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 1qjx_1_1 DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.035 0.000 1.280 1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 1 N CB 0.000 38.502 38.487 0.025 0.000 1.341 2 P HA -0.131 nan 4.420 nan 0.000 0.218 2 P C 1.242 178.590 177.300 0.079 0.000 1.146 2 P CA 0.904 64.030 63.100 0.043 0.000 0.813 2 P CB 0.611 32.322 31.700 0.018 0.000 0.778 3 V N 0.604 120.558 119.914 0.066 0.000 2.346 3 V HA -0.157 3.963 4.120 0.000 0.000 0.244 3 V C 2.748 178.938 176.094 0.160 0.000 1.037 3 V CA 1.758 64.124 62.300 0.109 0.000 1.029 3 V CB -1.270 30.586 31.823 0.055 0.000 0.663 3 V HN 0.154 nan 8.190 nan 0.000 0.454 4 E N 0.526 120.781 120.200 0.092 0.000 2.110 4 E HA -0.244 4.106 4.350 0.000 0.000 0.193 4 E C 2.424 179.061 176.600 0.063 0.000 0.988 4 E CA 1.311 57.752 56.400 0.067 0.000 0.804 4 E CB -0.013 29.711 29.700 0.041 0.000 0.745 4 E HN 0.529 nan 8.360 nan 0.000 0.458 5 R N -0.662 119.882 120.500 0.073 0.000 2.092 5 R HA -0.163 4.177 4.340 0.000 0.000 0.231 5 R C 2.373 178.720 176.300 0.079 0.000 1.119 5 R CA 1.440 57.575 56.100 0.059 0.000 0.970 5 R CB -0.511 29.824 30.300 0.059 0.000 0.864 5 R HN 0.312 nan 8.270 nan 0.000 0.440 6 Y N 1.521 121.821 120.300 0.001 0.000 2.145 6 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 6 Y C 2.057 177.958 175.900 0.002 0.000 1.145 6 Y CA 1.374 59.475 58.100 0.002 0.000 1.148 6 Y CB -0.440 38.021 38.460 0.002 0.000 0.981 6 Y HN -0.249 nan 8.280 nan 0.000 0.507 7 V N 0.830 120.681 119.914 -0.105 0.000 2.332 7 V HA -0.322 3.798 4.120 0.000 0.000 0.248 7 V C 2.029 178.020 176.094 -0.173 0.000 1.055 7 V CA 2.238 64.424 62.300 -0.191 0.000 1.038 7 V CB -0.762 31.043 31.823 -0.031 0.000 0.651 7 V HN 0.387 nan 8.190 nan 0.000 0.450 8 D N -0.339 120.004 120.400 -0.094 0.000 2.178 8 D HA -0.142 4.498 4.640 0.000 0.000 0.201 8 D C 2.258 178.500 176.300 -0.096 0.000 0.980 8 D CA 1.086 55.043 54.000 -0.071 0.000 0.842 8 D CB -0.112 40.669 40.800 -0.032 0.000 0.948 8 D HN 0.559 nan 8.370 nan 0.000 0.472 9 E N -0.004 120.119 120.200 -0.129 0.000 2.047 9 E HA -0.092 4.258 4.350 0.000 0.000 0.191 9 E C 2.245 178.743 176.600 -0.170 0.000 0.987 9 E CA 0.535 56.861 56.400 -0.124 0.000 0.799 9 E CB 0.188 29.827 29.700 -0.102 0.000 0.752 9 E HN 0.074 nan 8.360 nan 0.000 0.449 10 V N 1.446 121.180 119.914 -0.299 0.000 2.407 10 V HA -0.223 3.897 4.120 0.000 0.000 0.248 10 V C 2.137 178.140 176.094 -0.151 0.000 1.055 10 V CA 1.393 63.534 62.300 -0.264 0.000 1.049 10 V CB -0.314 31.272 31.823 -0.396 0.000 0.662 10 V HN 0.273 nan 8.190 nan 0.000 0.455 11 L N -0.631 120.511 121.223 -0.134 0.000 2.567 11 L HA 0.205 4.545 4.340 0.000 0.000 0.225 11 L C 0.556 177.387 176.870 -0.064 0.000 1.119 11 L CA 0.307 55.096 54.840 -0.084 0.000 0.871 11 L CB -0.681 41.334 42.059 -0.072 0.000 1.036 11 L HN 0.475 nan 8.230 nan 0.000 0.459 12 N N 1.054 119.713 118.700 -0.068 0.000 2.738 12 N HA -0.192 4.548 4.740 0.000 0.000 0.249 12 N C -0.254 175.233 175.510 -0.038 0.000 1.047 12 N CA 0.407 53.428 53.050 -0.048 0.000 0.707 12 N CB -0.841 37.623 38.487 -0.039 0.000 0.937 12 N HN 0.496 nan 8.380 nan 0.000 0.545 13 E N -0.385 119.791 120.200 -0.040 0.000 3.385 13 E HA 0.130 4.480 4.350 0.000 0.000 0.206 13 E C 0.588 177.173 176.600 -0.024 0.000 0.997 13 E CA -0.204 56.178 56.400 -0.030 0.000 1.278 13 E CB 0.780 30.462 29.700 -0.030 0.000 1.165 13 E HN 0.160 nan 8.360 nan 0.000 0.452 14 V N 0.223 120.123 119.914 -0.024 0.000 2.488 14 V HA -0.048 4.072 4.120 0.000 0.000 0.246 14 V C 0.847 176.933 176.094 -0.014 0.000 1.046 14 V CA 1.099 63.389 62.300 -0.017 0.000 1.053 14 V CB -0.047 31.766 31.823 -0.016 0.000 0.679 14 V HN 0.357 nan 8.190 nan 0.000 0.458 15 L N 1.752 122.965 121.223 -0.015 0.000 2.353 15 L HA 0.503 4.843 4.340 0.000 0.000 0.270 15 L C -0.577 176.285 176.870 -0.014 0.000 1.003 15 L CA -0.536 54.296 54.840 -0.014 0.000 0.862 15 L CB 1.459 43.508 42.059 -0.016 0.000 1.221 15 L HN 0.052 nan 8.230 nan 0.000 0.430 16 V N 1.114 121.021 119.914 -0.011 0.000 2.743 16 V HA 0.657 4.777 4.120 0.000 0.000 0.301 16 V C 0.441 176.529 176.094 -0.009 0.000 1.057 16 V CA -0.813 61.481 62.300 -0.010 0.000 1.006 16 V CB 1.718 33.537 31.823 -0.007 0.000 1.024 16 V HN 0.458 nan 8.190 nan 0.000 0.473 17 V N 1.052 120.960 119.914 -0.010 0.000 2.617 17 V HA 0.693 4.813 4.120 0.000 0.000 0.298 17 V C -1.902 174.190 176.094 -0.004 0.000 1.048 17 V CA -1.745 60.550 62.300 -0.009 0.000 0.964 17 V CB 0.769 32.584 31.823 -0.014 0.000 1.004 17 V HN 0.962 nan 8.190 nan 0.000 0.466 18 P HA 0.203 nan 4.420 nan 0.000 0.270 18 P C -0.569 176.739 177.300 0.014 0.000 1.223 18 P CA -0.146 62.961 63.100 0.011 0.000 0.785 18 P CB 0.398 32.106 31.700 0.012 0.000 0.923 19 N N 0.447 119.168 118.700 0.036 0.000 2.379 19 N HA 0.265 5.005 4.740 0.000 0.000 0.260 19 N C 0.012 175.553 175.510 0.052 0.000 1.254 19 N CA -0.213 52.864 53.050 0.045 0.000 0.958 19 N CB 0.229 38.796 38.487 0.134 0.000 1.208 19 N HN 0.299 nan 8.380 nan 0.000 0.532 20 I N 1.332 121.929 120.570 0.045 0.000 2.377 20 I HA 0.262 4.432 4.170 0.000 0.000 0.293 20 I C -0.032 176.171 176.117 0.143 0.000 0.987 20 I CA -0.471 60.859 61.300 0.050 0.000 1.185 20 I CB 0.788 38.791 38.000 0.005 0.000 1.341 20 I HN 0.354 nan 8.210 nan 0.000 0.455 21 N N 4.095 122.865 118.700 0.116 0.000 2.472 21 N HA 0.297 5.037 4.740 0.000 0.000 0.289 21 N C -0.289 175.254 175.510 0.055 0.000 1.156 21 N CA -0.711 52.418 53.050 0.132 0.000 0.940 21 N CB 1.156 39.671 38.487 0.046 0.000 1.200 21 N HN 0.508 nan 8.380 nan 0.000 0.511 22 Q N 0.945 120.765 119.800 0.032 0.000 2.364 22 Q HA 0.202 4.542 4.340 0.000 0.000 0.267 22 Q C -0.724 175.132 176.000 -0.241 0.000 0.999 22 Q CA -0.080 55.676 55.803 -0.079 0.000 0.886 22 Q CB 0.499 29.201 28.738 -0.060 0.000 1.243 22 Q HN 0.751 nan 8.270 nan 0.000 0.415 23 S N 2.987 118.467 115.700 -0.367 0.000 2.667 23 S HA 0.637 5.108 4.470 0.000 0.000 0.292 23 S C -1.023 173.164 174.600 -0.690 0.000 1.126 23 S CA -0.894 57.054 58.200 -0.420 0.000 0.881 23 S CB 1.597 64.704 63.200 -0.153 0.000 1.132 23 S HN 0.720 nan 8.310 nan 0.000 0.492 24 H N -0.531 118.543 119.070 0.007 0.000 2.949 24 H HA 0.580 5.136 4.556 0.000 0.000 0.356 24 H C -2.802 172.528 175.328 0.004 0.000 1.212 24 H CA -1.691 54.361 56.048 0.005 0.000 1.136 24 H CB 0.759 30.522 29.762 0.002 0.000 1.869 24 H HN 0.502 nan 8.280 nan 0.000 0.556 25 P HA 0.026 nan 4.420 nan 0.000 0.267 25 P C -0.149 177.190 177.300 0.066 0.000 1.200 25 P CA 0.178 63.321 63.100 0.072 0.000 0.772 25 P CB 0.534 32.267 31.700 0.056 0.000 0.855 26 T N -1.926 112.653 114.554 0.042 0.000 2.903 26 T HA 0.623 4.973 4.350 0.000 0.000 0.299 26 T C -0.869 173.844 174.700 0.021 0.000 1.093 26 T CA -0.652 61.467 62.100 0.033 0.000 1.002 26 T CB 1.298 70.185 68.868 0.032 0.000 1.127 26 T HN 0.265 nan 8.240 nan 0.000 0.488 27 T N 1.742 116.306 114.554 0.016 0.000 3.078 27 T HA 0.682 5.032 4.350 0.000 0.000 0.328 27 T C -0.772 173.934 174.700 0.010 0.000 0.987 27 T CA -0.703 61.404 62.100 0.011 0.000 1.049 27 T CB 0.739 69.612 68.868 0.009 0.000 1.011 27 T HN 1.045 nan 8.240 nan 0.000 0.463 28 S N 2.265 117.971 115.700 0.009 0.000 2.579 28 S HA 0.488 4.958 4.470 0.000 0.000 0.272 28 S C -0.155 174.449 174.600 0.007 0.000 1.141 28 S CA -0.868 57.337 58.200 0.008 0.000 0.843 28 S CB 1.124 64.329 63.200 0.009 0.000 1.122 28 S HN 0.538 nan 8.310 nan 0.000 0.468 29 N N 1.336 120.039 118.700 0.006 0.000 2.313 29 N HA 0.367 5.107 4.740 0.000 0.000 0.207 29 N C -0.132 175.381 175.510 0.006 0.000 1.141 29 N CA 0.025 53.078 53.050 0.005 0.000 0.830 29 N CB 0.479 38.969 38.487 0.004 0.000 1.008 29 N HN 0.707 nan 8.380 nan 0.000 0.481 30 A N 0.184 123.008 122.820 0.006 0.000 2.258 30 A HA 0.783 5.103 4.320 0.000 0.000 0.316 30 A C -0.366 177.222 177.584 0.007 0.000 1.279 30 A CA -0.833 51.208 52.037 0.006 0.000 0.876 30 A CB 0.559 19.563 19.000 0.006 0.000 1.170 30 A HN 0.338 nan 8.150 nan 0.000 0.520 31 A N 4.840 127.664 122.820 0.007 0.000 2.644 31 A HA 0.659 4.979 4.320 0.000 0.000 0.343 31 A C -1.818 175.770 177.584 0.007 0.000 1.324 31 A CA -1.386 50.655 52.037 0.007 0.000 0.846 31 A CB 0.240 19.243 19.000 0.006 0.000 1.128 31 A HN 0.510 nan 8.150 nan 0.000 0.484 32 P HA -0.164 nan 4.420 nan 0.000 0.218 32 P C 1.709 179.013 177.300 0.007 0.000 1.148 32 P CA 1.812 64.916 63.100 0.006 0.000 0.822 32 P CB -0.144 31.559 31.700 0.005 0.000 0.784 33 V N -3.783 116.135 119.914 0.006 0.000 2.720 33 V HA -0.107 4.013 4.120 0.000 0.000 0.256 33 V C 1.048 177.146 176.094 0.006 0.000 1.082 33 V CA 1.058 63.361 62.300 0.005 0.000 1.101 33 V CB -1.419 30.407 31.823 0.004 0.000 0.693 33 V HN -0.048 nan 8.190 nan 0.000 0.479 34 L N 1.139 122.366 121.223 0.007 0.000 2.312 34 L HA 0.697 5.037 4.340 0.000 0.000 0.281 34 L C -0.133 176.744 176.870 0.011 0.000 1.070 34 L CA 0.115 54.960 54.840 0.008 0.000 0.805 34 L CB 1.310 43.373 42.059 0.007 0.000 1.174 34 L HN 0.304 nan 8.230 nan 0.000 0.434 35 D N 1.182 121.590 120.400 0.013 0.000 3.376 35 D HA 0.715 5.355 4.640 0.000 0.000 0.344 35 D C -1.793 174.518 176.300 0.018 0.000 1.428 35 D CA -0.285 53.727 54.000 0.019 0.000 0.949 35 D CB 1.595 42.409 40.800 0.024 0.000 1.451 35 D HN 0.496 nan 8.370 nan 0.000 0.578 36 A N -0.119 122.716 122.820 0.024 0.000 2.599 36 A HA 0.650 4.970 4.320 0.000 0.000 0.281 36 A C 0.162 177.755 177.584 0.015 0.000 1.137 36 A CA 0.272 52.320 52.037 0.017 0.000 0.767 36 A CB 0.889 19.900 19.000 0.018 0.000 1.266 36 A HN 0.620 nan 8.150 nan 0.000 0.420 37 A N 1.650 124.473 122.820 0.005 0.000 2.125 37 A HA -0.031 4.289 4.320 0.000 0.000 0.219 37 A C 1.507 179.075 177.584 -0.027 0.000 1.156 37 A CA 1.931 53.965 52.037 -0.006 0.000 0.671 37 A CB -0.271 18.724 19.000 -0.007 0.000 0.794 37 A HN 0.819 nan 8.150 nan 0.000 0.459 38 E N -0.243 119.944 120.200 -0.022 0.000 2.118 38 E HA -0.178 4.172 4.350 0.000 0.000 0.195 38 E C 2.225 178.788 176.600 -0.061 0.000 0.992 38 E CA 1.902 58.283 56.400 -0.032 0.000 0.804 38 E CB -0.559 29.130 29.700 -0.017 0.000 0.741 38 E HN 0.847 nan 8.360 nan 0.000 0.458 39 T N -3.265 111.250 114.554 -0.064 0.000 2.849 39 T HA -0.099 4.251 4.350 0.000 0.000 0.270 39 T C 1.806 176.293 174.700 -0.355 0.000 1.066 39 T CA 1.192 63.213 62.100 -0.132 0.000 1.130 39 T CB -0.325 68.541 68.868 -0.004 0.000 0.864 39 T HN 0.361 nan 8.240 nan 0.000 0.481 40 G N 0.744 109.381 108.800 -0.270 0.000 2.176 40 G HA2 -0.177 3.784 3.960 0.000 0.000 0.232 40 G HA3 -0.177 3.784 3.960 0.000 0.000 0.232 40 G C -0.050 174.677 174.900 -0.289 0.000 0.986 40 G CA 0.083 45.013 45.100 -0.285 0.000 0.643 40 G HN 0.773 nan 8.290 nan 0.000 0.522 41 H N 0.652 119.724 119.070 0.004 0.000 2.479 41 H HA 0.579 5.135 4.556 0.000 0.000 0.335 41 H C -0.034 175.295 175.328 0.001 0.000 1.142 41 H CA 0.213 56.264 56.048 0.004 0.000 1.234 41 H CB 1.214 30.980 29.762 0.005 0.000 1.503 41 H HN 0.080 nan 8.280 nan 0.000 0.510 42 T N 2.575 117.206 114.554 0.130 0.000 2.817 42 T HA -0.007 4.343 4.350 0.000 0.000 0.293 42 T C 0.873 175.608 174.700 0.058 0.000 0.964 42 T CA -0.659 61.480 62.100 0.065 0.000 1.085 42 T CB 0.314 69.206 68.868 0.041 0.000 0.921 42 T HN 0.399 nan 8.240 nan 0.000 0.502 43 N N 2.934 121.658 118.700 0.041 0.000 2.434 43 N HA -0.018 4.722 4.740 0.000 0.000 0.268 43 N C 0.645 176.166 175.510 0.018 0.000 1.256 43 N CA -0.091 52.976 53.050 0.029 0.000 0.914 43 N CB 0.583 39.083 38.487 0.021 0.000 1.088 43 N HN 0.232 nan 8.380 nan 0.000 0.478 44 K N 3.300 123.707 120.400 0.012 0.000 2.591 44 K HA 0.122 4.443 4.320 0.000 0.000 0.197 44 K C 0.378 176.979 176.600 0.003 0.000 1.026 44 K CA -0.324 55.966 56.287 0.005 0.000 1.127 44 K CB -0.970 31.529 32.500 -0.001 0.000 0.871 44 K HN 0.633 nan 8.250 nan 0.000 0.507 45 I N 1.597 122.170 120.570 0.004 0.000 2.815 45 I HA -0.159 4.011 4.170 0.000 0.000 0.291 45 I C 0.151 176.268 176.117 0.000 0.000 1.209 45 I CA 0.553 61.855 61.300 0.002 0.000 1.431 45 I CB 0.455 38.457 38.000 0.003 0.000 1.351 45 I HN 0.121 nan 8.210 nan 0.000 0.585 46 Q N 7.691 127.490 119.800 -0.001 0.000 2.445 46 Q HA 0.400 4.740 4.340 0.000 0.000 0.281 46 Q C -1.918 174.079 176.000 -0.004 0.000 1.101 46 Q CA -1.744 54.057 55.803 -0.003 0.000 0.833 46 Q CB 0.875 29.613 28.738 -0.001 0.000 1.416 46 Q HN 0.382 nan 8.270 nan 0.000 0.451 47 P HA -0.199 nan 4.420 nan 0.000 0.216 47 P C 0.429 177.722 177.300 -0.012 0.000 1.154 47 P CA 1.546 64.640 63.100 -0.009 0.000 0.865 47 P CB 0.379 32.073 31.700 -0.011 0.000 0.789 48 E N -0.452 119.741 120.200 -0.012 0.000 2.267 48 E HA -0.158 4.192 4.350 0.000 0.000 0.197 48 E C 1.579 178.170 176.600 -0.015 0.000 0.998 48 E CA 1.038 57.426 56.400 -0.019 0.000 0.830 48 E CB -0.596 29.095 29.700 -0.017 0.000 0.751 48 E HN 0.374 nan 8.360 nan 0.000 0.491 49 D N -0.807 119.588 120.400 -0.007 0.000 2.289 49 D HA -0.056 4.585 4.640 0.000 0.000 0.207 49 D C 1.802 178.101 176.300 -0.002 0.000 0.966 49 D CA 1.594 55.593 54.000 -0.002 0.000 0.868 49 D CB 0.135 40.936 40.800 0.000 0.000 0.943 49 D HN 0.334 nan 8.370 nan 0.000 0.514 50 T N -1.773 112.779 114.554 -0.004 0.000 2.985 50 T HA 0.261 4.611 4.350 0.000 0.000 0.254 50 T C 0.898 175.595 174.700 -0.005 0.000 1.021 50 T CA -0.357 61.741 62.100 -0.003 0.000 0.957 50 T CB 0.115 68.981 68.868 -0.003 0.000 1.047 50 T HN 0.202 nan 8.240 nan 0.000 0.511 51 I N -2.657 117.907 120.570 -0.010 0.000 3.191 51 I HA 0.651 4.821 4.170 0.000 0.000 0.313 51 I C -1.465 174.639 176.117 -0.022 0.000 1.193 51 I CA -1.441 59.852 61.300 -0.012 0.000 0.968 51 I CB 2.118 40.111 38.000 -0.012 0.000 1.262 51 I HN -0.251 nan 8.210 nan 0.000 0.456 52 E N 2.830 123.016 120.200 -0.023 0.000 1.996 52 E HA 0.271 4.621 4.350 0.000 0.000 0.280 52 E C -0.548 176.023 176.600 -0.049 0.000 1.092 52 E CA -0.424 55.950 56.400 -0.044 0.000 0.862 52 E CB 0.935 30.620 29.700 -0.024 0.000 1.066 52 E HN 0.719 nan 8.360 nan 0.000 0.396 53 T N 0.907 115.422 114.554 -0.065 0.000 2.902 53 T HA 0.493 4.843 4.350 0.000 0.000 0.280 53 T C 0.373 175.046 174.700 -0.046 0.000 0.992 53 T CA -1.042 61.031 62.100 -0.045 0.000 1.015 53 T CB 1.362 70.210 68.868 -0.033 0.000 1.044 53 T HN 0.459 nan 8.240 nan 0.000 0.520 54 R N -0.201 120.290 120.500 -0.014 0.000 2.700 54 R HA 0.556 4.896 4.340 0.000 0.000 0.253 54 R C -1.002 175.340 176.300 0.069 0.000 1.091 54 R CA -1.109 55.002 56.100 0.017 0.000 1.104 54 R CB 0.380 30.686 30.300 0.009 0.000 1.202 54 R HN 0.644 nan 8.270 nan 0.000 0.532 55 Y N 0.939 121.219 120.300 -0.033 0.000 2.336 55 Y HA 0.444 4.995 4.550 0.000 0.000 0.335 55 Y C -1.301 174.587 175.900 -0.019 0.000 1.046 55 Y CA -0.789 57.296 58.100 -0.025 0.000 1.198 55 Y CB 1.061 39.512 38.460 -0.016 0.000 1.182 55 Y HN 0.321 nan 8.280 nan 0.000 0.502 56 V N 6.766 126.427 119.914 -0.421 0.000 2.638 56 V HA 0.285 4.405 4.120 0.000 0.000 0.306 56 V C -0.791 175.012 176.094 -0.486 0.000 1.052 56 V CA -1.091 60.941 62.300 -0.446 0.000 0.885 56 V CB 1.871 33.581 31.823 -0.188 0.000 0.999 56 V HN 0.690 nan 8.190 nan 0.000 0.424 57 Q N 2.121 121.641 119.800 -0.467 0.000 2.337 57 Q HA 0.396 4.736 4.340 0.000 0.000 0.255 57 Q C -0.133 175.786 176.000 -0.134 0.000 0.997 57 Q CA -0.144 55.498 55.803 -0.268 0.000 0.925 57 Q CB 1.307 29.916 28.738 -0.215 0.000 1.212 57 Q HN 0.800 nan 8.270 nan 0.000 0.436 58 S N 1.018 116.670 115.700 -0.080 0.000 2.565 58 S HA 0.156 4.626 4.470 0.000 0.000 0.276 58 S C 0.403 174.980 174.600 -0.039 0.000 1.326 58 S CA -0.277 57.892 58.200 -0.052 0.000 1.045 58 S CB 0.936 64.117 63.200 -0.031 0.000 0.918 58 S HN 0.578 nan 8.310 nan 0.000 0.505 59 S N 1.474 117.153 115.700 -0.036 0.000 3.009 59 S HA 0.168 4.638 4.470 0.000 0.000 0.254 59 S C -0.398 174.186 174.600 -0.026 0.000 1.004 59 S CA -0.440 57.742 58.200 -0.029 0.000 1.119 59 S CB 0.452 63.632 63.200 -0.032 0.000 1.075 59 S HN 0.573 nan 8.310 nan 0.000 0.618 60 Q N 2.318 122.102 119.800 -0.026 0.000 2.259 60 Q HA 0.566 4.906 4.340 0.000 0.000 0.246 60 Q C 0.290 176.278 176.000 -0.021 0.000 0.920 60 Q CA -0.084 55.705 55.803 -0.023 0.000 0.895 60 Q CB 0.949 29.672 28.738 -0.023 0.000 1.220 60 Q HN 0.367 nan 8.270 nan 0.000 0.439 61 T N -1.981 112.561 114.554 -0.020 0.000 2.907 61 T HA 0.574 4.924 4.350 0.000 0.000 0.292 61 T C 0.111 174.799 174.700 -0.019 0.000 1.043 61 T CA -0.895 61.194 62.100 -0.019 0.000 1.003 61 T CB 0.620 69.475 68.868 -0.021 0.000 1.084 61 T HN 0.504 nan 8.240 nan 0.000 0.483 62 L N 1.021 122.233 121.223 -0.019 0.000 2.653 62 L HA 0.251 4.591 4.340 0.000 0.000 0.231 62 L C 1.158 178.017 176.870 -0.019 0.000 1.153 62 L CA -0.177 54.651 54.840 -0.020 0.000 0.933 62 L CB -0.434 41.612 42.059 -0.022 0.000 1.175 62 L HN 0.631 nan 8.230 nan 0.000 0.473 63 D N 1.007 121.396 120.400 -0.017 0.000 2.106 63 D HA -0.276 4.364 4.640 0.000 0.000 0.191 63 D C 1.920 178.214 176.300 -0.010 0.000 0.997 63 D CA 1.419 55.410 54.000 -0.016 0.000 0.834 63 D CB 0.086 40.875 40.800 -0.019 0.000 0.956 63 D HN 0.339 nan 8.370 nan 0.000 0.448 64 E N -0.646 119.550 120.200 -0.007 0.000 2.333 64 E HA -0.089 4.261 4.350 0.000 0.000 0.198 64 E C 1.362 177.973 176.600 0.019 0.000 1.007 64 E CA 0.475 56.878 56.400 0.006 0.000 0.845 64 E CB 0.012 29.715 29.700 0.004 0.000 0.766 64 E HN 0.295 nan 8.360 nan 0.000 0.507 65 M N 0.651 120.250 119.600 -0.001 0.000 2.494 65 M HA 0.051 4.531 4.480 0.000 0.000 0.232 65 M C 0.543 176.831 176.300 -0.020 0.000 1.137 65 M CA -0.231 55.059 55.300 -0.017 0.000 1.012 65 M CB 0.534 33.108 32.600 -0.042 0.000 1.567 65 M HN -0.036 nan 8.290 nan 0.000 0.486 66 S N -0.565 115.133 115.700 -0.004 0.000 2.593 66 S HA 0.161 4.631 4.470 0.000 0.000 0.269 66 S C 1.218 175.823 174.600 0.009 0.000 1.334 66 S CA -0.875 57.317 58.200 -0.013 0.000 1.015 66 S CB 1.428 64.618 63.200 -0.017 0.000 0.912 66 S HN 0.086 nan 8.310 nan 0.000 0.541 67 V N 1.530 121.425 119.914 -0.031 0.000 2.407 67 V HA -0.142 3.978 4.120 0.000 0.000 0.248 67 V C 2.793 178.867 176.094 -0.034 0.000 1.055 67 V CA 2.429 64.703 62.300 -0.043 0.000 1.049 67 V CB -1.226 30.478 31.823 -0.198 0.000 0.662 67 V HN 1.036 nan 8.190 nan 0.000 0.455 68 E N 0.156 120.329 120.200 -0.045 0.000 2.110 68 E HA -0.209 4.141 4.350 0.000 0.000 0.193 68 E C 2.392 178.973 176.600 -0.033 0.000 0.988 68 E CA 1.664 58.038 56.400 -0.043 0.000 0.804 68 E CB -0.366 29.320 29.700 -0.023 0.000 0.745 68 E HN 0.524 nan 8.360 nan 0.000 0.458 69 S N -1.219 114.483 115.700 0.003 0.000 2.371 69 S HA -0.106 4.364 4.470 0.000 0.000 0.224 69 S C 1.789 176.416 174.600 0.046 0.000 1.029 69 S CA 0.828 59.037 58.200 0.015 0.000 0.978 69 S CB -0.595 62.623 63.200 0.030 0.000 0.833 69 S HN 0.426 nan 8.310 nan 0.000 0.466 70 F N 2.157 122.056 119.950 -0.085 0.000 2.126 70 F HA 0.077 4.604 4.527 0.000 0.000 0.299 70 F C 1.648 177.359 175.800 -0.148 0.000 1.096 70 F CA 1.555 59.504 58.000 -0.085 0.000 1.255 70 F CB -0.248 38.727 39.000 -0.042 0.000 0.997 70 F HN 0.225 nan 8.300 nan 0.000 0.479 71 L N -1.028 120.053 121.223 -0.237 0.000 2.585 71 L HA 0.233 4.573 4.340 0.000 0.000 0.226 71 L C 1.882 178.570 176.870 -0.304 0.000 1.113 71 L CA 0.493 55.049 54.840 -0.473 0.000 0.876 71 L CB -0.639 41.062 42.059 -0.597 0.000 1.072 71 L HN 0.170 nan 8.230 nan 0.000 0.468 72 G N 0.884 109.570 108.800 -0.190 0.000 3.474 72 G HA2 0.180 4.140 3.960 0.000 0.000 0.269 72 G HA3 0.180 4.140 3.960 0.000 0.000 0.269 72 G C 0.279 175.102 174.900 -0.128 0.000 1.339 72 G CA -0.240 44.773 45.100 -0.145 0.000 1.258 72 G HN 0.176 nan 8.290 nan 0.000 0.560 73 R N -0.028 120.387 120.500 -0.142 0.000 2.480 73 R HA 0.393 4.733 4.340 0.000 0.000 0.306 73 R C -0.328 175.924 176.300 -0.080 0.000 0.958 73 R CA -0.427 55.608 56.100 -0.109 0.000 0.861 73 R CB 1.713 31.945 30.300 -0.113 0.000 1.171 73 R HN 0.105 nan 8.270 nan 0.000 0.445 74 S N 1.198 116.857 115.700 -0.068 0.000 2.498 74 S HA 0.365 4.835 4.470 0.000 0.000 0.281 74 S C -0.063 174.578 174.600 0.069 0.000 1.265 74 S CA -0.050 58.139 58.200 -0.018 0.000 1.071 74 S CB 0.380 63.543 63.200 -0.060 0.000 0.894 74 S HN 0.700 nan 8.310 nan 0.000 0.491 75 G N 2.071 110.954 108.800 0.140 0.000 2.533 75 G HA2 0.450 4.410 3.960 0.000 0.000 0.304 75 G HA3 0.450 4.410 3.960 0.000 0.000 0.304 75 G C -0.733 174.231 174.900 0.105 0.000 1.263 75 G CA -0.579 44.617 45.100 0.160 0.000 0.964 75 G HN 0.795 nan 8.290 nan 0.000 0.479 76 C N 1.696 120.963 119.300 -0.056 0.000 2.637 76 C HA 0.453 4.913 4.460 0.000 0.000 0.418 76 C C 1.664 176.483 174.990 -0.286 0.000 1.319 76 C CA -0.144 58.565 59.018 -0.516 0.000 1.949 76 C CB -1.405 26.021 27.740 -0.523 0.000 2.639 76 C HN 0.616 nan 8.230 nan 0.000 0.594 77 I N 1.234 121.620 120.570 -0.307 0.000 4.439 77 I HA 0.460 4.631 4.170 0.000 0.000 0.331 77 I C -0.097 175.912 176.117 -0.181 0.000 1.345 77 I CA 0.025 61.229 61.300 -0.160 0.000 1.193 77 I CB -0.216 37.746 38.000 -0.064 0.000 1.221 77 I HN 0.721 nan 8.210 nan 0.000 0.429 78 H N 1.090 119.862 119.070 -0.496 0.000 3.121 78 H HA 0.450 5.006 4.556 0.000 0.000 0.337 78 H C -1.826 173.163 175.328 -0.564 0.000 1.198 78 H CA -0.555 55.075 56.048 -0.696 0.000 1.274 78 H CB 1.750 30.705 29.762 -1.345 0.000 1.954 78 H HN 0.187 nan 8.280 nan 0.000 0.531 79 E N 2.881 122.402 120.200 -1.133 0.000 2.267 79 E HA 0.286 4.636 4.350 0.000 0.000 0.248 79 E C -1.029 175.005 176.600 -0.942 0.000 0.899 79 E CA -0.709 55.225 56.400 -0.776 0.000 0.764 79 E CB 1.800 31.224 29.700 -0.460 0.000 1.227 79 E HN 0.379 nan 8.360 nan 0.000 0.421 80 S N 2.548 117.838 115.700 -0.683 0.000 2.489 80 S HA 0.357 4.827 4.470 0.000 0.000 0.277 80 S C -0.289 174.217 174.600 -0.158 0.000 1.230 80 S CA -0.519 57.484 58.200 -0.327 0.000 1.053 80 S CB 0.565 63.767 63.200 0.004 0.000 0.955 80 S HN 0.251 nan 8.310 nan 0.000 0.488 81 V N 6.768 126.616 119.914 -0.111 0.000 2.495 81 V HA 0.522 4.642 4.120 0.000 0.000 0.298 81 V C -0.409 175.664 176.094 -0.035 0.000 1.031 81 V CA -0.682 61.577 62.300 -0.069 0.000 0.871 81 V CB 1.534 33.309 31.823 -0.080 0.000 0.988 81 V HN 0.813 nan 8.190 nan 0.000 0.432 82 L N 3.876 125.086 121.223 -0.021 0.000 2.442 82 L HA 0.494 4.834 4.340 0.000 0.000 0.261 82 L C -1.079 175.779 176.870 -0.019 0.000 1.000 82 L CA -0.246 54.577 54.840 -0.028 0.000 0.882 82 L CB 1.640 43.688 42.059 -0.018 0.000 1.207 82 L HN 0.585 nan 8.230 nan 0.000 0.443 83 D N 4.196 124.580 120.400 -0.027 0.000 2.454 83 D HA 0.259 4.899 4.640 0.000 0.000 0.225 83 D C -0.124 176.176 176.300 -0.000 0.000 1.081 83 D CA -0.413 53.582 54.000 -0.007 0.000 0.864 83 D CB 1.107 41.900 40.800 -0.012 0.000 1.040 83 D HN 0.119 nan 8.370 nan 0.000 0.517 84 I N 5.292 125.880 120.570 0.030 0.000 2.406 84 I HA 0.010 4.180 4.170 0.000 0.000 0.293 84 I C 1.300 177.457 176.117 0.066 0.000 1.101 84 I CA 0.063 61.401 61.300 0.063 0.000 1.334 84 I CB 0.605 38.700 38.000 0.159 0.000 1.421 84 I HN 0.263 nan 8.210 nan 0.000 0.513 85 V N 5.759 125.703 119.914 0.049 0.000 2.735 85 V HA 0.007 4.127 4.120 0.000 0.000 0.234 85 V C 1.140 177.266 176.094 0.054 0.000 1.121 85 V CA 1.214 63.540 62.300 0.044 0.000 1.160 85 V CB -0.046 31.792 31.823 0.024 0.000 0.908 85 V HN 0.825 nan 8.190 nan 0.000 0.495 86 D N -2.525 117.907 120.400 0.053 0.000 2.516 86 D HA 0.106 4.746 4.640 0.000 0.000 0.241 86 D C 0.115 176.457 176.300 0.070 0.000 1.246 86 D CA -0.031 54.003 54.000 0.056 0.000 0.808 86 D CB -0.063 40.761 40.800 0.040 0.000 1.147 86 D HN 0.333 nan 8.370 nan 0.000 0.527 87 N N 0.266 119.013 118.700 0.079 0.000 2.607 87 N HA 0.074 4.814 4.740 0.000 0.000 0.271 87 N C -0.629 174.956 175.510 0.125 0.000 1.142 87 N CA -0.504 52.603 53.050 0.096 0.000 0.810 87 N CB 0.481 39.007 38.487 0.065 0.000 1.306 87 N HN -0.091 nan 8.380 nan 0.000 0.536 88 Y N 3.991 124.315 120.300 0.040 0.000 2.128 88 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 88 Y C 1.494 177.443 175.900 0.081 0.000 1.154 88 Y CA 2.249 60.378 58.100 0.048 0.000 1.149 88 Y CB -0.010 38.471 38.460 0.036 0.000 0.976 88 Y HN 0.629 nan 8.280 nan 0.000 0.505 89 N N -0.379 118.436 118.700 0.192 0.000 2.149 89 N HA -0.191 4.549 4.740 0.000 0.000 0.188 89 N C 1.019 176.642 175.510 0.188 0.000 1.019 89 N CA 1.325 54.472 53.050 0.161 0.000 0.857 89 N CB -0.101 38.486 38.487 0.167 0.000 0.997 89 N HN 0.375 nan 8.380 nan 0.000 0.426 90 D N 0.303 120.769 120.400 0.111 0.000 2.240 90 D HA -0.035 4.605 4.640 0.000 0.000 0.206 90 D C 1.315 177.542 176.300 -0.121 0.000 0.963 90 D CA 0.864 54.895 54.000 0.053 0.000 0.863 90 D CB -0.030 40.784 40.800 0.024 0.000 0.973 90 D HN 0.268 nan 8.370 nan 0.000 0.501 91 Q N 0.008 119.744 119.800 -0.107 0.000 2.360 91 Q HA 0.077 4.417 4.340 0.000 0.000 0.202 91 Q C 1.278 177.151 176.000 -0.212 0.000 0.915 91 Q CA 0.119 55.826 55.803 -0.159 0.000 0.943 91 Q CB 0.471 29.158 28.738 -0.085 0.000 1.064 91 Q HN 0.117 nan 8.270 nan 0.000 0.511 92 S N -0.137 115.405 115.700 -0.264 0.000 2.634 92 S HA 0.212 4.682 4.470 0.000 0.000 0.221 92 S C 0.041 174.620 174.600 -0.036 0.000 0.952 92 S CA -0.603 57.396 58.200 -0.336 0.000 0.930 92 S CB -0.366 62.335 63.200 -0.832 0.000 0.780 92 S HN 0.346 nan 8.310 nan 0.000 0.498 93 F N -1.873 117.999 119.950 -0.129 0.000 2.693 93 F HA 0.839 5.366 4.527 0.000 0.000 0.309 93 F C -0.850 174.991 175.800 0.068 0.000 1.129 93 F CA -0.623 57.364 58.000 -0.021 0.000 0.948 93 F CB 1.274 40.303 39.000 0.048 0.000 1.315 93 F HN -0.014 nan 8.300 nan 0.000 0.447 94 T N 0.524 115.187 114.554 0.181 0.000 2.665 94 T HA 0.645 4.995 4.350 0.000 0.000 0.303 94 T C -2.236 172.616 174.700 0.253 0.000 1.334 94 T CA -0.588 61.546 62.100 0.057 0.000 1.011 94 T CB 1.763 70.647 68.868 0.027 0.000 1.573 94 T HN 1.195 nan 8.240 nan 0.000 0.492 95 K N 0.216 120.735 120.400 0.198 0.000 2.532 95 K HA 0.654 4.974 4.320 0.000 0.000 0.265 95 K C -2.248 174.515 176.600 0.271 0.000 0.948 95 K CA -1.035 55.387 56.287 0.226 0.000 0.842 95 K CB 1.942 34.537 32.500 0.158 0.000 1.392 95 K HN 0.572 nan 8.250 nan 0.000 0.436 96 W N 2.674 123.979 121.300 0.009 0.000 3.097 96 W HA 0.382 5.042 4.660 0.000 0.000 0.335 96 W C -1.568 174.898 176.519 -0.088 0.000 1.114 96 W CA -0.809 56.489 57.345 -0.080 0.000 1.231 96 W CB 1.613 30.904 29.460 -0.281 0.000 1.388 96 W HN 0.725 nan 8.180 nan 0.000 0.485 97 N N 6.182 124.557 118.700 -0.541 0.000 2.402 97 N HA 0.188 4.928 4.740 0.000 0.000 0.252 97 N C 0.016 174.759 175.510 -1.279 0.000 1.118 97 N CA -0.200 52.480 53.050 -0.615 0.000 0.945 97 N CB 0.445 38.738 38.487 -0.324 0.000 1.147 97 N HN 0.438 nan 8.380 nan 0.000 0.495 98 I N 3.139 123.003 120.570 -1.176 0.000 2.775 98 I HA -0.114 4.056 4.170 0.000 0.000 0.290 98 I C 0.224 175.833 176.117 -0.846 0.000 1.203 98 I CA 0.411 60.868 61.300 -1.405 0.000 1.433 98 I CB 0.047 37.650 38.000 -0.662 0.000 1.354 98 I HN 0.700 nan 8.210 nan 0.000 0.579 99 N N 4.410 122.677 118.700 -0.723 0.000 3.322 99 N HA 0.289 5.029 4.740 0.000 0.000 0.233 99 N C -1.110 174.280 175.510 -0.199 0.000 1.399 99 N CA -0.881 51.961 53.050 -0.347 0.000 0.894 99 N CB 0.739 39.054 38.487 -0.287 0.000 1.440 99 N HN 0.419 nan 8.380 nan 0.000 0.503 100 L N 0.258 121.311 121.223 -0.284 0.000 3.017 100 L HA 0.333 4.673 4.340 0.000 0.000 0.255 100 L C 0.659 177.363 176.870 -0.277 0.000 1.247 100 L CA -0.178 54.486 54.840 -0.293 0.000 1.038 100 L CB -0.035 41.727 42.059 -0.494 0.000 1.380 100 L HN 0.595 nan 8.230 nan 0.000 0.548 101 Q N -0.489 119.145 119.800 -0.276 0.000 2.281 101 Q HA 0.072 4.412 4.340 0.000 0.000 0.215 101 Q C 0.937 176.789 176.000 -0.246 0.000 0.867 101 Q CA 0.222 55.821 55.803 -0.339 0.000 0.940 101 Q CB 0.860 29.311 28.738 -0.478 0.000 1.111 101 Q HN 0.553 nan 8.270 nan 0.000 0.513 102 E N 0.064 120.200 120.200 -0.107 0.000 2.371 102 E HA 0.060 4.410 4.350 0.000 0.000 0.194 102 E C 0.115 176.672 176.600 -0.070 0.000 1.012 102 E CA 0.470 56.842 56.400 -0.047 0.000 0.860 102 E CB 0.463 30.206 29.700 0.072 0.000 0.811 102 E HN 0.133 nan 8.360 nan 0.000 0.502 103 M N -0.244 119.301 119.600 -0.092 0.000 2.125 103 M HA 0.342 4.822 4.480 0.000 0.000 0.321 103 M C 0.572 176.839 176.300 -0.054 0.000 0.983 103 M CA -0.451 54.807 55.300 -0.069 0.000 0.934 103 M CB 1.254 33.806 32.600 -0.080 0.000 1.542 103 M HN -0.088 nan 8.290 nan 0.000 0.424 104 A N 3.194 126.023 122.820 0.015 0.000 1.917 104 A HA -0.196 4.124 4.320 0.000 0.000 0.219 104 A C 1.893 179.553 177.584 0.127 0.000 1.182 104 A CA 1.737 53.857 52.037 0.138 0.000 0.633 104 A CB -0.380 18.765 19.000 0.242 0.000 0.819 104 A HN 0.883 nan 8.150 nan 0.000 0.448 105 Q N -0.714 119.124 119.800 0.065 0.000 2.014 105 Q HA -0.233 4.107 4.340 0.000 0.000 0.207 105 Q C 2.186 178.211 176.000 0.041 0.000 0.993 105 Q CA 2.121 57.952 55.803 0.047 0.000 0.850 105 Q CB -0.499 28.249 28.738 0.016 0.000 0.916 105 Q HN 0.963 nan 8.270 nan 0.000 0.417 106 I N -1.990 118.605 120.570 0.042 0.000 2.716 106 I HA -0.085 4.085 4.170 0.000 0.000 0.259 106 I C 2.410 178.645 176.117 0.197 0.000 1.172 106 I CA 0.948 62.307 61.300 0.098 0.000 1.478 106 I CB -0.245 37.846 38.000 0.153 0.000 1.104 106 I HN -0.026 nan 8.210 nan 0.000 0.439 107 R N 1.560 122.109 120.500 0.081 0.000 2.083 107 R HA -0.191 4.149 4.340 0.000 0.000 0.237 107 R C 2.639 179.033 176.300 0.156 0.000 1.137 107 R CA 1.804 57.915 56.100 0.018 0.000 0.951 107 R CB -0.402 29.731 30.300 -0.278 0.000 0.851 107 R HN 0.377 nan 8.270 nan 0.000 0.434 108 R N 0.497 121.137 120.500 0.234 0.000 2.105 108 R HA -0.132 4.208 4.340 0.000 0.000 0.239 108 R C 1.987 178.424 176.300 0.228 0.000 1.135 108 R CA 1.862 58.148 56.100 0.311 0.000 0.967 108 R CB 0.023 30.486 30.300 0.271 0.000 0.861 108 R HN 0.246 nan 8.270 nan 0.000 0.442 109 K N -0.544 119.942 120.400 0.142 0.000 2.001 109 K HA -0.133 4.187 4.320 0.000 0.000 0.208 109 K C 2.021 178.726 176.600 0.175 0.000 1.048 109 K CA 1.512 57.839 56.287 0.067 0.000 0.932 109 K CB -0.278 32.001 32.500 -0.369 0.000 0.715 109 K HN 0.139 nan 8.250 nan 0.000 0.437 110 F N 2.050 122.104 119.950 0.173 0.000 2.171 110 F HA -0.124 4.403 4.527 0.000 0.000 0.300 110 F C 1.837 177.849 175.800 0.354 0.000 1.090 110 F CA 1.249 59.414 58.000 0.276 0.000 1.293 110 F CB -0.168 38.910 39.000 0.130 0.000 1.013 110 F HN 0.076 nan 8.300 nan 0.000 0.486 111 E N -0.316 120.135 120.200 0.419 0.000 2.461 111 E HA -0.076 4.274 4.350 0.000 0.000 0.196 111 E C 1.490 178.317 176.600 0.377 0.000 1.129 111 E CA 0.058 56.707 56.400 0.415 0.000 0.902 111 E CB -0.326 29.583 29.700 0.348 0.000 0.963 111 E HN 0.495 nan 8.360 nan 0.000 0.503 112 M N -0.006 119.676 119.600 0.137 0.000 2.431 112 M HA 0.154 4.634 4.480 0.000 0.000 0.237 112 M C -0.636 175.260 176.300 -0.675 0.000 1.130 112 M CA 0.394 55.524 55.300 -0.284 0.000 1.002 112 M CB 0.453 32.785 32.600 -0.446 0.000 1.524 112 M HN -0.036 nan 8.290 nan 0.000 0.482 113 F N -2.274 117.845 119.950 0.282 0.000 2.603 113 F HA 0.330 4.857 4.527 0.000 0.000 0.317 113 F C 1.176 177.163 175.800 0.311 0.000 1.066 113 F CA -0.866 57.289 58.000 0.259 0.000 0.941 113 F CB 1.175 40.340 39.000 0.276 0.000 1.291 113 F HN -0.309 nan 8.300 nan 0.000 0.472 114 T N -0.697 114.073 114.554 0.361 0.000 2.939 114 T HA 0.049 4.399 4.350 0.000 0.000 0.254 114 T C -0.619 174.045 174.700 -0.061 0.000 1.041 114 T CA 1.237 63.386 62.100 0.081 0.000 1.142 114 T CB -0.129 68.554 68.868 -0.308 0.000 0.874 114 T HN 0.318 nan 8.240 nan 0.000 0.452 115 Y N -0.073 120.529 120.300 0.502 0.000 2.545 115 Y HA 0.717 5.267 4.550 0.000 0.000 0.348 115 Y C -0.255 176.019 175.900 0.624 0.000 1.002 115 Y CA -1.829 56.530 58.100 0.432 0.000 1.039 115 Y CB 1.748 40.315 38.460 0.180 0.000 1.271 115 Y HN 0.075 nan 8.280 nan 0.000 0.467 116 A N 2.240 125.506 122.820 0.744 0.000 2.547 116 A HA 0.826 5.146 4.320 0.000 0.000 0.297 116 A C -1.610 176.303 177.584 0.549 0.000 1.056 116 A CA -0.877 51.573 52.037 0.687 0.000 0.688 116 A CB 2.030 21.484 19.000 0.757 0.000 1.282 116 A HN 0.778 nan 8.150 nan 0.000 0.400 117 R N 1.307 122.031 120.500 0.374 0.000 2.513 117 R HA 0.785 5.125 4.340 0.000 0.000 0.301 117 R C -1.608 174.741 176.300 0.083 0.000 0.968 117 R CA -0.450 55.555 56.100 -0.158 0.000 0.872 117 R CB 1.009 31.106 30.300 -0.339 0.000 1.177 117 R HN 1.115 nan 8.270 nan 0.000 0.444 118 F N -0.307 119.736 119.950 0.155 0.000 2.773 118 F HA 0.485 5.012 4.527 0.000 0.000 0.314 118 F C -1.534 174.463 175.800 0.329 0.000 1.160 118 F CA -1.344 56.792 58.000 0.227 0.000 0.920 118 F CB 0.900 40.071 39.000 0.286 0.000 1.323 118 F HN 0.222 nan 8.300 nan 0.000 0.457 119 D N 0.708 121.398 120.400 0.485 0.000 2.277 119 D HA 0.595 5.235 4.640 0.000 0.000 0.250 119 D C -0.948 175.588 176.300 0.393 0.000 1.032 119 D CA -0.253 53.966 54.000 0.365 0.000 0.947 119 D CB 2.072 43.040 40.800 0.280 0.000 1.159 119 D HN 0.571 nan 8.370 nan 0.000 0.460 120 S N 0.112 115.979 115.700 0.279 0.000 2.503 120 S HA 0.324 4.794 4.470 0.000 0.000 0.301 120 S C -0.467 174.099 174.600 -0.057 0.000 1.087 120 S CA -0.818 57.460 58.200 0.130 0.000 1.042 120 S CB 2.145 65.534 63.200 0.315 0.000 1.043 120 S HN 0.395 nan 8.310 nan 0.000 0.489 121 E N 2.277 122.331 120.200 -0.244 0.000 2.165 121 E HA 0.463 4.813 4.350 0.000 0.000 0.266 121 E C -1.516 174.890 176.600 -0.323 0.000 0.889 121 E CA -0.587 55.672 56.400 -0.235 0.000 0.756 121 E CB 0.691 30.272 29.700 -0.198 0.000 1.131 121 E HN 0.383 nan 8.360 nan 0.000 0.411 122 I N 3.384 123.678 120.570 -0.460 0.000 2.354 122 I HA 0.240 4.410 4.170 0.000 0.000 0.292 122 I C -0.347 175.463 176.117 -0.512 0.000 0.989 122 I CA -0.082 60.905 61.300 -0.521 0.000 1.188 122 I CB 2.114 39.632 38.000 -0.804 0.000 1.342 122 I HN 0.397 nan 8.210 nan 0.000 0.457 123 T N 7.157 121.554 114.554 -0.262 0.000 2.848 123 T HA 0.632 4.982 4.350 0.000 0.000 0.285 123 T C -0.322 174.306 174.700 -0.122 0.000 0.995 123 T CA -0.636 61.354 62.100 -0.183 0.000 0.970 123 T CB 1.248 70.029 68.868 -0.145 0.000 0.976 123 T HN 0.317 nan 8.240 nan 0.000 0.441 124 M N 2.548 122.053 119.600 -0.160 0.000 2.364 124 M HA 0.557 5.037 4.480 0.000 0.000 0.334 124 M C -0.898 175.257 176.300 -0.242 0.000 1.107 124 M CA -0.965 54.212 55.300 -0.204 0.000 0.988 124 M CB 2.214 34.595 32.600 -0.364 0.000 1.673 124 M HN 0.241 nan 8.290 nan 0.000 0.441 125 V N 4.282 124.060 119.914 -0.226 0.000 2.289 125 V HA 0.375 4.495 4.120 0.000 0.000 0.272 125 V C -2.438 173.550 176.094 -0.177 0.000 1.026 125 V CA -1.450 60.660 62.300 -0.317 0.000 0.807 125 V CB 0.744 32.333 31.823 -0.390 0.000 1.044 125 V HN 0.619 nan 8.190 nan 0.000 0.443 126 P HA 0.474 nan 4.420 nan 0.000 0.288 126 P C -0.694 176.595 177.300 -0.020 0.000 1.267 126 P CA -0.344 62.640 63.100 -0.194 0.000 0.815 126 P CB 1.413 32.823 31.700 -0.483 0.000 0.989 127 S N 0.891 116.622 115.700 0.053 0.000 2.672 127 S HA 0.501 4.971 4.470 0.000 0.000 0.291 127 S C -0.544 174.123 174.600 0.111 0.000 1.145 127 S CA -0.813 57.455 58.200 0.113 0.000 1.013 127 S CB 0.708 63.954 63.200 0.076 0.000 1.017 127 S HN 0.121 nan 8.310 nan 0.000 0.487 128 V N 2.482 122.481 119.914 0.142 0.000 2.364 128 V HA 0.690 4.810 4.120 0.000 0.000 0.272 128 V C 0.540 176.670 176.094 0.060 0.000 1.036 128 V CA -0.587 61.773 62.300 0.100 0.000 0.880 128 V CB 0.660 32.535 31.823 0.087 0.000 0.991 128 V HN 1.104 nan 8.190 nan 0.000 0.460 129 A N 4.373 127.221 122.820 0.046 0.000 2.276 129 A HA 0.741 5.061 4.320 0.000 0.000 0.300 129 A C 0.648 178.247 177.584 0.024 0.000 1.235 129 A CA -0.224 51.831 52.037 0.030 0.000 0.867 129 A CB 0.588 19.601 19.000 0.022 0.000 1.137 129 A HN 1.254 nan 8.150 nan 0.000 0.527 130 A N 3.377 126.202 122.820 0.009 0.000 2.671 130 A HA 0.325 4.645 4.320 0.000 0.000 0.306 130 A C 1.051 178.624 177.584 -0.018 0.000 1.473 130 A CA -0.306 51.729 52.037 -0.003 0.000 1.155 130 A CB -0.333 18.648 19.000 -0.031 0.000 1.123 130 A HN 0.913 nan 8.150 nan 0.000 0.545 131 K N 0.672 121.076 120.400 0.007 0.000 2.097 131 K HA -0.099 4.221 4.320 0.000 0.000 0.205 131 K C 0.151 176.742 176.600 -0.015 0.000 1.050 131 K CA 1.541 57.831 56.287 0.005 0.000 0.938 131 K CB 0.168 32.686 32.500 0.029 0.000 0.718 131 K HN 0.577 nan 8.250 nan 0.000 0.442 132 D N -1.741 118.648 120.400 -0.019 0.000 2.395 132 D HA 0.135 4.775 4.640 0.000 0.000 0.213 132 D C 0.918 177.028 176.300 -0.316 0.000 1.110 132 D CA 0.578 54.539 54.000 -0.065 0.000 0.835 132 D CB 1.317 42.191 40.800 0.125 0.000 0.965 132 D HN 0.356 nan 8.370 nan 0.000 0.505 133 G N 0.007 108.628 108.800 -0.299 0.000 2.376 133 G HA2 -0.192 3.768 3.960 0.000 0.000 0.208 133 G HA3 -0.192 3.768 3.960 0.000 0.000 0.208 133 G C 0.177 174.774 174.900 -0.505 0.000 1.032 133 G CA -0.494 44.330 45.100 -0.459 0.000 0.641 133 G HN 0.475 nan 8.290 nan 0.000 0.503 134 H N -0.535 118.362 119.070 -0.287 0.000 2.731 134 H HA 0.695 5.251 4.556 0.000 0.000 0.368 134 H C 1.265 176.601 175.328 0.013 0.000 1.168 134 H CA -0.348 55.657 56.048 -0.072 0.000 1.181 134 H CB 1.743 31.556 29.762 0.086 0.000 1.743 134 H HN 0.276 nan 8.280 nan 0.000 0.547 135 I N -1.607 119.063 120.570 0.168 0.000 4.288 135 I HA 0.476 4.646 4.170 0.000 0.000 0.331 135 I C 1.120 177.270 176.117 0.055 0.000 1.322 135 I CA 0.209 61.547 61.300 0.062 0.000 1.149 135 I CB 0.466 38.423 38.000 -0.070 0.000 1.112 135 I HN 0.819 nan 8.210 nan 0.000 0.403 136 G N 2.586 111.436 108.800 0.084 0.000 2.596 136 G HA2 -0.364 3.596 3.960 0.000 0.000 0.295 136 G HA3 -0.364 3.596 3.960 0.000 0.000 0.295 136 G C -0.160 174.821 174.900 0.134 0.000 1.240 136 G CA 0.658 45.803 45.100 0.075 0.000 0.985 136 G HN 0.780 nan 8.290 nan 0.000 0.555 137 H N 0.543 119.629 119.070 0.026 0.000 2.691 137 H HA 0.494 5.050 4.556 0.000 0.000 0.281 137 H C -0.227 175.131 175.328 0.051 0.000 1.121 137 H CA -1.054 55.028 56.048 0.056 0.000 1.254 137 H CB 0.009 29.785 29.762 0.024 0.000 1.390 137 H HN 0.294 nan 8.280 nan 0.000 0.491 138 I N 6.333 126.841 120.570 -0.103 0.000 2.342 138 I HA 0.117 4.287 4.170 0.000 0.000 0.291 138 I C -0.001 175.969 176.117 -0.244 0.000 1.010 138 I CA -0.513 60.718 61.300 -0.115 0.000 1.308 138 I CB 1.355 39.372 38.000 0.028 0.000 1.400 138 I HN 0.316 nan 8.210 nan 0.000 0.488 139 V N 7.267 127.071 119.914 -0.184 0.000 2.531 139 V HA 0.476 4.596 4.120 0.000 0.000 0.301 139 V C 0.144 176.265 176.094 0.044 0.000 1.034 139 V CA -0.666 61.564 62.300 -0.116 0.000 0.865 139 V CB 2.081 33.816 31.823 -0.146 0.000 0.995 139 V HN 0.575 nan 8.190 nan 0.000 0.424 140 M N 3.911 123.609 119.600 0.163 0.000 2.537 140 M HA 0.568 5.048 4.480 0.000 0.000 0.324 140 M C -0.528 175.670 176.300 -0.169 0.000 1.187 140 M CA -0.420 54.875 55.300 -0.007 0.000 0.993 140 M CB 1.704 34.330 32.600 0.043 0.000 1.666 140 M HN 0.769 nan 8.290 nan 0.000 0.461 141 Q N 1.805 121.315 119.800 -0.484 0.000 2.292 141 Q HA 0.450 4.791 4.340 0.000 0.000 0.270 141 Q C -2.213 173.446 176.000 -0.568 0.000 1.024 141 Q CA -0.374 55.056 55.803 -0.621 0.000 0.768 141 Q CB 1.603 29.997 28.738 -0.574 0.000 1.250 141 Q HN 0.634 nan 8.270 nan 0.000 0.447 142 Y N 3.387 123.624 120.300 -0.105 0.000 2.356 142 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 142 Y C -0.092 175.822 175.900 0.023 0.000 0.958 142 Y CA -0.660 57.472 58.100 0.052 0.000 1.196 142 Y CB 1.567 40.088 38.460 0.102 0.000 1.137 142 Y HN 0.577 nan 8.280 nan 0.000 0.485 143 M N 4.449 124.182 119.600 0.221 0.000 2.294 143 M HA 0.412 4.892 4.480 0.000 0.000 0.335 143 M C -1.792 174.600 176.300 0.154 0.000 1.079 143 M CA -0.981 54.396 55.300 0.129 0.000 0.982 143 M CB 1.189 33.838 32.600 0.081 0.000 1.651 143 M HN 0.676 nan 8.290 nan 0.000 0.437 144 Y N 5.260 125.548 120.300 -0.021 0.000 2.350 144 Y HA 0.517 5.067 4.550 0.000 0.000 0.340 144 Y C -1.455 174.405 175.900 -0.068 0.000 1.006 144 Y CA -0.758 57.325 58.100 -0.028 0.000 1.166 144 Y CB 0.840 39.276 38.460 -0.041 0.000 1.168 144 Y HN 0.436 nan 8.280 nan 0.000 0.502 145 V N 10.213 129.840 119.914 -0.478 0.000 2.293 145 V HA 0.320 4.440 4.120 0.000 0.000 0.275 145 V C -2.189 173.463 176.094 -0.737 0.000 1.021 145 V CA -2.029 59.951 62.300 -0.533 0.000 0.815 145 V CB 0.764 32.396 31.823 -0.319 0.000 1.025 145 V HN 0.711 nan 8.190 nan 0.000 0.448 146 P HA 0.184 nan 4.420 nan 0.000 0.269 146 P C -2.558 174.552 177.300 -0.316 0.000 1.215 146 P CA -1.424 61.313 63.100 -0.607 0.000 0.780 146 P CB -0.251 31.201 31.700 -0.413 0.000 0.898 147 P HA -0.026 nan 4.420 nan 0.000 0.260 147 P C 0.966 178.184 177.300 -0.137 0.000 1.185 147 P CA 1.309 64.317 63.100 -0.154 0.000 0.763 147 P CB -0.182 31.447 31.700 -0.118 0.000 0.776 148 G N 2.198 110.922 108.800 -0.128 0.000 2.376 148 G HA2 -0.128 3.832 3.960 0.000 0.000 0.208 148 G HA3 -0.128 3.832 3.960 0.000 0.000 0.208 148 G C 0.361 175.193 174.900 -0.113 0.000 1.032 148 G CA 0.019 45.056 45.100 -0.105 0.000 0.641 148 G HN 0.835 nan 8.290 nan 0.000 0.503 149 A N 2.308 125.037 122.820 -0.152 0.000 2.425 149 A HA 0.608 4.928 4.320 0.000 0.000 0.242 149 A C -1.364 176.120 177.584 -0.166 0.000 1.077 149 A CA -0.096 51.842 52.037 -0.164 0.000 0.781 149 A CB -0.148 18.721 19.000 -0.218 0.000 1.020 149 A HN 0.388 nan 8.150 nan 0.000 0.494 150 P HA 0.186 nan 4.420 nan 0.000 0.271 150 P C -0.734 176.423 177.300 -0.239 0.000 1.226 150 P CA 0.429 63.433 63.100 -0.159 0.000 0.765 150 P CB 0.302 31.926 31.700 -0.126 0.000 0.835 151 I N 6.323 126.780 120.570 -0.188 0.000 2.371 151 I HA 0.166 4.336 4.170 0.000 0.000 0.290 151 I C -1.546 174.430 176.117 -0.236 0.000 1.028 151 I CA -2.326 58.844 61.300 -0.217 0.000 1.345 151 I CB 0.914 38.840 38.000 -0.123 0.000 1.407 151 I HN 0.187 nan 8.210 nan 0.000 0.501 152 P HA 0.025 nan 4.420 nan 0.000 0.268 152 P C 0.385 177.617 177.300 -0.113 0.000 1.204 152 P CA -0.013 62.828 63.100 -0.431 0.000 0.768 152 P CB 0.624 31.686 31.700 -1.064 0.000 0.842 153 T N -2.015 112.518 114.554 -0.034 0.000 3.044 153 T HA 0.196 4.546 4.350 0.000 0.000 0.260 153 T C 0.583 175.381 174.700 0.163 0.000 1.019 153 T CA 0.111 62.289 62.100 0.130 0.000 0.921 153 T CB -0.320 68.610 68.868 0.103 0.000 1.053 153 T HN 0.626 nan 8.240 nan 0.000 0.533 154 T N -0.635 113.842 114.554 -0.128 0.000 2.853 154 T HA 0.444 4.794 4.350 0.000 0.000 0.311 154 T C 0.675 175.058 174.700 -0.530 0.000 1.307 154 T CA -1.041 60.928 62.100 -0.218 0.000 1.019 154 T CB 2.076 70.954 68.868 0.017 0.000 1.264 154 T HN 0.172 nan 8.240 nan 0.000 0.497 155 R N 0.299 120.485 120.500 -0.523 0.000 2.341 155 R HA 0.033 4.373 4.340 0.000 0.000 0.213 155 R C 0.092 176.245 176.300 -0.245 0.000 1.082 155 R CA 1.339 57.169 56.100 -0.449 0.000 1.017 155 R CB -0.300 29.885 30.300 -0.192 0.000 0.860 155 R HN 0.558 nan 8.270 nan 0.000 0.473 156 D N 0.533 120.920 120.400 -0.023 0.000 2.513 156 D HA 0.041 4.681 4.640 0.000 0.000 0.222 156 D C -0.582 175.845 176.300 0.213 0.000 1.210 156 D CA -0.209 53.836 54.000 0.074 0.000 0.825 156 D CB 0.069 40.898 40.800 0.049 0.000 1.037 156 D HN 0.248 nan 8.370 nan 0.000 0.506 157 D N 0.865 121.434 120.400 0.282 0.000 2.515 157 D HA -0.154 4.486 4.640 0.000 0.000 0.232 157 D C 1.368 177.801 176.300 0.222 0.000 1.157 157 D CA 0.118 54.234 54.000 0.194 0.000 0.871 157 D CB 0.926 41.709 40.800 -0.028 0.000 1.200 157 D HN 0.165 nan 8.370 nan 0.000 0.466 158 Y N 2.423 122.738 120.300 0.025 0.000 2.333 158 Y HA -0.023 4.527 4.550 0.000 0.000 0.290 158 Y C 1.845 177.740 175.900 -0.008 0.000 1.144 158 Y CA 1.022 59.138 58.100 0.027 0.000 1.228 158 Y CB -0.825 37.636 38.460 0.001 0.000 0.985 158 Y HN 0.327 nan 8.280 nan 0.000 0.542 159 A N 0.332 122.645 122.820 -0.845 0.000 2.076 159 A HA -0.165 4.155 4.320 0.000 0.000 0.220 159 A C 1.701 179.006 177.584 -0.466 0.000 1.160 159 A CA 1.355 52.879 52.037 -0.856 0.000 0.653 159 A CB -1.636 16.857 19.000 -0.846 0.000 0.801 159 A HN 0.769 nan 8.150 nan 0.000 0.455 160 W N -0.050 121.137 121.300 -0.189 0.000 2.699 160 W HA -0.037 4.623 4.660 0.000 0.000 0.249 160 W C 2.242 178.749 176.519 -0.021 0.000 1.280 160 W CA 0.743 58.034 57.345 -0.091 0.000 1.345 160 W CB -0.096 29.325 29.460 -0.064 0.000 1.128 160 W HN 0.449 nan 8.180 nan 0.000 0.642 161 Q N -0.064 119.818 119.800 0.137 0.000 2.226 161 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 161 Q C 1.415 177.481 176.000 0.109 0.000 0.975 161 Q CA 1.281 57.158 55.803 0.122 0.000 0.866 161 Q CB -0.332 28.454 28.738 0.080 0.000 0.915 161 Q HN 0.013 nan 8.270 nan 0.000 0.440 162 S N -0.764 114.966 115.700 0.049 0.000 3.614 162 S HA -0.192 4.278 4.470 0.000 0.000 0.360 162 S C 0.913 175.537 174.600 0.039 0.000 1.023 162 S CA 0.165 58.391 58.200 0.042 0.000 1.114 162 S CB -1.267 62.013 63.200 0.133 0.000 0.907 162 S HN 0.770 nan 8.310 nan 0.000 0.470 163 G N -0.466 108.341 108.800 0.012 0.000 2.470 163 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 163 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 163 G C 1.044 175.951 174.900 0.013 0.000 1.121 163 G CA 1.564 46.677 45.100 0.021 0.000 0.766 163 G HN 0.659 nan 8.290 nan 0.000 0.553 164 T N -1.065 113.484 114.554 -0.007 0.000 3.254 164 T HA 0.106 4.456 4.350 0.000 0.000 0.267 164 T C 0.796 175.488 174.700 -0.014 0.000 0.946 164 T CA -0.572 61.522 62.100 -0.009 0.000 0.991 164 T CB 0.232 69.086 68.868 -0.024 0.000 1.205 164 T HN 0.239 nan 8.240 nan 0.000 0.494 165 N N 1.577 120.253 118.700 -0.041 0.000 2.381 165 N HA 0.439 5.179 4.740 0.000 0.000 0.241 165 N C -0.311 175.203 175.510 0.006 0.000 1.279 165 N CA -0.283 52.739 53.050 -0.047 0.000 0.896 165 N CB 0.478 38.901 38.487 -0.106 0.000 1.118 165 N HN 0.351 nan 8.380 nan 0.000 0.438 166 A N 1.025 123.865 122.820 0.033 0.000 2.328 166 A HA 0.425 4.745 4.320 0.000 0.000 0.284 166 A C -0.301 177.288 177.584 0.008 0.000 1.160 166 A CA -0.200 51.851 52.037 0.023 0.000 0.818 166 A CB 0.515 19.515 19.000 -0.000 0.000 1.087 166 A HN 0.488 nan 8.150 nan 0.000 0.504 167 S N 0.416 116.124 115.700 0.013 0.000 2.568 167 S HA 0.662 5.132 4.470 0.000 0.000 0.293 167 S C -0.812 173.761 174.600 -0.045 0.000 1.089 167 S CA -0.467 57.709 58.200 -0.039 0.000 0.945 167 S CB 1.808 64.978 63.200 -0.050 0.000 1.077 167 S HN 0.636 nan 8.310 nan 0.000 0.485 168 V N 3.077 122.934 119.914 -0.095 0.000 2.483 168 V HA 0.525 4.645 4.120 0.000 0.000 0.297 168 V C -1.423 174.685 176.094 0.024 0.000 1.027 168 V CA -0.567 61.779 62.300 0.076 0.000 0.855 168 V CB 1.058 32.985 31.823 0.173 0.000 0.995 168 V HN 0.792 nan 8.190 nan 0.000 0.424 169 F N 3.624 123.723 119.950 0.248 0.000 2.427 169 F HA 0.546 5.073 4.527 0.000 0.000 0.346 169 F C -0.261 175.737 175.800 0.330 0.000 1.120 169 F CA -0.322 57.817 58.000 0.233 0.000 1.033 169 F CB 1.405 40.480 39.000 0.124 0.000 1.126 169 F HN 0.593 nan 8.300 nan 0.000 0.462 170 W N 5.188 126.671 121.300 0.306 0.000 2.666 170 W HA 0.527 5.187 4.660 0.000 0.000 0.334 170 W C -1.338 175.291 176.519 0.183 0.000 1.051 170 W CA -0.873 56.628 57.345 0.260 0.000 1.224 170 W CB 1.313 30.973 29.460 0.333 0.000 1.405 170 W HN 0.445 nan 8.180 nan 0.000 0.513 171 Q N 5.140 124.497 119.800 -0.738 0.000 2.322 171 Q HA 0.128 4.468 4.340 0.000 0.000 0.265 171 Q C 0.044 175.145 176.000 -1.499 0.000 0.985 171 Q CA -0.723 54.610 55.803 -0.784 0.000 0.849 171 Q CB 0.876 29.400 28.738 -0.357 0.000 1.274 171 Q HN 0.659 nan 8.270 nan 0.000 0.449 172 H N 3.209 121.490 119.070 -1.316 0.000 3.064 172 H HA 0.012 4.568 4.556 0.000 0.000 0.329 172 H C 0.637 175.681 175.328 -0.473 0.000 1.020 172 H CA 2.096 57.525 56.048 -1.032 0.000 1.402 172 H CB 0.513 30.081 29.762 -0.323 0.000 1.379 172 H HN 0.967 nan 8.280 nan 0.000 0.594 173 G N 4.179 112.586 108.800 -0.655 0.000 2.308 173 G HA2 -0.226 3.734 3.960 0.000 0.000 0.221 173 G HA3 -0.226 3.734 3.960 0.000 0.000 0.221 173 G C 0.150 174.905 174.900 -0.243 0.000 1.032 173 G CA 0.070 44.866 45.100 -0.506 0.000 0.623 173 G HN 0.663 nan 8.290 nan 0.000 0.506 174 Q N 1.853 121.488 119.800 -0.275 0.000 2.368 174 Q HA 0.434 4.774 4.340 0.000 0.000 0.237 174 Q C -2.002 174.066 176.000 0.112 0.000 0.987 174 Q CA -1.350 54.391 55.803 -0.103 0.000 0.896 174 Q CB 0.737 29.384 28.738 -0.151 0.000 1.241 174 Q HN 0.372 nan 8.270 nan 0.000 0.485 175 P HA -0.002 nan 4.420 nan 0.000 0.269 175 P C -0.527 176.849 177.300 0.126 0.000 1.217 175 P CA 0.018 63.089 63.100 -0.048 0.000 0.783 175 P CB 0.216 31.909 31.700 -0.012 0.000 0.898 176 F N 1.482 121.536 119.950 0.173 0.000 2.602 176 F HA 0.087 4.614 4.527 0.000 0.000 0.385 176 F C -1.012 174.815 175.800 0.044 0.000 1.063 176 F CA -1.243 56.768 58.000 0.019 0.000 1.233 176 F CB -1.376 37.584 39.000 -0.066 0.000 1.067 176 F HN 0.224 nan 8.300 nan 0.000 0.564 177 P HA 0.224 nan 4.420 nan 0.000 0.269 177 P C -0.728 176.647 177.300 0.124 0.000 1.215 177 P CA -0.426 62.802 63.100 0.212 0.000 0.780 177 P CB 1.130 32.959 31.700 0.215 0.000 0.898 178 R N 1.884 122.480 120.500 0.160 0.000 2.579 178 R HA 0.547 4.887 4.340 0.000 0.000 0.260 178 R C -1.618 174.755 176.300 0.122 0.000 1.103 178 R CA -0.589 55.508 56.100 -0.004 0.000 0.942 178 R CB 0.973 31.270 30.300 -0.004 0.000 1.251 178 R HN 0.506 nan 8.270 nan 0.000 0.450 179 F N -0.657 119.316 119.950 0.038 0.000 2.711 179 F HA 0.692 5.219 4.527 0.000 0.000 0.313 179 F C -1.335 174.484 175.800 0.031 0.000 1.141 179 F CA -0.971 57.056 58.000 0.045 0.000 0.941 179 F CB 1.601 40.633 39.000 0.053 0.000 1.349 179 F HN 0.250 nan 8.300 nan 0.000 0.464 180 S N 1.061 116.918 115.700 0.262 0.000 2.578 180 S HA 0.867 5.337 4.470 0.000 0.000 0.301 180 S C -1.038 173.713 174.600 0.252 0.000 1.091 180 S CA -0.740 57.558 58.200 0.163 0.000 1.032 180 S CB 1.690 64.970 63.200 0.133 0.000 1.064 180 S HN 0.589 nan 8.310 nan 0.000 0.508 181 L N 2.913 124.249 121.223 0.190 0.000 2.401 181 L HA 0.563 4.903 4.340 0.000 0.000 0.266 181 L C -2.399 174.574 176.870 0.172 0.000 0.991 181 L CA -2.125 52.821 54.840 0.177 0.000 0.818 181 L CB 2.511 44.662 42.059 0.153 0.000 1.321 181 L HN 0.414 nan 8.230 nan 0.000 0.413 182 P HA 0.100 nan 4.420 nan 0.000 0.278 182 P C -0.622 176.785 177.300 0.179 0.000 1.258 182 P CA -0.532 62.672 63.100 0.174 0.000 0.811 182 P CB 0.638 32.419 31.700 0.134 0.000 1.063 183 F N 1.640 121.607 119.950 0.029 0.000 2.569 183 F HA -0.035 4.492 4.527 0.000 0.000 0.395 183 F C 0.751 176.515 175.800 -0.060 0.000 1.028 183 F CA 0.330 58.275 58.000 -0.091 0.000 1.158 183 F CB -0.275 38.610 39.000 -0.192 0.000 1.023 183 F HN 0.123 nan 8.300 nan 0.000 0.547 184 L N 4.096 125.017 121.223 -0.503 0.000 2.529 184 L HA 0.083 4.423 4.340 0.000 0.000 0.223 184 L C 1.453 178.019 176.870 -0.507 0.000 1.113 184 L CA 0.075 54.695 54.840 -0.366 0.000 0.861 184 L CB -0.596 41.409 42.059 -0.091 0.000 1.012 184 L HN 0.597 nan 8.230 nan 0.000 0.461 185 S N 0.668 115.752 115.700 -1.026 0.000 2.576 185 S HA 0.093 4.563 4.470 0.000 0.000 0.272 185 S C 1.298 175.689 174.600 -0.348 0.000 1.352 185 S CA -0.383 57.466 58.200 -0.585 0.000 1.021 185 S CB 0.604 63.450 63.200 -0.589 0.000 0.887 185 S HN 0.330 nan 8.310 nan 0.000 0.542 186 I N 0.548 121.027 120.570 -0.152 0.000 3.793 186 I HA 0.427 4.597 4.170 0.000 0.000 0.315 186 I C 0.666 176.762 176.117 -0.035 0.000 1.275 186 I CA -0.330 60.923 61.300 -0.078 0.000 1.214 186 I CB -0.392 37.578 38.000 -0.050 0.000 1.018 186 I HN 0.403 nan 8.210 nan 0.000 0.439 187 A N 0.766 123.570 122.820 -0.026 0.000 2.452 187 A HA 0.648 4.968 4.320 0.000 0.000 0.285 187 A C 1.056 178.679 177.584 0.065 0.000 1.209 187 A CA -0.281 51.759 52.037 0.005 0.000 0.940 187 A CB 0.940 19.945 19.000 0.008 0.000 1.440 187 A HN 0.103 nan 8.150 nan 0.000 0.480 188 S N -0.934 114.746 115.700 -0.033 0.000 2.528 188 S HA 0.457 4.927 4.470 0.000 0.000 0.219 188 S C 0.545 175.023 174.600 -0.202 0.000 0.985 188 S CA 0.729 58.882 58.200 -0.079 0.000 0.914 188 S CB -0.123 62.946 63.200 -0.218 0.000 0.776 188 S HN 1.251 nan 8.310 nan 0.000 0.526 189 A N 0.197 122.945 122.820 -0.121 0.000 2.606 189 A HA 0.698 5.018 4.320 0.000 0.000 0.293 189 A C -1.813 175.809 177.584 0.063 0.000 1.082 189 A CA -0.737 51.218 52.037 -0.138 0.000 0.685 189 A CB 0.561 19.358 19.000 -0.339 0.000 1.284 189 A HN 0.133 nan 8.150 nan 0.000 0.408 190 Y N -0.065 120.401 120.300 0.277 0.000 2.309 190 Y HA 0.416 4.966 4.550 0.000 0.000 0.327 190 Y C -0.265 175.759 175.900 0.207 0.000 1.172 190 Y CA 0.186 58.402 58.100 0.193 0.000 1.280 190 Y CB 0.375 38.932 38.460 0.161 0.000 1.234 190 Y HN 0.519 nan 8.280 nan 0.000 0.512 191 Y N 3.193 123.716 120.300 0.372 0.000 2.350 191 Y HA 0.088 4.638 4.550 0.000 0.000 0.340 191 Y C 1.053 177.067 175.900 0.191 0.000 1.006 191 Y CA -0.417 57.879 58.100 0.325 0.000 1.166 191 Y CB 0.836 39.419 38.460 0.204 0.000 1.168 191 Y HN 0.578 nan 8.280 nan 0.000 0.502 192 M N 2.606 122.401 119.600 0.324 0.000 2.476 192 M HA 0.128 4.608 4.480 0.000 0.000 0.262 192 M C -0.703 175.395 176.300 -0.335 0.000 1.111 192 M CA 0.806 56.143 55.300 0.061 0.000 1.127 192 M CB -0.223 32.514 32.600 0.229 0.000 1.376 192 M HN 0.431 nan 8.290 nan 0.000 0.465 193 F N -1.323 118.741 119.950 0.190 0.000 2.601 193 F HA 0.425 4.952 4.527 0.000 0.000 0.309 193 F C -0.990 174.937 175.800 0.212 0.000 1.089 193 F CA -1.236 56.842 58.000 0.130 0.000 0.940 193 F CB 1.709 40.746 39.000 0.061 0.000 1.273 193 F HN -0.131 nan 8.300 nan 0.000 0.450 194 Y N 2.007 122.340 120.300 0.054 0.000 2.301 194 Y HA 0.276 4.826 4.550 0.000 0.000 0.325 194 Y C -0.812 174.930 175.900 -0.263 0.000 1.103 194 Y CA -1.394 56.623 58.100 -0.137 0.000 1.182 194 Y CB 1.014 39.260 38.460 -0.358 0.000 1.139 194 Y HN 0.571 nan 8.280 nan 0.000 0.443 195 D N 3.798 123.944 120.400 -0.423 0.000 2.994 195 D HA 0.409 5.049 4.640 0.000 0.000 0.240 195 D C 0.068 176.086 176.300 -0.470 0.000 1.195 195 D CA 0.637 54.440 54.000 -0.328 0.000 0.957 195 D CB -0.309 40.460 40.800 -0.051 0.000 1.105 195 D HN 0.764 nan 8.370 nan 0.000 0.477 196 G N -0.032 108.216 108.800 -0.920 0.000 2.708 196 G HA2 0.529 4.489 3.960 0.000 0.000 0.289 196 G HA3 0.529 4.489 3.960 0.000 0.000 0.289 196 G C -1.642 173.062 174.900 -0.326 0.000 1.416 196 G CA -0.635 44.068 45.100 -0.662 0.000 0.829 196 G HN 0.114 nan 8.290 nan 0.000 0.480 197 Y N -0.899 119.466 120.300 0.108 0.000 2.633 197 Y HA 0.402 4.952 4.550 0.000 0.000 0.339 197 Y C 0.478 176.461 175.900 0.139 0.000 1.045 197 Y CA -0.774 57.427 58.100 0.169 0.000 1.098 197 Y CB 2.031 40.561 38.460 0.116 0.000 1.296 197 Y HN 0.538 nan 8.280 nan 0.000 0.494 198 D N -1.156 119.397 120.400 0.256 0.000 2.358 198 D HA 0.391 5.031 4.640 0.000 0.000 0.224 198 D C 0.383 176.741 176.300 0.096 0.000 1.123 198 D CA 0.242 54.321 54.000 0.130 0.000 0.833 198 D CB 0.239 41.074 40.800 0.057 0.000 0.946 198 D HN 0.680 nan 8.370 nan 0.000 0.505 199 G N 0.203 109.075 108.800 0.121 0.000 2.489 199 G HA2 0.382 4.342 3.960 0.000 0.000 0.305 199 G HA3 0.382 4.342 3.960 0.000 0.000 0.305 199 G C -1.646 173.253 174.900 -0.002 0.000 1.311 199 G CA -0.427 44.696 45.100 0.038 0.000 0.813 199 G HN 0.082 nan 8.290 nan 0.000 0.480 200 D N -0.675 119.690 120.400 -0.059 0.000 2.804 200 D HA 0.348 4.988 4.640 0.000 0.000 0.308 200 D C 0.587 176.811 176.300 -0.127 0.000 1.371 200 D CA 0.165 54.101 54.000 -0.107 0.000 0.823 200 D CB 0.398 41.163 40.800 -0.058 0.000 1.126 200 D HN 0.624 nan 8.370 nan 0.000 0.467 201 T N -3.335 111.122 114.554 -0.162 0.000 2.930 201 T HA 0.330 4.680 4.350 0.000 0.000 0.290 201 T C 1.157 175.717 174.700 -0.233 0.000 1.052 201 T CA -0.940 61.059 62.100 -0.169 0.000 1.017 201 T CB 0.876 69.599 68.868 -0.243 0.000 1.137 201 T HN 0.085 nan 8.240 nan 0.000 0.511 202 Y N 1.270 121.513 120.300 -0.095 0.000 2.446 202 Y HA -0.008 4.542 4.550 0.000 0.000 0.287 202 Y C 1.622 177.493 175.900 -0.048 0.000 1.159 202 Y CA 1.317 59.366 58.100 -0.086 0.000 1.297 202 Y CB -0.791 37.632 38.460 -0.060 0.000 0.974 202 Y HN 0.742 nan 8.280 nan 0.000 0.557 203 K N 0.257 120.206 120.400 -0.751 0.000 2.399 203 K HA 0.334 4.654 4.320 0.000 0.000 0.204 203 K C -0.150 176.336 176.600 -0.190 0.000 1.023 203 K CA -0.047 55.979 56.287 -0.434 0.000 1.127 203 K CB 0.317 32.459 32.500 -0.597 0.000 0.856 203 K HN 0.031 nan 8.250 nan 0.000 0.514 204 S N 1.843 117.466 115.700 -0.130 0.000 2.565 204 S HA 0.204 4.675 4.470 0.000 0.000 0.276 204 S C -0.045 174.679 174.600 0.207 0.000 1.326 204 S CA -0.699 57.516 58.200 0.024 0.000 1.045 204 S CB 0.819 64.037 63.200 0.029 0.000 0.918 204 S HN 0.274 nan 8.310 nan 0.000 0.505 205 R N 1.043 121.652 120.500 0.181 0.000 2.594 205 R HA 0.264 4.604 4.340 0.000 0.000 0.272 205 R C -0.861 175.589 176.300 0.250 0.000 1.074 205 R CA -0.176 56.030 56.100 0.176 0.000 1.105 205 R CB 0.365 30.699 30.300 0.058 0.000 1.008 205 R HN 0.624 nan 8.270 nan 0.000 0.472 206 Y N 0.383 120.650 120.300 -0.054 0.000 2.446 206 Y HA 0.497 5.047 4.550 0.000 0.000 0.345 206 Y C 0.306 176.101 175.900 -0.175 0.000 0.984 206 Y CA 0.389 58.264 58.100 -0.376 0.000 1.058 206 Y CB 1.784 39.961 38.460 -0.473 0.000 1.220 206 Y HN 0.880 nan 8.280 nan 0.000 0.455 207 G N 2.014 110.422 108.800 -0.652 0.000 2.610 207 G HA2 -0.217 3.743 3.960 0.000 0.000 0.304 207 G HA3 -0.217 3.743 3.960 0.000 0.000 0.304 207 G C 0.550 175.374 174.900 -0.125 0.000 1.309 207 G CA -0.115 44.731 45.100 -0.425 0.000 0.906 207 G HN 1.320 nan 8.290 nan 0.000 0.521 208 T N -1.951 112.545 114.554 -0.097 0.000 2.946 208 T HA -0.028 4.322 4.350 0.000 0.000 0.271 208 T C 2.357 176.904 174.700 -0.255 0.000 1.104 208 T CA 2.176 64.207 62.100 -0.115 0.000 1.114 208 T CB -0.038 68.842 68.868 0.020 0.000 0.867 208 T HN 1.653 nan 8.240 nan 0.000 0.513 209 V N 0.883 120.588 119.914 -0.347 0.000 2.720 209 V HA -0.082 4.038 4.120 0.000 0.000 0.256 209 V C 2.449 178.318 176.094 -0.375 0.000 1.082 209 V CA 1.210 63.144 62.300 -0.610 0.000 1.101 209 V CB -0.454 31.105 31.823 -0.439 0.000 0.693 209 V HN 0.501 nan 8.190 nan 0.000 0.479 210 V N 0.701 120.449 119.914 -0.277 0.000 2.548 210 V HA -0.126 3.994 4.120 0.000 0.000 0.249 210 V C 2.465 178.377 176.094 -0.304 0.000 1.055 210 V CA 2.311 64.472 62.300 -0.233 0.000 1.065 210 V CB -0.466 31.269 31.823 -0.147 0.000 0.681 210 V HN 0.837 nan 8.190 nan 0.000 0.462 211 T N -3.701 110.607 114.554 -0.409 0.000 2.990 211 T HA 0.110 4.460 4.350 0.000 0.000 0.249 211 T C 0.898 175.486 174.700 -0.185 0.000 1.039 211 T CA 0.064 61.950 62.100 -0.357 0.000 1.036 211 T CB -0.149 68.355 68.868 -0.606 0.000 0.994 211 T HN 0.342 nan 8.240 nan 0.000 0.489 212 N N 2.754 121.337 118.700 -0.196 0.000 2.558 212 N HA 0.241 4.981 4.740 0.000 0.000 0.281 212 N C -0.998 174.414 175.510 -0.163 0.000 1.219 212 N CA -0.250 52.721 53.050 -0.131 0.000 0.942 212 N CB 0.174 38.621 38.487 -0.066 0.000 1.241 212 N HN 0.404 nan 8.380 nan 0.000 0.511 213 D N 0.609 120.908 120.400 -0.168 0.000 2.325 213 D HA 0.098 4.738 4.640 0.000 0.000 0.251 213 D C 0.609 176.834 176.300 -0.126 0.000 1.196 213 D CA -0.070 53.832 54.000 -0.163 0.000 0.866 213 D CB 0.743 41.452 40.800 -0.152 0.000 1.101 213 D HN -0.046 nan 8.370 nan 0.000 0.476 214 M N 2.217 121.735 119.600 -0.136 0.000 2.333 214 M HA 0.281 4.761 4.480 0.000 0.000 0.257 214 M C 1.052 177.359 176.300 0.012 0.000 1.078 214 M CA -0.090 55.162 55.300 -0.080 0.000 1.005 214 M CB -0.494 32.015 32.600 -0.152 0.000 1.444 214 M HN 0.590 nan 8.290 nan 0.000 0.496 215 G N 0.657 109.410 108.800 -0.078 0.000 2.545 215 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 215 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 215 G C -0.641 174.190 174.900 -0.115 0.000 1.314 215 G CA -0.519 44.524 45.100 -0.095 0.000 0.906 215 G HN 0.265 nan 8.290 nan 0.000 0.563 216 T N 0.177 114.667 114.554 -0.107 0.000 2.876 216 T HA 0.590 4.940 4.350 0.000 0.000 0.289 216 T C -0.717 174.014 174.700 0.052 0.000 1.014 216 T CA -0.308 61.745 62.100 -0.078 0.000 0.986 216 T CB 1.965 70.777 68.868 -0.093 0.000 1.021 216 T HN 1.233 nan 8.240 nan 0.000 0.458 217 L N 2.661 123.957 121.223 0.122 0.000 2.280 217 L HA 0.626 4.966 4.340 0.000 0.000 0.287 217 L C -1.070 175.950 176.870 0.251 0.000 1.023 217 L CA -0.452 54.542 54.840 0.257 0.000 0.819 217 L CB 0.082 42.364 42.059 0.372 0.000 1.212 217 L HN 0.799 nan 8.230 nan 0.000 0.420 218 C N 3.319 122.751 119.300 0.220 0.000 2.322 218 C HA 0.815 5.275 4.460 0.000 0.000 0.324 218 C C 0.194 175.453 174.990 0.448 0.000 1.284 218 C CA -0.520 58.660 59.018 0.270 0.000 1.606 218 C CB 0.601 28.344 27.740 0.005 0.000 2.251 218 C HN 0.934 nan 8.230 nan 0.000 0.502 219 S N 2.489 118.465 115.700 0.461 0.000 2.607 219 S HA 0.923 5.393 4.470 0.000 0.000 0.303 219 S C -0.571 174.131 174.600 0.170 0.000 1.086 219 S CA -0.928 57.421 58.200 0.249 0.000 0.995 219 S CB 1.772 65.074 63.200 0.169 0.000 1.084 219 S HN 0.921 nan 8.310 nan 0.000 0.507 220 R N -0.100 120.281 120.500 -0.199 0.000 2.634 220 R HA 0.474 4.814 4.340 0.000 0.000 0.263 220 R C -2.071 174.046 176.300 -0.304 0.000 1.060 220 R CA -0.768 55.139 56.100 -0.321 0.000 0.898 220 R CB 0.439 30.184 30.300 -0.924 0.000 1.253 220 R HN 0.594 nan 8.270 nan 0.000 0.461 221 I N 3.937 124.386 120.570 -0.202 0.000 2.322 221 I HA 0.076 4.246 4.170 0.000 0.000 0.292 221 I C 1.394 177.446 176.117 -0.108 0.000 1.060 221 I CA -0.574 60.664 61.300 -0.104 0.000 1.309 221 I CB 1.710 39.699 38.000 -0.017 0.000 1.415 221 I HN 0.543 nan 8.210 nan 0.000 0.492 222 V N 4.384 124.246 119.914 -0.087 0.000 2.343 222 V HA -0.176 3.944 4.120 0.000 0.000 0.247 222 V C 1.269 177.363 176.094 0.000 0.000 1.051 222 V CA 1.345 63.612 62.300 -0.056 0.000 1.036 222 V CB -0.841 31.007 31.823 0.041 0.000 0.654 222 V HN 0.808 nan 8.190 nan 0.000 0.451 223 T N 2.201 116.770 114.554 0.024 0.000 2.933 223 T HA 0.137 4.487 4.350 0.000 0.000 0.306 223 T C 0.604 175.371 174.700 0.112 0.000 1.045 223 T CA 0.357 62.487 62.100 0.050 0.000 1.143 223 T CB 0.351 69.244 68.868 0.041 0.000 1.003 223 T HN 0.681 nan 8.240 nan 0.000 0.540 224 S N 2.064 117.794 115.700 0.050 0.000 2.634 224 S HA 0.218 4.688 4.470 0.000 0.000 0.261 224 S C 0.222 174.696 174.600 -0.211 0.000 1.271 224 S CA -1.144 57.073 58.200 0.029 0.000 0.985 224 S CB 0.356 63.549 63.200 -0.011 0.000 0.968 224 S HN 0.800 nan 8.310 nan 0.000 0.568 225 E N 0.476 120.351 120.200 -0.541 0.000 2.608 225 E HA -0.058 4.292 4.350 0.000 0.000 0.259 225 E C -0.307 175.986 176.600 -0.510 0.000 0.951 225 E CA 0.510 56.268 56.400 -1.071 0.000 0.945 225 E CB 0.233 29.498 29.700 -0.725 0.000 0.916 225 E HN 0.535 nan 8.360 nan 0.000 0.477 226 Q N 2.934 122.461 119.800 -0.454 0.000 2.351 226 Q HA 0.172 4.512 4.340 0.000 0.000 0.273 226 Q C 0.494 176.381 176.000 -0.188 0.000 1.077 226 Q CA -0.842 54.830 55.803 -0.217 0.000 0.843 226 Q CB 1.487 30.163 28.738 -0.104 0.000 1.367 226 Q HN 0.601 nan 8.270 nan 0.000 0.449 227 L N 0.934 122.039 121.223 -0.197 0.000 1.989 227 L HA -0.130 4.210 4.340 0.000 0.000 0.211 227 L C 0.297 177.034 176.870 -0.222 0.000 1.071 227 L CA 2.035 56.719 54.840 -0.260 0.000 0.749 227 L CB -0.411 41.398 42.059 -0.418 0.000 0.890 227 L HN 0.569 nan 8.230 nan 0.000 0.431 228 H N 0.257 119.345 119.070 0.029 0.000 2.690 228 H HA 0.246 4.803 4.556 0.000 0.000 0.314 228 H C -0.136 175.222 175.328 0.050 0.000 1.069 228 H CA -0.451 55.628 56.048 0.053 0.000 1.436 228 H CB 0.426 30.250 29.762 0.103 0.000 1.462 228 H HN 0.166 nan 8.280 nan 0.000 0.511 229 K N 2.635 123.144 120.400 0.182 0.000 2.270 229 K HA 0.271 4.591 4.320 0.000 0.000 0.276 229 K C -0.305 176.370 176.600 0.125 0.000 1.023 229 K CA -0.459 55.913 56.287 0.141 0.000 0.955 229 K CB 0.961 33.529 32.500 0.114 0.000 0.975 229 K HN 0.377 nan 8.250 nan 0.000 0.471 230 V N -0.929 119.060 119.914 0.124 0.000 3.074 230 V HA 0.567 4.687 4.120 0.000 0.000 0.314 230 V C -1.039 175.101 176.094 0.076 0.000 1.117 230 V CA -1.042 61.314 62.300 0.093 0.000 1.014 230 V CB 1.899 33.781 31.823 0.098 0.000 1.057 230 V HN 0.759 nan 8.190 nan 0.000 0.438 231 K N 1.847 122.279 120.400 0.054 0.000 2.535 231 K HA 0.709 5.029 4.320 0.000 0.000 0.253 231 K C -1.845 174.779 176.600 0.041 0.000 0.953 231 K CA -0.554 55.755 56.287 0.037 0.000 0.863 231 K CB 2.011 34.523 32.500 0.021 0.000 1.111 231 K HN 0.721 nan 8.250 nan 0.000 0.431 232 V N 4.868 124.808 119.914 0.043 0.000 2.350 232 V HA 0.302 4.422 4.120 0.000 0.000 0.276 232 V C -0.427 175.687 176.094 0.032 0.000 1.028 232 V CA -0.828 61.508 62.300 0.060 0.000 0.860 232 V CB 1.434 33.310 31.823 0.089 0.000 0.990 232 V HN 0.492 nan 8.190 nan 0.000 0.453 233 V N 4.186 124.111 119.914 0.018 0.000 2.384 233 V HA 0.435 4.555 4.120 0.000 0.000 0.287 233 V C 0.258 176.334 176.094 -0.031 0.000 1.020 233 V CA -0.275 62.009 62.300 -0.027 0.000 0.850 233 V CB 1.897 33.689 31.823 -0.051 0.000 0.987 233 V HN 0.897 nan 8.190 nan 0.000 0.436 234 T N 6.018 120.546 114.554 -0.044 0.000 2.772 234 T HA 0.454 4.804 4.350 0.000 0.000 0.288 234 T C -0.030 174.573 174.700 -0.163 0.000 0.994 234 T CA -0.515 61.549 62.100 -0.060 0.000 0.951 234 T CB 0.521 69.431 68.868 0.070 0.000 0.933 234 T HN 0.522 nan 8.240 nan 0.000 0.447 235 R N 2.888 123.282 120.500 -0.176 0.000 2.265 235 R HA 0.455 4.795 4.340 0.000 0.000 0.319 235 R C -0.156 175.949 176.300 -0.325 0.000 1.006 235 R CA -0.754 55.174 56.100 -0.286 0.000 0.880 235 R CB 0.879 31.059 30.300 -0.201 0.000 1.077 235 R HN 0.480 nan 8.270 nan 0.000 0.454 236 I N 4.291 124.602 120.570 -0.431 0.000 2.315 236 I HA 0.216 4.386 4.170 0.000 0.000 0.291 236 I C -0.365 175.448 176.117 -0.506 0.000 1.006 236 I CA -0.594 60.513 61.300 -0.323 0.000 1.265 236 I CB 0.500 38.395 38.000 -0.174 0.000 1.387 236 I HN 0.480 nan 8.210 nan 0.000 0.475 237 Y N 4.687 124.899 120.300 -0.148 0.000 2.377 237 Y HA 0.413 4.963 4.550 0.000 0.000 0.339 237 Y C 0.411 176.271 175.900 -0.066 0.000 1.011 237 Y CA -0.378 57.655 58.100 -0.112 0.000 1.093 237 Y CB 1.265 39.626 38.460 -0.164 0.000 1.201 237 Y HN 0.483 nan 8.280 nan 0.000 0.455 238 H N 3.795 122.860 119.070 -0.007 0.000 2.622 238 H HA 0.544 5.100 4.556 0.000 0.000 0.363 238 H C -1.544 173.780 175.328 -0.007 0.000 1.151 238 H CA -0.938 55.093 56.048 -0.029 0.000 1.184 238 H CB 2.130 31.867 29.762 -0.042 0.000 1.643 238 H HN 0.788 nan 8.280 nan 0.000 0.531 239 K N 3.115 123.110 120.400 -0.675 0.000 2.501 239 K HA 0.605 4.925 4.320 0.000 0.000 0.252 239 K C -1.689 174.593 176.600 -0.529 0.000 0.934 239 K CA -0.741 55.305 56.287 -0.400 0.000 0.797 239 K CB 1.886 34.245 32.500 -0.235 0.000 1.270 239 K HN 0.598 nan 8.250 nan 0.000 0.431 240 A N 3.955 126.617 122.820 -0.263 0.000 2.331 240 A HA 0.458 4.778 4.320 0.000 0.000 0.283 240 A C -0.868 176.621 177.584 -0.158 0.000 1.142 240 A CA -0.362 51.557 52.037 -0.198 0.000 0.812 240 A CB 0.455 19.251 19.000 -0.340 0.000 1.074 240 A HN 0.719 nan 8.150 nan 0.000 0.497 241 K N 0.874 121.196 120.400 -0.130 0.000 2.371 241 K HA 0.475 4.795 4.320 0.000 0.000 0.251 241 K C -1.074 175.315 176.600 -0.352 0.000 0.934 241 K CA -0.873 55.176 56.287 -0.397 0.000 0.798 241 K CB 1.410 33.461 32.500 -0.749 0.000 1.204 241 K HN 0.938 nan 8.250 nan 0.000 0.427 242 H N -0.950 118.160 119.070 0.066 0.000 2.750 242 H HA -0.137 4.419 4.556 0.000 0.000 0.327 242 H C -0.774 174.598 175.328 0.073 0.000 1.199 242 H CA 0.145 56.225 56.048 0.054 0.000 1.149 242 H CB -1.748 28.051 29.762 0.062 0.000 1.543 242 H HN 0.480 nan 8.280 nan 0.000 0.427 243 T N 1.434 116.053 114.554 0.109 0.000 2.909 243 T HA 0.484 4.834 4.350 0.000 0.000 0.289 243 T C 0.609 175.272 174.700 -0.062 0.000 1.005 243 T CA -0.633 61.517 62.100 0.083 0.000 1.084 243 T CB 1.965 70.842 68.868 0.014 0.000 0.975 243 T HN 0.277 nan 8.240 nan 0.000 0.509 244 K N 0.763 121.088 120.400 -0.125 0.000 2.513 244 K HA 0.685 5.005 4.320 0.000 0.000 0.251 244 K C -1.275 174.966 176.600 -0.598 0.000 0.939 244 K CA -0.737 55.275 56.287 -0.458 0.000 0.793 244 K CB 2.386 34.557 32.500 -0.549 0.000 1.241 244 K HN 0.715 nan 8.250 nan 0.000 0.431 245 A N 2.879 125.211 122.820 -0.814 0.000 2.454 245 A HA 0.802 5.122 4.320 0.000 0.000 0.302 245 A C -1.723 175.583 177.584 -0.464 0.000 1.079 245 A CA -0.709 50.997 52.037 -0.553 0.000 0.731 245 A CB 1.302 19.717 19.000 -0.975 0.000 1.299 245 A HN 0.643 nan 8.150 nan 0.000 0.413 246 W N -0.411 121.006 121.300 0.194 0.000 2.950 246 W HA 0.434 5.094 4.660 0.000 0.000 0.340 246 W C -0.567 176.155 176.519 0.338 0.000 1.139 246 W CA -0.627 56.879 57.345 0.268 0.000 1.188 246 W CB 1.528 31.172 29.460 0.307 0.000 1.426 246 W HN 1.031 nan 8.180 nan 0.000 0.531 247 C N 2.768 122.367 119.300 0.499 0.000 2.477 247 C HA -0.169 4.291 4.460 0.000 0.000 0.246 247 C C -1.586 173.559 174.990 0.258 0.000 1.104 247 C CA -1.187 58.025 59.018 0.323 0.000 2.768 247 C CB -2.726 25.180 27.740 0.277 0.000 1.654 247 C HN 0.125 nan 8.230 nan 0.000 0.366 248 P HA 0.359 nan 4.420 nan 0.000 0.269 248 P C 0.023 177.289 177.300 -0.056 0.000 1.215 248 P CA 0.590 63.704 63.100 0.023 0.000 0.780 248 P CB 0.627 32.322 31.700 -0.009 0.000 0.898 249 R N 0.937 121.347 120.500 -0.150 0.000 2.855 249 R HA 0.708 5.048 4.340 0.000 0.000 0.266 249 R C -2.852 173.362 176.300 -0.143 0.000 1.034 249 R CA -2.416 53.599 56.100 -0.141 0.000 0.944 249 R CB -0.632 29.550 30.300 -0.196 0.000 1.219 249 R HN 0.174 nan 8.270 nan 0.000 0.474 250 P HA 0.205 nan 4.420 nan 0.000 0.269 250 P C -2.395 174.863 177.300 -0.071 0.000 1.209 250 P CA -0.984 62.059 63.100 -0.095 0.000 0.776 250 P CB -0.189 31.459 31.700 -0.086 0.000 0.876 251 P HA 0.248 nan 4.420 nan 0.000 0.274 251 P C -0.361 176.928 177.300 -0.019 0.000 1.231 251 P CA -0.535 62.557 63.100 -0.014 0.000 0.790 251 P CB 0.463 32.153 31.700 -0.016 0.000 0.951 252 R N 1.740 122.243 120.500 0.006 0.000 2.502 252 R HA 0.236 4.576 4.340 0.000 0.000 0.292 252 R C 0.847 177.064 176.300 -0.139 0.000 0.998 252 R CA 0.689 56.738 56.100 -0.086 0.000 1.056 252 R CB -0.491 29.684 30.300 -0.209 0.000 0.939 252 R HN 0.564 nan 8.270 nan 0.000 0.411 253 A N 4.374 127.098 122.820 -0.160 0.000 2.115 253 A HA 0.197 4.517 4.320 0.000 0.000 0.211 253 A C 0.205 177.682 177.584 -0.177 0.000 1.169 253 A CA 0.611 52.557 52.037 -0.151 0.000 0.787 253 A CB 0.084 18.999 19.000 -0.140 0.000 0.858 253 A HN 0.562 nan 8.150 nan 0.000 0.474 254 V N -3.417 116.356 119.914 -0.235 0.000 3.113 254 V HA 0.472 4.592 4.120 0.000 0.000 0.316 254 V C -0.494 175.451 176.094 -0.249 0.000 1.125 254 V CA -1.251 60.923 62.300 -0.211 0.000 1.026 254 V CB 0.997 32.679 31.823 -0.236 0.000 1.080 254 V HN 0.346 nan 8.190 nan 0.000 0.444 255 Q N 0.523 120.227 119.800 -0.160 0.000 2.432 255 Q HA 0.253 4.593 4.340 0.000 0.000 0.264 255 Q C -1.275 174.638 176.000 -0.144 0.000 1.035 255 Q CA 0.210 55.922 55.803 -0.150 0.000 0.908 255 Q CB 0.514 29.224 28.738 -0.046 0.000 1.280 255 Q HN 0.742 nan 8.270 nan 0.000 0.455 256 Y N -0.201 120.108 120.300 0.015 0.000 2.300 256 Y HA -0.004 4.546 4.550 0.000 0.000 0.328 256 Y C 1.258 177.140 175.900 -0.029 0.000 1.270 256 Y CA 0.289 58.400 58.100 0.018 0.000 1.352 256 Y CB 1.257 39.718 38.460 0.002 0.000 1.286 256 Y HN 0.743 nan 8.280 nan 0.000 0.536 257 S N -1.036 114.737 115.700 0.122 0.000 2.818 257 S HA 0.277 4.747 4.470 0.000 0.000 0.251 257 S C -0.097 174.217 174.600 -0.478 0.000 1.083 257 S CA -0.048 58.055 58.200 -0.162 0.000 0.871 257 S CB 0.305 63.430 63.200 -0.125 0.000 0.831 257 S HN 0.663 nan 8.310 nan 0.000 0.470 258 H N 1.490 120.626 119.070 0.110 0.000 2.985 258 H HA 0.494 5.050 4.556 0.000 0.000 0.360 258 H C -0.667 174.663 175.328 0.005 0.000 1.221 258 H CA -0.027 56.056 56.048 0.058 0.000 1.121 258 H CB 1.367 31.168 29.762 0.066 0.000 1.854 258 H HN 0.400 nan 8.280 nan 0.000 0.551 259 T N -1.154 113.464 114.554 0.106 0.000 2.904 259 T HA 0.101 4.451 4.350 0.000 0.000 0.290 259 T C 0.408 175.080 174.700 -0.047 0.000 1.018 259 T CA -0.259 61.772 62.100 -0.116 0.000 1.075 259 T CB 0.407 69.154 68.868 -0.202 0.000 0.986 259 T HN 0.776 nan 8.240 nan 0.000 0.523 260 H N -2.302 116.729 119.070 -0.064 0.000 3.010 260 H HA -0.152 4.404 4.556 0.000 0.000 0.272 260 H C 0.362 175.669 175.328 -0.036 0.000 1.151 260 H CA 1.526 57.526 56.048 -0.080 0.000 1.159 260 H CB -1.916 27.796 29.762 -0.084 0.000 1.295 260 H HN 0.961 nan 8.280 nan 0.000 0.344 261 T N -0.646 113.968 114.554 0.100 0.000 2.923 261 T HA 0.351 4.702 4.350 0.000 0.000 0.311 261 T C 1.093 175.915 174.700 0.204 0.000 1.183 261 T CA 0.083 62.271 62.100 0.146 0.000 1.020 261 T CB 1.499 70.470 68.868 0.172 0.000 1.165 261 T HN 0.226 nan 8.240 nan 0.000 0.482 262 T N 0.860 115.564 114.554 0.250 0.000 3.169 262 T HA 0.213 4.563 4.350 0.000 0.000 0.250 262 T C 0.698 175.601 174.700 0.338 0.000 1.111 262 T CA -0.366 61.930 62.100 0.327 0.000 1.010 262 T CB -0.490 68.591 68.868 0.356 0.000 0.984 262 T HN 0.503 nan 8.240 nan 0.000 0.537 263 N N 3.065 121.924 118.700 0.264 0.000 2.345 263 N HA 0.251 4.991 4.740 0.000 0.000 0.243 263 N C -0.492 175.168 175.510 0.250 0.000 1.246 263 N CA 0.206 53.366 53.050 0.184 0.000 0.863 263 N CB 0.050 38.636 38.487 0.165 0.000 1.096 263 N HN 0.719 nan 8.380 nan 0.000 0.446 264 Y N -2.398 117.963 120.300 0.101 0.000 2.655 264 Y HA 0.603 5.153 4.550 0.000 0.000 0.336 264 Y C -1.019 174.908 175.900 0.046 0.000 1.154 264 Y CA -1.348 56.787 58.100 0.059 0.000 1.055 264 Y CB 1.252 39.729 38.460 0.028 0.000 1.295 264 Y HN 0.376 nan 8.280 nan 0.000 0.465 265 K N 2.147 122.683 120.400 0.226 0.000 2.316 265 K HA 0.758 5.078 4.320 0.000 0.000 0.251 265 K C -1.793 174.923 176.600 0.194 0.000 0.934 265 K CA -0.803 55.555 56.287 0.118 0.000 0.802 265 K CB 2.841 35.378 32.500 0.062 0.000 1.171 265 K HN 0.764 nan 8.250 nan 0.000 0.426 266 L N 2.016 123.321 121.223 0.137 0.000 2.346 266 L HA 0.315 4.655 4.340 0.000 0.000 0.276 266 L C 0.310 177.208 176.870 0.047 0.000 1.006 266 L CA -0.669 54.242 54.840 0.117 0.000 0.817 266 L CB 2.301 44.452 42.059 0.152 0.000 1.272 266 L HN 1.007 nan 8.230 nan 0.000 0.421 267 S N 0.311 116.019 115.700 0.014 0.000 2.671 267 S HA 0.231 4.701 4.470 0.000 0.000 0.272 267 S C 1.088 175.679 174.600 -0.014 0.000 1.174 267 S CA -0.022 58.172 58.200 -0.010 0.000 1.004 267 S CB 1.403 64.579 63.200 -0.040 0.000 1.077 267 S HN 0.654 nan 8.310 nan 0.000 0.553 268 S N -0.455 115.233 115.700 -0.020 0.000 2.428 268 S HA 0.060 4.530 4.470 0.000 0.000 0.230 268 S C 0.376 174.961 174.600 -0.025 0.000 1.014 268 S CA 0.394 58.587 58.200 -0.012 0.000 0.957 268 S CB -0.599 62.598 63.200 -0.006 0.000 0.784 268 S HN 0.795 nan 8.310 nan 0.000 0.499 269 E N 1.976 122.132 120.200 -0.074 0.000 2.400 269 E HA 0.252 4.602 4.350 0.000 0.000 0.232 269 E C 1.008 177.462 176.600 -0.244 0.000 0.988 269 E CA -0.298 56.014 56.400 -0.147 0.000 0.823 269 E CB 1.190 30.756 29.700 -0.222 0.000 1.246 269 E HN 0.305 nan 8.360 nan 0.000 0.441 270 V N 0.727 120.580 119.914 -0.103 0.000 2.453 270 V HA -0.354 3.766 4.120 0.000 0.000 0.252 270 V C 2.163 178.200 176.094 -0.094 0.000 1.068 270 V CA 2.192 64.449 62.300 -0.072 0.000 1.070 270 V CB -0.912 30.909 31.823 -0.003 0.000 0.664 270 V HN 0.810 nan 8.190 nan 0.000 0.461 271 H N 0.536 119.602 119.070 -0.006 0.000 2.518 271 H HA -0.093 4.463 4.556 0.000 0.000 0.292 271 H C 1.573 176.893 175.328 -0.013 0.000 1.068 271 H CA 1.557 57.598 56.048 -0.012 0.000 1.275 271 H CB -0.544 29.212 29.762 -0.010 0.000 1.375 271 H HN 0.515 nan 8.280 nan 0.000 0.563 272 N N 0.926 119.388 118.700 -0.396 0.000 2.424 272 N HA -0.063 4.677 4.740 0.000 0.000 0.178 272 N C 0.809 176.261 175.510 -0.098 0.000 1.060 272 N CA 0.476 53.403 53.050 -0.206 0.000 0.901 272 N CB 0.141 38.472 38.487 -0.260 0.000 0.979 272 N HN 0.505 nan 8.380 nan 0.000 0.451 273 D N 0.678 121.022 120.400 -0.093 0.000 2.348 273 D HA 0.000 4.640 4.640 0.000 0.000 0.211 273 D C 0.921 177.184 176.300 -0.062 0.000 0.998 273 D CA 0.323 54.286 54.000 -0.062 0.000 0.873 273 D CB 0.877 41.649 40.800 -0.047 0.000 0.925 273 D HN 0.113 nan 8.370 nan 0.000 0.524 274 V N -2.780 117.106 119.914 -0.047 0.000 3.046 274 V HA 0.721 4.841 4.120 0.000 0.000 0.316 274 V C 0.950 177.031 176.094 -0.022 0.000 1.104 274 V CA -0.846 61.425 62.300 -0.047 0.000 1.006 274 V CB 1.654 33.448 31.823 -0.048 0.000 1.058 274 V HN -0.149 nan 8.190 nan 0.000 0.440 275 A N 1.671 124.474 122.820 -0.029 0.000 2.206 275 A HA 0.341 4.661 4.320 0.000 0.000 0.211 275 A C 0.907 178.489 177.584 -0.004 0.000 1.158 275 A CA 0.285 52.313 52.037 -0.016 0.000 0.761 275 A CB -0.848 18.138 19.000 -0.023 0.000 0.801 275 A HN 0.774 nan 8.150 nan 0.000 0.473 276 I N 1.291 121.860 120.570 -0.002 0.000 2.587 276 I HA 0.017 4.187 4.170 0.000 0.000 0.284 276 I C 0.425 176.551 176.117 0.016 0.000 1.134 276 I CA 0.165 61.466 61.300 0.002 0.000 1.410 276 I CB 0.373 38.374 38.000 0.002 0.000 1.392 276 I HN 0.209 nan 8.210 nan 0.000 0.545 277 R N 7.041 127.543 120.500 0.002 0.000 2.221 277 R HA 0.366 4.706 4.340 0.000 0.000 0.327 277 R C -2.206 174.079 176.300 -0.026 0.000 1.033 277 R CA -1.728 54.370 56.100 -0.004 0.000 0.887 277 R CB 0.463 30.758 30.300 -0.008 0.000 1.057 277 R HN 0.350 nan 8.270 nan 0.000 0.455 278 P HA -0.028 nan 4.420 nan 0.000 0.264 278 P C -0.535 176.727 177.300 -0.064 0.000 1.183 278 P CA 0.273 63.320 63.100 -0.088 0.000 0.763 278 P CB 0.577 32.163 31.700 -0.190 0.000 0.807 279 R N 1.432 121.901 120.500 -0.051 0.000 2.486 279 R HA 0.269 4.609 4.340 0.000 0.000 0.286 279 R C 1.225 177.500 176.300 -0.042 0.000 0.999 279 R CA -0.516 55.561 56.100 -0.039 0.000 0.993 279 R CB 0.515 30.798 30.300 -0.029 0.000 1.084 279 R HN 0.403 nan 8.270 nan 0.000 0.487 280 T N 1.491 116.024 114.554 -0.035 0.000 2.708 280 T HA -0.136 4.214 4.350 0.000 0.000 0.266 280 T C 0.413 175.097 174.700 -0.028 0.000 1.037 280 T CA 1.702 63.782 62.100 -0.032 0.000 1.146 280 T CB -0.201 68.651 68.868 -0.026 0.000 0.865 280 T HN 0.803 nan 8.240 nan 0.000 0.435 281 N N -1.497 117.189 118.700 -0.023 0.000 3.339 281 N HA 0.223 4.963 4.740 0.000 0.000 0.275 281 N C 0.068 175.568 175.510 -0.017 0.000 1.514 281 N CA -0.759 52.279 53.050 -0.019 0.000 0.879 281 N CB 0.060 38.537 38.487 -0.016 0.000 1.557 281 N HN -0.087 nan 8.380 nan 0.000 0.524 282 L N -0.721 120.493 121.223 -0.014 0.000 2.201 282 L HA -0.036 4.304 4.340 0.000 0.000 0.212 282 L C 1.352 178.215 176.870 -0.012 0.000 1.105 282 L CA 1.884 56.717 54.840 -0.013 0.000 0.775 282 L CB -0.523 41.529 42.059 -0.011 0.000 0.913 282 L HN 0.914 nan 8.230 nan 0.000 0.440 283 T N -5.982 108.565 114.554 -0.012 0.000 3.105 283 T HA 0.082 4.432 4.350 0.000 0.000 0.253 283 T C 0.652 175.346 174.700 -0.011 0.000 1.047 283 T CA -0.217 61.876 62.100 -0.011 0.000 0.944 283 T CB -0.076 68.786 68.868 -0.009 0.000 1.016 283 T HN -0.059 nan 8.240 nan 0.000 0.544 284 T N 3.976 118.522 114.554 -0.013 0.000 2.762 284 T HA 0.528 4.878 4.350 0.000 0.000 0.303 284 T C 0.783 175.474 174.700 -0.014 0.000 0.977 284 T CA -0.640 61.452 62.100 -0.013 0.000 0.961 284 T CB 0.899 69.757 68.868 -0.015 0.000 0.944 284 T HN 0.425 nan 8.240 nan 0.000 0.481 285 V N 0.000 119.907 119.914 -0.012 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556