.705 174.700 0.024 0.000 1.313 1080 T CA -0.698 61.457 62.100 0.092 0.000 1.012 1080 T CB 1.486 70.481 68.868 0.213 0.000 1.298 1080 T HN 0.800 nan 8.240 nan 0.000 0.502 1081 D N 2.380 122.728 120.400 -0.087 0.000 2.229 1081 D HA 0.544 5.184 4.640 0.000 0.000 0.249 1081 D C 0.289 176.316 176.300 -0.454 0.000 1.027 1081 D CA -0.683 53.179 54.000 -0.230 0.000 0.923 1081 D CB 0.952 41.608 40.800 -0.240 0.000 1.174 1081 D HN 0.781 nan 8.370 nan 0.000 0.443 1082 I N -2.537 117.753 120.570 -0.468 0.000 2.750 1082 I HA 0.419 4.589 4.170 0.000 0.000 0.308 1082 I C -0.036 175.622 176.117 -0.765 0.000 1.016 1082 I CA -0.865 60.137 61.300 -0.496 0.000 1.098 1082 I CB 2.150 40.030 38.000 -0.201 0.000 1.279 1082 I HN 0.329 nan 8.210 nan 0.000 0.454 1083 H N 1.620 120.649 119.070 -0.069 0.000 3.205 1083 H HA 0.440 4.996 4.556 0.000 0.000 0.252 1083 H C -0.343 174.971 175.328 -0.022 0.000 1.015 1083 H CA 0.024 56.047 56.048 -0.043 0.000 1.192 1083 H CB 1.148 30.889 29.762 -0.034 0.000 1.474 1083 H HN 0.651 nan 8.280 nan 0.000 0.484 1084 E N 0.180 120.366 120.200 -0.023 0.000 2.383 1084 E HA 0.270 4.620 4.350 0.000 0.000 0.275 1084 E C 0.142 176.665 176.600 -0.128 0.000 0.918 1084 E CA -0.403 55.997 56.400 0.000 0.000 0.764 1084 E CB 2.754 32.558 29.700 0.174 0.000 1.252 1084 E HN -0.141 nan 8.360 nan 0.000 0.449 1085 S N 1.477 117.190 115.700 0.021 0.000 2.380 1085 S HA -0.183 4.287 4.470 0.000 0.000 0.229 1085 S C 1.567 176.185 174.600 0.031 0.000 1.043 1085 S CA 1.871 60.090 58.200 0.032 0.000 1.038 1085 S CB -0.273 62.986 63.200 0.099 0.000 0.872 1085 S HN 0.734 nan 8.310 nan 0.000 0.456 1086 W N 1.909 123.240 121.300 0.051 0.000 2.421 1086 W HA -0.094 4.566 4.660 0.000 0.000 0.270 1086 W C 1.180 177.724 176.519 0.042 0.000 1.233 1086 W CA 0.797 58.167 57.345 0.042 0.000 1.226 1086 W CB -0.859 28.624 29.460 0.039 0.000 1.121 1086 W HN 0.421 nan 8.180 nan 0.000 0.579 1087 Q N 0.889 120.231 119.800 -0.763 0.000 2.378 1087 Q HA 0.025 4.365 4.340 0.000 0.000 0.205 1087 Q C 2.676 178.517 176.000 -0.265 0.000 0.954 1087 Q CA 1.203 56.573 55.803 -0.721 0.000 0.901 1087 Q CB -0.308 27.953 28.738 -0.794 0.000 0.981 1087 Q HN 0.310 nan 8.270 nan 0.000 0.483 1088 A N 1.840 124.569 122.820 -0.152 0.000 1.883 1088 A HA -0.296 4.024 4.320 0.000 0.000 0.217 1088 A C 1.982 179.550 177.584 -0.027 0.000 1.186 1088 A CA 1.789 53.788 52.037 -0.063 0.000 0.624 1088 A CB -0.524 18.460 19.000 -0.027 0.000 0.822 1088 A HN 0.441 nan 8.150 nan 0.000 0.444 1089 E N -0.361 119.839 120.200 0.001 0.000 2.023 1089 E HA -0.161 4.189 4.350 0.000 0.000 0.196 1089 E C -0.465 176.140 176.600 0.009 0.000 1.003 1089 E CA 1.494 57.907 56.400 0.022 0.000 0.809 1089 E CB -0.622 29.110 29.700 0.054 0.000 0.755 1089 E HN 0.491 nan 8.360 nan 0.000 0.449 1090 P HA -0.132 nan 4.420 nan 0.000 0.215 1090 P C 1.663 178.935 177.300 -0.046 0.000 1.153 1090 P CA 1.073 64.165 63.100 -0.013 0.000 0.853 1090 P CB -0.038 31.659 31.700 -0.005 0.000 0.788 1091 V N 0.933 120.803 119.914 -0.074 0.000 2.407 1091 V HA -0.191 3.929 4.120 0.000 0.000 0.248 1091 V C 2.786 178.880 176.094 -0.000 0.000 1.055 1091 V CA 1.999 64.273 62.300 -0.045 0.000 1.049 1091 V CB -1.669 30.146 31.823 -0.015 0.000 0.662 1091 V HN 0.107 nan 8.190 nan 0.000 0.455 1092 A N -0.728 122.093 122.820 0.001 0.000 2.125 1092 A HA -0.221 4.099 4.320 0.000 0.000 0.219 1092 A C 2.110 179.704 177.584 0.017 0.000 1.156 1092 A CA 1.530 53.576 52.037 0.015 0.000 0.671 1092 A CB -0.446 18.563 19.000 0.015 0.000 0.794 1092 A HN 0.641 nan 8.150 nan 0.000 0.459 1093 E N -1.270 118.936 120.200 0.009 0.000 2.204 1093 E HA -0.065 4.285 4.350 0.000 0.000 0.194 1093 E C 1.653 178.260 176.600 0.012 0.000 0.989 1093 E CA 1.194 57.599 56.400 0.009 0.000 0.824 1093 E CB 0.066 29.768 29.700 0.002 0.000 0.756 1093 E HN 0.438 nan 8.360 nan 0.000 0.477 1094 V N -0.507 119.418 119.914 0.018 0.000 3.371 1094 V HA 0.331 4.452 4.120 0.000 0.000 0.246 1094 V C 0.097 176.219 176.094 0.047 0.000 1.303 1094 V CA 0.370 62.686 62.300 0.027 0.000 1.156 1094 V CB 0.847 32.685 31.823 0.024 0.000 0.929 1094 V HN 0.105 nan 8.190 nan 0.000 0.459 1095 A N 0.628 123.481 122.820 0.053 0.000 2.409 1095 A HA 0.282 4.602 4.320 0.000 0.000 0.267 1095 A C 0.799 178.419 177.584 0.059 0.000 1.127 1095 A CA 0.246 52.323 52.037 0.067 0.000 0.795 1095 A CB -0.001 19.043 19.000 0.073 0.000 1.061 1095 A HN 0.533 nan 8.150 nan 0.000 0.502 1096 D N 1.553 121.991 120.400 0.065 0.000 2.213 1096 D HA 0.064 4.704 4.640 0.000 0.000 0.205 1096 D C 0.148 176.489 176.300 0.069 0.000 0.961 1096 D CA 1.387 55.425 54.000 0.063 0.000 0.853 1096 D CB 0.269 41.109 40.800 0.066 0.000 0.967 1096 D HN 0.569 nan 8.370 nan 0.000 0.496 1097 I N 1.535 122.143 120.570 0.063 0.000 2.499 1097 I HA 0.275 4.445 4.170 0.000 0.000 0.288 1097 I C -0.453 175.696 176.117 0.054 0.000 1.048 1097 I CA -0.619 60.720 61.300 0.065 0.000 1.062 1097 I CB 2.718 40.736 38.000 0.031 0.000 1.238 1097 I HN -0.309 nan 8.210 nan 0.000 0.426 1098 I N 5.649 126.250 120.570 0.052 0.000 2.315 1098 I HA 0.231 4.401 4.170 0.000 0.000 0.291 1098 I C 0.110 176.236 176.117 0.014 0.000 1.006 1098 I CA -0.295 61.023 61.300 0.030 0.000 1.265 1098 I CB 1.355 39.367 38.000 0.019 0.000 1.387 1098 I HN 0.602 nan 8.210 nan 0.000 0.475 1099 Q N 6.572 126.365 119.800 -0.011 0.000 2.241 1099 Q HA 0.419 4.759 4.340 0.000 0.000 0.254 1099 Q C -1.167 174.780 176.000 -0.089 0.000 0.917 1099 Q CA -0.694 55.084 55.803 -0.040 0.000 0.919 1099 Q CB 1.430 30.151 28.738 -0.029 0.000 1.237 1099 Q HN 0.484 nan 8.270 nan 0.000 0.434 1100 I N 6.390 126.909 120.570 -0.085 0.000 2.330 1100 I HA 0.349 4.519 4.170 0.000 0.000 0.289 1100 I C -2.188 173.863 176.117 -0.110 0.000 1.001 1100 I CA -2.624 58.621 61.300 -0.091 0.000 1.193 1100 I CB 0.913 38.884 38.000 -0.049 0.000 1.345 1100 I HN 0.556 nan 8.210 nan 0.000 0.461 1101 P HA 0.056 nan 4.420 nan 0.000 0.268 1101 P C 0.667 177.899 177.300 -0.114 0.000 1.208 1101 P CA 0.097 63.127 63.100 -0.118 0.000 0.777 1101 P CB 0.880 32.558 31.700 -0.038 0.000 0.875 1102 A N 2.400 125.086 122.820 -0.224 0.000 1.892 1102 A HA -0.234 4.086 4.320 0.000 0.000 0.218 1102 A C 1.698 179.295 177.584 0.022 0.000 1.188 1102 A CA 1.853 53.758 52.037 -0.220 0.000 0.631 1102 A CB -1.694 17.078 19.000 -0.379 0.000 0.822 1102 A HN 0.515 nan 8.150 nan 0.000 0.447 1103 F N -0.301 119.700 119.950 0.084 0.000 2.365 1103 F HA 0.019 4.546 4.527 0.000 0.000 0.300 1103 F C 1.619 177.541 175.800 0.205 0.000 1.090 1103 F CA 0.424 58.559 58.000 0.224 0.000 1.408 1103 F CB -0.582 38.500 39.000 0.137 0.000 1.060 1103 F HN 0.103 nan 8.300 nan 0.000 0.534 1104 L N -0.454 120.937 121.223 0.280 0.000 2.700 1104 L HA 0.087 4.427 4.340 0.000 0.000 0.234 1104 L C 1.960 178.908 176.870 0.130 0.000 1.156 1104 L CA -0.058 54.889 54.840 0.178 0.000 0.946 1104 L CB -0.764 41.364 42.059 0.115 0.000 1.216 1104 L HN 0.243 nan 8.230 nan 0.000 0.493 1105 C N -1.279 118.107 119.300 0.143 0.000 2.430 1105 C HA -0.012 4.449 4.460 0.000 0.000 0.288 1105 C C 2.246 177.291 174.990 0.092 0.000 1.448 1105 C CA 0.007 59.070 59.018 0.074 0.000 1.784 1105 C CB -0.832 26.909 27.740 0.002 0.000 1.776 1105 C HN 0.463 nan 8.230 nan 0.000 0.547 1106 R N -0.101 120.486 120.500 0.145 0.000 2.397 1106 R HA 0.160 4.500 4.340 0.000 0.000 0.241 1106 R C 0.187 176.517 176.300 0.051 0.000 0.914 1106 R CA 0.099 56.257 56.100 0.098 0.000 1.071 1106 R CB -0.102 30.273 30.300 0.126 0.000 1.116 1106 R HN 0.583 nan 8.270 nan 0.000 0.524 1107 Q N 1.352 121.185 119.800 0.055 0.000 2.381 1107 Q HA 0.076 4.416 4.340 0.000 0.000 0.243 1107 Q C 0.800 176.815 176.000 0.024 0.000 1.154 1107 Q CA 0.244 56.069 55.803 0.037 0.000 0.899 1107 Q CB 0.785 29.552 28.738 0.048 0.000 1.396 1107 Q HN 0.048 nan 8.270 nan 0.000 0.485 1108 T N 1.475 116.034 114.554 0.009 0.000 2.653 1108 T HA -0.192 4.158 4.350 0.000 0.000 0.268 1108 T C 0.935 175.645 174.700 0.017 0.000 1.035 1108 T CA 1.784 63.884 62.100 -0.000 0.000 1.154 1108 T CB 0.074 68.928 68.868 -0.024 0.000 0.862 1108 T HN 0.480 nan 8.240 nan 0.000 0.441 1109 D N 0.609 121.024 120.400 0.026 0.000 2.144 1109 D HA -0.027 4.613 4.640 0.000 0.000 0.199 1109 D C 2.034 178.358 176.300 0.039 0.000 0.984 1109 D CA 0.517 54.541 54.000 0.039 0.000 0.834 1109 D CB -0.404 40.424 40.800 0.047 0.000 0.955 1109 D HN 0.191 nan 8.370 nan 0.000 0.465 1110 L N 0.569 121.810 121.223 0.031 0.000 2.027 1110 L HA -0.082 4.258 4.340 0.000 0.000 0.206 1110 L C 2.232 179.110 176.870 0.013 0.000 1.074 1110 L CA 1.270 56.120 54.840 0.017 0.000 0.745 1110 L CB -0.465 41.602 42.059 0.012 0.000 0.898 1110 L HN -0.011 nan 8.230 nan 0.000 0.433 1111 L N -1.628 119.607 121.223 0.020 0.000 2.046 1111 L HA -0.226 4.114 4.340 0.000 0.000 0.208 1111 L C 2.411 179.304 176.870 0.039 0.000 1.077 1111 L CA 0.660 55.514 54.840 0.023 0.000 0.747 1111 L CB -0.648 41.424 42.059 0.022 0.000 0.896 1111 L HN 0.268 nan 8.230 nan 0.000 0.432 1112 L N -0.048 121.205 121.223 0.050 0.000 2.046 1112 L HA -0.134 4.206 4.340 0.000 0.000 0.208 1112 L C 2.759 179.663 176.870 0.057 0.000 1.077 1112 L CA 1.977 56.861 54.840 0.073 0.000 0.747 1112 L CB -1.245 40.867 42.059 0.089 0.000 0.896 1112 L HN 0.171 nan 8.230 nan 0.000 0.432 1113 A N -0.879 121.967 122.820 0.043 0.000 1.902 1113 A HA -0.146 4.174 4.320 0.000 0.000 0.217 1113 A C 2.472 180.071 177.584 0.024 0.000 1.181 1113 A CA 1.821 53.879 52.037 0.035 0.000 0.623 1113 A CB -0.834 18.182 19.000 0.027 0.000 0.818 1113 A HN 0.403 nan 8.150 nan 0.000 0.443 1114 A N -0.221 122.609 122.820 0.017 0.000 1.898 1114 A HA 0.220 4.540 4.320 0.000 0.000 0.216 1114 A C 2.513 180.112 177.584 0.026 0.000 1.181 1114 A CA 1.937 53.983 52.037 0.014 0.000 0.620 1114 A CB -1.036 17.969 19.000 0.008 0.000 0.819 1114 A HN 1.054 nan 8.150 nan 0.000 0.442 1115 A N 1.030 123.871 122.820 0.035 0.000 1.933 1115 A HA -0.191 4.129 4.320 0.000 0.000 0.218 1115 A C 2.049 179.651 177.584 0.031 0.000 1.175 1115 A CA 1.943 54.003 52.037 0.038 0.000 0.628 1115 A CB -0.554 18.477 19.000 0.052 0.000 0.814 1115 A HN 0.713 nan 8.150 nan 0.000 0.444 1116 K N 0.101 120.520 120.400 0.031 0.000 2.504 1116 K HA -0.063 4.257 4.320 0.000 0.000 0.195 1116 K C 1.391 178.004 176.600 0.021 0.000 1.036 1116 K CA 1.531 57.832 56.287 0.024 0.000 0.984 1116 K CB -0.665 31.852 32.500 0.027 0.000 0.788 1116 K HN 0.467 nan 8.250 nan 0.000 0.488 1117 T N -3.012 111.556 114.554 0.023 0.000 3.055 1117 T HA 0.133 4.483 4.350 0.000 0.000 0.265 1117 T C 1.638 176.351 174.700 0.022 0.000 1.111 1117 T CA 0.631 62.744 62.100 0.022 0.000 1.118 1117 T CB -0.222 68.660 68.868 0.022 0.000 0.909 1117 T HN 0.493 nan 8.240 nan 0.000 0.501 1118 G N 1.367 110.181 108.800 0.022 0.000 2.176 1118 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 1118 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 1118 G C 0.295 175.213 174.900 0.030 0.000 0.979 1118 G CA -0.095 45.018 45.100 0.022 0.000 0.641 1118 G HN 0.615 nan 8.290 nan 0.000 0.530 1119 R N 0.588 121.109 120.500 0.035 0.000 2.546 1119 R HA 0.744 5.084 4.340 0.000 0.000 0.266 1119 R C 0.848 177.184 176.300 0.059 0.000 1.086 1119 R CA 0.167 56.295 56.100 0.047 0.000 1.160 1119 R CB 0.281 30.609 30.300 0.046 0.000 1.138 1119 R HN 0.665 nan 8.270 nan 0.000 0.567 1120 A N 0.805 123.677 122.820 0.086 0.000 2.386 1120 A HA 0.417 4.737 4.320 0.000 0.000 0.248 1120 A C -0.328 177.332 177.584 0.127 0.000 1.082 1120 A CA -0.337 51.776 52.037 0.126 0.000 0.789 1120 A CB 0.561 19.693 19.000 0.220 0.000 1.025 1120 A HN 0.333 nan 8.150 nan 0.000 0.490 1121 V N 2.285 122.285 119.914 0.143 0.000 2.531 1121 V HA 0.378 4.498 4.120 0.000 0.000 0.301 1121 V C -0.567 175.634 176.094 0.178 0.000 1.034 1121 V CA -0.804 61.567 62.300 0.117 0.000 0.865 1121 V CB 1.799 33.661 31.823 0.065 0.000 0.995 1121 V HN 0.932 nan 8.190 nan 0.000 0.424 1122 N N 3.672 122.450 118.700 0.129 0.000 2.443 1122 N HA 0.498 5.238 4.740 0.000 0.000 0.269 1122 N C -1.173 174.345 175.510 0.014 0.000 0.985 1122 N CA -0.279 52.841 53.050 0.116 0.000 0.921 1122 N CB 1.879 40.388 38.487 0.037 0.000 1.195 1122 N HN 0.381 nan 8.380 nan 0.000 0.492 1123 V N 4.218 124.137 119.914 0.009 0.000 2.370 1123 V HA 0.347 4.467 4.120 0.000 0.000 0.279 1123 V C 0.294 176.327 176.094 -0.102 0.000 1.029 1123 V CA -0.834 61.440 62.300 -0.043 0.000 0.870 1123 V CB 1.023 32.834 31.823 -0.020 0.000 0.984 1123 V HN 0.477 nan 8.190 nan 0.000 0.451 1124 K N 3.912 124.214 120.400 -0.165 0.000 2.339 1124 K HA 0.178 4.499 4.320 0.000 0.000 0.286 1124 K C 0.104 176.578 176.600 -0.210 0.000 1.050 1124 K CA -0.206 55.936 56.287 -0.240 0.000 0.956 1124 K CB 0.781 33.099 32.500 -0.305 0.000 0.990 1124 K HN 0.629 nan 8.250 nan 0.000 0.475 1125 K N 1.744 122.013 120.400 -0.217 0.000 2.412 1125 K HA 0.081 4.401 4.320 0.000 0.000 0.284 1125 K C 0.302 176.699 176.600 -0.337 0.000 1.046 1125 K CA -0.114 56.032 56.287 -0.235 0.000 0.999 1125 K CB 0.394 32.773 32.500 -0.202 0.000 0.941 1125 K HN 0.692 nan 8.250 nan 0.000 0.474 1126 G N 3.272 111.784 108.800 -0.480 0.000 2.414 1126 G HA2 -0.099 3.861 3.960 0.000 0.000 0.236 1126 G HA3 -0.099 3.861 3.960 0.000 0.000 0.236 1126 G C 0.172 174.612 174.900 -0.767 0.000 1.293 1126 G CA -0.400 44.194 45.100 -0.844 0.000 0.869 1126 G HN 0.818 nan 8.290 nan 0.000 0.556 1127 Q N 0.777 120.299 119.800 -0.464 0.000 2.439 1127 Q HA -0.039 4.301 4.340 0.000 0.000 0.211 1127 Q C 1.615 177.542 176.000 -0.121 0.000 0.978 1127 Q CA 1.328 57.023 55.803 -0.181 0.000 0.897 1127 Q CB -0.176 28.595 28.738 0.055 0.000 0.956 1127 Q HN 0.841 nan 8.270 nan 0.000 0.483 1128 F N -3.010 116.954 119.950 0.024 0.000 2.721 1128 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 1128 F C 0.304 176.082 175.800 -0.037 0.000 1.096 1128 F CA -0.847 57.154 58.000 0.001 0.000 1.308 1128 F CB 0.089 39.096 39.000 0.011 0.000 1.086 1128 F HN -0.120 nan 8.300 nan 0.000 0.587 1129 L N 2.006 123.023 121.223 -0.343 0.000 2.326 1129 L HA 0.693 5.033 4.340 0.000 0.000 0.278 1129 L C 0.274 176.986 176.870 -0.264 0.000 1.092 1129 L CA -1.042 53.665 54.840 -0.221 0.000 0.810 1129 L CB 0.999 42.862 42.059 -0.327 0.000 1.153 1129 L HN 0.223 nan 8.230 nan 0.000 0.439 1130 A N 5.793 128.417 122.820 -0.327 0.000 2.302 1130 A HA 0.570 4.890 4.320 0.000 0.000 0.285 1130 A C -1.822 175.328 177.584 -0.723 0.000 1.105 1130 A CA -1.141 50.493 52.037 -0.672 0.000 0.816 1130 A CB -0.013 18.408 19.000 -0.965 0.000 1.067 1130 A HN 0.740 nan 8.150 nan 0.000 0.489 1131 P HA -0.186 nan 4.420 nan 0.000 0.215 1131 P C 0.979 178.277 177.300 -0.004 0.000 1.157 1131 P CA 2.145 65.048 63.100 -0.328 0.000 0.874 1131 P CB -0.146 31.416 31.700 -0.230 0.000 0.790 1132 W N -0.440 121.004 121.300 0.240 0.000 2.525 1132 W HA 0.013 4.674 4.660 0.001 0.000 0.259 1132 W C 0.875 177.438 176.519 0.072 0.000 1.253 1132 W CA 0.589 58.124 57.345 0.317 0.000 1.262 1132 W CB -1.746 27.844 29.460 0.216 0.000 1.122 1132 W HN -0.095 nan 8.180 nan 0.000 0.607 1133 D N 0.863 121.249 120.400 -0.024 0.000 2.349 1133 D HA -0.072 4.568 4.640 0.000 0.000 0.224 1133 D C 1.843 178.080 176.300 -0.106 0.000 1.029 1133 D CA 1.589 55.567 54.000 -0.035 0.000 0.879 1133 D CB -0.136 40.642 40.800 -0.036 0.000 0.906 1133 D HN 0.373 nan 8.370 nan 0.000 0.528 1134 T N -2.101 112.409 114.554 -0.075 0.000 3.113 1134 T HA -0.006 4.344 4.350 0.000 0.000 0.256 1134 T C 1.711 176.178 174.700 -0.389 0.000 1.131 1134 T CA 0.192 62.247 62.100 -0.074 0.000 1.074 1134 T CB 0.328 69.292 68.868 0.160 0.000 0.944 1134 T HN 0.022 nan 8.240 nan 0.000 0.516 1135 K N 1.451 121.318 120.400 -0.888 0.000 2.063 1135 K HA -0.127 4.193 4.320 0.000 0.000 0.208 1135 K C 1.853 178.091 176.600 -0.604 0.000 1.048 1135 K CA 1.466 56.898 56.287 -1.426 0.000 0.928 1135 K CB -0.156 31.408 32.500 -1.560 0.000 0.713 1135 K HN 0.201 nan 8.250 nan 0.000 0.442 1136 N N 0.287 118.766 118.700 -0.368 0.000 2.331 1136 N HA -0.097 4.643 4.740 0.000 0.000 0.180 1136 N C 1.649 177.069 175.510 -0.150 0.000 1.019 1136 N CA 0.774 53.699 53.050 -0.208 0.000 0.881 1136 N CB -0.024 38.378 38.487 -0.141 0.000 0.972 1136 N HN 0.016 nan 8.380 nan 0.000 0.435 1137 V N 0.336 120.164 119.914 -0.143 0.000 2.358 1137 V HA -0.129 3.991 4.120 0.000 0.000 0.246 1137 V C 2.336 178.395 176.094 -0.058 0.000 1.047 1137 V CA 1.052 63.306 62.300 -0.076 0.000 1.035 1137 V CB -0.421 31.372 31.823 -0.050 0.000 0.658 1137 V HN 0.049 nan 8.190 nan 0.000 0.452 1138 V N -0.074 119.789 119.914 -0.087 0.000 2.427 1138 V HA -0.260 3.860 4.120 0.000 0.000 0.248 1138 V C 2.446 178.527 176.094 -0.021 0.000 1.051 1138 V CA 2.181 64.464 62.300 -0.029 0.000 1.048 1138 V CB -0.520 31.305 31.823 0.003 0.000 0.666 1138 V HN 0.650 nan 8.190 nan 0.000 0.456 1139 E N 0.297 120.458 120.200 -0.066 0.000 2.077 1139 E HA -0.260 4.090 4.350 0.000 0.000 0.193 1139 E C 2.286 178.904 176.600 0.029 0.000 0.989 1139 E CA 1.391 57.778 56.400 -0.022 0.000 0.800 1139 E CB -0.020 29.640 29.700 -0.067 0.000 0.746 1139 E HN 0.567 nan 8.360 nan 0.000 0.452 1140 K N 0.199 120.590 120.400 -0.014 0.000 2.032 1140 K HA -0.147 4.174 4.320 0.000 0.000 0.209 1140 K C 2.331 178.990 176.600 0.098 0.000 1.048 1140 K CA 1.250 57.538 56.287 0.002 0.000 0.927 1140 K CB -0.162 32.315 32.500 -0.038 0.000 0.712 1140 K HN 0.210 nan 8.250 nan 0.000 0.441 1141 L N 1.152 122.413 121.223 0.063 0.000 2.017 1141 L HA -0.215 4.125 4.340 0.000 0.000 0.208 1141 L C 2.368 179.289 176.870 0.086 0.000 1.073 1141 L CA 1.428 56.309 54.840 0.069 0.000 0.745 1141 L CB -0.348 41.735 42.059 0.041 0.000 0.894 1141 L HN 0.159 nan 8.230 nan 0.000 0.432 1142 K N -0.539 119.911 120.400 0.083 0.000 2.057 1142 K HA -0.215 4.105 4.320 0.000 0.000 0.207 1142 K C 2.089 178.749 176.600 0.100 0.000 1.049 1142 K CA 1.557 57.887 56.287 0.072 0.000 0.931 1142 K CB -0.317 32.220 32.500 0.063 0.000 0.714 1142 K HN 0.125 nan 8.250 nan 0.000 0.440 1143 F N 1.286 121.231 119.950 -0.007 0.000 2.161 1143 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 1143 F C 1.853 177.652 175.800 -0.001 0.000 1.089 1143 F CA 1.638 59.635 58.000 -0.005 0.000 1.282 1143 F CB -0.234 38.761 39.000 -0.008 0.000 1.010 1143 F HN -0.014 nan 8.300 nan 0.000 0.485 1144 G N -1.200 107.734 108.800 0.224 0.000 2.920 1144 G HA2 0.294 4.254 3.960 0.000 0.000 0.208 1144 G HA3 0.294 4.254 3.960 0.000 0.000 0.208 1144 G C 1.255 176.171 174.900 0.026 0.000 1.159 1144 G CA 0.346 45.520 45.100 0.124 0.000 0.784 1144 G HN 0.938 nan 8.290 nan 0.000 0.535 1145 G N -1.438 107.362 108.800 -0.001 0.000 2.179 1145 G HA2 0.119 4.079 3.960 0.000 0.000 0.220 1145 G HA3 0.119 4.079 3.960 0.000 0.000 0.220 1145 G C 0.524 175.428 174.900 0.006 0.000 0.990 1145 G CA 0.088 45.181 45.100 -0.012 0.000 0.646 1145 G HN 1.307 nan 8.290 nan 0.000 0.517 1146 A N 0.000 122.833 122.820 0.021 0.000 2.492 1146 A HA 0.679 4.999 4.320 0.000 0.000 0.254 1146 A C 1.062 178.651 177.584 0.008 0.000 1.091 1146 A CA 1.196 53.245 52.037 0.020 0.000 0.768 1146 A CB 0.338 19.355 19.000 0.028 0.000 1.028 1146 A HN 0.411 nan 8.150 nan 0.000 0.498 1147 K N 0.590 120.991 120.400 0.001 0.000 2.367 1147 K HA 0.113 4.433 4.320 0.000 0.000 0.195 1147 K C 0.269 176.850 176.600 -0.032 0.000 1.060 1147 K CA 0.453 56.734 56.287 -0.009 0.000 1.022 1147 K CB 0.651 33.149 32.500 -0.003 0.000 0.894 1147 K HN 0.805 nan 8.250 nan 0.000 0.540 1148 E N 1.710 121.887 120.200 -0.038 0.000 2.235 1148 E HA 0.303 4.653 4.350 0.000 0.000 0.252 1148 E C -1.334 175.179 176.600 -0.146 0.000 0.886 1148 E CA -0.309 56.028 56.400 -0.106 0.000 0.767 1148 E CB 0.783 30.467 29.700 -0.026 0.000 1.205 1148 E HN 0.037 nan 8.360 nan 0.000 0.421 1149 I N 4.329 124.738 120.570 -0.268 0.000 2.509 1149 I HA 0.394 4.565 4.170 0.000 0.000 0.293 1149 I C -1.130 174.763 176.117 -0.374 0.000 1.020 1149 I CA -0.903 60.282 61.300 -0.192 0.000 1.088 1149 I CB 1.341 39.303 38.000 -0.063 0.000 1.267 1149 I HN 0.506 nan 8.210 nan 0.000 0.430 1150 Y N 5.384 125.691 120.300 0.011 0.000 2.499 1150 Y HA 0.654 5.204 4.550 0.000 0.000 0.347 1150 Y C -0.528 175.366 175.900 -0.009 0.000 0.987 1150 Y CA -0.832 57.266 58.100 -0.004 0.000 1.044 1150 Y CB 1.955 40.402 38.460 -0.021 0.000 1.245 1150 Y HN 0.256 nan 8.280 nan 0.000 0.461 1151 L N 2.441 123.751 121.223 0.145 0.000 2.356 1151 L HA 0.575 4.916 4.340 0.000 0.000 0.277 1151 L C -0.725 176.154 176.870 0.014 0.000 0.996 1151 L CA -0.561 54.318 54.840 0.064 0.000 0.822 1151 L CB 2.085 44.192 42.059 0.080 0.000 1.256 1151 L HN 0.652 nan 8.230 nan 0.000 0.413 1152 T N 1.301 115.814 114.554 -0.068 0.000 2.770 1152 T HA 0.221 4.571 4.350 0.000 0.000 0.283 1152 T C -0.316 174.279 174.700 -0.176 0.000 0.988 1152 T CA -0.440 61.574 62.100 -0.144 0.000 0.957 1152 T CB 1.507 70.204 68.868 -0.284 0.000 0.930 1152 T HN 0.410 nan 8.240 nan 0.000 0.443 1153 E N 2.786 122.906 120.200 -0.132 0.000 2.259 1153 E HA 0.280 4.630 4.350 0.000 0.000 0.281 1153 E C 0.471 176.929 176.600 -0.237 0.000 1.037 1153 E CA -0.513 55.804 56.400 -0.137 0.000 0.854 1153 E CB 0.445 30.131 29.700 -0.024 0.000 1.051 1153 E HN 0.617 nan 8.360 nan 0.000 0.409 1154 R N 3.066 123.414 120.500 -0.253 0.000 2.615 1154 R HA 0.492 4.832 4.340 0.000 0.000 0.448 1154 R C 0.111 176.286 176.300 -0.208 0.000 1.009 1154 R CA -0.168 55.761 56.100 -0.285 0.000 1.111 1154 R CB 0.051 30.152 30.300 -0.332 0.000 1.461 1154 R HN 0.663 nan 8.270 nan 0.000 0.587 1155 G N -0.041 108.651 108.800 -0.181 0.000 2.662 1155 G HA2 -0.014 3.947 3.960 0.000 0.000 0.686 1155 G HA3 -0.014 3.947 3.960 0.000 0.000 0.686 1155 G C -0.903 173.916 174.900 -0.136 0.000 1.271 1155 G CA -0.448 44.564 45.100 -0.147 0.000 0.816 1155 G HN 0.212 nan 8.290 nan 0.000 0.608 1156 T N 0.859 115.354 114.554 -0.099 0.000 2.893 1156 T HA 0.641 4.991 4.350 0.000 0.000 0.293 1156 T C 0.394 175.110 174.700 0.028 0.000 1.027 1156 T CA -0.022 62.041 62.100 -0.062 0.000 0.988 1156 T CB 1.687 70.506 68.868 -0.082 0.000 1.043 1156 T HN 0.910 nan 8.240 nan 0.000 0.461 1157 T N 3.070 117.661 114.554 0.062 0.000 2.822 1157 T HA 0.129 4.479 4.350 0.000 0.000 0.288 1157 T C -0.704 174.094 174.700 0.163 0.000 0.991 1157 T CA 0.562 62.728 62.100 0.110 0.000 1.176 1157 T CB -0.486 68.447 68.868 0.108 0.000 0.951 1157 T HN 0.421 nan 8.240 nan 0.000 0.526 1158 F N 3.949 123.883 119.950 -0.028 0.000 2.676 1158 F HA 0.523 5.050 4.527 0.000 0.000 0.371 1158 F C 0.705 176.462 175.800 -0.070 0.000 1.141 1158 F CA 0.106 58.076 58.000 -0.050 0.000 1.133 1158 F CB -0.018 38.957 39.000 -0.043 0.000 1.376 1158 F HN 0.937 nan 8.300 nan 0.000 0.491 1159 G N 2.961 111.532 108.800 -0.383 0.000 2.645 1159 G HA2 -0.290 3.670 3.960 0.000 0.000 0.239 1159 G HA3 -0.290 3.670 3.960 0.000 0.000 0.239 1159 G C -1.329 173.397 174.900 -0.291 0.000 1.331 1159 G CA -0.417 44.398 45.100 -0.476 0.000 0.890 1159 G HN 0.525 nan 8.290 nan 0.000 0.572 1160 Y N 1.524 121.798 120.300 -0.044 0.000 2.310 1160 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 1160 Y C 1.492 177.406 175.900 0.024 0.000 1.151 1160 Y CA -0.444 57.654 58.100 -0.003 0.000 1.195 1160 Y CB 0.937 39.392 38.460 -0.009 0.000 1.210 1160 Y HN 0.651 nan 8.280 nan 0.000 0.483 1161 N N 1.764 120.598 118.700 0.223 0.000 2.721 1161 N HA -0.326 4.414 4.740 0.000 0.000 0.249 1161 N C -0.790 174.798 175.510 0.130 0.000 1.072 1161 N CA 1.034 54.173 53.050 0.148 0.000 0.710 1161 N CB -1.097 37.463 38.487 0.121 0.000 0.993 1161 N HN 0.884 nan 8.380 nan 0.000 0.547 1162 N N -0.355 118.428 118.700 0.137 0.000 2.405 1162 N HA 0.538 5.278 4.740 0.000 0.000 0.274 1162 N C -1.490 174.111 175.510 0.152 0.000 1.170 1162 N CA -0.537 52.598 53.050 0.143 0.000 0.848 1162 N CB 1.596 40.190 38.487 0.178 0.000 1.629 1162 N HN -0.023 nan 8.380 nan 0.000 0.481 1163 L N 2.112 123.399 121.223 0.107 0.000 2.381 1163 L HA 0.678 5.019 4.340 0.000 0.000 0.268 1163 L C -0.690 176.169 176.870 -0.018 0.000 0.997 1163 L CA -1.001 53.877 54.840 0.062 0.000 0.818 1163 L CB 2.059 44.127 42.059 0.015 0.000 1.310 1163 L HN 0.278 nan 8.230 nan 0.000 0.416 1164 V N 2.911 122.770 119.914 -0.090 0.000 2.864 1164 V HA 0.565 4.685 4.120 0.000 0.000 0.314 1164 V C -0.750 175.214 176.094 -0.216 0.000 1.073 1164 V CA -0.492 61.657 62.300 -0.253 0.000 0.956 1164 V CB 2.577 34.054 31.823 -0.576 0.000 1.023 1164 V HN 0.413 nan 8.190 nan 0.000 0.435 1165 V N 4.904 124.673 119.914 -0.242 0.000 2.333 1165 V HA 0.372 4.492 4.120 0.000 0.000 0.274 1165 V C -0.350 175.507 176.094 -0.395 0.000 1.028 1165 V CA -0.469 61.614 62.300 -0.361 0.000 0.851 1165 V CB 1.367 32.883 31.823 -0.511 0.000 1.000 1165 V HN 0.918 nan 8.190 nan 0.000 0.456 1166 D N 4.053 124.257 120.400 -0.326 0.000 2.441 1166 D HA 0.239 4.879 4.640 0.000 0.000 0.221 1166 D C 0.713 176.880 176.300 -0.222 0.000 1.156 1166 D CA -0.366 53.518 54.000 -0.194 0.000 0.896 1166 D CB 0.525 41.246 40.800 -0.130 0.000 1.028 1166 D HN 0.400 nan 8.370 nan 0.000 0.509 1167 F N 1.903 121.811 119.950 -0.071 0.000 2.583 1167 F HA -0.024 4.503 4.527 0.000 0.000 0.297 1167 F C 2.223 177.989 175.800 -0.056 0.000 1.131 1167 F CA 0.486 58.441 58.000 -0.075 0.000 1.467 1167 F CB 0.037 38.976 39.000 -0.101 0.000 1.097 1167 F HN 0.284 nan 8.300 nan 0.000 0.586 1168 R N -0.291 120.257 120.500 0.080 0.000 2.237 1168 R HA -0.124 4.216 4.340 0.000 0.000 0.219 1168 R C 2.460 178.777 176.300 0.028 0.000 1.080 1168 R CA 1.231 57.369 56.100 0.064 0.000 0.995 1168 R CB -0.499 29.850 30.300 0.081 0.000 0.875 1168 R HN 0.344 nan 8.270 nan 0.000 0.462 1169 S N 0.566 116.250 115.700 -0.026 0.000 2.402 1169 S HA -0.107 4.363 4.470 0.000 0.000 0.229 1169 S C 1.856 176.423 174.600 -0.055 0.000 1.021 1169 S CA 0.703 58.868 58.200 -0.059 0.000 0.974 1169 S CB -0.126 63.003 63.200 -0.119 0.000 0.800 1169 S HN 0.070 nan 8.310 nan 0.000 0.484 1170 L N 2.749 123.953 121.223 -0.032 0.000 1.970 1170 L HA 0.045 4.385 4.340 0.000 0.000 0.212 1170 L C -0.406 176.415 176.870 -0.082 0.000 1.071 1170 L CA 1.902 56.722 54.840 -0.034 0.000 0.751 1170 L CB -1.567 40.504 42.059 0.020 0.000 0.889 1170 L HN 0.290 nan 8.230 nan 0.000 0.432 1171 P HA -0.110 nan 4.420 nan 0.000 0.221 1171 P C 2.040 179.242 177.300 -0.163 0.000 1.150 1171 P CA 1.407 64.446 63.100 -0.101 0.000 0.800 1171 P CB 0.166 31.833 31.700 -0.054 0.000 0.787 1172 I N -0.472 120.017 120.570 -0.134 0.000 2.163 1172 I HA -0.193 3.977 4.170 0.000 0.000 0.240 1172 I C 2.746 178.544 176.117 -0.532 0.000 1.081 1172 I CA 1.515 62.696 61.300 -0.197 0.000 1.353 1172 I CB -0.626 37.393 38.000 0.032 0.000 1.054 1172 I HN -0.176 nan 8.210 nan 0.000 0.407 1173 M N 0.134 119.514 119.600 -0.367 0.000 2.279 1173 M HA -0.179 4.301 4.480 0.000 0.000 0.264 1173 M C 2.107 178.025 176.300 -0.637 0.000 1.062 1173 M CA 1.233 56.244 55.300 -0.482 0.000 1.099 1173 M CB -0.425 32.118 32.600 -0.094 0.000 1.394 1173 M HN -0.002 nan 8.290 nan 0.000 0.426 1174 K N 1.113 121.265 120.400 -0.413 0.000 2.442 1174 K HA -0.131 4.189 4.320 0.000 0.000 0.198 1174 K C 1.633 178.013 176.600 -0.366 0.000 1.044 1174 K CA 1.351 57.458 56.287 -0.300 0.000 0.948 1174 K CB -0.190 32.193 32.500 -0.194 0.000 0.762 1174 K HN 0.421 nan 8.250 nan 0.000 0.472 1175 Q N -1.334 118.084 119.800 -0.636 0.000 2.224 1175 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 1175 Q C 0.579 176.430 176.000 -0.247 0.000 0.970 1175 Q CA 1.641 57.139 55.803 -0.509 0.000 0.865 1175 Q CB -0.024 28.274 28.738 -0.733 0.000 0.922 1175 Q HN 0.646 nan 8.270 nan 0.000 0.445 1176 W N -2.643 118.660 121.300 0.006 0.000 2.534 1176 W HA 0.699 5.359 4.660 -0.000 0.000 0.339 1176 W C -0.151 176.354 176.519 -0.024 0.000 0.961 1176 W CA -0.186 57.157 57.345 -0.003 0.000 1.545 1176 W CB 0.272 29.737 29.460 0.008 0.000 1.104 1176 W HN -0.116 nan 8.180 nan 0.000 0.538 1177 A N 0.673 123.527 122.820 0.058 0.000 2.566 1177 A HA 0.574 4.894 4.320 0.000 0.000 0.290 1177 A C -1.057 176.498 177.584 -0.049 0.000 1.071 1177 A CA -1.241 50.812 52.037 0.028 0.000 0.658 1177 A CB 0.884 19.950 19.000 0.111 0.000 1.285 1177 A HN 0.024 nan 8.150 nan 0.000 0.427 1178 K N 0.347 120.690 120.400 -0.094 0.000 2.326 1178 K HA 0.488 4.808 4.320 0.000 0.000 0.275 1178 K C -0.772 175.861 176.600 0.055 0.000 1.018 1178 K CA -0.135 56.126 56.287 -0.044 0.000 0.962 1178 K CB 1.103 33.539 32.500 -0.105 0.000 0.953 1178 K HN 0.379 nan 8.250 nan 0.000 0.475 1179 V N 4.761 124.705 119.914 0.050 0.000 2.459 1179 V HA 0.338 4.458 4.120 0.000 0.000 0.295 1179 V C -0.202 175.929 176.094 0.061 0.000 1.029 1179 V CA -0.888 61.442 62.300 0.050 0.000 0.874 1179 V CB 1.386 33.207 31.823 -0.004 0.000 0.985 1179 V HN 0.574 nan 8.190 nan 0.000 0.438 1180 I N 4.235 124.836 120.570 0.051 0.000 2.474 1180 I HA 0.383 4.553 4.170 0.000 0.000 0.294 1180 I C -0.788 175.361 176.117 0.053 0.000 1.005 1180 I CA -0.867 60.442 61.300 0.014 0.000 1.113 1180 I CB 1.692 39.664 38.000 -0.046 0.000 1.289 1180 I HN 0.686 nan 8.210 nan 0.000 0.436 1181 Y N 4.924 125.216 120.300 -0.012 0.000 2.331 1181 Y HA 0.333 4.884 4.550 0.000 0.000 0.338 1181 Y C -0.047 175.874 175.900 0.035 0.000 0.976 1181 Y CA -0.826 57.278 58.100 0.007 0.000 1.137 1181 Y CB 0.869 39.380 38.460 0.085 0.000 1.172 1181 Y HN 0.512 nan 8.280 nan 0.000 0.478 1182 D N 5.225 125.193 120.400 -0.720 0.000 2.393 1182 D HA 0.232 4.872 4.640 0.000 0.000 0.232 1182 D C 0.645 176.446 176.300 -0.832 0.000 1.192 1182 D CA 0.374 54.049 54.000 -0.543 0.000 0.882 1182 D CB 1.197 41.678 40.800 -0.532 0.000 1.038 1182 D HN 0.797 nan 8.370 nan 0.000 0.499 1183 A N 2.908 125.448 122.820 -0.467 0.000 2.014 1183 A HA -0.103 4.217 4.320 0.000 0.000 0.218 1183 A C 1.912 179.484 177.584 -0.020 0.000 1.163 1183 A CA 1.755 53.693 52.037 -0.164 0.000 0.652 1183 A CB -0.255 18.849 19.000 0.173 0.000 0.808 1183 A HN 0.611 nan 8.150 nan 0.000 0.449 1184 T N -4.051 110.494 114.554 -0.014 0.000 3.039 1184 T HA 0.193 4.543 4.350 0.000 0.000 0.250 1184 T C 1.883 176.579 174.700 -0.007 0.000 1.052 1184 T CA 1.018 63.133 62.100 0.025 0.000 1.125 1184 T CB -0.418 68.477 68.868 0.045 0.000 0.908 1184 T HN 0.291 nan 8.240 nan 0.000 0.473 1185 G N 1.241 110.003 108.800 -0.064 0.000 2.448 1185 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 1185 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 1185 G C 1.713 176.549 174.900 -0.107 0.000 1.135 1185 G CA 0.685 45.722 45.100 -0.104 0.000 0.784 1185 G HN 0.524 nan 8.290 nan 0.000 0.543 1186 S N -0.198 115.422 115.700 -0.135 0.000 2.474 1186 S HA -0.050 4.420 4.470 0.000 0.000 0.235 1186 S C 2.115 176.722 174.600 0.011 0.000 0.997 1186 S CA 1.101 59.253 58.200 -0.081 0.000 0.949 1186 S CB 0.100 63.256 63.200 -0.073 0.000 0.766 1186 S HN 0.507 nan 8.310 nan 0.000 0.517 1187 V N 0.244 120.188 119.914 0.049 0.000 3.483 1187 V HA 0.254 4.374 4.120 0.000 0.000 0.301 1187 V C 0.334 176.482 176.094 0.089 0.000 1.389 1187 V CA -0.601 61.763 62.300 0.106 0.000 1.101 1187 V CB -0.870 31.064 31.823 0.186 0.000 0.971 1187 V HN 0.480 nan 8.190 nan 0.000 0.434 1188 Q N 1.232 121.060 119.800 0.047 0.000 2.299 1188 Q HA 0.600 4.941 4.340 0.000 0.000 0.246 1188 Q C -0.738 175.297 176.000 0.058 0.000 0.935 1188 Q CA -0.598 55.233 55.803 0.047 0.000 0.887 1188 Q CB 1.645 30.395 28.738 0.020 0.000 1.223 1188 Q HN 0.509 nan 8.270 nan 0.000 0.439 1189 L N 3.049 124.313 121.223 0.069 0.000 2.321 1189 L HA 0.397 4.737 4.340 0.000 0.000 0.272 1189 L C -2.254 174.663 176.870 0.077 0.000 1.050 1189 L CA -2.349 52.539 54.840 0.079 0.000 0.893 1189 L CB 0.983 43.093 42.059 0.085 0.000 1.272 1189 L HN 0.477 nan 8.230 nan 0.000 0.435 1190 P HA -0.054 nan 4.420 nan 0.000 0.260 1190 P C 1.021 178.375 177.300 0.090 0.000 1.172 1190 P CA 0.743 63.902 63.100 0.099 0.000 0.760 1190 P CB 0.615 32.394 31.700 0.132 0.000 0.773 1191 G N 3.346 112.193 108.800 0.078 0.000 2.212 1191 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 1191 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 1191 G C 1.344 176.275 174.900 0.052 0.000 1.002 1191 G CA 0.456 45.592 45.100 0.059 0.000 0.729 1191 G HN 0.727 nan 8.290 nan 0.000 0.517 1192 G N -1.010 107.825 108.800 0.058 0.000 2.469 1192 G HA2 0.084 4.045 3.960 0.000 0.000 0.220 1192 G HA3 0.084 4.045 3.960 0.000 0.000 0.220 1192 G C 0.878 175.805 174.900 0.044 0.000 1.136 1192 G CA 1.270 46.404 45.100 0.056 0.000 0.759 1192 G HN 0.517 nan 8.290 nan 0.000 0.562 1199 G N -1.344 107.494 108.800 0.064 0.000 2.355 1199 G HA2 0.581 4.541 3.960 0.000 0.000 0.296 1199 G HA3 0.581 4.541 3.960 0.000 0.000 0.296 1199 G C -1.231 173.727 174.900 0.096 0.000 1.507 1199 G CA -0.718 44.430 45.100 0.079 0.000 0.823 1199 G HN 0.734 nan 8.290 nan 0.000 0.569 1200 M N 1.459 121.144 119.600 0.141 0.000 1.987 1200 M HA 0.325 4.805 4.480 0.000 0.000 0.298 1200 M C 1.200 177.569 176.300 0.115 0.000 0.892 1200 M CA -0.676 54.716 55.300 0.153 0.000 0.885 1200 M CB 2.106 34.909 32.600 0.339 0.000 1.469 1200 M HN 0.672 nan 8.290 nan 0.000 0.389 1201 R N 2.060 122.584 120.500 0.040 0.000 2.159 1201 R HA -0.169 4.171 4.340 0.000 0.000 0.237 1201 R C 1.802 178.092 176.300 -0.017 0.000 1.131 1201 R CA 2.250 58.366 56.100 0.027 0.000 0.982 1201 R CB 0.158 30.462 30.300 0.008 0.000 0.868 1201 R HN 0.779 nan 8.270 nan 0.000 0.453 1202 E N -0.751 119.353 120.200 -0.160 0.000 2.333 1202 E HA -0.197 4.153 4.350 0.000 0.000 0.198 1202 E C 0.846 177.241 176.600 -0.342 0.000 1.007 1202 E CA 1.026 57.241 56.400 -0.308 0.000 0.845 1202 E CB -0.187 29.201 29.700 -0.520 0.000 0.766 1202 E HN 0.476 nan 8.360 nan 0.000 0.507 1203 F N 0.425 120.431 119.950 0.094 0.000 2.695 1203 F HA 0.307 4.834 4.527 0.000 0.000 0.303 1203 F C 1.838 177.730 175.800 0.153 0.000 1.091 1203 F CA -0.469 57.595 58.000 0.106 0.000 1.300 1203 F CB 0.164 39.218 39.000 0.090 0.000 1.071 1203 F HN -0.084 nan 8.300 nan 0.000 0.578 1204 I N 0.015 120.754 120.570 0.281 0.000 2.127 1204 I HA -0.370 3.800 4.170 0.000 0.000 0.241 1204 I C 2.470 178.799 176.117 0.354 0.000 1.075 1204 I CA 1.873 63.338 61.300 0.275 0.000 1.334 1204 I CB -0.455 37.651 38.000 0.177 0.000 1.040 1204 I HN 0.201 nan 8.210 nan 0.000 0.405 1205 F N 2.442 122.464 119.950 0.120 0.000 2.075 1205 F HA -0.143 4.384 4.527 0.000 0.000 0.297 1205 F C -0.233 175.624 175.800 0.095 0.000 1.113 1205 F CA 1.037 59.094 58.000 0.094 0.000 1.218 1205 F CB -1.047 37.985 39.000 0.053 0.000 0.984 1205 F HN 0.015 nan 8.300 nan 0.000 0.472 1206 P HA -0.205 nan 4.420 nan 0.000 0.215 1206 P C 1.815 179.141 177.300 0.042 0.000 1.153 1206 P CA 1.640 64.739 63.100 -0.003 0.000 0.853 1206 P CB -0.281 31.465 31.700 0.076 0.000 0.788 1207 L N -1.047 120.282 121.223 0.177 0.000 2.141 1207 L HA -0.067 4.273 4.340 0.000 0.000 0.209 1207 L C 2.782 179.710 176.870 0.098 0.000 1.094 1207 L CA 0.912 55.865 54.840 0.188 0.000 0.763 1207 L CB -0.667 41.621 42.059 0.381 0.000 0.908 1207 L HN -0.106 nan 8.230 nan 0.000 0.437 1208 I N -0.243 120.477 120.570 0.250 0.000 2.439 1208 I HA -0.247 3.923 4.170 0.000 0.000 0.251 1208 I C 2.728 178.899 176.117 0.089 0.000 1.139 1208 I CA 0.993 62.442 61.300 0.248 0.000 1.438 1208 I CB -0.037 38.206 38.000 0.405 0.000 1.085 1208 I HN 0.220 nan 8.210 nan 0.000 0.427 1209 R N 0.578 121.107 120.500 0.049 0.000 2.075 1209 R HA -0.113 4.227 4.340 0.000 0.000 0.232 1209 R C 2.355 178.558 176.300 -0.163 0.000 1.126 1209 R CA 1.363 57.431 56.100 -0.054 0.000 0.963 1209 R CB -0.470 29.732 30.300 -0.163 0.000 0.858 1209 R HN 0.405 nan 8.270 nan 0.000 0.435 1210 A N 1.545 124.191 122.820 -0.289 0.000 1.902 1210 A HA -0.126 4.195 4.320 0.000 0.000 0.217 1210 A C 2.422 179.662 177.584 -0.574 0.000 1.181 1210 A CA 1.698 53.395 52.037 -0.566 0.000 0.623 1210 A CB -0.645 17.755 19.000 -1.000 0.000 0.818 1210 A HN 0.385 nan 8.150 nan 0.000 0.443 1211 A N -0.009 122.558 122.820 -0.422 0.000 1.883 1211 A HA -0.093 4.227 4.320 0.000 0.000 0.217 1211 A C 2.322 179.869 177.584 -0.061 0.000 1.186 1211 A CA 2.622 54.546 52.037 -0.189 0.000 0.624 1211 A CB -1.340 17.438 19.000 -0.369 0.000 0.822 1211 A HN 1.174 nan 8.150 nan 0.000 0.444 1212 V N -2.785 117.119 119.914 -0.016 0.000 2.667 1212 V HA 0.096 4.216 4.120 0.000 0.000 0.252 1212 V C 2.455 178.601 176.094 0.087 0.000 1.065 1212 V CA 1.573 63.904 62.300 0.052 0.000 1.083 1212 V CB -1.307 30.529 31.823 0.020 0.000 0.692 1212 V HN 0.513 nan 8.190 nan 0.000 0.468 1213 A N 0.491 123.312 122.820 0.002 0.000 1.929 1213 A HA -0.000 4.320 4.320 0.000 0.000 0.216 1213 A C 2.336 179.979 177.584 0.098 0.000 1.176 1213 A CA 1.865 53.928 52.037 0.043 0.000 0.628 1213 A CB -0.666 18.289 19.000 -0.074 0.000 0.816 1213 A HN 0.406 nan 8.150 nan 0.000 0.444 1214 V N -0.743 119.147 119.914 -0.039 0.000 2.307 1214 V HA 0.233 4.353 4.120 0.000 0.000 0.245 1214 V C 1.351 177.370 176.094 -0.126 0.000 1.045 1214 V CA 1.422 63.695 62.300 -0.045 0.000 1.024 1214 V CB -1.286 30.501 31.823 -0.059 0.000 0.651 1214 V HN 1.275 nan 8.190 nan 0.000 0.449 1215 G N -0.398 108.261 108.800 -0.236 0.000 3.400 1215 G HA2 0.075 4.035 3.960 0.000 0.000 0.679 1215 G HA3 0.075 4.035 3.960 0.000 0.000 0.679 1215 G C -0.744 173.959 174.900 -0.329 0.000 1.239 1215 G CA -0.661 44.015 45.100 -0.708 0.000 1.049 1215 G HN 1.027 nan 8.290 nan 0.000 0.539 1216 C N 0.348 119.568 119.300 -0.133 0.000 3.285 1216 C HA 0.879 5.339 4.460 0.000 0.000 0.320 1216 C C 0.638 175.700 174.990 0.120 0.000 1.411 1216 C CA -0.517 58.510 59.018 0.015 0.000 1.429 1216 C CB 1.896 29.702 27.740 0.109 0.000 1.812 1216 C HN 0.643 nan 8.230 nan 0.000 0.454 1217 D N 0.275 120.706 120.400 0.053 0.000 2.350 1217 D HA 0.388 5.028 4.640 0.000 0.000 0.213 1217 D C 0.781 176.892 176.300 -0.315 0.000 1.031 1217 D CA 1.297 55.308 54.000 0.019 0.000 0.861 1217 D CB 0.908 41.737 40.800 0.048 0.000 0.926 1217 D HN 1.068 nan 8.370 nan 0.000 0.520 1218 G N 0.107 108.628 108.800 -0.464 0.000 2.356 1218 G HA2 0.409 4.369 3.960 0.000 0.000 0.294 1218 G HA3 0.409 4.369 3.960 0.000 0.000 0.294 1218 G C -1.464 173.197 174.900 -0.398 0.000 1.423 1218 G CA -0.412 44.112 45.100 -0.961 0.000 0.806 1218 G HN 0.044 nan 8.290 nan 0.000 0.527 1219 V N -2.285 117.432 119.914 -0.328 0.000 2.914 1219 V HA 0.915 5.035 4.120 0.000 0.000 0.314 1219 V C -1.204 174.883 176.094 -0.011 0.000 1.084 1219 V CA -1.259 61.046 62.300 0.009 0.000 0.963 1219 V CB 1.968 33.901 31.823 0.184 0.000 1.025 1219 V HN 1.249 nan 8.190 nan 0.000 0.432 1220 F N 3.785 123.651 119.950 -0.140 0.000 2.493 1220 F HA 0.886 5.413 4.527 0.000 0.000 0.329 1220 F C -0.569 175.145 175.800 -0.143 0.000 1.126 1220 F CA -0.972 56.927 58.000 -0.169 0.000 0.937 1220 F CB 1.945 40.824 39.000 -0.202 0.000 1.146 1220 F HN 0.612 nan 8.300 nan 0.000 0.442 1221 M N 5.736 125.137 119.600 -0.333 0.000 2.224 1221 M HA 0.295 4.775 4.480 0.000 0.000 0.281 1221 M C -1.168 174.945 176.300 -0.311 0.000 1.025 1221 M CA -0.533 54.656 55.300 -0.185 0.000 0.954 1221 M CB 2.511 35.053 32.600 -0.096 0.000 1.639 1221 M HN 0.507 nan 8.290 nan 0.000 0.461 1222 E N 1.794 121.895 120.200 -0.164 0.000 2.229 1222 E HA 0.373 4.723 4.350 0.000 0.000 0.283 1222 E C -0.502 176.049 176.600 -0.082 0.000 1.030 1222 E CA -0.167 56.143 56.400 -0.149 0.000 0.836 1222 E CB 1.845 31.529 29.700 -0.026 0.000 1.068 1222 E HN 0.452 nan 8.360 nan 0.000 0.401 1223 T N 2.438 116.937 114.554 -0.091 0.000 2.900 1223 T HA 0.256 4.606 4.350 0.000 0.000 0.295 1223 T C -1.577 173.144 174.700 0.035 0.000 1.044 1223 T CA -0.630 61.454 62.100 -0.027 0.000 0.995 1223 T CB 1.213 70.049 68.868 -0.055 0.000 1.072 1223 T HN 0.447 nan 8.240 nan 0.000 0.473 1224 H N 3.295 122.342 119.070 -0.039 0.000 2.894 1224 H HA 0.368 4.924 4.556 0.000 0.000 0.367 1224 H C -2.436 172.884 175.328 -0.014 0.000 1.144 1224 H CA -1.718 54.317 56.048 -0.021 0.000 1.180 1224 H CB 2.702 32.453 29.762 -0.018 0.000 1.758 1224 H HN 0.326 nan 8.280 nan 0.000 0.541 1225 P HA -0.094 nan 4.420 nan 0.000 0.216 1225 P C -0.697 176.717 177.300 0.191 0.000 1.150 1225 P CA 1.508 64.669 63.100 0.102 0.000 0.843 1225 P CB 0.408 32.114 31.700 0.011 0.000 0.787 1226 E N -2.532 117.904 120.200 0.393 0.000 2.923 1226 E HA 0.152 4.502 4.350 0.000 0.000 0.266 1226 E C -2.256 174.294 176.600 -0.084 0.000 1.157 1226 E CA -1.566 54.913 56.400 0.133 0.000 0.795 1226 E CB 1.063 30.818 29.700 0.092 0.000 1.454 1226 E HN 0.063 nan 8.360 nan 0.000 0.386 1227 P HA -0.313 nan 4.420 nan 0.000 0.218 1227 P C 1.239 178.413 177.300 -0.211 0.000 1.152 1227 P CA 1.483 64.456 63.100 -0.212 0.000 0.857 1227 P CB 0.156 31.814 31.700 -0.069 0.000 0.787 1228 E N 0.333 120.459 120.200 -0.123 0.000 2.267 1228 E HA -0.201 4.149 4.350 0.000 0.000 0.197 1228 E C 1.151 177.685 176.600 -0.110 0.000 0.998 1228 E CA 1.182 57.529 56.400 -0.090 0.000 0.830 1228 E CB -0.620 29.050 29.700 -0.050 0.000 0.751 1228 E HN 0.304 nan 8.360 nan 0.000 0.491 1229 K N 0.422 120.725 120.400 -0.161 0.000 2.358 1229 K HA 0.318 4.638 4.320 0.000 0.000 0.200 1229 K C 0.296 176.762 176.600 -0.222 0.000 1.030 1229 K CA 0.068 56.271 56.287 -0.140 0.000 1.097 1229 K CB 1.066 33.526 32.500 -0.066 0.000 0.862 1229 K HN 0.113 nan 8.250 nan 0.000 0.534 1230 A N 1.031 123.611 122.820 -0.400 0.000 2.507 1230 A HA 0.076 4.396 4.320 0.000 0.000 0.235 1230 A C 0.897 178.376 177.584 -0.176 0.000 1.070 1230 A CA 0.075 51.868 52.037 -0.406 0.000 0.768 1230 A CB 0.133 18.870 19.000 -0.439 0.000 1.011 1230 A HN 0.302 nan 8.150 nan 0.000 0.502 1231 L N 0.893 122.032 121.223 -0.139 0.000 2.592 1231 L HA 0.133 4.473 4.340 0.000 0.000 0.227 1231 L C 0.621 177.512 176.870 0.035 0.000 1.127 1231 L CA 0.786 55.542 54.840 -0.140 0.000 0.884 1231 L CB -0.478 41.262 42.059 -0.533 0.000 1.065 1231 L HN 0.816 nan 8.230 nan 0.000 0.457 1232 S N -2.923 112.800 115.700 0.040 0.000 2.537 1232 S HA 0.293 4.763 4.470 0.000 0.000 0.271 1232 S C -0.565 174.052 174.600 0.029 0.000 1.148 1232 S CA -0.864 57.379 58.200 0.072 0.000 0.868 1232 S CB 1.845 65.123 63.200 0.131 0.000 1.115 1232 S HN 0.137 nan 8.310 nan 0.000 0.461 1233 D N 0.574 120.988 120.400 0.023 0.000 2.701 1233 D HA -0.186 4.454 4.640 0.000 0.000 0.235 1233 D C 1.198 177.491 176.300 -0.012 0.000 1.155 1233 D CA 1.068 55.075 54.000 0.011 0.000 0.649 1233 D CB -1.248 39.564 40.800 0.019 0.000 1.050 1233 D HN 0.914 nan 8.370 nan 0.000 0.425 1234 A N -0.569 122.234 122.820 -0.029 0.000 2.067 1234 A HA -0.094 4.226 4.320 0.000 0.000 0.219 1234 A C 2.241 179.803 177.584 -0.038 0.000 1.158 1234 A CA 1.538 53.537 52.037 -0.063 0.000 0.661 1234 A CB 0.121 19.079 19.000 -0.070 0.000 0.801 1234 A HN 0.279 nan 8.150 nan 0.000 0.452 1235 S N -1.026 114.667 115.700 -0.010 0.000 2.558 1235 S HA -0.002 4.468 4.470 0.000 0.000 0.217 1235 S C 1.631 176.241 174.600 0.016 0.000 0.975 1235 S CA 1.206 59.409 58.200 0.005 0.000 0.912 1235 S CB 0.003 63.215 63.200 0.020 0.000 0.776 1235 S HN 0.897 nan 8.310 nan 0.000 0.526 1236 T N -1.763 112.800 114.554 0.014 0.000 2.969 1236 T HA 0.231 4.581 4.350 0.000 0.000 0.258 1236 T C 0.347 175.060 174.700 0.021 0.000 0.962 1236 T CA -0.331 61.785 62.100 0.027 0.000 0.903 1236 T CB -0.064 68.824 68.868 0.032 0.000 1.177 1236 T HN 0.117 nan 8.240 nan 0.000 0.511 1237 Q N 1.432 121.237 119.800 0.009 0.000 2.300 1237 Q HA 0.356 4.696 4.340 0.000 0.000 0.280 1237 Q C -0.714 175.294 176.000 0.013 0.000 1.033 1237 Q CA -0.388 55.423 55.803 0.013 0.000 0.903 1237 Q CB 1.089 29.839 28.738 0.021 0.000 1.195 1237 Q HN 0.352 nan 8.270 nan 0.000 0.386 1238 L N 5.537 126.766 121.223 0.010 0.000 2.367 1238 L HA 0.251 4.592 4.340 0.000 0.000 0.275 1238 L C -2.353 174.523 176.870 0.010 0.000 1.129 1238 L CA -1.493 53.349 54.840 0.002 0.000 0.839 1238 L CB 0.648 42.699 42.059 -0.014 0.000 1.133 1238 L HN 0.384 nan 8.230 nan 0.000 0.453 1239 P HA -0.047 nan 4.420 nan 0.000 0.263 1239 P C 0.426 177.731 177.300 0.008 0.000 1.195 1239 P CA -0.102 63.009 63.100 0.018 0.000 0.762 1239 P CB 0.634 32.338 31.700 0.006 0.000 0.799 1240 L N 4.888 126.123 121.223 0.019 0.000 2.081 1240 L HA -0.255 4.085 4.340 0.000 0.000 0.212 1240 L C 2.058 178.925 176.870 -0.005 0.000 1.080 1240 L CA 2.531 57.371 54.840 0.000 0.000 0.754 1240 L CB -1.391 40.665 42.059 -0.005 0.000 0.893 1240 L HN 0.398 nan 8.230 nan 0.000 0.433 1241 S N -1.792 113.906 115.700 -0.002 0.000 2.442 1241 S HA -0.241 4.229 4.470 0.000 0.000 0.236 1241 S C 1.779 176.373 174.600 -0.011 0.000 1.007 1241 S CA 1.281 59.478 58.200 -0.004 0.000 0.965 1241 S CB -0.556 62.644 63.200 -0.001 0.000 0.773 1241 S HN 0.726 nan 8.310 nan 0.000 0.504 1242 Q N -0.263 119.523 119.800 -0.023 0.000 2.392 1242 Q HA 0.293 4.633 4.340 0.000 0.000 0.203 1242 Q C 1.783 177.743 176.000 -0.067 0.000 0.917 1242 Q CA 0.049 55.821 55.803 -0.053 0.000 0.939 1242 Q CB -0.124 28.570 28.738 -0.073 0.000 1.063 1242 Q HN 0.449 nan 8.270 nan 0.000 0.516 1243 L N 1.537 122.742 121.223 -0.030 0.000 2.012 1243 L HA -0.233 4.108 4.340 0.000 0.000 0.210 1243 L C 2.181 179.068 176.870 0.027 0.000 1.073 1243 L CA 1.966 56.799 54.840 -0.011 0.000 0.748 1243 L CB -0.397 41.673 42.059 0.020 0.000 0.891 1243 L HN 0.222 nan 8.230 nan 0.000 0.431 1244 E N -0.986 119.261 120.200 0.079 0.000 2.038 1244 E HA -0.232 4.119 4.350 0.000 0.000 0.195 1244 E C 2.070 178.750 176.600 0.134 0.000 1.000 1244 E CA 1.328 57.843 56.400 0.191 0.000 0.803 1244 E CB -0.542 29.258 29.700 0.166 0.000 0.750 1244 E HN 0.615 nan 8.360 nan 0.000 0.448 1245 G N 1.472 110.294 108.800 0.038 0.000 2.440 1245 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 1245 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 1245 G C 1.561 176.398 174.900 -0.105 0.000 1.154 1245 G CA 0.848 45.943 45.100 -0.008 0.000 0.767 1245 G HN 0.219 nan 8.290 nan 0.000 0.552 1246 I N 1.086 121.522 120.570 -0.224 0.000 2.179 1246 I HA -0.101 4.069 4.170 0.000 0.000 0.242 1246 I C 2.839 178.866 176.117 -0.148 0.000 1.088 1246 I CA 0.899 61.996 61.300 -0.338 0.000 1.357 1246 I CB -0.981 36.821 38.000 -0.330 0.000 1.051 1246 I HN 0.197 nan 8.210 nan 0.000 0.409 1247 I N 0.605 121.088 120.570 -0.145 0.000 2.179 1247 I HA -0.300 3.870 4.170 0.000 0.000 0.242 1247 I C 2.590 178.494 176.117 -0.355 0.000 1.088 1247 I CA 1.430 62.569 61.300 -0.269 0.000 1.357 1247 I CB -0.388 37.358 38.000 -0.424 0.000 1.051 1247 I HN 0.199 nan 8.210 nan 0.000 0.409 1248 E N 1.653 121.710 120.200 -0.238 0.000 2.085 1248 E HA -0.233 4.117 4.350 0.000 0.000 0.194 1248 E C 2.082 178.671 176.600 -0.019 0.000 0.994 1248 E CA 1.896 58.261 56.400 -0.058 0.000 0.801 1248 E CB -0.208 29.597 29.700 0.174 0.000 0.743 1248 E HN 0.417 nan 8.360 nan 0.000 0.453 1249 A N 1.193 124.032 122.820 0.031 0.000 1.877 1249 A HA -0.144 4.176 4.320 0.000 0.000 0.216 1249 A C 2.404 180.027 177.584 0.065 0.000 1.186 1249 A CA 1.875 53.983 52.037 0.117 0.000 0.620 1249 A CB -1.059 18.146 19.000 0.341 0.000 0.822 1249 A HN 0.549 nan 8.150 nan 0.000 0.443 1250 I N -2.792 117.795 120.570 0.028 0.000 2.493 1250 I HA -0.120 4.050 4.170 0.000 0.000 0.254 1250 I C 2.081 178.089 176.117 -0.183 0.000 1.160 1250 I CA 1.125 62.405 61.300 -0.034 0.000 1.445 1250 I CB -0.459 37.545 38.000 0.008 0.000 1.086 1250 I HN 0.194 nan 8.210 nan 0.000 0.433 1251 L N 1.086 122.180 121.223 -0.215 0.000 2.093 1251 L HA -0.122 4.218 4.340 0.000 0.000 0.208 1251 L C 2.680 179.464 176.870 -0.143 0.000 1.085 1251 L CA 1.479 56.169 54.840 -0.249 0.000 0.755 1251 L CB -0.526 41.412 42.059 -0.202 0.000 0.904 1251 L HN 0.286 nan 8.230 nan 0.000 0.435 1252 E N 0.293 120.448 120.200 -0.075 0.000 2.072 1252 E HA -0.194 4.156 4.350 0.000 0.000 0.191 1252 E C 2.271 178.840 176.600 -0.052 0.000 0.985 1252 E CA 1.155 57.531 56.400 -0.040 0.000 0.801 1252 E CB -0.039 29.660 29.700 -0.001 0.000 0.750 1252 E HN 0.467 nan 8.360 nan 0.000 0.452 1253 I N 0.782 121.322 120.570 -0.051 0.000 2.315 1253 I HA -0.243 3.928 4.170 0.000 0.000 0.248 1253 I C 2.709 178.790 176.117 -0.060 0.000 1.117 1253 I CA 0.867 62.139 61.300 -0.046 0.000 1.404 1253 I CB -0.218 37.761 38.000 -0.033 0.000 1.071 1253 I HN 0.033 nan 8.210 nan 0.000 0.419 1254 R N 1.245 121.686 120.500 -0.099 0.000 2.083 1254 R HA -0.263 4.078 4.340 0.000 0.000 0.237 1254 R C 2.233 178.450 176.300 -0.138 0.000 1.137 1254 R CA 2.039 58.083 56.100 -0.093 0.000 0.951 1254 R CB -0.179 29.964 30.300 -0.262 0.000 0.851 1254 R HN 0.191 nan 8.270 nan 0.000 0.434 1255 E N 0.140 120.260 120.200 -0.134 0.000 2.038 1255 E HA -0.171 4.179 4.350 0.000 0.000 0.195 1255 E C 1.829 178.342 176.600 -0.145 0.000 1.000 1255 E CA 1.633 57.955 56.400 -0.129 0.000 0.803 1255 E CB -0.440 29.208 29.700 -0.086 0.000 0.750 1255 E HN 0.219 nan 8.360 nan 0.000 0.448 1256 V N -0.159 119.693 119.914 -0.102 0.000 2.667 1256 V HA -0.077 4.043 4.120 0.000 0.000 0.252 1256 V C 1.946 178.000 176.094 -0.068 0.000 1.065 1256 V CA 1.950 64.206 62.300 -0.072 0.000 1.083 1256 V CB -0.311 31.496 31.823 -0.028 0.000 0.692 1256 V HN 0.435 nan 8.190 nan 0.000 0.468 1257 A N -0.175 122.579 122.820 -0.110 0.000 2.030 1257 A HA -0.034 4.286 4.320 0.000 0.000 0.215 1257 A C 2.453 179.726 177.584 -0.518 0.000 1.164 1257 A CA 1.377 53.355 52.037 -0.098 0.000 0.697 1257 A CB -0.611 18.393 19.000 0.007 0.000 0.827 1257 A HN 0.788 nan 8.150 nan 0.000 0.457 1258 S N 1.889 117.105 115.700 -0.807 0.000 2.392 1258 S HA -0.328 4.142 4.470 0.000 0.000 0.232 1258 S C 1.875 176.021 174.600 -0.756 0.000 1.041 1258 S CA 1.806 59.276 58.200 -1.216 0.000 1.026 1258 S CB -0.679 62.178 63.200 -0.571 0.000 0.845 1258 S HN 0.786 nan 8.310 nan 0.000 0.465 1259 K N 0.278 120.329 120.400 -0.581 0.000 2.362 1259 K HA -0.084 4.237 4.320 0.000 0.000 0.200 1259 K C 1.173 177.434 176.600 -0.564 0.000 1.046 1259 K CA 1.289 57.242 56.287 -0.557 0.000 0.952 1259 K CB -0.522 31.577 32.500 -0.669 0.000 0.753 1259 K HN 0.607 nan 8.250 nan 0.000 0.466 1260 Y N 0.176 120.364 120.300 -0.187 0.000 2.457 1260 Y HA 0.176 4.726 4.550 0.000 0.000 0.263 1260 Y C 0.090 176.027 175.900 0.061 0.000 1.164 1260 Y CA -0.970 57.093 58.100 -0.063 0.000 1.274 1260 Y CB 0.100 38.528 38.460 -0.054 0.000 1.097 1260 Y HN -0.085 nan 8.280 nan 0.000 0.523 1261 Y N 2.333 122.677 120.300 0.072 0.000 2.721 1261 Y HA -0.010 4.540 4.550 0.000 0.000 0.329 1261 Y C 0.510 176.430 175.900 0.033 0.000 1.211 1261 Y CA -0.790 57.338 58.100 0.046 0.000 1.512 1261 Y CB 0.355 38.828 38.460 0.021 0.000 1.249 1261 Y HN 0.091 nan 8.280 nan 0.000 0.549 1262 E N 1.707 122.018 120.200 0.186 0.000 2.383 1262 E HA 0.099 4.449 4.350 0.000 0.000 0.264 1262 E C -0.342 176.297 176.600 0.066 0.000 1.050 1262 E CA -0.043 56.416 56.400 0.098 0.000 0.896 1262 E CB 0.549 30.285 29.700 0.060 0.000 0.982 1262 E HN 0.403 nan 8.360 nan 0.000 0.424 1263 T N 2.805 117.387 114.554 0.046 0.000 2.856 1263 T HA 0.393 4.743 4.350 0.000 0.000 0.292 1263 T C 0.697 175.401 174.700 0.006 0.000 0.980 1263 T CA -0.603 61.514 62.100 0.028 0.000 1.091 1263 T CB 0.124 69.007 68.868 0.025 0.000 0.936 1263 T HN 0.372 nan 8.240 nan 0.000 0.503 1264 I N 0.000 120.564 120.570 -0.010 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 1264 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494