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 1bhj_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.076 176.094 -0.031 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 1 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 2 D N 1.307 121.679 120.400 -0.047 0.000 2.855 2 D HA 0.916 5.555 4.640 -0.001 0.000 0.231 2 D C -0.227 175.999 176.300 -0.123 0.000 1.225 2 D CA 0.343 54.300 54.000 -0.072 0.000 1.074 2 D CB 2.055 42.814 40.800 -0.069 0.000 1.235 2 D HN 0.737 nan 8.370 nan 0.000 0.635 3 S N -1.519 114.072 115.700 -0.180 0.000 2.712 3 S HA 0.460 4.930 4.470 -0.001 0.000 0.279 3 S C -2.247 172.143 174.600 -0.350 0.000 1.025 3 S CA -0.319 57.678 58.200 -0.339 0.000 0.861 3 S CB 0.456 63.326 63.200 -0.550 0.000 1.091 3 S HN 0.689 nan 8.310 nan 0.000 0.457 4 V N 1.188 120.847 119.914 -0.425 0.000 3.557 4 V HA 0.426 4.545 4.120 -0.001 0.000 0.335 4 V C -1.388 174.607 176.094 -0.165 0.000 1.061 4 V CA -0.789 61.361 62.300 -0.249 0.000 1.507 4 V CB -0.643 31.110 31.823 -0.116 0.000 0.821 4 V HN 0.745 nan 8.190 nan 0.000 0.496 5 Y N 1.892 122.191 120.300 -0.003 0.000 2.677 5 Y HA 0.467 5.016 4.550 -0.001 0.000 0.335 5 Y C 0.987 176.884 175.900 -0.005 0.000 1.162 5 Y CA 0.082 58.179 58.100 -0.004 0.000 1.483 5 Y CB 0.255 38.711 38.460 -0.006 0.000 1.209 5 Y HN 0.846 nan 8.280 nan 0.000 0.528 6 R N 0.954 121.545 120.500 0.152 0.000 2.460 6 R HA 0.380 4.720 4.340 -0.001 0.000 0.303 6 R C 0.795 177.127 176.300 0.052 0.000 0.968 6 R CA -0.322 55.824 56.100 0.077 0.000 0.889 6 R CB 1.054 31.385 30.300 0.051 0.000 1.123 6 R HN 0.646 nan 8.270 nan 0.000 0.455 7 T N 1.773 116.342 114.554 0.024 0.000 2.592 7 T HA -0.184 4.165 4.350 -0.001 0.000 0.267 7 T C 0.383 175.076 174.700 -0.012 0.000 1.060 7 T CA 1.610 63.710 62.100 -0.001 0.000 1.167 7 T CB -0.174 68.684 68.868 -0.018 0.000 0.863 7 T HN 0.470 nan 8.240 nan 0.000 0.431 8 R N 0.467 120.955 120.500 -0.020 0.000 2.740 8 R HA 0.473 4.813 4.340 -0.001 0.000 0.282 8 R C -0.498 175.793 176.300 -0.015 0.000 0.969 8 R CA -0.410 55.674 56.100 -0.026 0.000 0.918 8 R CB 1.733 32.004 30.300 -0.049 0.000 1.175 8 R HN 0.136 nan 8.270 nan 0.000 0.464 9 S N 1.607 117.301 115.700 -0.010 0.000 2.566 9 S HA 0.033 4.503 4.470 -0.001 0.000 0.280 9 S C -0.251 174.348 174.600 -0.002 0.000 1.343 9 S CA -0.341 57.859 58.200 -0.001 0.000 1.036 9 S CB 0.320 63.518 63.200 -0.004 0.000 0.866 9 S HN 0.253 nan 8.310 nan 0.000 0.526 10 L N 2.865 124.096 121.223 0.013 0.000 2.361 10 L HA 0.438 4.777 4.340 -0.001 0.000 0.278 10 L C 1.300 178.180 176.870 0.017 0.000 1.113 10 L CA 1.251 56.109 54.840 0.029 0.000 0.849 10 L CB -0.149 41.939 42.059 0.047 0.000 1.155 10 L HN 0.952 nan 8.230 nan 0.000 0.452 11 G N 2.999 111.808 108.800 0.014 0.000 2.144 11 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.218 11 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.218 11 G C -0.134 174.757 174.900 -0.016 0.000 0.988 11 G CA 0.034 45.135 45.100 0.001 0.000 0.659 11 G HN 0.992 nan 8.290 nan 0.000 0.522 12 V N -2.394 117.505 119.914 -0.024 0.000 2.864 12 V HA 1.029 5.148 4.120 -0.001 0.000 0.314 12 V C 0.146 176.215 176.094 -0.041 0.000 1.073 12 V CA 0.001 62.283 62.300 -0.030 0.000 0.956 12 V CB 1.919 33.727 31.823 -0.026 0.000 1.023 12 V HN 1.839 nan 8.190 nan 0.000 0.435 13 A N 2.861 125.657 122.820 -0.041 0.000 2.387 13 A HA 1.095 5.414 4.320 -0.001 0.000 0.298 13 A C -0.115 177.443 177.584 -0.043 0.000 1.165 13 A CA -0.471 51.538 52.037 -0.047 0.000 0.814 13 A CB 1.733 20.705 19.000 -0.047 0.000 1.357 13 A HN 2.499 nan 8.150 nan 0.000 0.443 14 A N 0.371 123.164 122.820 -0.044 0.000 2.475 14 A HA 0.660 4.980 4.320 -0.001 0.000 0.301 14 A C -0.624 176.937 177.584 -0.039 0.000 1.059 14 A CA -0.642 51.371 52.037 -0.039 0.000 0.710 14 A CB 0.883 19.860 19.000 -0.039 0.000 1.288 14 A HN 0.870 nan 8.150 nan 0.000 0.408 15 E N 0.975 121.154 120.200 -0.036 0.000 2.354 15 E HA 0.449 4.798 4.350 -0.001 0.000 0.269 15 E C 0.838 177.418 176.600 -0.033 0.000 1.036 15 E CA 0.236 56.615 56.400 -0.036 0.000 0.876 15 E CB 0.975 30.654 29.700 -0.034 0.000 1.009 15 E HN 1.928 nan 8.360 nan 0.000 0.416 16 G N 2.785 111.565 108.800 -0.033 0.000 2.308 16 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.221 16 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.221 16 G C 0.344 175.226 174.900 -0.030 0.000 1.032 16 G CA 0.094 45.176 45.100 -0.030 0.000 0.623 16 G HN 0.767 nan 8.290 nan 0.000 0.506 17 I N -0.061 120.488 120.570 -0.035 0.000 2.441 17 I HA 0.727 4.896 4.170 -0.001 0.000 0.295 17 I C -2.147 173.944 176.117 -0.043 0.000 0.994 17 I CA -2.741 58.536 61.300 -0.038 0.000 1.144 17 I CB 1.536 39.511 38.000 -0.042 0.000 1.314 17 I HN -0.112 nan 8.210 nan 0.000 0.445 18 P HA 0.049 nan 4.420 nan 0.000 0.269 18 P C -0.857 176.408 177.300 -0.058 0.000 1.211 18 P CA 0.046 63.121 63.100 -0.042 0.000 0.781 18 P CB 0.359 32.039 31.700 -0.033 0.000 0.877 19 D N 1.563 121.930 120.400 -0.055 0.000 2.372 19 D HA -0.021 4.618 4.640 -0.001 0.000 0.243 19 D C 1.482 177.719 176.300 -0.106 0.000 1.121 19 D CA -0.083 53.876 54.000 -0.068 0.000 0.898 19 D CB 0.491 41.263 40.800 -0.047 0.000 1.202 19 D HN 0.387 nan 8.370 nan 0.000 0.428 20 Q N 1.452 121.155 119.800 -0.163 0.000 2.052 20 Q HA -0.281 4.059 4.340 -0.001 0.000 0.236 20 Q C 1.107 176.824 176.000 -0.472 0.000 1.074 20 Q CA 2.119 57.702 55.803 -0.365 0.000 0.921 20 Q CB -0.558 27.948 28.738 -0.386 0.000 1.038 20 Q HN 0.655 nan 8.270 nan 0.000 0.453 21 Y N -0.888 119.385 120.300 -0.046 0.000 2.607 21 Y HA 0.402 4.952 4.550 -0.001 0.000 0.266 21 Y C 1.689 177.561 175.900 -0.046 0.000 1.178 21 Y CA 0.174 58.246 58.100 -0.047 0.000 1.226 21 Y CB -0.047 38.375 38.460 -0.064 0.000 1.144 21 Y HN 0.251 nan 8.280 nan 0.000 0.528 22 A N -0.078 122.772 122.820 0.050 0.000 2.032 22 A HA -0.256 4.064 4.320 -0.001 0.000 0.221 22 A C 1.289 178.907 177.584 0.056 0.000 1.165 22 A CA 2.375 54.436 52.037 0.040 0.000 0.645 22 A CB -0.302 18.706 19.000 0.014 0.000 0.807 22 A HN 0.397 nan 8.150 nan 0.000 0.453 23 D N -1.709 118.721 120.400 0.049 0.000 2.623 23 D HA 0.359 4.998 4.640 -0.001 0.000 0.252 23 D C 0.718 177.056 176.300 0.065 0.000 1.294 23 D CA 0.499 54.532 54.000 0.054 0.000 0.824 23 D CB -0.098 40.723 40.800 0.034 0.000 1.070 23 D HN 0.338 nan 8.370 nan 0.000 0.487 24 G N 0.028 108.879 108.800 0.085 0.000 2.667 24 G HA2 0.014 3.973 3.960 -0.001 0.000 0.250 24 G HA3 0.014 3.973 3.960 -0.001 0.000 0.250 24 G C 0.753 175.702 174.900 0.082 0.000 1.212 24 G CA -0.316 44.839 45.100 0.091 0.000 0.874 24 G HN 0.165 nan 8.290 nan 0.000 0.561 25 E N -0.229 120.020 120.200 0.082 0.000 2.516 25 E HA 0.120 4.469 4.350 -0.001 0.000 0.199 25 E C 2.223 178.890 176.600 0.111 0.000 1.069 25 E CA 1.053 57.505 56.400 0.088 0.000 0.876 25 E CB 0.001 29.751 29.700 0.084 0.000 0.843 25 E HN 0.458 nan 8.360 nan 0.000 0.530 26 A N -0.144 122.742 122.820 0.111 0.000 1.997 26 A HA 0.292 4.611 4.320 -0.001 0.000 0.212 26 A C 2.206 179.861 177.584 0.118 0.000 1.178 26 A CA 0.838 52.963 52.037 0.147 0.000 0.698 26 A CB -0.198 18.873 19.000 0.119 0.000 0.842 26 A HN 0.309 nan 8.150 nan 0.000 0.458 27 A N 0.298 123.166 122.820 0.081 0.000 1.930 27 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 27 A C 2.153 179.842 177.584 0.175 0.000 1.176 27 A CA 1.201 53.297 52.037 0.098 0.000 0.632 27 A CB -0.365 18.672 19.000 0.061 0.000 0.819 27 A HN 0.491 nan 8.150 nan 0.000 0.445 28 R N -0.167 120.404 120.500 0.118 0.000 2.091 28 R HA -0.130 4.210 4.340 -0.001 0.000 0.238 28 R C 2.017 178.353 176.300 0.060 0.000 1.136 28 R CA 1.772 57.928 56.100 0.094 0.000 0.959 28 R CB -0.652 29.693 30.300 0.075 0.000 0.856 28 R HN 0.505 nan 8.270 nan 0.000 0.437 29 V N -1.497 118.449 119.914 0.053 0.000 2.255 29 V HA -0.180 3.940 4.120 -0.001 0.000 0.243 29 V C 1.976 177.944 176.094 -0.209 0.000 1.038 29 V CA 1.422 63.722 62.300 0.000 0.000 1.008 29 V CB -1.180 30.726 31.823 0.139 0.000 0.645 29 V HN 0.476 nan 8.190 nan 0.000 0.449 30 W N 0.997 121.881 121.300 -0.692 0.000 2.313 30 W HA -0.254 4.405 4.660 -0.001 0.000 0.293 30 W C 2.423 178.710 176.519 -0.388 0.000 1.216 30 W CA 2.356 59.100 57.345 -1.003 0.000 1.223 30 W CB -0.164 28.826 29.460 -0.782 0.000 1.138 30 W HN 0.263 nan 8.180 nan 0.000 0.535 31 Q N 0.006 119.717 119.800 -0.149 0.000 2.046 31 Q HA -0.166 4.173 4.340 -0.001 0.000 0.200 31 Q C 2.101 177.897 176.000 -0.341 0.000 0.975 31 Q CA 1.830 57.479 55.803 -0.257 0.000 0.836 31 Q CB -0.540 28.222 28.738 0.040 0.000 0.896 31 Q HN 0.540 nan 8.270 nan 0.000 0.428 32 L N -1.732 119.376 121.223 -0.192 0.000 2.682 32 L HA 0.133 4.472 4.340 -0.001 0.000 0.240 32 L C 1.044 177.832 176.870 -0.137 0.000 1.178 32 L CA 0.387 55.136 54.840 -0.150 0.000 0.970 32 L CB -0.144 41.878 42.059 -0.061 0.000 1.179 32 L HN 0.105 nan 8.230 nan 0.000 0.435 33 Y N 0.964 121.017 120.300 -0.412 0.000 2.736 33 Y HA 0.258 4.807 4.550 -0.001 0.000 0.272 33 Y C 1.875 177.511 175.900 -0.439 0.000 1.118 33 Y CA 0.489 58.369 58.100 -0.366 0.000 1.248 33 Y CB 0.012 38.200 38.460 -0.452 0.000 1.437 33 Y HN 0.204 nan 8.280 nan 0.000 0.481 34 I N -0.974 119.119 120.570 -0.794 0.000 3.334 34 I HA 0.260 4.430 4.170 -0.001 0.000 0.282 34 I C 1.579 177.291 176.117 -0.674 0.000 1.313 34 I CA 1.584 62.369 61.300 -0.858 0.000 1.396 34 I CB -0.413 36.949 38.000 -1.064 0.000 1.054 34 I HN 0.310 nan 8.210 nan 0.000 0.495 35 G N 0.359 108.824 108.800 -0.559 0.000 2.801 35 G HA2 0.088 4.048 3.960 -0.001 0.000 0.213 35 G HA3 0.088 4.048 3.960 -0.001 0.000 0.213 35 G C -0.014 174.713 174.900 -0.288 0.000 1.052 35 G CA -0.111 44.737 45.100 -0.420 0.000 0.868 35 G HN 0.317 nan 8.290 nan 0.000 0.589 36 D N 0.245 120.488 120.400 -0.263 0.000 2.894 36 D HA 0.338 4.977 4.640 -0.001 0.000 0.248 36 D C 1.115 177.340 176.300 -0.125 0.000 1.291 36 D CA 0.181 54.092 54.000 -0.147 0.000 0.840 36 D CB 1.049 41.800 40.800 -0.081 0.000 1.044 36 D HN 0.134 nan 8.370 nan 0.000 0.484 37 T N -1.115 113.332 114.554 -0.177 0.000 2.966 37 T HA 0.083 4.433 4.350 -0.001 0.000 0.254 37 T C 0.544 175.232 174.700 -0.020 0.000 0.961 37 T CA -0.217 61.821 62.100 -0.104 0.000 0.915 37 T CB 0.226 68.967 68.868 -0.213 0.000 1.186 37 T HN -0.084 nan 8.240 nan 0.000 0.505 38 R N 2.048 122.470 120.500 -0.128 0.000 2.498 38 R HA 0.375 4.715 4.340 -0.001 0.000 0.334 38 R C -0.178 176.203 176.300 0.135 0.000 1.106 38 R CA 0.173 56.251 56.100 -0.036 0.000 0.995 38 R CB -0.133 30.082 30.300 -0.142 0.000 0.989 38 R HN 0.056 nan 8.270 nan 0.000 0.455 39 S N 2.090 117.970 115.700 0.300 0.000 2.751 39 S HA 0.121 4.590 4.470 -0.001 0.000 0.148 39 S C -0.417 174.324 174.600 0.235 0.000 1.057 39 S CA -0.721 57.601 58.200 0.203 0.000 1.103 39 S CB -0.145 63.131 63.200 0.127 0.000 1.709 39 S HN 0.630 nan 8.310 nan 0.000 0.484 40 R N 1.115 121.800 120.500 0.307 0.000 2.503 40 R HA -0.050 4.289 4.340 -0.001 0.000 0.271 40 R C -0.345 175.961 176.300 0.010 0.000 0.960 40 R CA 0.993 57.108 56.100 0.025 0.000 1.104 40 R CB 0.221 30.529 30.300 0.014 0.000 0.879 40 R HN 0.349 nan 8.270 nan 0.000 0.420 41 T N 3.582 118.126 114.554 -0.017 0.000 2.794 41 T HA 0.192 4.542 4.350 -0.001 0.000 0.296 41 T C 1.257 175.969 174.700 0.021 0.000 0.949 41 T CA 0.201 62.322 62.100 0.035 0.000 1.101 41 T CB 1.469 70.376 68.868 0.065 0.000 0.905 41 T HN 0.712 nan 8.240 nan 0.000 0.516 42 A N 4.018 126.839 122.820 0.001 0.000 1.948 42 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 42 A C 2.109 179.660 177.584 -0.055 0.000 1.177 42 A CA 1.715 53.734 52.037 -0.030 0.000 0.636 42 A CB -0.449 18.540 19.000 -0.018 0.000 0.815 42 A HN 0.796 nan 8.150 nan 0.000 0.449 43 E N -1.490 118.693 120.200 -0.029 0.000 2.110 43 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 43 E C 1.792 178.202 176.600 -0.317 0.000 0.988 43 E CA 1.383 57.727 56.400 -0.093 0.000 0.804 43 E CB -0.453 29.284 29.700 0.061 0.000 0.745 43 E HN 0.765 nan 8.360 nan 0.000 0.458 44 Y N 1.704 121.803 120.300 -0.335 0.000 2.092 44 Y HA -0.139 4.410 4.550 -0.001 0.000 0.282 44 Y C 2.091 177.884 175.900 -0.179 0.000 1.126 44 Y CA 1.594 59.484 58.100 -0.350 0.000 1.111 44 Y CB -0.552 37.865 38.460 -0.072 0.000 0.987 44 Y HN -0.141 nan 8.280 nan 0.000 0.489 45 K N 0.268 120.434 120.400 -0.391 0.000 2.015 45 K HA -0.303 4.017 4.320 -0.001 0.000 0.220 45 K C 2.208 178.627 176.600 -0.302 0.000 1.055 45 K CA 2.104 58.144 56.287 -0.413 0.000 0.951 45 K CB -0.704 31.661 32.500 -0.226 0.000 0.725 45 K HN 0.426 nan 8.250 nan 0.000 0.449 46 A N 0.397 123.099 122.820 -0.198 0.000 1.948 46 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 46 A C 1.927 179.418 177.584 -0.155 0.000 1.177 46 A CA 1.828 53.776 52.037 -0.148 0.000 0.636 46 A CB -1.037 17.904 19.000 -0.097 0.000 0.815 46 A HN 0.770 nan 8.150 nan 0.000 0.449 47 W N 0.209 121.295 121.300 -0.357 0.000 2.378 47 W HA -0.077 4.583 4.660 -0.001 0.000 0.313 47 W C 1.676 178.060 176.519 -0.226 0.000 1.197 47 W CA 1.575 58.720 57.345 -0.334 0.000 1.304 47 W CB -0.650 28.442 29.460 -0.613 0.000 1.148 47 W HN 0.255 nan 8.180 nan 0.000 0.494 48 L N 0.719 121.540 121.223 -0.671 0.000 1.989 48 L HA -0.194 4.146 4.340 -0.001 0.000 0.211 48 L C 2.401 178.873 176.870 -0.663 0.000 1.071 48 L CA 1.896 56.146 54.840 -0.984 0.000 0.749 48 L CB -1.603 40.121 42.059 -0.557 0.000 0.890 48 L HN 0.055 nan 8.230 nan 0.000 0.431 49 L N 0.027 121.001 121.223 -0.416 0.000 1.951 49 L HA -0.181 4.159 4.340 -0.001 0.000 0.222 49 L C 2.635 179.388 176.870 -0.196 0.000 1.078 49 L CA 2.267 56.985 54.840 -0.203 0.000 0.778 49 L CB -2.192 39.795 42.059 -0.119 0.000 0.893 49 L HN 0.436 nan 8.230 nan 0.000 0.436 50 G N -0.427 108.245 108.800 -0.212 0.000 2.556 50 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.220 50 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.220 50 G C 1.668 176.460 174.900 -0.180 0.000 1.156 50 G CA 1.406 46.410 45.100 -0.160 0.000 0.766 50 G HN 0.436 nan 8.290 nan 0.000 0.583 51 L N -0.368 120.638 121.223 -0.360 0.000 2.093 51 L HA 0.107 4.447 4.340 -0.001 0.000 0.208 51 L C 2.466 179.144 176.870 -0.320 0.000 1.085 51 L CA 1.484 56.103 54.840 -0.368 0.000 0.755 51 L CB -0.515 41.133 42.059 -0.684 0.000 0.904 51 L HN 0.123 nan 8.230 nan 0.000 0.435 52 L N -0.114 120.912 121.223 -0.329 0.000 2.017 52 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 52 L C 2.828 179.672 176.870 -0.044 0.000 1.073 52 L CA 1.775 56.492 54.840 -0.205 0.000 0.745 52 L CB -0.861 41.062 42.059 -0.226 0.000 0.894 52 L HN 0.294 nan 8.230 nan 0.000 0.432 53 R N -1.324 119.164 120.500 -0.020 0.000 2.062 53 R HA -0.196 4.144 4.340 -0.001 0.000 0.231 53 R C 2.232 178.537 176.300 0.009 0.000 1.136 53 R CA 1.418 57.504 56.100 -0.023 0.000 0.948 53 R CB -0.380 29.901 30.300 -0.032 0.000 0.845 53 R HN 0.334 nan 8.270 nan 0.000 0.430 54 Q N -0.127 119.702 119.800 0.048 0.000 2.082 54 Q HA -0.246 4.094 4.340 -0.001 0.000 0.211 54 Q C 1.157 177.250 176.000 0.156 0.000 1.002 54 Q CA 2.100 57.976 55.803 0.122 0.000 0.868 54 Q CB -0.072 28.795 28.738 0.215 0.000 0.931 54 Q HN 0.487 nan 8.270 nan 0.000 0.414 55 H N -1.594 117.442 119.070 -0.056 0.000 2.539 55 H HA 0.313 4.868 4.556 -0.001 0.000 0.267 55 H C 0.778 176.081 175.328 -0.041 0.000 0.982 55 H CA 0.495 56.519 56.048 -0.039 0.000 1.146 55 H CB 0.175 29.915 29.762 -0.037 0.000 1.382 55 H HN 0.442 nan 8.280 nan 0.000 0.577 56 G N 0.655 109.483 108.800 0.046 0.000 2.356 56 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.296 56 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.296 56 G C -0.097 174.750 174.900 -0.088 0.000 1.022 56 G CA 0.408 45.480 45.100 -0.047 0.000 0.961 56 G HN 0.464 nan 8.290 nan 0.000 0.510 57 C N -0.085 119.162 119.300 -0.089 0.000 2.330 57 C HA 0.646 5.105 4.460 -0.001 0.000 0.344 57 C C 1.416 176.356 174.990 -0.084 0.000 1.273 57 C CA -0.680 58.328 59.018 -0.016 0.000 1.879 57 C CB 0.698 28.460 27.740 0.036 0.000 2.376 57 C HN 0.591 nan 8.230 nan 0.000 0.534 58 H N 0.595 119.764 119.070 0.165 0.000 2.594 58 H HA 0.159 4.715 4.556 -0.001 0.000 0.274 58 H C 0.890 176.357 175.328 0.233 0.000 0.982 58 H CA 0.138 56.309 56.048 0.205 0.000 1.228 58 H CB 0.344 30.150 29.762 0.074 0.000 1.447 58 H HN 0.485 nan 8.280 nan 0.000 0.485 59 R N 2.542 123.219 120.500 0.295 0.000 2.419 59 R HA 0.279 4.619 4.340 -0.001 0.000 0.305 59 R C -0.881 175.644 176.300 0.376 0.000 1.242 59 R CA -0.149 56.109 56.100 0.263 0.000 1.105 59 R CB 0.022 30.386 30.300 0.108 0.000 1.116 59 R HN -0.099 nan 8.270 nan 0.000 0.523 60 V N 4.909 125.024 119.914 0.336 0.000 2.743 60 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 60 V C -0.341 175.868 176.094 0.192 0.000 1.057 60 V CA -0.818 61.609 62.300 0.212 0.000 1.006 60 V CB 1.655 33.474 31.823 -0.008 0.000 1.024 60 V HN 0.504 nan 8.190 nan 0.000 0.473 61 L N 3.037 124.199 121.223 -0.102 0.000 2.404 61 L HA 0.598 4.937 4.340 -0.001 0.000 0.272 61 L C -0.848 175.922 176.870 -0.167 0.000 0.980 61 L CA -0.157 54.447 54.840 -0.393 0.000 0.836 61 L CB 1.666 42.994 42.059 -1.218 0.000 1.238 61 L HN 0.649 nan 8.230 nan 0.000 0.408 62 D N 3.746 124.121 120.400 -0.042 0.000 2.479 62 D HA 0.155 4.794 4.640 -0.001 0.000 0.218 62 D C 0.985 177.337 176.300 0.087 0.000 1.131 62 D CA -0.149 53.880 54.000 0.049 0.000 0.916 62 D CB 1.114 41.985 40.800 0.117 0.000 1.022 62 D HN 0.435 nan 8.370 nan 0.000 0.515 63 V N 1.729 121.712 119.914 0.116 0.000 3.592 63 V HA 0.379 4.498 4.120 -0.001 0.000 0.272 63 V C 0.893 177.261 176.094 0.456 0.000 1.228 63 V CA 0.670 63.126 62.300 0.260 0.000 1.173 63 V CB -0.637 31.366 31.823 0.300 0.000 0.873 63 V HN 0.485 nan 8.190 nan 0.000 0.476 64 A N -1.348 121.672 122.820 0.334 0.000 3.045 64 A HA 0.395 4.714 4.320 -0.001 0.000 0.244 64 A C 1.136 178.854 177.584 0.224 0.000 0.917 64 A CA 0.376 52.630 52.037 0.361 0.000 1.075 64 A CB -0.251 19.022 19.000 0.455 0.000 1.202 64 A HN 0.431 nan 8.150 nan 0.000 0.486 65 C N 0.027 119.430 119.300 0.172 0.000 2.336 65 C HA 0.194 4.653 4.460 -0.001 0.000 0.278 65 C C 2.364 177.434 174.990 0.134 0.000 1.172 65 C CA 2.697 61.807 59.018 0.153 0.000 1.779 65 C CB -1.012 26.798 27.740 0.116 0.000 1.986 65 C HN 2.178 nan 8.230 nan 0.000 0.430 66 G N -0.958 107.905 108.800 0.105 0.000 2.514 66 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.265 66 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.265 66 G C 0.873 175.822 174.900 0.083 0.000 1.150 66 G CA 1.480 46.630 45.100 0.083 0.000 0.959 66 G HN 1.475 nan 8.290 nan 0.000 0.556 67 T N -0.570 114.000 114.554 0.026 0.000 3.163 67 T HA 0.383 4.732 4.350 -0.001 0.000 0.260 67 T C 2.607 177.382 174.700 0.125 0.000 1.156 67 T CA 1.681 63.803 62.100 0.036 0.000 1.072 67 T CB -0.220 68.559 68.868 -0.149 0.000 0.937 67 T HN 2.776 nan 8.240 nan 0.000 0.528 68 G N 1.057 109.951 108.800 0.157 0.000 2.184 68 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.264 68 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.264 68 G C 1.080 176.146 174.900 0.277 0.000 0.975 68 G CA 0.685 45.963 45.100 0.297 0.000 0.642 68 G HN 1.270 nan 8.290 nan 0.000 0.536 69 V N -2.112 117.887 119.914 0.141 0.000 2.660 69 V HA -0.124 3.996 4.120 -0.001 0.000 0.257 69 V C 2.118 178.366 176.094 0.256 0.000 1.088 69 V CA 2.582 64.964 62.300 0.137 0.000 1.106 69 V CB -0.377 31.397 31.823 -0.083 0.000 0.686 69 V HN 0.292 nan 8.190 nan 0.000 0.481 70 D N 1.003 121.560 120.400 0.262 0.000 2.084 70 D HA -0.052 4.587 4.640 -0.001 0.000 0.199 70 D C 2.524 178.907 176.300 0.138 0.000 0.981 70 D CA 1.934 56.103 54.000 0.282 0.000 0.841 70 D CB -0.411 40.540 40.800 0.251 0.000 0.997 70 D HN 0.482 nan 8.370 nan 0.000 0.454 71 S N 0.538 116.326 115.700 0.148 0.000 2.374 71 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 71 S C 2.172 176.609 174.600 -0.270 0.000 1.037 71 S CA 0.581 58.809 58.200 0.047 0.000 1.024 71 S CB -0.357 63.073 63.200 0.384 0.000 0.861 71 S HN 0.276 nan 8.310 nan 0.000 0.456 72 I N 1.619 122.057 120.570 -0.219 0.000 2.399 72 I HA -0.277 3.892 4.170 -0.001 0.000 0.254 72 I C 2.373 178.346 176.117 -0.239 0.000 1.146 72 I CA 1.479 62.558 61.300 -0.369 0.000 1.412 72 I CB -0.367 37.665 38.000 0.053 0.000 1.076 72 I HN 0.469 nan 8.210 nan 0.000 0.432 73 M N -0.645 118.887 119.600 -0.115 0.000 2.435 73 M HA 0.010 4.490 4.480 -0.001 0.000 0.265 73 M C 1.849 178.100 176.300 -0.081 0.000 1.104 73 M CA 1.528 56.784 55.300 -0.072 0.000 1.140 73 M CB -0.058 32.516 32.600 -0.043 0.000 1.372 73 M HN 0.016 nan 8.290 nan 0.000 0.456 74 L N 0.172 121.322 121.223 -0.121 0.000 2.072 74 L HA -0.053 4.286 4.340 -0.001 0.000 0.205 74 L C 2.506 179.407 176.870 0.053 0.000 1.079 74 L CA 0.687 55.536 54.840 0.015 0.000 0.752 74 L CB -0.629 41.301 42.059 -0.215 0.000 0.906 74 L HN 0.238 nan 8.230 nan 0.000 0.436 75 V N 0.238 119.961 119.914 -0.318 0.000 2.220 75 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 75 V C 2.321 178.183 176.094 -0.386 0.000 1.049 75 V CA 2.001 63.964 62.300 -0.561 0.000 1.003 75 V CB -0.642 30.390 31.823 -1.318 0.000 0.634 75 V HN 0.460 nan 8.190 nan 0.000 0.444 76 E N -0.165 119.829 120.200 -0.344 0.000 2.187 76 E HA -0.230 4.120 4.350 -0.001 0.000 0.199 76 E C 1.630 178.187 176.600 -0.071 0.000 1.004 76 E CA 1.171 57.503 56.400 -0.113 0.000 0.813 76 E CB -0.116 29.584 29.700 -0.001 0.000 0.736 76 E HN 0.554 nan 8.360 nan 0.000 0.468 77 E N -0.597 119.577 120.200 -0.043 0.000 2.368 77 E HA 0.070 4.419 4.350 -0.001 0.000 0.188 77 E C 0.981 177.433 176.600 -0.246 0.000 1.061 77 E CA 0.416 56.779 56.400 -0.061 0.000 0.933 77 E CB 0.508 30.273 29.700 0.110 0.000 1.091 77 E HN 0.393 nan 8.360 nan 0.000 0.458 78 G N 0.911 109.601 108.800 -0.183 0.000 2.184 78 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.264 78 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.264 78 G C 0.236 175.010 174.900 -0.210 0.000 0.975 78 G CA 0.135 45.107 45.100 -0.214 0.000 0.642 78 G HN 0.270 nan 8.290 nan 0.000 0.536 79 F N 1.332 121.244 119.950 -0.064 0.000 2.496 79 F HA 0.477 5.003 4.527 -0.001 0.000 0.344 79 F C 1.458 177.253 175.800 -0.009 0.000 1.155 79 F CA 0.545 58.534 58.000 -0.018 0.000 1.302 79 F CB 1.040 40.007 39.000 -0.055 0.000 1.159 79 F HN -0.029 nan 8.300 nan 0.000 0.595 80 S N 2.113 117.965 115.700 0.253 0.000 3.869 80 S HA 0.319 4.789 4.470 -0.001 0.000 0.241 80 S C -0.505 174.236 174.600 0.235 0.000 1.363 80 S CA -0.593 57.717 58.200 0.183 0.000 0.894 80 S CB -0.705 62.589 63.200 0.156 0.000 1.519 80 S HN 0.328 nan 8.310 nan 0.000 0.470 81 V N 3.396 123.429 119.914 0.198 0.000 2.546 81 V HA 0.565 4.684 4.120 -0.001 0.000 0.284 81 V C 0.669 176.984 176.094 0.368 0.000 1.050 81 V CA -0.728 61.710 62.300 0.230 0.000 0.981 81 V CB 1.344 33.221 31.823 0.089 0.000 0.990 81 V HN 0.668 nan 8.190 nan 0.000 0.474 82 T N 0.750 115.513 114.554 0.348 0.000 2.906 82 T HA 0.497 4.846 4.350 -0.001 0.000 0.302 82 T C -0.467 174.357 174.700 0.206 0.000 1.002 82 T CA -0.478 61.812 62.100 0.315 0.000 0.988 82 T CB 1.095 70.184 68.868 0.368 0.000 0.972 82 T HN 0.593 nan 8.240 nan 0.000 0.447 83 S N 3.224 119.054 115.700 0.216 0.000 2.429 83 S HA 0.706 5.176 4.470 -0.001 0.000 0.302 83 S C -0.106 174.526 174.600 0.054 0.000 1.115 83 S CA -0.736 57.560 58.200 0.159 0.000 1.095 83 S CB 1.468 64.836 63.200 0.280 0.000 0.987 83 S HN 0.757 nan 8.310 nan 0.000 0.474 84 V N 2.519 122.469 119.914 0.061 0.000 3.113 84 V HA 0.730 4.850 4.120 -0.001 0.000 0.316 84 V C -0.701 175.420 176.094 0.044 0.000 1.125 84 V CA -0.511 61.811 62.300 0.037 0.000 1.026 84 V CB 2.268 34.116 31.823 0.042 0.000 1.080 84 V HN 0.949 nan 8.190 nan 0.000 0.444 85 D N -0.237 120.159 120.400 -0.007 0.000 2.742 85 D HA 0.469 5.108 4.640 -0.001 0.000 0.262 85 D C 0.080 176.313 176.300 -0.113 0.000 1.240 85 D CA 0.237 54.204 54.000 -0.055 0.000 0.752 85 D CB 2.281 43.073 40.800 -0.012 0.000 1.290 85 D HN 0.546 nan 8.370 nan 0.000 0.420 86 A N 0.724 123.428 122.820 -0.193 0.000 2.014 86 A HA 0.175 4.494 4.320 -0.001 0.000 0.210 86 A C 0.948 178.461 177.584 -0.119 0.000 1.188 86 A CA 0.802 52.730 52.037 -0.183 0.000 0.731 86 A CB 0.025 18.855 19.000 -0.283 0.000 0.858 86 A HN 0.293 nan 8.150 nan 0.000 0.464 87 S N 0.473 116.114 115.700 -0.099 0.000 2.448 87 S HA 0.166 4.636 4.470 -0.001 0.000 0.279 87 S C 0.095 174.689 174.600 -0.009 0.000 1.195 87 S CA -0.473 57.698 58.200 -0.047 0.000 1.051 87 S CB 0.340 63.529 63.200 -0.019 0.000 0.948 87 S HN 0.352 nan 8.310 nan 0.000 0.493 88 D N 3.850 124.241 120.400 -0.015 0.000 2.277 88 D HA -0.024 4.615 4.640 -0.001 0.000 0.208 88 D C 1.456 177.769 176.300 0.021 0.000 0.962 88 D CA 0.688 54.681 54.000 -0.011 0.000 0.865 88 D CB 0.193 40.974 40.800 -0.031 0.000 0.939 88 D HN 0.641 nan 8.370 nan 0.000 0.510 89 K N -0.171 120.266 120.400 0.061 0.000 2.362 89 K HA -0.038 4.281 4.320 -0.001 0.000 0.200 89 K C 1.878 178.655 176.600 0.295 0.000 1.046 89 K CA 0.492 56.864 56.287 0.142 0.000 0.952 89 K CB 0.187 32.774 32.500 0.146 0.000 0.753 89 K HN -0.019 nan 8.250 nan 0.000 0.466 90 M N -0.650 119.097 119.600 0.244 0.000 2.398 90 M HA 0.000 4.480 4.480 -0.001 0.000 0.261 90 M C 1.393 177.827 176.300 0.223 0.000 1.125 90 M CA 0.652 56.119 55.300 0.279 0.000 1.183 90 M CB 0.075 32.778 32.600 0.171 0.000 1.322 90 M HN 0.031 nan 8.290 nan 0.000 0.467 91 L N 1.048 122.331 121.223 0.100 0.000 2.042 91 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 91 L C 2.241 179.121 176.870 0.017 0.000 1.076 91 L CA 1.989 56.852 54.840 0.039 0.000 0.749 91 L CB -1.013 41.036 42.059 -0.016 0.000 0.893 91 L HN 0.390 nan 8.230 nan 0.000 0.432 92 K N -1.494 118.888 120.400 -0.029 0.000 2.207 92 K HA -0.288 4.031 4.320 -0.001 0.000 0.208 92 K C 1.928 178.422 176.600 -0.177 0.000 1.046 92 K CA 2.156 58.352 56.287 -0.152 0.000 0.929 92 K CB -0.469 31.870 32.500 -0.269 0.000 0.720 92 K HN 0.329 nan 8.250 nan 0.000 0.463 93 Y N -0.235 120.068 120.300 0.006 0.000 2.420 93 Y HA 0.151 4.701 4.550 -0.001 0.000 0.292 93 Y C 2.446 178.374 175.900 0.047 0.000 1.119 93 Y CA 0.709 58.820 58.100 0.018 0.000 1.229 93 Y CB -0.035 38.423 38.460 -0.002 0.000 1.026 93 Y HN 0.240 nan 8.280 nan 0.000 0.554 94 A N -0.113 122.806 122.820 0.164 0.000 1.930 94 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 94 A C 1.918 179.504 177.584 0.004 0.000 1.176 94 A CA 1.091 53.193 52.037 0.109 0.000 0.632 94 A CB -0.869 18.124 19.000 -0.012 0.000 0.819 94 A HN 0.429 nan 8.150 nan 0.000 0.445 95 L N -0.695 120.504 121.223 -0.041 0.000 2.395 95 L HA 0.035 4.374 4.340 -0.001 0.000 0.218 95 L C 2.286 179.210 176.870 0.090 0.000 1.130 95 L CA 1.346 56.170 54.840 -0.028 0.000 0.826 95 L CB -0.278 41.741 42.059 -0.067 0.000 0.941 95 L HN 0.345 nan 8.230 nan 0.000 0.451 96 K N 0.556 121.008 120.400 0.085 0.000 2.228 96 K HA -0.186 4.133 4.320 -0.001 0.000 0.202 96 K C 2.077 178.793 176.600 0.194 0.000 1.051 96 K CA 1.074 57.428 56.287 0.111 0.000 0.960 96 K CB 0.296 32.824 32.500 0.046 0.000 0.743 96 K HN 0.206 nan 8.250 nan 0.000 0.458 97 E N 0.759 121.095 120.200 0.227 0.000 2.060 97 E HA -0.113 4.236 4.350 -0.001 0.000 0.189 97 E C 2.004 178.783 176.600 0.298 0.000 0.974 97 E CA 0.813 57.364 56.400 0.251 0.000 0.808 97 E CB -0.071 29.822 29.700 0.322 0.000 0.768 97 E HN 0.210 nan 8.360 nan 0.000 0.453 98 R N -0.018 120.744 120.500 0.436 0.000 2.094 98 R HA -0.199 4.140 4.340 -0.001 0.000 0.239 98 R C 2.318 178.817 176.300 0.331 0.000 1.137 98 R CA 1.978 58.403 56.100 0.542 0.000 0.943 98 R CB -0.910 29.623 30.300 0.387 0.000 0.850 98 R HN 0.501 nan 8.270 nan 0.000 0.433 99 W N 1.728 123.097 121.300 0.115 0.000 2.318 99 W HA -0.273 4.386 4.660 -0.001 0.000 0.313 99 W C 1.424 177.967 176.519 0.040 0.000 1.221 99 W CA 1.890 59.273 57.345 0.064 0.000 1.266 99 W CB -0.575 28.902 29.460 0.029 0.000 1.150 99 W HN 0.249 nan 8.180 nan 0.000 0.496 100 N N 0.473 119.255 118.700 0.137 0.000 2.091 100 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 100 N C 1.298 176.717 175.510 -0.153 0.000 1.021 100 N CA 2.017 55.069 53.050 0.003 0.000 0.862 100 N CB -0.544 37.971 38.487 0.047 0.000 1.018 100 N HN 0.293 nan 8.380 nan 0.000 0.429 101 R N 0.362 120.748 120.500 -0.189 0.000 2.586 101 R HA 0.232 4.572 4.340 -0.001 0.000 0.336 101 R C 1.309 177.499 176.300 -0.183 0.000 1.060 101 R CA -0.207 55.701 56.100 -0.321 0.000 1.079 101 R CB 0.341 30.177 30.300 -0.774 0.000 1.317 101 R HN 0.259 nan 8.270 nan 0.000 0.568 102 R N 1.045 121.443 120.500 -0.170 0.000 2.200 102 R HA -0.071 4.269 4.340 -0.001 0.000 0.234 102 R C 0.636 176.870 176.300 -0.111 0.000 1.127 102 R CA 1.083 57.111 56.100 -0.119 0.000 0.989 102 R CB 0.044 30.117 30.300 -0.378 0.000 0.869 102 R HN -0.124 nan 8.270 nan 0.000 0.459 103 K N 1.601 121.905 120.400 -0.160 0.000 2.569 103 K HA 0.105 4.425 4.320 -0.001 0.000 0.193 103 K C -0.418 176.153 176.600 -0.048 0.000 1.026 103 K CA 0.419 56.638 56.287 -0.113 0.000 1.093 103 K CB 0.076 32.496 32.500 -0.133 0.000 0.849 103 K HN 0.469 nan 8.250 nan 0.000 0.509 104 E N 0.207 120.410 120.200 0.005 0.000 2.158 104 E HA 0.136 4.485 4.350 -0.001 0.000 0.271 104 E C -1.974 174.703 176.600 0.127 0.000 0.911 104 E CA -2.112 54.335 56.400 0.077 0.000 0.767 104 E CB 1.675 31.463 29.700 0.147 0.000 1.120 104 E HN -0.198 nan 8.360 nan 0.000 0.405 105 P HA -0.258 nan 4.420 nan 0.000 0.215 105 P C 1.045 178.402 177.300 0.095 0.000 1.157 105 P CA 1.496 64.640 63.100 0.074 0.000 0.874 105 P CB 0.236 31.961 31.700 0.041 0.000 0.790 106 A N -1.021 121.853 122.820 0.090 0.000 1.841 106 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 106 A C 2.108 179.713 177.584 0.034 0.000 1.199 106 A CA 1.741 53.789 52.037 0.019 0.000 0.621 106 A CB -1.879 17.087 19.000 -0.055 0.000 0.835 106 A HN 0.062 nan 8.150 nan 0.000 0.445 107 F N 0.158 120.135 119.950 0.045 0.000 2.091 107 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 107 F C 2.154 178.095 175.800 0.236 0.000 1.103 107 F CA 2.170 60.258 58.000 0.148 0.000 1.228 107 F CB -0.592 38.480 39.000 0.120 0.000 0.984 107 F HN 0.420 nan 8.300 nan 0.000 0.477 108 D N 0.088 120.672 120.400 0.307 0.000 2.133 108 D HA -0.179 4.460 4.640 -0.001 0.000 0.195 108 D C 1.752 178.174 176.300 0.203 0.000 0.997 108 D CA 1.241 55.367 54.000 0.209 0.000 0.840 108 D CB 0.006 40.877 40.800 0.118 0.000 0.947 108 D HN -0.030 nan 8.370 nan 0.000 0.452 109 K N -0.331 120.176 120.400 0.178 0.000 2.525 109 K HA -0.046 4.273 4.320 -0.001 0.000 0.192 109 K C 0.049 176.794 176.600 0.242 0.000 1.029 109 K CA -0.181 56.202 56.287 0.160 0.000 1.029 109 K CB -0.413 32.149 32.500 0.103 0.000 0.814 109 K HN 0.336 nan 8.250 nan 0.000 0.503 110 W N 2.342 123.668 121.300 0.043 0.000 2.446 110 W HA 0.075 4.735 4.660 -0.001 0.000 0.316 110 W C -0.472 176.092 176.519 0.074 0.000 1.376 110 W CA -0.971 56.396 57.345 0.036 0.000 1.300 110 W CB 0.212 29.677 29.460 0.009 0.000 1.351 110 W HN -0.356 nan 8.180 nan 0.000 0.530 111 V N 9.529 129.593 119.914 0.250 0.000 2.385 111 V HA 0.235 4.354 4.120 -0.001 0.000 0.269 111 V C 0.256 176.259 176.094 -0.152 0.000 1.043 111 V CA -0.488 61.841 62.300 0.049 0.000 0.906 111 V CB 0.573 32.480 31.823 0.139 0.000 0.995 111 V HN 0.253 nan 8.190 nan 0.000 0.467 112 I N 5.060 125.476 120.570 -0.256 0.000 2.437 112 I HA 0.466 4.636 4.170 -0.001 0.000 0.279 112 I C -0.054 175.982 176.117 -0.135 0.000 1.028 112 I CA -0.382 60.739 61.300 -0.297 0.000 1.142 112 I CB 1.388 39.090 38.000 -0.497 0.000 1.266 112 I HN 0.492 nan 8.210 nan 0.000 0.461 113 E N 4.473 124.633 120.200 -0.067 0.000 2.518 113 E HA 0.568 4.917 4.350 -0.001 0.000 0.248 113 E C -0.785 175.796 176.600 -0.032 0.000 1.028 113 E CA -0.835 55.546 56.400 -0.031 0.000 0.922 113 E CB 1.061 30.767 29.700 0.010 0.000 1.299 113 E HN 0.362 nan 8.360 nan 0.000 0.457 114 E N -0.429 119.757 120.200 -0.022 0.000 2.210 114 E HA 0.759 5.109 4.350 -0.001 0.000 0.266 114 E C -1.174 175.413 176.600 -0.021 0.000 0.883 114 E CA -0.801 55.581 56.400 -0.030 0.000 0.761 114 E CB 2.089 31.768 29.700 -0.034 0.000 1.156 114 E HN 0.490 nan 8.360 nan 0.000 0.412 115 A N 2.907 125.705 122.820 -0.037 0.000 2.597 115 A HA 0.636 4.955 4.320 -0.001 0.000 0.292 115 A C -1.648 175.885 177.584 -0.085 0.000 1.057 115 A CA -0.848 51.172 52.037 -0.028 0.000 0.674 115 A CB 1.602 20.612 19.000 0.017 0.000 1.278 115 A HN 0.429 nan 8.150 nan 0.000 0.416 116 N N 0.417 119.082 118.700 -0.059 0.000 2.284 116 N HA 0.305 5.045 4.740 -0.001 0.000 0.300 116 N C 0.421 175.953 175.510 0.038 0.000 1.047 116 N CA -0.680 52.300 53.050 -0.117 0.000 0.821 116 N CB 0.897 39.338 38.487 -0.076 0.000 1.337 116 N HN 0.647 nan 8.380 nan 0.000 0.482 117 W N 2.483 123.821 121.300 0.062 0.000 2.325 117 W HA -0.092 4.567 4.660 -0.001 0.000 0.299 117 W C 1.518 178.078 176.519 0.068 0.000 1.215 117 W CA 0.540 57.935 57.345 0.084 0.000 1.244 117 W CB -0.646 28.899 29.460 0.142 0.000 1.140 117 W HN 0.537 nan 8.180 nan 0.000 0.523 118 L N 0.162 121.541 121.223 0.261 0.000 2.610 118 L HA -0.009 4.331 4.340 -0.001 0.000 0.232 118 L C 1.699 178.633 176.870 0.106 0.000 1.149 118 L CA 1.501 56.439 54.840 0.163 0.000 0.872 118 L CB -0.846 41.282 42.059 0.115 0.000 0.992 118 L HN -0.023 nan 8.230 nan 0.000 0.447 119 T N -6.073 108.542 114.554 0.101 0.000 3.087 119 T HA 0.111 4.461 4.350 -0.001 0.000 0.283 119 T C 1.331 176.079 174.700 0.079 0.000 0.956 119 T CA -0.326 61.816 62.100 0.070 0.000 0.894 119 T CB 0.078 68.971 68.868 0.041 0.000 1.160 119 T HN -0.037 nan 8.240 nan 0.000 0.532 120 L N 2.679 123.971 121.223 0.114 0.000 2.123 120 L HA -0.167 4.172 4.340 -0.001 0.000 0.217 120 L C 1.677 178.604 176.870 0.095 0.000 1.081 120 L CA 1.905 56.816 54.840 0.118 0.000 0.772 120 L CB -0.873 41.285 42.059 0.166 0.000 0.890 120 L HN 0.233 nan 8.230 nan 0.000 0.437 121 D N -0.050 120.399 120.400 0.082 0.000 2.120 121 D HA -0.191 4.449 4.640 -0.001 0.000 0.191 121 D C 1.269 177.609 176.300 0.067 0.000 0.994 121 D CA 1.939 55.982 54.000 0.071 0.000 0.838 121 D CB -0.193 40.640 40.800 0.056 0.000 0.976 121 D HN 0.471 nan 8.370 nan 0.000 0.447 122 K N -0.080 120.354 120.400 0.056 0.000 2.758 122 K HA 0.329 4.648 4.320 -0.001 0.000 0.250 122 K C -0.706 175.923 176.600 0.047 0.000 1.268 122 K CA 0.068 56.384 56.287 0.048 0.000 1.228 122 K CB 1.092 33.614 32.500 0.037 0.000 1.715 122 K HN -0.107 nan 8.250 nan 0.000 0.334 123 D N -0.306 120.128 120.400 0.058 0.000 1.927 123 D HA 0.080 4.719 4.640 -0.001 0.000 0.390 123 D C -1.089 175.251 176.300 0.067 0.000 1.045 123 D CA 0.130 54.161 54.000 0.053 0.000 0.947 123 D CB 1.174 42.006 40.800 0.053 0.000 1.818 123 D HN 0.138 nan 8.370 nan 0.000 0.543 124 V N 2.676 122.644 119.914 0.090 0.000 2.569 124 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 124 V C -2.544 173.638 176.094 0.146 0.000 1.044 124 V CA -1.395 60.980 62.300 0.125 0.000 0.874 124 V CB 2.380 34.287 31.823 0.140 0.000 1.002 124 V HN -0.029 nan 8.190 nan 0.000 0.424 125 P HA 0.391 nan 4.420 nan 0.000 0.287 125 P C 0.070 177.455 177.300 0.143 0.000 1.294 125 P CA -0.157 63.011 63.100 0.114 0.000 0.776 125 P CB 2.010 33.754 31.700 0.074 0.000 0.889 126 A N 3.542 126.444 122.820 0.137 0.000 1.909 126 A HA 0.430 4.749 4.320 -0.001 0.000 0.209 126 A C 1.759 179.348 177.584 0.007 0.000 1.247 126 A CA 1.492 53.603 52.037 0.123 0.000 0.660 126 A CB -1.206 17.916 19.000 0.203 0.000 0.910 126 A HN 0.611 nan 8.150 nan 0.000 0.465 127 G N -0.480 108.338 108.800 0.029 0.000 5.266 127 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.262 127 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.262 127 G C 0.884 175.789 174.900 0.007 0.000 1.359 127 G CA 1.112 46.217 45.100 0.009 0.000 0.955 127 G HN 0.438 nan 8.290 nan 0.000 0.754 128 D N 2.173 122.562 120.400 -0.019 0.000 2.423 128 D HA 0.437 5.077 4.640 -0.001 0.000 0.208 128 D C 1.318 177.627 176.300 0.015 0.000 1.068 128 D CA 2.019 56.015 54.000 -0.008 0.000 0.860 128 D CB 0.369 41.151 40.800 -0.031 0.000 0.992 128 D HN 1.679 nan 8.370 nan 0.000 0.504 129 G N 0.357 109.164 108.800 0.013 0.000 2.716 129 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.686 129 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.686 129 G C -0.473 174.485 174.900 0.097 0.000 1.337 129 G CA -0.805 44.373 45.100 0.130 0.000 0.829 129 G HN 0.038 nan 8.290 nan 0.000 0.599 130 F N 0.657 120.646 119.950 0.064 0.000 2.380 130 F HA 0.392 4.919 4.527 -0.001 0.000 0.325 130 F C 1.758 177.598 175.800 0.065 0.000 1.136 130 F CA -0.229 57.811 58.000 0.068 0.000 1.171 130 F CB 0.634 39.675 39.000 0.068 0.000 1.230 130 F HN 0.452 nan 8.300 nan 0.000 0.554 131 D N 0.487 121.037 120.400 0.251 0.000 2.123 131 D HA 0.085 4.724 4.640 -0.001 0.000 0.200 131 D C 0.541 176.921 176.300 0.134 0.000 0.976 131 D CA 1.138 55.236 54.000 0.163 0.000 0.831 131 D CB -0.113 40.773 40.800 0.143 0.000 0.974 131 D HN 0.398 nan 8.370 nan 0.000 0.469 132 A N -0.109 122.793 122.820 0.137 0.000 2.469 132 A HA 0.638 4.958 4.320 -0.001 0.000 0.299 132 A C -1.205 176.400 177.584 0.034 0.000 1.098 132 A CA -0.562 51.504 52.037 0.048 0.000 0.737 132 A CB 2.234 21.210 19.000 -0.040 0.000 1.312 132 A HN -0.089 nan 8.150 nan 0.000 0.414 133 V N 2.468 122.377 119.914 -0.007 0.000 2.559 133 V HA 0.338 4.458 4.120 -0.001 0.000 0.289 133 V C -0.461 175.620 176.094 -0.022 0.000 1.036 133 V CA -0.145 62.131 62.300 -0.040 0.000 0.887 133 V CB 0.848 32.649 31.823 -0.037 0.000 1.022 133 V HN 0.881 nan 8.190 nan 0.000 0.442 134 I N 0.785 121.345 120.570 -0.017 0.000 2.566 134 I HA 0.776 4.945 4.170 -0.001 0.000 0.303 134 I C 0.203 176.354 176.117 0.057 0.000 0.983 134 I CA -0.266 61.053 61.300 0.031 0.000 1.235 134 I CB 1.732 39.757 38.000 0.041 0.000 1.386 134 I HN 0.617 nan 8.210 nan 0.000 0.494 135 C N 6.324 125.670 119.300 0.078 0.000 3.181 135 C HA 0.477 4.937 4.460 -0.001 0.000 0.216 135 C C -0.257 174.794 174.990 0.101 0.000 1.834 135 C CA -0.415 58.665 59.018 0.104 0.000 1.208 135 C CB -1.119 26.642 27.740 0.035 0.000 2.103 135 C HN 0.718 nan 8.230 nan 0.000 0.579 136 L N 1.332 122.583 121.223 0.046 0.000 2.543 136 L HA 0.703 5.042 4.340 -0.001 0.000 0.231 136 L C 1.789 178.533 176.870 -0.210 0.000 1.194 136 L CA 1.629 56.388 54.840 -0.136 0.000 0.823 136 L CB -0.288 41.570 42.059 -0.334 0.000 1.374 136 L HN 0.713 nan 8.230 nan 0.000 0.507 137 G N 0.407 108.878 108.800 -0.548 0.000 2.179 137 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 137 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 137 G C 0.647 175.631 174.900 0.141 0.000 0.977 137 G CA 0.763 45.721 45.100 -0.236 0.000 0.641 137 G HN 0.901 nan 8.290 nan 0.000 0.533 138 N N -1.046 117.777 118.700 0.205 0.000 2.780 138 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 138 N C 1.190 176.817 175.510 0.196 0.000 1.102 138 N CA 1.876 55.104 53.050 0.297 0.000 0.697 138 N CB -1.402 37.293 38.487 0.348 0.000 1.028 138 N HN 0.650 nan 8.380 nan 0.000 0.554 139 S N -0.846 115.008 115.700 0.256 0.000 2.428 139 S HA 0.013 4.483 4.470 -0.001 0.000 0.230 139 S C 1.287 176.152 174.600 0.441 0.000 1.014 139 S CA 0.755 59.173 58.200 0.365 0.000 0.957 139 S CB -0.238 63.298 63.200 0.561 0.000 0.784 139 S HN 0.490 nan 8.310 nan 0.000 0.499 140 F N 2.630 122.694 119.950 0.190 0.000 2.269 140 F HA 0.011 4.538 4.527 -0.001 0.000 0.301 140 F C 2.133 178.008 175.800 0.124 0.000 1.082 140 F CA 0.583 58.603 58.000 0.032 0.000 1.360 140 F CB -0.388 38.502 39.000 -0.183 0.000 1.041 140 F HN 0.192 nan 8.300 nan 0.000 0.512 141 A N -1.433 121.476 122.820 0.148 0.000 2.248 141 A HA -0.121 4.198 4.320 -0.001 0.000 0.210 141 A C 1.549 179.257 177.584 0.207 0.000 1.174 141 A CA 1.159 53.320 52.037 0.206 0.000 0.750 141 A CB -1.249 17.977 19.000 0.377 0.000 0.780 141 A HN 0.645 nan 8.150 nan 0.000 0.478 142 H N -1.650 117.600 119.070 0.300 0.000 2.448 142 H HA 0.148 4.703 4.556 -0.001 0.000 0.292 142 H C 0.616 176.000 175.328 0.092 0.000 1.035 142 H CA 0.295 56.457 56.048 0.190 0.000 1.349 142 H CB 0.137 30.016 29.762 0.195 0.000 1.425 142 H HN 0.441 nan 8.280 nan 0.000 0.539 143 L N 3.512 124.847 121.223 0.185 0.000 2.361 143 L HA 0.249 4.588 4.340 -0.001 0.000 0.278 143 L C -2.540 174.406 176.870 0.126 0.000 1.113 143 L CA -1.863 53.039 54.840 0.103 0.000 0.849 143 L CB 0.608 42.716 42.059 0.082 0.000 1.155 143 L HN -0.107 nan 8.230 nan 0.000 0.452 144 P HA 0.295 nan 4.420 nan 0.000 0.287 144 P C -1.620 175.632 177.300 -0.081 0.000 1.296 144 P CA -0.460 62.696 63.100 0.094 0.000 0.811 144 P CB 0.829 32.541 31.700 0.020 0.000 1.211 145 D N -0.982 119.323 120.400 -0.159 0.000 2.458 145 D HA 0.174 4.814 4.640 -0.001 0.000 0.258 145 D C 1.086 177.256 176.300 -0.218 0.000 1.134 145 D CA -0.438 53.369 54.000 -0.322 0.000 0.915 145 D CB 0.257 40.843 40.800 -0.357 0.000 1.028 145 D HN 0.180 nan 8.370 nan 0.000 0.508 146 S N 3.351 118.972 115.700 -0.131 0.000 2.345 146 S HA -0.148 4.321 4.470 -0.001 0.000 0.220 146 S C 1.811 176.410 174.600 -0.001 0.000 1.031 146 S CA 0.454 58.617 58.200 -0.061 0.000 0.996 146 S CB -0.205 62.966 63.200 -0.048 0.000 0.882 146 S HN 0.285 nan 8.310 nan 0.000 0.445 147 K N 1.152 121.540 120.400 -0.019 0.000 2.160 147 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 147 K C 1.733 178.368 176.600 0.057 0.000 1.047 147 K CA 1.172 57.462 56.287 0.006 0.000 0.930 147 K CB -1.003 31.485 32.500 -0.019 0.000 0.720 147 K HN 0.777 nan 8.250 nan 0.000 0.450 148 G N 1.759 110.624 108.800 0.109 0.000 2.175 148 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.244 148 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.244 148 G C 0.222 175.196 174.900 0.124 0.000 0.982 148 G CA 0.650 45.892 45.100 0.236 0.000 0.641 148 G HN 0.494 nan 8.290 nan 0.000 0.527 149 D N 0.371 120.796 120.400 0.043 0.000 2.440 149 D HA 0.173 4.813 4.640 -0.001 0.000 0.216 149 D C 1.320 177.609 176.300 -0.018 0.000 1.150 149 D CA 0.544 54.557 54.000 0.022 0.000 0.832 149 D CB -0.680 40.127 40.800 0.012 0.000 0.992 149 D HN 0.676 nan 8.370 nan 0.000 0.502 150 Q N 0.363 120.098 119.800 -0.108 0.000 2.405 150 Q HA -0.296 4.043 4.340 -0.001 0.000 0.265 150 Q C 1.042 176.946 176.000 -0.160 0.000 1.096 150 Q CA 0.980 56.597 55.803 -0.310 0.000 0.982 150 Q CB -2.695 25.976 28.738 -0.111 0.000 1.426 150 Q HN 0.509 nan 8.270 nan 0.000 0.527 151 S N -0.485 115.157 115.700 -0.097 0.000 2.400 151 S HA -0.216 4.254 4.470 -0.001 0.000 0.232 151 S C 1.484 176.076 174.600 -0.014 0.000 1.025 151 S CA 1.354 59.535 58.200 -0.031 0.000 0.993 151 S CB -0.012 63.175 63.200 -0.021 0.000 0.808 151 S HN 0.561 nan 8.310 nan 0.000 0.478 152 E N 0.267 120.426 120.200 -0.068 0.000 2.112 152 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 152 E C 2.025 178.704 176.600 0.131 0.000 0.979 152 E CA 0.906 57.308 56.400 0.002 0.000 0.814 152 E CB -0.216 29.455 29.700 -0.048 0.000 0.762 152 E HN 0.595 nan 8.360 nan 0.000 0.460 153 H N 0.952 120.053 119.070 0.051 0.000 2.319 153 H HA -0.043 4.512 4.556 -0.001 0.000 0.299 153 H C 2.118 177.564 175.328 0.196 0.000 1.092 153 H CA 1.182 57.328 56.048 0.163 0.000 1.302 153 H CB -0.144 29.672 29.762 0.089 0.000 1.373 153 H HN 0.054 nan 8.280 nan 0.000 0.497 154 R N -0.339 120.297 120.500 0.227 0.000 2.092 154 R HA -0.091 4.249 4.340 -0.001 0.000 0.231 154 R C 2.303 178.655 176.300 0.088 0.000 1.119 154 R CA 0.886 57.059 56.100 0.122 0.000 0.970 154 R CB -0.327 30.020 30.300 0.079 0.000 0.864 154 R HN 0.130 nan 8.270 nan 0.000 0.440 155 L N 0.715 121.999 121.223 0.102 0.000 2.027 155 L HA -0.068 4.272 4.340 -0.001 0.000 0.206 155 L C 2.234 179.176 176.870 0.120 0.000 1.074 155 L CA 1.914 56.807 54.840 0.087 0.000 0.745 155 L CB -0.709 41.400 42.059 0.084 0.000 0.898 155 L HN 0.114 nan 8.230 nan 0.000 0.433 156 A N -0.652 122.292 122.820 0.208 0.000 1.883 156 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 156 A C 2.106 179.751 177.584 0.102 0.000 1.186 156 A CA 2.003 54.211 52.037 0.284 0.000 0.624 156 A CB -0.904 18.393 19.000 0.495 0.000 0.822 156 A HN 0.412 nan 8.150 nan 0.000 0.444 157 L N -0.141 121.097 121.223 0.024 0.000 2.141 157 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 157 L C 2.332 179.065 176.870 -0.229 0.000 1.094 157 L CA 1.952 56.668 54.840 -0.206 0.000 0.763 157 L CB -1.065 40.859 42.059 -0.225 0.000 0.908 157 L HN 0.481 nan 8.230 nan 0.000 0.437 158 K N -0.048 120.274 120.400 -0.129 0.000 2.002 158 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 158 K C 1.865 178.388 176.600 -0.128 0.000 1.048 158 K CA 1.554 57.752 56.287 -0.149 0.000 0.930 158 K CB -0.037 32.425 32.500 -0.064 0.000 0.714 158 K HN 0.428 nan 8.250 nan 0.000 0.438 159 N N 0.555 119.230 118.700 -0.043 0.000 2.036 159 N HA -0.185 4.554 4.740 -0.001 0.000 0.195 159 N C 2.035 177.529 175.510 -0.027 0.000 1.037 159 N CA 1.576 54.627 53.050 0.002 0.000 0.855 159 N CB -0.200 38.335 38.487 0.080 0.000 1.033 159 N HN 0.169 nan 8.380 nan 0.000 0.423 160 I N 1.007 121.538 120.570 -0.065 0.000 2.361 160 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 160 I C 2.371 178.393 176.117 -0.157 0.000 1.133 160 I CA 0.570 61.807 61.300 -0.105 0.000 1.413 160 I CB -0.191 37.683 38.000 -0.210 0.000 1.073 160 I HN 0.179 nan 8.210 nan 0.000 0.424 161 A N 0.412 123.056 122.820 -0.293 0.000 1.930 161 A HA -0.155 4.164 4.320 -0.001 0.000 0.215 161 A C 2.443 179.909 177.584 -0.198 0.000 1.176 161 A CA 1.450 53.209 52.037 -0.462 0.000 0.632 161 A CB -0.678 17.619 19.000 -1.172 0.000 0.819 161 A HN 0.480 nan 8.150 nan 0.000 0.445 162 S N -1.174 114.444 115.700 -0.136 0.000 2.465 162 S HA -0.116 4.353 4.470 -0.001 0.000 0.241 162 S C 1.473 176.100 174.600 0.045 0.000 1.000 162 S CA 1.664 59.847 58.200 -0.029 0.000 0.964 162 S CB -0.420 62.771 63.200 -0.014 0.000 0.763 162 S HN 0.296 nan 8.310 nan 0.000 0.512 163 M N 1.539 121.168 119.600 0.049 0.000 2.563 163 M HA 0.360 4.839 4.480 -0.001 0.000 0.231 163 M C -0.543 175.865 176.300 0.179 0.000 1.136 163 M CA 0.052 55.426 55.300 0.124 0.000 1.026 163 M CB 0.383 33.016 32.600 0.055 0.000 1.597 163 M HN 0.099 nan 8.290 nan 0.000 0.495 164 V N 1.224 121.228 119.914 0.149 0.000 2.398 164 V HA 0.362 4.482 4.120 -0.001 0.000 0.286 164 V C 0.291 176.487 176.094 0.170 0.000 1.026 164 V CA -0.996 61.414 62.300 0.184 0.000 0.868 164 V CB 1.401 33.357 31.823 0.222 0.000 0.982 164 V HN 0.306 nan 8.190 nan 0.000 0.443 165 R N 6.090 126.687 120.500 0.162 0.000 2.594 165 R HA 0.266 4.606 4.340 -0.001 0.000 0.272 165 R C -2.571 173.792 176.300 0.106 0.000 1.074 165 R CA -1.310 54.861 56.100 0.119 0.000 1.105 165 R CB 0.686 31.046 30.300 0.100 0.000 1.008 165 R HN 0.365 nan 8.270 nan 0.000 0.472 166 P HA -0.015 nan 4.420 nan 0.000 0.264 166 P C 0.245 177.583 177.300 0.064 0.000 1.183 166 P CA 1.408 64.553 63.100 0.074 0.000 0.763 166 P CB 0.588 32.323 31.700 0.059 0.000 0.807 167 G N 1.673 110.505 108.800 0.053 0.000 2.184 167 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.264 167 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.264 167 G C 0.631 175.570 174.900 0.065 0.000 0.975 167 G CA -0.076 45.052 45.100 0.048 0.000 0.642 167 G HN 0.895 nan 8.290 nan 0.000 0.536 168 G N -0.970 107.875 108.800 0.076 0.000 2.537 168 G HA2 0.644 4.603 3.960 -0.001 0.000 0.273 168 G HA3 0.644 4.603 3.960 -0.001 0.000 0.273 168 G C -0.474 174.466 174.900 0.067 0.000 1.189 168 G CA -0.479 44.675 45.100 0.090 0.000 0.881 168 G HN 0.565 nan 8.290 nan 0.000 0.535 169 L N -0.397 120.860 121.223 0.057 0.000 2.330 169 L HA 0.692 5.031 4.340 -0.001 0.000 0.271 169 L C -0.562 176.326 176.870 0.030 0.000 1.013 169 L CA -0.848 54.001 54.840 0.015 0.000 0.816 169 L CB 1.955 43.990 42.059 -0.040 0.000 1.287 169 L HN 0.428 nan 8.230 nan 0.000 0.435 170 L N 3.171 124.405 121.223 0.019 0.000 2.410 170 L HA 0.706 5.045 4.340 -0.001 0.000 0.270 170 L C -1.355 175.532 176.870 0.028 0.000 0.983 170 L CA -0.364 54.504 54.840 0.047 0.000 0.822 170 L CB 2.104 44.254 42.059 0.152 0.000 1.285 170 L HN 0.240 nan 8.230 nan 0.000 0.409 171 V N 6.968 126.907 119.914 0.042 0.000 2.327 171 V HA 0.456 4.576 4.120 -0.001 0.000 0.272 171 V C -0.205 175.945 176.094 0.093 0.000 1.019 171 V CA -0.292 62.076 62.300 0.113 0.000 0.814 171 V CB 1.033 32.966 31.823 0.182 0.000 1.040 171 V HN 0.722 nan 8.190 nan 0.000 0.440 172 I N 4.296 124.886 120.570 0.034 0.000 2.493 172 I HA 0.714 4.883 4.170 -0.001 0.000 0.298 172 I C -0.741 175.423 176.117 0.079 0.000 0.998 172 I CA -0.012 61.273 61.300 -0.025 0.000 1.137 172 I CB 1.889 39.737 38.000 -0.253 0.000 1.310 172 I HN 0.755 nan 8.210 nan 0.000 0.445 173 D N 5.660 126.167 120.400 0.180 0.000 2.636 173 D HA 0.534 5.173 4.640 -0.001 0.000 0.275 173 D C -1.443 175.137 176.300 0.466 0.000 1.130 173 D CA -0.215 53.960 54.000 0.293 0.000 1.031 173 D CB 1.516 42.457 40.800 0.235 0.000 1.451 173 D HN 0.667 nan 8.370 nan 0.000 0.505 174 H N -2.684 116.639 119.070 0.421 0.000 3.024 174 H HA 0.410 4.965 4.556 -0.001 0.000 0.324 174 H C -0.824 174.633 175.328 0.214 0.000 1.347 174 H CA -0.857 55.417 56.048 0.378 0.000 1.182 174 H CB 0.824 30.854 29.762 0.447 0.000 1.889 174 H HN 0.337 nan 8.280 nan 0.000 0.528 175 R N 0.882 121.387 120.500 0.007 0.000 2.679 175 R HA 0.064 4.403 4.340 -0.001 0.000 0.269 175 R C 0.320 176.410 176.300 -0.350 0.000 1.076 175 R CA -0.460 55.288 56.100 -0.585 0.000 1.160 175 R CB 0.473 30.170 30.300 -1.006 0.000 1.054 175 R HN 0.669 nan 8.270 nan 0.000 0.507 176 N N 1.589 119.984 118.700 -0.508 0.000 2.434 176 N HA -0.060 4.679 4.740 -0.001 0.000 0.273 176 N C -0.020 175.436 175.510 -0.090 0.000 1.210 176 N CA -0.052 52.896 53.050 -0.169 0.000 0.992 176 N CB 0.277 38.471 38.487 -0.488 0.000 1.355 176 N HN 0.441 nan 8.380 nan 0.000 0.495 177 Y N 1.828 122.292 120.300 0.274 0.000 2.519 177 Y HA 0.012 4.561 4.550 -0.001 0.000 0.287 177 Y C 1.194 177.184 175.900 0.152 0.000 1.128 177 Y CA 0.343 58.539 58.100 0.160 0.000 1.282 177 Y CB 0.297 38.833 38.460 0.127 0.000 1.027 177 Y HN 0.570 nan 8.280 nan 0.000 0.551 178 D N -1.479 119.121 120.400 0.333 0.000 2.218 178 D HA -0.220 4.419 4.640 -0.001 0.000 0.204 178 D C 1.612 178.037 176.300 0.208 0.000 0.976 178 D CA 1.235 55.381 54.000 0.243 0.000 0.853 178 D CB -0.265 40.685 40.800 0.250 0.000 0.939 178 D HN 0.370 nan 8.370 nan 0.000 0.481 179 Y N 0.843 121.189 120.300 0.076 0.000 2.201 179 Y HA 0.027 4.577 4.550 -0.001 0.000 0.292 179 Y C 1.986 177.886 175.900 0.000 0.000 1.119 179 Y CA 0.725 58.832 58.100 0.011 0.000 1.127 179 Y CB -0.183 38.243 38.460 -0.056 0.000 1.019 179 Y HN 0.005 nan 8.280 nan 0.000 0.514 180 I N -1.227 119.476 120.570 0.220 0.000 2.493 180 I HA -0.172 3.997 4.170 -0.001 0.000 0.254 180 I C 1.574 177.726 176.117 0.058 0.000 1.160 180 I CA 1.369 62.742 61.300 0.122 0.000 1.445 180 I CB -0.412 37.668 38.000 0.134 0.000 1.086 180 I HN 0.186 nan 8.210 nan 0.000 0.433 181 L N 1.060 122.339 121.223 0.094 0.000 2.083 181 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 181 L C 2.879 179.736 176.870 -0.022 0.000 1.083 181 L CA 2.142 57.007 54.840 0.041 0.000 0.752 181 L CB -0.918 41.176 42.059 0.058 0.000 0.899 181 L HN 0.619 nan 8.230 nan 0.000 0.433 182 S N -1.851 113.811 115.700 -0.063 0.000 2.388 182 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 182 S C 2.012 176.511 174.600 -0.168 0.000 1.034 182 S CA 1.218 59.348 58.200 -0.117 0.000 0.963 182 S CB -0.493 62.621 63.200 -0.143 0.000 0.827 182 S HN 0.561 nan 8.310 nan 0.000 0.481 183 T N -2.486 111.915 114.554 -0.254 0.000 3.043 183 T HA 0.344 4.694 4.350 -0.001 0.000 0.263 183 T C 1.737 176.369 174.700 -0.112 0.000 1.094 183 T CA 0.964 62.929 62.100 -0.224 0.000 1.127 183 T CB -0.790 67.898 68.868 -0.300 0.000 0.905 183 T HN 1.292 nan 8.240 nan 0.000 0.490 184 G N 0.350 109.102 108.800 -0.079 0.000 2.153 184 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.252 184 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.252 184 G C 0.115 174.998 174.900 -0.029 0.000 0.994 184 G CA -0.021 45.053 45.100 -0.043 0.000 0.698 184 G HN 0.786 nan 8.290 nan 0.000 0.521 185 C N -0.452 118.835 119.300 -0.021 0.000 2.797 185 C HA 0.874 5.333 4.460 -0.001 0.000 0.306 185 C C 0.520 175.523 174.990 0.020 0.000 1.207 185 C CA 0.056 59.071 59.018 -0.006 0.000 1.507 185 C CB 1.963 29.699 27.740 -0.007 0.000 2.028 185 C HN 1.374 nan 8.230 nan 0.000 0.475 186 A N 3.524 126.343 122.820 -0.000 0.000 3.159 186 A HA 0.590 4.910 4.320 -0.001 0.000 0.330 186 A C -2.366 175.204 177.584 -0.023 0.000 1.032 186 A CA -0.780 51.248 52.037 -0.014 0.000 0.841 186 A CB -0.181 18.807 19.000 -0.020 0.000 1.093 186 A HN 0.717 nan 8.150 nan 0.000 0.478 187 P HA 0.315 nan 4.420 nan 0.000 0.271 187 P C -2.637 174.683 177.300 0.034 0.000 1.233 187 P CA -0.570 62.538 63.100 0.013 0.000 0.789 187 P CB 0.144 31.857 31.700 0.021 0.000 0.951 188 P HA 0.238 nan 4.420 nan 0.000 0.281 188 P C 0.209 177.565 177.300 0.094 0.000 1.281 188 P CA -0.119 63.054 63.100 0.121 0.000 0.811 188 P CB 0.263 32.062 31.700 0.164 0.000 1.154 189 G N 0.455 109.325 108.800 0.118 0.000 2.256 189 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.272 189 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.272 189 G C 0.383 175.320 174.900 0.062 0.000 1.076 189 G CA -0.136 45.018 45.100 0.090 0.000 0.882 189 G HN 0.549 nan 8.290 nan 0.000 0.497 190 K N -0.358 120.088 120.400 0.077 0.000 2.520 190 K HA 0.130 4.449 4.320 -0.001 0.000 0.206 190 K C 0.413 177.118 176.600 0.175 0.000 1.122 190 K CA -0.597 55.718 56.287 0.047 0.000 1.045 190 K CB 0.437 32.904 32.500 -0.055 0.000 0.932 190 K HN 0.368 nan 8.250 nan 0.000 0.571 191 N N 2.373 121.192 118.700 0.198 0.000 2.452 191 N HA 0.050 4.789 4.740 -0.001 0.000 0.266 191 N C 0.982 176.504 175.510 0.019 0.000 1.175 191 N CA 0.033 53.219 53.050 0.227 0.000 0.945 191 N CB 0.771 39.394 38.487 0.227 0.000 1.063 191 N HN 0.157 nan 8.380 nan 0.000 0.472 192 I N 1.145 121.551 120.570 -0.273 0.000 3.603 192 I HA 0.056 4.225 4.170 -0.001 0.000 0.297 192 I C 0.477 176.307 176.117 -0.479 0.000 1.269 192 I CA 0.209 61.233 61.300 -0.460 0.000 1.361 192 I CB -0.168 37.292 38.000 -0.900 0.000 1.063 192 I HN 0.306 nan 8.210 nan 0.000 0.448 193 Y N 0.736 120.840 120.300 -0.327 0.000 2.343 193 Y HA 0.219 4.769 4.550 -0.001 0.000 0.294 193 Y C 0.115 175.716 175.900 -0.498 0.000 1.122 193 Y CA 0.424 58.201 58.100 -0.539 0.000 1.173 193 Y CB -0.000 38.015 38.460 -0.741 0.000 1.077 193 Y HN 0.025 nan 8.280 nan 0.000 0.542 194 Y N 0.167 120.543 120.300 0.127 0.000 2.331 194 Y HA 0.279 4.828 4.550 -0.001 0.000 0.326 194 Y C -0.208 175.730 175.900 0.063 0.000 1.020 194 Y CA -1.952 56.211 58.100 0.105 0.000 1.136 194 Y CB 1.186 39.693 38.460 0.078 0.000 1.157 194 Y HN -0.265 nan 8.280 nan 0.000 0.444 195 K N 3.914 124.419 120.400 0.175 0.000 2.237 195 K HA 0.197 4.517 4.320 -0.001 0.000 0.283 195 K C -0.240 176.426 176.600 0.111 0.000 1.080 195 K CA -0.017 56.341 56.287 0.119 0.000 0.965 195 K CB 0.164 32.714 32.500 0.083 0.000 1.098 195 K HN 0.814 nan 8.250 nan 0.000 0.434 196 S N 3.081 118.844 115.700 0.105 0.000 2.560 196 S HA -0.007 4.463 4.470 -0.001 0.000 0.276 196 S C 0.140 174.782 174.600 0.070 0.000 1.350 196 S CA -0.342 57.903 58.200 0.075 0.000 1.024 196 S CB 0.760 64.013 63.200 0.087 0.000 0.864 196 S HN 0.616 nan 8.310 nan 0.000 0.536 197 D N 0.035 120.468 120.400 0.055 0.000 2.599 197 D HA 0.235 4.874 4.640 -0.001 0.000 0.249 197 D C -0.895 175.436 176.300 0.051 0.000 1.313 197 D CA -0.179 53.851 54.000 0.050 0.000 0.815 197 D CB 0.363 41.186 40.800 0.038 0.000 1.077 197 D HN 0.204 nan 8.370 nan 0.000 0.492 198 L N 1.368 122.632 121.223 0.069 0.000 2.282 198 L HA 0.289 4.628 4.340 -0.001 0.000 0.288 198 L C 0.160 177.092 176.870 0.102 0.000 1.033 198 L CA -0.174 54.715 54.840 0.081 0.000 0.807 198 L CB 1.579 43.703 42.059 0.107 0.000 1.209 198 L HN -0.243 nan 8.230 nan 0.000 0.423 199 T N 5.112 119.716 114.554 0.083 0.000 2.752 199 T HA 0.294 4.644 4.350 -0.001 0.000 0.295 199 T C 0.133 174.910 174.700 0.128 0.000 0.923 199 T CA -0.073 62.084 62.100 0.095 0.000 1.112 199 T CB 0.119 69.031 68.868 0.073 0.000 0.884 199 T HN 0.395 nan 8.240 nan 0.000 0.525 200 K N 2.044 122.535 120.400 0.153 0.000 2.400 200 K HA 0.474 4.794 4.320 -0.001 0.000 0.246 200 K C -1.089 175.605 176.600 0.158 0.000 0.995 200 K CA -0.898 55.500 56.287 0.184 0.000 0.840 200 K CB 1.922 34.567 32.500 0.241 0.000 1.293 200 K HN 0.525 nan 8.250 nan 0.000 0.445 201 D N 1.705 122.195 120.400 0.150 0.000 2.879 201 D HA 0.440 5.080 4.640 -0.001 0.000 0.236 201 D C -1.329 174.991 176.300 0.033 0.000 1.171 201 D CA -0.383 53.672 54.000 0.092 0.000 0.868 201 D CB 1.416 42.276 40.800 0.099 0.000 1.598 201 D HN 0.395 nan 8.370 nan 0.000 0.497 202 I N 1.810 122.365 120.570 -0.025 0.000 2.534 202 I HA 0.155 4.324 4.170 -0.001 0.000 0.288 202 I C -0.124 175.917 176.117 -0.127 0.000 1.077 202 I CA -0.603 60.611 61.300 -0.142 0.000 1.051 202 I CB 2.402 40.276 38.000 -0.210 0.000 1.234 202 I HN 0.101 nan 8.210 nan 0.000 0.425 203 T N 4.112 118.574 114.554 -0.153 0.000 2.767 203 T HA 0.352 4.701 4.350 -0.001 0.000 0.288 203 T C -0.044 174.579 174.700 -0.128 0.000 0.963 203 T CA -0.133 61.901 62.100 -0.110 0.000 1.019 203 T CB 0.878 69.692 68.868 -0.089 0.000 0.923 203 T HN 0.508 nan 8.240 nan 0.000 0.468 204 T N 3.460 117.961 114.554 -0.088 0.000 2.795 204 T HA 0.496 4.846 4.350 -0.001 0.000 0.282 204 T C -0.238 174.431 174.700 -0.051 0.000 0.980 204 T CA -0.701 61.358 62.100 -0.069 0.000 1.012 204 T CB 0.955 69.797 68.868 -0.043 0.000 0.936 204 T HN 0.424 nan 8.240 nan 0.000 0.457 205 S N 2.284 117.957 115.700 -0.044 0.000 2.659 205 S HA 0.520 4.989 4.470 -0.001 0.000 0.312 205 S C -0.370 174.210 174.600 -0.033 0.000 1.114 205 S CA -0.737 57.439 58.200 -0.039 0.000 1.063 205 S CB 1.255 64.429 63.200 -0.044 0.000 0.996 205 S HN 0.509 nan 8.310 nan 0.000 0.478 206 V N 4.152 124.045 119.914 -0.036 0.000 2.435 206 V HA 0.532 4.651 4.120 -0.001 0.000 0.290 206 V C -0.434 175.632 176.094 -0.048 0.000 1.030 206 V CA -0.745 61.529 62.300 -0.045 0.000 0.881 206 V CB 1.528 33.325 31.823 -0.043 0.000 0.983 206 V HN 0.783 nan 8.190 nan 0.000 0.445 207 L N 4.990 126.180 121.223 -0.056 0.000 2.319 207 L HA 0.682 5.021 4.340 -0.001 0.000 0.281 207 L C -0.097 176.745 176.870 -0.047 0.000 1.005 207 L CA 0.379 55.193 54.840 -0.043 0.000 0.828 207 L CB 1.842 43.883 42.059 -0.031 0.000 1.227 207 L HN 0.679 nan 8.230 nan 0.000 0.415 208 T N 4.541 119.066 114.554 -0.049 0.000 2.758 208 T HA 0.472 4.821 4.350 -0.001 0.000 0.285 208 T C -0.415 174.246 174.700 -0.066 0.000 0.981 208 T CA -0.391 61.671 62.100 -0.063 0.000 0.965 208 T CB 1.341 70.172 68.868 -0.062 0.000 0.927 208 T HN 0.324 nan 8.240 nan 0.000 0.448 209 V N 5.118 124.971 119.914 -0.101 0.000 2.333 209 V HA 0.333 4.452 4.120 -0.001 0.000 0.274 209 V C 0.272 176.281 176.094 -0.143 0.000 1.028 209 V CA -1.021 61.211 62.300 -0.115 0.000 0.851 209 V CB 0.193 31.935 31.823 -0.135 0.000 1.000 209 V HN 0.986 nan 8.190 nan 0.000 0.456 210 N N 5.035 123.680 118.700 -0.092 0.000 2.681 210 N HA -0.225 4.514 4.740 -0.001 0.000 0.259 210 N C 0.914 176.375 175.510 -0.081 0.000 1.066 210 N CA 1.070 54.072 53.050 -0.080 0.000 0.717 210 N CB -1.087 37.349 38.487 -0.085 0.000 0.885 210 N HN 1.073 nan 8.380 nan 0.000 0.547 211 N N -1.707 116.952 118.700 -0.068 0.000 2.809 211 N HA -0.282 4.458 4.740 -0.001 0.000 0.244 211 N C -1.133 174.335 175.510 -0.069 0.000 1.018 211 N CA 1.743 54.758 53.050 -0.058 0.000 0.917 211 N CB -0.268 38.193 38.487 -0.044 0.000 1.130 211 N HN 0.544 nan 8.380 nan 0.000 0.591 212 K N 0.781 121.119 120.400 -0.104 0.000 2.307 212 K HA 0.566 4.886 4.320 -0.001 0.000 0.263 212 K C -0.237 176.282 176.600 -0.134 0.000 0.973 212 K CA -0.172 56.044 56.287 -0.118 0.000 0.846 212 K CB 1.752 34.158 32.500 -0.157 0.000 1.100 212 K HN 0.242 nan 8.250 nan 0.000 0.438 213 A N 2.438 125.194 122.820 -0.108 0.000 2.537 213 A HA -0.046 4.274 4.320 -0.001 0.000 0.260 213 A C 0.083 177.564 177.584 -0.172 0.000 1.082 213 A CA 0.328 52.282 52.037 -0.139 0.000 0.765 213 A CB -0.153 18.753 19.000 -0.157 0.000 1.019 213 A HN 0.810 nan 8.150 nan 0.000 0.507 214 H N 1.364 120.254 119.070 -0.300 0.000 2.874 214 H HA 0.453 5.008 4.556 -0.001 0.000 0.264 214 H C 0.029 175.100 175.328 -0.429 0.000 1.007 214 H CA 0.970 56.805 56.048 -0.355 0.000 1.207 214 H CB 0.406 30.081 29.762 -0.145 0.000 1.487 214 H HN 0.769 nan 8.280 nan 0.000 0.505 215 M N -0.073 119.361 119.600 -0.276 0.000 2.660 215 M HA 0.371 4.850 4.480 -0.001 0.000 0.281 215 M C -2.175 174.030 176.300 -0.158 0.000 1.131 215 M CA -0.582 54.575 55.300 -0.239 0.000 0.858 215 M CB 1.451 33.971 32.600 -0.133 0.000 1.732 215 M HN -0.242 nan 8.290 nan 0.000 0.516 216 V N 2.184 122.043 119.914 -0.091 0.000 2.588 216 V HA 0.699 4.818 4.120 -0.001 0.000 0.304 216 V C -0.599 175.561 176.094 0.110 0.000 1.042 216 V CA -0.439 61.865 62.300 0.007 0.000 0.877 216 V CB 2.030 33.870 31.823 0.029 0.000 0.996 216 V HN 0.906 nan 8.190 nan 0.000 0.425 217 T N 5.934 120.522 114.554 0.057 0.000 2.809 217 T HA 0.636 4.986 4.350 -0.001 0.000 0.284 217 T C -0.762 173.935 174.700 -0.006 0.000 0.992 217 T CA -0.317 61.804 62.100 0.035 0.000 0.957 217 T CB 1.216 70.072 68.868 -0.021 0.000 0.942 217 T HN 0.267 nan 8.240 nan 0.000 0.439 218 L N 3.646 124.860 121.223 -0.014 0.000 2.280 218 L HA 0.389 4.729 4.340 -0.001 0.000 0.287 218 L C 0.093 176.677 176.870 -0.476 0.000 1.023 218 L CA -0.153 54.506 54.840 -0.301 0.000 0.819 218 L CB 1.179 42.978 42.059 -0.434 0.000 1.212 218 L HN 0.587 nan 8.230 nan 0.000 0.420 219 D N 3.728 123.872 120.400 -0.425 0.000 2.412 219 D HA 0.201 4.840 4.640 -0.001 0.000 0.224 219 D C -1.032 175.024 176.300 -0.405 0.000 1.093 219 D CA -0.253 53.557 54.000 -0.316 0.000 0.850 219 D CB 0.822 41.525 40.800 -0.163 0.000 1.046 219 D HN 0.247 nan 8.370 nan 0.000 0.507 220 Y N 0.700 120.717 120.300 -0.473 0.000 2.320 220 Y HA 0.230 4.779 4.550 -0.001 0.000 0.334 220 Y C 1.040 176.785 175.900 -0.258 0.000 1.055 220 Y CA -0.605 57.223 58.100 -0.452 0.000 1.143 220 Y CB 1.314 39.250 38.460 -0.872 0.000 1.193 220 Y HN -0.006 nan 8.280 nan 0.000 0.477 221 T N 4.079 118.685 114.554 0.086 0.000 2.874 221 T HA 0.400 4.749 4.350 -0.001 0.000 0.321 221 T C -0.330 174.506 174.700 0.226 0.000 1.075 221 T CA -0.596 61.602 62.100 0.163 0.000 0.966 221 T CB 0.025 68.992 68.868 0.164 0.000 1.001 221 T HN 0.316 nan 8.240 nan 0.000 0.476 222 V N 3.994 124.050 119.914 0.237 0.000 2.546 222 V HA 0.283 4.402 4.120 -0.001 0.000 0.284 222 V C 0.671 176.808 176.094 0.072 0.000 1.050 222 V CA -0.715 61.701 62.300 0.194 0.000 0.981 222 V CB 1.447 33.405 31.823 0.225 0.000 0.990 222 V HN 0.799 nan 8.190 nan 0.000 0.474 223 Q N 3.854 123.638 119.800 -0.026 0.000 2.566 223 Q HA 0.305 4.644 4.340 -0.001 0.000 0.221 223 Q C -0.398 175.447 176.000 -0.258 0.000 1.195 223 Q CA -0.605 54.976 55.803 -0.370 0.000 0.967 223 Q CB 0.942 29.544 28.738 -0.226 0.000 1.337 223 Q HN 0.822 nan 8.270 nan 0.000 0.553 224 V N 2.700 122.470 119.914 -0.239 0.000 2.403 224 V HA 0.336 4.456 4.120 -0.001 0.000 0.265 224 V C -2.383 173.624 176.094 -0.145 0.000 1.034 224 V CA -1.945 60.280 62.300 -0.125 0.000 1.036 224 V CB -0.251 31.533 31.823 -0.065 0.000 1.032 224 V HN 0.598 nan 8.190 nan 0.000 0.478 225 P HA 0.270 nan 4.420 nan 0.000 0.264 225 P C 1.220 178.491 177.300 -0.048 0.000 1.193 225 P CA 1.610 64.667 63.100 -0.071 0.000 0.763 225 P CB 0.894 32.572 31.700 -0.038 0.000 0.810 226 G N 3.392 112.168 108.800 -0.040 0.000 2.347 226 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.247 226 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.247 226 G C 1.025 175.916 174.900 -0.016 0.000 1.037 226 G CA 0.254 45.343 45.100 -0.019 0.000 0.622 226 G HN 0.751 nan 8.290 nan 0.000 0.521 227 A N 1.009 123.810 122.820 -0.030 0.000 2.207 227 A HA 0.536 4.855 4.320 -0.001 0.000 0.205 227 A C 1.484 179.067 177.584 -0.002 0.000 1.310 227 A CA 1.887 53.914 52.037 -0.016 0.000 0.926 227 A CB -0.791 18.193 19.000 -0.027 0.000 0.778 227 A HN 1.863 nan 8.150 nan 0.000 0.497 228 G N -1.701 107.101 108.800 0.003 0.000 3.209 228 G HA2 0.438 4.398 3.960 -0.001 0.000 0.236 228 G HA3 0.438 4.398 3.960 -0.001 0.000 0.236 228 G C 0.579 175.497 174.900 0.031 0.000 1.329 228 G CA -0.345 44.773 45.100 0.029 0.000 1.015 228 G HN 0.166 nan 8.290 nan 0.000 0.571 229 R N 0.041 120.565 120.500 0.040 0.000 2.213 229 R HA 0.006 4.346 4.340 -0.001 0.000 0.198 229 R C 0.576 176.892 176.300 0.027 0.000 1.047 229 R CA 1.252 57.372 56.100 0.034 0.000 0.951 229 R CB -0.785 29.537 30.300 0.037 0.000 0.730 229 R HN 0.447 nan 8.270 nan 0.000 0.493 230 D N 0.189 120.606 120.400 0.028 0.000 2.713 230 D HA 0.194 4.834 4.640 -0.001 0.000 0.229 230 D C 0.374 176.687 176.300 0.021 0.000 1.136 230 D CA 0.843 54.856 54.000 0.023 0.000 1.010 230 D CB 0.007 40.821 40.800 0.023 0.000 1.084 230 D HN 0.683 nan 8.370 nan 0.000 0.495 231 G N 1.475 110.286 108.800 0.017 0.000 2.304 231 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.252 231 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.252 231 G C 0.742 175.648 174.900 0.010 0.000 1.014 231 G CA 0.102 45.209 45.100 0.012 0.000 0.619 231 G HN 0.725 nan 8.290 nan 0.000 0.525 232 A N 2.111 124.944 122.820 0.021 0.000 2.586 232 A HA 0.506 4.825 4.320 -0.001 0.000 0.231 232 A C -0.882 176.700 177.584 -0.004 0.000 1.055 232 A CA 0.543 52.597 52.037 0.028 0.000 0.756 232 A CB 0.088 19.123 19.000 0.058 0.000 0.988 232 A HN 0.433 nan 8.150 nan 0.000 0.509 233 P HA 0.368 nan 4.420 nan 0.000 0.276 233 P C 0.176 177.331 177.300 -0.241 0.000 1.244 233 P CA 0.093 63.086 63.100 -0.178 0.000 0.801 233 P CB 1.106 32.633 31.700 -0.290 0.000 1.006 234 G N 0.261 108.891 108.800 -0.284 0.000 2.471 234 G HA2 0.607 4.566 3.960 -0.001 0.000 0.332 234 G HA3 0.607 4.566 3.960 -0.001 0.000 0.332 234 G C -1.562 173.092 174.900 -0.409 0.000 1.176 234 G CA -0.621 44.379 45.100 -0.165 0.000 0.949 234 G HN 0.302 nan 8.290 nan 0.000 0.488 235 F N 0.960 120.944 119.950 0.057 0.000 2.443 235 F HA 0.426 4.953 4.527 -0.001 0.000 0.369 235 F C 0.575 176.421 175.800 0.076 0.000 1.090 235 F CA -0.491 57.548 58.000 0.065 0.000 1.129 235 F CB 1.785 40.816 39.000 0.052 0.000 1.367 235 F HN 0.213 nan 8.300 nan 0.000 0.465 236 S N 3.017 118.829 115.700 0.186 0.000 2.593 236 S HA 0.774 5.244 4.470 -0.001 0.000 0.297 236 S C -0.622 174.116 174.600 0.231 0.000 1.112 236 S CA -1.020 57.291 58.200 0.185 0.000 1.043 236 S CB 1.713 65.002 63.200 0.149 0.000 1.054 236 S HN 0.517 nan 8.310 nan 0.000 0.516 237 K N 1.054 121.591 120.400 0.229 0.000 2.498 237 K HA 0.687 5.007 4.320 -0.001 0.000 0.254 237 K C -1.342 175.435 176.600 0.294 0.000 0.933 237 K CA -0.824 55.603 56.287 0.233 0.000 0.806 237 K CB 1.513 34.085 32.500 0.120 0.000 1.301 237 K HN 0.532 nan 8.250 nan 0.000 0.432 238 F N -1.100 118.923 119.950 0.123 0.000 2.664 238 F HA 0.722 5.248 4.527 -0.001 0.000 0.329 238 F C -0.794 175.110 175.800 0.174 0.000 1.090 238 F CA -1.362 56.701 58.000 0.106 0.000 0.978 238 F CB 1.583 40.642 39.000 0.098 0.000 1.378 238 F HN 0.559 nan 8.300 nan 0.000 0.495 239 R N 1.268 121.861 120.500 0.154 0.000 2.744 239 R HA 0.840 5.180 4.340 -0.001 0.000 0.279 239 R C -2.302 174.100 176.300 0.170 0.000 0.977 239 R CA -0.794 55.346 56.100 0.067 0.000 0.906 239 R CB 2.154 32.456 30.300 0.005 0.000 1.197 239 R HN 0.966 nan 8.270 nan 0.000 0.463 240 L N 1.319 122.640 121.223 0.163 0.000 2.472 240 L HA 0.423 4.763 4.340 -0.001 0.000 0.260 240 L C -0.893 175.900 176.870 -0.128 0.000 0.963 240 L CA -0.611 54.281 54.840 0.087 0.000 0.829 240 L CB 2.799 45.038 42.059 0.301 0.000 1.348 240 L HN 0.631 nan 8.230 nan 0.000 0.408 241 S N 0.534 116.063 115.700 -0.285 0.000 2.568 241 S HA 0.826 5.296 4.470 -0.001 0.000 0.302 241 S C -1.506 172.823 174.600 -0.451 0.000 1.082 241 S CA -0.416 57.628 58.200 -0.260 0.000 1.009 241 S CB 1.570 64.709 63.200 -0.102 0.000 1.069 241 S HN 0.344 nan 8.310 nan 0.000 0.500 242 Y N -0.107 120.247 120.300 0.090 0.000 2.669 242 Y HA 0.505 5.054 4.550 -0.001 0.000 0.335 242 Y C -1.075 174.781 175.900 -0.074 0.000 1.116 242 Y CA -1.126 57.018 58.100 0.074 0.000 1.081 242 Y CB 0.807 39.337 38.460 0.116 0.000 1.297 242 Y HN 0.652 nan 8.280 nan 0.000 0.484 243 Y N 4.406 124.682 120.300 -0.039 0.000 2.331 243 Y HA 0.480 5.030 4.550 -0.001 0.000 0.338 243 Y C -2.596 172.968 175.900 -0.560 0.000 0.976 243 Y CA -3.163 54.783 58.100 -0.257 0.000 1.137 243 Y CB 1.508 39.823 38.460 -0.243 0.000 1.172 243 Y HN 0.212 nan 8.280 nan 0.000 0.478 244 P HA 0.037 nan 4.420 nan 0.000 0.268 244 P C -1.305 175.711 177.300 -0.473 0.000 1.282 244 P CA 0.551 63.079 63.100 -0.953 0.000 0.880 244 P CB -0.120 31.201 31.700 -0.633 0.000 0.971 245 H N 2.000 120.978 119.070 -0.153 0.000 2.556 245 H HA 0.262 4.818 4.556 -0.001 0.000 0.310 245 H C 0.151 175.483 175.328 0.007 0.000 1.057 245 H CA -0.269 55.735 56.048 -0.073 0.000 1.264 245 H CB 0.494 29.994 29.762 -0.436 0.000 1.404 245 H HN 0.420 nan 8.280 nan 0.000 0.462 246 C N 4.206 123.593 119.300 0.145 0.000 2.466 246 C HA -0.004 4.455 4.460 -0.001 0.000 0.379 246 C C 2.006 177.078 174.990 0.137 0.000 1.251 246 C CA -0.563 58.551 59.018 0.161 0.000 2.263 246 C CB 0.337 28.150 27.740 0.121 0.000 2.511 246 C HN 0.855 nan 8.230 nan 0.000 0.573 247 L N 3.960 125.247 121.223 0.107 0.000 1.971 247 L HA -0.139 4.201 4.340 -0.001 0.000 0.215 247 L C 2.472 179.406 176.870 0.105 0.000 1.072 247 L CA 2.748 57.602 54.840 0.023 0.000 0.758 247 L CB -1.250 40.594 42.059 -0.357 0.000 0.889 247 L HN 0.829 nan 8.230 nan 0.000 0.433 248 A N -1.596 121.272 122.820 0.079 0.000 1.873 248 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 248 A C 2.442 180.113 177.584 0.145 0.000 1.193 248 A CA 2.373 54.468 52.037 0.098 0.000 0.629 248 A CB -1.306 17.741 19.000 0.078 0.000 0.826 248 A HN 0.551 nan 8.150 nan 0.000 0.447 249 S N -1.343 114.451 115.700 0.156 0.000 2.377 249 S HA -0.170 4.300 4.470 -0.001 0.000 0.224 249 S C 1.740 176.500 174.600 0.266 0.000 1.042 249 S CA 1.672 59.986 58.200 0.190 0.000 1.086 249 S CB -0.527 62.789 63.200 0.193 0.000 0.995 249 S HN 0.521 nan 8.310 nan 0.000 0.428 250 F N 2.236 122.213 119.950 0.046 0.000 2.095 250 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 250 F C 2.736 178.524 175.800 -0.020 0.000 1.104 250 F CA 1.523 59.467 58.000 -0.093 0.000 1.232 250 F CB -1.546 37.264 39.000 -0.316 0.000 0.987 250 F HN 0.183 nan 8.300 nan 0.000 0.475 251 T N 0.081 114.816 114.554 0.303 0.000 2.685 251 T HA -0.300 4.050 4.350 -0.001 0.000 0.268 251 T C 1.678 176.521 174.700 0.238 0.000 1.034 251 T CA 2.052 64.382 62.100 0.384 0.000 1.149 251 T CB -0.333 68.721 68.868 0.310 0.000 0.860 251 T HN 0.545 nan 8.240 nan 0.000 0.449 252 E N 0.193 120.500 120.200 0.179 0.000 2.230 252 E HA 0.019 4.369 4.350 -0.001 0.000 0.192 252 E C 2.035 178.702 176.600 0.111 0.000 0.987 252 E CA 0.391 56.873 56.400 0.138 0.000 0.841 252 E CB -0.430 29.341 29.700 0.119 0.000 0.783 252 E HN 0.231 nan 8.360 nan 0.000 0.481 253 L N 0.731 122.032 121.223 0.131 0.000 1.973 253 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 253 L C 2.470 179.352 176.870 0.019 0.000 1.073 253 L CA 1.476 56.390 54.840 0.123 0.000 0.746 253 L CB -0.993 41.215 42.059 0.249 0.000 0.891 253 L HN 0.257 nan 8.230 nan 0.000 0.433 254 V N -0.527 119.310 119.914 -0.129 0.000 2.546 254 V HA -0.347 3.773 4.120 -0.001 0.000 0.254 254 V C 2.486 178.565 176.094 -0.025 0.000 1.076 254 V CA 1.830 63.969 62.300 -0.268 0.000 1.087 254 V CB -0.232 31.191 31.823 -0.665 0.000 0.674 254 V HN 0.617 nan 8.190 nan 0.000 0.470 255 Q N -0.215 119.601 119.800 0.026 0.000 2.083 255 Q HA -0.210 4.129 4.340 -0.001 0.000 0.198 255 Q C 2.110 178.215 176.000 0.175 0.000 0.969 255 Q CA 1.782 57.673 55.803 0.146 0.000 0.838 255 Q CB -0.148 28.666 28.738 0.127 0.000 0.900 255 Q HN 0.934 nan 8.270 nan 0.000 0.436 256 E N 0.266 120.521 120.200 0.092 0.000 2.409 256 E HA -0.045 4.304 4.350 -0.001 0.000 0.198 256 E C 1.464 178.072 176.600 0.013 0.000 1.024 256 E CA 0.750 57.189 56.400 0.065 0.000 0.861 256 E CB -0.065 29.666 29.700 0.053 0.000 0.788 256 E HN 0.210 nan 8.360 nan 0.000 0.521 257 A N 0.319 123.107 122.820 -0.053 0.000 2.206 257 A HA 0.096 4.415 4.320 -0.001 0.000 0.211 257 A C 1.020 178.349 177.584 -0.425 0.000 1.158 257 A CA 0.291 52.179 52.037 -0.248 0.000 0.761 257 A CB -0.375 18.397 19.000 -0.380 0.000 0.801 257 A HN 0.316 nan 8.150 nan 0.000 0.473 258 F N -1.497 118.428 119.950 -0.041 0.000 2.706 258 F HA 0.360 4.887 4.527 -0.001 0.000 0.313 258 F C 1.697 177.493 175.800 -0.006 0.000 1.096 258 F CA 0.294 58.278 58.000 -0.026 0.000 1.219 258 F CB 0.421 39.398 39.000 -0.037 0.000 1.051 258 F HN 0.275 nan 8.300 nan 0.000 0.568 259 G N 0.549 109.424 108.800 0.124 0.000 2.168 259 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.257 259 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.257 259 G C 1.392 176.352 174.900 0.100 0.000 0.997 259 G CA 0.427 45.581 45.100 0.089 0.000 0.708 259 G HN 1.156 nan 8.290 nan 0.000 0.520 260 G N -0.759 108.119 108.800 0.130 0.000 2.383 260 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.229 260 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.229 260 G C 0.634 175.581 174.900 0.079 0.000 1.089 260 G CA 0.701 45.858 45.100 0.096 0.000 0.640 260 G HN 1.375 nan 8.290 nan 0.000 0.510 261 R N 1.423 121.979 120.500 0.092 0.000 3.572 261 R HA 0.447 4.786 4.340 -0.001 0.000 0.186 261 R C 0.714 177.034 176.300 0.032 0.000 1.727 261 R CA 0.503 56.642 56.100 0.066 0.000 1.267 261 R CB -1.138 29.210 30.300 0.079 0.000 1.318 261 R HN 0.932 nan 8.270 nan 0.000 0.718 262 C N -1.258 118.018 119.300 -0.040 0.000 3.336 262 C HA 0.549 5.009 4.460 -0.001 0.000 0.339 262 C C -1.315 173.599 174.990 -0.126 0.000 1.468 262 C CA -1.153 57.746 59.018 -0.198 0.000 1.287 262 C CB 1.964 29.427 27.740 -0.462 0.000 1.682 262 C HN 0.661 nan 8.230 nan 0.000 0.451 263 Q N 0.407 120.109 119.800 -0.163 0.000 2.303 263 Q HA 0.468 4.808 4.340 -0.001 0.000 0.267 263 Q C -1.205 174.784 176.000 -0.019 0.000 1.011 263 Q CA -0.074 55.696 55.803 -0.055 0.000 0.740 263 Q CB 0.799 29.516 28.738 -0.035 0.000 1.250 263 Q HN 0.952 nan 8.270 nan 0.000 0.458 264 H N 1.888 120.908 119.070 -0.084 0.000 2.463 264 H HA 0.682 5.238 4.556 -0.001 0.000 0.332 264 H C -1.232 174.081 175.328 -0.024 0.000 1.127 264 H CA -0.528 55.484 56.048 -0.060 0.000 1.238 264 H CB 1.690 31.432 29.762 -0.033 0.000 1.478 264 H HN 0.564 nan 8.280 nan 0.000 0.499 265 S N 3.117 119.055 115.700 0.397 0.000 2.564 265 S HA 0.489 4.959 4.470 -0.001 0.000 0.274 265 S C -1.801 172.850 174.600 0.086 0.000 1.124 265 S CA -0.657 57.608 58.200 0.109 0.000 0.869 265 S CB 1.801 65.073 63.200 0.121 0.000 1.105 265 S HN 0.448 nan 8.310 nan 0.000 0.472 266 V N 5.142 125.023 119.914 -0.055 0.000 2.711 266 V HA 0.672 4.792 4.120 -0.001 0.000 0.304 266 V C -1.556 174.559 176.094 0.034 0.000 1.097 266 V CA -0.642 61.588 62.300 -0.117 0.000 0.906 266 V CB 1.353 32.972 31.823 -0.341 0.000 1.015 266 V HN 0.857 nan 8.190 nan 0.000 0.427 267 L N 5.226 126.468 121.223 0.032 0.000 2.304 267 L HA 0.985 5.325 4.340 -0.001 0.000 0.268 267 L C 1.134 178.016 176.870 0.020 0.000 1.010 267 L CA -0.312 54.572 54.840 0.072 0.000 0.813 267 L CB 0.901 42.969 42.059 0.015 0.000 1.315 267 L HN 0.638 nan 8.230 nan 0.000 0.445 268 G N -0.592 108.248 108.800 0.067 0.000 2.597 268 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.194 268 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.194 268 G C 0.351 175.086 174.900 -0.276 0.000 1.625 268 G CA 0.394 45.477 45.100 -0.028 0.000 1.050 268 G HN 0.773 nan 8.290 nan 0.000 0.531 269 D N -1.211 119.041 120.400 -0.247 0.000 2.097 269 D HA -0.020 4.620 4.640 -0.001 0.000 0.195 269 D C 1.824 177.561 176.300 -0.940 0.000 0.989 269 D CA 1.277 54.939 54.000 -0.563 0.000 0.827 269 D CB 0.026 40.599 40.800 -0.379 0.000 0.966 269 D HN 0.196 nan 8.370 nan 0.000 0.456 270 F N -0.773 119.004 119.950 -0.288 0.000 2.665 270 F HA 0.202 4.728 4.527 -0.001 0.000 0.328 270 F C 0.474 176.111 175.800 -0.272 0.000 0.848 270 F CA -0.240 57.486 58.000 -0.457 0.000 1.071 270 F CB 0.089 38.853 39.000 -0.393 0.000 0.906 270 F HN -0.325 nan 8.300 nan 0.000 0.654 271 K N 2.678 123.107 120.400 0.048 0.000 2.187 271 K HA 0.227 4.546 4.320 -0.001 0.000 0.247 271 K C -2.516 174.130 176.600 0.077 0.000 1.019 271 K CA -1.486 54.839 56.287 0.063 0.000 0.893 271 K CB -0.703 31.821 32.500 0.040 0.000 1.025 271 K HN -0.120 nan 8.250 nan 0.000 0.500 272 P HA -0.053 nan 4.420 nan 0.000 0.272 272 P C -1.388 176.010 177.300 0.163 0.000 1.223 272 P CA 0.079 63.246 63.100 0.112 0.000 0.784 272 P CB 0.332 32.081 31.700 0.082 0.000 0.923 273 Y N 2.269 122.587 120.300 0.029 0.000 2.409 273 Y HA 0.504 5.054 4.550 -0.001 0.000 0.343 273 Y C -0.064 175.849 175.900 0.023 0.000 0.973 273 Y CA -0.927 57.202 58.100 0.048 0.000 1.064 273 Y CB 1.741 40.260 38.460 0.099 0.000 1.207 273 Y HN 0.370 nan 8.280 nan 0.000 0.452 274 R N 6.539 126.601 120.500 -0.730 0.000 2.628 274 R HA 0.584 4.923 4.340 -0.001 0.000 0.288 274 R C -3.350 172.459 176.300 -0.817 0.000 0.980 274 R CA -2.066 53.698 56.100 -0.561 0.000 0.891 274 R CB 1.927 32.071 30.300 -0.260 0.000 1.188 274 R HN 0.399 nan 8.270 nan 0.000 0.450 275 P HA -0.012 nan 4.420 nan 0.000 0.266 275 P C 0.707 177.904 177.300 -0.172 0.000 1.186 275 P CA 1.637 64.594 63.100 -0.238 0.000 0.767 275 P CB 0.481 32.136 31.700 -0.075 0.000 0.820 276 G N 0.613 109.377 108.800 -0.059 0.000 2.212 276 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.266 276 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.266 276 G C 0.412 175.293 174.900 -0.032 0.000 0.978 276 G CA 0.008 45.095 45.100 -0.021 0.000 0.632 276 G HN 0.666 nan 8.290 nan 0.000 0.537 277 Q N -0.219 119.514 119.800 -0.112 0.000 2.542 277 Q HA 0.116 4.456 4.340 -0.001 0.000 0.381 277 Q C 1.903 177.921 176.000 0.031 0.000 1.243 277 Q CA 0.746 56.505 55.803 -0.074 0.000 1.098 277 Q CB 0.240 28.907 28.738 -0.117 0.000 1.200 277 Q HN 0.857 nan 8.270 nan 0.000 0.444 278 A N 4.281 127.134 122.820 0.055 0.000 1.897 278 A HA -0.145 4.175 4.320 -0.001 0.000 0.215 278 A C 0.428 178.091 177.584 0.131 0.000 1.181 278 A CA 0.848 52.932 52.037 0.078 0.000 0.620 278 A CB -0.185 18.856 19.000 0.068 0.000 0.821 278 A HN 0.722 nan 8.150 nan 0.000 0.443 279 Y N 0.625 120.933 120.300 0.013 0.000 2.335 279 Y HA 0.429 4.979 4.550 -0.001 0.000 0.331 279 Y C -0.266 175.646 175.900 0.021 0.000 1.094 279 Y CA -1.166 56.935 58.100 0.002 0.000 1.253 279 Y CB 0.738 39.191 38.460 -0.011 0.000 1.203 279 Y HN -0.054 nan 8.280 nan 0.000 0.508 280 V N 9.940 129.484 119.914 -0.616 0.000 2.368 280 V HA 0.264 4.383 4.120 -0.001 0.000 0.266 280 V C -2.010 173.417 176.094 -1.112 0.000 1.045 280 V CA -1.796 60.132 62.300 -0.619 0.000 0.899 280 V CB 0.541 32.113 31.823 -0.418 0.000 1.006 280 V HN 0.731 nan 8.190 nan 0.000 0.470 281 P HA 0.194 nan 4.420 nan 0.000 0.272 281 P C 0.346 177.119 177.300 -0.878 0.000 1.223 281 P CA -0.242 62.291 63.100 -0.945 0.000 0.784 281 P CB 0.829 31.907 31.700 -1.036 0.000 0.923 282 C N 0.378 119.266 119.300 -0.686 0.000 2.735 282 C HA 0.243 4.702 4.460 -0.001 0.000 0.271 282 C C 0.121 174.651 174.990 -0.766 0.000 1.281 282 C CA 0.492 59.136 59.018 -0.622 0.000 1.719 282 C CB -1.107 26.409 27.740 -0.372 0.000 2.024 282 C HN 0.485 nan 8.230 nan 0.000 0.566 283 Y N -1.650 118.219 120.300 -0.718 0.000 2.534 283 Y HA 0.507 5.057 4.550 -0.001 0.000 0.345 283 Y C -0.687 174.729 175.900 -0.807 0.000 1.031 283 Y CA -0.865 56.861 58.100 -0.625 0.000 1.022 283 Y CB 0.966 39.157 38.460 -0.450 0.000 1.292 283 Y HN -0.116 nan 8.280 nan 0.000 0.459 284 F N 3.741 123.458 119.950 -0.389 0.000 2.375 284 F HA 0.512 5.039 4.527 -0.001 0.000 0.361 284 F C -0.354 175.303 175.800 -0.239 0.000 1.117 284 F CA -1.011 56.708 58.000 -0.468 0.000 1.037 284 F CB 0.769 39.365 39.000 -0.674 0.000 1.192 284 F HN 0.200 nan 8.300 nan 0.000 0.452 285 I N 4.520 125.088 120.570 -0.002 0.000 2.297 285 I HA 0.214 4.384 4.170 -0.001 0.000 0.291 285 I C 0.054 176.240 176.117 0.115 0.000 1.033 285 I CA -0.370 60.977 61.300 0.077 0.000 1.253 285 I CB 0.413 38.374 38.000 -0.064 0.000 1.396 285 I HN 0.468 nan 8.210 nan 0.000 0.476 286 H N 5.554 124.665 119.070 0.068 0.000 2.502 286 H HA 0.412 4.968 4.556 -0.001 0.000 0.327 286 H C -0.423 174.939 175.328 0.058 0.000 1.099 286 H CA -0.596 55.498 56.048 0.077 0.000 1.323 286 H CB 2.759 32.458 29.762 -0.106 0.000 1.450 286 H HN 0.405 nan 8.280 nan 0.000 0.502 287 V N 5.640 125.667 119.914 0.188 0.000 2.380 287 V HA 0.258 4.377 4.120 -0.001 0.000 0.286 287 V C -1.044 175.082 176.094 0.053 0.000 1.015 287 V CA -0.681 61.697 62.300 0.130 0.000 0.834 287 V CB 0.525 32.461 31.823 0.188 0.000 1.009 287 V HN 0.485 nan 8.190 nan 0.000 0.428 288 L N 4.432 125.613 121.223 -0.070 0.000 2.472 288 L HA 0.776 5.115 4.340 -0.001 0.000 0.256 288 L C 0.160 176.909 176.870 -0.201 0.000 1.111 288 L CA -0.562 54.136 54.840 -0.237 0.000 0.800 288 L CB 1.377 43.122 42.059 -0.523 0.000 1.286 288 L HN 0.642 nan 8.230 nan 0.000 0.479 289 K N 1.432 121.648 120.400 -0.306 0.000 2.695 289 K HA 0.171 4.491 4.320 -0.001 0.000 0.255 289 K C -1.022 175.446 176.600 -0.221 0.000 1.016 289 K CA -0.552 55.636 56.287 -0.165 0.000 0.928 289 K CB 1.851 34.322 32.500 -0.047 0.000 1.235 289 K HN 0.485 nan 8.250 nan 0.000 0.467 290 K N 1.450 121.767 120.400 -0.138 0.000 2.401 290 K HA 0.092 4.411 4.320 -0.001 0.000 0.278 290 K C 0.759 177.359 176.600 0.001 0.000 1.018 290 K CA 0.469 56.735 56.287 -0.035 0.000 0.981 290 K CB 0.800 33.381 32.500 0.134 0.000 0.933 290 K HN 0.415 nan 8.250 nan 0.000 0.477 291 T N 1.632 116.194 114.554 0.013 0.000 2.739 291 T HA 0.155 4.504 4.350 -0.001 0.000 0.249 291 T C 0.585 175.308 174.700 0.039 0.000 1.050 291 T CA 0.826 62.938 62.100 0.020 0.000 1.165 291 T CB 0.055 68.935 68.868 0.020 0.000 0.872 291 T HN 0.798 nan 8.240 nan 0.000 0.411 292 G N 0.000 108.832 108.800 0.054 0.000 5.446 292 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 292 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 292 G CA 0.000 45.133 45.100 0.054 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925