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 1p1x_1_B DATA FIRST_RESID 1000 DATA SEQUENCE HMTDLKASSL RALKLMDLTT LNDDDTDEKV IALCHQAKTP VGNTAAICIY DATA SEQUENCE PRFIPIARKT LKEQGTPEIR IATVTNFPHG NDDIDIALAE TRAAIAYGAD DATA SEQUENCE EVDVVFPYRA LMAGNEQVGF DLVKACKEAC AAANVLLKVI IETGELKDEA DATA SEQUENCE LIRKASEISI KAGADFIKTS TGKVAVNATP ESARIMMEVI RDMGVEKTVG DATA SEQUENCE FKPAGGVRTA EDAQKYLAIA DELFGADWAD ARHYRFGASS LLASLLKALG DATA SEQUENCE H 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 1000 H HA 0.000 nan 4.556 nan 0.000 0.296 1000 H C 0.000 175.334 175.328 0.010 0.000 0.993 1000 H CA 0.000 56.053 56.048 0.009 0.000 1.023 1000 H CB 0.000 29.766 29.762 0.007 0.000 1.292 1001 M N 4.036 123.378 119.600 -0.430 0.000 2.294 1001 M HA 0.250 4.730 4.480 0.000 0.000 0.335 1001 M C 0.312 176.328 176.300 -0.473 0.000 1.079 1001 M CA -0.777 54.343 55.300 -0.300 0.000 0.982 1001 M CB 1.352 33.854 32.600 -0.163 0.000 1.651 1001 M HN 0.876 nan 8.290 nan 0.000 0.437 1002 T N -1.292 113.160 114.554 -0.170 0.000 2.791 1002 T HA 0.036 4.386 4.350 0.000 0.000 0.323 1002 T C 0.767 175.418 174.700 -0.082 0.000 1.082 1002 T CA -0.220 61.840 62.100 -0.067 0.000 1.084 1002 T CB 0.756 69.639 68.868 0.024 0.000 0.992 1002 T HN 0.539 nan 8.240 nan 0.000 0.547 1003 D N 0.170 120.549 120.400 -0.036 0.000 2.123 1003 D HA -0.081 4.560 4.640 0.000 0.000 0.196 1003 D C 1.878 178.170 176.300 -0.014 0.000 0.992 1003 D CA 0.805 54.790 54.000 -0.025 0.000 0.833 1003 D CB -0.353 40.446 40.800 -0.002 0.000 0.954 1003 D HN 0.459 nan 8.370 nan 0.000 0.455 1004 L N 0.914 122.134 121.223 -0.006 0.000 2.093 1004 L HA -0.109 4.231 4.340 0.000 0.000 0.208 1004 L C 1.866 178.732 176.870 -0.006 0.000 1.085 1004 L CA 1.704 56.542 54.840 -0.002 0.000 0.755 1004 L CB -0.187 41.873 42.059 0.002 0.000 0.904 1004 L HN -0.135 nan 8.230 nan 0.000 0.435 1005 K N -0.746 119.647 120.400 -0.012 0.000 2.025 1005 K HA -0.057 4.263 4.320 0.000 0.000 0.207 1005 K C 2.100 178.692 176.600 -0.013 0.000 1.049 1005 K CA 1.233 57.514 56.287 -0.010 0.000 0.933 1005 K CB -0.353 32.141 32.500 -0.011 0.000 0.714 1005 K HN 0.446 nan 8.250 nan 0.000 0.438 1006 A N 1.552 124.355 122.820 -0.030 0.000 1.877 1006 A HA -0.199 4.121 4.320 0.000 0.000 0.216 1006 A C 2.226 179.808 177.584 -0.002 0.000 1.186 1006 A CA 2.269 54.292 52.037 -0.024 0.000 0.620 1006 A CB -0.776 18.198 19.000 -0.043 0.000 0.822 1006 A HN 0.420 nan 8.150 nan 0.000 0.443 1007 S N -0.347 115.355 115.700 0.003 0.000 2.382 1007 S HA -0.136 4.335 4.470 0.000 0.000 0.228 1007 S C 2.023 176.633 174.600 0.016 0.000 1.027 1007 S CA 1.729 59.941 58.200 0.020 0.000 0.991 1007 S CB -0.703 62.512 63.200 0.026 0.000 0.823 1007 S HN 0.439 nan 8.310 nan 0.000 0.469 1008 S N 1.888 117.588 115.700 -0.000 0.000 2.368 1008 S HA 0.081 4.551 4.470 0.000 0.000 0.224 1008 S C 1.730 176.329 174.600 -0.002 0.000 1.029 1008 S CA 1.057 59.248 58.200 -0.014 0.000 0.988 1008 S CB -0.618 62.575 63.200 -0.012 0.000 0.838 1008 S HN 0.424 nan 8.310 nan 0.000 0.462 1009 L N 2.222 123.450 121.223 0.008 0.000 2.046 1009 L HA 0.010 4.350 4.340 0.000 0.000 0.208 1009 L C 2.344 179.229 176.870 0.024 0.000 1.077 1009 L CA 1.696 56.544 54.840 0.013 0.000 0.747 1009 L CB -0.559 41.506 42.059 0.011 0.000 0.896 1009 L HN 0.147 nan 8.230 nan 0.000 0.432 1010 R N -0.665 119.855 120.500 0.033 0.000 2.083 1010 R HA -0.190 4.150 4.340 0.000 0.000 0.237 1010 R C 2.159 178.520 176.300 0.101 0.000 1.137 1010 R CA 1.593 57.726 56.100 0.055 0.000 0.951 1010 R CB -0.444 29.888 30.300 0.053 0.000 0.851 1010 R HN 0.502 nan 8.270 nan 0.000 0.434 1011 A N 1.269 124.154 122.820 0.109 0.000 1.902 1011 A HA -0.174 4.146 4.320 0.000 0.000 0.217 1011 A C 2.187 179.841 177.584 0.117 0.000 1.181 1011 A CA 1.386 53.524 52.037 0.169 0.000 0.623 1011 A CB -0.677 18.271 19.000 -0.086 0.000 0.818 1011 A HN 0.485 nan 8.150 nan 0.000 0.443 1012 L N -0.422 120.821 121.223 0.035 0.000 2.013 1012 L HA -0.215 4.125 4.340 0.000 0.000 0.212 1012 L C 2.141 179.041 176.870 0.050 0.000 1.073 1012 L CA 2.142 56.995 54.840 0.022 0.000 0.753 1012 L CB -0.253 41.805 42.059 -0.002 0.000 0.890 1012 L HN 0.319 nan 8.230 nan 0.000 0.432 1013 K N -0.431 120.003 120.400 0.057 0.000 2.504 1013 K HA -0.002 4.319 4.320 0.000 0.000 0.195 1013 K C 1.431 178.076 176.600 0.076 0.000 1.036 1013 K CA 0.543 56.859 56.287 0.050 0.000 0.984 1013 K CB 0.057 32.578 32.500 0.036 0.000 0.788 1013 K HN 0.413 nan 8.250 nan 0.000 0.488 1014 L N 0.221 121.530 121.223 0.142 0.000 2.693 1014 L HA 0.229 4.569 4.340 0.000 0.000 0.235 1014 L C 0.472 177.453 176.870 0.185 0.000 1.127 1014 L CA -0.325 54.625 54.840 0.183 0.000 0.914 1014 L CB 0.097 42.326 42.059 0.284 0.000 1.193 1014 L HN 0.131 nan 8.230 nan 0.000 0.502 1015 M N 0.502 120.193 119.600 0.151 0.000 2.233 1015 M HA 0.076 4.556 4.480 0.000 0.000 0.350 1015 M C -0.583 175.727 176.300 0.016 0.000 1.176 1015 M CA 0.141 55.512 55.300 0.119 0.000 1.150 1015 M CB 0.750 33.391 32.600 0.068 0.000 1.530 1015 M HN -0.086 nan 8.290 nan 0.000 0.459 1016 D N 3.925 124.311 120.400 -0.025 0.000 2.479 1016 D HA 0.246 4.887 4.640 0.000 0.000 0.218 1016 D C -0.723 175.532 176.300 -0.074 0.000 1.131 1016 D CA -0.358 53.589 54.000 -0.089 0.000 0.916 1016 D CB 0.278 40.982 40.800 -0.161 0.000 1.022 1016 D HN 0.265 nan 8.370 nan 0.000 0.515 1017 L N 2.485 123.669 121.223 -0.066 0.000 2.418 1017 L HA 0.216 4.557 4.340 0.000 0.000 0.274 1017 L C -0.141 176.672 176.870 -0.095 0.000 1.135 1017 L CA 0.589 55.390 54.840 -0.065 0.000 0.870 1017 L CB 0.425 42.451 42.059 -0.055 0.000 1.154 1017 L HN 0.121 nan 8.230 nan 0.000 0.462 1018 T N 3.548 118.043 114.554 -0.097 0.000 2.829 1018 T HA 0.492 4.842 4.350 0.000 0.000 0.280 1018 T C -0.398 174.222 174.700 -0.132 0.000 0.999 1018 T CA -0.464 61.557 62.100 -0.132 0.000 0.983 1018 T CB 1.405 70.196 68.868 -0.127 0.000 0.968 1018 T HN 0.662 nan 8.240 nan 0.000 0.446 1019 T N 3.355 117.805 114.554 -0.173 0.000 2.949 1019 T HA 0.599 4.949 4.350 0.000 0.000 0.300 1019 T C -1.274 173.282 174.700 -0.239 0.000 0.988 1019 T CA -0.579 61.423 62.100 -0.164 0.000 0.993 1019 T CB 0.079 68.852 68.868 -0.158 0.000 0.984 1019 T HN 0.452 nan 8.240 nan 0.000 0.442 1020 L N 6.010 127.105 121.223 -0.213 0.000 2.480 1020 L HA 0.525 4.865 4.340 0.000 0.000 0.253 1020 L C -0.415 176.496 176.870 0.068 0.000 1.324 1020 L CA -0.728 53.899 54.840 -0.354 0.000 0.916 1020 L CB 0.613 42.358 42.059 -0.523 0.000 1.160 1020 L HN 0.497 nan 8.230 nan 0.000 0.503 1021 N N -0.084 118.741 118.700 0.209 0.000 2.265 1021 N HA 0.263 5.003 4.740 0.000 0.000 0.300 1021 N C -0.058 175.615 175.510 0.272 0.000 1.148 1021 N CA -0.674 52.504 53.050 0.212 0.000 0.772 1021 N CB 2.384 40.925 38.487 0.091 0.000 1.434 1021 N HN 0.162 nan 8.380 nan 0.000 0.481 1022 D N 0.113 120.624 120.400 0.185 0.000 2.218 1022 D HA -0.132 4.508 4.640 0.000 0.000 0.204 1022 D C 0.680 177.041 176.300 0.102 0.000 0.976 1022 D CA 1.317 55.393 54.000 0.127 0.000 0.853 1022 D CB 0.018 40.869 40.800 0.085 0.000 0.939 1022 D HN 0.621 nan 8.370 nan 0.000 0.481 1023 D N -0.178 120.273 120.400 0.086 0.000 2.325 1023 D HA -0.036 4.604 4.640 0.000 0.000 0.225 1023 D C -0.177 176.149 176.300 0.044 0.000 1.096 1023 D CA -0.307 53.728 54.000 0.058 0.000 0.844 1023 D CB -0.271 40.550 40.800 0.034 0.000 0.925 1023 D HN -0.149 nan 8.370 nan 0.000 0.513 1024 D N 0.802 121.242 120.400 0.068 0.000 2.423 1024 D HA 0.244 4.884 4.640 0.000 0.000 0.238 1024 D C 0.746 177.019 176.300 -0.046 0.000 1.142 1024 D CA 0.659 54.626 54.000 -0.055 0.000 0.884 1024 D CB 1.123 41.876 40.800 -0.078 0.000 1.199 1024 D HN 0.340 nan 8.370 nan 0.000 0.438 1025 T N -1.992 112.411 114.554 -0.251 0.000 2.841 1025 T HA 0.254 4.604 4.350 0.000 0.000 0.296 1025 T C 0.541 175.059 174.700 -0.303 0.000 1.166 1025 T CA -0.836 61.196 62.100 -0.113 0.000 1.007 1025 T CB 1.445 70.298 68.868 -0.025 0.000 1.253 1025 T HN -0.051 nan 8.240 nan 0.000 0.511 1026 D N 0.531 120.921 120.400 -0.017 0.000 2.149 1026 D HA -0.069 4.571 4.640 0.000 0.000 0.198 1026 D C 1.747 177.982 176.300 -0.107 0.000 0.990 1026 D CA 1.475 55.461 54.000 -0.023 0.000 0.839 1026 D CB -0.093 40.755 40.800 0.080 0.000 0.948 1026 D HN 0.720 nan 8.370 nan 0.000 0.460 1027 E N 0.547 120.699 120.200 -0.080 0.000 2.110 1027 E HA -0.110 4.240 4.350 0.000 0.000 0.193 1027 E C 1.978 178.506 176.600 -0.121 0.000 0.988 1027 E CA 0.877 57.230 56.400 -0.079 0.000 0.804 1027 E CB -0.015 29.661 29.700 -0.041 0.000 0.745 1027 E HN 0.252 nan 8.360 nan 0.000 0.458 1028 K N -0.023 120.280 120.400 -0.162 0.000 2.057 1028 K HA -0.049 4.271 4.320 0.000 0.000 0.206 1028 K C 2.059 178.522 176.600 -0.227 0.000 1.050 1028 K CA 1.039 57.219 56.287 -0.177 0.000 0.935 1028 K CB -0.063 32.326 32.500 -0.184 0.000 0.715 1028 K HN -0.026 nan 8.250 nan 0.000 0.439 1029 V N 1.658 121.381 119.914 -0.319 0.000 2.358 1029 V HA -0.221 3.899 4.120 0.000 0.000 0.246 1029 V C 2.114 178.065 176.094 -0.238 0.000 1.047 1029 V CA 1.521 63.639 62.300 -0.304 0.000 1.035 1029 V CB -0.359 31.227 31.823 -0.396 0.000 0.658 1029 V HN 0.268 nan 8.190 nan 0.000 0.452 1030 I N 0.553 120.984 120.570 -0.231 0.000 2.208 1030 I HA -0.267 3.904 4.170 0.000 0.000 0.245 1030 I C 2.660 178.513 176.117 -0.439 0.000 1.097 1030 I CA 1.593 62.703 61.300 -0.318 0.000 1.363 1030 I CB -0.564 37.301 38.000 -0.225 0.000 1.051 1030 I HN 0.293 nan 8.210 nan 0.000 0.413 1031 A N 0.481 123.156 122.820 -0.241 0.000 1.933 1031 A HA -0.215 4.105 4.320 0.000 0.000 0.218 1031 A C 2.269 179.782 177.584 -0.119 0.000 1.175 1031 A CA 1.476 53.434 52.037 -0.131 0.000 0.628 1031 A CB -0.798 18.166 19.000 -0.060 0.000 0.814 1031 A HN 0.384 nan 8.150 nan 0.000 0.444 1032 L N -0.344 120.791 121.223 -0.147 0.000 2.042 1032 L HA -0.209 4.131 4.340 0.000 0.000 0.210 1032 L C 2.544 179.348 176.870 -0.110 0.000 1.076 1032 L CA 2.203 56.972 54.840 -0.119 0.000 0.749 1032 L CB -0.579 41.396 42.059 -0.139 0.000 0.893 1032 L HN 0.488 nan 8.230 nan 0.000 0.432 1033 C N -0.888 118.310 119.300 -0.169 0.000 2.413 1033 C HA -0.174 4.286 4.460 0.000 0.000 0.276 1033 C C 2.642 177.608 174.990 -0.041 0.000 1.248 1033 C CA 0.655 59.591 59.018 -0.136 0.000 1.742 1033 C CB -1.415 26.205 27.740 -0.199 0.000 2.017 1033 C HN 0.612 nan 8.230 nan 0.000 0.481 1034 H N 0.087 119.133 119.070 -0.041 0.000 2.389 1034 H HA -0.127 4.429 4.556 0.000 0.000 0.299 1034 H C 2.237 177.543 175.328 -0.037 0.000 1.081 1034 H CA 1.478 57.505 56.048 -0.035 0.000 1.345 1034 H CB -0.784 28.959 29.762 -0.032 0.000 1.393 1034 H HN 0.609 nan 8.280 nan 0.000 0.520 1035 Q N 0.363 120.208 119.800 0.075 0.000 2.226 1035 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 1035 Q C 2.148 178.149 176.000 0.003 0.000 0.975 1035 Q CA 1.041 56.858 55.803 0.023 0.000 0.866 1035 Q CB 0.027 28.762 28.738 -0.005 0.000 0.915 1035 Q HN 0.431 nan 8.270 nan 0.000 0.440 1036 A N 0.802 123.620 122.820 -0.003 0.000 2.066 1036 A HA -0.088 4.232 4.320 0.000 0.000 0.218 1036 A C 1.185 178.763 177.584 -0.009 0.000 1.157 1036 A CA 0.562 52.590 52.037 -0.015 0.000 0.670 1036 A CB -0.109 18.875 19.000 -0.026 0.000 0.804 1036 A HN 0.150 nan 8.150 nan 0.000 0.453 1037 K N 1.832 122.235 120.400 0.005 0.000 2.231 1037 K HA 0.239 4.559 4.320 0.000 0.000 0.275 1037 K C -0.182 176.406 176.600 -0.020 0.000 1.105 1037 K CA 0.127 56.412 56.287 -0.003 0.000 0.931 1037 K CB 0.089 32.597 32.500 0.013 0.000 1.296 1037 K HN 0.390 nan 8.250 nan 0.000 0.446 1038 T N 0.468 114.999 114.554 -0.039 0.000 2.948 1038 T HA 0.401 4.751 4.350 0.000 0.000 0.285 1038 T C -1.807 172.832 174.700 -0.101 0.000 1.019 1038 T CA -1.880 60.181 62.100 -0.064 0.000 1.013 1038 T CB 1.361 70.187 68.868 -0.070 0.000 1.117 1038 T HN 0.237 nan 8.240 nan 0.000 0.533 1039 P HA 0.035 nan 4.420 nan 0.000 0.225 1039 P C 1.274 178.432 177.300 -0.238 0.000 1.148 1039 P CA 0.536 63.513 63.100 -0.205 0.000 0.779 1039 P CB -0.165 31.356 31.700 -0.298 0.000 0.780 1040 V N -5.666 114.106 119.914 -0.237 0.000 3.578 1040 V HA 0.649 4.770 4.120 0.000 0.000 0.290 1040 V C 0.677 176.723 176.094 -0.081 0.000 1.376 1040 V CA 0.452 62.655 62.300 -0.160 0.000 1.083 1040 V CB -0.241 31.488 31.823 -0.157 0.000 0.911 1040 V HN 0.201 nan 8.190 nan 0.000 0.433 1041 G N 0.259 109.016 108.800 -0.072 0.000 2.369 1041 G HA2 0.082 4.042 3.960 0.000 0.000 0.307 1041 G HA3 0.082 4.042 3.960 0.000 0.000 0.307 1041 G C -1.770 173.110 174.900 -0.034 0.000 1.327 1041 G CA -0.626 44.449 45.100 -0.041 0.000 0.963 1041 G HN 0.270 nan 8.290 nan 0.000 0.590 1042 N N 0.530 119.217 118.700 -0.021 0.000 2.456 1042 N HA 0.648 5.388 4.740 0.000 0.000 0.296 1042 N C 0.841 176.345 175.510 -0.010 0.000 1.102 1042 N CA 0.243 53.283 53.050 -0.016 0.000 0.924 1042 N CB 1.522 40.001 38.487 -0.013 0.000 1.186 1042 N HN 0.984 nan 8.380 nan 0.000 0.492 1043 T N -2.000 112.548 114.554 -0.011 0.000 2.795 1043 T HA 0.248 4.598 4.350 0.000 0.000 0.314 1043 T C 1.394 176.088 174.700 -0.008 0.000 1.069 1043 T CA -0.243 61.854 62.100 -0.005 0.000 1.071 1043 T CB 0.604 69.465 68.868 -0.012 0.000 0.988 1043 T HN 0.466 nan 8.240 nan 0.000 0.543 1044 A N 1.381 124.199 122.820 -0.003 0.000 1.930 1044 A HA 0.508 4.828 4.320 0.000 0.000 0.217 1044 A C 1.360 178.920 177.584 -0.041 0.000 1.175 1044 A CA 1.085 53.112 52.037 -0.016 0.000 0.627 1044 A CB -0.874 18.118 19.000 -0.014 0.000 0.815 1044 A HN 1.607 nan 8.150 nan 0.000 0.443 1045 A N -1.538 121.249 122.820 -0.054 0.000 2.581 1045 A HA 0.637 4.957 4.320 0.000 0.000 0.290 1045 A C -0.695 176.842 177.584 -0.078 0.000 1.119 1045 A CA -0.159 51.833 52.037 -0.076 0.000 0.670 1045 A CB 0.276 19.208 19.000 -0.113 0.000 1.280 1045 A HN 0.875 nan 8.150 nan 0.000 0.425 1046 I N -2.432 118.084 120.570 -0.090 0.000 2.797 1046 I HA 0.843 5.013 4.170 0.000 0.000 0.307 1046 I C -0.564 175.474 176.117 -0.131 0.000 1.033 1046 I CA -0.862 60.376 61.300 -0.103 0.000 1.071 1046 I CB 1.889 39.831 38.000 -0.098 0.000 1.255 1046 I HN 0.692 nan 8.210 nan 0.000 0.445 1047 C N 6.849 126.056 119.300 -0.154 0.000 2.397 1047 C HA 0.829 5.290 4.460 0.000 0.000 0.325 1047 C C -0.335 174.516 174.990 -0.231 0.000 1.201 1047 C CA -0.360 58.540 59.018 -0.198 0.000 1.377 1047 C CB -0.201 27.406 27.740 -0.222 0.000 2.038 1047 C HN 0.816 nan 8.230 nan 0.000 0.457 1048 I N 2.039 122.471 120.570 -0.229 0.000 3.191 1048 I HA 0.594 4.764 4.170 0.000 0.000 0.313 1048 I C -1.413 174.589 176.117 -0.191 0.000 1.193 1048 I CA -1.021 60.157 61.300 -0.204 0.000 0.968 1048 I CB 1.371 39.327 38.000 -0.072 0.000 1.262 1048 I HN 0.437 nan 8.210 nan 0.000 0.456 1049 Y N 2.170 122.492 120.300 0.037 0.000 2.457 1049 Y HA 0.248 4.798 4.550 0.000 0.000 0.341 1049 Y C -1.626 174.192 175.900 -0.136 0.000 1.240 1049 Y CA -1.177 56.904 58.100 -0.031 0.000 1.437 1049 Y CB -0.010 38.475 38.460 0.043 0.000 1.328 1049 Y HN 0.416 nan 8.280 nan 0.000 0.588 1050 P HA -0.212 nan 4.420 nan 0.000 0.216 1050 P C 1.159 177.916 177.300 -0.904 0.000 1.150 1050 P CA 2.105 65.019 63.100 -0.309 0.000 0.837 1050 P CB 0.072 31.724 31.700 -0.079 0.000 0.786 1051 R N -1.264 118.726 120.500 -0.849 0.000 2.241 1051 R HA -0.058 4.282 4.340 0.000 0.000 0.224 1051 R C 1.159 176.968 176.300 -0.819 0.000 1.101 1051 R CA 1.338 56.827 56.100 -1.019 0.000 0.995 1051 R CB -1.298 28.569 30.300 -0.722 0.000 0.870 1051 R HN 0.158 nan 8.270 nan 0.000 0.463 1052 F N 0.897 120.675 119.950 -0.287 0.000 2.765 1052 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 1052 F C 1.759 177.452 175.800 -0.177 0.000 1.111 1052 F CA -0.630 57.264 58.000 -0.176 0.000 1.359 1052 F CB -0.075 38.860 39.000 -0.109 0.000 1.097 1052 F HN -0.119 nan 8.300 nan 0.000 0.577 1053 I N 0.985 121.474 120.570 -0.136 0.000 2.163 1053 I HA -0.219 3.951 4.170 0.000 0.000 0.243 1053 I C -0.346 175.761 176.117 -0.016 0.000 1.085 1053 I CA 1.438 62.694 61.300 -0.073 0.000 1.347 1053 I CB -1.540 36.407 38.000 -0.088 0.000 1.044 1053 I HN 0.021 nan 8.210 nan 0.000 0.408 1054 P HA -0.181 nan 4.420 nan 0.000 0.215 1054 P C 1.837 179.154 177.300 0.027 0.000 1.153 1054 P CA 1.303 64.426 63.100 0.037 0.000 0.853 1054 P CB 0.035 31.779 31.700 0.072 0.000 0.788 1055 I N -0.331 120.259 120.570 0.034 0.000 2.315 1055 I HA -0.143 4.027 4.170 0.000 0.000 0.248 1055 I C 2.023 178.142 176.117 0.005 0.000 1.117 1055 I CA 1.059 62.377 61.300 0.030 0.000 1.404 1055 I CB -1.165 36.868 38.000 0.056 0.000 1.071 1055 I HN -0.176 nan 8.210 nan 0.000 0.419 1056 A N 0.227 123.049 122.820 0.002 0.000 1.902 1056 A HA -0.246 4.074 4.320 0.000 0.000 0.217 1056 A C 2.456 180.024 177.584 -0.026 0.000 1.181 1056 A CA 1.884 53.902 52.037 -0.032 0.000 0.623 1056 A CB -0.655 18.324 19.000 -0.034 0.000 0.818 1056 A HN 0.408 nan 8.150 nan 0.000 0.443 1057 R N 0.375 120.868 120.500 -0.011 0.000 2.091 1057 R HA -0.147 4.194 4.340 0.000 0.000 0.238 1057 R C 2.157 178.456 176.300 -0.001 0.000 1.136 1057 R CA 2.259 58.355 56.100 -0.006 0.000 0.959 1057 R CB -0.458 29.845 30.300 0.004 0.000 0.856 1057 R HN 0.568 nan 8.270 nan 0.000 0.437 1058 K N -1.012 119.390 120.400 0.003 0.000 2.057 1058 K HA -0.116 4.205 4.320 0.000 0.000 0.207 1058 K C 1.615 178.219 176.600 0.007 0.000 1.049 1058 K CA 1.988 58.280 56.287 0.008 0.000 0.931 1058 K CB -0.158 32.349 32.500 0.012 0.000 0.714 1058 K HN 0.238 nan 8.250 nan 0.000 0.440 1059 T N 1.803 116.353 114.554 -0.007 0.000 2.737 1059 T HA -0.090 4.260 4.350 0.000 0.000 0.265 1059 T C 1.809 176.517 174.700 0.013 0.000 1.038 1059 T CA 1.334 63.428 62.100 -0.009 0.000 1.144 1059 T CB -0.149 68.665 68.868 -0.089 0.000 0.866 1059 T HN 0.154 nan 8.240 nan 0.000 0.434 1060 L N 0.755 121.974 121.223 -0.006 0.000 2.083 1060 L HA -0.104 4.236 4.340 0.000 0.000 0.209 1060 L C 2.696 179.574 176.870 0.013 0.000 1.083 1060 L CA 1.377 56.219 54.840 0.004 0.000 0.752 1060 L CB -0.477 41.574 42.059 -0.013 0.000 0.899 1060 L HN 0.220 nan 8.230 nan 0.000 0.433 1061 K N 0.509 120.915 120.400 0.010 0.000 2.057 1061 K HA -0.182 4.138 4.320 0.000 0.000 0.206 1061 K C 1.889 178.500 176.600 0.017 0.000 1.050 1061 K CA 1.388 57.681 56.287 0.011 0.000 0.935 1061 K CB 0.048 32.553 32.500 0.009 0.000 0.715 1061 K HN 0.322 nan 8.250 nan 0.000 0.439 1062 E N 0.300 120.516 120.200 0.026 0.000 2.268 1062 E HA -0.188 4.162 4.350 0.000 0.000 0.195 1062 E C 1.578 178.198 176.600 0.033 0.000 0.995 1062 E CA 0.999 57.417 56.400 0.030 0.000 0.836 1062 E CB 0.149 29.872 29.700 0.039 0.000 0.763 1062 E HN 0.539 nan 8.360 nan 0.000 0.491 1063 Q N -0.390 119.438 119.800 0.047 0.000 2.320 1063 Q HA 0.140 4.481 4.340 0.000 0.000 0.201 1063 Q C 0.863 176.873 176.000 0.018 0.000 0.910 1063 Q CA 0.500 56.326 55.803 0.037 0.000 0.946 1063 Q CB 0.497 29.282 28.738 0.079 0.000 1.062 1063 Q HN 0.127 nan 8.270 nan 0.000 0.503 1064 G N 1.452 110.260 108.800 0.014 0.000 2.176 1064 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 1064 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 1064 G C 0.280 175.182 174.900 0.004 0.000 1.024 1064 G CA 0.616 45.719 45.100 0.005 0.000 0.755 1064 G HN 0.628 nan 8.290 nan 0.000 0.507 1065 T N -2.299 112.259 114.554 0.007 0.000 3.438 1065 T HA 0.625 4.975 4.350 0.000 0.000 0.244 1065 T C -0.933 173.766 174.700 -0.002 0.000 1.269 1065 T CA -0.609 61.492 62.100 0.002 0.000 1.371 1065 T CB 1.805 70.675 68.868 0.003 0.000 1.002 1065 T HN 0.107 nan 8.240 nan 0.000 0.637 1066 P HA -0.072 nan 4.420 nan 0.000 0.230 1066 P C 1.324 178.618 177.300 -0.009 0.000 1.158 1066 P CA 0.796 63.893 63.100 -0.005 0.000 0.769 1066 P CB 0.264 31.963 31.700 -0.003 0.000 0.807 1067 E N 0.401 120.596 120.200 -0.009 0.000 2.481 1067 E HA -0.029 4.321 4.350 0.000 0.000 0.195 1067 E C 0.695 177.285 176.600 -0.017 0.000 1.047 1067 E CA -0.027 56.365 56.400 -0.012 0.000 0.867 1067 E CB -0.581 29.113 29.700 -0.010 0.000 0.858 1067 E HN 0.305 nan 8.360 nan 0.000 0.513 1068 I N 3.126 123.685 120.570 -0.019 0.000 2.505 1068 I HA 0.044 4.214 4.170 0.000 0.000 0.287 1068 I C 0.703 176.799 176.117 -0.035 0.000 1.104 1068 I CA -0.076 61.208 61.300 -0.027 0.000 1.387 1068 I CB 0.288 38.273 38.000 -0.026 0.000 1.404 1068 I HN -0.149 nan 8.210 nan 0.000 0.528 1069 R N 6.361 126.834 120.500 -0.044 0.000 2.615 1069 R HA 0.512 4.852 4.340 0.000 0.000 0.270 1069 R C -0.533 175.727 176.300 -0.065 0.000 1.081 1069 R CA -0.342 55.726 56.100 -0.053 0.000 1.154 1069 R CB 0.777 31.038 30.300 -0.065 0.000 1.063 1069 R HN 0.534 nan 8.270 nan 0.000 0.519 1070 I N 1.796 122.328 120.570 -0.063 0.000 2.354 1070 I HA 0.332 4.502 4.170 0.000 0.000 0.286 1070 I C -0.106 175.958 176.117 -0.088 0.000 1.007 1070 I CA -0.541 60.716 61.300 -0.072 0.000 1.167 1070 I CB 1.687 39.655 38.000 -0.052 0.000 1.320 1070 I HN 0.624 nan 8.210 nan 0.000 0.458 1071 A N 4.582 127.331 122.820 -0.118 0.000 2.294 1071 A HA 0.881 5.202 4.320 0.000 0.000 0.330 1071 A C -0.167 177.327 177.584 -0.150 0.000 1.133 1071 A CA -0.336 51.616 52.037 -0.142 0.000 0.836 1071 A CB 1.768 20.656 19.000 -0.188 0.000 1.190 1071 A HN 0.608 nan 8.150 nan 0.000 0.492 1072 T N -1.118 113.345 114.554 -0.152 0.000 2.681 1072 T HA 0.621 4.971 4.350 0.000 0.000 0.296 1072 T C -1.338 173.243 174.700 -0.198 0.000 1.157 1072 T CA 0.296 62.292 62.100 -0.173 0.000 1.025 1072 T CB 1.237 70.042 68.868 -0.105 0.000 1.441 1072 T HN 1.749 nan 8.240 nan 0.000 0.504 1073 V N 0.760 120.534 119.914 -0.234 0.000 2.735 1073 V HA 0.993 5.113 4.120 0.000 0.000 0.310 1073 V C -0.366 175.691 176.094 -0.061 0.000 1.061 1073 V CA -0.428 61.719 62.300 -0.255 0.000 0.913 1073 V CB 1.148 32.508 31.823 -0.773 0.000 1.005 1073 V HN 1.206 nan 8.190 nan 0.000 0.428 1074 T N -0.521 114.054 114.554 0.034 0.000 2.883 1074 T HA 0.591 4.942 4.350 0.000 0.000 0.296 1074 T C 0.110 174.872 174.700 0.103 0.000 1.117 1074 T CA -0.042 62.111 62.100 0.088 0.000 1.006 1074 T CB 1.461 70.366 68.868 0.060 0.000 1.191 1074 T HN 1.587 nan 8.240 nan 0.000 0.508 1075 N N -0.654 118.089 118.700 0.073 0.000 2.708 1075 N HA -0.177 4.563 4.740 0.000 0.000 0.249 1075 N C -1.038 174.195 175.510 -0.460 0.000 1.097 1075 N CA 0.645 53.662 53.050 -0.056 0.000 0.710 1075 N CB -1.560 36.924 38.487 -0.004 0.000 1.032 1075 N HN 0.691 nan 8.380 nan 0.000 0.551 1076 F N 0.117 119.774 119.950 -0.488 0.000 2.508 1076 F HA 0.637 5.164 4.527 0.000 0.000 0.325 1076 F C -1.673 174.037 175.800 -0.150 0.000 1.090 1076 F CA -1.952 55.872 58.000 -0.293 0.000 0.945 1076 F CB 1.686 40.670 39.000 -0.027 0.000 1.156 1076 F HN -0.122 nan 8.300 nan 0.000 0.463 1077 P HA -0.017 nan 4.420 nan 0.000 0.255 1077 P C 0.896 177.957 177.300 -0.398 0.000 1.248 1077 P CA 0.799 63.291 63.100 -1.013 0.000 0.807 1077 P CB -0.261 30.859 31.700 -0.967 0.000 1.150 1078 H N -0.693 118.318 119.070 -0.098 0.000 2.462 1078 H HA 0.090 4.646 4.556 0.000 0.000 0.292 1078 H C 1.240 176.534 175.328 -0.058 0.000 1.049 1078 H CA 0.934 56.956 56.048 -0.044 0.000 1.334 1078 H CB -1.196 28.539 29.762 -0.045 0.000 1.404 1078 H HN 0.156 nan 8.280 nan 0.000 0.544 1079 G N 2.050 110.784 108.800 -0.111 0.000 2.338 1079 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 1079 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 1079 G C -0.413 174.443 174.900 -0.074 0.000 1.040 1079 G CA 0.257 45.319 45.100 -0.064 0.000 1.004 1079 G HN 0.459 nan 8.290 nan 0.000 0.509 1080 N N 0.440 119.215 118.700 0.125 0.000 2.371 1080 N HA 0.303 5.043 4.740 0.000 0.000 0.243 1080 N C 1.029 176.528 175.510 -0.018 0.000 1.287 1080 N CA 0.307 53.385 53.050 0.048 0.000 0.911 1080 N CB 0.502 39.037 38.487 0.080 0.000 1.142 1080 N HN 0.511 nan 8.380 nan 0.000 0.451 1081 D N -1.808 118.561 120.400 -0.052 0.000 2.427 1081 D HA -0.016 4.624 4.640 0.000 0.000 0.224 1081 D C -0.513 175.760 176.300 -0.045 0.000 1.157 1081 D CA -0.195 53.763 54.000 -0.071 0.000 0.828 1081 D CB -0.298 40.452 40.800 -0.083 0.000 0.974 1081 D HN 0.235 nan 8.370 nan 0.000 0.498 1082 D N 1.073 121.460 120.400 -0.022 0.000 2.411 1082 D HA 0.128 4.769 4.640 0.000 0.000 0.225 1082 D C 1.306 177.601 176.300 -0.008 0.000 1.156 1082 D CA -0.423 53.568 54.000 -0.015 0.000 0.874 1082 D CB 0.668 41.461 40.800 -0.012 0.000 1.034 1082 D HN 0.082 nan 8.370 nan 0.000 0.502 1083 I N 2.404 122.964 120.570 -0.017 0.000 2.286 1083 I HA -0.235 3.935 4.170 0.000 0.000 0.248 1083 I C 1.575 177.689 176.117 -0.005 0.000 1.115 1083 I CA 0.673 61.963 61.300 -0.016 0.000 1.392 1083 I CB 0.079 38.068 38.000 -0.019 0.000 1.065 1083 I HN 0.305 nan 8.210 nan 0.000 0.418 1084 D N 1.065 121.462 120.400 -0.004 0.000 2.144 1084 D HA -0.131 4.509 4.640 0.000 0.000 0.199 1084 D C 2.276 178.579 176.300 0.005 0.000 0.984 1084 D CA 1.352 55.351 54.000 -0.002 0.000 0.834 1084 D CB -0.113 40.685 40.800 -0.004 0.000 0.955 1084 D HN 0.358 nan 8.370 nan 0.000 0.465 1085 I N 1.078 121.655 120.570 0.011 0.000 2.202 1085 I HA -0.214 3.956 4.170 0.000 0.000 0.242 1085 I C 2.497 178.640 176.117 0.043 0.000 1.091 1085 I CA 0.878 62.193 61.300 0.026 0.000 1.368 1085 I CB -0.219 37.800 38.000 0.031 0.000 1.058 1085 I HN -0.084 nan 8.210 nan 0.000 0.410 1086 A N 0.707 123.553 122.820 0.043 0.000 1.933 1086 A HA -0.223 4.097 4.320 0.000 0.000 0.218 1086 A C 2.241 179.842 177.584 0.028 0.000 1.175 1086 A CA 1.516 53.580 52.037 0.045 0.000 0.628 1086 A CB -0.752 18.264 19.000 0.027 0.000 0.814 1086 A HN 0.381 nan 8.150 nan 0.000 0.444 1087 L N -0.334 120.897 121.223 0.013 0.000 2.056 1087 L HA -0.010 4.330 4.340 0.000 0.000 0.207 1087 L C 2.669 179.544 176.870 0.008 0.000 1.078 1087 L CA 2.104 56.947 54.840 0.006 0.000 0.749 1087 L CB -0.818 41.239 42.059 -0.003 0.000 0.901 1087 L HN 0.334 nan 8.230 nan 0.000 0.433 1088 A N -0.783 122.043 122.820 0.009 0.000 1.902 1088 A HA -0.221 4.100 4.320 0.000 0.000 0.217 1088 A C 2.149 179.740 177.584 0.013 0.000 1.181 1088 A CA 1.799 53.839 52.037 0.004 0.000 0.623 1088 A CB -0.606 18.395 19.000 0.002 0.000 0.818 1088 A HN 0.611 nan 8.150 nan 0.000 0.443 1089 E N -0.875 119.345 120.200 0.033 0.000 2.077 1089 E HA -0.128 4.222 4.350 0.000 0.000 0.193 1089 E C 2.054 178.684 176.600 0.050 0.000 0.989 1089 E CA 1.561 57.993 56.400 0.054 0.000 0.800 1089 E CB -0.334 29.413 29.700 0.079 0.000 0.746 1089 E HN 0.590 nan 8.360 nan 0.000 0.452 1090 T N 0.913 115.489 114.554 0.035 0.000 2.746 1090 T HA -0.123 4.227 4.350 0.000 0.000 0.267 1090 T C 1.804 176.515 174.700 0.018 0.000 1.039 1090 T CA 1.001 63.116 62.100 0.026 0.000 1.142 1090 T CB -0.123 68.754 68.868 0.015 0.000 0.866 1090 T HN 0.123 nan 8.240 nan 0.000 0.444 1091 R N 0.948 121.451 120.500 0.005 0.000 2.096 1091 R HA 0.011 4.351 4.340 0.000 0.000 0.235 1091 R C 2.794 179.080 176.300 -0.023 0.000 1.127 1091 R CA 1.285 57.378 56.100 -0.011 0.000 0.968 1091 R CB -0.456 29.832 30.300 -0.019 0.000 0.861 1091 R HN 0.361 nan 8.270 nan 0.000 0.440 1092 A N 1.352 124.159 122.820 -0.021 0.000 1.898 1092 A HA -0.084 4.236 4.320 0.000 0.000 0.216 1092 A C 2.406 180.008 177.584 0.029 0.000 1.181 1092 A CA 1.555 53.551 52.037 -0.068 0.000 0.620 1092 A CB -0.623 18.348 19.000 -0.049 0.000 0.819 1092 A HN 0.381 nan 8.150 nan 0.000 0.442 1093 A N 0.118 123.015 122.820 0.128 0.000 1.908 1093 A HA -0.152 4.168 4.320 0.000 0.000 0.218 1093 A C 2.122 179.780 177.584 0.124 0.000 1.181 1093 A CA 1.677 53.824 52.037 0.184 0.000 0.627 1093 A CB -0.687 18.369 19.000 0.093 0.000 0.818 1093 A HN 0.514 nan 8.150 nan 0.000 0.445 1094 I N -0.303 120.298 120.570 0.052 0.000 2.163 1094 I HA -0.307 3.863 4.170 0.000 0.000 0.243 1094 I C 2.973 179.102 176.117 0.021 0.000 1.085 1094 I CA 1.203 62.519 61.300 0.026 0.000 1.347 1094 I CB -0.364 37.638 38.000 0.004 0.000 1.044 1094 I HN 0.363 nan 8.210 nan 0.000 0.408 1095 A N -0.081 122.728 122.820 -0.018 0.000 1.933 1095 A HA -0.230 4.090 4.320 0.000 0.000 0.218 1095 A C 2.140 179.700 177.584 -0.040 0.000 1.175 1095 A CA 1.438 53.435 52.037 -0.065 0.000 0.628 1095 A CB -0.951 17.963 19.000 -0.143 0.000 0.814 1095 A HN 0.405 nan 8.150 nan 0.000 0.444 1096 Y N -0.791 119.495 120.300 -0.023 0.000 2.333 1096 Y HA 0.134 4.684 4.550 -0.000 0.000 0.290 1096 Y C 2.023 177.911 175.900 -0.020 0.000 1.144 1096 Y CA 1.029 59.114 58.100 -0.024 0.000 1.228 1096 Y CB -0.146 38.297 38.460 -0.029 0.000 0.985 1096 Y HN 0.494 nan 8.280 nan 0.000 0.542 1097 G N -1.451 107.431 108.800 0.137 0.000 2.151 1097 G HA2 0.004 3.964 3.960 0.000 0.000 0.140 1097 G HA3 0.004 3.964 3.960 0.000 0.000 0.140 1097 G C 0.116 175.041 174.900 0.042 0.000 1.020 1097 G CA -0.421 44.720 45.100 0.067 0.000 0.688 1097 G HN 0.520 nan 8.290 nan 0.000 0.500 1098 A N 0.154 123.001 122.820 0.045 0.000 2.520 1098 A HA 0.480 4.800 4.320 0.000 0.000 0.235 1098 A C 1.235 178.814 177.584 -0.008 0.000 1.065 1098 A CA 1.033 53.074 52.037 0.007 0.000 0.764 1098 A CB 0.330 19.332 19.000 0.004 0.000 1.002 1098 A HN 0.201 nan 8.150 nan 0.000 0.502 1099 D N 0.605 120.989 120.400 -0.027 0.000 2.271 1099 D HA 0.054 4.694 4.640 0.000 0.000 0.206 1099 D C 0.094 176.368 176.300 -0.043 0.000 0.967 1099 D CA 1.189 55.169 54.000 -0.033 0.000 0.867 1099 D CB 0.341 41.116 40.800 -0.041 0.000 0.960 1099 D HN 0.777 nan 8.370 nan 0.000 0.509 1100 E N -0.131 120.033 120.200 -0.061 0.000 2.343 1100 E HA 0.461 4.812 4.350 0.000 0.000 0.278 1100 E C -1.290 175.262 176.600 -0.080 0.000 0.910 1100 E CA -0.596 55.756 56.400 -0.080 0.000 0.757 1100 E CB 3.345 32.965 29.700 -0.133 0.000 1.218 1100 E HN -0.275 nan 8.360 nan 0.000 0.435 1101 V N 2.062 121.936 119.914 -0.066 0.000 2.487 1101 V HA 0.283 4.403 4.120 0.000 0.000 0.298 1101 V C -1.144 174.912 176.094 -0.064 0.000 1.028 1101 V CA -0.847 61.419 62.300 -0.056 0.000 0.860 1101 V CB 1.816 33.626 31.823 -0.022 0.000 0.991 1101 V HN 0.627 nan 8.190 nan 0.000 0.427 1102 D N 3.374 123.726 120.400 -0.081 0.000 2.454 1102 D HA 0.391 5.031 4.640 0.000 0.000 0.225 1102 D C -0.400 175.900 176.300 0.001 0.000 1.081 1102 D CA 0.045 54.005 54.000 -0.065 0.000 0.864 1102 D CB 1.851 42.579 40.800 -0.120 0.000 1.040 1102 D HN 0.292 nan 8.370 nan 0.000 0.517 1103 V N 2.897 122.835 119.914 0.039 0.000 2.539 1103 V HA 0.333 4.453 4.120 0.000 0.000 0.292 1103 V C -0.310 175.857 176.094 0.122 0.000 1.045 1103 V CA -0.563 61.782 62.300 0.074 0.000 0.945 1103 V CB 1.739 33.595 31.823 0.055 0.000 0.993 1103 V HN 0.267 nan 8.190 nan 0.000 0.464 1104 V N 7.473 127.467 119.914 0.134 0.000 2.455 1104 V HA 0.213 4.333 4.120 0.000 0.000 0.273 1104 V C 0.168 176.377 176.094 0.191 0.000 1.045 1104 V CA -0.287 62.115 62.300 0.169 0.000 0.976 1104 V CB 0.646 32.537 31.823 0.113 0.000 0.993 1104 V HN 0.753 nan 8.190 nan 0.000 0.475 1105 F N 8.483 128.503 119.950 0.117 0.000 2.553 1105 F HA 0.272 4.799 4.527 0.000 0.000 0.356 1105 F C -1.532 174.344 175.800 0.127 0.000 1.142 1105 F CA -1.671 56.399 58.000 0.118 0.000 1.322 1105 F CB 0.827 39.910 39.000 0.138 0.000 1.126 1105 F HN 0.357 nan 8.300 nan 0.000 0.599 1106 P HA 0.023 nan 4.420 nan 0.000 0.231 1106 P C -0.447 176.816 177.300 -0.061 0.000 1.811 1106 P CA 0.125 63.064 63.100 -0.268 0.000 1.051 1106 P CB -0.813 30.684 31.700 -0.338 0.000 1.951 1107 Y N 1.863 122.309 120.300 0.243 0.000 2.263 1107 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 1107 Y C 2.129 178.131 175.900 0.170 0.000 1.130 1107 Y CA 0.559 58.855 58.100 0.327 0.000 1.179 1107 Y CB -1.073 37.539 38.460 0.253 0.000 0.998 1107 Y HN -0.058 nan 8.280 nan 0.000 0.532 1108 R N 0.992 121.333 120.500 -0.265 0.000 2.096 1108 R HA -0.059 4.281 4.340 0.000 0.000 0.235 1108 R C 2.591 178.883 176.300 -0.014 0.000 1.127 1108 R CA 1.127 57.173 56.100 -0.091 0.000 0.968 1108 R CB -0.595 29.585 30.300 -0.199 0.000 0.861 1108 R HN 0.531 nan 8.270 nan 0.000 0.440 1109 A N 1.412 124.207 122.820 -0.043 0.000 1.933 1109 A HA -0.150 4.170 4.320 0.000 0.000 0.218 1109 A C 2.101 179.718 177.584 0.056 0.000 1.175 1109 A CA 1.009 53.040 52.037 -0.010 0.000 0.628 1109 A CB -0.389 18.578 19.000 -0.055 0.000 0.814 1109 A HN 0.233 nan 8.150 nan 0.000 0.444 1110 L N -0.622 120.681 121.223 0.134 0.000 2.083 1110 L HA -0.087 4.253 4.340 0.000 0.000 0.209 1110 L C 2.389 179.347 176.870 0.146 0.000 1.083 1110 L CA 2.066 57.024 54.840 0.197 0.000 0.752 1110 L CB -0.495 41.789 42.059 0.376 0.000 0.899 1110 L HN 0.430 nan 8.230 nan 0.000 0.433 1111 M N -0.793 118.895 119.600 0.146 0.000 2.279 1111 M HA -0.105 4.376 4.480 0.000 0.000 0.264 1111 M C 1.813 178.159 176.300 0.076 0.000 1.062 1111 M CA 1.556 56.924 55.300 0.114 0.000 1.099 1111 M CB -0.435 32.244 32.600 0.131 0.000 1.394 1111 M HN 0.404 nan 8.290 nan 0.000 0.426 1112 A N -0.339 122.519 122.820 0.062 0.000 2.337 1112 A HA 0.474 4.794 4.320 0.000 0.000 0.227 1112 A C 1.522 179.130 177.584 0.040 0.000 1.259 1112 A CA 0.537 52.599 52.037 0.041 0.000 0.870 1112 A CB -0.782 18.233 19.000 0.025 0.000 0.927 1112 A HN 0.642 nan 8.150 nan 0.000 0.497 1113 G N -0.363 108.469 108.800 0.053 0.000 2.157 1113 G HA2 -0.246 3.715 3.960 0.000 0.000 0.239 1113 G HA3 -0.246 3.715 3.960 0.000 0.000 0.239 1113 G C 0.029 174.959 174.900 0.049 0.000 0.982 1113 G CA 0.140 45.270 45.100 0.050 0.000 0.650 1113 G HN 0.585 nan 8.290 nan 0.000 0.527 1114 N N 0.992 119.723 118.700 0.052 0.000 2.558 1114 N HA 0.368 5.108 4.740 0.000 0.000 0.233 1114 N C 1.146 176.699 175.510 0.073 0.000 1.038 1114 N CA -0.109 52.968 53.050 0.045 0.000 0.934 1114 N CB 0.582 39.081 38.487 0.021 0.000 1.175 1114 N HN 0.533 nan 8.380 nan 0.000 0.512 1115 E N 1.467 121.718 120.200 0.086 0.000 2.299 1115 E HA -0.128 4.222 4.350 0.000 0.000 0.193 1115 E C 0.894 177.572 176.600 0.130 0.000 0.998 1115 E CA 0.414 56.893 56.400 0.133 0.000 0.851 1115 E CB 0.371 30.139 29.700 0.113 0.000 0.795 1115 E HN 0.526 nan 8.360 nan 0.000 0.492 1116 Q N 0.939 120.786 119.800 0.078 0.000 2.083 1116 Q HA -0.097 4.243 4.340 0.000 0.000 0.198 1116 Q C 2.082 178.142 176.000 0.100 0.000 0.969 1116 Q CA 0.952 56.805 55.803 0.083 0.000 0.838 1116 Q CB -0.230 28.531 28.738 0.037 0.000 0.900 1116 Q HN 0.170 nan 8.270 nan 0.000 0.436 1117 V N -0.173 119.760 119.914 0.030 0.000 2.407 1117 V HA -0.123 3.997 4.120 0.000 0.000 0.248 1117 V C 1.864 177.900 176.094 -0.098 0.000 1.055 1117 V CA 2.215 64.501 62.300 -0.023 0.000 1.049 1117 V CB -0.798 30.992 31.823 -0.055 0.000 0.662 1117 V HN 0.564 nan 8.190 nan 0.000 0.455 1118 G N -1.233 107.458 108.800 -0.182 0.000 2.418 1118 G HA2 -0.310 3.651 3.960 0.000 0.000 0.217 1118 G HA3 -0.310 3.651 3.960 0.000 0.000 0.217 1118 G C 1.528 176.377 174.900 -0.085 0.000 1.158 1118 G CA 1.011 45.811 45.100 -0.500 0.000 0.771 1118 G HN 0.560 nan 8.290 nan 0.000 0.545 1119 F N 2.040 121.998 119.950 0.012 0.000 2.069 1119 F HA -0.098 4.429 4.527 0.001 0.000 0.298 1119 F C 2.308 178.120 175.800 0.019 0.000 1.113 1119 F CA 2.082 60.121 58.000 0.065 0.000 1.214 1119 F CB -0.043 38.998 39.000 0.067 0.000 0.978 1119 F HN 0.083 nan 8.300 nan 0.000 0.474 1120 D N 0.549 121.049 120.400 0.165 0.000 2.117 1120 D HA -0.199 4.442 4.640 0.000 0.000 0.197 1120 D C 2.352 178.620 176.300 -0.053 0.000 0.987 1120 D CA 1.429 55.471 54.000 0.069 0.000 0.829 1120 D CB -0.713 40.147 40.800 0.099 0.000 0.961 1120 D HN 0.398 nan 8.370 nan 0.000 0.460 1121 L N 0.473 121.650 121.223 -0.076 0.000 1.994 1121 L HA -0.167 4.173 4.340 0.000 0.000 0.208 1121 L C 2.290 179.106 176.870 -0.090 0.000 1.071 1121 L CA 0.997 55.784 54.840 -0.089 0.000 0.745 1121 L CB -0.085 41.895 42.059 -0.130 0.000 0.892 1121 L HN -0.123 nan 8.230 nan 0.000 0.431 1122 V N 0.122 119.972 119.914 -0.107 0.000 2.343 1122 V HA -0.323 3.797 4.120 0.000 0.000 0.247 1122 V C 2.541 178.552 176.094 -0.138 0.000 1.051 1122 V CA 2.229 64.482 62.300 -0.078 0.000 1.036 1122 V CB -0.656 31.159 31.823 -0.014 0.000 0.654 1122 V HN 0.490 nan 8.190 nan 0.000 0.451 1123 K N 0.379 120.624 120.400 -0.258 0.000 2.057 1123 K HA -0.161 4.159 4.320 0.000 0.000 0.207 1123 K C 2.180 178.708 176.600 -0.121 0.000 1.049 1123 K CA 1.533 57.666 56.287 -0.258 0.000 0.931 1123 K CB -0.351 31.904 32.500 -0.408 0.000 0.714 1123 K HN 0.411 nan 8.250 nan 0.000 0.440 1124 A N 0.668 123.436 122.820 -0.087 0.000 1.902 1124 A HA -0.171 4.149 4.320 0.000 0.000 0.217 1124 A C 2.397 179.960 177.584 -0.036 0.000 1.181 1124 A CA 1.681 53.691 52.037 -0.045 0.000 0.623 1124 A CB -0.986 17.995 19.000 -0.031 0.000 0.818 1124 A HN 0.571 nan 8.150 nan 0.000 0.443 1125 C N -0.898 118.380 119.300 -0.037 0.000 2.440 1125 C HA -0.006 4.454 4.460 0.000 0.000 0.278 1125 C C 2.686 177.663 174.990 -0.021 0.000 1.295 1125 C CA 1.397 60.403 59.018 -0.021 0.000 1.738 1125 C CB -0.756 26.977 27.740 -0.011 0.000 1.987 1125 C HN 0.711 nan 8.230 nan 0.000 0.492 1126 K N 1.729 122.108 120.400 -0.034 0.000 2.057 1126 K HA -0.132 4.188 4.320 0.000 0.000 0.207 1126 K C 1.742 178.328 176.600 -0.024 0.000 1.049 1126 K CA 1.683 57.953 56.287 -0.029 0.000 0.931 1126 K CB -0.426 32.047 32.500 -0.045 0.000 0.714 1126 K HN 0.544 nan 8.250 nan 0.000 0.440 1127 E N -0.376 119.807 120.200 -0.028 0.000 2.077 1127 E HA -0.167 4.183 4.350 0.000 0.000 0.193 1127 E C 1.942 178.535 176.600 -0.013 0.000 0.989 1127 E CA 1.197 57.586 56.400 -0.018 0.000 0.800 1127 E CB -0.212 29.477 29.700 -0.017 0.000 0.746 1127 E HN 0.457 nan 8.360 nan 0.000 0.452 1128 A N 0.619 123.431 122.820 -0.013 0.000 1.873 1128 A HA -0.183 4.137 4.320 0.000 0.000 0.215 1128 A C 2.418 179.997 177.584 -0.008 0.000 1.186 1128 A CA 1.171 53.202 52.037 -0.010 0.000 0.616 1128 A CB -0.826 18.169 19.000 -0.009 0.000 0.823 1128 A HN 0.362 nan 8.150 nan 0.000 0.442 1129 C N -1.022 118.273 119.300 -0.008 0.000 2.432 1129 C HA 0.054 4.514 4.460 0.000 0.000 0.277 1129 C C 3.338 178.324 174.990 -0.006 0.000 1.249 1129 C CA 0.820 59.834 59.018 -0.007 0.000 1.725 1129 C CB -1.324 26.413 27.740 -0.006 0.000 2.028 1129 C HN 0.700 nan 8.230 nan 0.000 0.477 1130 A N 0.468 123.284 122.820 -0.007 0.000 1.940 1130 A HA 0.025 4.345 4.320 0.000 0.000 0.219 1130 A C 2.323 179.904 177.584 -0.005 0.000 1.176 1130 A CA 2.064 54.098 52.037 -0.005 0.000 0.631 1130 A CB -0.821 18.176 19.000 -0.005 0.000 0.814 1130 A HN 0.606 nan 8.150 nan 0.000 0.446 1131 A N -0.700 122.116 122.820 -0.005 0.000 2.015 1131 A HA 0.280 4.600 4.320 0.000 0.000 0.219 1131 A C 2.092 179.673 177.584 -0.005 0.000 1.163 1131 A CA 1.670 53.704 52.037 -0.005 0.000 0.646 1131 A CB -0.532 18.465 19.000 -0.005 0.000 0.806 1131 A HN 1.098 nan 8.150 nan 0.000 0.448 1132 A N -0.983 121.833 122.820 -0.006 0.000 2.387 1132 A HA 0.294 4.615 4.320 0.000 0.000 0.234 1132 A C 0.567 178.148 177.584 -0.005 0.000 1.253 1132 A CA 0.221 52.255 52.037 -0.006 0.000 0.894 1132 A CB -0.272 18.725 19.000 -0.006 0.000 0.963 1132 A HN 0.451 nan 8.150 nan 0.000 0.508 1133 N N -0.677 118.019 118.700 -0.005 0.000 2.740 1133 N HA -0.127 4.613 4.740 0.000 0.000 0.248 1133 N C -0.578 174.927 175.510 -0.008 0.000 1.062 1133 N CA 1.068 54.115 53.050 -0.006 0.000 0.704 1133 N CB -1.565 36.918 38.487 -0.006 0.000 0.968 1133 N HN 0.263 nan 8.380 nan 0.000 0.547 1134 V N 1.153 121.062 119.914 -0.008 0.000 2.459 1134 V HA 0.411 4.532 4.120 0.000 0.000 0.295 1134 V C 0.893 176.981 176.094 -0.009 0.000 1.029 1134 V CA -0.774 61.519 62.300 -0.011 0.000 0.874 1134 V CB 2.215 34.033 31.823 -0.010 0.000 0.985 1134 V HN 0.120 nan 8.190 nan 0.000 0.438 1135 L N 4.701 125.918 121.223 -0.011 0.000 2.397 1135 L HA 0.396 4.736 4.340 0.000 0.000 0.271 1135 L C -0.399 176.470 176.870 -0.000 0.000 1.148 1135 L CA -0.309 54.534 54.840 0.005 0.000 0.825 1135 L CB 1.010 43.084 42.059 0.026 0.000 1.117 1135 L HN 0.454 nan 8.230 nan 0.000 0.456 1136 L N 4.270 125.507 121.223 0.023 0.000 2.298 1136 L HA 0.386 4.726 4.340 0.000 0.000 0.284 1136 L C -0.525 176.377 176.870 0.053 0.000 1.013 1136 L CA -0.130 54.722 54.840 0.019 0.000 0.824 1136 L CB 0.901 42.971 42.059 0.018 0.000 1.221 1136 L HN 0.433 nan 8.230 nan 0.000 0.418 1137 K N 4.239 124.646 120.400 0.012 0.000 2.123 1137 K HA 0.679 4.999 4.320 0.000 0.000 0.259 1137 K C -1.267 175.359 176.600 0.042 0.000 0.960 1137 K CA -0.936 55.369 56.287 0.030 0.000 0.872 1137 K CB 2.364 34.796 32.500 -0.115 0.000 1.079 1137 K HN 0.343 nan 8.250 nan 0.000 0.440 1138 V N 3.942 123.901 119.914 0.075 0.000 2.407 1138 V HA 0.313 4.433 4.120 0.000 0.000 0.291 1138 V C -0.230 175.917 176.094 0.088 0.000 1.018 1138 V CA -0.809 61.554 62.300 0.105 0.000 0.842 1138 V CB 1.183 33.095 31.823 0.148 0.000 0.996 1138 V HN 0.629 nan 8.190 nan 0.000 0.426 1139 I N 6.192 126.826 120.570 0.107 0.000 2.337 1139 I HA 0.269 4.439 4.170 0.000 0.000 0.291 1139 I C 1.280 177.468 176.117 0.119 0.000 1.046 1139 I CA -0.037 61.314 61.300 0.085 0.000 1.324 1139 I CB 1.078 39.141 38.000 0.105 0.000 1.409 1139 I HN 0.728 nan 8.210 nan 0.000 0.494 1140 I N 1.731 122.320 120.570 0.032 0.000 3.603 1140 I HA 0.263 4.433 4.170 0.000 0.000 0.297 1140 I C 0.453 176.521 176.117 -0.083 0.000 1.269 1140 I CA 0.049 61.339 61.300 -0.017 0.000 1.361 1140 I CB -0.012 37.885 38.000 -0.172 0.000 1.063 1140 I HN 0.611 nan 8.210 nan 0.000 0.448 1141 E N 2.347 122.458 120.200 -0.149 0.000 2.260 1141 E HA -0.189 4.161 4.350 0.000 0.000 0.204 1141 E C 1.037 177.465 176.600 -0.287 0.000 1.319 1141 E CA 0.751 56.952 56.400 -0.332 0.000 0.679 1141 E CB -1.411 27.789 29.700 -0.833 0.000 1.158 1141 E HN 0.776 nan 8.360 nan 0.000 0.376 1142 T N -2.628 111.844 114.554 -0.136 0.000 2.803 1142 T HA -0.160 4.191 4.350 0.000 0.000 0.269 1142 T C 1.894 176.548 174.700 -0.076 0.000 1.052 1142 T CA 1.259 63.314 62.100 -0.075 0.000 1.136 1142 T CB -0.272 68.593 68.868 -0.005 0.000 0.864 1142 T HN 0.443 nan 8.240 nan 0.000 0.467 1143 G N 0.879 109.627 108.800 -0.088 0.000 2.443 1143 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 1143 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 1143 G C 1.681 176.536 174.900 -0.075 0.000 1.131 1143 G CA 0.328 45.392 45.100 -0.060 0.000 0.775 1143 G HN 0.445 nan 8.290 nan 0.000 0.547 1144 E N 0.162 120.269 120.200 -0.155 0.000 2.166 1144 E HA 0.129 4.479 4.350 0.000 0.000 0.192 1144 E C 2.705 179.280 176.600 -0.042 0.000 0.967 1144 E CA -0.035 56.297 56.400 -0.114 0.000 0.840 1144 E CB -0.221 29.336 29.700 -0.239 0.000 0.795 1144 E HN 0.386 nan 8.360 nan 0.000 0.470 1145 L N 0.761 121.937 121.223 -0.079 0.000 2.012 1145 L HA -0.246 4.095 4.340 0.000 0.000 0.210 1145 L C 1.533 178.411 176.870 0.014 0.000 1.073 1145 L CA 1.647 56.491 54.840 0.006 0.000 0.748 1145 L CB -0.338 41.714 42.059 -0.012 0.000 0.891 1145 L HN 0.129 nan 8.230 nan 0.000 0.431 1146 K N -1.334 119.063 120.400 -0.004 0.000 7.382 1146 K HA -0.313 4.007 4.320 0.000 0.000 0.476 1146 K C 0.515 177.121 176.600 0.010 0.000 0.371 1146 K CA 1.993 58.283 56.287 0.005 0.000 1.942 1146 K CB -1.271 31.237 32.500 0.013 0.000 0.717 1146 K HN 0.385 nan 8.250 nan 0.000 0.835 1147 D N 0.845 121.254 120.400 0.015 0.000 2.350 1147 D HA 0.040 4.680 4.640 0.000 0.000 0.249 1147 D C 1.033 177.339 176.300 0.009 0.000 1.119 1147 D CA 0.346 54.355 54.000 0.014 0.000 0.886 1147 D CB 1.128 41.941 40.800 0.021 0.000 1.195 1147 D HN 0.299 nan 8.370 nan 0.000 0.437 1148 E N 3.042 123.246 120.200 0.006 0.000 2.085 1148 E HA -0.288 4.062 4.350 0.000 0.000 0.194 1148 E C 1.650 178.250 176.600 0.000 0.000 0.994 1148 E CA 1.278 57.678 56.400 0.001 0.000 0.801 1148 E CB -0.064 29.635 29.700 -0.002 0.000 0.743 1148 E HN 0.602 nan 8.360 nan 0.000 0.453 1149 A N 0.853 123.676 122.820 0.005 0.000 1.933 1149 A HA -0.122 4.199 4.320 0.000 0.000 0.218 1149 A C 2.193 179.783 177.584 0.010 0.000 1.175 1149 A CA 1.072 53.113 52.037 0.007 0.000 0.628 1149 A CB -0.521 18.486 19.000 0.012 0.000 0.814 1149 A HN 0.329 nan 8.150 nan 0.000 0.444 1150 L N -0.702 120.531 121.223 0.015 0.000 2.109 1150 L HA -0.109 4.232 4.340 0.000 0.000 0.207 1150 L C 2.403 179.268 176.870 -0.008 0.000 1.086 1150 L CA 0.868 55.721 54.840 0.020 0.000 0.760 1150 L CB -0.416 41.667 42.059 0.040 0.000 0.910 1150 L HN 0.369 nan 8.230 nan 0.000 0.437 1151 I N -0.429 120.133 120.570 -0.014 0.000 2.179 1151 I HA -0.310 3.860 4.170 0.000 0.000 0.242 1151 I C 2.737 178.831 176.117 -0.039 0.000 1.088 1151 I CA 1.369 62.650 61.300 -0.031 0.000 1.357 1151 I CB -0.304 37.688 38.000 -0.013 0.000 1.051 1151 I HN 0.203 nan 8.210 nan 0.000 0.409 1152 R N 0.489 120.977 120.500 -0.021 0.000 2.081 1152 R HA -0.193 4.147 4.340 0.000 0.000 0.235 1152 R C 2.329 178.616 176.300 -0.021 0.000 1.131 1152 R CA 1.212 57.301 56.100 -0.018 0.000 0.960 1152 R CB -0.312 29.982 30.300 -0.010 0.000 0.856 1152 R HN 0.106 nan 8.270 nan 0.000 0.436 1153 K N 1.176 121.567 120.400 -0.015 0.000 2.026 1153 K HA -0.056 4.264 4.320 0.000 0.000 0.208 1153 K C 1.900 178.472 176.600 -0.046 0.000 1.048 1153 K CA 1.749 58.036 56.287 0.001 0.000 0.929 1153 K CB -0.473 32.045 32.500 0.030 0.000 0.713 1153 K HN 0.136 nan 8.250 nan 0.000 0.439 1154 A N -0.002 122.731 122.820 -0.144 0.000 1.908 1154 A HA -0.161 4.159 4.320 0.000 0.000 0.218 1154 A C 2.283 179.641 177.584 -0.377 0.000 1.181 1154 A CA 2.286 54.046 52.037 -0.462 0.000 0.627 1154 A CB -0.907 17.725 19.000 -0.613 0.000 0.818 1154 A HN 0.381 nan 8.150 nan 0.000 0.445 1155 S N -0.732 114.860 115.700 -0.179 0.000 2.356 1155 S HA -0.200 4.270 4.470 0.000 0.000 0.223 1155 S C 1.997 176.585 174.600 -0.020 0.000 1.032 1155 S CA 1.448 59.601 58.200 -0.077 0.000 1.005 1155 S CB -0.331 62.856 63.200 -0.021 0.000 0.867 1155 S HN 0.766 nan 8.310 nan 0.000 0.449 1156 E N 0.923 121.123 120.200 -0.000 0.000 2.051 1156 E HA -0.159 4.191 4.350 0.000 0.000 0.192 1156 E C 2.018 178.677 176.600 0.098 0.000 0.991 1156 E CA 1.165 57.594 56.400 0.047 0.000 0.799 1156 E CB -0.233 29.494 29.700 0.045 0.000 0.748 1156 E HN 0.487 nan 8.360 nan 0.000 0.449 1157 I N 0.818 121.460 120.570 0.119 0.000 2.163 1157 I HA -0.281 3.889 4.170 0.000 0.000 0.243 1157 I C 2.621 178.896 176.117 0.263 0.000 1.085 1157 I CA 1.154 62.611 61.300 0.262 0.000 1.347 1157 I CB -0.254 37.967 38.000 0.368 0.000 1.044 1157 I HN 0.085 nan 8.210 nan 0.000 0.408 1158 S N 0.765 116.566 115.700 0.168 0.000 2.368 1158 S HA -0.142 4.328 4.470 0.000 0.000 0.225 1158 S C 2.010 176.668 174.600 0.097 0.000 1.030 1158 S CA 1.355 59.646 58.200 0.153 0.000 0.999 1158 S CB -0.349 62.894 63.200 0.073 0.000 0.844 1158 S HN 0.317 nan 8.310 nan 0.000 0.459 1159 I N 1.346 121.968 120.570 0.086 0.000 2.179 1159 I HA -0.228 3.942 4.170 0.000 0.000 0.242 1159 I C 2.373 178.545 176.117 0.092 0.000 1.088 1159 I CA 1.283 62.629 61.300 0.076 0.000 1.357 1159 I CB -0.265 37.776 38.000 0.069 0.000 1.051 1159 I HN 0.211 nan 8.210 nan 0.000 0.409 1160 K N 0.732 121.221 120.400 0.149 0.000 2.147 1160 K HA -0.110 4.210 4.320 0.000 0.000 0.205 1160 K C 2.000 178.723 176.600 0.206 0.000 1.049 1160 K CA 1.445 57.867 56.287 0.225 0.000 0.936 1160 K CB -0.220 32.478 32.500 0.331 0.000 0.722 1160 K HN 0.319 nan 8.250 nan 0.000 0.446 1161 A N 0.183 123.005 122.820 0.003 0.000 2.206 1161 A HA 0.159 4.479 4.320 0.000 0.000 0.211 1161 A C 1.320 178.783 177.584 -0.202 0.000 1.158 1161 A CA 0.971 52.746 52.037 -0.435 0.000 0.761 1161 A CB -0.116 18.519 19.000 -0.608 0.000 0.801 1161 A HN 0.427 nan 8.150 nan 0.000 0.473 1162 G N -2.262 106.505 108.800 -0.056 0.000 2.159 1162 G HA2 0.201 4.161 3.960 0.000 0.000 0.170 1162 G HA3 0.201 4.161 3.960 0.000 0.000 0.170 1162 G C 0.336 175.235 174.900 -0.002 0.000 1.007 1162 G CA -0.002 45.083 45.100 -0.025 0.000 0.672 1162 G HN 1.482 nan 8.290 nan 0.000 0.507 1163 A N 0.305 123.136 122.820 0.019 0.000 2.540 1163 A HA 0.461 4.781 4.320 0.000 0.000 0.239 1163 A C 1.219 178.825 177.584 0.038 0.000 1.061 1163 A CA 1.076 53.139 52.037 0.044 0.000 0.758 1163 A CB 0.282 19.324 19.000 0.070 0.000 0.991 1163 A HN 0.242 nan 8.150 nan 0.000 0.502 1164 D N 0.514 120.948 120.400 0.057 0.000 2.305 1164 D HA 0.159 4.799 4.640 0.000 0.000 0.206 1164 D C -0.484 175.814 176.300 -0.004 0.000 0.974 1164 D CA 1.288 55.307 54.000 0.031 0.000 0.871 1164 D CB 0.117 40.960 40.800 0.072 0.000 0.947 1164 D HN 0.472 nan 8.370 nan 0.000 0.516 1165 F N 0.019 119.939 119.950 -0.050 0.000 2.601 1165 F HA 0.383 4.911 4.527 0.001 0.000 0.309 1165 F C -0.431 175.355 175.800 -0.023 0.000 1.089 1165 F CA -1.344 56.623 58.000 -0.057 0.000 0.940 1165 F CB 1.867 40.791 39.000 -0.126 0.000 1.273 1165 F HN -0.308 nan 8.300 nan 0.000 0.450 1166 I N 0.692 121.382 120.570 0.201 0.000 2.404 1166 I HA 0.667 4.837 4.170 0.000 0.000 0.293 1166 I C -1.154 175.007 176.117 0.073 0.000 0.992 1166 I CA -0.728 60.659 61.300 0.145 0.000 1.149 1166 I CB 1.991 40.080 38.000 0.148 0.000 1.315 1166 I HN 0.552 nan 8.210 nan 0.000 0.446 1167 K N 3.637 124.032 120.400 -0.009 0.000 2.324 1167 K HA 0.400 4.720 4.320 0.000 0.000 0.253 1167 K C 0.826 177.381 176.600 -0.075 0.000 0.932 1167 K CA -0.256 55.943 56.287 -0.148 0.000 0.799 1167 K CB 2.092 34.506 32.500 -0.144 0.000 1.154 1167 K HN 0.872 nan 8.250 nan 0.000 0.425 1168 T N -0.479 114.009 114.554 -0.110 0.000 2.737 1168 T HA 0.002 4.352 4.350 0.000 0.000 0.265 1168 T C 0.394 175.074 174.700 -0.035 0.000 1.038 1168 T CA 0.740 62.836 62.100 -0.007 0.000 1.144 1168 T CB -0.116 68.774 68.868 0.037 0.000 0.866 1168 T HN 0.409 nan 8.240 nan 0.000 0.434 1169 S N -0.266 115.405 115.700 -0.049 0.000 2.565 1169 S HA 0.464 4.934 4.470 0.000 0.000 0.269 1169 S C 0.818 175.418 174.600 0.001 0.000 1.153 1169 S CA -0.299 57.877 58.200 -0.041 0.000 0.835 1169 S CB 1.763 64.942 63.200 -0.035 0.000 1.122 1169 S HN 0.515 nan 8.310 nan 0.000 0.462 1170 T N -1.481 113.074 114.554 0.001 0.000 3.043 1170 T HA 0.334 4.684 4.350 0.000 0.000 0.263 1170 T C 1.524 176.293 174.700 0.114 0.000 1.094 1170 T CA 1.000 63.151 62.100 0.084 0.000 1.127 1170 T CB -0.447 68.314 68.868 -0.178 0.000 0.905 1170 T HN 1.916 nan 8.240 nan 0.000 0.490 1171 G N 1.521 110.342 108.800 0.035 0.000 2.159 1171 G HA2 -0.224 3.736 3.960 0.000 0.000 0.256 1171 G HA3 -0.224 3.736 3.960 0.000 0.000 0.256 1171 G C 0.766 175.686 174.900 0.034 0.000 0.977 1171 G CA 0.356 45.480 45.100 0.039 0.000 0.652 1171 G HN 0.513 nan 8.290 nan 0.000 0.531 1172 K N -0.439 119.962 120.400 0.001 0.000 2.438 1172 K HA 0.421 4.742 4.320 0.000 0.000 0.206 1172 K C 0.991 177.579 176.600 -0.020 0.000 1.081 1172 K CA 0.905 57.183 56.287 -0.016 0.000 1.053 1172 K CB 0.989 33.436 32.500 -0.088 0.000 0.908 1172 K HN 0.978 nan 8.250 nan 0.000 0.556 1173 V N -3.495 116.406 119.914 -0.021 0.000 3.204 1173 V HA 0.706 4.826 4.120 0.000 0.000 0.316 1173 V C 1.269 177.362 176.094 -0.001 0.000 1.160 1173 V CA -0.473 61.820 62.300 -0.012 0.000 1.044 1173 V CB 1.402 33.206 31.823 -0.032 0.000 1.136 1173 V HN -0.101 nan 8.190 nan 0.000 0.455 1174 A N 0.345 123.168 122.820 0.004 0.000 1.930 1174 A HA 0.280 4.601 4.320 0.000 0.000 0.217 1174 A C 0.952 178.543 177.584 0.012 0.000 1.175 1174 A CA 1.484 53.527 52.037 0.011 0.000 0.627 1174 A CB -0.390 18.618 19.000 0.014 0.000 0.815 1174 A HN 0.994 nan 8.150 nan 0.000 0.443 1175 V N 1.422 121.339 119.914 0.005 0.000 2.448 1175 V HA 0.316 4.436 4.120 0.000 0.000 0.295 1175 V C -0.362 175.735 176.094 0.004 0.000 1.025 1175 V CA -0.923 61.384 62.300 0.012 0.000 0.859 1175 V CB 1.335 33.166 31.823 0.012 0.000 0.988 1175 V HN 0.485 nan 8.190 nan 0.000 0.431 1176 N N 2.108 120.821 118.700 0.022 0.000 3.245 1176 N HA 0.552 5.292 4.740 0.000 0.000 0.333 1176 N C 0.259 175.800 175.510 0.052 0.000 1.403 1176 N CA -0.371 52.690 53.050 0.019 0.000 0.648 1176 N CB 0.574 39.070 38.487 0.014 0.000 1.572 1176 N HN 0.648 nan 8.380 nan 0.000 0.516 1177 A N 0.839 123.696 122.820 0.062 0.000 2.498 1177 A HA 0.383 4.703 4.320 0.000 0.000 0.239 1177 A C 0.448 178.175 177.584 0.238 0.000 1.068 1177 A CA 0.414 52.529 52.037 0.129 0.000 0.766 1177 A CB -0.414 18.600 19.000 0.024 0.000 1.003 1177 A HN 0.606 nan 8.150 nan 0.000 0.497 1178 T N -0.527 114.205 114.554 0.296 0.000 2.896 1178 T HA 0.641 4.991 4.350 0.000 0.000 0.297 1178 T C -2.495 172.405 174.700 0.333 0.000 1.108 1178 T CA -1.597 60.676 62.100 0.288 0.000 1.004 1178 T CB 1.801 70.757 68.868 0.147 0.000 1.159 1178 T HN 0.199 nan 8.240 nan 0.000 0.499 1179 P HA 0.033 nan 4.420 nan 0.000 0.218 1179 P C 1.778 179.108 177.300 0.050 0.000 1.148 1179 P CA 1.944 65.023 63.100 -0.036 0.000 0.822 1179 P CB -0.143 31.440 31.700 -0.194 0.000 0.784 1180 E N 0.303 120.530 120.200 0.046 0.000 2.051 1180 E HA -0.228 4.122 4.350 0.000 0.000 0.192 1180 E C 2.127 178.754 176.600 0.045 0.000 0.991 1180 E CA 2.102 58.520 56.400 0.029 0.000 0.799 1180 E CB -1.743 27.970 29.700 0.022 0.000 0.748 1180 E HN 0.449 nan 8.360 nan 0.000 0.449 1181 S N 0.305 116.058 115.700 0.088 0.000 2.383 1181 S HA 0.184 4.655 4.470 0.000 0.000 0.227 1181 S C 2.553 177.215 174.600 0.103 0.000 1.026 1181 S CA 1.455 59.709 58.200 0.091 0.000 0.981 1181 S CB -0.311 62.950 63.200 0.102 0.000 0.818 1181 S HN 0.946 nan 8.310 nan 0.000 0.472 1182 A N 2.578 125.512 122.820 0.191 0.000 1.877 1182 A HA -0.078 4.242 4.320 0.000 0.000 0.216 1182 A C 2.349 179.810 177.584 -0.205 0.000 1.186 1182 A CA 1.641 53.730 52.037 0.086 0.000 0.620 1182 A CB -0.825 18.462 19.000 0.478 0.000 0.822 1182 A HN 0.589 nan 8.150 nan 0.000 0.443 1183 R N -0.331 120.126 120.500 -0.071 0.000 2.081 1183 R HA -0.091 4.249 4.340 0.000 0.000 0.235 1183 R C 1.954 178.178 176.300 -0.127 0.000 1.131 1183 R CA 1.753 57.785 56.100 -0.112 0.000 0.960 1183 R CB -0.420 29.838 30.300 -0.069 0.000 0.856 1183 R HN 0.548 nan 8.270 nan 0.000 0.436 1184 I N 0.468 120.991 120.570 -0.079 0.000 2.179 1184 I HA -0.332 3.838 4.170 0.000 0.000 0.242 1184 I C 2.457 178.526 176.117 -0.079 0.000 1.088 1184 I CA 1.538 62.800 61.300 -0.064 0.000 1.357 1184 I CB -0.152 37.831 38.000 -0.029 0.000 1.051 1184 I HN 0.282 nan 8.210 nan 0.000 0.409 1185 M N -0.669 118.871 119.600 -0.100 0.000 2.175 1185 M HA -0.208 4.272 4.480 0.000 0.000 0.264 1185 M C 2.416 178.635 176.300 -0.135 0.000 1.063 1185 M CA 1.817 57.069 55.300 -0.080 0.000 1.119 1185 M CB -0.283 32.329 32.600 0.019 0.000 1.377 1185 M HN 0.228 nan 8.290 nan 0.000 0.415 1186 M N -0.359 119.065 119.600 -0.294 0.000 2.229 1186 M HA -0.177 4.303 4.480 0.000 0.000 0.264 1186 M C 1.777 178.038 176.300 -0.065 0.000 1.063 1186 M CA 1.530 56.743 55.300 -0.147 0.000 1.114 1186 M CB -0.393 32.089 32.600 -0.197 0.000 1.387 1186 M HN 0.248 nan 8.290 nan 0.000 0.420 1187 E N -0.290 119.834 120.200 -0.127 0.000 2.153 1187 E HA -0.164 4.187 4.350 0.000 0.000 0.194 1187 E C 1.987 178.559 176.600 -0.048 0.000 0.988 1187 E CA 1.223 57.555 56.400 -0.113 0.000 0.811 1187 E CB -0.087 29.548 29.700 -0.108 0.000 0.746 1187 E HN 0.324 nan 8.360 nan 0.000 0.466 1188 V N 1.429 121.329 119.914 -0.024 0.000 2.307 1188 V HA -0.254 3.866 4.120 0.000 0.000 0.245 1188 V C 2.239 178.353 176.094 0.034 0.000 1.045 1188 V CA 1.455 63.757 62.300 0.004 0.000 1.024 1188 V CB -0.395 31.432 31.823 0.007 0.000 0.651 1188 V HN 0.263 nan 8.190 nan 0.000 0.449 1189 I N -0.186 120.424 120.570 0.066 0.000 2.151 1189 I HA -0.311 3.859 4.170 0.000 0.000 0.243 1189 I C 2.783 178.970 176.117 0.118 0.000 1.080 1189 I CA 2.057 63.414 61.300 0.095 0.000 1.339 1189 I CB -0.484 37.583 38.000 0.112 0.000 1.039 1189 I HN 0.242 nan 8.210 nan 0.000 0.409 1190 R N 0.900 121.502 120.500 0.171 0.000 2.073 1190 R HA -0.193 4.148 4.340 0.000 0.000 0.234 1190 R C 1.827 178.148 176.300 0.035 0.000 1.134 1190 R CA 2.084 58.263 56.100 0.132 0.000 0.952 1190 R CB -0.195 30.050 30.300 -0.090 0.000 0.850 1190 R HN 0.294 nan 8.270 nan 0.000 0.433 1191 D N 0.237 120.640 120.400 0.004 0.000 2.178 1191 D HA -0.127 4.514 4.640 0.000 0.000 0.202 1191 D C 1.764 178.071 176.300 0.010 0.000 0.974 1191 D CA 1.236 55.233 54.000 -0.006 0.000 0.841 1191 D CB -0.039 40.751 40.800 -0.016 0.000 0.953 1191 D HN 0.335 nan 8.370 nan 0.000 0.478 1192 M N -0.853 118.762 119.600 0.024 0.000 2.595 1192 M HA 0.116 4.596 4.480 0.000 0.000 0.248 1192 M C 1.102 177.422 176.300 0.033 0.000 1.119 1192 M CA 0.653 55.971 55.300 0.030 0.000 1.079 1192 M CB 0.424 33.047 32.600 0.039 0.000 1.472 1192 M HN 0.079 nan 8.290 nan 0.000 0.501 1193 G N 1.198 110.019 108.800 0.036 0.000 2.147 1193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 1193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 1193 G C 0.392 175.315 174.900 0.038 0.000 1.005 1193 G CA 0.333 45.454 45.100 0.035 0.000 0.713 1193 G HN 0.571 nan 8.290 nan 0.000 0.515 1194 V N -1.636 118.303 119.914 0.041 0.000 3.121 1194 V HA 0.461 4.581 4.120 0.000 0.000 0.344 1194 V C 1.772 177.894 176.094 0.046 0.000 1.390 1194 V CA 0.892 63.218 62.300 0.044 0.000 1.177 1194 V CB 0.636 32.488 31.823 0.047 0.000 1.163 1194 V HN 0.461 nan 8.190 nan 0.000 0.484 1195 E N 1.573 121.772 120.200 -0.002 0.000 2.265 1195 E HA -0.221 4.129 4.350 0.000 0.000 0.196 1195 E C 1.444 178.170 176.600 0.209 0.000 0.996 1195 E CA 1.217 57.576 56.400 -0.068 0.000 0.832 1195 E CB -0.210 29.130 29.700 -0.601 0.000 0.756 1195 E HN 0.688 nan 8.360 nan 0.000 0.491 1196 K N 0.525 121.005 120.400 0.134 0.000 2.217 1196 K HA -0.023 4.298 4.320 0.000 0.000 0.202 1196 K C 1.894 178.652 176.600 0.263 0.000 1.051 1196 K CA 1.663 58.052 56.287 0.169 0.000 0.952 1196 K CB 0.083 32.639 32.500 0.093 0.000 0.736 1196 K HN 0.354 nan 8.250 nan 0.000 0.453 1197 T N -2.739 111.900 114.554 0.142 0.000 3.010 1197 T HA 0.190 4.540 4.350 0.000 0.000 0.257 1197 T C 0.374 175.053 174.700 -0.035 0.000 1.020 1197 T CA -0.390 61.738 62.100 0.047 0.000 0.938 1197 T CB 0.423 69.309 68.868 0.031 0.000 1.049 1197 T HN -0.216 nan 8.240 nan 0.000 0.522 1198 V N 1.552 121.467 119.914 0.003 0.000 2.483 1198 V HA 0.771 4.891 4.120 0.000 0.000 0.297 1198 V C 0.673 176.701 176.094 -0.111 0.000 1.027 1198 V CA -0.950 61.301 62.300 -0.081 0.000 0.855 1198 V CB 1.295 33.125 31.823 0.011 0.000 0.995 1198 V HN 0.504 nan 8.190 nan 0.000 0.424 1199 G N 2.488 110.918 108.800 -0.616 0.000 2.522 1199 G HA2 0.650 4.610 3.960 0.000 0.000 0.304 1199 G HA3 0.650 4.610 3.960 0.000 0.000 0.304 1199 G C -1.444 173.327 174.900 -0.216 0.000 1.210 1199 G CA -0.340 44.263 45.100 -0.828 0.000 0.960 1199 G HN 0.506 nan 8.290 nan 0.000 0.497 1200 F N -0.255 119.623 119.950 -0.121 0.000 2.551 1200 F HA 0.693 5.220 4.527 0.001 0.000 0.316 1200 F C -0.252 175.394 175.800 -0.257 0.000 1.089 1200 F CA -1.312 56.663 58.000 -0.042 0.000 0.915 1200 F CB 2.385 41.413 39.000 0.047 0.000 1.186 1200 F HN 0.360 nan 8.300 nan 0.000 0.456 1201 K N 8.049 127.648 120.400 -1.334 0.000 2.640 1201 K HA 0.444 4.765 4.320 0.000 0.000 0.245 1201 K C -3.081 172.745 176.600 -1.289 0.000 0.962 1201 K CA -2.086 53.504 56.287 -1.161 0.000 0.896 1201 K CB 1.751 33.882 32.500 -0.614 0.000 1.147 1201 K HN 0.292 nan 8.250 nan 0.000 0.445 1202 P HA 0.202 nan 4.420 nan 0.000 0.276 1202 P C -1.302 175.771 177.300 -0.378 0.000 1.230 1202 P CA -0.312 62.420 63.100 -0.613 0.000 0.776 1202 P CB 1.606 32.937 31.700 -0.615 0.000 0.888 1203 A N 2.184 124.866 122.820 -0.229 0.000 2.486 1203 A HA 0.791 5.112 4.320 0.000 0.000 0.300 1203 A C -0.060 177.489 177.584 -0.059 0.000 1.048 1203 A CA -0.307 51.652 52.037 -0.130 0.000 0.696 1203 A CB 1.202 20.126 19.000 -0.126 0.000 1.278 1203 A HN 0.861 nan 8.150 nan 0.000 0.405 1204 G N 0.228 109.013 108.800 -0.024 0.000 3.307 1204 G HA2 0.470 4.430 3.960 0.000 0.000 0.686 1204 G HA3 0.470 4.430 3.960 0.000 0.000 0.686 1204 G C 1.282 176.199 174.900 0.028 0.000 0.983 1204 G CA 0.795 45.898 45.100 0.005 0.000 0.804 1204 G HN 2.871 nan 8.290 nan 0.000 0.531 1205 G N -0.726 108.097 108.800 0.039 0.000 2.166 1205 G HA2 0.013 3.973 3.960 0.000 0.000 0.260 1205 G HA3 0.013 3.973 3.960 0.000 0.000 0.260 1205 G C 0.583 175.539 174.900 0.093 0.000 0.986 1205 G CA 0.814 45.951 45.100 0.062 0.000 0.683 1205 G HN 2.020 nan 8.290 nan 0.000 0.527 1206 V N 0.411 120.372 119.914 0.079 0.000 2.356 1206 V HA 0.408 4.528 4.120 0.000 0.000 0.258 1206 V C 1.365 177.485 176.094 0.043 0.000 1.065 1206 V CA 0.294 62.659 62.300 0.107 0.000 0.935 1206 V CB 0.821 32.697 31.823 0.089 0.000 1.061 1206 V HN 0.446 nan 8.190 nan 0.000 0.484 1207 R N 1.900 122.429 120.500 0.047 0.000 2.257 1207 R HA 0.157 4.497 4.340 0.000 0.000 0.195 1207 R C 0.886 177.184 176.300 -0.003 0.000 0.921 1207 R CA 0.571 56.681 56.100 0.016 0.000 1.069 1207 R CB 0.782 31.098 30.300 0.027 0.000 1.115 1207 R HN 0.738 nan 8.270 nan 0.000 0.571 1208 T N -3.312 111.245 114.554 0.005 0.000 2.932 1208 T HA 0.561 4.911 4.350 0.000 0.000 0.289 1208 T C 1.081 175.763 174.700 -0.030 0.000 1.039 1208 T CA -0.375 61.720 62.100 -0.009 0.000 1.024 1208 T CB 2.206 71.077 68.868 0.006 0.000 1.090 1208 T HN 0.016 nan 8.240 nan 0.000 0.496 1209 A N 0.909 123.708 122.820 -0.035 0.000 1.917 1209 A HA -0.087 4.233 4.320 0.000 0.000 0.219 1209 A C 2.064 179.635 177.584 -0.022 0.000 1.182 1209 A CA 2.016 54.026 52.037 -0.045 0.000 0.633 1209 A CB -1.139 17.844 19.000 -0.029 0.000 0.819 1209 A HN 0.935 nan 8.150 nan 0.000 0.448 1210 E N 0.312 120.510 120.200 -0.004 0.000 2.110 1210 E HA -0.133 4.217 4.350 0.000 0.000 0.193 1210 E C 1.591 178.205 176.600 0.024 0.000 0.988 1210 E CA 1.249 57.653 56.400 0.007 0.000 0.804 1210 E CB -0.176 29.527 29.700 0.005 0.000 0.745 1210 E HN 0.582 nan 8.360 nan 0.000 0.458 1211 D N 0.194 120.622 120.400 0.047 0.000 2.092 1211 D HA -0.170 4.470 4.640 0.000 0.000 0.193 1211 D C 1.902 178.333 176.300 0.218 0.000 0.994 1211 D CA 1.646 55.718 54.000 0.121 0.000 0.828 1211 D CB -0.480 40.428 40.800 0.180 0.000 0.963 1211 D HN 0.214 nan 8.370 nan 0.000 0.450 1212 A N 0.834 123.706 122.820 0.086 0.000 1.940 1212 A HA -0.264 4.056 4.320 0.000 0.000 0.219 1212 A C 2.147 179.850 177.584 0.199 0.000 1.176 1212 A CA 2.006 54.041 52.037 -0.003 0.000 0.631 1212 A CB -0.790 17.913 19.000 -0.496 0.000 0.814 1212 A HN 0.294 nan 8.150 nan 0.000 0.446 1213 Q N -0.186 119.670 119.800 0.093 0.000 2.096 1213 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 1213 Q C 1.936 177.998 176.000 0.103 0.000 0.982 1213 Q CA 2.009 57.864 55.803 0.087 0.000 0.850 1213 Q CB -0.128 28.631 28.738 0.036 0.000 0.901 1213 Q HN 0.715 nan 8.270 nan 0.000 0.422 1214 K N -0.706 119.732 120.400 0.064 0.000 2.057 1214 K HA -0.162 4.158 4.320 0.000 0.000 0.206 1214 K C 1.955 178.567 176.600 0.020 0.000 1.050 1214 K CA 1.512 57.784 56.287 -0.025 0.000 0.935 1214 K CB -0.175 32.227 32.500 -0.165 0.000 0.715 1214 K HN 0.258 nan 8.250 nan 0.000 0.439 1215 Y N 1.128 121.587 120.300 0.265 0.000 2.200 1215 Y HA -0.127 4.423 4.550 0.001 0.000 0.290 1215 Y C 2.064 178.136 175.900 0.287 0.000 1.137 1215 Y CA 0.989 59.314 58.100 0.374 0.000 1.163 1215 Y CB -0.310 38.523 38.460 0.622 0.000 0.988 1215 Y HN -0.051 nan 8.280 nan 0.000 0.518 1216 L N -1.037 120.400 121.223 0.358 0.000 2.141 1216 L HA -0.194 4.146 4.340 0.000 0.000 0.209 1216 L C 2.611 179.538 176.870 0.095 0.000 1.094 1216 L CA 0.930 55.824 54.840 0.090 0.000 0.763 1216 L CB -0.721 41.389 42.059 0.085 0.000 0.908 1216 L HN 0.216 nan 8.230 nan 0.000 0.437 1217 A N 0.386 123.266 122.820 0.100 0.000 1.933 1217 A HA -0.189 4.131 4.320 0.000 0.000 0.218 1217 A C 2.182 179.794 177.584 0.047 0.000 1.175 1217 A CA 1.509 53.579 52.037 0.055 0.000 0.628 1217 A CB -0.621 18.397 19.000 0.030 0.000 0.814 1217 A HN 0.381 nan 8.150 nan 0.000 0.444 1218 I N -0.333 120.281 120.570 0.073 0.000 2.252 1218 I HA -0.260 3.910 4.170 0.000 0.000 0.245 1218 I C 2.980 179.125 176.117 0.047 0.000 1.102 1218 I CA 0.993 62.317 61.300 0.040 0.000 1.385 1218 I CB -0.428 37.611 38.000 0.065 0.000 1.064 1218 I HN 0.345 nan 8.210 nan 0.000 0.414 1219 A N 0.827 123.757 122.820 0.183 0.000 1.883 1219 A HA -0.260 4.060 4.320 0.000 0.000 0.217 1219 A C 1.965 179.669 177.584 0.201 0.000 1.186 1219 A CA 2.276 54.501 52.037 0.314 0.000 0.624 1219 A CB -0.704 18.582 19.000 0.478 0.000 0.822 1219 A HN 0.348 nan 8.150 nan 0.000 0.444 1220 D N -0.730 119.750 120.400 0.134 0.000 2.123 1220 D HA -0.166 4.475 4.640 0.000 0.000 0.196 1220 D C 1.904 178.212 176.300 0.013 0.000 0.992 1220 D CA 1.469 55.526 54.000 0.094 0.000 0.833 1220 D CB -0.369 40.470 40.800 0.065 0.000 0.954 1220 D HN 0.762 nan 8.370 nan 0.000 0.455 1221 E N 0.340 120.518 120.200 -0.037 0.000 2.051 1221 E HA -0.142 4.208 4.350 0.000 0.000 0.192 1221 E C 2.200 178.682 176.600 -0.198 0.000 0.991 1221 E CA 0.659 57.002 56.400 -0.095 0.000 0.799 1221 E CB -0.090 29.554 29.700 -0.093 0.000 0.748 1221 E HN 0.231 nan 8.360 nan 0.000 0.449 1222 L N -0.757 120.260 121.223 -0.343 0.000 2.109 1222 L HA -0.060 4.280 4.340 0.000 0.000 0.207 1222 L C 1.524 177.882 176.870 -0.854 0.000 1.086 1222 L CA 0.774 55.189 54.840 -0.708 0.000 0.760 1222 L CB -0.010 41.374 42.059 -1.124 0.000 0.910 1222 L HN 0.170 nan 8.230 nan 0.000 0.437 1223 F N -0.860 118.945 119.950 -0.242 0.000 2.746 1223 F HA 0.454 4.982 4.527 0.000 0.000 0.320 1223 F C 1.062 176.802 175.800 -0.100 0.000 1.097 1223 F CA -0.048 57.765 58.000 -0.312 0.000 1.195 1223 F CB 0.310 38.847 39.000 -0.771 0.000 1.056 1223 F HN 0.003 nan 8.300 nan 0.000 0.562 1224 G N 0.684 109.538 108.800 0.089 0.000 2.692 1224 G HA2 0.122 4.083 3.960 0.000 0.000 0.686 1224 G HA3 0.122 4.083 3.960 0.000 0.000 0.686 1224 G C 0.665 175.661 174.900 0.160 0.000 1.243 1224 G CA -0.529 44.632 45.100 0.103 0.000 0.782 1224 G HN 0.455 nan 8.290 nan 0.000 0.625 1225 A N -0.128 122.758 122.820 0.109 0.000 2.121 1225 A HA 0.124 4.445 4.320 0.000 0.000 0.218 1225 A C 1.827 179.482 177.584 0.118 0.000 1.154 1225 A CA 2.356 54.456 52.037 0.105 0.000 0.679 1225 A CB -0.159 18.878 19.000 0.062 0.000 0.795 1225 A HN 0.663 nan 8.150 nan 0.000 0.458 1226 D N -2.283 118.192 120.400 0.125 0.000 2.349 1226 D HA -0.030 4.611 4.640 0.000 0.000 0.215 1226 D C 1.251 177.622 176.300 0.118 0.000 1.016 1226 D CA 0.167 54.225 54.000 0.098 0.000 0.870 1226 D CB -0.241 40.601 40.800 0.070 0.000 0.917 1226 D HN 0.761 nan 8.370 nan 0.000 0.524 1227 W N 2.094 123.390 121.300 -0.006 0.000 2.409 1227 W HA 0.059 4.720 4.660 0.001 0.000 0.299 1227 W C 1.023 177.520 176.519 -0.036 0.000 1.203 1227 W CA 1.022 58.322 57.345 -0.075 0.000 1.298 1227 W CB 0.011 29.453 29.460 -0.030 0.000 1.127 1227 W HN -0.128 nan 8.180 nan 0.000 0.528 1228 A N 2.316 125.174 122.820 0.063 0.000 3.048 1228 A HA 0.190 4.511 4.320 0.000 0.000 0.264 1228 A C -0.377 177.159 177.584 -0.080 0.000 1.796 1228 A CA 0.297 52.277 52.037 -0.096 0.000 1.445 1228 A CB -1.756 17.246 19.000 0.004 0.000 1.074 1228 A HN 0.391 nan 8.150 nan 0.000 0.621 1229 D N 0.125 120.442 120.400 -0.139 0.000 2.506 1229 D HA 0.487 5.128 4.640 0.000 0.000 0.272 1229 D C 1.140 177.437 176.300 -0.006 0.000 1.214 1229 D CA -0.085 53.892 54.000 -0.039 0.000 1.067 1229 D CB 0.610 41.394 40.800 -0.027 0.000 1.117 1229 D HN 0.076 nan 8.370 nan 0.000 0.578 1230 A N -0.638 122.191 122.820 0.016 0.000 2.067 1230 A HA -0.131 4.189 4.320 0.000 0.000 0.219 1230 A C 2.063 179.674 177.584 0.044 0.000 1.158 1230 A CA 1.484 53.544 52.037 0.039 0.000 0.661 1230 A CB -0.726 18.287 19.000 0.022 0.000 0.801 1230 A HN 0.431 nan 8.150 nan 0.000 0.452 1231 R N -0.574 119.890 120.500 -0.059 0.000 2.189 1231 R HA -0.061 4.279 4.340 0.000 0.000 0.218 1231 R C 0.895 176.776 176.300 -0.699 0.000 1.074 1231 R CA 1.733 57.679 56.100 -0.257 0.000 0.991 1231 R CB -0.593 29.496 30.300 -0.352 0.000 0.883 1231 R HN 0.675 nan 8.270 nan 0.000 0.457 1232 H N -3.147 115.668 119.070 -0.425 0.000 2.986 1232 H HA 0.287 4.843 4.556 0.000 0.000 0.267 1232 H C -1.073 173.911 175.328 -0.574 0.000 1.072 1232 H CA 0.109 55.651 56.048 -0.843 0.000 1.202 1232 H CB 0.601 29.449 29.762 -1.523 0.000 1.535 1232 H HN 0.023 nan 8.280 nan 0.000 0.522 1233 Y N 0.659 120.883 120.300 -0.127 0.000 2.482 1233 Y HA 0.491 5.041 4.550 0.000 0.000 0.334 1233 Y C -1.458 174.456 175.900 0.024 0.000 1.091 1233 Y CA -1.165 56.935 58.100 -0.001 0.000 1.027 1233 Y CB 1.270 39.683 38.460 -0.079 0.000 1.306 1233 Y HN -0.140 nan 8.280 nan 0.000 0.446 1234 R N 3.937 124.316 120.500 -0.202 0.000 2.774 1234 R HA 0.461 4.801 4.340 0.000 0.000 0.272 1234 R C -2.049 173.996 176.300 -0.426 0.000 1.000 1234 R CA -1.047 54.933 56.100 -0.200 0.000 0.906 1234 R CB 1.686 31.794 30.300 -0.321 0.000 1.227 1234 R HN 0.586 nan 8.270 nan 0.000 0.468 1235 F N -0.092 119.836 119.950 -0.037 0.000 2.411 1235 F HA 0.404 4.931 4.527 0.000 0.000 0.352 1235 F C 1.229 176.944 175.800 -0.141 0.000 1.123 1235 F CA -0.487 57.463 58.000 -0.082 0.000 1.044 1235 F CB 1.918 40.922 39.000 0.006 0.000 1.135 1235 F HN 0.590 nan 8.300 nan 0.000 0.461 1236 G N 2.527 111.304 108.800 -0.037 0.000 2.448 1236 G HA2 0.586 4.546 3.960 0.000 0.000 0.309 1236 G HA3 0.586 4.546 3.960 0.000 0.000 0.309 1236 G C -0.628 174.264 174.900 -0.013 0.000 1.027 1236 G CA 0.013 45.072 45.100 -0.069 0.000 1.104 1236 G HN 0.922 nan 8.290 nan 0.000 0.428 1237 A N 1.766 124.580 122.820 -0.010 0.000 2.564 1237 A HA 0.863 5.183 4.320 0.000 0.000 0.291 1237 A C 0.113 177.680 177.584 -0.028 0.000 1.102 1237 A CA 0.336 52.369 52.037 -0.007 0.000 0.660 1237 A CB 1.135 20.141 19.000 0.011 0.000 1.283 1237 A HN 1.151 nan 8.150 nan 0.000 0.430 1238 S N -1.266 114.417 115.700 -0.028 0.000 4.567 1238 S HA 0.071 4.541 4.470 0.000 0.000 0.167 1238 S C 1.849 176.432 174.600 -0.029 0.000 1.007 1238 S CA 1.558 59.737 58.200 -0.034 0.000 1.212 1238 S CB -0.766 62.412 63.200 -0.036 0.000 1.741 1238 S HN 1.920 nan 8.310 nan 0.000 0.689 1239 S N 2.469 118.156 115.700 -0.022 0.000 2.469 1239 S HA -0.046 4.424 4.470 0.000 0.000 0.238 1239 S C 1.831 176.416 174.600 -0.024 0.000 0.998 1239 S CA 1.206 59.395 58.200 -0.018 0.000 0.957 1239 S CB -0.781 62.413 63.200 -0.010 0.000 0.764 1239 S HN 0.467 nan 8.310 nan 0.000 0.514 1240 L N 1.066 122.269 121.223 -0.034 0.000 2.051 1240 L HA -0.069 4.271 4.340 0.000 0.000 0.214 1240 L C 2.205 179.041 176.870 -0.056 0.000 1.076 1240 L CA 1.634 56.441 54.840 -0.057 0.000 0.758 1240 L CB -0.955 41.049 42.059 -0.093 0.000 0.890 1240 L HN 0.412 nan 8.230 nan 0.000 0.433 1241 L N -0.143 121.054 121.223 -0.044 0.000 2.012 1241 L HA -0.141 4.199 4.340 0.000 0.000 0.210 1241 L C 2.516 179.372 176.870 -0.023 0.000 1.073 1241 L CA 2.202 57.020 54.840 -0.036 0.000 0.748 1241 L CB -1.229 40.812 42.059 -0.028 0.000 0.891 1241 L HN 0.315 nan 8.230 nan 0.000 0.431 1242 A N -1.904 120.906 122.820 -0.017 0.000 1.972 1242 A HA -0.201 4.119 4.320 0.000 0.000 0.219 1242 A C 2.522 180.104 177.584 -0.005 0.000 1.169 1242 A CA 1.792 53.825 52.037 -0.006 0.000 0.635 1242 A CB -0.991 18.007 19.000 -0.005 0.000 0.810 1242 A HN 0.535 nan 8.150 nan 0.000 0.446 1243 S N -0.462 115.229 115.700 -0.015 0.000 2.368 1243 S HA -0.083 4.388 4.470 0.000 0.000 0.224 1243 S C 1.927 176.517 174.600 -0.017 0.000 1.029 1243 S CA 1.346 59.536 58.200 -0.016 0.000 0.988 1243 S CB -0.475 62.711 63.200 -0.023 0.000 0.838 1243 S HN 0.506 nan 8.310 nan 0.000 0.462 1244 L N 0.868 122.073 121.223 -0.029 0.000 2.017 1244 L HA -0.090 4.250 4.340 0.000 0.000 0.208 1244 L C 2.472 179.347 176.870 0.009 0.000 1.073 1244 L CA 1.159 55.984 54.840 -0.025 0.000 0.745 1244 L CB -0.574 41.457 42.059 -0.047 0.000 0.894 1244 L HN 0.329 nan 8.230 nan 0.000 0.432 1245 L N -0.193 121.041 121.223 0.019 0.000 2.046 1245 L HA -0.234 4.107 4.340 0.000 0.000 0.208 1245 L C 2.743 179.661 176.870 0.081 0.000 1.077 1245 L CA 1.317 56.196 54.840 0.065 0.000 0.747 1245 L CB -0.451 41.641 42.059 0.055 0.000 0.896 1245 L HN 0.255 nan 8.230 nan 0.000 0.432 1246 K N 0.379 120.802 120.400 0.039 0.000 2.026 1246 K HA -0.209 4.111 4.320 0.000 0.000 0.208 1246 K C 2.121 178.728 176.600 0.011 0.000 1.048 1246 K CA 1.428 57.727 56.287 0.020 0.000 0.929 1246 K CB -0.137 32.368 32.500 0.007 0.000 0.713 1246 K HN 0.269 nan 8.250 nan 0.000 0.439 1247 A N 0.951 123.778 122.820 0.011 0.000 2.024 1247 A HA -0.122 4.198 4.320 0.000 0.000 0.220 1247 A C 1.933 179.526 177.584 0.014 0.000 1.164 1247 A CA 1.294 53.335 52.037 0.006 0.000 0.643 1247 A CB -0.424 18.576 19.000 0.001 0.000 0.806 1247 A HN 0.357 nan 8.150 nan 0.000 0.451 1248 L N -1.729 119.521 121.223 0.044 0.000 2.558 1248 L HA 0.234 4.574 4.340 0.000 0.000 0.225 1248 L C 1.513 178.395 176.870 0.020 0.000 1.128 1248 L CA 0.541 55.431 54.840 0.083 0.000 0.868 1248 L CB 0.027 42.188 42.059 0.170 0.000 1.006 1248 L HN 0.570 nan 8.230 nan 0.000 0.454 1249 G N -0.569 108.188 108.800 -0.071 0.000 2.130 1249 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 1249 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 1249 G C 0.046 174.636 174.900 -0.516 0.000 0.999 1249 G CA -0.451 44.497 45.100 -0.254 0.000 0.686 1249 G HN 0.387 nan 8.290 nan 0.000 0.515 1250 H N 0.000 119.066 119.070 -0.006 0.000 2.539 1250 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1250 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 1250 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 1250 H HN 0.000 nan 8.280 nan 0.000 0.496