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 1oex_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXQTIYTP SKSTTAKLLS GATWSISYGD GSSSSGDVYT DTVSVGGLTV DATA SEQUENCE TGQAVESAKK VSSSFTEDST IDGLLGLAFS TLNTVSPTQQ KTFFDNAKAS DATA SEQUENCE LDSPVFTADL GYHAPGTYNF GFIDTTAYTG SITYTAVSTK QGFWEWTSTG DATA SEQUENCE YAVGSGTFKS TSIDGIADTG TTLLYLPATV VSAYWAQVSG AKSSSSVGGY DATA SEQUENCE VFPcSATLPS FTFGVGSARI VIPGDYIDFG PISTGSSScF GGIQSSAGIG DATA SEQUENCE INIFGDVALK AAFVVFNGAT TPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.138 0.000 1.055 1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 1 S CB 0.000 63.240 63.200 0.068 0.000 0.593 2 T N -1.651 112.995 114.554 0.153 0.000 2.841 2 T HA 0.927 5.263 4.350 -0.023 0.000 0.296 2 T C 0.000 174.874 174.700 0.289 0.000 1.166 2 T CA -0.414 61.851 62.100 0.275 0.000 1.007 2 T CB 1.307 70.308 68.868 0.221 0.000 1.253 2 T HN 1.834 nan 8.240 nan 0.000 0.511 3 G N -0.595 108.477 108.800 0.452 0.000 2.619 3 G HA2 0.637 4.583 3.960 -0.023 0.000 0.296 3 G HA3 0.637 4.583 3.960 -0.023 0.000 0.296 3 G C -1.432 173.794 174.900 0.544 0.000 1.334 3 G CA -0.810 44.538 45.100 0.414 0.000 0.934 3 G HN 0.963 nan 8.290 nan 0.000 0.476 4 S N -0.896 115.047 115.700 0.404 0.000 2.668 4 S HA 0.761 5.217 4.470 -0.023 0.000 0.277 4 S C -0.568 174.187 174.600 0.258 0.000 1.170 4 S CA 0.031 58.458 58.200 0.378 0.000 0.994 4 S CB 0.980 64.419 63.200 0.399 0.000 1.051 4 S HN 1.778 nan 8.310 nan 0.000 0.484 5 A N 3.375 126.341 122.820 0.243 0.000 2.414 5 A HA 0.795 5.101 4.320 -0.023 0.000 0.306 5 A C -0.191 177.451 177.584 0.098 0.000 1.054 5 A CA -0.664 51.462 52.037 0.148 0.000 0.724 5 A CB 1.576 20.650 19.000 0.123 0.000 1.267 5 A HN 0.643 nan 8.150 nan 0.000 0.418 6 T N 1.730 116.312 114.554 0.046 0.000 2.832 6 T HA 0.484 4.820 4.350 -0.023 0.000 0.296 6 T C 0.196 174.891 174.700 -0.010 0.000 0.968 6 T CA 0.399 62.512 62.100 0.022 0.000 1.107 6 T CB 0.820 69.700 68.868 0.020 0.000 0.916 6 T HN 0.703 nan 8.240 nan 0.000 0.517 7 T N 2.733 117.283 114.554 -0.007 0.000 2.823 7 T HA 0.582 4.919 4.350 -0.023 0.000 0.279 7 T C -0.663 174.090 174.700 0.089 0.000 0.998 7 T CA -0.478 61.632 62.100 0.016 0.000 0.994 7 T CB 0.825 69.710 68.868 0.028 0.000 0.960 7 T HN 0.564 nan 8.240 nan 0.000 0.448 8 T N 6.933 121.549 114.554 0.104 0.000 2.861 8 T HA 0.567 4.904 4.350 -0.023 0.000 0.287 8 T C -2.758 171.938 174.700 -0.006 0.000 1.003 8 T CA -1.203 60.939 62.100 0.070 0.000 0.977 8 T CB 1.807 70.677 68.868 0.004 0.000 0.996 8 T HN 0.415 nan 8.240 nan 0.000 0.448 9 P HA 0.185 nan 4.420 nan 0.000 0.268 9 P C 1.040 178.201 177.300 -0.231 0.000 1.205 9 P CA -0.336 62.487 63.100 -0.463 0.000 0.771 9 P CB 0.382 31.808 31.700 -0.456 0.000 0.858 10 I N -0.688 119.752 120.570 -0.217 0.000 2.928 10 I HA 0.047 4.203 4.170 -0.023 0.000 0.266 10 I C 0.045 176.105 176.117 -0.095 0.000 1.234 10 I CA 0.679 61.910 61.300 -0.115 0.000 1.483 10 I CB -0.436 37.519 38.000 -0.075 0.000 1.097 10 I HN 0.208 nan 8.210 nan 0.000 0.455 11 D N -0.457 119.875 120.400 -0.113 0.000 2.692 11 D HA 0.105 4.731 4.640 -0.023 0.000 0.303 11 D C 0.536 176.788 176.300 -0.081 0.000 1.278 11 D CA -0.032 53.919 54.000 -0.082 0.000 0.852 11 D CB 0.702 41.465 40.800 -0.063 0.000 1.375 11 D HN -0.072 nan 8.370 nan 0.000 0.453 12 S N -0.947 114.709 115.700 -0.073 0.000 2.547 12 S HA -0.026 4.430 4.470 -0.023 0.000 0.235 12 S C 1.374 175.957 174.600 -0.029 0.000 0.980 12 S CA 0.361 58.520 58.200 -0.070 0.000 0.941 12 S CB -0.618 62.512 63.200 -0.116 0.000 0.763 12 S HN 0.490 nan 8.310 nan 0.000 0.532 13 L N 0.511 121.692 121.223 -0.070 0.000 2.607 13 L HA 0.233 4.559 4.340 -0.023 0.000 0.228 13 L C -0.205 176.632 176.870 -0.055 0.000 1.123 13 L CA -0.051 54.696 54.840 -0.156 0.000 0.890 13 L CB -0.387 41.470 42.059 -0.336 0.000 1.103 13 L HN 0.103 nan 8.230 nan 0.000 0.468 14 D N 0.374 120.718 120.400 -0.094 0.000 2.723 14 D HA -0.217 4.410 4.640 -0.023 0.000 0.236 14 D C 0.758 177.056 176.300 -0.003 0.000 1.138 14 D CA 0.730 54.606 54.000 -0.207 0.000 0.676 14 D CB -0.802 39.882 40.800 -0.194 0.000 1.069 14 D HN 0.307 nan 8.370 nan 0.000 0.430 15 D N -0.681 119.745 120.400 0.044 0.000 2.144 15 D HA 0.035 4.661 4.640 -0.023 0.000 0.199 15 D C 1.073 177.427 176.300 0.090 0.000 0.984 15 D CA 1.824 55.923 54.000 0.166 0.000 0.834 15 D CB 0.315 41.193 40.800 0.130 0.000 0.955 15 D HN 0.553 nan 8.370 nan 0.000 0.465 16 A N -1.162 121.629 122.820 -0.048 0.000 2.599 16 A HA 0.581 4.887 4.320 -0.023 0.000 0.290 16 A C -1.900 175.577 177.584 -0.179 0.000 1.101 16 A CA -0.694 51.361 52.037 0.029 0.000 0.674 16 A CB 0.803 19.849 19.000 0.077 0.000 1.277 16 A HN 0.024 nan 8.150 nan 0.000 0.419 17 Y N -0.144 120.185 120.300 0.048 0.000 2.462 17 Y HA 0.654 5.189 4.550 -0.024 0.000 0.346 17 Y C 0.262 176.157 175.900 -0.008 0.000 0.976 17 Y CA -0.649 57.464 58.100 0.021 0.000 1.044 17 Y CB 1.992 40.477 38.460 0.042 0.000 1.230 17 Y HN 0.744 nan 8.280 nan 0.000 0.455 18 I N -0.598 120.016 120.570 0.074 0.000 2.603 18 I HA 0.867 5.023 4.170 -0.023 0.000 0.300 18 I C -0.910 175.142 176.117 -0.108 0.000 1.017 18 I CA -0.675 60.608 61.300 -0.028 0.000 1.098 18 I CB 2.352 40.327 38.000 -0.041 0.000 1.279 18 I HN 0.449 nan 8.210 nan 0.000 0.437 19 T N 4.379 118.778 114.554 -0.258 0.000 2.921 19 T HA 0.466 4.802 4.350 -0.023 0.000 0.297 19 T C -2.790 171.759 174.700 -0.250 0.000 1.013 19 T CA -1.145 60.716 62.100 -0.399 0.000 0.990 19 T CB 1.900 70.081 68.868 -1.145 0.000 1.023 19 T HN 0.470 nan 8.240 nan 0.000 0.447 20 P HA 0.406 nan 4.420 nan 0.000 0.271 20 P C -1.043 176.214 177.300 -0.071 0.000 1.216 20 P CA -0.386 62.662 63.100 -0.086 0.000 0.776 20 P CB 0.664 32.330 31.700 -0.057 0.000 0.881 21 V N 3.480 123.351 119.914 -0.072 0.000 2.623 21 V HA 0.247 4.353 4.120 -0.023 0.000 0.304 21 V C -0.288 175.741 176.094 -0.108 0.000 1.054 21 V CA -0.639 61.595 62.300 -0.109 0.000 0.882 21 V CB 1.854 33.589 31.823 -0.147 0.000 1.002 21 V HN 0.354 nan 8.190 nan 0.000 0.424 22 Q N 4.070 123.808 119.800 -0.104 0.000 2.303 22 Q HA 0.675 5.001 4.340 -0.023 0.000 0.257 22 Q C -0.839 175.106 176.000 -0.092 0.000 0.941 22 Q CA 0.204 55.964 55.803 -0.071 0.000 0.931 22 Q CB 1.587 30.301 28.738 -0.039 0.000 1.215 22 Q HN 0.668 nan 8.270 nan 0.000 0.437 23 I N 1.974 122.491 120.570 -0.088 0.000 2.436 23 I HA 0.766 4.922 4.170 -0.023 0.000 0.289 23 I C 0.487 176.598 176.117 -0.009 0.000 1.010 23 I CA -0.661 60.561 61.300 -0.131 0.000 1.098 23 I CB 1.681 39.479 38.000 -0.336 0.000 1.266 23 I HN 0.696 nan 8.210 nan 0.000 0.434 24 G N 4.182 112.993 108.800 0.019 0.000 2.710 24 G HA2 -0.120 3.826 3.960 -0.023 0.000 0.668 24 G HA3 -0.120 3.826 3.960 -0.023 0.000 0.668 24 G C -0.646 174.288 174.900 0.058 0.000 1.320 24 G CA -0.872 44.285 45.100 0.095 0.000 0.860 24 G HN 0.586 nan 8.290 nan 0.000 0.538 25 T N 2.932 117.521 114.554 0.058 0.000 2.890 25 T HA 0.633 4.969 4.350 -0.023 0.000 0.295 25 T C -2.482 172.236 174.700 0.029 0.000 0.993 25 T CA -0.558 61.564 62.100 0.037 0.000 0.979 25 T CB 2.208 71.095 68.868 0.032 0.000 0.967 25 T HN 0.536 nan 8.240 nan 0.000 0.441 26 P HA 0.324 nan 4.420 nan 0.000 0.271 26 P C -0.471 176.846 177.300 0.028 0.000 1.233 26 P CA -0.522 62.590 63.100 0.021 0.000 0.789 26 P CB 0.389 32.098 31.700 0.015 0.000 0.951 27 A N 2.043 124.876 122.820 0.022 0.000 2.546 27 A HA 0.041 4.347 4.320 -0.023 0.000 0.243 27 A C -0.021 177.579 177.584 0.026 0.000 1.063 27 A CA 0.269 52.319 52.037 0.020 0.000 0.757 27 A CB -0.564 18.441 19.000 0.007 0.000 0.991 27 A HN 0.503 nan 8.150 nan 0.000 0.503 28 Q N 1.530 121.353 119.800 0.039 0.000 2.347 28 Q HA 0.353 4.679 4.340 -0.023 0.000 0.262 28 Q C -0.777 175.230 176.000 0.013 0.000 0.980 28 Q CA -0.240 55.591 55.803 0.047 0.000 0.867 28 Q CB 1.615 30.425 28.738 0.119 0.000 1.242 28 Q HN 0.699 nan 8.270 nan 0.000 0.453 29 T N 3.742 118.297 114.554 0.001 0.000 2.743 29 T HA 0.423 4.759 4.350 -0.023 0.000 0.293 29 T C -0.566 174.119 174.700 -0.024 0.000 0.945 29 T CA -0.339 61.748 62.100 -0.020 0.000 1.030 29 T CB 0.229 69.085 68.868 -0.020 0.000 0.912 29 T HN 0.208 nan 8.240 nan 0.000 0.483 30 L N 3.907 125.104 121.223 -0.044 0.000 2.354 30 L HA 0.439 4.765 4.340 -0.023 0.000 0.269 30 L C 0.265 177.095 176.870 -0.068 0.000 1.005 30 L CA -0.489 54.320 54.840 -0.051 0.000 0.819 30 L CB 1.699 43.725 42.059 -0.054 0.000 1.311 30 L HN 0.557 nan 8.230 nan 0.000 0.423 31 N N 2.672 121.329 118.700 -0.071 0.000 2.439 31 N HA 0.549 5.275 4.740 -0.023 0.000 0.249 31 N C -1.220 174.241 175.510 -0.082 0.000 1.003 31 N CA -0.397 52.607 53.050 -0.076 0.000 0.942 31 N CB 0.762 39.207 38.487 -0.070 0.000 1.115 31 N HN 0.332 nan 8.380 nan 0.000 0.505 32 L N 0.765 121.947 121.223 -0.068 0.000 2.334 32 L HA 0.403 4.730 4.340 -0.023 0.000 0.272 32 L C -0.021 176.857 176.870 0.013 0.000 1.020 32 L CA -0.972 53.833 54.840 -0.057 0.000 0.812 32 L CB 1.350 43.380 42.059 -0.049 0.000 1.264 32 L HN 0.410 nan 8.230 nan 0.000 0.439 33 D N 1.795 122.197 120.400 0.002 0.000 2.365 33 D HA 0.203 4.829 4.640 -0.023 0.000 0.237 33 D C -0.611 175.779 176.300 0.151 0.000 1.190 33 D CA -0.112 53.932 54.000 0.072 0.000 0.867 33 D CB 0.280 41.111 40.800 0.051 0.000 1.050 33 D HN 0.156 nan 8.370 nan 0.000 0.491 34 F N 2.490 122.337 119.950 -0.171 0.000 2.506 34 F HA 0.065 4.579 4.527 -0.023 0.000 0.371 34 F C 0.986 176.688 175.800 -0.164 0.000 1.078 34 F CA -0.490 57.323 58.000 -0.313 0.000 1.195 34 F CB 0.779 39.345 39.000 -0.723 0.000 1.099 34 F HN 0.239 nan 8.300 nan 0.000 0.548 35 D N 2.890 123.287 120.400 -0.005 0.000 2.446 35 D HA 0.082 4.708 4.640 -0.023 0.000 0.251 35 D C 0.816 177.168 176.300 0.086 0.000 1.137 35 D CA -0.464 53.581 54.000 0.076 0.000 0.890 35 D CB 1.047 41.909 40.800 0.103 0.000 1.071 35 D HN 0.516 nan 8.370 nan 0.000 0.528 36 T N -0.218 114.397 114.554 0.102 0.000 3.163 36 T HA 0.094 4.430 4.350 -0.023 0.000 0.260 36 T C 1.548 176.496 174.700 0.412 0.000 1.156 36 T CA 0.346 62.554 62.100 0.180 0.000 1.072 36 T CB 0.114 68.977 68.868 -0.008 0.000 0.937 36 T HN 0.293 nan 8.240 nan 0.000 0.528 37 G N 0.736 109.757 108.800 0.367 0.000 3.189 37 G HA2 0.433 4.379 3.960 -0.023 0.000 0.225 37 G HA3 0.433 4.379 3.960 -0.023 0.000 0.225 37 G C 0.341 175.564 174.900 0.538 0.000 1.159 37 G CA 0.138 45.511 45.100 0.455 0.000 0.763 37 G HN 0.796 nan 8.290 nan 0.000 0.549 38 S N -2.018 113.936 115.700 0.423 0.000 2.688 38 S HA 0.646 5.102 4.470 -0.023 0.000 0.275 38 S C -0.247 174.500 174.600 0.246 0.000 1.175 38 S CA -0.268 58.159 58.200 0.379 0.000 0.818 38 S CB 1.692 65.190 63.200 0.497 0.000 1.157 38 S HN -0.020 nan 8.310 nan 0.000 0.482 39 S N 0.137 115.949 115.700 0.186 0.000 3.082 39 S HA 0.398 4.854 4.470 -0.023 0.000 0.253 39 S C -1.578 173.059 174.600 0.062 0.000 0.961 39 S CA -0.438 57.825 58.200 0.104 0.000 1.129 39 S CB -0.048 63.205 63.200 0.089 0.000 1.083 39 S HN 0.672 nan 8.310 nan 0.000 0.605 40 D N 1.634 122.087 120.400 0.088 0.000 2.256 40 D HA 0.394 5.020 4.640 -0.023 0.000 0.246 40 D C -0.869 175.409 176.300 -0.036 0.000 1.042 40 D CA -0.319 53.695 54.000 0.023 0.000 0.841 40 D CB 1.485 42.328 40.800 0.071 0.000 1.223 40 D HN 0.119 nan 8.370 nan 0.000 0.470 41 L N 4.681 125.819 121.223 -0.140 0.000 2.264 41 L HA 0.476 4.802 4.340 -0.023 0.000 0.287 41 L C -1.121 175.605 176.870 -0.239 0.000 1.039 41 L CA -0.564 54.143 54.840 -0.222 0.000 0.829 41 L CB 0.108 42.033 42.059 -0.223 0.000 1.211 41 L HN 0.479 nan 8.230 nan 0.000 0.427 42 W N 6.016 127.100 121.300 -0.360 0.000 2.864 42 W HA 0.725 5.371 4.660 -0.023 0.000 0.343 42 W C -1.870 174.528 176.519 -0.202 0.000 1.109 42 W CA -1.022 56.051 57.345 -0.453 0.000 1.192 42 W CB 1.163 30.144 29.460 -0.797 0.000 1.426 42 W HN 0.276 nan 8.180 nan 0.000 0.529 43 V N -0.358 119.702 119.914 0.244 0.000 2.925 43 V HA 0.560 4.666 4.120 -0.023 0.000 0.311 43 V C -0.728 175.642 176.094 0.459 0.000 1.104 43 V CA -1.270 61.127 62.300 0.162 0.000 0.954 43 V CB 1.690 33.551 31.823 0.063 0.000 1.022 43 V HN 0.504 nan 8.190 nan 0.000 0.427 44 F N 2.142 122.248 119.950 0.260 0.000 2.602 44 F HA 0.556 5.070 4.527 -0.023 0.000 0.367 44 F C 1.090 177.028 175.800 0.230 0.000 1.126 44 F CA 1.547 59.711 58.000 0.274 0.000 1.321 44 F CB 0.900 40.010 39.000 0.183 0.000 1.094 44 F HN 0.911 nan 8.300 nan 0.000 0.594 45 S N -0.158 115.752 115.700 0.351 0.000 2.625 45 S HA 0.332 4.788 4.470 -0.023 0.000 0.271 45 S C 0.559 175.248 174.600 0.148 0.000 1.161 45 S CA -0.147 58.196 58.200 0.237 0.000 0.820 45 S CB 1.105 64.454 63.200 0.247 0.000 1.137 45 S HN 0.645 nan 8.310 nan 0.000 0.470 46 S N 1.023 116.753 115.700 0.051 0.000 2.465 46 S HA -0.061 4.396 4.470 -0.023 0.000 0.241 46 S C 1.020 175.645 174.600 0.042 0.000 1.000 46 S CA 1.242 59.457 58.200 0.025 0.000 0.964 46 S CB -0.552 62.621 63.200 -0.045 0.000 0.763 46 S HN 0.737 nan 8.310 nan 0.000 0.512 47 E N 1.110 121.348 120.200 0.062 0.000 2.358 47 E HA 0.024 4.361 4.350 -0.023 0.000 0.195 47 E C -0.013 176.627 176.600 0.068 0.000 1.010 47 E CA 0.452 56.896 56.400 0.073 0.000 0.856 47 E CB -0.080 29.688 29.700 0.114 0.000 0.795 47 E HN 0.479 nan 8.360 nan 0.000 0.504 48 T N 1.968 116.576 114.554 0.089 0.000 2.916 48 T HA 0.032 4.368 4.350 -0.023 0.000 0.303 48 T C 0.192 174.928 174.700 0.061 0.000 1.025 48 T CA -0.024 62.115 62.100 0.065 0.000 1.142 48 T CB 1.055 69.981 68.868 0.096 0.000 0.947 48 T HN -0.055 nan 8.240 nan 0.000 0.544 49 T N 3.481 118.054 114.554 0.031 0.000 2.800 49 T HA 0.081 4.417 4.350 -0.023 0.000 0.283 49 T C 1.640 176.378 174.700 0.063 0.000 0.999 49 T CA 0.129 62.249 62.100 0.034 0.000 1.176 49 T CB 0.243 69.119 68.868 0.013 0.000 0.973 49 T HN 0.735 nan 8.240 nan 0.000 0.519 50 A N 3.981 126.836 122.820 0.059 0.000 1.908 50 A HA -0.117 4.189 4.320 -0.023 0.000 0.218 50 A C 2.471 180.102 177.584 0.078 0.000 1.181 50 A CA 1.820 53.900 52.037 0.071 0.000 0.627 50 A CB -0.828 18.203 19.000 0.052 0.000 0.818 50 A HN 0.898 nan 8.150 nan 0.000 0.445 51 S N -0.254 115.483 115.700 0.063 0.000 2.507 51 S HA -0.108 4.349 4.470 -0.023 0.000 0.235 51 S C 1.182 175.835 174.600 0.088 0.000 0.988 51 S CA 1.299 59.537 58.200 0.063 0.000 0.944 51 S CB -0.333 62.894 63.200 0.045 0.000 0.762 51 S HN 0.701 nan 8.310 nan 0.000 0.526 52 E N 0.459 120.725 120.200 0.109 0.000 2.474 52 E HA 0.235 4.571 4.350 -0.023 0.000 0.195 52 E C -0.121 176.643 176.600 0.274 0.000 1.039 52 E CA -0.177 56.316 56.400 0.155 0.000 0.881 52 E CB 0.630 30.394 29.700 0.106 0.000 0.970 52 E HN 0.362 nan 8.360 nan 0.000 0.486 56 T N 1.944 116.423 114.554 -0.125 0.000 2.832 56 T HA 0.675 5.012 4.350 -0.023 0.000 0.296 56 T C 0.056 174.768 174.700 0.019 0.000 0.968 56 T CA -0.440 61.636 62.100 -0.040 0.000 1.107 56 T CB -0.093 68.756 68.868 -0.031 0.000 0.916 56 T HN 0.458 nan 8.240 nan 0.000 0.517 57 I N 0.828 121.443 120.570 0.075 0.000 2.607 57 I HA 0.602 4.758 4.170 -0.023 0.000 0.305 57 I C -0.624 175.595 176.117 0.170 0.000 0.995 57 I CA -1.427 59.969 61.300 0.160 0.000 1.148 57 I CB 1.386 39.481 38.000 0.159 0.000 1.323 57 I HN 0.593 nan 8.210 nan 0.000 0.461 58 Y N 3.487 123.822 120.300 0.058 0.000 2.316 58 Y HA 0.392 4.929 4.550 -0.023 0.000 0.331 58 Y C -0.439 175.454 175.900 -0.010 0.000 1.083 58 Y CA -0.315 57.790 58.100 0.008 0.000 1.206 58 Y CB 1.267 39.727 38.460 0.001 0.000 1.195 58 Y HN 0.646 nan 8.280 nan 0.000 0.497 59 T N 9.580 123.899 114.554 -0.393 0.000 2.947 59 T HA 0.183 4.520 4.350 -0.023 0.000 0.337 59 T C -1.950 172.276 174.700 -0.791 0.000 1.139 59 T CA -1.370 60.445 62.100 -0.475 0.000 0.992 59 T CB 1.066 69.810 68.868 -0.207 0.000 1.043 59 T HN 0.565 nan 8.240 nan 0.000 0.498 60 P HA -0.105 nan 4.420 nan 0.000 0.218 60 P C 1.569 178.597 177.300 -0.453 0.000 1.149 60 P CA 0.846 63.346 63.100 -1.000 0.000 0.817 60 P CB 0.013 30.873 31.700 -1.399 0.000 0.785 61 S N -1.057 114.455 115.700 -0.314 0.000 2.603 61 S HA 0.018 4.475 4.470 -0.023 0.000 0.229 61 S C 1.406 175.939 174.600 -0.112 0.000 0.972 61 S CA 0.525 58.638 58.200 -0.146 0.000 0.935 61 S CB -0.774 62.370 63.200 -0.092 0.000 0.769 61 S HN 0.208 nan 8.310 nan 0.000 0.536 62 K N 0.960 121.275 120.400 -0.143 0.000 2.373 62 K HA 0.260 4.566 4.320 -0.023 0.000 0.202 62 K C 0.089 176.657 176.600 -0.053 0.000 1.025 62 K CA -0.064 56.174 56.287 -0.082 0.000 1.115 62 K CB 0.715 33.171 32.500 -0.073 0.000 0.858 62 K HN 0.250 nan 8.250 nan 0.000 0.525 63 S N 1.015 116.677 115.700 -0.063 0.000 2.474 63 S HA 0.076 4.532 4.470 -0.023 0.000 0.321 63 S C 1.088 175.696 174.600 0.014 0.000 1.080 63 S CA -0.680 57.521 58.200 0.002 0.000 1.106 63 S CB 1.029 64.265 63.200 0.060 0.000 0.984 63 S HN 0.335 nan 8.310 nan 0.000 0.464 64 T N 1.137 115.705 114.554 0.023 0.000 3.007 64 T HA -0.090 4.247 4.350 -0.023 0.000 0.270 64 T C 1.442 176.167 174.700 0.041 0.000 1.107 64 T CA 1.429 63.545 62.100 0.026 0.000 1.118 64 T CB -0.711 68.170 68.868 0.022 0.000 0.889 64 T HN 0.681 nan 8.240 nan 0.000 0.506 65 T N -0.642 113.943 114.554 0.052 0.000 3.086 65 T HA 0.606 4.942 4.350 -0.023 0.000 0.250 65 T C 0.843 175.598 174.700 0.092 0.000 1.074 65 T CA -0.048 62.089 62.100 0.062 0.000 0.988 65 T CB -0.152 68.748 68.868 0.053 0.000 0.988 65 T HN 0.573 nan 8.240 nan 0.000 0.530 66 A N 1.790 124.676 122.820 0.109 0.000 2.440 66 A HA 0.556 4.862 4.320 -0.023 0.000 0.251 66 A C 0.050 177.762 177.584 0.214 0.000 1.089 66 A CA -0.412 51.732 52.037 0.179 0.000 0.779 66 A CB 0.254 19.320 19.000 0.111 0.000 1.022 66 A HN 0.486 nan 8.150 nan 0.000 0.492 67 K N 1.732 122.295 120.400 0.270 0.000 2.443 67 K HA 0.412 4.718 4.320 -0.023 0.000 0.252 67 K C -1.266 175.438 176.600 0.174 0.000 0.933 67 K CA -0.791 55.614 56.287 0.196 0.000 0.792 67 K CB 2.212 34.773 32.500 0.102 0.000 1.185 67 K HN 0.555 nan 8.250 nan 0.000 0.425 68 L N 3.720 124.956 121.223 0.023 0.000 2.410 68 L HA 0.149 4.475 4.340 -0.023 0.000 0.273 68 L C -0.739 176.030 176.870 -0.169 0.000 1.144 68 L CA -0.255 54.386 54.840 -0.332 0.000 0.863 68 L CB 0.310 42.191 42.059 -0.297 0.000 1.140 68 L HN 0.526 nan 8.230 nan 0.000 0.463 69 L N 5.221 126.332 121.223 -0.188 0.000 2.363 69 L HA 0.260 4.587 4.340 -0.023 0.000 0.286 69 L C 0.410 177.229 176.870 -0.085 0.000 1.106 69 L CA 0.653 55.442 54.840 -0.086 0.000 0.859 69 L CB 0.384 42.414 42.059 -0.047 0.000 1.223 69 L HN 0.787 nan 8.230 nan 0.000 0.446 70 S N 3.921 119.584 115.700 -0.061 0.000 2.537 70 S HA 0.397 4.854 4.470 -0.023 0.000 0.286 70 S C 1.371 175.949 174.600 -0.036 0.000 1.299 70 S CA 0.556 58.726 58.200 -0.051 0.000 1.067 70 S CB 0.000 63.181 63.200 -0.033 0.000 0.864 70 S HN 1.319 nan 8.310 nan 0.000 0.494 71 G N 2.925 111.704 108.800 -0.035 0.000 2.212 71 G HA2 -0.184 3.762 3.960 -0.023 0.000 0.266 71 G HA3 -0.184 3.762 3.960 -0.023 0.000 0.266 71 G C 0.251 175.143 174.900 -0.014 0.000 0.978 71 G CA 0.203 45.289 45.100 -0.023 0.000 0.632 71 G HN 1.444 nan 8.290 nan 0.000 0.537 72 A N 0.375 123.189 122.820 -0.011 0.000 2.331 72 A HA 0.826 5.133 4.320 -0.023 0.000 0.283 72 A C 0.628 178.241 177.584 0.048 0.000 1.142 72 A CA 1.114 53.163 52.037 0.020 0.000 0.812 72 A CB 0.664 19.678 19.000 0.023 0.000 1.074 72 A HN 1.743 nan 8.150 nan 0.000 0.497 73 T N -0.386 114.210 114.554 0.069 0.000 2.887 73 T HA 0.835 5.171 4.350 -0.023 0.000 0.292 73 T C -0.658 174.148 174.700 0.176 0.000 1.087 73 T CA -0.701 61.444 62.100 0.074 0.000 1.009 73 T CB 1.615 70.462 68.868 -0.036 0.000 1.203 73 T HN 1.392 nan 8.240 nan 0.000 0.518 74 W N -0.274 120.999 121.300 -0.045 0.000 3.083 74 W HA 0.776 5.422 4.660 -0.023 0.000 0.333 74 W C -1.775 174.691 176.519 -0.089 0.000 1.217 74 W CA -1.194 56.119 57.345 -0.054 0.000 1.170 74 W CB 1.026 30.466 29.460 -0.034 0.000 1.437 74 W HN 1.035 nan 8.180 nan 0.000 0.557 75 S N 2.520 118.237 115.700 0.029 0.000 2.605 75 S HA 0.580 5.037 4.470 -0.023 0.000 0.279 75 S C -1.971 172.617 174.600 -0.021 0.000 1.166 75 S CA -0.497 57.596 58.200 -0.179 0.000 0.975 75 S CB 0.902 63.985 63.200 -0.196 0.000 1.111 75 S HN 0.609 nan 8.310 nan 0.000 0.465 76 I N 3.984 124.522 120.570 -0.053 0.000 2.769 76 I HA 0.800 4.956 4.170 -0.023 0.000 0.298 76 I C -0.740 175.248 176.117 -0.214 0.000 1.128 76 I CA -0.248 60.984 61.300 -0.113 0.000 1.031 76 I CB 2.236 40.197 38.000 -0.066 0.000 1.235 76 I HN 0.816 nan 8.210 nan 0.000 0.423 77 S N 4.306 119.830 115.700 -0.292 0.000 2.595 77 S HA 0.697 5.154 4.470 -0.023 0.000 0.281 77 S C -1.403 173.005 174.600 -0.322 0.000 1.117 77 S CA -0.634 57.444 58.200 -0.203 0.000 0.873 77 S CB 1.665 64.838 63.200 -0.045 0.000 1.108 77 S HN 0.531 nan 8.310 nan 0.000 0.477 78 Y N -0.378 120.021 120.300 0.165 0.000 2.630 78 Y HA 0.650 5.187 4.550 -0.023 0.000 0.337 78 Y C 1.677 177.639 175.900 0.103 0.000 1.051 78 Y CA -0.705 57.497 58.100 0.170 0.000 1.121 78 Y CB 1.172 39.770 38.460 0.229 0.000 1.299 78 Y HN 0.822 nan 8.280 nan 0.000 0.498 79 G N -0.035 108.923 108.800 0.263 0.000 2.450 79 G HA2 -0.281 3.666 3.960 -0.023 0.000 0.220 79 G HA3 -0.281 3.666 3.960 -0.023 0.000 0.220 79 G C 0.807 175.755 174.900 0.079 0.000 1.130 79 G CA 1.334 46.505 45.100 0.118 0.000 0.760 79 G HN 0.794 nan 8.290 nan 0.000 0.557 80 D N -0.922 119.539 120.400 0.102 0.000 2.349 80 D HA 0.257 4.884 4.640 -0.023 0.000 0.224 80 D C 1.708 178.038 176.300 0.049 0.000 1.029 80 D CA 0.755 54.784 54.000 0.049 0.000 0.879 80 D CB -0.434 40.382 40.800 0.027 0.000 0.906 80 D HN 0.504 nan 8.370 nan 0.000 0.528 81 G N -0.693 108.160 108.800 0.089 0.000 2.195 81 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.246 81 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.246 81 G C 0.453 175.411 174.900 0.095 0.000 0.984 81 G CA 0.197 45.340 45.100 0.071 0.000 0.633 81 G HN 0.449 nan 8.290 nan 0.000 0.525 82 S N 0.178 115.956 115.700 0.130 0.000 2.600 82 S HA 0.706 5.163 4.470 -0.023 0.000 0.265 82 S C 0.463 175.300 174.600 0.396 0.000 1.325 82 S CA 0.558 58.851 58.200 0.155 0.000 1.002 82 S CB 1.607 64.729 63.200 -0.130 0.000 0.921 82 S HN 1.853 nan 8.310 nan 0.000 0.554 83 S N -0.239 115.719 115.700 0.430 0.000 2.615 83 S HA 0.818 5.275 4.470 -0.023 0.000 0.269 83 S C -0.838 173.827 174.600 0.109 0.000 1.161 83 S CA -0.728 57.630 58.200 0.262 0.000 0.817 83 S CB 1.707 64.944 63.200 0.061 0.000 1.131 83 S HN 0.810 nan 8.310 nan 0.000 0.467 84 S N -0.048 115.538 115.700 -0.190 0.000 2.611 84 S HA 0.878 5.334 4.470 -0.023 0.000 0.268 84 S C -1.571 172.557 174.600 -0.786 0.000 1.156 84 S CA 0.136 58.016 58.200 -0.534 0.000 0.817 84 S CB 0.981 63.553 63.200 -1.046 0.000 1.122 84 S HN 2.304 nan 8.310 nan 0.000 0.466 85 S N 0.548 115.542 115.700 -1.177 0.000 2.587 85 S HA 0.969 5.426 4.470 -0.023 0.000 0.269 85 S C -0.009 173.630 174.600 -1.602 0.000 1.154 85 S CA -0.053 57.155 58.200 -1.654 0.000 0.824 85 S CB 0.753 63.457 63.200 -0.827 0.000 1.118 85 S HN 2.116 nan 8.310 nan 0.000 0.462 86 G N 0.738 108.528 108.800 -1.684 0.000 2.452 86 G HA2 0.476 4.422 3.960 -0.023 0.000 0.224 86 G HA3 0.476 4.422 3.960 -0.023 0.000 0.224 86 G C -2.164 172.571 174.900 -0.274 0.000 1.208 86 G CA 0.133 44.841 45.100 -0.652 0.000 0.946 86 G HN 1.121 nan 8.290 nan 0.000 0.481 87 D N -1.331 119.205 120.400 0.227 0.000 2.621 87 D HA 0.707 5.334 4.640 -0.023 0.000 0.255 87 D C -0.511 176.027 176.300 0.396 0.000 1.122 87 D CA -0.954 53.196 54.000 0.250 0.000 1.096 87 D CB 1.568 42.416 40.800 0.080 0.000 1.282 87 D HN 0.703 nan 8.370 nan 0.000 0.619 88 V N -0.127 119.867 119.914 0.132 0.000 2.638 88 V HA 0.391 4.497 4.120 -0.023 0.000 0.306 88 V C -1.274 174.751 176.094 -0.115 0.000 1.052 88 V CA -0.782 61.578 62.300 0.100 0.000 0.885 88 V CB 1.132 33.001 31.823 0.077 0.000 0.999 88 V HN 0.512 nan 8.190 nan 0.000 0.424 89 Y N 1.328 121.697 120.300 0.115 0.000 2.487 89 Y HA 0.656 5.193 4.550 -0.023 0.000 0.337 89 Y C 0.873 176.810 175.900 0.062 0.000 1.076 89 Y CA -0.751 57.415 58.100 0.109 0.000 1.115 89 Y CB 2.237 40.812 38.460 0.191 0.000 1.235 89 Y HN 0.706 nan 8.280 nan 0.000 0.468 90 T N -1.039 113.631 114.554 0.193 0.000 2.867 90 T HA 0.607 4.944 4.350 -0.023 0.000 0.282 90 T C -0.981 173.806 174.700 0.144 0.000 1.000 90 T CA -0.516 61.656 62.100 0.120 0.000 1.042 90 T CB 1.867 70.774 68.868 0.065 0.000 0.973 90 T HN 0.568 nan 8.240 nan 0.000 0.465 91 D N 0.068 120.518 120.400 0.083 0.000 2.665 91 D HA 0.341 4.967 4.640 -0.023 0.000 0.287 91 D C -0.960 175.358 176.300 0.029 0.000 1.266 91 D CA -0.424 53.620 54.000 0.072 0.000 0.830 91 D CB 2.205 43.059 40.800 0.089 0.000 1.356 91 D HN 0.575 nan 8.370 nan 0.000 0.437 92 T N 0.599 115.170 114.554 0.028 0.000 2.814 92 T HA 0.474 4.811 4.350 -0.023 0.000 0.297 92 T C -0.175 174.524 174.700 -0.001 0.000 0.956 92 T CA -0.228 61.883 62.100 0.019 0.000 1.123 92 T CB 0.614 69.496 68.868 0.024 0.000 0.902 92 T HN 0.110 nan 8.240 nan 0.000 0.528 93 V N 3.496 123.423 119.914 0.021 0.000 2.531 93 V HA 0.510 4.616 4.120 -0.023 0.000 0.301 93 V C -0.201 175.932 176.094 0.066 0.000 1.034 93 V CA -0.764 61.532 62.300 -0.006 0.000 0.865 93 V CB 2.174 33.983 31.823 -0.024 0.000 0.995 93 V HN 0.927 nan 8.190 nan 0.000 0.424 94 S N 3.284 118.965 115.700 -0.030 0.000 2.500 94 S HA 0.764 5.220 4.470 -0.023 0.000 0.301 94 S C -0.668 173.853 174.600 -0.131 0.000 1.092 94 S CA -0.629 57.571 58.200 0.000 0.000 1.030 94 S CB 2.049 65.258 63.200 0.014 0.000 1.031 94 S HN 0.449 nan 8.310 nan 0.000 0.483 95 V N 2.041 121.879 119.914 -0.126 0.000 2.409 95 V HA 0.624 4.731 4.120 -0.023 0.000 0.290 95 V C 0.804 176.916 176.094 0.030 0.000 1.017 95 V CA -0.189 62.009 62.300 -0.170 0.000 0.841 95 V CB 0.740 32.254 31.823 -0.516 0.000 1.003 95 V HN 1.253 nan 8.190 nan 0.000 0.426 96 G N 3.582 112.421 108.800 0.066 0.000 2.225 96 G HA2 0.038 3.984 3.960 -0.023 0.000 0.267 96 G HA3 0.038 3.984 3.960 -0.023 0.000 0.267 96 G C 1.183 176.161 174.900 0.131 0.000 1.024 96 G CA 0.883 46.062 45.100 0.131 0.000 0.784 96 G HN 2.284 nan 8.290 nan 0.000 0.507 97 G N -2.134 106.719 108.800 0.089 0.000 2.217 97 G HA2 -0.014 3.932 3.960 -0.023 0.000 0.246 97 G HA3 -0.014 3.932 3.960 -0.023 0.000 0.246 97 G C 0.443 175.399 174.900 0.095 0.000 0.990 97 G CA 0.520 45.670 45.100 0.084 0.000 0.627 97 G HN 1.903 nan 8.290 nan 0.000 0.522 98 L N 2.838 124.136 121.223 0.125 0.000 2.260 98 L HA 0.765 5.092 4.340 -0.023 0.000 0.289 98 L C 0.058 177.009 176.870 0.135 0.000 1.057 98 L CA -0.096 54.822 54.840 0.130 0.000 0.811 98 L CB 1.288 43.446 42.059 0.164 0.000 1.184 98 L HN 0.077 nan 8.230 nan 0.000 0.429 99 T N 4.734 119.335 114.554 0.078 0.000 2.794 99 T HA 0.599 4.935 4.350 -0.023 0.000 0.280 99 T C -0.592 174.120 174.700 0.019 0.000 0.987 99 T CA -0.386 61.757 62.100 0.071 0.000 0.993 99 T CB 1.460 70.353 68.868 0.042 0.000 0.939 99 T HN 0.363 nan 8.240 nan 0.000 0.449 100 V N 4.060 123.999 119.914 0.043 0.000 2.448 100 V HA 0.545 4.651 4.120 -0.023 0.000 0.295 100 V C 0.596 176.689 176.094 -0.002 0.000 1.025 100 V CA -0.911 61.362 62.300 -0.046 0.000 0.859 100 V CB 1.875 33.601 31.823 -0.162 0.000 0.988 100 V HN 1.100 nan 8.190 nan 0.000 0.431 101 T N 0.523 115.066 114.554 -0.019 0.000 2.928 101 T HA 0.616 4.953 4.350 -0.023 0.000 0.284 101 T C 0.985 175.681 174.700 -0.008 0.000 1.008 101 T CA 0.190 62.289 62.100 -0.002 0.000 1.057 101 T CB 1.507 70.375 68.868 -0.000 0.000 1.018 101 T HN 1.824 nan 8.240 nan 0.000 0.493 102 G N 0.822 109.627 108.800 0.007 0.000 2.160 102 G HA2 -0.247 3.699 3.960 -0.023 0.000 0.251 102 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.251 102 G C -0.053 174.847 174.900 0.001 0.000 1.008 102 G CA 0.312 45.416 45.100 0.007 0.000 0.724 102 G HN 1.056 nan 8.290 nan 0.000 0.514 103 Q N 0.580 120.382 119.800 0.004 0.000 2.332 103 Q HA 0.662 4.988 4.340 -0.023 0.000 0.263 103 Q C 0.584 176.582 176.000 -0.003 0.000 0.979 103 Q CA 0.492 56.295 55.803 -0.000 0.000 0.885 103 Q CB 0.850 29.605 28.738 0.028 0.000 1.218 103 Q HN 1.232 nan 8.270 nan 0.000 0.405 104 A N 4.163 126.974 122.820 -0.015 0.000 2.491 104 A HA 0.419 4.726 4.320 -0.023 0.000 0.261 104 A C -0.739 176.810 177.584 -0.058 0.000 1.101 104 A CA -0.392 51.633 52.037 -0.019 0.000 0.772 104 A CB 0.151 19.132 19.000 -0.031 0.000 1.043 104 A HN 0.550 nan 8.150 nan 0.000 0.501 105 V N 4.465 124.361 119.914 -0.030 0.000 2.350 105 V HA 0.208 4.315 4.120 -0.023 0.000 0.285 105 V C -0.027 176.064 176.094 -0.006 0.000 1.014 105 V CA -0.451 61.797 62.300 -0.087 0.000 0.831 105 V CB 1.122 32.834 31.823 -0.185 0.000 1.000 105 V HN 0.961 nan 8.190 nan 0.000 0.433 106 E N 2.613 122.708 120.200 -0.176 0.000 2.089 106 E HA 0.292 4.629 4.350 -0.023 0.000 0.284 106 E C -0.088 176.543 176.600 0.052 0.000 1.023 106 E CA -0.092 56.091 56.400 -0.362 0.000 0.819 106 E CB 1.345 30.238 29.700 -1.345 0.000 1.076 106 E HN 0.587 nan 8.360 nan 0.000 0.396 107 S N 2.719 118.701 115.700 0.470 0.000 2.452 107 S HA 0.411 4.867 4.470 -0.023 0.000 0.284 107 S C -0.121 174.870 174.600 0.651 0.000 1.171 107 S CA -0.735 57.794 58.200 0.548 0.000 1.064 107 S CB 0.503 64.034 63.200 0.552 0.000 0.967 107 S HN 0.554 nan 8.310 nan 0.000 0.484 108 A N 5.199 128.353 122.820 0.556 0.000 2.451 108 A HA 0.330 4.636 4.320 -0.023 0.000 0.266 108 A C 1.039 178.672 177.584 0.082 0.000 1.119 108 A CA -0.282 51.935 52.037 0.301 0.000 0.786 108 A CB 0.164 19.224 19.000 0.100 0.000 1.061 108 A HN 1.015 nan 8.150 nan 0.000 0.503 109 K N 1.049 121.413 120.400 -0.061 0.000 2.167 109 K HA 0.013 4.319 4.320 -0.023 0.000 0.203 109 K C 0.051 176.585 176.600 -0.109 0.000 1.052 109 K CA 1.104 57.348 56.287 -0.073 0.000 0.956 109 K CB 0.060 32.493 32.500 -0.111 0.000 0.735 109 K HN 0.694 nan 8.250 nan 0.000 0.451 110 K N 0.293 120.573 120.400 -0.200 0.000 2.527 110 K HA 0.335 4.642 4.320 -0.023 0.000 0.260 110 K C -1.412 175.029 176.600 -0.265 0.000 0.937 110 K CA -0.788 55.389 56.287 -0.182 0.000 0.826 110 K CB 2.934 35.332 32.500 -0.170 0.000 1.359 110 K HN -0.137 nan 8.250 nan 0.000 0.434 111 V N -1.586 118.219 119.914 -0.182 0.000 3.007 111 V HA 0.657 4.763 4.120 -0.023 0.000 0.311 111 V C -0.060 176.068 176.094 0.057 0.000 1.120 111 V CA -0.857 61.355 62.300 -0.147 0.000 0.980 111 V CB 1.669 33.347 31.823 -0.241 0.000 1.033 111 V HN 0.908 nan 8.190 nan 0.000 0.429 112 S N 2.217 118.037 115.700 0.200 0.000 2.624 112 S HA 0.295 4.752 4.470 -0.023 0.000 0.263 112 S C 1.151 175.865 174.600 0.190 0.000 1.287 112 S CA 0.333 58.636 58.200 0.171 0.000 0.990 112 S CB 1.064 64.362 63.200 0.164 0.000 0.950 112 S HN 1.063 nan 8.310 nan 0.000 0.561 113 S N 1.266 117.031 115.700 0.108 0.000 2.368 113 S HA -0.101 4.356 4.470 -0.023 0.000 0.225 113 S C 2.165 176.822 174.600 0.094 0.000 1.030 113 S CA 1.513 59.772 58.200 0.098 0.000 0.999 113 S CB -0.776 62.457 63.200 0.054 0.000 0.844 113 S HN 0.741 nan 8.310 nan 0.000 0.459 114 S N 1.098 116.805 115.700 0.011 0.000 2.383 114 S HA -0.045 4.412 4.470 -0.023 0.000 0.229 114 S C 1.498 176.088 174.600 -0.017 0.000 1.030 114 S CA 1.141 59.297 58.200 -0.072 0.000 1.002 114 S CB -0.412 62.652 63.200 -0.228 0.000 0.829 114 S HN 0.442 nan 8.310 nan 0.000 0.467 115 F N 2.069 122.166 119.950 0.245 0.000 2.113 115 F HA -0.080 4.433 4.527 -0.023 0.000 0.297 115 F C 2.830 178.896 175.800 0.443 0.000 1.103 115 F CA 1.060 59.297 58.000 0.395 0.000 1.248 115 F CB -1.605 37.705 39.000 0.517 0.000 0.999 115 F HN 0.099 nan 8.300 nan 0.000 0.475 116 T N -0.394 114.489 114.554 0.547 0.000 2.699 116 T HA -0.247 4.090 4.350 -0.023 0.000 0.268 116 T C 1.685 176.522 174.700 0.228 0.000 1.036 116 T CA 1.865 64.209 62.100 0.408 0.000 1.147 116 T CB -0.433 68.600 68.868 0.275 0.000 0.862 116 T HN 0.321 nan 8.240 nan 0.000 0.446 117 E N 0.655 120.958 120.200 0.171 0.000 2.347 117 E HA -0.045 4.291 4.350 -0.023 0.000 0.196 117 E C -0.165 176.479 176.600 0.074 0.000 1.008 117 E CA 0.463 56.919 56.400 0.093 0.000 0.852 117 E CB 0.128 29.864 29.700 0.060 0.000 0.783 117 E HN 0.413 nan 8.360 nan 0.000 0.505 118 D N -0.051 120.413 120.400 0.108 0.000 2.467 118 D HA 0.018 4.644 4.640 -0.023 0.000 0.220 118 D C 0.679 176.995 176.300 0.026 0.000 1.103 118 D CA -0.013 54.030 54.000 0.072 0.000 0.886 118 D CB 1.430 42.298 40.800 0.113 0.000 1.025 118 D HN -0.021 nan 8.370 nan 0.000 0.514 119 S N 0.547 116.239 115.700 -0.013 0.000 2.447 119 S HA -0.186 4.270 4.470 -0.023 0.000 0.233 119 S C 1.772 176.321 174.600 -0.086 0.000 1.006 119 S CA 1.299 59.461 58.200 -0.063 0.000 0.957 119 S CB -0.329 62.844 63.200 -0.046 0.000 0.773 119 S HN 0.463 nan 8.310 nan 0.000 0.507 120 T N -0.688 113.834 114.554 -0.053 0.000 3.067 120 T HA 0.338 4.674 4.350 -0.023 0.000 0.261 120 T C 0.578 175.245 174.700 -0.055 0.000 1.110 120 T CA -0.014 62.055 62.100 -0.052 0.000 1.113 120 T CB -0.540 68.306 68.868 -0.037 0.000 0.917 120 T HN 0.444 nan 8.240 nan 0.000 0.499 121 I N 2.309 122.855 120.570 -0.039 0.000 2.355 121 I HA 0.319 4.475 4.170 -0.023 0.000 0.288 121 I C -0.163 175.906 176.117 -0.080 0.000 0.999 121 I CA -0.764 60.525 61.300 -0.017 0.000 1.163 121 I CB 1.823 39.878 38.000 0.092 0.000 1.316 121 I HN -0.012 nan 8.210 nan 0.000 0.454 122 D N 5.187 125.521 120.400 -0.110 0.000 2.339 122 D HA 0.280 4.906 4.640 -0.023 0.000 0.217 122 D C 0.775 177.071 176.300 -0.007 0.000 1.050 122 D CA 0.416 54.356 54.000 -0.100 0.000 0.856 122 D CB 1.026 41.772 40.800 -0.089 0.000 0.922 122 D HN 0.791 nan 8.370 nan 0.000 0.518 123 G N -0.219 108.421 108.800 -0.267 0.000 2.362 123 G HA2 0.254 4.201 3.960 -0.023 0.000 0.288 123 G HA3 0.254 4.201 3.960 -0.023 0.000 0.288 123 G C -2.122 172.300 174.900 -0.796 0.000 1.305 123 G CA -0.957 43.599 45.100 -0.907 0.000 0.910 123 G HN 0.014 nan 8.290 nan 0.000 0.518 124 L N -0.327 120.252 121.223 -1.074 0.000 2.354 124 L HA 0.841 5.167 4.340 -0.023 0.000 0.269 124 L C -0.340 176.275 176.870 -0.426 0.000 1.005 124 L CA -0.742 53.748 54.840 -0.583 0.000 0.819 124 L CB 1.922 43.714 42.059 -0.444 0.000 1.311 124 L HN 0.689 nan 8.230 nan 0.000 0.423 125 L N 1.879 122.922 121.223 -0.300 0.000 2.345 125 L HA 0.722 5.048 4.340 -0.023 0.000 0.274 125 L C 0.143 176.801 176.870 -0.354 0.000 0.999 125 L CA -0.313 54.275 54.840 -0.421 0.000 0.849 125 L CB 1.110 42.725 42.059 -0.740 0.000 1.220 125 L HN 0.687 nan 8.230 nan 0.000 0.422 126 G N 4.330 113.014 108.800 -0.194 0.000 2.403 126 G HA2 0.427 4.374 3.960 -0.023 0.000 0.259 126 G HA3 0.427 4.374 3.960 -0.023 0.000 0.259 126 G C 0.070 174.900 174.900 -0.116 0.000 1.244 126 G CA -0.364 44.695 45.100 -0.068 0.000 0.849 126 G HN 0.718 nan 8.290 nan 0.000 0.532 127 L N 1.522 122.708 121.223 -0.063 0.000 3.298 127 L HA 0.312 4.639 4.340 -0.023 0.000 0.296 127 L C 1.527 178.555 176.870 0.263 0.000 1.237 127 L CA -0.285 54.520 54.840 -0.057 0.000 1.038 127 L CB 0.203 42.000 42.059 -0.437 0.000 1.423 127 L HN 0.628 nan 8.230 nan 0.000 0.605 128 A N -0.066 122.914 122.820 0.268 0.000 2.296 128 A HA 0.522 4.829 4.320 -0.023 0.000 0.276 128 A C -0.336 177.223 177.584 -0.043 0.000 1.356 128 A CA -0.107 52.088 52.037 0.264 0.000 0.825 128 A CB 0.053 19.284 19.000 0.385 0.000 1.308 128 A HN 0.054 nan 8.150 nan 0.000 0.515 129 F N -0.524 119.443 119.950 0.028 0.000 2.382 129 F HA 0.250 4.763 4.527 -0.023 0.000 0.331 129 F C 1.774 177.568 175.800 -0.010 0.000 1.121 129 F CA 0.546 58.527 58.000 -0.032 0.000 1.183 129 F CB 1.083 39.989 39.000 -0.157 0.000 1.207 129 F HN 0.433 nan 8.300 nan 0.000 0.555 130 S N -0.192 115.590 115.700 0.137 0.000 2.474 130 S HA -0.171 4.285 4.470 -0.023 0.000 0.235 130 S C 2.138 176.768 174.600 0.051 0.000 0.997 130 S CA 1.254 59.495 58.200 0.068 0.000 0.949 130 S CB -0.344 62.880 63.200 0.041 0.000 0.766 130 S HN 0.856 nan 8.310 nan 0.000 0.517 131 T N 1.793 116.378 114.554 0.053 0.000 2.946 131 T HA 0.030 4.366 4.350 -0.023 0.000 0.271 131 T C 1.200 175.895 174.700 -0.009 0.000 1.104 131 T CA 0.792 62.897 62.100 0.009 0.000 1.114 131 T CB -0.399 68.459 68.868 -0.017 0.000 0.867 131 T HN 0.355 nan 8.240 nan 0.000 0.513 132 L N 0.807 122.029 121.223 -0.002 0.000 2.567 132 L HA 0.233 4.559 4.340 -0.023 0.000 0.225 132 L C 1.293 178.178 176.870 0.025 0.000 1.119 132 L CA -0.243 54.588 54.840 -0.015 0.000 0.871 132 L CB -0.373 41.662 42.059 -0.040 0.000 1.036 132 L HN 0.255 nan 8.230 nan 0.000 0.459 133 N N 1.202 119.922 118.700 0.033 0.000 2.458 133 N HA -0.079 4.647 4.740 -0.023 0.000 0.258 133 N C 0.987 176.525 175.510 0.046 0.000 1.219 133 N CA 0.749 53.823 53.050 0.040 0.000 0.902 133 N CB 1.320 39.822 38.487 0.025 0.000 1.076 133 N HN 0.056 nan 8.380 nan 0.000 0.455 134 T N -0.383 114.214 114.554 0.073 0.000 3.086 134 T HA 0.103 4.439 4.350 -0.023 0.000 0.250 134 T C 0.745 175.521 174.700 0.127 0.000 1.074 134 T CA -0.324 61.834 62.100 0.097 0.000 0.988 134 T CB -0.184 68.763 68.868 0.130 0.000 0.988 134 T HN 0.154 nan 8.240 nan 0.000 0.530 135 V N 3.576 123.557 119.914 0.112 0.000 2.655 135 V HA 0.428 4.534 4.120 -0.023 0.000 0.300 135 V C 0.658 176.796 176.094 0.072 0.000 1.044 135 V CA -0.113 62.259 62.300 0.120 0.000 1.095 135 V CB 0.589 32.458 31.823 0.076 0.000 0.952 135 V HN 0.769 nan 8.190 nan 0.000 0.485 136 S N 5.310 121.051 115.700 0.069 0.000 2.542 136 S HA 0.601 5.057 4.470 -0.023 0.000 0.293 136 S C -1.826 172.790 174.600 0.027 0.000 1.089 136 S CA -1.340 56.881 58.200 0.035 0.000 0.961 136 S CB 2.542 65.755 63.200 0.023 0.000 1.062 136 S HN 0.493 nan 8.310 nan 0.000 0.483 137 P HA 0.124 nan 4.420 nan 0.000 0.224 137 P C 0.145 177.450 177.300 0.008 0.000 1.157 137 P CA 0.629 63.734 63.100 0.008 0.000 0.799 137 P CB -0.123 31.577 31.700 0.001 0.000 0.809 138 T N 1.868 116.428 114.554 0.010 0.000 2.758 138 T HA 0.244 4.581 4.350 -0.023 0.000 0.285 138 T C 0.063 174.771 174.700 0.012 0.000 0.981 138 T CA -0.342 61.762 62.100 0.007 0.000 0.965 138 T CB 1.064 69.934 68.868 0.003 0.000 0.927 138 T HN 0.017 nan 8.240 nan 0.000 0.448 139 Q N 2.358 122.165 119.800 0.011 0.000 2.432 139 Q HA 0.167 4.493 4.340 -0.023 0.000 0.264 139 Q C 0.093 176.097 176.000 0.007 0.000 1.035 139 Q CA -0.244 55.567 55.803 0.014 0.000 0.908 139 Q CB 0.551 29.297 28.738 0.012 0.000 1.280 139 Q HN 0.423 nan 8.270 nan 0.000 0.455 140 Q N 1.385 121.188 119.800 0.005 0.000 2.266 140 Q HA 0.347 4.674 4.340 -0.023 0.000 0.261 140 Q C -0.830 175.165 176.000 -0.008 0.000 0.985 140 Q CA -0.529 55.270 55.803 -0.006 0.000 0.873 140 Q CB 1.598 30.327 28.738 -0.014 0.000 1.306 140 Q HN 0.387 nan 8.270 nan 0.000 0.447 141 K N 0.924 121.314 120.400 -0.017 0.000 2.237 141 K HA 0.201 4.507 4.320 -0.023 0.000 0.270 141 K C 0.475 177.062 176.600 -0.021 0.000 1.015 141 K CA -0.166 56.109 56.287 -0.020 0.000 0.949 141 K CB 0.521 32.997 32.500 -0.039 0.000 0.976 141 K HN 0.683 nan 8.250 nan 0.000 0.472 142 T N -0.910 113.640 114.554 -0.007 0.000 2.802 142 T HA -0.006 4.330 4.350 -0.023 0.000 0.305 142 T C 1.086 175.791 174.700 0.008 0.000 1.053 142 T CA -0.441 61.665 62.100 0.010 0.000 1.058 142 T CB 0.292 69.187 68.868 0.046 0.000 0.988 142 T HN 0.517 nan 8.240 nan 0.000 0.539 143 F N 1.080 120.946 119.950 -0.140 0.000 2.120 143 F HA -0.067 4.447 4.527 -0.023 0.000 0.300 143 F C 1.845 177.603 175.800 -0.069 0.000 1.095 143 F CA 1.539 59.435 58.000 -0.174 0.000 1.249 143 F CB -0.547 38.258 39.000 -0.325 0.000 0.995 143 F HN 0.739 nan 8.300 nan 0.000 0.480 144 F N 0.839 120.701 119.950 -0.146 0.000 2.102 144 F HA -0.240 4.274 4.527 -0.022 0.000 0.298 144 F C 2.212 177.961 175.800 -0.084 0.000 1.105 144 F CA 1.732 59.683 58.000 -0.081 0.000 1.239 144 F CB -0.437 38.625 39.000 0.103 0.000 0.991 144 F HN -0.091 nan 8.300 nan 0.000 0.474 145 D N 0.421 120.697 120.400 -0.207 0.000 2.104 145 D HA -0.215 4.411 4.640 -0.023 0.000 0.194 145 D C 1.776 177.933 176.300 -0.238 0.000 0.994 145 D CA 1.745 55.587 54.000 -0.264 0.000 0.830 145 D CB -0.626 40.101 40.800 -0.122 0.000 0.959 145 D HN 0.438 nan 8.370 nan 0.000 0.452 146 N N -0.201 118.366 118.700 -0.221 0.000 2.244 146 N HA -0.064 4.662 4.740 -0.023 0.000 0.183 146 N C 1.594 176.940 175.510 -0.272 0.000 1.016 146 N CA 0.858 53.776 53.050 -0.220 0.000 0.866 146 N CB 0.057 38.423 38.487 -0.202 0.000 0.980 146 N HN 0.086 nan 8.380 nan 0.000 0.430 147 A N 1.199 123.787 122.820 -0.387 0.000 2.066 147 A HA -0.059 4.247 4.320 -0.023 0.000 0.218 147 A C 1.898 179.380 177.584 -0.170 0.000 1.157 147 A CA 0.929 52.764 52.037 -0.337 0.000 0.670 147 A CB -0.116 18.608 19.000 -0.460 0.000 0.804 147 A HN 0.155 nan 8.150 nan 0.000 0.453 148 K N -0.005 120.273 120.400 -0.203 0.000 2.103 148 K HA -0.124 4.183 4.320 -0.023 0.000 0.207 148 K C 2.187 178.745 176.600 -0.070 0.000 1.048 148 K CA 1.121 57.321 56.287 -0.145 0.000 0.930 148 K CB -0.317 32.039 32.500 -0.239 0.000 0.716 148 K HN 0.455 nan 8.250 nan 0.000 0.444 149 A N 0.727 123.499 122.820 -0.081 0.000 1.978 149 A HA -0.138 4.168 4.320 -0.023 0.000 0.220 149 A C 1.987 179.557 177.584 -0.023 0.000 1.170 149 A CA 1.861 53.870 52.037 -0.047 0.000 0.636 149 A CB -0.209 18.760 19.000 -0.051 0.000 0.810 149 A HN 0.183 nan 8.150 nan 0.000 0.448 150 S N -0.959 114.725 115.700 -0.025 0.000 2.517 150 S HA 0.311 4.767 4.470 -0.023 0.000 0.214 150 S C 0.509 175.131 174.600 0.037 0.000 0.991 150 S CA -0.399 57.801 58.200 -0.000 0.000 0.906 150 S CB -0.139 63.053 63.200 -0.013 0.000 0.789 150 S HN 0.426 nan 8.310 nan 0.000 0.513 151 L N 2.249 123.508 121.223 0.059 0.000 2.439 151 L HA 0.141 4.467 4.340 -0.023 0.000 0.269 151 L C 1.003 177.948 176.870 0.126 0.000 1.179 151 L CA -0.425 54.493 54.840 0.130 0.000 0.828 151 L CB 0.360 42.540 42.059 0.201 0.000 1.106 151 L HN 0.020 nan 8.230 nan 0.000 0.467 152 D N 0.171 120.663 120.400 0.154 0.000 2.263 152 D HA -0.043 4.583 4.640 -0.023 0.000 0.208 152 D C -0.023 176.362 176.300 0.142 0.000 0.971 152 D CA 1.016 55.096 54.000 0.133 0.000 0.867 152 D CB 0.266 41.153 40.800 0.144 0.000 0.929 152 D HN 0.398 nan 8.370 nan 0.000 0.492 153 S N -0.755 115.052 115.700 0.178 0.000 2.535 153 S HA 0.287 4.743 4.470 -0.023 0.000 0.272 153 S C -2.741 171.989 174.600 0.217 0.000 1.149 153 S CA -1.026 57.275 58.200 0.168 0.000 0.888 153 S CB 2.961 66.261 63.200 0.166 0.000 1.110 153 S HN -0.102 nan 8.310 nan 0.000 0.463 154 P HA 0.234 nan 4.420 nan 0.000 0.230 154 P C -0.504 177.083 177.300 0.478 0.000 1.791 154 P CA -0.093 63.165 63.100 0.264 0.000 1.020 154 P CB -0.462 31.308 31.700 0.117 0.000 1.977 155 V N 0.470 120.692 119.914 0.512 0.000 3.049 155 V HA 0.867 4.973 4.120 -0.023 0.000 0.309 155 V C -0.986 175.186 176.094 0.130 0.000 1.148 155 V CA -1.429 61.048 62.300 0.295 0.000 0.990 155 V CB 2.255 34.134 31.823 0.093 0.000 1.039 155 V HN 0.175 nan 8.190 nan 0.000 0.430 156 F N 0.359 120.058 119.950 -0.419 0.000 2.603 156 F HA 0.992 5.505 4.527 -0.023 0.000 0.317 156 F C -0.286 175.203 175.800 -0.519 0.000 1.066 156 F CA -0.252 57.340 58.000 -0.681 0.000 0.941 156 F CB 1.812 40.041 39.000 -1.285 0.000 1.291 156 F HN 0.874 nan 8.300 nan 0.000 0.472 157 T N 0.003 114.317 114.554 -0.401 0.000 2.876 157 T HA 0.853 5.189 4.350 -0.023 0.000 0.289 157 T C -0.972 173.499 174.700 -0.382 0.000 1.014 157 T CA -0.587 61.194 62.100 -0.533 0.000 0.986 157 T CB 1.435 69.850 68.868 -0.754 0.000 1.021 157 T HN 1.276 nan 8.240 nan 0.000 0.458 158 A N 2.012 124.567 122.820 -0.440 0.000 2.287 158 A HA 0.658 4.964 4.320 -0.023 0.000 0.317 158 A C -0.529 176.723 177.584 -0.554 0.000 1.220 158 A CA -0.640 51.094 52.037 -0.504 0.000 0.835 158 A CB 0.862 19.741 19.000 -0.203 0.000 1.180 158 A HN 0.843 nan 8.150 nan 0.000 0.500 159 D N 3.338 123.434 120.400 -0.507 0.000 2.441 159 D HA 0.349 4.975 4.640 -0.023 0.000 0.287 159 D C -0.663 175.475 176.300 -0.270 0.000 1.198 159 D CA -0.091 53.759 54.000 -0.250 0.000 0.894 159 D CB 0.011 40.793 40.800 -0.031 0.000 1.070 159 D HN 0.447 nan 8.370 nan 0.000 0.499 160 L N 1.372 122.407 121.223 -0.314 0.000 2.380 160 L HA 0.532 4.858 4.340 -0.023 0.000 0.273 160 L C 1.444 178.241 176.870 -0.122 0.000 1.138 160 L CA -0.741 53.867 54.840 -0.386 0.000 0.832 160 L CB 1.276 42.958 42.059 -0.628 0.000 1.124 160 L HN 0.246 nan 8.230 nan 0.000 0.454 161 G N 1.009 109.806 108.800 -0.005 0.000 2.476 161 G HA2 0.192 4.138 3.960 -0.023 0.000 0.269 161 G HA3 0.192 4.138 3.960 -0.023 0.000 0.269 161 G C -1.273 173.715 174.900 0.147 0.000 1.195 161 G CA -0.265 44.901 45.100 0.110 0.000 0.843 161 G HN 0.505 nan 8.290 nan 0.000 0.545 162 Y N 2.354 122.612 120.300 -0.070 0.000 2.535 162 Y HA 0.227 4.767 4.550 -0.017 0.000 0.349 162 Y C 0.851 176.668 175.900 -0.139 0.000 0.992 162 Y CA -0.686 57.242 58.100 -0.287 0.000 1.248 162 Y CB -0.729 37.456 38.460 -0.458 0.000 1.124 162 Y HN 0.781 nan 8.280 nan 0.000 0.520 163 H N 2.681 121.539 119.070 -0.354 0.000 2.655 163 H HA -0.178 4.364 4.556 -0.025 0.000 0.313 163 H C -0.426 174.808 175.328 -0.157 0.000 1.141 163 H CA 0.949 56.799 56.048 -0.331 0.000 1.138 163 H CB -1.392 28.063 29.762 -0.513 0.000 1.446 163 H HN 0.676 nan 8.280 nan 0.000 0.415 164 A N -0.644 122.181 122.820 0.008 0.000 2.608 164 A HA 0.633 4.939 4.320 -0.023 0.000 0.292 164 A C -2.719 174.908 177.584 0.071 0.000 1.066 164 A CA -1.367 50.695 52.037 0.043 0.000 0.676 164 A CB 1.622 20.661 19.000 0.065 0.000 1.277 164 A HN -0.039 nan 8.150 nan 0.000 0.413 165 P HA 0.497 nan 4.420 nan 0.000 0.270 165 P C 0.433 177.764 177.300 0.052 0.000 1.223 165 P CA 0.433 63.569 63.100 0.059 0.000 0.785 165 P CB 1.057 32.779 31.700 0.036 0.000 0.923 166 G N -0.470 108.345 108.800 0.024 0.000 2.815 166 G HA2 0.664 4.610 3.960 -0.023 0.000 0.305 166 G HA3 0.664 4.610 3.960 -0.023 0.000 0.305 166 G C -1.645 173.214 174.900 -0.068 0.000 1.277 166 G CA -0.473 44.608 45.100 -0.033 0.000 0.795 166 G HN 0.403 nan 8.290 nan 0.000 0.528 167 T N -0.192 114.274 114.554 -0.147 0.000 2.952 167 T HA 0.514 4.850 4.350 -0.023 0.000 0.305 167 T C -1.839 172.701 174.700 -0.266 0.000 1.064 167 T CA -0.188 61.849 62.100 -0.106 0.000 1.008 167 T CB 1.541 70.408 68.868 -0.002 0.000 1.078 167 T HN 0.331 nan 8.240 nan 0.000 0.459 168 Y N 2.059 122.326 120.300 -0.056 0.000 2.331 168 Y HA 0.447 4.985 4.550 -0.021 0.000 0.338 168 Y C 0.733 176.620 175.900 -0.022 0.000 0.976 168 Y CA -0.626 57.429 58.100 -0.075 0.000 1.137 168 Y CB 1.118 39.596 38.460 0.030 0.000 1.172 168 Y HN 0.573 nan 8.280 nan 0.000 0.478 169 N N 2.968 121.630 118.700 -0.062 0.000 2.361 169 N HA 0.554 5.281 4.740 -0.023 0.000 0.302 169 N C -1.755 173.608 175.510 -0.245 0.000 1.074 169 N CA -0.698 52.301 53.050 -0.085 0.000 0.850 169 N CB 1.431 39.613 38.487 -0.509 0.000 1.228 169 N HN 0.290 nan 8.380 nan 0.000 0.491 170 F N 0.440 120.515 119.950 0.208 0.000 2.493 170 F HA 0.488 5.002 4.527 -0.022 0.000 0.329 170 F C 1.137 177.148 175.800 0.352 0.000 1.126 170 F CA -0.326 57.837 58.000 0.272 0.000 0.937 170 F CB 1.954 41.140 39.000 0.310 0.000 1.146 170 F HN 0.710 nan 8.300 nan 0.000 0.442 171 G N 2.677 111.734 108.800 0.429 0.000 2.176 171 G HA2 -0.239 3.708 3.960 -0.023 0.000 0.232 171 G HA3 -0.239 3.708 3.960 -0.023 0.000 0.232 171 G C -0.337 174.842 174.900 0.465 0.000 0.986 171 G CA 0.127 45.485 45.100 0.430 0.000 0.643 171 G HN 0.997 nan 8.290 nan 0.000 0.522 172 F N -1.572 118.483 119.950 0.174 0.000 2.719 172 F HA 0.776 5.290 4.527 -0.022 0.000 0.309 172 F C -0.983 174.918 175.800 0.169 0.000 1.138 172 F CA -1.984 56.108 58.000 0.152 0.000 0.943 172 F CB 0.963 40.046 39.000 0.138 0.000 1.304 172 F HN 0.009 nan 8.300 nan 0.000 0.445 173 I N 2.270 122.940 120.570 0.167 0.000 2.330 173 I HA 0.205 4.361 4.170 -0.023 0.000 0.289 173 I C -0.887 175.383 176.117 0.257 0.000 1.001 173 I CA -0.494 60.906 61.300 0.166 0.000 1.193 173 I CB 1.258 39.400 38.000 0.237 0.000 1.345 173 I HN 0.552 nan 8.210 nan 0.000 0.461 174 D N 5.046 125.561 120.400 0.192 0.000 2.374 174 D HA 0.024 4.651 4.640 -0.023 0.000 0.240 174 D C 1.400 177.671 176.300 -0.048 0.000 1.229 174 D CA -0.144 53.964 54.000 0.180 0.000 0.895 174 D CB 1.055 41.968 40.800 0.189 0.000 1.046 174 D HN 0.655 nan 8.370 nan 0.000 0.498 175 T N -0.520 113.986 114.554 -0.080 0.000 3.072 175 T HA -0.153 4.184 4.350 -0.023 0.000 0.266 175 T C 1.590 175.935 174.700 -0.592 0.000 1.127 175 T CA 1.235 63.100 62.100 -0.391 0.000 1.107 175 T CB -0.370 68.381 68.868 -0.195 0.000 0.910 175 T HN 0.381 nan 8.240 nan 0.000 0.513 176 T N -1.579 112.777 114.554 -0.330 0.000 3.129 176 T HA 0.497 4.833 4.350 -0.023 0.000 0.251 176 T C 1.787 176.311 174.700 -0.292 0.000 1.117 176 T CA 0.252 62.184 62.100 -0.280 0.000 1.034 176 T CB -0.245 68.545 68.868 -0.129 0.000 0.968 176 T HN 0.436 nan 8.240 nan 0.000 0.526 177 A N 0.421 123.018 122.820 -0.371 0.000 2.275 177 A HA 0.531 4.837 4.320 -0.023 0.000 0.212 177 A C 0.319 177.750 177.584 -0.253 0.000 1.201 177 A CA -0.414 51.476 52.037 -0.244 0.000 0.843 177 A CB -0.424 18.500 19.000 -0.126 0.000 0.873 177 A HN 0.845 nan 8.150 nan 0.000 0.492 178 Y N -4.315 115.737 120.300 -0.413 0.000 2.655 178 Y HA 0.742 5.277 4.550 -0.025 0.000 0.336 178 Y C -0.488 175.291 175.900 -0.202 0.000 1.154 178 Y CA -1.152 56.755 58.100 -0.322 0.000 1.055 178 Y CB 0.465 38.634 38.460 -0.485 0.000 1.295 178 Y HN -0.162 nan 8.280 nan 0.000 0.465 179 T N 0.968 115.554 114.554 0.053 0.000 2.942 179 T HA 0.679 5.015 4.350 -0.023 0.000 0.289 179 T C 0.418 175.173 174.700 0.091 0.000 1.044 179 T CA 0.125 62.217 62.100 -0.013 0.000 1.023 179 T CB 1.087 69.939 68.868 -0.026 0.000 1.123 179 T HN 1.644 nan 8.240 nan 0.000 0.512 180 G N 2.013 110.830 108.800 0.028 0.000 2.552 180 G HA2 -0.131 3.816 3.960 -0.023 0.000 0.265 180 G HA3 -0.131 3.816 3.960 -0.023 0.000 0.265 180 G C -0.048 174.928 174.900 0.126 0.000 1.234 180 G CA -0.061 45.065 45.100 0.044 0.000 0.944 180 G HN 1.597 nan 8.290 nan 0.000 0.568 181 S N -1.127 114.621 115.700 0.080 0.000 2.638 181 S HA 0.774 5.230 4.470 -0.023 0.000 0.302 181 S C -0.092 174.468 174.600 -0.066 0.000 1.096 181 S CA -0.653 57.598 58.200 0.085 0.000 0.953 181 S CB 2.011 65.240 63.200 0.048 0.000 1.107 181 S HN 0.970 nan 8.310 nan 0.000 0.503 182 I N 1.800 122.260 120.570 -0.183 0.000 2.441 182 I HA 0.245 4.401 4.170 -0.023 0.000 0.287 182 I C 0.116 176.046 176.117 -0.311 0.000 1.049 182 I CA 0.079 61.145 61.300 -0.390 0.000 1.381 182 I CB 1.069 38.715 38.000 -0.590 0.000 1.409 182 I HN 0.598 nan 8.210 nan 0.000 0.523 183 T N 5.718 120.083 114.554 -0.314 0.000 2.771 183 T HA 0.445 4.781 4.350 -0.023 0.000 0.281 183 T C -0.649 173.872 174.700 -0.298 0.000 0.982 183 T CA -0.322 61.668 62.100 -0.184 0.000 0.978 183 T CB 0.397 69.212 68.868 -0.089 0.000 0.930 183 T HN 0.152 nan 8.240 nan 0.000 0.447 184 Y N 1.255 121.529 120.300 -0.043 0.000 2.352 184 Y HA 0.611 5.148 4.550 -0.021 0.000 0.326 184 Y C 0.997 176.899 175.900 0.003 0.000 1.166 184 Y CA -0.510 57.559 58.100 -0.051 0.000 1.182 184 Y CB 1.844 40.275 38.460 -0.047 0.000 1.216 184 Y HN 0.485 nan 8.280 nan 0.000 0.474 185 T N 1.203 115.857 114.554 0.167 0.000 2.900 185 T HA 0.730 5.067 4.350 -0.023 0.000 0.303 185 T C -0.913 173.905 174.700 0.196 0.000 1.142 185 T CA -0.678 61.529 62.100 0.179 0.000 1.007 185 T CB 0.689 69.684 68.868 0.213 0.000 1.156 185 T HN 0.835 nan 8.240 nan 0.000 0.490 186 A N 2.424 125.364 122.820 0.199 0.000 2.445 186 A HA 0.582 4.888 4.320 -0.023 0.000 0.242 186 A C -0.173 177.550 177.584 0.233 0.000 1.075 186 A CA -0.181 51.963 52.037 0.179 0.000 0.777 186 A CB 0.099 19.183 19.000 0.139 0.000 1.013 186 A HN 0.716 nan 8.150 nan 0.000 0.493 187 V N 1.853 121.884 119.914 0.195 0.000 2.555 187 V HA 0.495 4.601 4.120 -0.023 0.000 0.302 187 V C 0.455 176.601 176.094 0.087 0.000 1.038 187 V CA -0.391 62.036 62.300 0.211 0.000 0.887 187 V CB 1.844 33.817 31.823 0.250 0.000 0.991 187 V HN 0.967 nan 8.190 nan 0.000 0.434 188 S N 2.300 118.055 115.700 0.091 0.000 2.457 188 S HA 0.333 4.789 4.470 -0.023 0.000 0.289 188 S C 0.891 175.429 174.600 -0.104 0.000 1.163 188 S CA 0.084 58.284 58.200 0.001 0.000 1.078 188 S CB 1.139 64.369 63.200 0.050 0.000 0.987 188 S HN 1.002 nan 8.310 nan 0.000 0.482 189 T N 1.920 116.312 114.554 -0.270 0.000 3.145 189 T HA 0.255 4.591 4.350 -0.023 0.000 0.255 189 T C 1.271 175.821 174.700 -0.250 0.000 1.039 189 T CA -0.218 61.608 62.100 -0.456 0.000 0.928 189 T CB -0.064 68.298 68.868 -0.843 0.000 1.029 189 T HN 0.638 nan 8.240 nan 0.000 0.554 190 K N 1.215 121.540 120.400 -0.125 0.000 2.209 190 K HA -0.046 4.261 4.320 -0.023 0.000 0.204 190 K C 1.852 178.411 176.600 -0.068 0.000 1.048 190 K CA 1.150 57.390 56.287 -0.079 0.000 0.940 190 K CB 0.028 32.511 32.500 -0.029 0.000 0.729 190 K HN 0.454 nan 8.250 nan 0.000 0.451 191 Q N -1.403 118.366 119.800 -0.051 0.000 2.219 191 Q HA 0.126 4.453 4.340 -0.023 0.000 0.209 191 Q C 0.443 176.224 176.000 -0.364 0.000 0.854 191 Q CA 0.360 56.111 55.803 -0.087 0.000 0.960 191 Q CB 1.295 30.112 28.738 0.131 0.000 1.116 191 Q HN 0.548 nan 8.270 nan 0.000 0.500 192 G N 0.681 109.311 108.800 -0.283 0.000 2.179 192 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.260 192 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.260 192 G C -0.087 174.737 174.900 -0.125 0.000 0.977 192 G CA -0.050 44.887 45.100 -0.272 0.000 0.641 192 G HN 0.304 nan 8.290 nan 0.000 0.533 193 F N -1.632 118.444 119.950 0.210 0.000 2.509 193 F HA 0.654 5.168 4.527 -0.022 0.000 0.334 193 F C 0.437 176.465 175.800 0.380 0.000 1.060 193 F CA -1.516 56.688 58.000 0.340 0.000 0.997 193 F CB 0.796 39.986 39.000 0.315 0.000 1.271 193 F HN -0.015 nan 8.300 nan 0.000 0.488 194 W N 2.020 123.792 121.300 0.787 0.000 1.828 194 W HA 0.224 4.871 4.660 -0.022 0.000 0.470 194 W C 0.025 176.893 176.519 0.583 0.000 0.786 194 W CA -0.169 57.574 57.345 0.663 0.000 1.816 194 W CB -0.329 29.491 29.460 0.600 0.000 1.798 194 W HN 0.288 nan 8.180 nan 0.000 0.252 195 E N 3.792 124.363 120.200 0.618 0.000 2.197 195 E HA 0.297 4.634 4.350 -0.023 0.000 0.281 195 E C -0.263 176.650 176.600 0.522 0.000 0.995 195 E CA -0.653 56.057 56.400 0.517 0.000 0.808 195 E CB 1.196 31.114 29.700 0.363 0.000 1.093 195 E HN 0.338 nan 8.360 nan 0.000 0.394 196 W N 1.994 123.415 121.300 0.203 0.000 3.018 196 W HA 0.481 5.125 4.660 -0.026 0.000 0.352 196 W C -1.727 174.867 176.519 0.125 0.000 1.230 196 W CA -1.049 56.386 57.345 0.150 0.000 1.162 196 W CB 0.517 30.066 29.460 0.147 0.000 1.483 196 W HN 0.251 nan 8.180 nan 0.000 0.584 197 T N 2.032 116.638 114.554 0.088 0.000 2.833 197 T HA 0.270 4.606 4.350 -0.023 0.000 0.297 197 T C -0.159 174.462 174.700 -0.131 0.000 1.015 197 T CA -0.199 61.825 62.100 -0.126 0.000 0.963 197 T CB 1.175 70.057 68.868 0.023 0.000 0.955 197 T HN 0.530 nan 8.240 nan 0.000 0.449 198 S N 2.077 117.455 115.700 -0.536 0.000 2.572 198 S HA 0.116 4.573 4.470 -0.023 0.000 0.279 198 S C 1.667 176.314 174.600 0.078 0.000 1.341 198 S CA -0.115 57.968 58.200 -0.196 0.000 1.043 198 S CB 0.427 63.479 63.200 -0.247 0.000 0.887 198 S HN 0.821 nan 8.310 nan 0.000 0.516 199 T N 1.656 116.345 114.554 0.224 0.000 3.113 199 T HA 0.500 4.836 4.350 -0.023 0.000 0.256 199 T C 1.019 175.881 174.700 0.270 0.000 1.131 199 T CA 0.321 62.569 62.100 0.247 0.000 1.074 199 T CB -0.433 68.599 68.868 0.273 0.000 0.944 199 T HN 1.240 nan 8.240 nan 0.000 0.516 200 G N 0.596 109.516 108.800 0.200 0.000 2.339 200 G HA2 0.404 4.350 3.960 -0.023 0.000 0.275 200 G HA3 0.404 4.350 3.960 -0.023 0.000 0.275 200 G C -1.880 172.854 174.900 -0.276 0.000 1.323 200 G CA -0.495 44.477 45.100 -0.213 0.000 0.927 200 G HN 0.814 nan 8.290 nan 0.000 0.486 201 Y N -2.139 117.588 120.300 -0.954 0.000 2.638 201 Y HA 0.916 5.452 4.550 -0.024 0.000 0.335 201 Y C -0.396 175.115 175.900 -0.648 0.000 1.155 201 Y CA -1.077 56.661 58.100 -0.602 0.000 1.046 201 Y CB 1.166 39.387 38.460 -0.398 0.000 1.303 201 Y HN 1.918 nan 8.280 nan 0.000 0.460 202 A N 1.179 123.698 122.820 -0.501 0.000 2.498 202 A HA 0.783 5.089 4.320 -0.023 0.000 0.298 202 A C -1.974 175.436 177.584 -0.291 0.000 1.075 202 A CA -0.891 50.913 52.037 -0.388 0.000 0.714 202 A CB 1.690 20.603 19.000 -0.144 0.000 1.299 202 A HN 0.844 nan 8.150 nan 0.000 0.407 203 V N 2.472 122.315 119.914 -0.118 0.000 2.370 203 V HA 0.607 4.714 4.120 -0.023 0.000 0.279 203 V C 1.233 177.304 176.094 -0.039 0.000 1.029 203 V CA 0.901 63.209 62.300 0.013 0.000 0.870 203 V CB 0.127 31.993 31.823 0.071 0.000 0.984 203 V HN 2.184 nan 8.190 nan 0.000 0.451 204 G N 5.289 114.081 108.800 -0.015 0.000 2.611 204 G HA2 -0.320 3.626 3.960 -0.023 0.000 0.301 204 G HA3 -0.320 3.626 3.960 -0.023 0.000 0.301 204 G C 0.911 175.779 174.900 -0.054 0.000 1.233 204 G CA 0.587 45.663 45.100 -0.040 0.000 0.993 204 G HN 1.544 nan 8.290 nan 0.000 0.553 205 S N 0.994 116.661 115.700 -0.055 0.000 2.660 205 S HA 0.541 4.998 4.470 -0.023 0.000 0.227 205 S C 1.180 175.747 174.600 -0.055 0.000 0.948 205 S CA 0.799 58.968 58.200 -0.053 0.000 0.948 205 S CB 0.069 63.241 63.200 -0.046 0.000 0.779 205 S HN 1.757 nan 8.310 nan 0.000 0.487 206 G N 1.528 110.289 108.800 -0.064 0.000 2.525 206 G HA2 0.484 4.430 3.960 -0.023 0.000 0.287 206 G HA3 0.484 4.430 3.960 -0.023 0.000 0.287 206 G C -0.053 174.801 174.900 -0.075 0.000 1.350 206 G CA -0.275 44.783 45.100 -0.069 0.000 1.039 206 G HN 0.469 nan 8.290 nan 0.000 0.513 207 T N -2.264 112.237 114.554 -0.088 0.000 2.897 207 T HA 0.418 4.754 4.350 -0.023 0.000 0.294 207 T C -0.291 174.333 174.700 -0.126 0.000 1.004 207 T CA -0.534 61.520 62.100 -0.077 0.000 1.106 207 T CB 1.138 69.961 68.868 -0.075 0.000 0.949 207 T HN 0.275 nan 8.240 nan 0.000 0.520 208 F N 3.142 122.960 119.950 -0.220 0.000 2.506 208 F HA 0.336 4.847 4.527 -0.026 0.000 0.371 208 F C 0.374 176.009 175.800 -0.276 0.000 1.078 208 F CA -0.609 57.227 58.000 -0.274 0.000 1.195 208 F CB 0.493 39.378 39.000 -0.192 0.000 1.099 208 F HN 0.360 nan 8.300 nan 0.000 0.548 209 K N 5.044 124.919 120.400 -0.875 0.000 2.253 209 K HA 0.156 4.462 4.320 -0.023 0.000 0.277 209 K C -0.234 175.973 176.600 -0.654 0.000 1.053 209 K CA -0.373 55.531 56.287 -0.638 0.000 0.892 209 K CB 1.253 33.337 32.500 -0.693 0.000 1.102 209 K HN 0.622 nan 8.250 nan 0.000 0.469 210 S N 1.851 117.421 115.700 -0.217 0.000 2.422 210 S HA 0.239 4.695 4.470 -0.023 0.000 0.283 210 S C -0.040 174.536 174.600 -0.040 0.000 1.163 210 S CA -0.235 57.947 58.200 -0.029 0.000 1.054 210 S CB 0.294 63.571 63.200 0.129 0.000 0.967 210 S HN 0.535 nan 8.310 nan 0.000 0.499 211 T N 2.937 117.474 114.554 -0.028 0.000 3.193 211 T HA 0.383 4.719 4.350 -0.023 0.000 0.332 211 T C -0.792 173.932 174.700 0.039 0.000 1.208 211 T CA -0.552 61.559 62.100 0.018 0.000 1.080 211 T CB 1.248 70.141 68.868 0.043 0.000 1.180 211 T HN 0.581 nan 8.240 nan 0.000 0.469 212 S N 4.413 120.134 115.700 0.036 0.000 2.488 212 S HA 0.424 4.881 4.470 -0.023 0.000 0.278 212 S C 0.097 174.699 174.600 0.005 0.000 1.259 212 S CA -0.314 57.902 58.200 0.027 0.000 1.061 212 S CB -0.311 62.905 63.200 0.027 0.000 0.910 212 S HN 0.555 nan 8.310 nan 0.000 0.491 213 I N 3.155 123.712 120.570 -0.020 0.000 2.405 213 I HA 0.192 4.348 4.170 -0.023 0.000 0.280 213 I C -0.028 176.015 176.117 -0.125 0.000 1.027 213 I CA -0.557 60.712 61.300 -0.053 0.000 1.161 213 I CB 1.077 39.065 38.000 -0.021 0.000 1.300 213 I HN 0.457 nan 8.210 nan 0.000 0.463 214 D N 5.683 126.029 120.400 -0.089 0.000 2.343 214 D HA 0.447 5.073 4.640 -0.023 0.000 0.255 214 D C -0.026 176.223 176.300 -0.085 0.000 1.187 214 D CA 0.460 54.403 54.000 -0.095 0.000 0.875 214 D CB 1.404 42.190 40.800 -0.023 0.000 1.136 214 D HN 0.736 nan 8.370 nan 0.000 0.469 215 G N 2.473 111.197 108.800 -0.128 0.000 2.663 215 G HA2 0.543 4.489 3.960 -0.023 0.000 0.299 215 G HA3 0.543 4.489 3.960 -0.023 0.000 0.299 215 G C -0.855 174.137 174.900 0.153 0.000 1.372 215 G CA -0.760 44.355 45.100 0.026 0.000 0.781 215 G HN 0.572 nan 8.290 nan 0.000 0.491 216 I N -2.237 118.518 120.570 0.309 0.000 2.603 216 I HA 0.850 5.006 4.170 -0.023 0.000 0.300 216 I C 0.159 176.662 176.117 0.643 0.000 1.017 216 I CA -1.329 60.242 61.300 0.452 0.000 1.098 216 I CB 2.401 40.501 38.000 0.167 0.000 1.279 216 I HN 0.660 nan 8.210 nan 0.000 0.437 217 A N 3.445 126.693 122.820 0.713 0.000 2.310 217 A HA 0.402 4.709 4.320 -0.023 0.000 0.300 217 A C -0.711 177.172 177.584 0.499 0.000 1.269 217 A CA -0.089 52.299 52.037 0.586 0.000 0.909 217 A CB -0.077 19.149 19.000 0.376 0.000 1.144 217 A HN 0.736 nan 8.150 nan 0.000 0.540 218 D N 2.701 123.336 120.400 0.392 0.000 2.389 218 D HA 0.215 4.842 4.640 -0.023 0.000 0.256 218 D C 1.380 177.835 176.300 0.257 0.000 1.239 218 D CA 0.291 54.473 54.000 0.303 0.000 0.925 218 D CB 0.939 41.879 40.800 0.233 0.000 1.145 218 D HN 0.474 nan 8.370 nan 0.000 0.542 219 T N -0.343 114.351 114.554 0.235 0.000 2.977 219 T HA -0.025 4.312 4.350 -0.023 0.000 0.271 219 T C 1.678 176.503 174.700 0.208 0.000 1.105 219 T CA 0.842 63.064 62.100 0.202 0.000 1.116 219 T CB 0.001 68.994 68.868 0.209 0.000 0.878 219 T HN 0.303 nan 8.240 nan 0.000 0.509 220 G N 0.402 109.320 108.800 0.197 0.000 3.088 220 G HA2 0.285 4.232 3.960 -0.023 0.000 0.212 220 G HA3 0.285 4.232 3.960 -0.023 0.000 0.212 220 G C 0.200 175.201 174.900 0.168 0.000 1.173 220 G CA -0.195 45.011 45.100 0.176 0.000 0.779 220 G HN 0.498 nan 8.290 nan 0.000 0.540 221 T N 0.038 114.704 114.554 0.186 0.000 2.823 221 T HA 0.365 4.701 4.350 -0.023 0.000 0.279 221 T C 1.331 176.142 174.700 0.185 0.000 0.998 221 T CA -0.369 61.844 62.100 0.187 0.000 0.994 221 T CB 1.952 70.943 68.868 0.205 0.000 0.960 221 T HN -0.021 nan 8.240 nan 0.000 0.448 222 T N 2.942 117.588 114.554 0.154 0.000 2.770 222 T HA 0.131 4.468 4.350 -0.023 0.000 0.263 222 T C 0.934 175.625 174.700 -0.015 0.000 1.039 222 T CA 0.927 63.084 62.100 0.095 0.000 1.142 222 T CB -0.075 68.803 68.868 0.016 0.000 0.868 222 T HN 0.326 nan 8.240 nan 0.000 0.435 223 L N 0.447 121.606 121.223 -0.107 0.000 2.376 223 L HA 0.601 4.927 4.340 -0.023 0.000 0.267 223 L C -0.590 176.065 176.870 -0.358 0.000 1.035 223 L CA -1.310 53.314 54.840 -0.360 0.000 0.800 223 L CB 0.746 42.411 42.059 -0.656 0.000 1.290 223 L HN 0.076 nan 8.230 nan 0.000 0.462 224 L N 0.912 121.840 121.223 -0.492 0.000 2.262 224 L HA 0.375 4.701 4.340 -0.023 0.000 0.288 224 L C -1.321 175.163 176.870 -0.643 0.000 1.035 224 L CA 0.093 54.648 54.840 -0.475 0.000 0.820 224 L CB 0.200 41.988 42.059 -0.453 0.000 1.204 224 L HN 0.185 nan 8.230 nan 0.000 0.424 225 Y N 6.024 126.130 120.300 -0.323 0.000 2.342 225 Y HA 0.654 5.192 4.550 -0.021 0.000 0.338 225 Y C -0.214 175.464 175.900 -0.369 0.000 0.965 225 Y CA -0.386 57.553 58.100 -0.268 0.000 1.159 225 Y CB 1.255 39.613 38.460 -0.169 0.000 1.157 225 Y HN 0.484 nan 8.280 nan 0.000 0.486 226 L N 4.719 125.812 121.223 -0.217 0.000 2.303 226 L HA 0.624 4.951 4.340 -0.023 0.000 0.256 226 L C -2.553 174.215 176.870 -0.170 0.000 1.034 226 L CA -2.738 51.926 54.840 -0.293 0.000 0.832 226 L CB 2.722 44.516 42.059 -0.442 0.000 1.403 226 L HN 0.317 nan 8.230 nan 0.000 0.419 227 P HA -0.006 nan 4.420 nan 0.000 0.267 227 P C -0.026 177.233 177.300 -0.068 0.000 1.200 227 P CA 0.142 63.186 63.100 -0.093 0.000 0.772 227 P CB 0.711 32.357 31.700 -0.090 0.000 0.855 228 A N 2.919 125.733 122.820 -0.011 0.000 1.917 228 A HA -0.229 4.077 4.320 -0.023 0.000 0.219 228 A C 2.033 179.636 177.584 0.032 0.000 1.182 228 A CA 2.698 54.758 52.037 0.038 0.000 0.633 228 A CB -2.029 17.004 19.000 0.056 0.000 0.819 228 A HN 0.641 nan 8.150 nan 0.000 0.448 229 T N -3.030 111.527 114.554 0.005 0.000 2.904 229 T HA -0.053 4.284 4.350 -0.023 0.000 0.267 229 T C 1.668 176.353 174.700 -0.025 0.000 1.059 229 T CA 1.394 63.503 62.100 0.015 0.000 1.137 229 T CB -0.621 68.263 68.868 0.027 0.000 0.879 229 T HN 0.081 nan 8.240 nan 0.000 0.467 230 V N 1.336 121.169 119.914 -0.136 0.000 2.307 230 V HA -0.093 4.013 4.120 -0.023 0.000 0.245 230 V C 2.950 178.908 176.094 -0.227 0.000 1.045 230 V CA 1.323 63.408 62.300 -0.358 0.000 1.024 230 V CB -0.618 30.861 31.823 -0.573 0.000 0.651 230 V HN 0.392 nan 8.190 nan 0.000 0.449 231 V N -0.291 119.520 119.914 -0.170 0.000 2.343 231 V HA -0.240 3.866 4.120 -0.023 0.000 0.247 231 V C 2.675 178.729 176.094 -0.067 0.000 1.051 231 V CA 2.280 64.496 62.300 -0.141 0.000 1.036 231 V CB -0.666 31.118 31.823 -0.065 0.000 0.654 231 V HN 0.619 nan 8.190 nan 0.000 0.451 232 S N 0.101 115.814 115.700 0.021 0.000 2.368 232 S HA -0.195 4.261 4.470 -0.023 0.000 0.225 232 S C 2.144 176.778 174.600 0.056 0.000 1.030 232 S CA 1.643 59.895 58.200 0.086 0.000 0.999 232 S CB -0.335 62.949 63.200 0.140 0.000 0.844 232 S HN 0.611 nan 8.310 nan 0.000 0.459 233 A N 0.014 122.865 122.820 0.051 0.000 1.933 233 A HA -0.068 4.238 4.320 -0.023 0.000 0.218 233 A C 1.999 179.599 177.584 0.027 0.000 1.175 233 A CA 1.693 53.775 52.037 0.075 0.000 0.628 233 A CB -1.173 17.933 19.000 0.177 0.000 0.814 233 A HN 0.787 nan 8.150 nan 0.000 0.444 234 Y N -1.173 119.046 120.300 -0.135 0.000 2.089 234 Y HA -0.244 4.289 4.550 -0.027 0.000 0.282 234 Y C 2.098 177.761 175.900 -0.396 0.000 1.139 234 Y CA 2.090 60.005 58.100 -0.308 0.000 1.123 234 Y CB -0.449 37.683 38.460 -0.546 0.000 0.980 234 Y HN 0.423 nan 8.280 nan 0.000 0.493 235 W N -0.083 121.080 121.300 -0.228 0.000 2.595 235 W HA 0.019 4.670 4.660 -0.016 0.000 0.257 235 W C 2.446 178.853 176.519 -0.187 0.000 1.267 235 W CA 0.731 57.903 57.345 -0.288 0.000 1.300 235 W CB -0.362 28.864 29.460 -0.390 0.000 1.120 235 W HN 0.168 nan 8.180 nan 0.000 0.618 236 A N -0.139 122.694 122.820 0.021 0.000 2.070 236 A HA -0.191 4.115 4.320 -0.023 0.000 0.220 236 A C 1.825 179.380 177.584 -0.047 0.000 1.159 236 A CA 1.122 53.171 52.037 0.020 0.000 0.656 236 A CB -0.291 18.721 19.000 0.020 0.000 0.800 236 A HN 0.190 nan 8.150 nan 0.000 0.453 237 Q N -0.497 119.200 119.800 -0.170 0.000 2.280 237 Q HA 0.195 4.522 4.340 -0.023 0.000 0.202 237 Q C -0.611 175.279 176.000 -0.184 0.000 0.903 237 Q CA 0.279 55.965 55.803 -0.195 0.000 0.948 237 Q CB 0.317 28.887 28.738 -0.279 0.000 1.058 237 Q HN 0.353 nan 8.270 nan 0.000 0.493 238 V N 1.702 121.557 119.914 -0.098 0.000 2.376 238 V HA 0.100 4.207 4.120 -0.023 0.000 0.287 238 V C 1.212 177.367 176.094 0.102 0.000 1.015 238 V CA -0.101 62.207 62.300 0.013 0.000 0.834 238 V CB 1.555 33.445 31.823 0.112 0.000 1.001 238 V HN 0.216 nan 8.190 nan 0.000 0.428 239 S N 3.193 118.942 115.700 0.082 0.000 2.423 239 S HA -0.072 4.384 4.470 -0.023 0.000 0.231 239 S C 1.729 176.393 174.600 0.108 0.000 1.014 239 S CA 1.171 59.420 58.200 0.081 0.000 0.965 239 S CB -0.094 63.142 63.200 0.060 0.000 0.785 239 S HN 0.901 nan 8.310 nan 0.000 0.495 240 G N 0.644 109.533 108.800 0.148 0.000 3.042 240 G HA2 0.541 4.487 3.960 -0.023 0.000 0.212 240 G HA3 0.541 4.487 3.960 -0.023 0.000 0.212 240 G C 0.331 175.335 174.900 0.174 0.000 1.166 240 G CA 0.096 45.285 45.100 0.148 0.000 0.767 240 G HN 0.768 nan 8.290 nan 0.000 0.546 241 A N 0.835 123.790 122.820 0.225 0.000 2.388 241 A HA 0.653 4.959 4.320 -0.023 0.000 0.257 241 A C 0.261 177.943 177.584 0.163 0.000 1.095 241 A CA -0.238 51.933 52.037 0.222 0.000 0.791 241 A CB 0.323 19.526 19.000 0.338 0.000 1.029 241 A HN 0.484 nan 8.150 nan 0.000 0.489 242 K N 0.670 121.124 120.400 0.090 0.000 2.532 242 K HA 0.594 4.900 4.320 -0.023 0.000 0.265 242 K C -0.698 175.822 176.600 -0.134 0.000 0.948 242 K CA -0.498 55.810 56.287 0.034 0.000 0.842 242 K CB 1.574 34.077 32.500 0.005 0.000 1.392 242 K HN 0.403 nan 8.250 nan 0.000 0.436 243 S N 0.922 116.427 115.700 -0.325 0.000 2.528 243 S HA 0.156 4.613 4.470 -0.023 0.000 0.277 243 S C -0.577 173.853 174.600 -0.282 0.000 1.297 243 S CA -0.429 57.406 58.200 -0.608 0.000 1.052 243 S CB 0.421 63.185 63.200 -0.727 0.000 0.917 243 S HN 0.565 nan 8.310 nan 0.000 0.492 244 S N 3.636 119.202 115.700 -0.223 0.000 2.498 244 S HA 0.324 4.781 4.470 -0.023 0.000 0.324 244 S C 1.064 175.623 174.600 -0.070 0.000 1.071 244 S CA -0.531 57.610 58.200 -0.098 0.000 1.113 244 S CB 1.138 64.317 63.200 -0.036 0.000 0.976 244 S HN 0.824 nan 8.310 nan 0.000 0.462 245 S N 3.957 119.621 115.700 -0.060 0.000 2.368 245 S HA -0.114 4.342 4.470 -0.023 0.000 0.224 245 S C 2.080 176.670 174.600 -0.017 0.000 1.029 245 S CA 2.124 60.300 58.200 -0.040 0.000 0.988 245 S CB -0.548 62.630 63.200 -0.036 0.000 0.838 245 S HN 0.925 nan 8.310 nan 0.000 0.462 246 S N 0.574 116.265 115.700 -0.014 0.000 2.371 246 S HA 0.011 4.467 4.470 -0.023 0.000 0.224 246 S C 1.807 176.407 174.600 0.001 0.000 1.029 246 S CA 1.143 59.338 58.200 -0.008 0.000 0.978 246 S CB -0.744 62.449 63.200 -0.011 0.000 0.833 246 S HN 0.360 nan 8.310 nan 0.000 0.466 247 V N 1.513 121.439 119.914 0.018 0.000 2.719 247 V HA 0.268 4.375 4.120 -0.023 0.000 0.252 247 V C 1.841 177.981 176.094 0.076 0.000 1.065 247 V CA 0.898 63.223 62.300 0.041 0.000 1.086 247 V CB -1.291 30.593 31.823 0.101 0.000 0.700 247 V HN 0.861 nan 8.190 nan 0.000 0.467 248 G N -0.584 108.275 108.800 0.099 0.000 2.207 248 G HA2 0.227 4.173 3.960 -0.023 0.000 0.216 248 G HA3 0.227 4.173 3.960 -0.023 0.000 0.216 248 G C 0.276 175.331 174.900 0.258 0.000 1.053 248 G CA -0.133 45.043 45.100 0.127 0.000 0.764 248 G HN 1.402 nan 8.290 nan 0.000 0.495 249 G N -1.890 107.017 108.800 0.178 0.000 2.324 249 G HA2 0.524 4.470 3.960 -0.023 0.000 0.293 249 G HA3 0.524 4.470 3.960 -0.023 0.000 0.293 249 G C -0.742 174.002 174.900 -0.260 0.000 1.297 249 G CA -0.547 44.559 45.100 0.010 0.000 0.853 249 G HN 0.746 nan 8.290 nan 0.000 0.535 250 Y N -0.560 119.464 120.300 -0.459 0.000 2.442 250 Y HA 0.465 5.003 4.550 -0.020 0.000 0.330 250 Y C 1.010 176.523 175.900 -0.646 0.000 1.129 250 Y CA 0.182 57.890 58.100 -0.653 0.000 1.365 250 Y CB 1.260 38.965 38.460 -1.257 0.000 1.233 250 Y HN 0.312 nan 8.280 nan 0.000 0.529 251 V N 4.936 124.700 119.914 -0.251 0.000 2.960 251 V HA 0.610 4.717 4.120 -0.023 0.000 0.315 251 V C -0.666 175.413 176.094 -0.026 0.000 1.087 251 V CA -0.973 61.257 62.300 -0.117 0.000 0.982 251 V CB 1.972 33.772 31.823 -0.037 0.000 1.039 251 V HN 0.607 nan 8.190 nan 0.000 0.437 252 F N 1.775 121.673 119.950 -0.086 0.000 2.711 252 F HA 0.841 5.356 4.527 -0.019 0.000 0.313 252 F C -3.231 172.605 175.800 0.059 0.000 1.141 252 F CA -3.058 54.945 58.000 0.005 0.000 0.941 252 F CB 1.162 40.213 39.000 0.084 0.000 1.349 252 F HN 0.229 nan 8.300 nan 0.000 0.464 253 P HA 0.186 nan 4.420 nan 0.000 0.271 253 P C 0.302 177.563 177.300 -0.066 0.000 1.226 253 P CA -0.160 62.922 63.100 -0.030 0.000 0.765 253 P CB 0.808 32.568 31.700 0.101 0.000 0.835 254 c N 1.768 120.259 118.600 -0.180 0.000 2.403 254 c HA -0.142 4.415 4.570 -0.023 0.000 0.282 254 c C 2.439 176.605 174.090 0.127 0.000 1.297 254 c CA 1.927 58.218 56.329 -0.063 0.000 1.785 254 c CB -1.754 40.716 42.510 -0.067 0.000 1.963 254 c HN 0.633 nan 8.230 nan 0.000 0.507 255 S N 0.848 116.613 115.700 0.108 0.000 2.603 255 S HA 0.258 4.715 4.470 -0.023 0.000 0.229 255 S C 0.749 175.451 174.600 0.170 0.000 0.972 255 S CA 0.531 58.806 58.200 0.125 0.000 0.935 255 S CB -0.332 62.919 63.200 0.084 0.000 0.769 255 S HN 0.606 nan 8.310 nan 0.000 0.536 256 A N 1.733 124.709 122.820 0.260 0.000 2.407 256 A HA 0.514 4.820 4.320 -0.023 0.000 0.248 256 A C 0.372 178.079 177.584 0.204 0.000 1.082 256 A CA -0.262 51.921 52.037 0.244 0.000 0.785 256 A CB 0.050 19.257 19.000 0.345 0.000 1.020 256 A HN 0.298 nan 8.150 nan 0.000 0.489 257 T N 3.512 118.142 114.554 0.126 0.000 2.728 257 T HA 0.448 4.785 4.350 -0.023 0.000 0.296 257 T C 0.088 174.817 174.700 0.049 0.000 0.940 257 T CA 0.063 62.219 62.100 0.093 0.000 1.013 257 T CB -0.036 68.871 68.868 0.065 0.000 0.912 257 T HN 0.421 nan 8.240 nan 0.000 0.484 258 L N 5.831 127.075 121.223 0.034 0.000 2.379 258 L HA 0.456 4.782 4.340 -0.023 0.000 0.269 258 L C -1.614 175.237 176.870 -0.031 0.000 1.084 258 L CA -2.267 52.548 54.840 -0.042 0.000 0.802 258 L CB 0.693 42.720 42.059 -0.054 0.000 1.175 258 L HN 0.379 nan 8.230 nan 0.000 0.448 259 P HA 0.099 nan 4.420 nan 0.000 0.274 259 P C -0.571 176.782 177.300 0.088 0.000 1.237 259 P CA -0.468 62.603 63.100 -0.047 0.000 0.793 259 P CB 0.930 32.533 31.700 -0.161 0.000 0.977 260 S N 1.202 116.937 115.700 0.058 0.000 2.596 260 S HA 0.385 4.841 4.470 -0.023 0.000 0.260 260 S C -0.482 174.240 174.600 0.204 0.000 1.336 260 S CA -0.333 57.910 58.200 0.072 0.000 0.993 260 S CB 0.071 63.261 63.200 -0.016 0.000 0.923 260 S HN 0.469 nan 8.310 nan 0.000 0.567 261 F N 0.220 120.166 119.950 -0.006 0.000 2.539 261 F HA 0.490 5.004 4.527 -0.021 0.000 0.318 261 F C -0.605 175.224 175.800 0.048 0.000 1.135 261 F CA -0.286 57.722 58.000 0.014 0.000 0.915 261 F CB 1.917 40.812 39.000 -0.175 0.000 1.176 261 F HN 0.663 nan 8.300 nan 0.000 0.440 262 T N 7.215 121.547 114.554 -0.372 0.000 2.797 262 T HA 0.531 4.868 4.350 -0.023 0.000 0.279 262 T C -0.945 173.685 174.700 -0.116 0.000 0.991 262 T CA -0.257 61.729 62.100 -0.190 0.000 0.979 262 T CB 0.641 69.429 68.868 -0.133 0.000 0.943 262 T HN 0.410 nan 8.240 nan 0.000 0.444 263 F N 0.121 120.113 119.950 0.069 0.000 2.522 263 F HA 0.865 5.381 4.527 -0.018 0.000 0.324 263 F C 0.333 176.252 175.800 0.198 0.000 1.077 263 F CA -1.516 56.608 58.000 0.206 0.000 0.944 263 F CB 0.850 40.088 39.000 0.396 0.000 1.175 263 F HN 0.602 nan 8.300 nan 0.000 0.468 264 G N 1.023 110.133 108.800 0.516 0.000 2.377 264 G HA2 0.533 4.479 3.960 -0.023 0.000 0.299 264 G HA3 0.533 4.479 3.960 -0.023 0.000 0.299 264 G C -1.589 173.499 174.900 0.314 0.000 1.150 264 G CA -0.788 44.525 45.100 0.354 0.000 0.847 264 G HN 0.701 nan 8.290 nan 0.000 0.501 265 V N 2.958 122.943 119.914 0.118 0.000 2.357 265 V HA 0.634 4.741 4.120 -0.023 0.000 0.281 265 V C 1.077 177.218 176.094 0.077 0.000 1.015 265 V CA 0.421 62.795 62.300 0.123 0.000 0.827 265 V CB 0.138 31.907 31.823 -0.089 0.000 1.018 265 V HN 1.588 nan 8.190 nan 0.000 0.432 266 G N 5.047 113.930 108.800 0.139 0.000 2.611 266 G HA2 -0.315 3.631 3.960 -0.023 0.000 0.301 266 G HA3 -0.315 3.631 3.960 -0.023 0.000 0.301 266 G C 1.104 176.012 174.900 0.014 0.000 1.233 266 G CA 0.604 45.752 45.100 0.080 0.000 0.993 266 G HN 0.728 nan 8.290 nan 0.000 0.553 267 S N 1.243 116.924 115.700 -0.030 0.000 2.522 267 S HA 0.458 4.915 4.470 -0.023 0.000 0.227 267 S C 1.295 175.805 174.600 -0.151 0.000 0.986 267 S CA 1.196 59.337 58.200 -0.098 0.000 0.929 267 S CB -0.182 62.974 63.200 -0.074 0.000 0.769 267 S HN 1.358 nan 8.310 nan 0.000 0.529 268 A N 2.028 124.776 122.820 -0.120 0.000 2.257 268 A HA 0.708 5.014 4.320 -0.023 0.000 0.289 268 A C 0.220 177.684 177.584 -0.200 0.000 1.095 268 A CA -0.478 51.469 52.037 -0.151 0.000 0.836 268 A CB 0.543 19.469 19.000 -0.123 0.000 1.111 268 A HN 0.194 nan 8.150 nan 0.000 0.497 269 R N 0.503 120.864 120.500 -0.232 0.000 2.538 269 R HA 0.432 4.758 4.340 -0.023 0.000 0.292 269 R C -1.586 174.505 176.300 -0.348 0.000 1.008 269 R CA -0.553 55.381 56.100 -0.277 0.000 0.896 269 R CB 1.382 31.532 30.300 -0.251 0.000 1.187 269 R HN 0.569 nan 8.270 nan 0.000 0.440 270 I N 3.360 123.580 120.570 -0.583 0.000 2.354 270 I HA 0.309 4.466 4.170 -0.023 0.000 0.292 270 I C 0.163 175.967 176.117 -0.521 0.000 0.989 270 I CA -0.906 59.989 61.300 -0.675 0.000 1.188 270 I CB 1.836 39.138 38.000 -1.165 0.000 1.342 270 I HN 0.167 nan 8.210 nan 0.000 0.457 271 V N 7.537 127.278 119.914 -0.288 0.000 2.350 271 V HA 0.380 4.486 4.120 -0.023 0.000 0.276 271 V C 0.410 176.411 176.094 -0.155 0.000 1.028 271 V CA -0.558 61.633 62.300 -0.182 0.000 0.860 271 V CB 1.515 33.244 31.823 -0.157 0.000 0.990 271 V HN 0.418 nan 8.190 nan 0.000 0.453 272 I N 7.829 128.366 120.570 -0.056 0.000 2.322 272 I HA 0.273 4.429 4.170 -0.023 0.000 0.292 272 I C -2.182 173.800 176.117 -0.225 0.000 1.060 272 I CA -1.761 59.476 61.300 -0.105 0.000 1.309 272 I CB 1.203 39.269 38.000 0.110 0.000 1.415 272 I HN 0.380 nan 8.210 nan 0.000 0.492 273 P HA 0.002 nan 4.420 nan 0.000 0.267 273 P C 1.092 178.298 177.300 -0.158 0.000 1.200 273 P CA 0.078 62.960 63.100 -0.364 0.000 0.772 273 P CB 0.793 32.142 31.700 -0.586 0.000 0.855 274 G N 2.048 110.824 108.800 -0.039 0.000 2.469 274 G HA2 -0.287 3.660 3.960 -0.023 0.000 0.220 274 G HA3 -0.287 3.660 3.960 -0.023 0.000 0.220 274 G C 0.995 175.962 174.900 0.112 0.000 1.136 274 G CA 0.761 45.887 45.100 0.042 0.000 0.759 274 G HN 0.417 nan 8.290 nan 0.000 0.562 275 D N -0.460 120.022 120.400 0.137 0.000 2.218 275 D HA -0.069 4.557 4.640 -0.023 0.000 0.204 275 D C 1.972 178.520 176.300 0.412 0.000 0.976 275 D CA 0.580 54.745 54.000 0.276 0.000 0.853 275 D CB -0.207 40.762 40.800 0.282 0.000 0.939 275 D HN 0.387 nan 8.370 nan 0.000 0.481 276 Y N 0.333 120.633 120.300 -0.000 0.000 2.373 276 Y HA 0.058 4.599 4.550 -0.015 0.000 0.293 276 Y C 2.220 178.242 175.900 0.203 0.000 1.129 276 Y CA -0.039 58.109 58.100 0.081 0.000 1.226 276 Y CB -0.507 37.914 38.460 -0.065 0.000 1.000 276 Y HN 0.033 nan 8.280 nan 0.000 0.549 277 I N -0.618 120.119 120.570 0.279 0.000 3.059 277 I HA -0.090 4.066 4.170 -0.023 0.000 0.270 277 I C 0.471 176.783 176.117 0.326 0.000 1.238 277 I CA 0.482 61.885 61.300 0.172 0.000 1.478 277 I CB -0.051 37.897 38.000 -0.087 0.000 1.097 277 I HN -0.072 nan 8.210 nan 0.000 0.455 278 D N 1.038 121.670 120.400 0.386 0.000 2.455 278 D HA -0.080 4.547 4.640 -0.023 0.000 0.234 278 D C 0.876 177.512 176.300 0.559 0.000 1.224 278 D CA -0.011 54.328 54.000 0.564 0.000 0.999 278 D CB 0.197 41.295 40.800 0.497 0.000 1.072 278 D HN 0.105 nan 8.370 nan 0.000 0.514 279 F N 3.210 123.422 119.950 0.436 0.000 2.098 279 F HA 0.236 4.748 4.527 -0.025 0.000 0.294 279 F C 1.171 177.146 175.800 0.292 0.000 1.107 279 F CA 1.514 59.719 58.000 0.342 0.000 1.234 279 F CB -0.053 39.151 39.000 0.341 0.000 1.002 279 F HN 0.382 nan 8.300 nan 0.000 0.472 280 G N -0.956 107.889 108.800 0.076 0.000 2.316 280 G HA2 0.297 4.244 3.960 -0.023 0.000 0.296 280 G HA3 0.297 4.244 3.960 -0.023 0.000 0.296 280 G C -3.172 171.730 174.900 0.004 0.000 1.399 280 G CA -0.814 44.246 45.100 -0.067 0.000 0.833 280 G HN -0.023 nan 8.290 nan 0.000 0.565 281 P HA 0.246 nan 4.420 nan 0.000 0.275 281 P C 1.442 178.728 177.300 -0.024 0.000 1.228 281 P CA -0.428 62.645 63.100 -0.045 0.000 0.786 281 P CB 0.972 32.639 31.700 -0.055 0.000 0.927 282 I N -0.205 120.356 120.570 -0.015 0.000 2.493 282 I HA -0.064 4.092 4.170 -0.023 0.000 0.254 282 I C 0.581 176.678 176.117 -0.034 0.000 1.160 282 I CA 0.742 62.036 61.300 -0.010 0.000 1.445 282 I CB -0.437 37.564 38.000 0.001 0.000 1.086 282 I HN 0.297 nan 8.210 nan 0.000 0.433 283 S N -0.469 115.209 115.700 -0.037 0.000 2.579 283 S HA 0.405 4.861 4.470 -0.023 0.000 0.272 283 S C -0.128 174.447 174.600 -0.041 0.000 1.141 283 S CA -0.733 57.444 58.200 -0.039 0.000 0.843 283 S CB 1.344 64.524 63.200 -0.033 0.000 1.122 283 S HN 0.125 nan 8.310 nan 0.000 0.468 284 T N 1.933 116.462 114.554 -0.042 0.000 2.866 284 T HA 0.435 4.772 4.350 -0.023 0.000 0.293 284 T C 1.557 176.235 174.700 -0.036 0.000 1.005 284 T CA 1.443 63.517 62.100 -0.042 0.000 1.162 284 T CB -0.299 68.545 68.868 -0.041 0.000 0.968 284 T HN 1.945 nan 8.240 nan 0.000 0.530 285 G N 2.996 111.775 108.800 -0.036 0.000 2.184 285 G HA2 -0.289 3.657 3.960 -0.023 0.000 0.264 285 G HA3 -0.289 3.657 3.960 -0.023 0.000 0.264 285 G C 0.482 175.365 174.900 -0.030 0.000 0.975 285 G CA 0.317 45.399 45.100 -0.030 0.000 0.642 285 G HN 0.923 nan 8.290 nan 0.000 0.536 286 S N -0.296 115.382 115.700 -0.035 0.000 2.579 286 S HA 0.505 4.961 4.470 -0.023 0.000 0.275 286 S C 1.676 176.250 174.600 -0.044 0.000 1.345 286 S CA 0.693 58.870 58.200 -0.038 0.000 1.031 286 S CB 0.917 64.092 63.200 -0.042 0.000 0.892 286 S HN 0.532 nan 8.310 nan 0.000 0.529 287 S N 2.183 117.857 115.700 -0.043 0.000 2.527 287 S HA 0.107 4.564 4.470 -0.023 0.000 0.222 287 S C 0.378 174.927 174.600 -0.085 0.000 0.985 287 S CA -0.078 58.093 58.200 -0.048 0.000 0.921 287 S CB 0.187 63.370 63.200 -0.029 0.000 0.772 287 S HN 0.591 nan 8.310 nan 0.000 0.529 288 S N 1.191 116.829 115.700 -0.104 0.000 2.457 288 S HA 0.453 4.909 4.470 -0.023 0.000 0.289 288 S C -0.222 174.261 174.600 -0.195 0.000 1.163 288 S CA -0.566 57.544 58.200 -0.152 0.000 1.078 288 S CB 0.780 63.930 63.200 -0.084 0.000 0.987 288 S HN 0.309 nan 8.310 nan 0.000 0.482 289 c N 3.108 121.464 118.600 -0.408 0.000 2.493 289 c HA 0.603 5.159 4.570 -0.023 0.000 0.326 289 c C -0.151 173.821 174.090 -0.196 0.000 1.200 289 c CA -0.886 55.211 56.329 -0.386 0.000 1.739 289 c CB 0.599 42.681 42.510 -0.715 0.000 2.300 289 c HN 0.869 nan 8.230 nan 0.000 0.500 290 F N 1.769 121.724 119.950 0.008 0.000 2.394 290 F HA 0.553 5.067 4.527 -0.021 0.000 0.340 290 F C 0.832 176.902 175.800 0.450 0.000 1.105 290 F CA 0.048 58.158 58.000 0.182 0.000 1.124 290 F CB 0.752 39.899 39.000 0.244 0.000 1.145 290 F HN 0.702 nan 8.300 nan 0.000 0.505 291 G N 2.660 111.368 108.800 -0.154 0.000 2.483 291 G HA2 0.373 4.319 3.960 -0.023 0.000 0.248 291 G HA3 0.373 4.319 3.960 -0.023 0.000 0.248 291 G C 0.794 175.764 174.900 0.116 0.000 1.248 291 G CA -0.208 45.001 45.100 0.182 0.000 0.838 291 G HN 1.029 nan 8.290 nan 0.000 0.566 292 G N 0.244 109.205 108.800 0.268 0.000 2.880 292 G HA2 0.187 4.133 3.960 -0.023 0.000 0.209 292 G HA3 0.187 4.133 3.960 -0.023 0.000 0.209 292 G C 0.526 175.299 174.900 -0.212 0.000 1.157 292 G CA -0.051 45.058 45.100 0.016 0.000 0.779 292 G HN 0.518 nan 8.290 nan 0.000 0.539 293 I N 0.900 121.377 120.570 -0.155 0.000 2.389 293 I HA 0.389 4.545 4.170 -0.023 0.000 0.288 293 I C -0.877 175.181 176.117 -0.099 0.000 0.999 293 I CA -0.635 60.452 61.300 -0.355 0.000 1.129 293 I CB 1.907 39.460 38.000 -0.744 0.000 1.288 293 I HN -0.057 nan 8.210 nan 0.000 0.444 294 Q N 3.317 122.970 119.800 -0.245 0.000 2.456 294 Q HA 0.368 4.694 4.340 -0.023 0.000 0.283 294 Q C -0.719 175.314 176.000 0.054 0.000 1.084 294 Q CA -0.759 55.023 55.803 -0.034 0.000 0.801 294 Q CB 2.462 31.164 28.738 -0.060 0.000 1.434 294 Q HN 0.608 nan 8.270 nan 0.000 0.419 295 S N 0.225 116.040 115.700 0.192 0.000 2.562 295 S HA 0.057 4.513 4.470 -0.023 0.000 0.281 295 S C 0.958 175.674 174.600 0.195 0.000 1.333 295 S CA 0.359 58.650 58.200 0.153 0.000 1.052 295 S CB 0.348 63.645 63.200 0.160 0.000 0.884 295 S HN 0.622 nan 8.310 nan 0.000 0.506 296 S N 3.926 119.686 115.700 0.099 0.000 2.593 296 S HA 0.170 4.626 4.470 -0.023 0.000 0.217 296 S C 1.738 176.334 174.600 -0.006 0.000 0.966 296 S CA 0.219 58.444 58.200 0.042 0.000 0.914 296 S CB -0.266 62.925 63.200 -0.015 0.000 0.776 296 S HN 0.852 nan 8.310 nan 0.000 0.523 297 A N 2.077 124.907 122.820 0.017 0.000 1.908 297 A HA 0.145 4.451 4.320 -0.023 0.000 0.218 297 A C 2.286 179.865 177.584 -0.009 0.000 1.181 297 A CA 1.568 53.608 52.037 0.005 0.000 0.627 297 A CB -1.646 17.366 19.000 0.020 0.000 0.818 297 A HN 0.647 nan 8.150 nan 0.000 0.445 298 G N -0.208 108.584 108.800 -0.013 0.000 2.408 298 G HA2 -0.124 3.823 3.960 -0.023 0.000 0.217 298 G HA3 -0.124 3.823 3.960 -0.023 0.000 0.217 298 G C 1.479 176.344 174.900 -0.058 0.000 1.150 298 G CA 1.104 46.187 45.100 -0.028 0.000 0.776 298 G HN 0.504 nan 8.290 nan 0.000 0.542 299 I N 0.229 120.735 120.570 -0.107 0.000 2.584 299 I HA 0.134 4.290 4.170 -0.023 0.000 0.255 299 I C 2.276 178.348 176.117 -0.075 0.000 1.145 299 I CA 0.850 62.072 61.300 -0.131 0.000 1.462 299 I CB -0.072 37.776 38.000 -0.253 0.000 1.102 299 I HN 0.360 nan 8.210 nan 0.000 0.433 300 G N 2.167 110.932 108.800 -0.057 0.000 2.175 300 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.244 300 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.244 300 G C 0.338 175.223 174.900 -0.025 0.000 0.982 300 G CA 0.295 45.378 45.100 -0.027 0.000 0.641 300 G HN 0.499 nan 8.290 nan 0.000 0.527 301 I N -3.285 117.254 120.570 -0.052 0.000 2.802 301 I HA 0.570 4.726 4.170 -0.023 0.000 0.298 301 I C -0.960 175.110 176.117 -0.079 0.000 1.176 301 I CA -1.464 59.804 61.300 -0.053 0.000 1.025 301 I CB 1.722 39.687 38.000 -0.058 0.000 1.243 301 I HN -0.143 nan 8.210 nan 0.000 0.424 302 N N 5.166 123.817 118.700 -0.082 0.000 2.520 302 N HA 0.518 5.244 4.740 -0.023 0.000 0.273 302 N C -0.864 174.573 175.510 -0.121 0.000 1.155 302 N CA 0.064 53.031 53.050 -0.139 0.000 0.967 302 N CB 1.877 40.246 38.487 -0.197 0.000 1.092 302 N HN 0.550 nan 8.380 nan 0.000 0.457 303 I N 2.325 122.809 120.570 -0.144 0.000 2.468 303 I HA 0.236 4.392 4.170 -0.023 0.000 0.284 303 I C -0.613 175.430 176.117 -0.122 0.000 1.038 303 I CA -0.624 60.667 61.300 -0.016 0.000 1.083 303 I CB 0.939 38.987 38.000 0.080 0.000 1.223 303 I HN 0.270 nan 8.210 nan 0.000 0.443 304 F N 5.069 125.065 119.950 0.078 0.000 2.566 304 F HA 0.329 4.841 4.527 -0.025 0.000 0.349 304 F C 1.365 177.243 175.800 0.130 0.000 1.245 304 F CA -0.178 57.860 58.000 0.062 0.000 1.169 304 F CB 0.228 39.312 39.000 0.140 0.000 1.470 304 F HN 0.489 nan 8.300 nan 0.000 0.634 305 G N 1.108 110.011 108.800 0.171 0.000 2.509 305 G HA2 0.024 3.971 3.960 -0.023 0.000 0.269 305 G HA3 0.024 3.971 3.960 -0.023 0.000 0.269 305 G C 0.658 175.662 174.900 0.174 0.000 1.416 305 G CA -0.415 44.793 45.100 0.180 0.000 1.052 305 G HN 0.362 nan 8.290 nan 0.000 0.542 306 D N -1.030 119.473 120.400 0.171 0.000 2.178 306 D HA -0.123 4.503 4.640 -0.023 0.000 0.201 306 D C 2.698 179.115 176.300 0.194 0.000 0.980 306 D CA 0.582 54.695 54.000 0.189 0.000 0.842 306 D CB -0.316 40.660 40.800 0.295 0.000 0.948 306 D HN 0.052 nan 8.370 nan 0.000 0.472 307 V N 1.369 121.374 119.914 0.152 0.000 2.324 307 V HA -0.289 3.818 4.120 -0.023 0.000 0.250 307 V C 2.458 178.690 176.094 0.231 0.000 1.060 307 V CA 2.040 64.444 62.300 0.173 0.000 1.042 307 V CB -0.657 31.196 31.823 0.049 0.000 0.650 307 V HN 0.226 nan 8.190 nan 0.000 0.450 308 A N -0.663 122.278 122.820 0.200 0.000 1.874 308 A HA -0.001 4.305 4.320 -0.023 0.000 0.214 308 A C 2.137 179.955 177.584 0.390 0.000 1.189 308 A CA 1.198 53.430 52.037 0.326 0.000 0.615 308 A CB -0.409 18.748 19.000 0.262 0.000 0.830 308 A HN 0.473 nan 8.150 nan 0.000 0.443 309 L N 0.239 121.649 121.223 0.311 0.000 2.131 309 L HA -0.189 4.137 4.340 -0.023 0.000 0.210 309 L C 2.500 179.480 176.870 0.185 0.000 1.092 309 L CA 1.816 56.813 54.840 0.262 0.000 0.759 309 L CB -0.508 41.657 42.059 0.177 0.000 0.903 309 L HN 0.596 nan 8.230 nan 0.000 0.435 310 K N 0.706 121.216 120.400 0.184 0.000 2.439 310 K HA -0.000 4.306 4.320 -0.023 0.000 0.197 310 K C 1.710 178.494 176.600 0.307 0.000 1.041 310 K CA 0.994 57.377 56.287 0.160 0.000 0.970 310 K CB -0.090 32.490 32.500 0.134 0.000 0.773 310 K HN 0.167 nan 8.250 nan 0.000 0.479 311 A N 0.928 123.962 122.820 0.358 0.000 2.238 311 A HA 0.363 4.669 4.320 -0.023 0.000 0.208 311 A C 0.819 178.503 177.584 0.166 0.000 1.177 311 A CA 0.434 52.626 52.037 0.257 0.000 0.804 311 A CB -0.151 18.922 19.000 0.123 0.000 0.823 311 A HN 0.499 nan 8.150 nan 0.000 0.482 312 A N -1.448 121.485 122.820 0.188 0.000 2.527 312 A HA 0.666 4.972 4.320 -0.023 0.000 0.293 312 A C -1.076 176.581 177.584 0.122 0.000 1.117 312 A CA -0.597 51.538 52.037 0.162 0.000 0.723 312 A CB 0.622 19.791 19.000 0.281 0.000 1.313 312 A HN 0.510 nan 8.150 nan 0.000 0.411 313 F N 1.668 121.571 119.950 -0.079 0.000 2.405 313 F HA 0.588 5.100 4.527 -0.024 0.000 0.355 313 F C -0.653 174.933 175.800 -0.357 0.000 1.121 313 F CA -0.259 57.633 58.000 -0.179 0.000 1.112 313 F CB 1.154 40.071 39.000 -0.137 0.000 1.126 313 F HN 0.278 nan 8.300 nan 0.000 0.481 314 V N 7.051 126.454 119.914 -0.852 0.000 2.448 314 V HA 0.409 4.515 4.120 -0.023 0.000 0.295 314 V C -0.694 174.728 176.094 -1.120 0.000 1.025 314 V CA -0.912 60.782 62.300 -1.010 0.000 0.859 314 V CB 1.481 32.763 31.823 -0.902 0.000 0.988 314 V HN 0.538 nan 8.190 nan 0.000 0.431 315 V N 5.310 124.553 119.914 -1.118 0.000 2.347 315 V HA 0.453 4.559 4.120 -0.023 0.000 0.280 315 V C -0.636 174.850 176.094 -1.014 0.000 1.021 315 V CA -0.340 61.450 62.300 -0.850 0.000 0.847 315 V CB 1.098 32.638 31.823 -0.472 0.000 0.990 315 V HN 0.690 nan 8.190 nan 0.000 0.444 316 F N 3.736 123.012 119.950 -1.123 0.000 2.334 316 F HA 0.376 4.889 4.527 -0.022 0.000 0.365 316 F C 0.647 176.008 175.800 -0.732 0.000 1.124 316 F CA -0.551 56.568 58.000 -1.469 0.000 1.166 316 F CB 0.572 37.903 39.000 -2.783 0.000 1.355 316 F HN 0.487 nan 8.300 nan 0.000 0.532 317 N N 2.063 120.740 118.700 -0.038 0.000 2.420 317 N HA 0.247 4.973 4.740 -0.023 0.000 0.249 317 N C 0.620 176.452 175.510 0.537 0.000 1.033 317 N CA -0.203 52.977 53.050 0.216 0.000 0.944 317 N CB 1.300 39.864 38.487 0.130 0.000 1.113 317 N HN 0.632 nan 8.380 nan 0.000 0.502 318 G N 2.087 111.276 108.800 0.648 0.000 3.609 318 G HA2 0.408 4.354 3.960 -0.023 0.000 0.280 318 G HA3 0.408 4.354 3.960 -0.023 0.000 0.280 318 G C 0.480 175.565 174.900 0.308 0.000 1.155 318 G CA -0.028 45.474 45.100 0.670 0.000 0.876 318 G HN 0.801 nan 8.290 nan 0.000 0.535 319 A N -0.250 122.710 122.820 0.233 0.000 2.455 319 A HA 0.390 4.696 4.320 -0.023 0.000 0.244 319 A C 1.892 179.543 177.584 0.111 0.000 1.099 319 A CA 0.782 52.894 52.037 0.125 0.000 0.786 319 A CB 0.066 19.116 19.000 0.083 0.000 1.051 319 A HN 0.220 nan 8.150 nan 0.000 0.508 320 T N 0.346 114.936 114.554 0.060 0.000 2.737 320 T HA -0.077 4.259 4.350 -0.023 0.000 0.269 320 T C 0.856 175.575 174.700 0.032 0.000 1.040 320 T CA 2.076 64.199 62.100 0.039 0.000 1.142 320 T CB -0.337 68.541 68.868 0.017 0.000 0.861 320 T HN 0.669 nan 8.240 nan 0.000 0.456 321 T N 4.338 118.913 114.554 0.036 0.000 2.832 321 T HA 0.337 4.673 4.350 -0.023 0.000 0.313 321 T C -2.394 172.350 174.700 0.072 0.000 1.035 321 T CA -1.319 60.798 62.100 0.028 0.000 0.950 321 T CB 1.415 70.293 68.868 0.016 0.000 0.984 321 T HN 0.177 nan 8.240 nan 0.000 0.486 322 P HA 0.352 nan 4.420 nan 0.000 0.277 322 P C -0.397 177.039 177.300 0.226 0.000 1.240 322 P CA -0.322 62.918 63.100 0.232 0.000 0.798 322 P CB 0.946 32.803 31.700 0.261 0.000 0.979 323 T N -1.002 113.734 114.554 0.304 0.000 2.865 323 T HA 0.622 4.959 4.350 -0.023 0.000 0.294 323 T C -1.126 173.732 174.700 0.264 0.000 1.119 323 T CA -0.839 61.413 62.100 0.253 0.000 1.007 323 T CB 1.269 70.233 68.868 0.160 0.000 1.225 323 T HN 0.265 nan 8.240 nan 0.000 0.515 324 L N 1.050 122.336 121.223 0.104 0.000 2.356 324 L HA 0.820 5.146 4.340 -0.023 0.000 0.277 324 L C 0.022 176.649 176.870 -0.404 0.000 0.996 324 L CA -0.078 54.584 54.840 -0.297 0.000 0.822 324 L CB 1.457 43.254 42.059 -0.436 0.000 1.256 324 L HN 1.154 nan 8.230 nan 0.000 0.413 325 G N 3.427 111.791 108.800 -0.726 0.000 2.416 325 G HA2 0.645 4.591 3.960 -0.023 0.000 0.329 325 G HA3 0.645 4.591 3.960 -0.023 0.000 0.329 325 G C -1.608 172.676 174.900 -1.028 0.000 1.173 325 G CA -0.301 44.211 45.100 -0.981 0.000 0.929 325 G HN 0.352 nan 8.290 nan 0.000 0.475 326 F N 0.526 120.098 119.950 -0.631 0.000 2.540 326 F HA 0.728 5.242 4.527 -0.022 0.000 0.317 326 F C 0.424 175.991 175.800 -0.389 0.000 1.104 326 F CA -0.640 57.085 58.000 -0.459 0.000 0.913 326 F CB 2.776 41.557 39.000 -0.364 0.000 1.170 326 F HN 0.689 nan 8.300 nan 0.000 0.450 327 A N 1.442 124.190 122.820 -0.121 0.000 2.454 327 A HA 0.774 5.080 4.320 -0.023 0.000 0.302 327 A C -0.637 176.945 177.584 -0.003 0.000 1.079 327 A CA -0.717 51.245 52.037 -0.125 0.000 0.731 327 A CB 1.152 19.954 19.000 -0.330 0.000 1.299 327 A HN 0.626 nan 8.150 nan 0.000 0.413 328 S N 0.505 116.198 115.700 -0.013 0.000 2.589 328 S HA 0.466 4.922 4.470 -0.023 0.000 0.265 328 S C 0.241 174.880 174.600 0.065 0.000 1.342 328 S CA 0.012 58.214 58.200 0.004 0.000 1.005 328 S CB 0.427 63.604 63.200 -0.037 0.000 0.909 328 S HN 0.803 nan 8.310 nan 0.000 0.555 329 K N 0.000 120.434 120.400 0.057 0.000 2.780 329 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 329 K CA 0.000 56.331 56.287 0.073 0.000 0.838 329 K CB 0.000 32.578 32.500 0.130 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543