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 1goz_1_A DATA FIRST_RESID 1001 DATA SEQUENCE ESQPDPKPDE LHKSSKFTGL MENMKVLYDD NHVSAINVKS IDQFLYFDLI DATA SEQUENCE YSIKDTKLGN YDNVRVEFKN KDLADKYKDK YVDVFGANYY YQCYFSKXXX DATA SEQUENCE XXXXXXXDKR KSCMYGGVTE HNGNQLDKYR SITVRVFEDG KNLLSFDVQT DATA SEQUENCE NKKKVTAQEL DYLTRHYLVK NKKLYEFNNS PYETGYIKFI ENENSFWYDM DATA SEQUENCE MPAPGDKFDQ SKYLMMYNDN KMVDSKDVKI EVYLTTKK 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 1001 E HA 0.000 nan 4.350 nan 0.000 0.291 1001 E C 0.000 176.633 176.600 0.054 0.000 1.382 1001 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1001 E CB 0.000 29.718 29.700 0.031 0.000 0.812 1002 S N -0.671 115.067 115.700 0.064 0.000 2.745 1002 S HA 0.659 5.128 4.470 -0.003 0.000 0.306 1002 S C -0.470 174.190 174.600 0.099 0.000 1.137 1002 S CA -0.532 57.725 58.200 0.095 0.000 0.900 1002 S CB 1.666 64.927 63.200 0.102 0.000 1.176 1002 S HN 0.693 nan 8.310 nan 0.000 0.520 1003 Q N 1.831 121.714 119.800 0.139 0.000 2.293 1003 Q HA 0.335 4.673 4.340 -0.003 0.000 0.251 1003 Q C -2.424 173.694 176.000 0.196 0.000 0.930 1003 Q CA -1.910 53.974 55.803 0.136 0.000 0.893 1003 Q CB 0.620 29.424 28.738 0.109 0.000 1.215 1003 Q HN 0.310 nan 8.270 nan 0.000 0.425 1004 P HA 0.107 nan 4.420 nan 0.000 0.280 1004 P C -0.987 176.487 177.300 0.291 0.000 1.244 1004 P CA -0.329 62.875 63.100 0.173 0.000 0.784 1004 P CB 0.806 32.572 31.700 0.109 0.000 0.913 1005 D N 3.389 123.832 120.400 0.072 0.000 2.390 1005 D HA 0.085 4.723 4.640 -0.003 0.000 0.236 1005 D C -1.998 174.091 176.300 -0.353 0.000 1.189 1005 D CA -0.842 53.020 54.000 -0.231 0.000 0.887 1005 D CB -0.860 39.753 40.800 -0.312 0.000 1.198 1005 D HN 0.245 nan 8.370 nan 0.000 0.444 1006 P HA -0.018 nan 4.420 nan 0.000 0.260 1006 P C -0.421 176.641 177.300 -0.396 0.000 1.185 1006 P CA 0.353 62.961 63.100 -0.820 0.000 0.763 1006 P CB 0.321 31.165 31.700 -1.426 0.000 0.776 1007 K N 5.417 125.710 120.400 -0.178 0.000 2.219 1007 K HA 0.247 4.565 4.320 -0.003 0.000 0.258 1007 K C -2.168 174.363 176.600 -0.116 0.000 1.008 1007 K CA -1.599 54.622 56.287 -0.110 0.000 0.928 1007 K CB -0.576 31.903 32.500 -0.034 0.000 0.983 1007 K HN 0.294 nan 8.250 nan 0.000 0.484 1008 P HA -0.010 nan 4.420 nan 0.000 0.265 1008 P C -0.912 176.368 177.300 -0.034 0.000 1.193 1008 P CA 0.637 63.699 63.100 -0.064 0.000 0.765 1008 P CB 0.389 32.062 31.700 -0.045 0.000 0.823 1009 D N -0.330 120.056 120.400 -0.023 0.000 2.946 1009 D HA -0.199 4.439 4.640 -0.003 0.000 0.202 1009 D C 0.973 177.288 176.300 0.026 0.000 1.068 1009 D CA 1.433 55.440 54.000 0.012 0.000 1.011 1009 D CB -1.219 39.593 40.800 0.021 0.000 1.105 1009 D HN 0.585 nan 8.370 nan 0.000 0.425 1010 E N -0.072 120.123 120.200 -0.008 0.000 2.076 1010 E HA 0.016 4.364 4.350 -0.003 0.000 0.190 1010 E C 0.646 177.257 176.600 0.019 0.000 0.979 1010 E CA 0.289 56.701 56.400 0.020 0.000 0.807 1010 E CB 0.254 29.955 29.700 0.001 0.000 0.761 1010 E HN 0.311 nan 8.360 nan 0.000 0.454 1011 L N 1.910 123.099 121.223 -0.055 0.000 2.456 1011 L HA 0.070 4.408 4.340 -0.003 0.000 0.272 1011 L C 0.201 177.129 176.870 0.097 0.000 1.189 1011 L CA 0.017 54.830 54.840 -0.045 0.000 0.846 1011 L CB 0.358 42.370 42.059 -0.079 0.000 1.111 1011 L HN 0.260 nan 8.230 nan 0.000 0.475 1012 H N 2.514 121.657 119.070 0.122 0.000 2.848 1012 H HA 0.115 4.669 4.556 -0.003 0.000 0.341 1012 H C -0.441 174.950 175.328 0.106 0.000 1.060 1012 H CA -0.374 55.744 56.048 0.116 0.000 1.444 1012 H CB 0.638 30.474 29.762 0.123 0.000 1.446 1012 H HN 0.401 nan 8.280 nan 0.000 0.583 1013 K N 1.707 122.245 120.400 0.229 0.000 2.234 1013 K HA 0.053 4.372 4.320 -0.003 0.000 0.277 1013 K C 0.973 177.677 176.600 0.174 0.000 1.038 1013 K CA -0.281 56.106 56.287 0.166 0.000 0.888 1013 K CB 1.477 34.051 32.500 0.123 0.000 1.091 1013 K HN 0.677 nan 8.250 nan 0.000 0.467 1014 S N 0.963 116.768 115.700 0.174 0.000 2.419 1014 S HA -0.194 4.275 4.470 -0.003 0.000 0.235 1014 S C 1.803 176.513 174.600 0.183 0.000 1.019 1014 S CA 1.641 59.960 58.200 0.198 0.000 0.982 1014 S CB -0.285 63.026 63.200 0.186 0.000 0.789 1014 S HN 0.627 nan 8.310 nan 0.000 0.490 1015 S N 0.916 116.690 115.700 0.124 0.000 2.515 1015 S HA 0.178 4.646 4.470 -0.003 0.000 0.231 1015 S C 1.582 176.222 174.600 0.068 0.000 0.987 1015 S CA 0.113 58.359 58.200 0.078 0.000 0.936 1015 S CB -0.222 63.012 63.200 0.057 0.000 0.766 1015 S HN 0.302 nan 8.310 nan 0.000 0.528 1016 K N 0.634 121.096 120.400 0.103 0.000 2.426 1016 K HA 0.299 4.617 4.320 -0.003 0.000 0.193 1016 K C -0.247 176.424 176.600 0.119 0.000 1.028 1016 K CA -0.148 56.192 56.287 0.089 0.000 1.047 1016 K CB -0.241 32.314 32.500 0.093 0.000 0.821 1016 K HN 0.554 nan 8.250 nan 0.000 0.513 1017 F N 2.052 121.998 119.950 -0.007 0.000 2.391 1017 F HA 0.122 4.647 4.527 -0.004 0.000 0.359 1017 F C 0.913 176.700 175.800 -0.022 0.000 1.122 1017 F CA -0.575 57.409 58.000 -0.026 0.000 1.120 1017 F CB 1.014 39.983 39.000 -0.052 0.000 1.142 1017 F HN -0.082 nan 8.300 nan 0.000 0.483 1018 T N 1.770 115.940 114.554 -0.639 0.000 3.105 1018 T HA 0.393 4.741 4.350 -0.003 0.000 0.253 1018 T C 0.942 175.187 174.700 -0.758 0.000 1.047 1018 T CA 0.130 61.891 62.100 -0.565 0.000 0.944 1018 T CB -0.374 68.341 68.868 -0.255 0.000 1.016 1018 T HN 0.629 nan 8.240 nan 0.000 0.544 1019 G N 1.198 109.116 108.800 -1.470 0.000 2.494 1019 G HA2 0.606 4.564 3.960 -0.003 0.000 0.270 1019 G HA3 0.606 4.564 3.960 -0.003 0.000 0.270 1019 G C -0.628 173.898 174.900 -0.622 0.000 1.423 1019 G CA -1.063 43.552 45.100 -0.810 0.000 1.055 1019 G HN 0.451 nan 8.290 nan 0.000 0.536 1020 L N 0.519 121.669 121.223 -0.122 0.000 2.265 1020 L HA 0.185 4.524 4.340 -0.003 0.000 0.288 1020 L C 1.446 178.388 176.870 0.120 0.000 1.058 1020 L CA -0.659 54.129 54.840 -0.086 0.000 0.809 1020 L CB 1.728 43.645 42.059 -0.237 0.000 1.179 1020 L HN 0.519 nan 8.230 nan 0.000 0.429 1021 M N 1.959 121.641 119.600 0.138 0.000 2.446 1021 M HA -0.176 4.303 4.480 -0.003 0.000 0.263 1021 M C 1.794 178.024 176.300 -0.116 0.000 1.066 1021 M CA 1.381 56.729 55.300 0.080 0.000 1.087 1021 M CB -0.446 32.225 32.600 0.117 0.000 1.406 1021 M HN 0.634 nan 8.290 nan 0.000 0.459 1022 E N 0.505 120.579 120.200 -0.210 0.000 2.097 1022 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 1022 E C 1.374 177.901 176.600 -0.123 0.000 1.000 1022 E CA 1.915 58.159 56.400 -0.260 0.000 0.804 1022 E CB -0.390 28.902 29.700 -0.681 0.000 0.740 1022 E HN 0.591 nan 8.360 nan 0.000 0.454 1023 N N -0.463 118.187 118.700 -0.083 0.000 2.520 1023 N HA -0.123 4.615 4.740 -0.003 0.000 0.185 1023 N C 1.392 176.950 175.510 0.079 0.000 1.068 1023 N CA 1.229 54.317 53.050 0.064 0.000 0.911 1023 N CB -0.077 38.530 38.487 0.201 0.000 0.961 1023 N HN 0.348 nan 8.380 nan 0.000 0.446 1024 M N 0.377 119.813 119.600 -0.272 0.000 2.800 1024 M HA 0.135 4.614 4.480 -0.003 0.000 0.257 1024 M C 1.808 177.933 176.300 -0.292 0.000 1.309 1024 M CA 1.080 56.067 55.300 -0.521 0.000 1.202 1024 M CB 0.042 31.909 32.600 -1.222 0.000 1.273 1024 M HN -0.188 nan 8.290 nan 0.000 0.528 1025 K N -0.235 120.047 120.400 -0.198 0.000 2.063 1025 K HA -0.153 4.166 4.320 -0.003 0.000 0.208 1025 K C 1.728 178.443 176.600 0.192 0.000 1.048 1025 K CA 1.836 58.183 56.287 0.099 0.000 0.928 1025 K CB -0.541 32.044 32.500 0.142 0.000 0.713 1025 K HN 0.286 nan 8.250 nan 0.000 0.442 1026 V N 1.358 121.350 119.914 0.130 0.000 2.867 1026 V HA -0.147 3.971 4.120 -0.003 0.000 0.260 1026 V C 1.610 177.820 176.094 0.193 0.000 1.099 1026 V CA 1.401 63.801 62.300 0.166 0.000 1.122 1026 V CB -0.257 31.648 31.823 0.135 0.000 0.708 1026 V HN 0.335 nan 8.190 nan 0.000 0.490 1027 L N -1.243 120.075 121.223 0.158 0.000 2.418 1027 L HA 0.093 4.431 4.340 -0.003 0.000 0.218 1027 L C 1.226 177.989 176.870 -0.179 0.000 1.125 1027 L CA 0.903 55.746 54.840 0.004 0.000 0.835 1027 L CB -0.155 41.883 42.059 -0.035 0.000 0.953 1027 L HN 0.409 nan 8.230 nan 0.000 0.454 1028 Y N -1.794 118.771 120.300 0.443 0.000 2.719 1028 Y HA 0.253 4.801 4.550 -0.002 0.000 0.251 1028 Y C 0.534 176.688 175.900 0.424 0.000 1.159 1028 Y CA -0.842 57.545 58.100 0.479 0.000 1.166 1028 Y CB 0.269 38.970 38.460 0.402 0.000 1.219 1028 Y HN -0.014 nan 8.280 nan 0.000 0.551 1029 D N 0.152 120.856 120.400 0.507 0.000 2.507 1029 D HA 0.030 4.669 4.640 -0.003 0.000 0.280 1029 D C 0.875 177.502 176.300 0.545 0.000 1.219 1029 D CA 0.083 54.357 54.000 0.456 0.000 1.085 1029 D CB 0.778 41.757 40.800 0.299 0.000 1.134 1029 D HN 0.029 nan 8.370 nan 0.000 0.583 1030 D N -0.237 120.439 120.400 0.460 0.000 2.190 1030 D HA -0.152 4.486 4.640 -0.003 0.000 0.200 1030 D C 0.755 177.287 176.300 0.386 0.000 0.992 1030 D CA 0.858 55.086 54.000 0.379 0.000 0.854 1030 D CB -0.207 40.759 40.800 0.277 0.000 0.936 1030 D HN 0.270 nan 8.370 nan 0.000 0.462 1031 N N 1.042 119.934 118.700 0.320 0.000 2.497 1031 N HA -0.004 4.734 4.740 -0.003 0.000 0.268 1031 N C -0.313 175.364 175.510 0.279 0.000 1.171 1031 N CA 0.344 53.549 53.050 0.258 0.000 0.948 1031 N CB 0.425 39.020 38.487 0.179 0.000 1.069 1031 N HN 0.318 nan 8.380 nan 0.000 0.460 1032 H N -0.526 118.467 119.070 -0.128 0.000 2.838 1032 H HA 0.201 4.756 4.556 -0.002 0.000 0.269 1032 H C -1.751 173.342 175.328 -0.392 0.000 1.463 1032 H CA -0.600 55.223 56.048 -0.375 0.000 1.141 1032 H CB 0.191 29.417 29.762 -0.892 0.000 1.821 1032 H HN 0.076 nan 8.280 nan 0.000 0.544 1033 V N 1.044 120.587 119.914 -0.619 0.000 2.435 1033 V HA 0.518 4.637 4.120 -0.003 0.000 0.290 1033 V C 0.046 175.689 176.094 -0.751 0.000 1.030 1033 V CA -0.210 61.736 62.300 -0.591 0.000 0.881 1033 V CB 1.227 32.820 31.823 -0.384 0.000 0.983 1033 V HN 0.771 nan 8.190 nan 0.000 0.445 1034 S N 3.700 119.067 115.700 -0.556 0.000 2.737 1034 S HA 0.773 5.241 4.470 -0.003 0.000 0.269 1034 S C -0.721 173.798 174.600 -0.135 0.000 1.150 1034 S CA 0.022 58.038 58.200 -0.306 0.000 1.077 1034 S CB 0.866 63.917 63.200 -0.249 0.000 1.075 1034 S HN 1.185 nan 8.310 nan 0.000 0.476 1035 A N 5.057 127.836 122.820 -0.068 0.000 2.393 1035 A HA 0.869 5.188 4.320 -0.003 0.000 0.306 1035 A C -1.015 176.587 177.584 0.031 0.000 1.050 1035 A CA -0.634 51.382 52.037 -0.034 0.000 0.724 1035 A CB 0.984 19.932 19.000 -0.086 0.000 1.248 1035 A HN 0.769 nan 8.150 nan 0.000 0.424 1036 I N 1.574 122.182 120.570 0.064 0.000 2.433 1036 I HA 0.336 4.504 4.170 -0.003 0.000 0.292 1036 I C 0.203 176.347 176.117 0.044 0.000 1.001 1036 I CA -0.607 60.755 61.300 0.104 0.000 1.119 1036 I CB 1.777 39.855 38.000 0.130 0.000 1.289 1036 I HN 0.850 nan 8.210 nan 0.000 0.438 1037 N N 3.917 122.626 118.700 0.014 0.000 2.696 1037 N HA -0.151 4.587 4.740 -0.003 0.000 0.256 1037 N C -1.021 174.614 175.510 0.208 0.000 1.031 1037 N CA 0.769 53.774 53.050 -0.076 0.000 0.730 1037 N CB -0.440 37.784 38.487 -0.438 0.000 0.894 1037 N HN 0.486 nan 8.380 nan 0.000 0.544 1038 V N -2.351 117.703 119.914 0.234 0.000 3.046 1038 V HA 0.804 4.923 4.120 -0.003 0.000 0.316 1038 V C 0.255 176.464 176.094 0.192 0.000 1.104 1038 V CA -0.939 61.511 62.300 0.250 0.000 1.006 1038 V CB 2.214 34.168 31.823 0.218 0.000 1.058 1038 V HN 0.330 nan 8.190 nan 0.000 0.440 1039 K N 1.413 121.832 120.400 0.033 0.000 2.427 1039 K HA 0.602 4.921 4.320 -0.003 0.000 0.252 1039 K C -0.025 176.424 176.600 -0.251 0.000 0.931 1039 K CA -0.141 56.035 56.287 -0.184 0.000 0.793 1039 K CB 2.139 34.200 32.500 -0.732 0.000 1.211 1039 K HN 1.234 nan 8.250 nan 0.000 0.426 1040 S N 3.807 119.173 115.700 -0.556 0.000 2.558 1040 S HA 0.013 4.481 4.470 -0.003 0.000 0.293 1040 S C 1.231 175.573 174.600 -0.431 0.000 1.292 1040 S CA -0.117 57.534 58.200 -0.914 0.000 1.063 1040 S CB -0.030 62.750 63.200 -0.699 0.000 0.831 1040 S HN 0.669 nan 8.310 nan 0.000 0.499 1041 I N -2.151 118.207 120.570 -0.354 0.000 3.939 1041 I HA 0.482 4.651 4.170 -0.003 0.000 0.313 1041 I C 0.322 176.347 176.117 -0.154 0.000 1.274 1041 I CA -0.052 61.130 61.300 -0.197 0.000 1.301 1041 I CB 0.186 38.102 38.000 -0.141 0.000 1.105 1041 I HN 0.569 nan 8.210 nan 0.000 0.427 1042 D N 0.009 120.309 120.400 -0.166 0.000 2.768 1042 D HA 0.416 5.055 4.640 -0.003 0.000 0.327 1042 D C -1.632 174.602 176.300 -0.109 0.000 1.302 1042 D CA -0.371 53.565 54.000 -0.107 0.000 0.897 1042 D CB 1.730 42.495 40.800 -0.059 0.000 1.420 1042 D HN 0.202 nan 8.370 nan 0.000 0.494 1043 Q N 0.500 120.258 119.800 -0.070 0.000 2.352 1043 Q HA 0.315 4.653 4.340 -0.003 0.000 0.270 1043 Q C -1.240 174.753 176.000 -0.011 0.000 1.006 1043 Q CA -0.635 55.125 55.803 -0.071 0.000 0.880 1043 Q CB 1.371 30.047 28.738 -0.104 0.000 1.392 1043 Q HN 0.361 nan 8.270 nan 0.000 0.401 1044 F N 3.990 123.814 119.950 -0.210 0.000 2.293 1044 F HA 0.437 4.962 4.527 -0.003 0.000 0.272 1044 F C -0.319 175.319 175.800 -0.271 0.000 1.053 1044 F CA 0.590 58.466 58.000 -0.206 0.000 1.152 1044 F CB 0.094 38.978 39.000 -0.194 0.000 1.119 1044 F HN 0.499 nan 8.300 nan 0.000 0.564 1045 L N 0.219 121.030 121.223 -0.687 0.000 2.421 1045 L HA 0.080 4.419 4.340 -0.003 0.000 0.263 1045 L C 1.028 177.612 176.870 -0.476 0.000 1.122 1045 L CA -0.613 53.741 54.840 -0.811 0.000 0.804 1045 L CB 0.585 41.920 42.059 -1.208 0.000 1.150 1045 L HN 0.244 nan 8.230 nan 0.000 0.457 1046 Y N 0.615 120.796 120.300 -0.198 0.000 2.333 1046 Y HA -0.237 4.311 4.550 -0.003 0.000 0.290 1046 Y C 1.720 177.677 175.900 0.096 0.000 1.144 1046 Y CA 1.403 59.502 58.100 -0.001 0.000 1.228 1046 Y CB -0.105 38.414 38.460 0.098 0.000 0.985 1046 Y HN 0.514 nan 8.280 nan 0.000 0.542 1047 F N -0.499 119.540 119.950 0.149 0.000 2.668 1047 F HA 0.358 4.883 4.527 -0.002 0.000 0.297 1047 F C -0.439 175.513 175.800 0.253 0.000 1.124 1047 F CA -1.102 57.013 58.000 0.192 0.000 1.353 1047 F CB -0.424 38.677 39.000 0.168 0.000 0.992 1047 F HN -0.093 nan 8.300 nan 0.000 0.524 1048 D N 0.228 120.589 120.400 -0.065 0.000 2.531 1048 D HA 0.683 5.321 4.640 -0.003 0.000 0.244 1048 D C -1.210 175.119 176.300 0.049 0.000 1.090 1048 D CA -0.632 53.342 54.000 -0.044 0.000 0.989 1048 D CB 2.085 42.708 40.800 -0.295 0.000 1.433 1048 D HN 0.162 nan 8.370 nan 0.000 0.492 1049 L N 0.133 121.393 121.223 0.062 0.000 2.431 1049 L HA 0.517 4.856 4.340 -0.003 0.000 0.266 1049 L C -0.858 175.968 176.870 -0.074 0.000 0.978 1049 L CA -0.996 53.854 54.840 0.017 0.000 0.822 1049 L CB 2.072 44.245 42.059 0.190 0.000 1.310 1049 L HN 0.427 nan 8.230 nan 0.000 0.409 1050 I N 2.042 122.492 120.570 -0.201 0.000 2.404 1050 I HA 0.417 4.586 4.170 -0.003 0.000 0.293 1050 I C -1.098 174.874 176.117 -0.241 0.000 0.992 1050 I CA -0.552 60.678 61.300 -0.117 0.000 1.149 1050 I CB 1.435 39.414 38.000 -0.034 0.000 1.315 1050 I HN 0.380 nan 8.210 nan 0.000 0.446 1051 Y N 2.972 123.269 120.300 -0.004 0.000 2.562 1051 Y HA 0.463 5.011 4.550 -0.003 0.000 0.343 1051 Y C 0.287 176.199 175.900 0.021 0.000 1.025 1051 Y CA -0.892 57.206 58.100 -0.003 0.000 1.082 1051 Y CB 2.076 40.527 38.460 -0.015 0.000 1.264 1051 Y HN 0.376 nan 8.280 nan 0.000 0.478 1052 S N 2.931 118.734 115.700 0.172 0.000 2.530 1052 S HA 0.705 5.174 4.470 -0.003 0.000 0.322 1052 S C -1.285 173.446 174.600 0.217 0.000 1.085 1052 S CA -0.537 57.733 58.200 0.117 0.000 1.096 1052 S CB -0.240 62.935 63.200 -0.042 0.000 0.988 1052 S HN 0.422 nan 8.310 nan 0.000 0.466 1053 I N 4.375 125.104 120.570 0.266 0.000 2.693 1053 I HA 0.422 4.590 4.170 -0.003 0.000 0.303 1053 I C 0.162 176.440 176.117 0.269 0.000 1.025 1053 I CA -1.253 60.200 61.300 0.255 0.000 1.086 1053 I CB 1.848 39.891 38.000 0.072 0.000 1.268 1053 I HN 0.664 nan 8.210 nan 0.000 0.440 1054 K N 1.753 122.170 120.400 0.028 0.000 2.339 1054 K HA 0.242 4.561 4.320 -0.003 0.000 0.286 1054 K C -0.605 175.835 176.600 -0.266 0.000 1.050 1054 K CA -0.445 55.553 56.287 -0.482 0.000 0.956 1054 K CB 0.911 33.188 32.500 -0.372 0.000 0.990 1054 K HN 0.346 nan 8.250 nan 0.000 0.475 1055 D N 2.696 122.920 120.400 -0.294 0.000 2.313 1055 D HA 0.001 4.639 4.640 -0.003 0.000 0.239 1055 D C 0.813 177.030 176.300 -0.138 0.000 1.142 1055 D CA -0.229 53.675 54.000 -0.159 0.000 0.847 1055 D CB 1.731 42.464 40.800 -0.112 0.000 1.082 1055 D HN 0.686 nan 8.370 nan 0.000 0.480 1056 T N 3.179 117.674 114.554 -0.099 0.000 2.881 1056 T HA -0.189 4.159 4.350 -0.003 0.000 0.270 1056 T C 1.649 176.317 174.700 -0.053 0.000 1.068 1056 T CA 1.725 63.783 62.100 -0.069 0.000 1.131 1056 T CB -0.088 68.754 68.868 -0.043 0.000 0.871 1056 T HN 0.490 nan 8.240 nan 0.000 0.479 1057 K N -0.544 119.826 120.400 -0.051 0.000 1.981 1057 K HA -0.120 4.198 4.320 -0.003 0.000 0.228 1057 K C 0.061 176.638 176.600 -0.039 0.000 1.050 1057 K CA 1.260 57.526 56.287 -0.036 0.000 1.001 1057 K CB -0.108 32.372 32.500 -0.034 0.000 0.738 1057 K HN 0.303 nan 8.250 nan 0.000 0.447 1058 L N -2.220 118.972 121.223 -0.051 0.000 2.403 1058 L HA 0.330 4.669 4.340 -0.003 0.000 0.253 1058 L C -0.394 176.432 176.870 -0.073 0.000 1.045 1058 L CA -0.291 54.520 54.840 -0.048 0.000 0.845 1058 L CB 1.450 43.489 42.059 -0.033 0.000 1.447 1058 L HN 0.326 nan 8.230 nan 0.000 0.411 1059 G N 1.543 110.305 108.800 -0.063 0.000 2.515 1059 G HA2 0.255 4.214 3.960 -0.003 0.000 0.290 1059 G HA3 0.255 4.214 3.960 -0.003 0.000 0.290 1059 G C -0.144 174.710 174.900 -0.077 0.000 0.795 1059 G CA 0.488 45.541 45.100 -0.078 0.000 1.866 1059 G HN 0.477 nan 8.290 nan 0.000 0.476 1060 N N 0.811 119.419 118.700 -0.154 0.000 3.355 1060 N HA 0.285 5.024 4.740 -0.003 0.000 0.238 1060 N C -1.858 173.506 175.510 -0.242 0.000 1.466 1060 N CA -0.594 52.401 53.050 -0.091 0.000 0.882 1060 N CB 1.176 39.644 38.487 -0.032 0.000 1.406 1060 N HN 0.147 nan 8.380 nan 0.000 0.500 1061 Y N 0.030 120.318 120.300 -0.021 0.000 2.524 1061 Y HA 0.437 4.985 4.550 -0.003 0.000 0.344 1061 Y C -0.005 175.876 175.900 -0.031 0.000 1.012 1061 Y CA -0.504 57.584 58.100 -0.020 0.000 1.068 1061 Y CB 1.426 39.877 38.460 -0.015 0.000 1.249 1061 Y HN 0.295 nan 8.280 nan 0.000 0.468 1062 D N 0.541 121.019 120.400 0.131 0.000 2.340 1062 D HA 0.305 4.944 4.640 -0.003 0.000 0.243 1062 D C -1.070 175.266 176.300 0.060 0.000 0.988 1062 D CA -0.577 53.455 54.000 0.053 0.000 0.959 1062 D CB 1.380 42.190 40.800 0.016 0.000 1.226 1062 D HN 0.443 nan 8.370 nan 0.000 0.509 1063 N N 0.037 118.741 118.700 0.006 0.000 2.372 1063 N HA 0.406 5.144 4.740 -0.003 0.000 0.285 1063 N C -1.109 174.527 175.510 0.210 0.000 1.008 1063 N CA -0.378 52.709 53.050 0.061 0.000 0.880 1063 N CB 2.340 40.715 38.487 -0.187 0.000 1.239 1063 N HN 0.047 nan 8.380 nan 0.000 0.484 1064 V N 2.060 122.120 119.914 0.242 0.000 2.483 1064 V HA 0.388 4.506 4.120 -0.003 0.000 0.297 1064 V C 0.163 176.237 176.094 -0.033 0.000 1.027 1064 V CA -0.868 61.482 62.300 0.083 0.000 0.855 1064 V CB 2.162 33.953 31.823 -0.053 0.000 0.995 1064 V HN 0.541 nan 8.190 nan 0.000 0.424 1065 R N 3.851 124.097 120.500 -0.422 0.000 2.207 1065 R HA 0.646 4.984 4.340 -0.003 0.000 0.334 1065 R C -1.310 174.728 176.300 -0.437 0.000 1.013 1065 R CA -0.308 55.428 56.100 -0.607 0.000 0.858 1065 R CB 1.333 30.905 30.300 -1.213 0.000 1.094 1065 R HN 0.545 nan 8.270 nan 0.000 0.457 1066 V N 4.601 124.351 119.914 -0.274 0.000 2.350 1066 V HA 0.248 4.366 4.120 -0.003 0.000 0.276 1066 V C 0.024 175.852 176.094 -0.443 0.000 1.028 1066 V CA -0.465 61.619 62.300 -0.360 0.000 0.860 1066 V CB 1.260 32.928 31.823 -0.257 0.000 0.990 1066 V HN 0.798 nan 8.190 nan 0.000 0.453 1067 E N 3.449 123.339 120.200 -0.516 0.000 2.166 1067 E HA 0.597 4.945 4.350 -0.003 0.000 0.275 1067 E C -1.397 175.104 176.600 -0.165 0.000 0.941 1067 E CA -0.460 55.775 56.400 -0.276 0.000 0.784 1067 E CB 1.394 30.958 29.700 -0.227 0.000 1.115 1067 E HN 0.528 nan 8.360 nan 0.000 0.399 1068 F N 1.355 121.492 119.950 0.313 0.000 2.557 1068 F HA 0.258 4.783 4.527 -0.003 0.000 0.336 1068 F C 1.577 177.565 175.800 0.313 0.000 1.058 1068 F CA -0.748 57.431 58.000 0.299 0.000 0.988 1068 F CB 0.986 40.131 39.000 0.243 0.000 1.275 1068 F HN 0.417 nan 8.300 nan 0.000 0.488 1069 K N -0.297 120.329 120.400 0.377 0.000 2.365 1069 K HA 0.031 4.349 4.320 -0.003 0.000 0.199 1069 K C -0.537 176.091 176.600 0.046 0.000 1.045 1069 K CA 1.011 57.389 56.287 0.152 0.000 0.962 1069 K CB -0.493 32.055 32.500 0.079 0.000 0.759 1069 K HN 0.752 nan 8.250 nan 0.000 0.469 1070 N N -0.785 118.005 118.700 0.150 0.000 2.732 1070 N HA 0.072 4.810 4.740 -0.003 0.000 0.259 1070 N C -0.379 175.237 175.510 0.177 0.000 1.402 1070 N CA -1.185 51.904 53.050 0.065 0.000 0.829 1070 N CB 1.395 39.887 38.487 0.010 0.000 1.495 1070 N HN -0.094 nan 8.380 nan 0.000 0.511 1071 K N -0.744 119.734 120.400 0.130 0.000 2.155 1071 K HA -0.061 4.257 4.320 -0.003 0.000 0.203 1071 K C 0.079 176.707 176.600 0.047 0.000 1.052 1071 K CA 1.231 57.614 56.287 0.160 0.000 0.948 1071 K CB -0.165 32.407 32.500 0.119 0.000 0.728 1071 K HN 0.516 nan 8.250 nan 0.000 0.448 1072 D N 1.255 121.648 120.400 -0.010 0.000 2.123 1072 D HA -0.179 4.459 4.640 -0.003 0.000 0.196 1072 D C 1.959 178.175 176.300 -0.141 0.000 0.992 1072 D CA 0.994 54.954 54.000 -0.067 0.000 0.833 1072 D CB -0.098 40.662 40.800 -0.067 0.000 0.954 1072 D HN 0.247 nan 8.370 nan 0.000 0.455 1073 L N 0.672 121.796 121.223 -0.166 0.000 2.046 1073 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 1073 L C 2.549 179.057 176.870 -0.604 0.000 1.077 1073 L CA 1.170 55.779 54.840 -0.385 0.000 0.747 1073 L CB -0.339 41.477 42.059 -0.405 0.000 0.896 1073 L HN -0.019 nan 8.230 nan 0.000 0.432 1074 A N -0.272 122.311 122.820 -0.395 0.000 1.902 1074 A HA -0.231 4.087 4.320 -0.003 0.000 0.217 1074 A C 1.914 179.457 177.584 -0.069 0.000 1.181 1074 A CA 1.958 53.911 52.037 -0.141 0.000 0.623 1074 A CB -0.533 18.572 19.000 0.174 0.000 0.818 1074 A HN 0.352 nan 8.150 nan 0.000 0.443 1075 D N -0.489 119.870 120.400 -0.068 0.000 2.144 1075 D HA -0.150 4.488 4.640 -0.003 0.000 0.199 1075 D C 1.871 178.092 176.300 -0.132 0.000 0.984 1075 D CA 1.538 55.502 54.000 -0.061 0.000 0.834 1075 D CB -0.235 40.535 40.800 -0.049 0.000 0.955 1075 D HN 0.610 nan 8.370 nan 0.000 0.465 1076 K N -0.372 119.878 120.400 -0.250 0.000 2.057 1076 K HA -0.150 4.169 4.320 -0.003 0.000 0.207 1076 K C 1.629 177.949 176.600 -0.468 0.000 1.049 1076 K CA 1.102 57.142 56.287 -0.412 0.000 0.931 1076 K CB -0.081 32.042 32.500 -0.629 0.000 0.714 1076 K HN 0.226 nan 8.250 nan 0.000 0.440 1077 Y N 0.677 120.917 120.300 -0.100 0.000 2.500 1077 Y HA 0.124 4.673 4.550 -0.003 0.000 0.270 1077 Y C 0.758 176.674 175.900 0.027 0.000 1.134 1077 Y CA -0.228 57.870 58.100 -0.004 0.000 1.293 1077 Y CB 0.386 38.880 38.460 0.056 0.000 1.063 1077 Y HN -0.068 nan 8.280 nan 0.000 0.534 1078 K N 1.164 121.615 120.400 0.086 0.000 2.319 1078 K HA -0.087 4.231 4.320 -0.003 0.000 0.265 1078 K C 0.063 176.656 176.600 -0.012 0.000 1.000 1078 K CA 0.600 56.898 56.287 0.018 0.000 0.943 1078 K CB 0.267 32.761 32.500 -0.011 0.000 0.950 1078 K HN 0.259 nan 8.250 nan 0.000 0.485 1079 D N 0.099 120.461 120.400 -0.064 0.000 3.006 1079 D HA -0.187 4.451 4.640 -0.003 0.000 0.208 1079 D C -0.656 175.614 176.300 -0.051 0.000 1.116 1079 D CA 1.336 55.293 54.000 -0.071 0.000 0.998 1079 D CB -0.602 40.177 40.800 -0.035 0.000 1.124 1079 D HN 0.519 nan 8.370 nan 0.000 0.413 1080 K N -0.441 119.956 120.400 -0.005 0.000 2.164 1080 K HA 0.399 4.717 4.320 -0.003 0.000 0.258 1080 K C -0.548 176.080 176.600 0.047 0.000 0.951 1080 K CA -0.644 55.694 56.287 0.084 0.000 0.844 1080 K CB 1.138 33.747 32.500 0.181 0.000 1.099 1080 K HN -0.143 nan 8.250 nan 0.000 0.435 1081 Y N 1.945 122.341 120.300 0.159 0.000 2.393 1081 Y HA 0.173 4.721 4.550 -0.003 0.000 0.338 1081 Y C 0.433 176.456 175.900 0.206 0.000 1.029 1081 Y CA -0.282 57.912 58.100 0.156 0.000 1.239 1081 Y CB 0.885 39.399 38.460 0.091 0.000 1.170 1081 Y HN 0.214 nan 8.280 nan 0.000 0.515 1082 V N -0.384 119.705 119.914 0.291 0.000 3.155 1082 V HA 0.672 4.791 4.120 -0.003 0.000 0.313 1082 V C -1.055 175.136 176.094 0.162 0.000 1.162 1082 V CA -1.095 61.338 62.300 0.222 0.000 1.048 1082 V CB 2.450 34.351 31.823 0.130 0.000 1.092 1082 V HN 0.455 nan 8.190 nan 0.000 0.447 1083 D N 0.848 121.317 120.400 0.115 0.000 2.256 1083 D HA 0.696 5.334 4.640 -0.003 0.000 0.246 1083 D C -0.824 175.465 176.300 -0.018 0.000 1.042 1083 D CA -0.059 54.000 54.000 0.098 0.000 0.841 1083 D CB 2.071 42.957 40.800 0.143 0.000 1.223 1083 D HN 0.567 nan 8.370 nan 0.000 0.470 1084 V N 2.633 122.508 119.914 -0.066 0.000 2.540 1084 V HA 0.581 4.700 4.120 -0.003 0.000 0.302 1084 V C -0.789 175.302 176.094 -0.005 0.000 1.035 1084 V CA -0.866 61.349 62.300 -0.142 0.000 0.873 1084 V CB 1.707 33.304 31.823 -0.378 0.000 0.992 1084 V HN 0.460 nan 8.190 nan 0.000 0.428 1085 F N 2.628 122.494 119.950 -0.140 0.000 2.605 1085 F HA 0.828 5.353 4.527 -0.003 0.000 0.320 1085 F C 0.091 175.814 175.800 -0.129 0.000 1.159 1085 F CA 0.296 58.239 58.000 -0.094 0.000 0.999 1085 F CB 2.105 41.091 39.000 -0.023 0.000 1.258 1085 F HN 0.812 nan 8.300 nan 0.000 0.464 1086 G N 2.380 111.000 108.800 -0.301 0.000 2.349 1086 G HA2 0.544 4.502 3.960 -0.003 0.000 0.294 1086 G HA3 0.544 4.502 3.960 -0.003 0.000 0.294 1086 G C -2.149 172.571 174.900 -0.301 0.000 1.380 1086 G CA -0.310 44.680 45.100 -0.183 0.000 0.811 1086 G HN 0.946 nan 8.290 nan 0.000 0.519 1087 A N 0.774 123.518 122.820 -0.127 0.000 2.309 1087 A HA 0.648 4.967 4.320 -0.003 0.000 0.290 1087 A C 0.329 177.936 177.584 0.038 0.000 1.206 1087 A CA -0.428 51.571 52.037 -0.064 0.000 0.850 1087 A CB -0.043 18.976 19.000 0.030 0.000 1.118 1087 A HN 1.152 nan 8.150 nan 0.000 0.523 1088 N N 1.129 119.824 118.700 -0.007 0.000 2.459 1088 N HA 0.648 5.387 4.740 -0.003 0.000 0.288 1088 N C -0.905 174.667 175.510 0.104 0.000 1.186 1088 N CA -0.479 52.539 53.050 -0.052 0.000 0.917 1088 N CB 1.003 39.336 38.487 -0.256 0.000 1.219 1088 N HN 0.617 nan 8.380 nan 0.000 0.525 1089 Y N -3.103 117.159 120.300 -0.063 0.000 2.545 1089 Y HA 0.582 5.130 4.550 -0.002 0.000 0.348 1089 Y C -0.661 175.206 175.900 -0.056 0.000 1.002 1089 Y CA -1.041 57.112 58.100 0.088 0.000 1.039 1089 Y CB 1.038 39.579 38.460 0.136 0.000 1.271 1089 Y HN 0.394 nan 8.280 nan 0.000 0.467 1090 Y N 0.400 120.818 120.300 0.197 0.000 2.664 1090 Y HA 0.045 4.593 4.550 -0.003 0.000 0.278 1090 Y C 2.129 178.131 175.900 0.170 0.000 1.130 1090 Y CA 0.179 58.329 58.100 0.084 0.000 1.260 1090 Y CB -0.893 37.606 38.460 0.065 0.000 1.369 1090 Y HN 0.844 nan 8.280 nan 0.000 0.499 1091 Y N 1.558 122.062 120.300 0.339 0.000 1.888 1091 Y HA -0.444 4.105 4.550 -0.002 0.000 0.236 1091 Y C 1.937 177.950 175.900 0.189 0.000 1.145 1091 Y CA 2.456 60.690 58.100 0.223 0.000 1.055 1091 Y CB -0.177 38.400 38.460 0.195 0.000 0.893 1091 Y HN 0.096 nan 8.280 nan 0.000 0.506 1092 Q N 0.320 120.188 119.800 0.114 0.000 2.211 1092 Q HA 0.151 4.489 4.340 -0.003 0.000 0.231 1092 Q C -0.894 175.322 176.000 0.360 0.000 0.865 1092 Q CA -0.156 55.697 55.803 0.083 0.000 0.997 1092 Q CB -0.268 28.585 28.738 0.190 0.000 1.101 1092 Q HN 0.414 nan 8.270 nan 0.000 0.468 1093 C N 1.485 120.875 119.300 0.150 0.000 2.464 1093 C HA 0.496 4.955 4.460 -0.003 0.000 0.370 1093 C C -0.812 174.083 174.990 -0.159 0.000 1.267 1093 C CA -0.384 58.638 59.018 0.006 0.000 1.781 1093 C CB -1.206 26.362 27.740 -0.287 0.000 2.431 1093 C HN 0.438 nan 8.230 nan 0.000 0.556 1094 Y N 4.176 124.496 120.300 0.033 0.000 2.485 1094 Y HA 0.562 5.110 4.550 -0.003 0.000 0.345 1094 Y C 0.228 176.111 175.900 -0.028 0.000 0.998 1094 Y CA -0.991 57.139 58.100 0.051 0.000 1.059 1094 Y CB 1.131 39.593 38.460 0.004 0.000 1.234 1094 Y HN 0.603 nan 8.280 nan 0.000 0.461 1095 F N 0.115 119.950 119.950 -0.191 0.000 2.682 1095 F HA 0.295 4.820 4.527 -0.002 0.000 0.308 1095 F C 0.336 175.661 175.800 -0.791 0.000 1.093 1095 F CA -0.132 57.669 58.000 -0.332 0.000 1.244 1095 F CB 0.422 39.282 39.000 -0.234 0.000 1.052 1095 F HN 0.406 nan 8.300 nan 0.000 0.573 1096 S N -1.486 113.639 115.700 -0.959 0.000 2.636 1096 S HA 0.744 5.212 4.470 -0.003 0.000 0.266 1096 S C -1.165 172.948 174.600 -0.812 0.000 1.147 1096 S CA -0.806 56.581 58.200 -1.355 0.000 0.815 1096 S CB 3.206 66.113 63.200 -0.488 0.000 1.119 1096 S HN -0.079 nan 8.310 nan 0.000 0.470 1109 K N 1.823 122.238 120.400 0.026 0.000 2.442 1109 K HA -0.000 4.318 4.320 -0.003 0.000 0.198 1109 K C 1.163 177.860 176.600 0.161 0.000 1.044 1109 K CA 0.695 56.997 56.287 0.025 0.000 0.948 1109 K CB 0.451 32.917 32.500 -0.056 0.000 0.762 1109 K HN 0.134 nan 8.250 nan 0.000 0.472 1110 R N 0.577 121.126 120.500 0.081 0.000 2.362 1110 R HA 0.184 4.522 4.340 -0.003 0.000 0.227 1110 R C -0.157 176.126 176.300 -0.029 0.000 0.905 1110 R CA 0.079 56.199 56.100 0.033 0.000 1.067 1110 R CB 0.492 30.778 30.300 -0.024 0.000 1.078 1110 R HN 0.039 nan 8.270 nan 0.000 0.516 1111 K N 1.072 121.444 120.400 -0.046 0.000 2.413 1111 K HA 0.247 4.565 4.320 -0.003 0.000 0.257 1111 K C -0.787 175.727 176.600 -0.144 0.000 0.946 1111 K CA -0.295 55.874 56.287 -0.198 0.000 0.823 1111 K CB 2.065 34.262 32.500 -0.506 0.000 1.109 1111 K HN -0.019 nan 8.250 nan 0.000 0.427 1112 S N 0.790 116.384 115.700 -0.177 0.000 2.661 1112 S HA 0.644 5.113 4.470 -0.003 0.000 0.285 1112 S C -0.686 173.623 174.600 -0.486 0.000 1.138 1112 S CA -0.748 57.072 58.200 -0.633 0.000 0.855 1112 S CB 1.407 63.878 63.200 -1.215 0.000 1.136 1112 S HN 0.589 nan 8.310 nan 0.000 0.484 1113 C N 1.572 120.363 119.300 -0.848 0.000 2.779 1113 C HA 0.967 5.425 4.460 -0.003 0.000 0.314 1113 C C -0.126 174.368 174.990 -0.827 0.000 1.231 1113 C CA -0.644 57.814 59.018 -0.934 0.000 1.652 1113 C CB 0.943 27.967 27.740 -1.193 0.000 2.198 1113 C HN 1.122 nan 8.230 nan 0.000 0.483 1114 M N 0.778 120.031 119.600 -0.578 0.000 3.084 1114 M HA 0.676 5.155 4.480 -0.003 0.000 0.273 1114 M C -2.296 173.730 176.300 -0.457 0.000 1.242 1114 M CA -0.682 54.440 55.300 -0.297 0.000 0.819 1114 M CB 1.709 34.182 32.600 -0.211 0.000 1.625 1114 M HN 0.547 nan 8.290 nan 0.000 0.493 1115 Y N 0.077 120.366 120.300 -0.020 0.000 2.462 1115 Y HA 0.709 5.258 4.550 -0.002 0.000 0.346 1115 Y C 0.941 176.765 175.900 -0.127 0.000 0.976 1115 Y CA 0.402 58.458 58.100 -0.074 0.000 1.044 1115 Y CB 1.913 40.406 38.460 0.055 0.000 1.230 1115 Y HN 1.146 nan 8.280 nan 0.000 0.455 1116 G N 1.530 110.232 108.800 -0.164 0.000 2.614 1116 G HA2 -0.028 3.931 3.960 -0.003 0.000 0.303 1116 G HA3 -0.028 3.931 3.960 -0.003 0.000 0.303 1116 G C 1.040 175.866 174.900 -0.124 0.000 1.270 1116 G CA 0.598 45.631 45.100 -0.112 0.000 0.988 1116 G HN 2.043 nan 8.290 nan 0.000 0.551 1117 G N -2.866 105.912 108.800 -0.036 0.000 2.168 1117 G HA2 0.097 4.056 3.960 -0.003 0.000 0.257 1117 G HA3 0.097 4.056 3.960 -0.003 0.000 0.257 1117 G C 0.286 175.145 174.900 -0.067 0.000 0.997 1117 G CA 1.108 46.183 45.100 -0.041 0.000 0.708 1117 G HN 1.809 nan 8.290 nan 0.000 0.520 1118 V N 1.110 120.968 119.914 -0.093 0.000 2.459 1118 V HA 0.847 4.965 4.120 -0.003 0.000 0.295 1118 V C 0.444 176.356 176.094 -0.304 0.000 1.029 1118 V CA 0.216 62.388 62.300 -0.214 0.000 0.874 1118 V CB 1.902 33.583 31.823 -0.237 0.000 0.985 1118 V HN 0.867 nan 8.190 nan 0.000 0.438 1119 T N 0.484 114.919 114.554 -0.199 0.000 2.912 1119 T HA 0.541 4.889 4.350 -0.003 0.000 0.299 1119 T C -0.633 174.094 174.700 0.045 0.000 1.052 1119 T CA -0.740 61.317 62.100 -0.071 0.000 0.996 1119 T CB 1.866 70.731 68.868 -0.005 0.000 1.070 1119 T HN 0.682 nan 8.240 nan 0.000 0.465 1120 E N 0.708 121.028 120.200 0.200 0.000 2.413 1120 E HA 0.050 4.399 4.350 -0.003 0.000 0.263 1120 E C 0.513 177.217 176.600 0.174 0.000 1.015 1120 E CA -0.063 56.490 56.400 0.255 0.000 0.916 1120 E CB 0.584 30.442 29.700 0.263 0.000 0.947 1120 E HN 0.825 nan 8.360 nan 0.000 0.440 1121 H N 3.631 122.785 119.070 0.139 0.000 2.266 1121 H HA 0.017 4.571 4.556 -0.003 0.000 0.308 1121 H C -0.045 175.329 175.328 0.075 0.000 1.057 1121 H CA 1.319 57.428 56.048 0.102 0.000 1.330 1121 H CB 0.124 29.962 29.762 0.127 0.000 1.400 1121 H HN 0.429 nan 8.280 nan 0.000 0.503 1122 N N 0.084 118.907 118.700 0.206 0.000 2.454 1122 N HA 0.178 4.916 4.740 -0.003 0.000 0.260 1122 N C 0.904 176.438 175.510 0.040 0.000 1.218 1122 N CA 1.319 54.436 53.050 0.112 0.000 0.904 1122 N CB 0.617 39.189 38.487 0.142 0.000 1.065 1122 N HN 0.764 nan 8.380 nan 0.000 0.462 1123 G N 1.602 110.400 108.800 -0.002 0.000 2.199 1123 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.254 1123 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.254 1123 G C 0.641 175.525 174.900 -0.027 0.000 0.982 1123 G CA 0.283 45.380 45.100 -0.004 0.000 0.632 1123 G HN 0.687 nan 8.290 nan 0.000 0.529 1124 N N -0.337 118.323 118.700 -0.066 0.000 2.171 1124 N HA 0.073 4.811 4.740 -0.003 0.000 0.212 1124 N C 0.128 175.557 175.510 -0.136 0.000 1.184 1124 N CA -0.143 52.860 53.050 -0.078 0.000 0.888 1124 N CB 0.152 38.607 38.487 -0.054 0.000 1.038 1124 N HN 0.317 nan 8.380 nan 0.000 0.517 1125 Q N 0.845 120.539 119.800 -0.177 0.000 2.306 1125 Q HA 0.358 4.696 4.340 -0.003 0.000 0.241 1125 Q C -0.442 175.480 176.000 -0.131 0.000 0.948 1125 Q CA 0.003 55.692 55.803 -0.191 0.000 0.886 1125 Q CB 2.062 30.672 28.738 -0.214 0.000 1.227 1125 Q HN 0.235 nan 8.270 nan 0.000 0.457 1126 L N 1.591 122.723 121.223 -0.151 0.000 2.385 1126 L HA 0.257 4.595 4.340 -0.003 0.000 0.273 1126 L C 0.661 177.458 176.870 -0.122 0.000 0.990 1126 L CA -0.614 54.151 54.840 -0.125 0.000 0.821 1126 L CB 1.783 43.755 42.059 -0.146 0.000 1.279 1126 L HN 0.483 nan 8.230 nan 0.000 0.412 1127 D N 1.130 121.491 120.400 -0.066 0.000 2.221 1127 D HA -0.089 4.549 4.640 -0.003 0.000 0.204 1127 D C 0.419 176.708 176.300 -0.020 0.000 0.982 1127 D CA 1.575 55.556 54.000 -0.032 0.000 0.857 1127 D CB 0.283 41.078 40.800 -0.008 0.000 0.934 1127 D HN 0.197 nan 8.370 nan 0.000 0.475 1128 K N -1.339 119.041 120.400 -0.034 0.000 2.378 1128 K HA 0.367 4.686 4.320 -0.003 0.000 0.244 1128 K C -1.068 175.504 176.600 -0.047 0.000 1.039 1128 K CA -0.836 55.470 56.287 0.033 0.000 0.863 1128 K CB 0.959 33.496 32.500 0.062 0.000 1.326 1128 K HN -0.226 nan 8.250 nan 0.000 0.460 1129 Y N 0.718 121.024 120.300 0.010 0.000 2.310 1129 Y HA 0.432 4.980 4.550 -0.003 0.000 0.326 1129 Y C 0.501 176.403 175.900 0.004 0.000 1.151 1129 Y CA -0.088 58.017 58.100 0.009 0.000 1.195 1129 Y CB 1.230 39.699 38.460 0.015 0.000 1.210 1129 Y HN 0.151 nan 8.280 nan 0.000 0.483 1130 R N 0.877 121.442 120.500 0.108 0.000 2.540 1130 R HA 0.553 4.892 4.340 -0.003 0.000 0.287 1130 R C -0.739 175.611 176.300 0.084 0.000 0.980 1130 R CA -0.748 55.392 56.100 0.066 0.000 0.966 1130 R CB 1.632 31.942 30.300 0.017 0.000 1.106 1130 R HN 0.531 nan 8.270 nan 0.000 0.480 1131 S N 2.036 117.765 115.700 0.048 0.000 2.451 1131 S HA 0.508 4.976 4.470 -0.003 0.000 0.301 1131 S C -0.472 174.125 174.600 -0.006 0.000 1.116 1131 S CA -0.588 57.628 58.200 0.026 0.000 1.093 1131 S CB 0.652 63.859 63.200 0.012 0.000 1.017 1131 S HN 0.343 nan 8.310 nan 0.000 0.482 1132 I N 3.110 123.665 120.570 -0.025 0.000 2.389 1132 I HA 0.258 4.427 4.170 -0.003 0.000 0.288 1132 I C 0.150 176.188 176.117 -0.132 0.000 0.999 1132 I CA -0.479 60.789 61.300 -0.054 0.000 1.129 1132 I CB 2.024 40.009 38.000 -0.024 0.000 1.288 1132 I HN 0.413 nan 8.210 nan 0.000 0.444 1133 T N 5.597 120.059 114.554 -0.153 0.000 2.907 1133 T HA 0.351 4.699 4.350 -0.003 0.000 0.298 1133 T C -0.065 174.423 174.700 -0.353 0.000 1.017 1133 T CA -0.273 61.681 62.100 -0.243 0.000 1.118 1133 T CB 1.274 70.031 68.868 -0.185 0.000 0.948 1133 T HN 0.219 nan 8.240 nan 0.000 0.531 1134 V N 4.802 124.367 119.914 -0.581 0.000 2.407 1134 V HA 0.417 4.535 4.120 -0.003 0.000 0.291 1134 V C 0.099 175.804 176.094 -0.649 0.000 1.018 1134 V CA -0.897 60.967 62.300 -0.727 0.000 0.842 1134 V CB 1.350 32.390 31.823 -1.305 0.000 0.996 1134 V HN 0.731 nan 8.190 nan 0.000 0.426 1135 R N 3.462 123.686 120.500 -0.460 0.000 2.229 1135 R HA 0.637 4.975 4.340 -0.003 0.000 0.332 1135 R C -1.048 174.908 176.300 -0.572 0.000 0.989 1135 R CA -0.549 55.252 56.100 -0.499 0.000 0.842 1135 R CB 1.948 32.015 30.300 -0.388 0.000 1.119 1135 R HN 0.521 nan 8.270 nan 0.000 0.456 1136 V N 4.992 124.556 119.914 -0.583 0.000 2.407 1136 V HA 0.354 4.472 4.120 -0.003 0.000 0.278 1136 V C -0.522 175.197 176.094 -0.625 0.000 1.037 1136 V CA -0.490 61.542 62.300 -0.447 0.000 0.900 1136 V CB 0.795 32.495 31.823 -0.205 0.000 0.983 1136 V HN 0.505 nan 8.190 nan 0.000 0.459 1137 F N 2.568 122.269 119.950 -0.415 0.000 2.402 1137 F HA 0.485 5.012 4.527 -0.000 0.000 0.355 1137 F C 0.588 176.294 175.800 -0.157 0.000 1.123 1137 F CA -0.751 57.088 58.000 -0.267 0.000 1.021 1137 F CB 1.307 40.129 39.000 -0.296 0.000 1.160 1137 F HN 0.468 nan 8.300 nan 0.000 0.451 1138 E N 3.420 123.644 120.200 0.040 0.000 2.063 1138 E HA 0.196 4.544 4.350 -0.003 0.000 0.265 1138 E C -0.710 175.955 176.600 0.108 0.000 0.919 1138 E CA -0.293 56.143 56.400 0.059 0.000 0.756 1138 E CB 0.541 30.279 29.700 0.064 0.000 1.120 1138 E HN 0.564 nan 8.360 nan 0.000 0.414 1139 D N 2.589 123.066 120.400 0.127 0.000 3.068 1139 D HA -0.183 4.456 4.640 -0.003 0.000 0.218 1139 D C 0.844 177.219 176.300 0.124 0.000 1.145 1139 D CA 1.395 55.464 54.000 0.115 0.000 0.896 1139 D CB -1.087 39.769 40.800 0.093 0.000 1.105 1139 D HN 0.940 nan 8.370 nan 0.000 0.423 1140 G N -0.246 108.667 108.800 0.189 0.000 2.176 1140 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.232 1140 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.232 1140 G C 0.203 175.266 174.900 0.270 0.000 0.986 1140 G CA 0.531 45.760 45.100 0.215 0.000 0.643 1140 G HN 0.442 nan 8.290 nan 0.000 0.522 1141 K N 0.722 121.247 120.400 0.208 0.000 2.307 1141 K HA 0.579 4.897 4.320 -0.003 0.000 0.263 1141 K C -0.119 176.480 176.600 -0.001 0.000 0.973 1141 K CA -0.949 55.415 56.287 0.128 0.000 0.846 1141 K CB 0.779 33.314 32.500 0.058 0.000 1.100 1141 K HN 0.080 nan 8.250 nan 0.000 0.438 1142 N N 4.942 123.556 118.700 -0.143 0.000 2.739 1142 N HA 0.079 4.817 4.740 -0.003 0.000 0.266 1142 N C -0.266 175.066 175.510 -0.297 0.000 1.168 1142 N CA 0.180 52.903 53.050 -0.546 0.000 1.055 1142 N CB -0.116 37.881 38.487 -0.816 0.000 1.393 1142 N HN 0.706 nan 8.380 nan 0.000 0.514 1143 L N 1.242 122.340 121.223 -0.208 0.000 2.592 1143 L HA 0.272 4.610 4.340 -0.003 0.000 0.227 1143 L C -0.245 176.558 176.870 -0.112 0.000 1.127 1143 L CA -0.046 54.722 54.840 -0.120 0.000 0.884 1143 L CB 0.096 42.119 42.059 -0.060 0.000 1.065 1143 L HN 0.426 nan 8.230 nan 0.000 0.457 1144 L N -1.305 119.821 121.223 -0.162 0.000 2.505 1144 L HA 0.515 4.854 4.340 -0.003 0.000 0.266 1144 L C -1.163 175.630 176.870 -0.128 0.000 0.954 1144 L CA 0.063 54.852 54.840 -0.086 0.000 0.852 1144 L CB 2.228 44.282 42.059 -0.007 0.000 1.282 1144 L HN -0.253 nan 8.230 nan 0.000 0.403 1145 S N 4.840 120.493 115.700 -0.078 0.000 2.614 1145 S HA 0.850 5.318 4.470 -0.003 0.000 0.288 1145 S C -1.079 173.490 174.600 -0.052 0.000 1.137 1145 S CA -0.424 57.682 58.200 -0.156 0.000 0.992 1145 S CB 1.071 64.142 63.200 -0.216 0.000 1.026 1145 S HN 0.608 nan 8.310 nan 0.000 0.486 1146 F N -0.030 119.744 119.950 -0.294 0.000 2.650 1146 F HA 0.820 5.345 4.527 -0.003 0.000 0.320 1146 F C -0.965 174.645 175.800 -0.317 0.000 1.091 1146 F CA -1.012 56.774 58.000 -0.357 0.000 0.962 1146 F CB 1.076 39.629 39.000 -0.745 0.000 1.363 1146 F HN 0.260 nan 8.300 nan 0.000 0.482 1147 D N 1.016 121.317 120.400 -0.165 0.000 2.374 1147 D HA 0.576 5.214 4.640 -0.003 0.000 0.239 1147 D C -0.896 175.382 176.300 -0.036 0.000 0.991 1147 D CA -0.345 53.541 54.000 -0.191 0.000 0.960 1147 D CB 2.631 43.375 40.800 -0.093 0.000 1.284 1147 D HN 0.646 nan 8.370 nan 0.000 0.512 1148 V N -1.464 118.425 119.914 -0.042 0.000 2.864 1148 V HA 0.724 4.843 4.120 -0.003 0.000 0.314 1148 V C -0.946 175.181 176.094 0.055 0.000 1.073 1148 V CA -0.796 61.539 62.300 0.057 0.000 0.956 1148 V CB 1.895 33.760 31.823 0.069 0.000 1.023 1148 V HN 0.342 nan 8.190 nan 0.000 0.435 1149 Q N 0.835 120.693 119.800 0.097 0.000 2.399 1149 Q HA 0.866 5.205 4.340 -0.003 0.000 0.276 1149 Q C -0.438 175.683 176.000 0.202 0.000 1.098 1149 Q CA -0.329 55.566 55.803 0.153 0.000 0.827 1149 Q CB 2.127 30.967 28.738 0.169 0.000 1.386 1149 Q HN 1.091 nan 8.270 nan 0.000 0.443 1150 T N 0.156 114.842 114.554 0.219 0.000 2.885 1150 T HA 0.423 4.771 4.350 -0.003 0.000 0.322 1150 T C -1.226 173.388 174.700 -0.142 0.000 1.387 1150 T CA -0.672 61.476 62.100 0.080 0.000 1.041 1150 T CB 0.629 69.490 68.868 -0.011 0.000 1.287 1150 T HN 0.770 nan 8.240 nan 0.000 0.491 1151 N N 2.024 120.503 118.700 -0.369 0.000 2.282 1151 N HA 0.200 4.938 4.740 -0.003 0.000 0.240 1151 N C -0.570 174.779 175.510 -0.268 0.000 1.182 1151 N CA -0.506 52.229 53.050 -0.525 0.000 0.874 1151 N CB 0.274 38.201 38.487 -0.933 0.000 1.126 1151 N HN 0.465 nan 8.380 nan 0.000 0.516 1152 K N 0.774 121.072 120.400 -0.170 0.000 2.235 1152 K HA 0.323 4.641 4.320 -0.003 0.000 0.266 1152 K C 0.541 177.092 176.600 -0.082 0.000 0.980 1152 K CA -0.603 55.614 56.287 -0.118 0.000 0.849 1152 K CB 2.352 34.799 32.500 -0.088 0.000 1.098 1152 K HN -0.090 nan 8.250 nan 0.000 0.445 1153 K N 1.599 121.957 120.400 -0.069 0.000 2.026 1153 K HA -0.085 4.234 4.320 -0.003 0.000 0.208 1153 K C 0.085 176.673 176.600 -0.020 0.000 1.048 1153 K CA 1.288 57.550 56.287 -0.041 0.000 0.929 1153 K CB 0.147 32.627 32.500 -0.033 0.000 0.713 1153 K HN 0.323 nan 8.250 nan 0.000 0.439 1154 K N 1.572 121.963 120.400 -0.015 0.000 2.339 1154 K HA 0.278 4.596 4.320 -0.003 0.000 0.264 1154 K C -1.160 175.437 176.600 -0.005 0.000 0.986 1154 K CA -0.325 55.965 56.287 0.004 0.000 0.866 1154 K CB 2.258 34.772 32.500 0.022 0.000 1.103 1154 K HN -0.141 nan 8.250 nan 0.000 0.441 1155 V N 2.522 122.433 119.914 -0.004 0.000 2.628 1155 V HA 0.333 4.451 4.120 -0.003 0.000 0.306 1155 V C -0.067 176.021 176.094 -0.010 0.000 1.045 1155 V CA -0.473 61.815 62.300 -0.020 0.000 0.905 1155 V CB 2.047 33.850 31.823 -0.033 0.000 0.997 1155 V HN 0.940 nan 8.190 nan 0.000 0.436 1156 T N 3.850 118.395 114.554 -0.016 0.000 2.918 1156 T HA 0.424 4.772 4.350 -0.003 0.000 0.302 1156 T C 1.272 175.952 174.700 -0.034 0.000 1.045 1156 T CA 0.208 62.303 62.100 -0.009 0.000 1.114 1156 T CB 1.403 70.270 68.868 -0.002 0.000 0.965 1156 T HN 1.285 nan 8.240 nan 0.000 0.540 1157 A N 1.280 124.061 122.820 -0.065 0.000 2.019 1157 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 1157 A C 2.406 179.989 177.584 -0.001 0.000 1.164 1157 A CA 1.727 53.599 52.037 -0.274 0.000 0.644 1157 A CB -0.975 17.828 19.000 -0.328 0.000 0.805 1157 A HN 1.008 nan 8.150 nan 0.000 0.449 1158 Q N -0.231 119.562 119.800 -0.012 0.000 2.020 1158 Q HA -0.264 4.074 4.340 -0.003 0.000 0.202 1158 Q C 2.091 178.122 176.000 0.051 0.000 0.982 1158 Q CA 2.011 57.653 55.803 -0.270 0.000 0.838 1158 Q CB -0.240 28.083 28.738 -0.692 0.000 0.899 1158 Q HN 0.801 nan 8.270 nan 0.000 0.423 1159 E N 0.019 120.265 120.200 0.076 0.000 2.085 1159 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 1159 E C 2.081 178.745 176.600 0.107 0.000 0.994 1159 E CA 1.227 57.658 56.400 0.052 0.000 0.801 1159 E CB -0.142 29.358 29.700 -0.334 0.000 0.743 1159 E HN 0.466 nan 8.360 nan 0.000 0.453 1160 L N 0.746 122.056 121.223 0.145 0.000 2.093 1160 L HA -0.145 4.194 4.340 -0.003 0.000 0.208 1160 L C 2.467 179.588 176.870 0.417 0.000 1.085 1160 L CA 1.103 56.096 54.840 0.254 0.000 0.755 1160 L CB -0.451 41.802 42.059 0.323 0.000 0.904 1160 L HN 0.244 nan 8.230 nan 0.000 0.435 1161 D N -0.211 120.528 120.400 0.565 0.000 2.084 1161 D HA -0.275 4.363 4.640 -0.003 0.000 0.194 1161 D C 2.074 178.728 176.300 0.589 0.000 0.990 1161 D CA 1.415 55.821 54.000 0.676 0.000 0.826 1161 D CB -0.144 41.189 40.800 0.890 0.000 0.971 1161 D HN 0.285 nan 8.370 nan 0.000 0.453 1162 Y N 1.141 121.774 120.300 0.555 0.000 2.097 1162 Y HA -0.182 4.366 4.550 -0.003 0.000 0.282 1162 Y C 2.305 178.506 175.900 0.503 0.000 1.152 1162 Y CA 1.672 60.164 58.100 0.653 0.000 1.136 1162 Y CB -0.554 38.225 38.460 0.532 0.000 0.975 1162 Y HN -0.002 nan 8.280 nan 0.000 0.498 1163 L N -0.753 120.690 121.223 0.365 0.000 2.013 1163 L HA -0.308 4.031 4.340 -0.003 0.000 0.212 1163 L C 2.360 179.383 176.870 0.254 0.000 1.073 1163 L CA 2.079 57.058 54.840 0.232 0.000 0.753 1163 L CB -1.079 41.112 42.059 0.219 0.000 0.890 1163 L HN 0.276 nan 8.230 nan 0.000 0.432 1164 T N -0.761 113.962 114.554 0.282 0.000 2.674 1164 T HA -0.151 4.198 4.350 -0.003 0.000 0.265 1164 T C 2.001 176.862 174.700 0.267 0.000 1.039 1164 T CA 1.153 63.453 62.100 0.334 0.000 1.150 1164 T CB -0.157 68.822 68.868 0.185 0.000 0.864 1164 T HN 0.302 nan 8.240 nan 0.000 0.427 1165 R N -0.028 120.565 120.500 0.156 0.000 2.092 1165 R HA -0.080 4.258 4.340 -0.003 0.000 0.231 1165 R C 2.390 178.722 176.300 0.053 0.000 1.119 1165 R CA 1.417 57.532 56.100 0.025 0.000 0.970 1165 R CB -0.523 29.666 30.300 -0.185 0.000 0.864 1165 R HN 0.519 nan 8.270 nan 0.000 0.440 1166 H N 0.166 119.203 119.070 -0.055 0.000 2.352 1166 H HA -0.215 4.340 4.556 -0.003 0.000 0.299 1166 H C 1.888 177.174 175.328 -0.070 0.000 1.097 1166 H CA 1.966 57.940 56.048 -0.124 0.000 1.311 1166 H CB -0.317 29.212 29.762 -0.389 0.000 1.377 1166 H HN 0.258 nan 8.280 nan 0.000 0.504 1167 Y N 0.443 120.651 120.300 -0.152 0.000 2.114 1167 Y HA -0.195 4.353 4.550 -0.003 0.000 0.284 1167 Y C 2.256 177.910 175.900 -0.410 0.000 1.143 1167 Y CA 1.862 59.752 58.100 -0.350 0.000 1.135 1167 Y CB -0.307 37.797 38.460 -0.592 0.000 0.980 1167 Y HN 0.208 nan 8.280 nan 0.000 0.499 1168 L N -1.103 120.058 121.223 -0.103 0.000 2.191 1168 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 1168 L C 2.201 178.953 176.870 -0.197 0.000 1.103 1168 L CA 0.718 55.474 54.840 -0.141 0.000 0.769 1168 L CB -0.557 41.442 42.059 -0.100 0.000 0.908 1168 L HN 0.187 nan 8.230 nan 0.000 0.438 1169 V N -0.445 119.346 119.914 -0.205 0.000 2.323 1169 V HA -0.186 3.933 4.120 -0.003 0.000 0.244 1169 V C 2.399 178.370 176.094 -0.204 0.000 1.041 1169 V CA 1.419 63.625 62.300 -0.157 0.000 1.025 1169 V CB -0.342 31.452 31.823 -0.049 0.000 0.656 1169 V HN 0.367 nan 8.190 nan 0.000 0.451 1170 K N 0.350 120.543 120.400 -0.345 0.000 2.288 1170 K HA 0.017 4.336 4.320 -0.003 0.000 0.201 1170 K C 1.451 177.847 176.600 -0.339 0.000 1.048 1170 K CA 0.782 56.865 56.287 -0.341 0.000 0.956 1170 K CB -0.282 31.954 32.500 -0.440 0.000 0.746 1170 K HN 0.487 nan 8.250 nan 0.000 0.461 1171 N N -0.168 118.280 118.700 -0.420 0.000 2.397 1171 N HA 0.024 4.763 4.740 -0.003 0.000 0.190 1171 N C 0.751 176.137 175.510 -0.208 0.000 1.099 1171 N CA 0.212 53.032 53.050 -0.384 0.000 0.876 1171 N CB 0.633 38.715 38.487 -0.676 0.000 1.143 1171 N HN -0.015 nan 8.380 nan 0.000 0.468 1172 K N 1.115 121.425 120.400 -0.149 0.000 2.447 1172 K HA 0.222 4.541 4.320 -0.003 0.000 0.205 1172 K C -0.261 176.357 176.600 0.030 0.000 1.059 1172 K CA -0.096 56.181 56.287 -0.016 0.000 1.065 1172 K CB 0.999 33.531 32.500 0.054 0.000 0.885 1172 K HN 0.060 nan 8.250 nan 0.000 0.545 1173 K N 1.146 121.521 120.400 -0.042 0.000 3.077 1173 K HA -0.204 4.115 4.320 -0.003 0.000 0.264 1173 K C 0.978 177.583 176.600 0.009 0.000 1.008 1173 K CA 0.376 56.649 56.287 -0.023 0.000 0.740 1173 K CB -1.793 30.686 32.500 -0.035 0.000 1.273 1173 K HN 0.044 nan 8.250 nan 0.000 0.477 1174 L N -0.004 121.192 121.223 -0.044 0.000 2.021 1174 L HA -0.170 4.168 4.340 -0.003 0.000 0.215 1174 L C 0.593 177.281 176.870 -0.304 0.000 1.074 1174 L CA 1.945 56.668 54.840 -0.194 0.000 0.760 1174 L CB -0.131 41.594 42.059 -0.557 0.000 0.889 1174 L HN 0.310 nan 8.230 nan 0.000 0.433 1175 Y N -0.499 119.845 120.300 0.074 0.000 2.391 1175 Y HA 0.542 5.090 4.550 -0.003 0.000 0.341 1175 Y C 0.260 176.192 175.900 0.054 0.000 0.965 1175 Y CA -1.102 57.031 58.100 0.054 0.000 1.067 1175 Y CB 1.327 39.818 38.460 0.051 0.000 1.199 1175 Y HN 0.064 nan 8.280 nan 0.000 0.450 1176 E N 1.378 121.707 120.200 0.214 0.000 2.355 1176 E HA 0.210 4.559 4.350 -0.003 0.000 0.261 1176 E C -0.047 176.661 176.600 0.180 0.000 0.943 1176 E CA -0.856 55.646 56.400 0.170 0.000 0.806 1176 E CB 1.664 31.437 29.700 0.121 0.000 1.286 1176 E HN 0.620 nan 8.360 nan 0.000 0.424 1177 F N 1.540 121.532 119.950 0.069 0.000 2.065 1177 F HA -0.263 4.263 4.527 -0.002 0.000 0.298 1177 F C 1.962 177.799 175.800 0.062 0.000 1.112 1177 F CA 2.218 60.255 58.000 0.062 0.000 1.212 1177 F CB 0.021 39.046 39.000 0.040 0.000 0.975 1177 F HN 0.410 nan 8.300 nan 0.000 0.476 1178 N N -0.802 118.041 118.700 0.239 0.000 2.278 1178 N HA 0.025 4.764 4.740 -0.003 0.000 0.181 1178 N C -0.083 175.468 175.510 0.069 0.000 1.023 1178 N CA 1.202 54.330 53.050 0.131 0.000 0.862 1178 N CB 0.046 38.631 38.487 0.163 0.000 1.003 1178 N HN 0.593 nan 8.380 nan 0.000 0.431 1179 N N -2.816 115.943 118.700 0.098 0.000 3.635 1179 N HA 0.290 5.029 4.740 -0.003 0.000 0.347 1179 N C -1.627 173.960 175.510 0.129 0.000 1.596 1179 N CA -0.839 52.281 53.050 0.116 0.000 0.778 1179 N CB 0.931 39.467 38.487 0.082 0.000 2.436 1179 N HN -0.099 nan 8.380 nan 0.000 0.569 1180 S N -0.929 114.841 115.700 0.118 0.000 2.548 1180 S HA 0.578 5.047 4.470 -0.003 0.000 0.286 1180 S C -2.285 172.304 174.600 -0.020 0.000 1.098 1180 S CA -1.777 56.480 58.200 0.094 0.000 0.930 1180 S CB 1.496 64.810 63.200 0.190 0.000 1.070 1180 S HN 0.520 nan 8.310 nan 0.000 0.480 1181 P HA 0.115 nan 4.420 nan 0.000 0.245 1181 P C -0.752 176.233 177.300 -0.525 0.000 1.212 1181 P CA 0.362 63.226 63.100 -0.393 0.000 0.774 1181 P CB -0.188 31.172 31.700 -0.566 0.000 0.999 1182 Y N -0.630 119.678 120.300 0.013 0.000 2.393 1182 Y HA 0.293 4.841 4.550 -0.004 0.000 0.341 1182 Y C 1.762 177.690 175.900 0.048 0.000 0.988 1182 Y CA -0.858 57.255 58.100 0.020 0.000 1.078 1182 Y CB 1.597 40.056 38.460 -0.001 0.000 1.203 1182 Y HN -0.287 nan 8.280 nan 0.000 0.453 1183 E N 1.346 121.667 120.200 0.201 0.000 2.028 1183 E HA -0.042 4.306 4.350 -0.003 0.000 0.190 1183 E C 0.361 177.060 176.600 0.165 0.000 0.984 1183 E CA 1.434 57.923 56.400 0.150 0.000 0.800 1183 E CB 0.154 29.922 29.700 0.113 0.000 0.758 1183 E HN 0.709 nan 8.360 nan 0.000 0.448 1184 T N -3.237 111.417 114.554 0.166 0.000 2.901 1184 T HA 0.802 5.150 4.350 -0.003 0.000 0.293 1184 T C -0.082 174.708 174.700 0.150 0.000 1.084 1184 T CA -0.537 61.656 62.100 0.156 0.000 1.008 1184 T CB 1.950 70.890 68.868 0.121 0.000 1.170 1184 T HN 0.201 nan 8.240 nan 0.000 0.509 1185 G N 0.734 109.636 108.800 0.169 0.000 2.716 1185 G HA2 0.571 4.529 3.960 -0.003 0.000 0.299 1185 G HA3 0.571 4.529 3.960 -0.003 0.000 0.299 1185 G C -1.746 173.309 174.900 0.258 0.000 1.450 1185 G CA -0.907 44.278 45.100 0.141 0.000 0.968 1185 G HN 1.280 nan 8.290 nan 0.000 0.566 1186 Y N 0.561 120.890 120.300 0.049 0.000 2.534 1186 Y HA 0.817 5.367 4.550 -0.001 0.000 0.345 1186 Y C -1.119 174.842 175.900 0.103 0.000 1.031 1186 Y CA -1.717 56.455 58.100 0.119 0.000 1.022 1186 Y CB 1.965 40.440 38.460 0.024 0.000 1.292 1186 Y HN 0.647 nan 8.280 nan 0.000 0.459 1187 I N 3.959 124.619 120.570 0.150 0.000 2.377 1187 I HA 0.486 4.655 4.170 -0.003 0.000 0.293 1187 I C -1.222 174.806 176.117 -0.149 0.000 0.987 1187 I CA -0.860 60.358 61.300 -0.136 0.000 1.185 1187 I CB 1.284 39.211 38.000 -0.121 0.000 1.341 1187 I HN 0.864 nan 8.210 nan 0.000 0.455 1188 K N 7.217 127.410 120.400 -0.345 0.000 2.323 1188 K HA 0.449 4.767 4.320 -0.003 0.000 0.259 1188 K C -1.883 174.336 176.600 -0.635 0.000 0.947 1188 K CA -0.521 55.606 56.287 -0.267 0.000 0.819 1188 K CB 1.105 33.627 32.500 0.037 0.000 1.109 1188 K HN 0.464 nan 8.250 nan 0.000 0.429 1189 F N 5.070 124.691 119.950 -0.548 0.000 2.415 1189 F HA 0.442 4.968 4.527 -0.003 0.000 0.348 1189 F C 0.038 175.589 175.800 -0.414 0.000 1.119 1189 F CA -0.721 56.925 58.000 -0.590 0.000 1.069 1189 F CB 1.059 39.441 39.000 -1.030 0.000 1.124 1189 F HN 0.248 nan 8.300 nan 0.000 0.472 1190 I N 2.877 123.413 120.570 -0.056 0.000 2.389 1190 I HA 0.354 4.522 4.170 -0.003 0.000 0.288 1190 I C -0.717 175.430 176.117 0.050 0.000 0.999 1190 I CA -0.403 60.899 61.300 0.004 0.000 1.129 1190 I CB 1.847 39.843 38.000 -0.008 0.000 1.288 1190 I HN 0.610 nan 8.210 nan 0.000 0.444 1191 E N 7.478 127.730 120.200 0.086 0.000 2.302 1191 E HA 0.309 4.657 4.350 -0.003 0.000 0.263 1191 E C -0.386 176.262 176.600 0.080 0.000 0.897 1191 E CA -0.392 56.061 56.400 0.088 0.000 0.809 1191 E CB 0.732 30.506 29.700 0.122 0.000 1.270 1191 E HN 0.724 nan 8.360 nan 0.000 0.410 1192 N N 2.807 121.540 118.700 0.055 0.000 1.241 1192 N HA -0.243 4.495 4.740 -0.003 0.000 0.135 1192 N C 0.339 175.879 175.510 0.050 0.000 0.723 1192 N CA 1.706 54.783 53.050 0.046 0.000 0.950 1192 N CB -0.759 37.755 38.487 0.045 0.000 1.215 1192 N HN 0.646 nan 8.380 nan 0.000 0.520 1193 E N 2.392 122.623 120.200 0.051 0.000 2.489 1193 E HA 0.184 4.533 4.350 -0.003 0.000 0.193 1193 E C -0.144 176.497 176.600 0.069 0.000 1.057 1193 E CA 0.391 56.821 56.400 0.051 0.000 0.866 1193 E CB -0.344 29.380 29.700 0.040 0.000 0.916 1193 E HN 0.323 nan 8.360 nan 0.000 0.500 1194 N N 0.585 119.342 118.700 0.094 0.000 2.362 1194 N HA 0.378 5.117 4.740 -0.003 0.000 0.299 1194 N C -0.536 175.080 175.510 0.177 0.000 1.170 1194 N CA -0.296 52.837 53.050 0.137 0.000 0.825 1194 N CB 2.125 40.705 38.487 0.155 0.000 1.299 1194 N HN -0.033 nan 8.380 nan 0.000 0.502 1195 S N -0.228 115.611 115.700 0.232 0.000 2.543 1195 S HA 0.805 5.274 4.470 -0.003 0.000 0.274 1195 S C -1.347 173.458 174.600 0.342 0.000 1.149 1195 S CA -0.924 57.399 58.200 0.206 0.000 0.866 1195 S CB 0.909 64.184 63.200 0.124 0.000 1.111 1195 S HN 0.513 nan 8.310 nan 0.000 0.457 1196 F N -1.053 118.987 119.950 0.150 0.000 2.713 1196 F HA 0.931 5.455 4.527 -0.004 0.000 0.311 1196 F C -1.656 174.236 175.800 0.154 0.000 1.141 1196 F CA -1.158 56.879 58.000 0.062 0.000 0.939 1196 F CB 0.773 39.742 39.000 -0.053 0.000 1.325 1196 F HN 0.907 nan 8.300 nan 0.000 0.453 1197 W N 0.456 121.845 121.300 0.148 0.000 3.083 1197 W HA 0.723 5.382 4.660 -0.002 0.000 0.333 1197 W C -2.671 173.956 176.519 0.179 0.000 1.217 1197 W CA -1.771 55.613 57.345 0.064 0.000 1.170 1197 W CB 0.821 30.430 29.460 0.248 0.000 1.437 1197 W HN 0.769 nan 8.180 nan 0.000 0.557 1198 Y N 0.841 121.532 120.300 0.652 0.000 2.485 1198 Y HA 0.187 4.735 4.550 -0.003 0.000 0.345 1198 Y C 0.308 176.579 175.900 0.618 0.000 0.998 1198 Y CA -1.124 57.247 58.100 0.452 0.000 1.059 1198 Y CB 2.095 40.792 38.460 0.395 0.000 1.234 1198 Y HN 0.246 nan 8.280 nan 0.000 0.461 1199 D N 2.631 123.426 120.400 0.659 0.000 2.317 1199 D HA 0.137 4.776 4.640 -0.003 0.000 0.252 1199 D C 0.289 176.897 176.300 0.513 0.000 1.174 1199 D CA 0.083 54.392 54.000 0.515 0.000 0.866 1199 D CB 1.238 42.177 40.800 0.233 0.000 1.127 1199 D HN 0.629 nan 8.370 nan 0.000 0.467 1200 M N 2.427 122.285 119.600 0.429 0.000 2.558 1200 M HA 0.041 4.520 4.480 -0.003 0.000 0.255 1200 M C 0.431 176.919 176.300 0.313 0.000 1.113 1200 M CA 0.497 56.034 55.300 0.395 0.000 1.097 1200 M CB 0.199 32.957 32.600 0.263 0.000 1.426 1200 M HN 0.227 nan 8.290 nan 0.000 0.488 1201 M N 1.573 121.328 119.600 0.258 0.000 2.478 1201 M HA 0.419 4.897 4.480 -0.003 0.000 0.327 1201 M C -2.296 174.050 176.300 0.078 0.000 1.187 1201 M CA -2.609 52.774 55.300 0.138 0.000 1.022 1201 M CB 0.745 33.465 32.600 0.201 0.000 1.629 1201 M HN -0.222 nan 8.290 nan 0.000 0.461 1202 P HA 0.209 nan 4.420 nan 0.000 0.272 1202 P C -0.751 176.410 177.300 -0.232 0.000 1.223 1202 P CA -0.301 62.526 63.100 -0.455 0.000 0.784 1202 P CB 0.406 31.265 31.700 -1.400 0.000 0.923 1203 A N 4.509 127.182 122.820 -0.245 0.000 2.448 1203 A HA 0.306 4.625 4.320 -0.003 0.000 0.239 1203 A C -1.784 175.669 177.584 -0.218 0.000 1.080 1203 A CA -0.964 50.697 52.037 -0.628 0.000 0.779 1203 A CB -1.501 17.347 19.000 -0.253 0.000 1.026 1203 A HN 0.486 nan 8.150 nan 0.000 0.499 1204 P HA 0.446 nan 4.420 nan 0.000 0.269 1204 P C 0.279 177.635 177.300 0.094 0.000 1.209 1204 P CA 1.061 64.178 63.100 0.029 0.000 0.776 1204 P CB 0.908 32.616 31.700 0.013 0.000 0.876 1205 G N 2.600 111.481 108.800 0.135 0.000 2.361 1205 G HA2 0.043 4.002 3.960 -0.003 0.000 0.331 1205 G HA3 0.043 4.002 3.960 -0.003 0.000 0.331 1205 G C -0.259 174.683 174.900 0.069 0.000 1.324 1205 G CA 0.027 45.189 45.100 0.103 0.000 0.984 1205 G HN 0.507 nan 8.290 nan 0.000 0.586 1206 D N -0.727 119.685 120.400 0.020 0.000 2.350 1206 D HA 0.195 4.833 4.640 -0.003 0.000 0.213 1206 D C 0.660 176.967 176.300 0.011 0.000 1.031 1206 D CA 0.593 54.550 54.000 -0.072 0.000 0.861 1206 D CB 0.517 41.282 40.800 -0.057 0.000 0.926 1206 D HN 0.345 nan 8.370 nan 0.000 0.520 1207 K N -0.009 120.486 120.400 0.158 0.000 2.371 1207 K HA 0.363 4.681 4.320 -0.003 0.000 0.251 1207 K C -1.827 174.995 176.600 0.369 0.000 0.934 1207 K CA -0.910 55.506 56.287 0.215 0.000 0.798 1207 K CB 1.977 34.534 32.500 0.095 0.000 1.204 1207 K HN 0.018 nan 8.250 nan 0.000 0.427 1208 F N 3.222 123.263 119.950 0.151 0.000 2.427 1208 F HA 0.259 4.784 4.527 -0.003 0.000 0.348 1208 F C -0.271 175.502 175.800 -0.046 0.000 1.125 1208 F CA -1.305 56.688 58.000 -0.011 0.000 0.989 1208 F CB 1.006 39.899 39.000 -0.179 0.000 1.165 1208 F HN 0.340 nan 8.300 nan 0.000 0.442 1209 D N 5.679 125.742 120.400 -0.563 0.000 2.422 1209 D HA 0.110 4.748 4.640 -0.003 0.000 0.227 1209 D C 0.808 176.576 176.300 -0.886 0.000 1.190 1209 D CA 0.263 53.955 54.000 -0.515 0.000 0.905 1209 D CB 1.056 41.710 40.800 -0.243 0.000 1.034 1209 D HN 0.787 nan 8.370 nan 0.000 0.507 1210 Q N 1.491 120.799 119.800 -0.819 0.000 2.061 1210 Q HA -0.161 4.177 4.340 -0.003 0.000 0.204 1210 Q C 1.861 177.640 176.000 -0.367 0.000 0.984 1210 Q CA 1.330 56.779 55.803 -0.589 0.000 0.846 1210 Q CB -0.053 28.586 28.738 -0.166 0.000 0.902 1210 Q HN 0.418 nan 8.270 nan 0.000 0.421 1211 S N 0.826 116.212 115.700 -0.525 0.000 2.353 1211 S HA -0.239 4.230 4.470 -0.003 0.000 0.222 1211 S C 1.950 176.396 174.600 -0.257 0.000 1.035 1211 S CA 1.660 59.496 58.200 -0.608 0.000 1.025 1211 S CB -0.130 62.680 63.200 -0.651 0.000 0.902 1211 S HN 0.294 nan 8.310 nan 0.000 0.440 1212 K N -1.002 119.260 120.400 -0.231 0.000 2.063 1212 K HA -0.184 4.135 4.320 -0.003 0.000 0.208 1212 K C 2.099 178.574 176.600 -0.208 0.000 1.048 1212 K CA 1.713 57.888 56.287 -0.188 0.000 0.928 1212 K CB -0.471 31.952 32.500 -0.127 0.000 0.713 1212 K HN 0.551 nan 8.250 nan 0.000 0.442 1213 Y N 1.350 121.473 120.300 -0.295 0.000 2.114 1213 Y HA -0.168 4.380 4.550 -0.004 0.000 0.284 1213 Y C 1.687 177.442 175.900 -0.241 0.000 1.143 1213 Y CA 1.630 59.617 58.100 -0.188 0.000 1.135 1213 Y CB -0.247 38.160 38.460 -0.088 0.000 0.980 1213 Y HN 0.001 nan 8.280 nan 0.000 0.499 1214 L N -0.130 120.946 121.223 -0.245 0.000 2.362 1214 L HA -0.222 4.117 4.340 -0.003 0.000 0.219 1214 L C 2.579 179.110 176.870 -0.565 0.000 1.134 1214 L CA 1.136 55.830 54.840 -0.245 0.000 0.807 1214 L CB -0.498 41.731 42.059 0.284 0.000 0.927 1214 L HN 0.375 nan 8.230 nan 0.000 0.447 1215 M N 0.466 119.530 119.600 -0.893 0.000 2.346 1215 M HA -0.256 4.222 4.480 -0.003 0.000 0.263 1215 M C 2.333 178.179 176.300 -0.757 0.000 1.064 1215 M CA 1.578 56.056 55.300 -1.370 0.000 1.083 1215 M CB -0.062 32.011 32.600 -0.877 0.000 1.399 1215 M HN 0.391 nan 8.290 nan 0.000 0.435 1216 M N -1.620 117.566 119.600 -0.690 0.000 2.346 1216 M HA -0.191 4.288 4.480 -0.003 0.000 0.263 1216 M C 0.582 176.609 176.300 -0.455 0.000 1.064 1216 M CA 1.636 56.573 55.300 -0.605 0.000 1.083 1216 M CB -0.837 31.265 32.600 -0.830 0.000 1.399 1216 M HN 0.121 nan 8.290 nan 0.000 0.435 1217 Y N 1.855 121.974 120.300 -0.302 0.000 2.490 1217 Y HA 0.065 4.614 4.550 -0.002 0.000 0.281 1217 Y C 1.902 177.798 175.900 -0.006 0.000 1.174 1217 Y CA 0.270 58.297 58.100 -0.122 0.000 1.295 1217 Y CB -1.147 37.304 38.460 -0.015 0.000 1.062 1217 Y HN 0.582 nan 8.280 nan 0.000 0.522 1218 N N 0.258 119.019 118.700 0.102 0.000 2.609 1218 N HA -0.150 4.588 4.740 -0.003 0.000 0.190 1218 N C 0.631 176.268 175.510 0.213 0.000 1.157 1218 N CA 1.291 54.464 53.050 0.204 0.000 0.918 1218 N CB -0.578 38.043 38.487 0.224 0.000 0.978 1218 N HN 0.405 nan 8.380 nan 0.000 0.448 1219 D N -1.045 119.436 120.400 0.135 0.000 2.355 1219 D HA -0.076 4.562 4.640 -0.003 0.000 0.218 1219 D C 0.203 176.607 176.300 0.173 0.000 1.004 1219 D CA -0.101 53.974 54.000 0.124 0.000 0.880 1219 D CB -0.828 39.991 40.800 0.032 0.000 0.911 1219 D HN 0.192 nan 8.370 nan 0.000 0.528 1220 N N 0.155 118.983 118.700 0.213 0.000 2.725 1220 N HA -0.244 4.494 4.740 -0.003 0.000 0.249 1220 N C -0.616 174.970 175.510 0.126 0.000 1.103 1220 N CA 0.708 53.886 53.050 0.213 0.000 0.707 1220 N CB -1.279 37.426 38.487 0.364 0.000 1.043 1220 N HN 0.440 nan 8.380 nan 0.000 0.553 1221 K N 0.391 120.838 120.400 0.078 0.000 2.484 1221 K HA 0.078 4.396 4.320 -0.003 0.000 0.280 1221 K C 0.099 176.706 176.600 0.012 0.000 1.013 1221 K CA 0.572 56.858 56.287 -0.000 0.000 1.029 1221 K CB 0.309 32.746 32.500 -0.105 0.000 0.902 1221 K HN 0.263 nan 8.250 nan 0.000 0.481 1222 M N 3.631 123.237 119.600 0.011 0.000 2.716 1222 M HA 0.451 4.930 4.480 -0.003 0.000 0.307 1222 M C -0.811 175.514 176.300 0.042 0.000 1.223 1222 M CA -1.276 54.039 55.300 0.026 0.000 0.871 1222 M CB 2.083 34.706 32.600 0.040 0.000 1.739 1222 M HN 0.391 nan 8.290 nan 0.000 0.475 1223 V N -2.733 117.211 119.914 0.050 0.000 3.078 1223 V HA 0.566 4.684 4.120 -0.003 0.000 0.311 1223 V C -1.239 174.887 176.094 0.053 0.000 1.138 1223 V CA -0.871 61.476 62.300 0.079 0.000 1.007 1223 V CB 2.019 33.913 31.823 0.118 0.000 1.045 1223 V HN 0.838 nan 8.190 nan 0.000 0.432 1224 D N 2.031 122.464 120.400 0.054 0.000 2.343 1224 D HA 0.198 4.837 4.640 -0.003 0.000 0.255 1224 D C 1.485 177.805 176.300 0.033 0.000 1.187 1224 D CA 0.792 54.813 54.000 0.035 0.000 0.875 1224 D CB 2.037 42.856 40.800 0.031 0.000 1.136 1224 D HN 0.919 nan 8.370 nan 0.000 0.469 1225 S N 3.588 119.299 115.700 0.017 0.000 2.440 1225 S HA -0.257 4.211 4.470 -0.003 0.000 0.238 1225 S C 1.546 176.154 174.600 0.013 0.000 1.010 1225 S CA 1.120 59.328 58.200 0.014 0.000 0.972 1225 S CB -0.222 62.974 63.200 -0.006 0.000 0.774 1225 S HN 0.706 nan 8.310 nan 0.000 0.501 1226 K N 0.712 121.119 120.400 0.011 0.000 2.361 1226 K HA 0.108 4.426 4.320 -0.003 0.000 0.196 1226 K C 0.509 177.117 176.600 0.013 0.000 1.039 1226 K CA 1.001 57.293 56.287 0.009 0.000 1.001 1226 K CB 0.075 32.578 32.500 0.005 0.000 0.795 1226 K HN 0.234 nan 8.250 nan 0.000 0.495 1227 D N 1.097 121.510 120.400 0.022 0.000 2.441 1227 D HA 0.037 4.676 4.640 -0.003 0.000 0.210 1227 D C 0.052 176.373 176.300 0.035 0.000 1.102 1227 D CA -0.106 53.910 54.000 0.026 0.000 0.840 1227 D CB 0.907 41.726 40.800 0.032 0.000 0.990 1227 D HN 0.030 nan 8.370 nan 0.000 0.505 1228 V N 1.172 121.112 119.914 0.044 0.000 2.732 1228 V HA 0.221 4.339 4.120 -0.003 0.000 0.297 1228 V C -0.476 175.633 176.094 0.026 0.000 1.060 1228 V CA -0.017 62.320 62.300 0.061 0.000 1.038 1228 V CB 1.202 33.088 31.823 0.106 0.000 1.003 1228 V HN -0.117 nan 8.190 nan 0.000 0.481 1229 K N 6.488 126.892 120.400 0.008 0.000 2.422 1229 K HA 0.643 4.962 4.320 -0.003 0.000 0.251 1229 K C -1.436 175.103 176.600 -0.103 0.000 0.933 1229 K CA -0.567 55.691 56.287 -0.049 0.000 0.798 1229 K CB 2.454 34.928 32.500 -0.043 0.000 1.238 1229 K HN 0.545 nan 8.250 nan 0.000 0.428 1230 I N 1.675 122.136 120.570 -0.182 0.000 2.569 1230 I HA 0.324 4.492 4.170 -0.003 0.000 0.296 1230 I C -0.621 175.309 176.117 -0.311 0.000 1.028 1230 I CA -0.682 60.428 61.300 -0.317 0.000 1.082 1230 I CB 2.084 39.865 38.000 -0.364 0.000 1.264 1230 I HN 0.492 nan 8.210 nan 0.000 0.429 1231 E N 4.765 124.760 120.200 -0.341 0.000 2.275 1231 E HA 0.533 4.881 4.350 -0.003 0.000 0.270 1231 E C -1.535 174.785 176.600 -0.466 0.000 0.882 1231 E CA -0.699 55.510 56.400 -0.319 0.000 0.758 1231 E CB 3.307 32.879 29.700 -0.214 0.000 1.195 1231 E HN 0.195 nan 8.360 nan 0.000 0.419 1232 V N 3.461 123.081 119.914 -0.491 0.000 2.448 1232 V HA 0.324 4.442 4.120 -0.003 0.000 0.295 1232 V C -1.293 174.467 176.094 -0.556 0.000 1.025 1232 V CA -0.714 61.307 62.300 -0.465 0.000 0.859 1232 V CB 0.695 32.337 31.823 -0.302 0.000 0.988 1232 V HN 0.594 nan 8.190 nan 0.000 0.431 1233 Y N 5.421 125.432 120.300 -0.482 0.000 2.356 1233 Y HA 0.649 5.199 4.550 0.001 0.000 0.334 1233 Y C 0.007 175.767 175.900 -0.233 0.000 0.958 1233 Y CA -0.522 57.375 58.100 -0.339 0.000 1.196 1233 Y CB 1.319 39.458 38.460 -0.535 0.000 1.137 1233 Y HN 0.411 nan 8.280 nan 0.000 0.485 1234 L N 3.335 124.521 121.223 -0.062 0.000 2.334 1234 L HA 0.739 5.077 4.340 -0.003 0.000 0.273 1234 L C -0.143 176.756 176.870 0.048 0.000 1.013 1234 L CA -0.933 53.833 54.840 -0.124 0.000 0.816 1234 L CB 2.292 44.021 42.059 -0.550 0.000 1.278 1234 L HN 0.582 nan 8.230 nan 0.000 0.431 1235 T N -2.153 112.478 114.554 0.129 0.000 2.841 1235 T HA 0.477 4.826 4.350 -0.003 0.000 0.285 1235 T C -0.055 174.785 174.700 0.233 0.000 0.991 1235 T CA -0.719 61.478 62.100 0.162 0.000 0.966 1235 T CB 1.454 70.394 68.868 0.120 0.000 0.962 1235 T HN 0.672 nan 8.240 nan 0.000 0.438 1236 T N 1.150 115.832 114.554 0.213 0.000 2.788 1236 T HA 0.435 4.784 4.350 -0.003 0.000 0.287 1236 T C -0.047 174.699 174.700 0.077 0.000 1.007 1236 T CA -0.922 61.266 62.100 0.148 0.000 1.005 1236 T CB 0.335 69.254 68.868 0.085 0.000 1.012 1236 T HN 0.693 nan 8.240 nan 0.000 0.530 1237 K N 1.608 122.024 120.400 0.026 0.000 2.248 1237 K HA 0.544 4.863 4.320 -0.003 0.000 0.281 1237 K C 0.641 177.248 176.600 0.012 0.000 1.054 1237 K CA -0.697 55.603 56.287 0.022 0.000 0.903 1237 K CB 1.013 33.517 32.500 0.008 0.000 1.077 1237 K HN 0.783 nan 8.250 nan 0.000 0.474 1238 K N 0.000 120.412 120.400 0.019 0.000 2.780 1238 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 1238 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1238 K CB 0.000 32.511 32.500 0.018 0.000 1.064 1238 K HN 0.000 nan 8.250 nan 0.000 0.543