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 1h27_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPX XXXXARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLR 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.605 174.600 0.008 0.000 1.055 0 S CA 0.000 58.211 58.200 0.018 0.000 1.107 0 S CB 0.000 63.222 63.200 0.037 0.000 0.593 1 M N 2.822 122.398 119.600 -0.040 0.000 2.494 1 M HA 0.292 4.772 4.480 0.000 0.000 0.232 1 M C 1.587 177.888 176.300 0.001 0.000 1.137 1 M CA 0.462 55.741 55.300 -0.034 0.000 1.012 1 M CB -1.156 31.277 32.600 -0.279 0.000 1.567 1 M HN 0.580 nan 8.290 nan 0.000 0.486 2 E N 1.518 121.697 120.200 -0.035 0.000 2.114 2 E HA -0.257 4.093 4.350 0.000 0.000 0.199 2 E C 0.929 177.472 176.600 -0.095 0.000 1.008 2 E CA 1.541 57.908 56.400 -0.056 0.000 0.810 2 E CB 0.089 29.756 29.700 -0.056 0.000 0.739 2 E HN 0.410 nan 8.360 nan 0.000 0.456 3 N N -0.507 118.082 118.700 -0.186 0.000 2.461 3 N HA 0.027 4.767 4.740 0.000 0.000 0.188 3 N C -0.836 174.379 175.510 -0.491 0.000 1.134 3 N CA 0.410 53.250 53.050 -0.351 0.000 0.878 3 N CB 0.104 38.305 38.487 -0.476 0.000 0.972 3 N HN 0.050 nan 8.380 nan 0.000 0.456 4 F N 0.526 120.423 119.950 -0.088 0.000 2.458 4 F HA 0.335 4.862 4.527 0.000 0.000 0.336 4 F C 0.512 176.259 175.800 -0.088 0.000 1.114 4 F CA -1.102 56.845 58.000 -0.088 0.000 0.987 4 F CB 1.519 40.452 39.000 -0.112 0.000 1.130 4 F HN -0.255 nan 8.300 nan 0.000 0.458 5 Q N 4.097 123.973 119.800 0.126 0.000 2.347 5 Q HA 0.313 4.653 4.340 0.000 0.000 0.262 5 Q C -0.980 175.043 176.000 0.039 0.000 0.980 5 Q CA -0.553 55.276 55.803 0.044 0.000 0.867 5 Q CB 0.914 29.661 28.738 0.014 0.000 1.242 5 Q HN 0.474 nan 8.270 nan 0.000 0.453 6 K N 2.738 123.138 120.400 -0.001 0.000 2.350 6 K HA 0.146 4.466 4.320 0.000 0.000 0.279 6 K C 0.003 176.621 176.600 0.029 0.000 1.027 6 K CA -0.170 56.116 56.287 -0.003 0.000 0.969 6 K CB 1.208 33.641 32.500 -0.112 0.000 0.954 6 K HN 0.479 nan 8.250 nan 0.000 0.474 7 V N 1.594 121.539 119.914 0.051 0.000 3.307 7 V HA -0.015 4.105 4.120 0.000 0.000 0.244 7 V C 0.143 176.274 176.094 0.061 0.000 1.196 7 V CA 0.735 63.052 62.300 0.029 0.000 1.132 7 V CB -0.199 31.609 31.823 -0.026 0.000 0.875 7 V HN 1.031 nan 8.190 nan 0.000 0.468 8 E N -1.109 119.163 120.200 0.120 0.000 2.369 8 E HA 0.217 4.567 4.350 0.000 0.000 0.279 8 E C -1.559 175.092 176.600 0.086 0.000 1.179 8 E CA -0.908 55.558 56.400 0.110 0.000 0.919 8 E CB 0.648 30.372 29.700 0.040 0.000 1.253 8 E HN 0.049 nan 8.360 nan 0.000 0.421 9 K N 1.164 121.537 120.400 -0.045 0.000 2.350 9 K HA 0.274 4.594 4.320 0.000 0.000 0.279 9 K C 0.413 176.945 176.600 -0.113 0.000 1.027 9 K CA 0.205 56.345 56.287 -0.245 0.000 0.969 9 K CB 0.725 33.074 32.500 -0.253 0.000 0.954 9 K HN 0.400 nan 8.250 nan 0.000 0.474 10 I N 0.570 121.070 120.570 -0.116 0.000 3.790 10 I HA 0.115 4.285 4.170 0.000 0.000 0.305 10 I C 1.084 177.164 176.117 -0.062 0.000 1.253 10 I CA 0.128 61.412 61.300 -0.027 0.000 1.355 10 I CB 0.581 38.612 38.000 0.051 0.000 1.137 10 I HN 0.892 nan 8.210 nan 0.000 0.435 11 G N 0.818 109.552 108.800 -0.110 0.000 2.455 11 G HA2 0.201 4.161 3.960 0.000 0.000 0.223 11 G HA3 0.201 4.161 3.960 0.000 0.000 0.223 11 G C -1.620 173.215 174.900 -0.107 0.000 1.226 11 G CA -0.520 44.524 45.100 -0.094 0.000 0.948 11 G HN 0.066 nan 8.290 nan 0.000 0.478 12 E N -0.950 119.205 120.200 -0.075 0.000 2.343 12 E HA 0.538 4.888 4.350 0.000 0.000 0.286 12 E C 0.287 176.865 176.600 -0.038 0.000 0.915 12 E CA -0.118 56.247 56.400 -0.058 0.000 0.784 12 E CB 1.324 30.989 29.700 -0.058 0.000 1.251 12 E HN 0.931 nan 8.360 nan 0.000 0.407 13 G N 1.001 109.793 108.800 -0.014 0.000 2.630 13 G HA2 0.139 4.099 3.960 0.000 0.000 0.223 13 G HA3 0.139 4.099 3.960 0.000 0.000 0.223 13 G C 0.519 175.434 174.900 0.024 0.000 1.434 13 G CA 0.199 45.303 45.100 0.005 0.000 1.057 13 G HN 0.493 nan 8.290 nan 0.000 0.570 14 T N -0.831 113.772 114.554 0.083 0.000 3.054 14 T HA 0.083 4.433 4.350 0.000 0.000 0.259 14 T C 0.632 175.353 174.700 0.035 0.000 1.092 14 T CA 0.995 63.145 62.100 0.083 0.000 1.121 14 T CB -0.101 68.874 68.868 0.180 0.000 0.912 14 T HN 0.316 nan 8.240 nan 0.000 0.489 15 Y N 0.781 121.076 120.300 -0.009 0.000 2.719 15 Y HA 0.566 5.116 4.550 0.000 0.000 0.251 15 Y C 0.949 176.844 175.900 -0.009 0.000 1.159 15 Y CA -0.677 57.418 58.100 -0.010 0.000 1.166 15 Y CB 0.962 39.416 38.460 -0.011 0.000 1.219 15 Y HN 0.251 nan 8.280 nan 0.000 0.551 16 G N -1.045 107.809 108.800 0.090 0.000 2.315 16 G HA2 0.358 4.318 3.960 0.000 0.000 0.294 16 G HA3 0.358 4.318 3.960 0.000 0.000 0.294 16 G C -1.963 172.963 174.900 0.043 0.000 1.300 16 G CA -0.854 44.286 45.100 0.065 0.000 0.843 16 G HN -0.167 nan 8.290 nan 0.000 0.527 17 V N -0.101 119.847 119.914 0.057 0.000 2.567 17 V HA 0.586 4.706 4.120 0.000 0.000 0.289 17 V C 0.392 176.495 176.094 0.015 0.000 1.049 17 V CA -0.642 61.650 62.300 -0.014 0.000 0.969 17 V CB 1.457 33.252 31.823 -0.047 0.000 0.995 17 V HN 0.650 nan 8.190 nan 0.000 0.471 18 V N 4.538 124.397 119.914 -0.092 0.000 2.427 18 V HA 0.451 4.571 4.120 0.000 0.000 0.286 18 V C -0.804 175.210 176.094 -0.133 0.000 1.034 18 V CA -0.563 61.729 62.300 -0.013 0.000 0.893 18 V CB 1.061 32.874 31.823 -0.017 0.000 0.982 18 V HN 0.712 nan 8.190 nan 0.000 0.452 19 Y N 2.569 122.904 120.300 0.059 0.000 2.509 19 Y HA 0.507 5.057 4.550 0.000 0.000 0.341 19 Y C 0.292 176.219 175.900 0.045 0.000 1.038 19 Y CA -0.786 57.342 58.100 0.046 0.000 1.089 19 Y CB 1.761 40.243 38.460 0.037 0.000 1.241 19 Y HN 0.456 nan 8.280 nan 0.000 0.468 20 K N 1.932 122.440 120.400 0.180 0.000 2.156 20 K HA 0.854 5.174 4.320 0.000 0.000 0.271 20 K C -1.312 175.303 176.600 0.026 0.000 0.995 20 K CA -0.315 55.996 56.287 0.039 0.000 0.890 20 K CB 0.837 33.271 32.500 -0.111 0.000 1.073 20 K HN 0.828 nan 8.250 nan 0.000 0.454 21 A N 3.634 126.446 122.820 -0.015 0.000 2.593 21 A HA 0.639 4.959 4.320 0.000 0.000 0.290 21 A C -1.561 176.057 177.584 0.056 0.000 1.126 21 A CA -1.065 50.988 52.037 0.028 0.000 0.695 21 A CB 1.340 20.360 19.000 0.033 0.000 1.290 21 A HN 0.921 nan 8.150 nan 0.000 0.414 22 R N 1.090 121.661 120.500 0.118 0.000 2.744 22 R HA 0.533 4.873 4.340 0.000 0.000 0.279 22 R C -1.222 175.175 176.300 0.161 0.000 0.977 22 R CA -0.793 55.377 56.100 0.117 0.000 0.906 22 R CB 1.447 31.760 30.300 0.022 0.000 1.197 22 R HN 0.609 nan 8.270 nan 0.000 0.463 23 N N 2.221 120.978 118.700 0.096 0.000 2.430 23 N HA 0.047 4.787 4.740 0.000 0.000 0.265 23 N C -0.060 175.370 175.510 -0.133 0.000 1.100 23 N CA 0.017 52.977 53.050 -0.149 0.000 0.961 23 N CB 1.305 39.701 38.487 -0.152 0.000 1.075 23 N HN 0.681 nan 8.380 nan 0.000 0.478 24 K N 3.056 123.347 120.400 -0.181 0.000 2.217 24 K HA 0.013 4.333 4.320 0.000 0.000 0.202 24 K C 1.473 178.012 176.600 -0.101 0.000 1.051 24 K CA 0.906 57.125 56.287 -0.112 0.000 0.952 24 K CB 0.304 32.738 32.500 -0.109 0.000 0.736 24 K HN 0.521 nan 8.250 nan 0.000 0.453 25 L N 0.202 121.346 121.223 -0.131 0.000 2.162 25 L HA -0.066 4.274 4.340 0.000 0.000 0.205 25 L C 2.478 179.303 176.870 -0.074 0.000 1.086 25 L CA 1.227 56.008 54.840 -0.098 0.000 0.778 25 L CB -0.301 41.692 42.059 -0.110 0.000 0.928 25 L HN 0.257 nan 8.230 nan 0.000 0.446 26 T N -4.666 109.841 114.554 -0.078 0.000 3.014 26 T HA 0.253 4.603 4.350 0.000 0.000 0.250 26 T C 1.527 176.211 174.700 -0.027 0.000 1.060 26 T CA 0.555 62.627 62.100 -0.046 0.000 1.040 26 T CB 0.777 69.620 68.868 -0.041 0.000 0.971 26 T HN 0.394 nan 8.240 nan 0.000 0.497 27 G N 1.417 110.199 108.800 -0.029 0.000 2.199 27 G HA2 -0.281 3.679 3.960 0.000 0.000 0.254 27 G HA3 -0.281 3.679 3.960 0.000 0.000 0.254 27 G C -0.116 174.791 174.900 0.011 0.000 0.982 27 G CA 0.259 45.353 45.100 -0.011 0.000 0.632 27 G HN 0.873 nan 8.290 nan 0.000 0.529 28 E N 0.578 120.792 120.200 0.024 0.000 2.414 28 E HA 0.376 4.726 4.350 0.000 0.000 0.263 28 E C 0.205 176.858 176.600 0.088 0.000 1.000 28 E CA -0.294 56.143 56.400 0.062 0.000 0.914 28 E CB 0.636 30.384 29.700 0.080 0.000 0.948 28 E HN 0.169 nan 8.360 nan 0.000 0.444 29 V N 5.909 125.870 119.914 0.079 0.000 2.439 29 V HA 0.314 4.434 4.120 0.000 0.000 0.282 29 V C 0.249 176.419 176.094 0.127 0.000 1.039 29 V CA -0.379 61.942 62.300 0.035 0.000 0.913 29 V CB 0.941 32.716 31.823 -0.080 0.000 0.983 29 V HN 0.570 nan 8.190 nan 0.000 0.460 30 V N 1.977 121.962 119.914 0.118 0.000 3.141 30 V HA 1.023 5.143 4.120 0.000 0.000 0.312 30 V C -0.183 176.034 176.094 0.205 0.000 1.157 30 V CA -1.074 61.343 62.300 0.194 0.000 1.041 30 V CB 2.082 33.984 31.823 0.131 0.000 1.071 30 V HN 1.012 nan 8.190 nan 0.000 0.441 31 A N 2.572 125.564 122.820 0.285 0.000 2.258 31 A HA 0.808 5.128 4.320 0.000 0.000 0.316 31 A C -0.487 177.232 177.584 0.225 0.000 1.279 31 A CA -0.610 51.587 52.037 0.265 0.000 0.876 31 A CB 0.170 19.325 19.000 0.258 0.000 1.170 31 A HN 0.921 nan 8.150 nan 0.000 0.520 32 L N 2.445 123.759 121.223 0.152 0.000 2.292 32 L HA 0.446 4.786 4.340 0.000 0.000 0.284 32 L C 0.434 177.444 176.870 0.234 0.000 1.065 32 L CA -0.294 54.629 54.840 0.139 0.000 0.806 32 L CB 1.275 43.364 42.059 0.051 0.000 1.175 32 L HN 0.692 nan 8.230 nan 0.000 0.431 33 K N 4.475 125.028 120.400 0.254 0.000 2.394 33 K HA 0.288 4.608 4.320 0.000 0.000 0.260 33 K C -0.833 175.841 176.600 0.123 0.000 0.967 33 K CA -0.710 55.705 56.287 0.213 0.000 0.855 33 K CB 1.431 34.103 32.500 0.287 0.000 1.101 33 K HN 0.432 nan 8.250 nan 0.000 0.433 34 K N 6.188 126.628 120.400 0.067 0.000 2.211 34 K HA 0.311 4.631 4.320 0.000 0.000 0.275 34 K C -1.025 175.516 176.600 -0.099 0.000 1.024 34 K CA -0.463 55.733 56.287 -0.152 0.000 0.887 34 K CB 0.683 33.105 32.500 -0.130 0.000 1.084 34 K HN 0.575 nan 8.250 nan 0.000 0.463 35 I N 4.973 125.439 120.570 -0.173 0.000 2.410 35 I HA 0.310 4.480 4.170 0.000 0.000 0.286 35 I C -0.074 175.986 176.117 -0.096 0.000 1.009 35 I CA -0.884 60.370 61.300 -0.077 0.000 1.111 35 I CB 1.747 39.689 38.000 -0.096 0.000 1.262 35 I HN 0.499 nan 8.210 nan 0.000 0.443 36 R N 5.442 125.935 120.500 -0.012 0.000 2.442 36 R HA 0.306 4.646 4.340 0.000 0.000 0.291 36 R C 0.652 176.961 176.300 0.014 0.000 1.069 36 R CA -0.105 55.991 56.100 -0.007 0.000 1.022 36 R CB 0.987 31.304 30.300 0.028 0.000 0.976 36 R HN 0.660 nan 8.270 nan 0.000 0.443 37 L N 1.420 122.640 121.223 -0.006 0.000 2.185 37 L HA -0.000 4.340 4.340 0.000 0.000 0.198 37 L C 0.688 177.573 176.870 0.024 0.000 1.079 37 L CA 0.273 55.117 54.840 0.007 0.000 0.780 37 L CB -0.132 41.927 42.059 0.001 0.000 0.955 37 L HN 0.712 nan 8.230 nan 0.000 0.462 38 D N -1.343 119.068 120.400 0.019 0.000 3.955 38 D HA -0.191 4.449 4.640 0.000 0.000 0.201 38 D C 0.217 176.529 176.300 0.020 0.000 1.010 38 D CA 1.840 55.853 54.000 0.021 0.000 2.311 38 D CB -0.675 40.142 40.800 0.028 0.000 1.173 38 D HN 0.412 nan 8.370 nan 0.000 0.455 39 T N -0.642 113.925 114.554 0.022 0.000 0.541 39 T HA -0.022 4.328 4.350 0.000 0.000 0.774 39 T C 0.701 175.412 174.700 0.019 0.000 0.992 39 T CA 1.641 63.753 62.100 0.020 0.000 4.077 39 T CB -0.712 68.167 68.868 0.019 0.000 2.303 39 T HN 0.595 nan 8.240 nan 0.000 0.398 40 E N -2.065 118.145 120.200 0.017 0.000 4.250 40 E HA -0.267 4.083 4.350 0.000 0.000 0.325 40 E C 0.999 177.609 176.600 0.017 0.000 0.640 40 E CA 2.436 58.845 56.400 0.015 0.000 1.343 40 E CB -2.107 27.602 29.700 0.015 0.000 1.759 40 E HN 0.897 nan 8.360 nan 0.000 0.401 41 T N -1.554 113.011 114.554 0.020 0.000 2.709 41 T HA 0.280 4.630 4.350 0.000 0.000 0.174 41 T C 0.778 175.492 174.700 0.024 0.000 0.774 41 T CA -0.044 62.070 62.100 0.022 0.000 1.309 41 T CB 0.071 68.956 68.868 0.027 0.000 2.586 41 T HN -0.085 nan 8.240 nan 0.000 0.401 42 E N 0.492 120.710 120.200 0.030 0.000 2.601 42 E HA 0.403 4.753 4.350 0.000 0.000 0.219 42 E C 1.041 177.657 176.600 0.027 0.000 0.964 42 E CA 0.461 56.879 56.400 0.031 0.000 1.050 42 E CB 0.554 30.279 29.700 0.043 0.000 1.068 42 E HN 0.775 nan 8.360 nan 0.000 0.496 43 G N 0.873 109.688 108.800 0.025 0.000 2.527 43 G HA2 -0.326 3.634 3.960 0.000 0.000 0.268 43 G HA3 -0.326 3.634 3.960 0.000 0.000 0.268 43 G C -0.020 174.885 174.900 0.009 0.000 1.175 43 G CA -0.080 45.031 45.100 0.017 0.000 0.962 43 G HN 0.093 nan 8.290 nan 0.000 0.560 44 V N 4.263 124.174 119.914 -0.004 0.000 2.488 44 V HA 0.453 4.573 4.120 0.000 0.000 0.277 44 V C -1.059 174.999 176.094 -0.059 0.000 1.046 44 V CA -0.400 61.880 62.300 -0.033 0.000 0.986 44 V CB 1.068 32.877 31.823 -0.024 0.000 0.989 44 V HN 0.720 nan 8.190 nan 0.000 0.475 45 P HA 0.155 nan 4.420 nan 0.000 0.275 45 P C 0.835 178.040 177.300 -0.159 0.000 1.227 45 P CA -0.229 62.767 63.100 -0.173 0.000 0.781 45 P CB 1.126 32.544 31.700 -0.470 0.000 0.906 46 S N 1.393 117.042 115.700 -0.085 0.000 2.399 46 S HA -0.187 4.283 4.470 0.000 0.000 0.231 46 S C 1.741 176.298 174.600 -0.072 0.000 1.022 46 S CA 1.890 60.059 58.200 -0.051 0.000 0.983 46 S CB -1.916 61.279 63.200 -0.009 0.000 0.803 46 S HN 0.655 nan 8.310 nan 0.000 0.480 47 T N 0.730 115.215 114.554 -0.116 0.000 2.788 47 T HA 0.080 4.430 4.350 0.000 0.000 0.268 47 T C 1.968 176.602 174.700 -0.110 0.000 1.044 47 T CA 1.157 63.198 62.100 -0.097 0.000 1.139 47 T CB -0.815 67.988 68.868 -0.109 0.000 0.867 47 T HN 0.575 nan 8.240 nan 0.000 0.454 48 A N 1.124 123.832 122.820 -0.186 0.000 1.930 48 A HA 0.272 4.592 4.320 0.000 0.000 0.215 48 A C 2.341 179.884 177.584 -0.068 0.000 1.176 48 A CA 0.741 52.701 52.037 -0.128 0.000 0.632 48 A CB -0.688 18.201 19.000 -0.185 0.000 0.819 48 A HN 0.545 nan 8.150 nan 0.000 0.445 49 I N -0.690 119.841 120.570 -0.065 0.000 2.226 49 I HA -0.271 3.899 4.170 0.000 0.000 0.245 49 I C 2.778 178.887 176.117 -0.014 0.000 1.100 49 I CA 1.319 62.600 61.300 -0.032 0.000 1.374 49 I CB -0.269 37.717 38.000 -0.024 0.000 1.057 49 I HN 0.269 nan 8.210 nan 0.000 0.413 50 R N 0.299 120.792 120.500 -0.011 0.000 2.066 50 R HA -0.199 4.141 4.340 0.000 0.000 0.232 50 R C 2.261 178.582 176.300 0.035 0.000 1.131 50 R CA 1.594 57.701 56.100 0.011 0.000 0.955 50 R CB -0.328 29.979 30.300 0.013 0.000 0.851 50 R HN 0.396 nan 8.270 nan 0.000 0.432 51 E N 0.914 121.139 120.200 0.042 0.000 2.049 51 E HA -0.221 4.129 4.350 0.000 0.000 0.198 51 E C 1.893 178.530 176.600 0.062 0.000 1.007 51 E CA 1.502 57.959 56.400 0.096 0.000 0.809 51 E CB -0.053 29.713 29.700 0.109 0.000 0.749 51 E HN 0.263 nan 8.360 nan 0.000 0.450 52 I N 0.762 121.343 120.570 0.017 0.000 2.233 52 I HA -0.246 3.924 4.170 0.000 0.000 0.243 52 I C 2.697 178.800 176.117 -0.024 0.000 1.093 52 I CA 1.188 62.476 61.300 -0.021 0.000 1.380 52 I CB -0.311 37.666 38.000 -0.038 0.000 1.067 52 I HN 0.217 nan 8.210 nan 0.000 0.413 53 S N 1.482 117.177 115.700 -0.009 0.000 2.356 53 S HA -0.143 4.327 4.470 0.000 0.000 0.223 53 S C 2.000 176.593 174.600 -0.012 0.000 1.032 53 S CA 1.030 59.225 58.200 -0.008 0.000 1.005 53 S CB -0.990 62.210 63.200 -0.000 0.000 0.867 53 S HN 0.383 nan 8.310 nan 0.000 0.449 54 L N 0.123 121.346 121.223 -0.000 0.000 2.141 54 L HA 0.018 4.358 4.340 0.000 0.000 0.209 54 L C 2.514 179.329 176.870 -0.092 0.000 1.094 54 L CA 0.500 55.337 54.840 -0.005 0.000 0.763 54 L CB -0.567 41.530 42.059 0.063 0.000 0.908 54 L HN 0.274 nan 8.230 nan 0.000 0.437 55 L N 0.119 121.266 121.223 -0.127 0.000 2.141 55 L HA -0.147 4.193 4.340 0.000 0.000 0.209 55 L C 2.371 179.155 176.870 -0.143 0.000 1.094 55 L CA 1.634 56.337 54.840 -0.228 0.000 0.763 55 L CB -0.705 41.261 42.059 -0.155 0.000 0.908 55 L HN 0.159 nan 8.230 nan 0.000 0.437 56 K N -0.554 119.796 120.400 -0.084 0.000 2.362 56 K HA -0.107 4.213 4.320 0.000 0.000 0.200 56 K C 0.933 177.516 176.600 -0.029 0.000 1.046 56 K CA 0.799 57.053 56.287 -0.055 0.000 0.952 56 K CB 0.062 32.541 32.500 -0.035 0.000 0.753 56 K HN 0.396 nan 8.250 nan 0.000 0.466 57 E N 0.441 120.628 120.200 -0.022 0.000 2.496 57 E HA 0.133 4.483 4.350 0.000 0.000 0.200 57 E C -0.655 175.962 176.600 0.029 0.000 1.016 57 E CA -0.067 56.349 56.400 0.028 0.000 0.962 57 E CB 0.468 30.198 29.700 0.051 0.000 1.071 57 E HN 0.108 nan 8.360 nan 0.000 0.457 58 L N 1.526 122.730 121.223 -0.032 0.000 2.495 58 L HA 0.340 4.680 4.340 0.000 0.000 0.248 58 L C -0.512 176.295 176.870 -0.104 0.000 1.229 58 L CA -0.597 54.229 54.840 -0.023 0.000 0.942 58 L CB 0.647 42.599 42.059 -0.178 0.000 1.242 58 L HN -0.063 nan 8.230 nan 0.000 0.484 59 N N 1.715 120.367 118.700 -0.078 0.000 2.558 59 N HA 0.294 5.034 4.740 0.000 0.000 0.233 59 N C -1.019 174.263 175.510 -0.380 0.000 1.038 59 N CA -0.144 52.808 53.050 -0.163 0.000 0.934 59 N CB 0.318 38.764 38.487 -0.067 0.000 1.175 59 N HN 0.449 nan 8.380 nan 0.000 0.512 60 H N 1.796 120.542 119.070 -0.541 0.000 2.974 60 H HA 0.356 4.912 4.556 0.000 0.000 0.366 60 H C -2.091 173.023 175.328 -0.356 0.000 1.155 60 H CA -1.589 54.066 56.048 -0.655 0.000 1.186 60 H CB 1.877 30.986 29.762 -1.088 0.000 1.799 60 H HN 0.261 nan 8.280 nan 0.000 0.541 61 P HA -0.130 nan 4.420 nan 0.000 0.217 61 P C -0.183 177.041 177.300 -0.127 0.000 1.148 61 P CA 1.593 64.478 63.100 -0.359 0.000 0.834 61 P CB 0.172 31.609 31.700 -0.439 0.000 0.783 62 N N -1.456 117.315 118.700 0.119 0.000 2.279 62 N HA 0.223 4.963 4.740 0.000 0.000 0.226 62 N C -0.191 175.355 175.510 0.059 0.000 1.126 62 N CA -0.130 52.982 53.050 0.104 0.000 0.846 62 N CB 0.171 38.730 38.487 0.121 0.000 1.050 62 N HN 0.135 nan 8.380 nan 0.000 0.502 63 I N 0.780 121.374 120.570 0.040 0.000 2.498 63 I HA 0.249 4.419 4.170 0.000 0.000 0.290 63 I C -0.027 176.098 176.117 0.014 0.000 1.032 63 I CA -1.112 60.208 61.300 0.033 0.000 1.073 63 I CB 2.131 40.101 38.000 -0.050 0.000 1.251 63 I HN -0.231 nan 8.210 nan 0.000 0.426 64 V N 5.426 125.385 119.914 0.075 0.000 2.901 64 V HA -0.044 4.076 4.120 0.000 0.000 0.307 64 V C 0.413 176.564 176.094 0.095 0.000 1.084 64 V CA 0.065 62.417 62.300 0.087 0.000 1.184 64 V CB 0.529 32.423 31.823 0.119 0.000 0.941 64 V HN 0.656 nan 8.190 nan 0.000 0.493 65 K N 3.356 123.824 120.400 0.114 0.000 2.240 65 K HA 0.452 4.772 4.320 0.000 0.000 0.271 65 K C -0.893 175.753 176.600 0.077 0.000 1.018 65 K CA -0.846 55.475 56.287 0.057 0.000 0.874 65 K CB 1.136 33.645 32.500 0.014 0.000 1.098 65 K HN 0.508 nan 8.250 nan 0.000 0.458 66 L N 6.464 127.645 121.223 -0.070 0.000 2.369 66 L HA 0.146 4.486 4.340 0.000 0.000 0.279 66 L C 0.200 176.952 176.870 -0.197 0.000 1.108 66 L CA 0.466 55.107 54.840 -0.333 0.000 0.852 66 L CB 0.480 42.316 42.059 -0.372 0.000 1.169 66 L HN 0.852 nan 8.230 nan 0.000 0.452 67 L N 2.915 124.031 121.223 -0.179 0.000 2.253 67 L HA 0.310 4.650 4.340 0.000 0.000 0.205 67 L C 0.169 177.002 176.870 -0.061 0.000 1.078 67 L CA 0.319 55.116 54.840 -0.072 0.000 0.805 67 L CB 0.009 42.067 42.059 -0.001 0.000 0.963 67 L HN 0.627 nan 8.230 nan 0.000 0.459 68 D N -1.738 118.601 120.400 -0.102 0.000 2.623 68 D HA 0.386 5.026 4.640 0.000 0.000 0.241 68 D C -1.488 174.752 176.300 -0.100 0.000 1.241 68 D CA -0.208 53.761 54.000 -0.051 0.000 0.788 68 D CB 2.990 43.808 40.800 0.030 0.000 1.413 68 D HN -0.361 nan 8.370 nan 0.000 0.429 69 V N 2.666 122.549 119.914 -0.052 0.000 2.443 69 V HA 0.478 4.598 4.120 0.000 0.000 0.293 69 V C 0.008 176.075 176.094 -0.046 0.000 1.021 69 V CA -0.606 61.637 62.300 -0.095 0.000 0.848 69 V CB 1.413 33.169 31.823 -0.112 0.000 0.998 69 V HN 0.427 nan 8.190 nan 0.000 0.424 70 I N 4.526 125.076 120.570 -0.034 0.000 2.336 70 I HA 0.461 4.631 4.170 0.000 0.000 0.292 70 I C -0.221 175.898 176.117 0.004 0.000 0.991 70 I CA -0.434 60.904 61.300 0.065 0.000 1.227 70 I CB 1.242 39.313 38.000 0.119 0.000 1.366 70 I HN 0.629 nan 8.210 nan 0.000 0.466 71 H N 3.051 122.174 119.070 0.088 0.000 2.502 71 H HA 0.673 5.229 4.556 0.000 0.000 0.338 71 H C 0.064 175.443 175.328 0.085 0.000 1.155 71 H CA -0.299 55.790 56.048 0.069 0.000 1.237 71 H CB 1.722 31.506 29.762 0.036 0.000 1.534 71 H HN 0.632 nan 8.280 nan 0.000 0.523 72 T N -2.180 112.484 114.554 0.183 0.000 2.792 72 T HA 0.168 4.518 4.350 0.000 0.000 0.303 72 T C 0.754 175.517 174.700 0.105 0.000 1.310 72 T CA -0.844 61.337 62.100 0.135 0.000 1.007 72 T CB 1.246 70.193 68.868 0.132 0.000 1.335 72 T HN 0.748 nan 8.240 nan 0.000 0.504 73 E N 0.947 121.193 120.200 0.076 0.000 2.268 73 E HA -0.102 4.248 4.350 0.000 0.000 0.195 73 E C 1.065 177.691 176.600 0.043 0.000 0.995 73 E CA 1.515 57.948 56.400 0.056 0.000 0.836 73 E CB -0.452 29.273 29.700 0.042 0.000 0.763 73 E HN 0.701 nan 8.360 nan 0.000 0.491 74 N N -0.770 117.952 118.700 0.037 0.000 2.210 74 N HA 0.178 4.918 4.740 0.000 0.000 0.203 74 N C -0.620 174.884 175.510 -0.011 0.000 1.175 74 N CA -0.106 52.955 53.050 0.018 0.000 0.894 74 N CB 0.812 39.312 38.487 0.021 0.000 1.041 74 N HN -0.123 nan 8.380 nan 0.000 0.506 75 K N 0.421 120.807 120.400 -0.024 0.000 2.469 75 K HA 0.478 4.798 4.320 0.000 0.000 0.254 75 K C -1.964 174.542 176.600 -0.157 0.000 0.939 75 K CA -0.717 55.495 56.287 -0.125 0.000 0.812 75 K CB 2.064 34.453 32.500 -0.187 0.000 1.301 75 K HN -0.203 nan 8.250 nan 0.000 0.433 76 L N 3.243 124.309 121.223 -0.260 0.000 2.333 76 L HA 0.457 4.797 4.340 0.000 0.000 0.280 76 L C -1.595 175.048 176.870 -0.378 0.000 1.004 76 L CA -0.333 54.347 54.840 -0.266 0.000 0.820 76 L CB 0.967 42.894 42.059 -0.221 0.000 1.247 76 L HN 0.542 nan 8.230 nan 0.000 0.416 77 Y N 4.875 125.105 120.300 -0.117 0.000 2.331 77 Y HA 0.516 5.066 4.550 0.000 0.000 0.338 77 Y C -0.234 175.585 175.900 -0.135 0.000 0.976 77 Y CA -0.517 57.525 58.100 -0.097 0.000 1.137 77 Y CB 1.244 39.647 38.460 -0.096 0.000 1.172 77 Y HN 0.321 nan 8.280 nan 0.000 0.478 78 L N 4.808 126.046 121.223 0.025 0.000 2.275 78 L HA 0.547 4.887 4.340 0.000 0.000 0.288 78 L C -0.734 176.084 176.870 -0.088 0.000 1.046 78 L CA -1.040 53.743 54.840 -0.096 0.000 0.805 78 L CB 1.081 43.100 42.059 -0.066 0.000 1.193 78 L HN 0.308 nan 8.230 nan 0.000 0.426 79 V N 3.923 123.699 119.914 -0.230 0.000 2.334 79 V HA 0.401 4.521 4.120 0.000 0.000 0.281 79 V C -0.280 175.700 176.094 -0.190 0.000 1.016 79 V CA -0.352 61.849 62.300 -0.165 0.000 0.832 79 V CB 0.916 32.637 31.823 -0.170 0.000 0.999 79 V HN 0.403 nan 8.190 nan 0.000 0.439 80 F N 2.207 122.159 119.950 0.004 0.000 2.483 80 F HA 0.497 5.024 4.527 0.000 0.000 0.329 80 F C 0.925 176.762 175.800 0.061 0.000 1.064 80 F CA -0.938 57.080 58.000 0.029 0.000 0.986 80 F CB 1.314 40.335 39.000 0.035 0.000 1.218 80 F HN 0.606 nan 8.300 nan 0.000 0.484 81 E N 0.895 121.255 120.200 0.266 0.000 2.398 81 E HA 0.088 4.438 4.350 0.000 0.000 0.263 81 E C -1.195 175.543 176.600 0.230 0.000 1.046 81 E CA -0.420 56.101 56.400 0.203 0.000 0.908 81 E CB 0.715 30.492 29.700 0.128 0.000 0.963 81 E HN 0.439 nan 8.360 nan 0.000 0.431 82 F N 2.933 122.932 119.950 0.082 0.000 2.410 82 F HA 0.369 4.896 4.527 0.000 0.000 0.348 82 F C -1.186 174.642 175.800 0.047 0.000 1.106 82 F CA -0.804 57.232 58.000 0.061 0.000 1.163 82 F CB 0.553 39.590 39.000 0.062 0.000 1.129 82 F HN 0.375 nan 8.300 nan 0.000 0.516 83 L N 6.922 127.673 121.223 -0.787 0.000 2.349 83 L HA 0.267 4.607 4.340 0.000 0.000 0.278 83 L C 0.970 177.283 176.870 -0.929 0.000 0.996 83 L CA -0.707 53.748 54.840 -0.641 0.000 0.825 83 L CB 1.412 43.275 42.059 -0.326 0.000 1.243 83 L HN 0.769 nan 8.230 nan 0.000 0.412 84 H N 2.580 121.236 119.070 -0.691 0.000 2.203 84 H HA -0.278 4.278 4.556 0.000 0.000 0.252 84 H C 0.301 175.474 175.328 -0.259 0.000 1.130 84 H CA 2.740 58.581 56.048 -0.345 0.000 1.320 84 H CB 0.231 29.914 29.762 -0.132 0.000 1.594 84 H HN 0.698 nan 8.280 nan 0.000 0.653 85 Q N -0.705 118.932 119.800 -0.273 0.000 2.737 85 Q HA 0.303 4.643 4.340 0.000 0.000 0.307 85 Q C -1.523 174.397 176.000 -0.133 0.000 0.905 85 Q CA -0.571 55.098 55.803 -0.224 0.000 0.753 85 Q CB 1.617 30.247 28.738 -0.180 0.000 1.463 85 Q HN 0.417 nan 8.270 nan 0.000 0.455 86 D N -0.183 120.164 120.400 -0.089 0.000 2.277 86 D HA 0.227 4.867 4.640 0.000 0.000 0.250 86 D C 0.523 176.827 176.300 0.007 0.000 1.032 86 D CA -0.829 53.129 54.000 -0.071 0.000 0.947 86 D CB 1.128 41.883 40.800 -0.075 0.000 1.159 86 D HN 0.493 nan 8.370 nan 0.000 0.460 87 L N 0.621 121.839 121.223 -0.009 0.000 2.131 87 L HA -0.097 4.243 4.340 0.000 0.000 0.210 87 L C 2.024 178.983 176.870 0.149 0.000 1.092 87 L CA 1.721 56.611 54.840 0.084 0.000 0.759 87 L CB -0.710 41.360 42.059 0.018 0.000 0.903 87 L HN 0.603 nan 8.230 nan 0.000 0.435 88 K N -0.084 120.362 120.400 0.076 0.000 2.097 88 K HA -0.217 4.103 4.320 0.000 0.000 0.206 88 K C 2.044 178.700 176.600 0.093 0.000 1.049 88 K CA 1.589 57.925 56.287 0.081 0.000 0.933 88 K CB -0.006 32.523 32.500 0.048 0.000 0.717 88 K HN 0.402 nan 8.250 nan 0.000 0.442 89 K N -0.573 119.884 120.400 0.096 0.000 2.155 89 K HA -0.112 4.208 4.320 0.000 0.000 0.203 89 K C 2.003 178.697 176.600 0.157 0.000 1.052 89 K CA 1.041 57.386 56.287 0.097 0.000 0.948 89 K CB -0.180 32.361 32.500 0.069 0.000 0.728 89 K HN 0.096 nan 8.250 nan 0.000 0.448 90 F N 1.555 121.540 119.950 0.059 0.000 2.163 90 F HA -0.045 4.482 4.527 0.000 0.000 0.297 90 F C 1.979 177.835 175.800 0.093 0.000 1.094 90 F CA 1.211 59.269 58.000 0.096 0.000 1.290 90 F CB -0.061 39.016 39.000 0.129 0.000 1.017 90 F HN -0.122 nan 8.300 nan 0.000 0.483 91 M N 0.057 119.666 119.600 0.014 0.000 2.086 91 M HA -0.219 4.261 4.480 0.000 0.000 0.261 91 M C 1.816 178.058 176.300 -0.097 0.000 1.067 91 M CA 1.819 57.067 55.300 -0.088 0.000 1.116 91 M CB -0.665 31.962 32.600 0.045 0.000 1.348 91 M HN 0.046 nan 8.290 nan 0.000 0.407 92 D N 0.756 121.143 120.400 -0.022 0.000 2.104 92 D HA -0.123 4.517 4.640 0.000 0.000 0.194 92 D C 1.932 178.204 176.300 -0.048 0.000 0.994 92 D CA 1.783 55.774 54.000 -0.015 0.000 0.830 92 D CB -0.270 40.542 40.800 0.020 0.000 0.959 92 D HN 0.349 nan 8.370 nan 0.000 0.452 93 A N 0.010 122.799 122.820 -0.052 0.000 2.125 93 A HA -0.072 4.248 4.320 0.000 0.000 0.219 93 A C 2.065 179.570 177.584 -0.131 0.000 1.156 93 A CA 1.212 53.221 52.037 -0.047 0.000 0.671 93 A CB -0.054 18.965 19.000 0.031 0.000 0.794 93 A HN 0.110 nan 8.150 nan 0.000 0.459 94 S N -1.181 114.376 115.700 -0.238 0.000 2.568 94 S HA 0.431 4.901 4.470 0.000 0.000 0.232 94 S C 1.777 176.280 174.600 -0.162 0.000 0.975 94 S CA 0.275 58.312 58.200 -0.272 0.000 0.949 94 S CB 0.247 63.141 63.200 -0.510 0.000 0.829 94 S HN 0.724 nan 8.310 nan 0.000 0.479 95 A N 2.174 124.929 122.820 -0.108 0.000 1.884 95 A HA -0.151 4.169 4.320 0.000 0.000 0.219 95 A C 1.854 179.398 177.584 -0.067 0.000 1.197 95 A CA 1.573 53.567 52.037 -0.072 0.000 0.637 95 A CB -0.665 18.308 19.000 -0.045 0.000 0.827 95 A HN 0.499 nan 8.150 nan 0.000 0.450 96 L N -1.126 120.058 121.223 -0.065 0.000 2.004 96 L HA -0.096 4.244 4.340 0.000 0.000 0.205 96 L C 3.014 179.841 176.870 -0.072 0.000 1.089 96 L CA 1.748 56.553 54.840 -0.059 0.000 0.756 96 L CB -1.555 40.475 42.059 -0.048 0.000 0.900 96 L HN 0.593 nan 8.230 nan 0.000 0.440 97 T N -1.481 113.019 114.554 -0.089 0.000 2.848 97 T HA -0.002 4.348 4.350 0.000 0.000 0.269 97 T C 1.134 175.774 174.700 -0.099 0.000 1.081 97 T CA 0.633 62.670 62.100 -0.105 0.000 1.125 97 T CB -0.993 67.783 68.868 -0.152 0.000 0.848 97 T HN 0.667 nan 8.240 nan 0.000 0.503 98 G N 0.823 109.560 108.800 -0.104 0.000 2.888 98 G HA2 -0.116 3.844 3.960 0.000 0.000 0.441 98 G HA3 -0.116 3.844 3.960 0.000 0.000 0.441 98 G C -0.591 174.251 174.900 -0.096 0.000 1.461 98 G CA -0.309 44.736 45.100 -0.091 0.000 0.897 98 G HN 0.782 nan 8.290 nan 0.000 0.547 99 I N 1.536 122.073 120.570 -0.055 0.000 2.389 99 I HA 0.327 4.497 4.170 0.000 0.000 0.288 99 I C -1.971 174.161 176.117 0.024 0.000 0.999 99 I CA -2.021 59.278 61.300 -0.002 0.000 1.129 99 I CB 2.106 40.138 38.000 0.053 0.000 1.288 99 I HN 0.250 nan 8.210 nan 0.000 0.444 100 P HA -0.034 nan 4.420 nan 0.000 0.264 100 P C 0.608 177.927 177.300 0.031 0.000 1.183 100 P CA -0.249 62.863 63.100 0.020 0.000 0.763 100 P CB 0.719 32.428 31.700 0.015 0.000 0.807 101 L N 6.856 128.103 121.223 0.039 0.000 2.131 101 L HA -0.051 4.289 4.340 0.000 0.000 0.210 101 L C -1.004 175.891 176.870 0.041 0.000 1.092 101 L CA 2.133 57.017 54.840 0.073 0.000 0.759 101 L CB -1.724 40.385 42.059 0.082 0.000 0.903 101 L HN 0.363 nan 8.230 nan 0.000 0.435 102 P HA -0.123 nan 4.420 nan 0.000 0.223 102 P C 1.721 178.980 177.300 -0.069 0.000 1.151 102 P CA 0.850 63.921 63.100 -0.048 0.000 0.787 102 P CB 0.045 31.716 31.700 -0.048 0.000 0.788 103 L N -0.656 120.515 121.223 -0.086 0.000 2.068 103 L HA -0.012 4.328 4.340 0.000 0.000 0.204 103 L C 2.155 178.881 176.870 -0.240 0.000 1.076 103 L CA 1.451 56.143 54.840 -0.247 0.000 0.753 103 L CB -1.230 40.673 42.059 -0.260 0.000 0.910 103 L HN -0.157 nan 8.230 nan 0.000 0.439 104 I N -0.087 120.473 120.570 -0.017 0.000 2.145 104 I HA -0.411 3.759 4.170 0.000 0.000 0.244 104 I C 2.556 178.813 176.117 0.235 0.000 1.075 104 I CA 2.051 63.458 61.300 0.177 0.000 1.332 104 I CB -0.572 37.595 38.000 0.277 0.000 1.033 104 I HN 0.343 nan 8.210 nan 0.000 0.410 105 K N 0.535 121.035 120.400 0.166 0.000 2.097 105 K HA -0.180 4.140 4.320 0.000 0.000 0.205 105 K C 2.350 179.086 176.600 0.227 0.000 1.050 105 K CA 1.655 58.032 56.287 0.150 0.000 0.938 105 K CB -0.050 32.285 32.500 -0.276 0.000 0.718 105 K HN 0.178 nan 8.250 nan 0.000 0.442 106 S N -0.353 115.414 115.700 0.111 0.000 2.355 106 S HA -0.139 4.331 4.470 0.000 0.000 0.222 106 S C 1.893 176.671 174.600 0.296 0.000 1.031 106 S CA 0.816 59.106 58.200 0.151 0.000 0.993 106 S CB -0.378 62.839 63.200 0.028 0.000 0.859 106 S HN 0.390 nan 8.310 nan 0.000 0.453 107 Y N 1.250 121.625 120.300 0.125 0.000 2.165 107 Y HA -0.026 4.524 4.550 0.000 0.000 0.286 107 Y C 2.356 178.315 175.900 0.099 0.000 1.155 107 Y CA 0.619 58.774 58.100 0.092 0.000 1.164 107 Y CB -1.309 37.208 38.460 0.094 0.000 0.978 107 Y HN 0.306 nan 8.280 nan 0.000 0.513 108 L N -0.824 120.590 121.223 0.318 0.000 2.083 108 L HA -0.209 4.131 4.340 0.000 0.000 0.209 108 L C 2.202 179.181 176.870 0.182 0.000 1.083 108 L CA 1.478 56.445 54.840 0.211 0.000 0.752 108 L CB -1.173 40.974 42.059 0.147 0.000 0.899 108 L HN 0.122 nan 8.230 nan 0.000 0.433 109 F N 0.215 120.148 119.950 -0.028 0.000 2.084 109 F HA -0.205 4.322 4.527 0.000 0.000 0.296 109 F C 2.522 178.185 175.800 -0.228 0.000 1.111 109 F CA 1.872 59.585 58.000 -0.479 0.000 1.224 109 F CB -0.490 38.220 39.000 -0.483 0.000 0.991 109 F HN 0.188 nan 8.300 nan 0.000 0.471 110 Q N 0.128 119.914 119.800 -0.023 0.000 2.096 110 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 110 Q C 2.337 178.261 176.000 -0.128 0.000 0.982 110 Q CA 2.053 57.795 55.803 -0.102 0.000 0.850 110 Q CB -0.399 28.354 28.738 0.024 0.000 0.901 110 Q HN 0.472 nan 8.270 nan 0.000 0.422 111 L N 0.036 121.212 121.223 -0.079 0.000 2.093 111 L HA -0.171 4.169 4.340 0.000 0.000 0.208 111 L C 2.203 178.996 176.870 -0.129 0.000 1.085 111 L CA 0.709 55.492 54.840 -0.094 0.000 0.755 111 L CB -0.241 41.785 42.059 -0.055 0.000 0.904 111 L HN 0.258 nan 8.230 nan 0.000 0.435 112 L N -0.882 120.251 121.223 -0.149 0.000 2.141 112 L HA -0.195 4.145 4.340 0.000 0.000 0.209 112 L C 2.676 179.420 176.870 -0.211 0.000 1.094 112 L CA 1.042 55.792 54.840 -0.151 0.000 0.763 112 L CB -0.305 41.662 42.059 -0.152 0.000 0.908 112 L HN 0.344 nan 8.230 nan 0.000 0.437 113 Q N -0.513 119.108 119.800 -0.299 0.000 2.016 113 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 113 Q C 2.307 178.093 176.000 -0.357 0.000 0.978 113 Q CA 1.498 57.127 55.803 -0.289 0.000 0.833 113 Q CB -0.434 28.148 28.738 -0.260 0.000 0.895 113 Q HN 0.590 nan 8.270 nan 0.000 0.427 114 G N 1.274 109.868 108.800 -0.343 0.000 2.446 114 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 114 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 114 G C 1.386 176.142 174.900 -0.240 0.000 1.168 114 G CA 0.741 45.605 45.100 -0.394 0.000 0.771 114 G HN 0.219 nan 8.290 nan 0.000 0.551 115 L N 1.282 122.380 121.223 -0.207 0.000 2.083 115 L HA 0.173 4.513 4.340 0.000 0.000 0.209 115 L C 3.062 179.742 176.870 -0.316 0.000 1.083 115 L CA 2.020 56.693 54.840 -0.278 0.000 0.752 115 L CB -0.644 41.269 42.059 -0.242 0.000 0.899 115 L HN 0.246 nan 8.230 nan 0.000 0.433 116 A N -1.469 121.267 122.820 -0.141 0.000 1.969 116 A HA -0.221 4.099 4.320 0.000 0.000 0.218 116 A C 2.241 179.848 177.584 0.039 0.000 1.169 116 A CA 1.518 53.549 52.037 -0.009 0.000 0.635 116 A CB -1.009 17.997 19.000 0.009 0.000 0.810 116 A HN 0.491 nan 8.150 nan 0.000 0.445 117 F N 0.235 120.085 119.950 -0.166 0.000 2.102 117 F HA -0.232 4.295 4.527 0.000 0.000 0.298 117 F C 2.534 178.307 175.800 -0.046 0.000 1.105 117 F CA 1.717 59.638 58.000 -0.132 0.000 1.239 117 F CB -0.505 38.247 39.000 -0.413 0.000 0.991 117 F HN 0.307 nan 8.300 nan 0.000 0.474 118 C N 0.126 119.493 119.300 0.111 0.000 2.393 118 C HA -0.254 4.206 4.460 0.000 0.000 0.276 118 C C 2.759 177.899 174.990 0.250 0.000 1.215 118 C CA 1.483 60.592 59.018 0.152 0.000 1.743 118 C CB -1.522 26.291 27.740 0.122 0.000 2.044 118 C HN 0.520 nan 8.230 nan 0.000 0.464 119 H N -0.124 119.075 119.070 0.215 0.000 2.428 119 H HA 0.004 4.560 4.556 0.000 0.000 0.296 119 H C 2.445 177.884 175.328 0.186 0.000 1.062 119 H CA 1.343 57.570 56.048 0.299 0.000 1.350 119 H CB -0.712 29.200 29.762 0.250 0.000 1.403 119 H HN 0.373 nan 8.280 nan 0.000 0.533 120 S N 0.064 115.884 115.700 0.201 0.000 2.547 120 S HA -0.090 4.380 4.470 0.000 0.000 0.235 120 S C 0.661 175.197 174.600 -0.107 0.000 0.980 120 S CA 0.658 58.877 58.200 0.033 0.000 0.941 120 S CB -0.125 63.059 63.200 -0.027 0.000 0.763 120 S HN 0.527 nan 8.310 nan 0.000 0.532 121 H N 0.371 119.335 119.070 -0.177 0.000 2.512 121 H HA 0.257 4.813 4.556 0.000 0.000 0.276 121 H C 0.371 175.579 175.328 -0.201 0.000 1.126 121 H CA -0.267 55.649 56.048 -0.219 0.000 1.060 121 H CB 0.134 29.738 29.762 -0.262 0.000 1.646 121 H HN 0.247 nan 8.280 nan 0.000 0.571 122 R N -1.559 118.801 120.500 -0.233 0.000 3.516 122 R HA -0.141 4.199 4.340 0.000 0.000 0.271 122 R C -1.643 174.402 176.300 -0.425 0.000 1.098 122 R CA 0.592 56.192 56.100 -0.833 0.000 0.732 122 R CB -3.193 26.647 30.300 -0.767 0.000 1.152 122 R HN 0.103 nan 8.270 nan 0.000 0.455 123 V N 1.601 121.637 119.914 0.203 0.000 2.443 123 V HA 0.401 4.521 4.120 0.000 0.000 0.293 123 V C 0.418 176.885 176.094 0.621 0.000 1.021 123 V CA -0.824 61.702 62.300 0.377 0.000 0.848 123 V CB 1.707 33.708 31.823 0.296 0.000 0.998 123 V HN 0.313 nan 8.190 nan 0.000 0.424 124 L N 4.608 126.172 121.223 0.568 0.000 2.319 124 L HA 0.378 4.718 4.340 0.000 0.000 0.280 124 L C 1.557 178.610 176.870 0.306 0.000 1.099 124 L CA -0.400 54.686 54.840 0.409 0.000 0.828 124 L CB 0.648 42.842 42.059 0.225 0.000 1.150 124 L HN 0.754 nan 8.230 nan 0.000 0.442 125 H N 5.011 124.195 119.070 0.191 0.000 2.284 125 H HA -0.005 4.551 4.556 0.000 0.000 0.304 125 H C 0.852 176.154 175.328 -0.044 0.000 1.069 125 H CA 1.500 57.526 56.048 -0.036 0.000 1.327 125 H CB 0.506 30.163 29.762 -0.175 0.000 1.387 125 H HN 0.623 nan 8.280 nan 0.000 0.498 126 R N -0.330 120.294 120.500 0.205 0.000 3.892 126 R HA -0.169 4.171 4.340 0.000 0.000 0.441 126 R C -0.629 175.728 176.300 0.094 0.000 1.052 126 R CA 1.078 57.246 56.100 0.113 0.000 1.190 126 R CB -1.562 28.772 30.300 0.057 0.000 1.808 126 R HN 0.373 nan 8.270 nan 0.000 0.538 127 D N 0.293 120.848 120.400 0.257 0.000 3.007 127 D HA 0.229 4.869 4.640 0.000 0.000 0.363 127 D C -0.642 175.753 176.300 0.157 0.000 1.474 127 D CA -0.169 53.921 54.000 0.151 0.000 0.767 127 D CB 0.344 41.146 40.800 0.004 0.000 1.227 127 D HN 0.101 nan 8.370 nan 0.000 0.471 128 L N 1.925 123.175 121.223 0.045 0.000 2.361 128 L HA 0.384 4.724 4.340 0.000 0.000 0.278 128 L C 0.454 177.157 176.870 -0.277 0.000 1.113 128 L CA 0.233 54.942 54.840 -0.217 0.000 0.849 128 L CB 0.413 42.341 42.059 -0.218 0.000 1.155 128 L HN 0.079 nan 8.230 nan 0.000 0.452 129 K N 2.718 122.894 120.400 -0.373 0.000 2.642 129 K HA 0.363 4.683 4.320 0.000 0.000 0.290 129 K C -2.795 173.588 176.600 -0.361 0.000 1.006 129 K CA -1.394 54.499 56.287 -0.656 0.000 0.869 129 K CB 1.645 33.741 32.500 -0.674 0.000 1.499 129 K HN -0.055 nan 8.250 nan 0.000 0.403 130 P HA -0.237 nan 4.420 nan 0.000 0.219 130 P C 0.671 177.915 177.300 -0.093 0.000 1.146 130 P CA 1.365 64.393 63.100 -0.120 0.000 0.808 130 P CB 0.123 31.816 31.700 -0.011 0.000 0.779 131 Q N -0.986 118.755 119.800 -0.097 0.000 2.436 131 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 131 Q C 0.745 176.687 176.000 -0.096 0.000 0.965 131 Q CA 0.893 56.651 55.803 -0.075 0.000 0.910 131 Q CB -0.928 27.774 28.738 -0.060 0.000 0.980 131 Q HN 0.278 nan 8.270 nan 0.000 0.491 132 N N 0.409 119.036 118.700 -0.121 0.000 2.214 132 N HA 0.254 4.994 4.740 0.000 0.000 0.214 132 N C -0.602 174.827 175.510 -0.134 0.000 1.132 132 N CA 0.098 53.081 53.050 -0.112 0.000 0.856 132 N CB 0.714 39.148 38.487 -0.088 0.000 1.020 132 N HN 0.199 nan 8.380 nan 0.000 0.509 133 L N 1.179 122.316 121.223 -0.144 0.000 2.325 133 L HA 0.514 4.854 4.340 0.000 0.000 0.281 133 L C -0.511 176.260 176.870 -0.163 0.000 1.004 133 L CA -0.654 54.090 54.840 -0.159 0.000 0.823 133 L CB 1.695 43.650 42.059 -0.173 0.000 1.236 133 L HN -0.259 nan 8.230 nan 0.000 0.415 134 L N 4.908 126.029 121.223 -0.170 0.000 2.322 134 L HA 0.644 4.984 4.340 0.000 0.000 0.279 134 L C -0.044 176.689 176.870 -0.229 0.000 1.036 134 L CA -0.670 54.057 54.840 -0.188 0.000 0.807 134 L CB 1.744 43.693 42.059 -0.184 0.000 1.226 134 L HN 0.552 nan 8.230 nan 0.000 0.433 135 I N -0.486 119.943 120.570 -0.234 0.000 2.693 135 I HA 0.635 4.805 4.170 0.000 0.000 0.303 135 I C -0.741 175.289 176.117 -0.144 0.000 1.025 135 I CA -0.709 60.440 61.300 -0.251 0.000 1.086 135 I CB 2.009 39.801 38.000 -0.347 0.000 1.268 135 I HN 0.668 nan 8.210 nan 0.000 0.440 136 N N 0.959 119.589 118.700 -0.117 0.000 2.813 136 N HA 0.324 5.064 4.740 0.000 0.000 0.320 136 N C 0.502 175.945 175.510 -0.113 0.000 1.315 136 N CA -0.149 52.858 53.050 -0.072 0.000 0.871 136 N CB 0.343 38.797 38.487 -0.055 0.000 1.241 136 N HN 0.717 nan 8.380 nan 0.000 0.602 137 T N -3.953 110.525 114.554 -0.127 0.000 3.194 137 T HA 0.164 4.514 4.350 0.000 0.000 0.251 137 T C 0.048 174.690 174.700 -0.096 0.000 1.132 137 T CA 0.383 62.376 62.100 -0.179 0.000 1.028 137 T CB -0.567 68.190 68.868 -0.186 0.000 0.976 137 T HN 0.654 nan 8.240 nan 0.000 0.535 138 E N 0.363 120.529 120.200 -0.056 0.000 2.693 138 E HA 0.416 4.766 4.350 0.000 0.000 0.214 138 E C 1.152 177.748 176.600 -0.007 0.000 0.990 138 E CA -0.163 56.219 56.400 -0.030 0.000 1.047 138 E CB 0.632 30.319 29.700 -0.020 0.000 1.039 138 E HN 0.509 nan 8.360 nan 0.000 0.475 139 G N 1.319 110.126 108.800 0.012 0.000 2.176 139 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 139 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 139 G C 0.324 175.310 174.900 0.143 0.000 0.986 139 G CA -0.082 45.066 45.100 0.081 0.000 0.643 139 G HN 0.451 nan 8.290 nan 0.000 0.522 140 A N -0.296 122.555 122.820 0.050 0.000 2.304 140 A HA 0.874 5.194 4.320 0.000 0.000 0.301 140 A C -0.084 177.445 177.584 -0.092 0.000 1.132 140 A CA -0.091 51.951 52.037 0.008 0.000 0.819 140 A CB 1.123 20.106 19.000 -0.029 0.000 1.094 140 A HN 1.334 nan 8.150 nan 0.000 0.492 141 I N 0.423 120.906 120.570 -0.144 0.000 2.730 141 I HA 0.561 4.731 4.170 0.000 0.000 0.298 141 I C -0.998 175.018 176.117 -0.167 0.000 1.089 141 I CA -0.643 60.483 61.300 -0.290 0.000 1.041 141 I CB 1.943 39.602 38.000 -0.570 0.000 1.235 141 I HN 0.721 nan 8.210 nan 0.000 0.423 142 K N 6.983 127.290 120.400 -0.155 0.000 2.469 142 K HA 0.520 4.840 4.320 0.000 0.000 0.254 142 K C -1.410 175.148 176.600 -0.070 0.000 0.939 142 K CA -0.867 55.371 56.287 -0.083 0.000 0.812 142 K CB 2.444 34.914 32.500 -0.050 0.000 1.301 142 K HN 0.492 nan 8.250 nan 0.000 0.433 143 L N 2.177 123.392 121.223 -0.014 0.000 2.455 143 L HA 0.289 4.629 4.340 0.000 0.000 0.272 143 L C 0.312 177.304 176.870 0.204 0.000 1.174 143 L CA 0.169 55.025 54.840 0.026 0.000 0.869 143 L CB 0.412 42.543 42.059 0.120 0.000 1.130 143 L HN 0.832 nan 8.230 nan 0.000 0.474 144 A N 2.133 125.027 122.820 0.123 0.000 2.525 144 A HA 0.445 4.765 4.320 0.000 0.000 0.291 144 A C -0.659 177.013 177.584 0.146 0.000 1.268 144 A CA -0.540 51.614 52.037 0.195 0.000 0.712 144 A CB 0.959 19.952 19.000 -0.010 0.000 1.320 144 A HN 0.787 nan 8.150 nan 0.000 0.456 145 D N -0.871 119.574 120.400 0.075 0.000 3.038 145 D HA -0.141 4.499 4.640 0.000 0.000 0.229 145 D C -0.772 175.459 176.300 -0.113 0.000 1.182 145 D CA 0.741 54.743 54.000 0.002 0.000 0.852 145 D CB -0.616 40.157 40.800 -0.044 0.000 0.932 145 D HN 0.422 nan 8.370 nan 0.000 0.406 146 F N -0.031 119.896 119.950 -0.039 0.000 2.663 146 F HA 0.207 4.734 4.527 0.000 0.000 0.299 146 F C 2.258 177.995 175.800 -0.105 0.000 1.143 146 F CA 0.240 58.165 58.000 -0.125 0.000 1.387 146 F CB 0.478 39.474 39.000 -0.006 0.000 1.019 146 F HN 0.297 nan 8.300 nan 0.000 0.523 147 G N -0.581 108.214 108.800 -0.008 0.000 2.484 147 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 147 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 147 G C 1.406 176.283 174.900 -0.039 0.000 1.130 147 G CA 0.461 45.561 45.100 -0.001 0.000 0.784 147 G HN 0.271 nan 8.290 nan 0.000 0.543 148 L N 0.609 121.759 121.223 -0.121 0.000 2.640 148 L HA 0.557 4.897 4.340 0.000 0.000 0.230 148 L C 1.764 178.569 176.870 -0.108 0.000 1.123 148 L CA -0.610 54.170 54.840 -0.099 0.000 0.900 148 L CB -0.223 41.772 42.059 -0.107 0.000 1.146 148 L HN 0.191 nan 8.230 nan 0.000 0.484 149 A N 0.593 123.329 122.820 -0.140 0.000 2.409 149 A HA 0.452 4.772 4.320 0.000 0.000 0.246 149 A C 0.397 177.995 177.584 0.023 0.000 1.099 149 A CA 0.090 52.099 52.037 -0.047 0.000 0.789 149 A CB 0.166 19.238 19.000 0.120 0.000 1.053 149 A HN 0.423 nan 8.150 nan 0.000 0.503 150 R N -1.019 119.515 120.500 0.057 0.000 2.634 150 R HA 0.577 4.917 4.340 0.000 0.000 0.263 150 R C -0.993 175.331 176.300 0.040 0.000 1.060 150 R CA 0.161 56.261 56.100 -0.000 0.000 0.898 150 R CB 0.850 31.079 30.300 -0.119 0.000 1.253 150 R HN 1.290 nan 8.270 nan 0.000 0.461 151 A N 3.895 126.711 122.820 -0.006 0.000 2.396 151 A HA 0.494 4.814 4.320 0.000 0.000 0.279 151 A C -0.378 177.200 177.584 -0.011 0.000 1.165 151 A CA -0.467 51.569 52.037 -0.002 0.000 0.824 151 A CB -0.530 18.452 19.000 -0.031 0.000 1.100 151 A HN 0.583 nan 8.150 nan 0.000 0.516 152 F N 1.856 121.766 119.950 -0.067 0.000 2.410 152 F HA 0.869 5.396 4.527 0.000 0.000 0.324 152 F C 0.504 176.343 175.800 0.065 0.000 1.093 152 F CA -0.808 57.178 58.000 -0.024 0.000 1.028 152 F CB 0.883 39.924 39.000 0.068 0.000 1.309 152 F HN 0.601 nan 8.300 nan 0.000 0.499 153 G N -0.164 108.874 108.800 0.398 0.000 2.533 153 G HA2 0.574 4.534 3.960 0.000 0.000 0.304 153 G HA3 0.574 4.534 3.960 0.000 0.000 0.304 153 G C -2.085 172.953 174.900 0.230 0.000 1.263 153 G CA -1.024 44.181 45.100 0.175 0.000 0.964 153 G HN 0.673 nan 8.290 nan 0.000 0.479 154 V N 3.396 123.366 119.914 0.094 0.000 2.328 154 V HA 0.396 4.516 4.120 0.000 0.000 0.278 154 V C -1.043 175.065 176.094 0.023 0.000 1.021 154 V CA -0.940 61.408 62.300 0.080 0.000 0.838 154 V CB 0.783 32.633 31.823 0.046 0.000 0.999 154 V HN 0.809 nan 8.190 nan 0.000 0.447 155 P HA 0.463 nan 4.420 nan 0.000 0.279 155 P C -0.323 176.967 177.300 -0.016 0.000 1.282 155 P CA -0.304 62.784 63.100 -0.022 0.000 0.788 155 P CB 1.058 32.690 31.700 -0.114 0.000 1.139 156 V N -2.177 117.690 119.914 -0.077 0.000 2.953 156 V HA 0.422 4.542 4.120 0.000 0.000 0.304 156 V C 0.662 176.604 176.094 -0.254 0.000 1.073 156 V CA -0.742 61.510 62.300 -0.079 0.000 1.064 156 V CB 0.335 32.064 31.823 -0.158 0.000 1.047 156 V HN 0.427 nan 8.190 nan 0.000 0.478 157 R N 0.756 121.060 120.500 -0.326 0.000 2.541 157 R HA 0.437 4.777 4.340 0.000 0.000 0.254 157 R C -0.091 175.899 176.300 -0.516 0.000 1.130 157 R CA -0.628 55.310 56.100 -0.269 0.000 1.152 157 R CB 0.875 31.119 30.300 -0.093 0.000 1.222 157 R HN 0.844 nan 8.270 nan 0.000 0.579 158 T N 2.019 116.453 114.554 -0.200 0.000 2.779 158 T HA 0.206 4.556 4.350 0.000 0.000 0.296 158 T C -0.675 173.887 174.700 -0.229 0.000 0.938 158 T CA 0.350 62.280 62.100 -0.284 0.000 1.119 158 T CB -0.079 68.674 68.868 -0.191 0.000 0.891 158 T HN 0.172 nan 8.240 nan 0.000 0.526 162 E N 2.720 123.061 120.200 0.235 0.000 2.175 162 E HA 0.223 4.573 4.350 0.000 0.000 0.247 162 E C 0.637 177.253 176.600 0.027 0.000 1.259 162 E CA 0.706 57.192 56.400 0.143 0.000 0.969 162 E CB 1.236 31.005 29.700 0.114 0.000 1.051 162 E HN 0.281 nan 8.360 nan 0.000 0.448 163 V N 2.428 122.303 119.914 -0.066 0.000 4.478 163 V HA 0.142 4.262 4.120 0.000 0.000 0.161 163 V C 0.084 176.146 176.094 -0.054 0.000 1.207 163 V CA -0.090 62.170 62.300 -0.066 0.000 1.271 163 V CB 0.526 32.296 31.823 -0.088 0.000 1.593 163 V HN 0.310 nan 8.190 nan 0.000 0.573 164 V N 2.294 122.158 119.914 -0.084 0.000 2.775 164 V HA 0.279 4.399 4.120 0.000 0.000 0.299 164 V C 0.558 176.675 176.094 0.037 0.000 1.062 164 V CA 0.092 62.390 62.300 -0.003 0.000 1.063 164 V CB 0.839 32.673 31.823 0.019 0.000 0.994 164 V HN 0.625 nan 8.190 nan 0.000 0.483 165 T N 4.890 119.497 114.554 0.088 0.000 2.908 165 T HA 0.019 4.369 4.350 0.000 0.000 0.301 165 T C 1.094 175.878 174.700 0.140 0.000 1.019 165 T CA -0.029 62.129 62.100 0.097 0.000 1.152 165 T CB 0.403 69.356 68.868 0.142 0.000 0.966 165 T HN 0.616 nan 8.240 nan 0.000 0.540 166 L N 4.278 125.528 121.223 0.045 0.000 2.010 166 L HA -0.149 4.191 4.340 0.000 0.000 0.219 166 L C 1.885 178.875 176.870 0.200 0.000 1.077 166 L CA 2.071 56.960 54.840 0.080 0.000 0.773 166 L CB -0.702 41.381 42.059 0.039 0.000 0.892 166 L HN 0.764 nan 8.230 nan 0.000 0.436 167 W N -1.043 120.227 121.300 -0.051 0.000 2.387 167 W HA -0.186 4.474 4.660 0.000 0.000 0.272 167 W C 1.948 178.230 176.519 -0.396 0.000 1.224 167 W CA 0.952 58.144 57.345 -0.255 0.000 1.210 167 W CB -1.085 28.101 29.460 -0.456 0.000 1.125 167 W HN 0.330 nan 8.180 nan 0.000 0.572 168 Y N -1.088 119.445 120.300 0.388 0.000 2.531 168 Y HA 0.249 4.799 4.550 0.000 0.000 0.249 168 Y C 1.282 177.409 175.900 0.378 0.000 1.168 168 Y CA -0.711 57.616 58.100 0.379 0.000 1.226 168 Y CB -0.388 38.223 38.460 0.252 0.000 1.177 168 Y HN -0.322 nan 8.280 nan 0.000 0.527 169 R N 1.739 122.414 120.500 0.291 0.000 2.438 169 R HA 0.562 4.902 4.340 0.000 0.000 0.287 169 R C 0.142 176.315 176.300 -0.212 0.000 1.077 169 R CA -0.136 56.001 56.100 0.063 0.000 1.034 169 R CB 0.512 30.810 30.300 -0.004 0.000 0.993 169 R HN 0.196 nan 8.270 nan 0.000 0.459 170 A N 5.690 128.230 122.820 -0.467 0.000 2.366 170 A HA 0.279 4.599 4.320 0.000 0.000 0.249 170 A C -1.636 175.500 177.584 -0.747 0.000 1.084 170 A CA -1.424 49.942 52.037 -1.118 0.000 0.794 170 A CB 0.206 18.839 19.000 -0.612 0.000 1.034 170 A HN 0.778 nan 8.150 nan 0.000 0.491 171 P HA -0.186 nan 4.420 nan 0.000 0.220 171 P C 0.951 178.300 177.300 0.083 0.000 1.148 171 P CA 1.452 64.417 63.100 -0.225 0.000 0.803 171 P CB 0.062 31.776 31.700 0.023 0.000 0.782 172 E N 0.692 120.932 120.200 0.068 0.000 2.110 172 E HA -0.141 4.209 4.350 0.000 0.000 0.193 172 E C 2.132 178.780 176.600 0.081 0.000 0.988 172 E CA 1.056 57.585 56.400 0.215 0.000 0.804 172 E CB -1.197 28.640 29.700 0.228 0.000 0.745 172 E HN 0.323 nan 8.360 nan 0.000 0.458 173 I N 0.938 121.477 120.570 -0.051 0.000 2.406 173 I HA -0.174 3.996 4.170 0.000 0.000 0.249 173 I C 2.668 178.837 176.117 0.085 0.000 1.122 173 I CA 0.569 61.820 61.300 -0.081 0.000 1.431 173 I CB -0.235 37.571 38.000 -0.323 0.000 1.087 173 I HN -0.010 nan 8.210 nan 0.000 0.424 174 L N 0.471 121.700 121.223 0.010 0.000 2.046 174 L HA -0.195 4.145 4.340 0.000 0.000 0.208 174 L C 2.283 179.175 176.870 0.037 0.000 1.077 174 L CA 1.296 56.150 54.840 0.024 0.000 0.747 174 L CB -0.484 41.540 42.059 -0.059 0.000 0.896 174 L HN 0.275 nan 8.230 nan 0.000 0.432 175 L N 0.193 121.446 121.223 0.049 0.000 2.622 175 L HA 0.038 4.378 4.340 0.000 0.000 0.233 175 L C 1.191 178.083 176.870 0.036 0.000 1.156 175 L CA 0.387 55.249 54.840 0.037 0.000 0.866 175 L CB -1.097 40.974 42.059 0.020 0.000 0.980 175 L HN 0.520 nan 8.230 nan 0.000 0.448 176 G N 0.296 109.147 108.800 0.084 0.000 2.338 176 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 176 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 176 G C 0.356 175.297 174.900 0.067 0.000 1.040 176 G CA 0.006 45.165 45.100 0.098 0.000 1.004 176 G HN 0.353 nan 8.290 nan 0.000 0.509 177 C N -0.714 118.636 119.300 0.084 0.000 2.745 177 C HA 0.265 4.725 4.460 0.000 0.000 0.387 177 C C 2.354 177.360 174.990 0.026 0.000 1.312 177 C CA 0.748 59.801 59.018 0.057 0.000 2.204 177 C CB 1.083 28.891 27.740 0.113 0.000 2.686 177 C HN 0.788 nan 8.230 nan 0.000 0.705 178 K N 0.025 120.375 120.400 -0.084 0.000 2.076 178 K HA -0.012 4.308 4.320 0.000 0.000 0.204 178 K C -0.512 175.824 176.600 -0.439 0.000 1.051 178 K CA 1.356 57.449 56.287 -0.322 0.000 0.949 178 K CB 0.026 32.199 32.500 -0.546 0.000 0.726 178 K HN 0.693 nan 8.250 nan 0.000 0.443 179 Y N 0.008 120.304 120.300 -0.008 0.000 2.409 179 Y HA 0.295 4.845 4.550 0.000 0.000 0.343 179 Y C -0.585 175.319 175.900 0.008 0.000 0.973 179 Y CA -1.300 56.741 58.100 -0.099 0.000 1.064 179 Y CB 1.436 39.824 38.460 -0.119 0.000 1.207 179 Y HN 0.035 nan 8.280 nan 0.000 0.452 180 Y N -0.808 119.538 120.300 0.077 0.000 2.609 180 Y HA 0.889 5.439 4.550 0.000 0.000 0.342 180 Y C -0.496 175.400 175.900 -0.006 0.000 1.058 180 Y CA -1.151 56.970 58.100 0.036 0.000 1.055 180 Y CB 1.919 40.390 38.460 0.019 0.000 1.292 180 Y HN 0.571 nan 8.280 nan 0.000 0.476 181 S N -0.989 114.790 115.700 0.132 0.000 3.127 181 S HA 0.216 4.686 4.470 0.000 0.000 0.314 181 S C 0.810 175.323 174.600 -0.146 0.000 1.238 181 S CA -0.028 58.084 58.200 -0.145 0.000 1.074 181 S CB 0.366 63.414 63.200 -0.254 0.000 1.417 181 S HN 1.213 nan 8.310 nan 0.000 0.597 182 T N 0.961 115.273 114.554 -0.404 0.000 2.822 182 T HA -0.085 4.265 4.350 0.000 0.000 0.270 182 T C 1.810 176.425 174.700 -0.142 0.000 1.064 182 T CA 1.923 63.728 62.100 -0.492 0.000 1.131 182 T CB -1.046 67.390 68.868 -0.720 0.000 0.858 182 T HN 0.873 nan 8.240 nan 0.000 0.483 183 A N 1.962 124.759 122.820 -0.037 0.000 1.978 183 A HA 0.024 4.344 4.320 0.000 0.000 0.220 183 A C 2.773 180.443 177.584 0.144 0.000 1.170 183 A CA 1.972 54.050 52.037 0.068 0.000 0.636 183 A CB -1.225 17.809 19.000 0.058 0.000 0.810 183 A HN 0.933 nan 8.150 nan 0.000 0.448 184 V N -1.666 118.321 119.914 0.121 0.000 2.392 184 V HA -0.257 3.863 4.120 0.000 0.000 0.249 184 V C 1.776 178.002 176.094 0.219 0.000 1.059 184 V CA 2.693 65.072 62.300 0.132 0.000 1.051 184 V CB -0.874 30.969 31.823 0.033 0.000 0.658 184 V HN 0.404 nan 8.190 nan 0.000 0.455 185 D N 0.307 120.838 120.400 0.217 0.000 2.144 185 D HA -0.027 4.613 4.640 0.000 0.000 0.200 185 D C 2.188 178.638 176.300 0.251 0.000 0.978 185 D CA 1.383 55.537 54.000 0.256 0.000 0.833 185 D CB -0.148 40.881 40.800 0.381 0.000 0.961 185 D HN 0.422 nan 8.370 nan 0.000 0.470 186 I N 0.417 121.143 120.570 0.260 0.000 2.286 186 I HA -0.230 3.940 4.170 0.000 0.000 0.248 186 I C 2.348 178.606 176.117 0.234 0.000 1.115 186 I CA 0.752 62.185 61.300 0.221 0.000 1.392 186 I CB -0.921 37.197 38.000 0.197 0.000 1.065 186 I HN 0.311 nan 8.210 nan 0.000 0.418 187 W N 2.000 123.366 121.300 0.110 0.000 2.338 187 W HA -0.233 4.427 4.660 0.000 0.000 0.304 187 W C 2.533 179.155 176.519 0.172 0.000 1.212 187 W CA 1.817 59.236 57.345 0.123 0.000 1.264 187 W CB -0.268 29.251 29.460 0.100 0.000 1.142 187 W HN 0.096 nan 8.180 nan 0.000 0.512 188 S N 1.363 117.299 115.700 0.392 0.000 2.348 188 S HA -0.205 4.265 4.470 0.000 0.000 0.221 188 S C 1.985 176.700 174.600 0.191 0.000 1.033 188 S CA 1.557 59.963 58.200 0.344 0.000 1.010 188 S CB -0.918 62.441 63.200 0.264 0.000 0.891 188 S HN 0.250 nan 8.310 nan 0.000 0.442 189 L N 0.932 122.230 121.223 0.124 0.000 2.129 189 L HA -0.151 4.189 4.340 0.000 0.000 0.212 189 L C 2.591 179.527 176.870 0.110 0.000 1.087 189 L CA 1.283 56.176 54.840 0.087 0.000 0.757 189 L CB -1.064 41.035 42.059 0.067 0.000 0.896 189 L HN 0.457 nan 8.230 nan 0.000 0.434 190 G N -1.092 107.740 108.800 0.053 0.000 2.404 190 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 190 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 190 G C 1.618 176.507 174.900 -0.018 0.000 1.174 190 G CA 0.766 45.878 45.100 0.019 0.000 0.780 190 G HN 0.410 nan 8.290 nan 0.000 0.537 191 C N 0.457 119.699 119.300 -0.096 0.000 2.403 191 C HA -0.018 4.442 4.460 0.000 0.000 0.277 191 C C 2.812 177.858 174.990 0.093 0.000 1.248 191 C CA 0.494 59.475 59.018 -0.062 0.000 1.762 191 C CB -1.012 26.793 27.740 0.109 0.000 2.014 191 C HN 0.457 nan 8.230 nan 0.000 0.486 192 I N -0.222 120.463 120.570 0.191 0.000 2.233 192 I HA -0.152 4.018 4.170 0.000 0.000 0.243 192 I C 2.470 178.717 176.117 0.217 0.000 1.093 192 I CA 1.280 62.698 61.300 0.196 0.000 1.380 192 I CB -0.548 37.520 38.000 0.115 0.000 1.067 192 I HN 0.239 nan 8.210 nan 0.000 0.413 193 F N 2.417 122.383 119.950 0.026 0.000 2.065 193 F HA -0.305 4.222 4.527 0.000 0.000 0.298 193 F C 2.490 178.282 175.800 -0.014 0.000 1.112 193 F CA 1.487 59.501 58.000 0.023 0.000 1.212 193 F CB -1.023 37.967 39.000 -0.016 0.000 0.975 193 F HN 0.053 nan 8.300 nan 0.000 0.476 194 A N -0.157 122.583 122.820 -0.133 0.000 1.917 194 A HA -0.286 4.034 4.320 0.000 0.000 0.219 194 A C 2.311 179.801 177.584 -0.157 0.000 1.182 194 A CA 1.989 53.843 52.037 -0.305 0.000 0.633 194 A CB -1.119 17.680 19.000 -0.334 0.000 0.819 194 A HN 0.606 nan 8.150 nan 0.000 0.448 195 E N -0.885 119.290 120.200 -0.042 0.000 2.106 195 E HA -0.124 4.226 4.350 0.000 0.000 0.192 195 E C 2.055 178.681 176.600 0.043 0.000 0.984 195 E CA 0.990 57.390 56.400 -0.001 0.000 0.806 195 E CB -0.165 29.593 29.700 0.095 0.000 0.750 195 E HN 0.665 nan 8.360 nan 0.000 0.458 196 M N -0.021 119.646 119.600 0.113 0.000 2.213 196 M HA -0.147 4.333 4.480 0.000 0.000 0.263 196 M C 2.170 178.526 176.300 0.092 0.000 1.062 196 M CA 0.898 56.293 55.300 0.158 0.000 1.105 196 M CB 0.100 32.867 32.600 0.278 0.000 1.385 196 M HN 0.096 nan 8.290 nan 0.000 0.417 197 V N -0.195 119.734 119.914 0.025 0.000 2.407 197 V HA -0.170 3.950 4.120 0.000 0.000 0.245 197 V C 2.431 178.489 176.094 -0.060 0.000 1.041 197 V CA 2.205 64.485 62.300 -0.034 0.000 1.040 197 V CB -0.914 30.817 31.823 -0.152 0.000 0.671 197 V HN 0.603 nan 8.190 nan 0.000 0.455 198 T N -3.223 111.280 114.554 -0.085 0.000 3.044 198 T HA 0.094 4.444 4.350 0.000 0.000 0.250 198 T C 1.034 175.695 174.700 -0.065 0.000 1.081 198 T CA -0.044 62.002 62.100 -0.090 0.000 1.040 198 T CB -0.093 68.696 68.868 -0.131 0.000 0.962 198 T HN 0.427 nan 8.240 nan 0.000 0.506 199 R N 0.937 121.413 120.500 -0.039 0.000 3.627 199 R HA -0.149 4.191 4.340 0.000 0.000 0.281 199 R C -0.662 175.621 176.300 -0.028 0.000 1.140 199 R CA 0.568 56.656 56.100 -0.019 0.000 0.761 199 R CB -1.758 28.523 30.300 -0.032 0.000 1.181 199 R HN 0.556 nan 8.270 nan 0.000 0.472 200 R N -0.299 120.167 120.500 -0.057 0.000 2.673 200 R HA 0.583 4.923 4.340 0.000 0.000 0.281 200 R C -0.281 175.946 176.300 -0.123 0.000 0.991 200 R CA -0.392 55.658 56.100 -0.082 0.000 0.896 200 R CB 1.738 31.966 30.300 -0.119 0.000 1.201 200 R HN 0.179 nan 8.270 nan 0.000 0.457 201 A N 2.115 124.850 122.820 -0.140 0.000 2.586 201 A HA -0.063 4.257 4.320 0.000 0.000 0.231 201 A C 1.049 178.404 177.584 -0.382 0.000 1.055 201 A CA -0.094 51.806 52.037 -0.229 0.000 0.756 201 A CB 0.169 18.897 19.000 -0.454 0.000 0.988 201 A HN 0.750 nan 8.150 nan 0.000 0.509 202 L N 1.455 122.404 121.223 -0.457 0.000 2.023 202 L HA 0.177 4.517 4.340 0.000 0.000 0.205 202 L C 0.153 176.503 176.870 -0.867 0.000 1.073 202 L CA 1.848 56.224 54.840 -0.773 0.000 0.745 202 L CB -0.280 41.141 42.059 -1.064 0.000 0.900 202 L HN 0.593 nan 8.230 nan 0.000 0.435 203 F N 1.134 120.887 119.950 -0.328 0.000 2.686 203 F HA 0.403 4.930 4.527 0.000 0.000 0.365 203 F C -2.115 173.329 175.800 -0.594 0.000 1.196 203 F CA -2.811 55.001 58.000 -0.313 0.000 1.198 203 F CB 0.462 39.395 39.000 -0.112 0.000 1.454 203 F HN 0.023 nan 8.300 nan 0.000 0.539 204 P HA 0.157 nan 4.420 nan 0.000 0.220 204 P C 0.622 177.546 177.300 -0.625 0.000 1.806 204 P CA 0.162 62.283 63.100 -1.632 0.000 0.976 204 P CB 0.334 31.215 31.700 -1.365 0.000 1.952 205 G N 1.124 109.826 108.800 -0.163 0.000 2.554 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.238 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.238 205 G C 0.495 175.572 174.900 0.295 0.000 1.259 205 G CA -0.300 44.857 45.100 0.094 0.000 0.843 205 G HN 0.238 nan 8.290 nan 0.000 0.582 206 D N -0.952 119.541 120.400 0.155 0.000 2.360 206 D HA 0.096 4.736 4.640 0.000 0.000 0.210 206 D C 1.045 177.389 176.300 0.074 0.000 1.047 206 D CA 0.962 55.047 54.000 0.142 0.000 0.854 206 D CB 0.504 41.356 40.800 0.087 0.000 0.936 206 D HN 0.465 nan 8.370 nan 0.000 0.514 207 S N -1.110 114.613 115.700 0.039 0.000 2.611 207 S HA 0.189 4.659 4.470 0.000 0.000 0.268 207 S C 0.526 175.097 174.600 -0.048 0.000 1.156 207 S CA -0.792 57.402 58.200 -0.010 0.000 0.817 207 S CB 2.203 65.380 63.200 -0.038 0.000 1.122 207 S HN -0.177 nan 8.310 nan 0.000 0.466 208 E N 0.376 120.536 120.200 -0.066 0.000 2.058 208 E HA -0.117 4.233 4.350 0.000 0.000 0.194 208 E C 1.556 178.035 176.600 -0.202 0.000 0.997 208 E CA 1.841 58.181 56.400 -0.099 0.000 0.801 208 E CB -0.420 29.232 29.700 -0.080 0.000 0.746 208 E HN 0.627 nan 8.360 nan 0.000 0.450 209 I N 0.947 121.362 120.570 -0.259 0.000 2.226 209 I HA -0.252 3.918 4.170 0.000 0.000 0.245 209 I C 2.286 178.000 176.117 -0.672 0.000 1.100 209 I CA 1.308 62.319 61.300 -0.482 0.000 1.374 209 I CB -0.242 37.503 38.000 -0.425 0.000 1.057 209 I HN 0.073 nan 8.210 nan 0.000 0.413 210 D N 0.326 120.499 120.400 -0.378 0.000 2.178 210 D HA -0.252 4.388 4.640 0.000 0.000 0.201 210 D C 2.118 178.304 176.300 -0.190 0.000 0.980 210 D CA 1.056 54.913 54.000 -0.237 0.000 0.842 210 D CB 0.097 40.847 40.800 -0.082 0.000 0.948 210 D HN 0.129 nan 8.370 nan 0.000 0.472 211 Q N 0.005 119.697 119.800 -0.179 0.000 2.050 211 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 211 Q C 2.116 177.953 176.000 -0.272 0.000 0.980 211 Q CA 1.324 57.046 55.803 -0.136 0.000 0.840 211 Q CB -0.417 28.279 28.738 -0.069 0.000 0.898 211 Q HN 0.416 nan 8.270 nan 0.000 0.424 212 L N -0.763 120.216 121.223 -0.406 0.000 2.056 212 L HA -0.134 4.206 4.340 0.000 0.000 0.207 212 L C 1.990 178.410 176.870 -0.750 0.000 1.078 212 L CA 0.736 55.184 54.840 -0.653 0.000 0.749 212 L CB -0.387 41.288 42.059 -0.641 0.000 0.901 212 L HN 0.246 nan 8.230 nan 0.000 0.433 213 F N 0.223 119.892 119.950 -0.470 0.000 2.186 213 F HA -0.127 4.400 4.527 0.000 0.000 0.299 213 F C 2.646 178.340 175.800 -0.176 0.000 1.090 213 F CA 0.971 58.807 58.000 -0.274 0.000 1.307 213 F CB -0.914 38.027 39.000 -0.098 0.000 1.019 213 F HN -0.000 nan 8.300 nan 0.000 0.489 214 R N -0.031 120.473 120.500 0.007 0.000 2.115 214 R HA -0.100 4.240 4.340 0.000 0.000 0.230 214 R C 2.239 178.510 176.300 -0.047 0.000 1.111 214 R CA 1.125 57.240 56.100 0.026 0.000 0.976 214 R CB -0.367 29.958 30.300 0.041 0.000 0.870 214 R HN 0.282 nan 8.270 nan 0.000 0.445 215 I N -0.210 120.172 120.570 -0.312 0.000 2.233 215 I HA -0.223 3.947 4.170 0.000 0.000 0.243 215 I C 1.633 177.821 176.117 0.119 0.000 1.093 215 I CA 0.966 61.993 61.300 -0.454 0.000 1.380 215 I CB -0.185 37.540 38.000 -0.458 0.000 1.067 215 I HN 0.031 nan 8.210 nan 0.000 0.413 216 F N 1.299 121.334 119.950 0.140 0.000 2.134 216 F HA -0.141 4.386 4.527 0.000 0.000 0.299 216 F C 2.658 178.540 175.800 0.136 0.000 1.097 216 F CA 1.125 59.237 58.000 0.187 0.000 1.264 216 F CB -1.224 37.860 39.000 0.139 0.000 1.001 216 F HN -0.013 nan 8.300 nan 0.000 0.479 217 R N -0.643 120.025 120.500 0.281 0.000 2.127 217 R HA -0.136 4.204 4.340 0.000 0.000 0.238 217 R C 2.005 178.396 176.300 0.153 0.000 1.134 217 R CA 1.889 58.090 56.100 0.168 0.000 0.975 217 R CB -0.591 29.776 30.300 0.111 0.000 0.865 217 R HN 0.261 nan 8.270 nan 0.000 0.447 218 T N 0.421 115.087 114.554 0.187 0.000 2.953 218 T HA 0.118 4.468 4.350 0.000 0.000 0.247 218 T C 1.448 176.242 174.700 0.156 0.000 1.029 218 T CA 0.543 62.727 62.100 0.140 0.000 1.144 218 T CB 0.223 69.233 68.868 0.236 0.000 0.870 218 T HN 0.096 nan 8.240 nan 0.000 0.446 219 L N 1.112 122.495 121.223 0.267 0.000 2.653 219 L HA 0.392 4.732 4.340 0.000 0.000 0.231 219 L C 1.052 178.186 176.870 0.439 0.000 1.153 219 L CA -0.497 54.540 54.840 0.329 0.000 0.933 219 L CB -0.777 41.407 42.059 0.209 0.000 1.175 219 L HN 0.347 nan 8.230 nan 0.000 0.473 220 G N 0.772 109.779 108.800 0.345 0.000 2.978 220 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 220 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 220 G C 0.006 175.039 174.900 0.222 0.000 1.288 220 G CA -0.462 44.787 45.100 0.248 0.000 1.026 220 G HN 0.115 nan 8.290 nan 0.000 0.587 221 T N 5.419 119.968 114.554 -0.009 0.000 2.866 221 T HA 0.368 4.718 4.350 0.000 0.000 0.293 221 T C -1.068 173.420 174.700 -0.354 0.000 1.005 221 T CA 0.571 62.399 62.100 -0.453 0.000 1.162 221 T CB 0.769 69.347 68.868 -0.483 0.000 0.968 221 T HN 0.677 nan 8.240 nan 0.000 0.530 222 P HA 0.391 nan 4.420 nan 0.000 0.277 222 P C -0.908 176.306 177.300 -0.143 0.000 1.240 222 P CA -0.538 62.351 63.100 -0.352 0.000 0.798 222 P CB 0.984 32.280 31.700 -0.673 0.000 0.979 223 D N -0.664 119.732 120.400 -0.007 0.000 2.781 223 D HA 0.180 4.820 4.640 0.000 0.000 0.295 223 D C 0.806 177.133 176.300 0.045 0.000 1.143 223 D CA -0.596 53.406 54.000 0.003 0.000 1.076 223 D CB 0.107 40.905 40.800 -0.003 0.000 1.444 223 D HN 0.091 nan 8.370 nan 0.000 0.567 224 E N -0.543 119.657 120.200 0.001 0.000 2.333 224 E HA -0.054 4.296 4.350 0.000 0.000 0.198 224 E C 1.852 178.492 176.600 0.067 0.000 1.007 224 E CA 0.585 56.992 56.400 0.011 0.000 0.845 224 E CB -0.127 29.557 29.700 -0.028 0.000 0.766 224 E HN 0.349 nan 8.360 nan 0.000 0.507 225 V N 0.215 120.174 119.914 0.074 0.000 2.788 225 V HA -0.063 4.057 4.120 0.000 0.000 0.251 225 V C 2.116 178.293 176.094 0.138 0.000 1.068 225 V CA 0.943 63.295 62.300 0.087 0.000 1.090 225 V CB 0.397 32.258 31.823 0.064 0.000 0.710 225 V HN 0.095 nan 8.190 nan 0.000 0.467 226 V N -2.063 117.963 119.914 0.187 0.000 3.379 226 V HA 0.224 4.344 4.120 0.000 0.000 0.249 226 V C 0.006 176.347 176.094 0.411 0.000 1.184 226 V CA 0.289 62.760 62.300 0.285 0.000 1.106 226 V CB 1.030 33.025 31.823 0.286 0.000 0.826 226 V HN 0.663 nan 8.190 nan 0.000 0.465 227 W N 2.717 124.080 121.300 0.104 0.000 2.258 227 W HA 0.493 5.153 4.660 0.000 0.000 0.287 227 W C -3.159 173.367 176.519 0.012 0.000 1.024 227 W CA -3.094 54.292 57.345 0.069 0.000 1.377 227 W CB 0.742 30.233 29.460 0.052 0.000 1.351 227 W HN 0.128 nan 8.180 nan 0.000 0.334 228 P HA 0.228 nan 4.420 nan 0.000 0.254 228 P C 0.854 178.159 177.300 0.009 0.000 1.186 228 P CA 1.820 64.982 63.100 0.104 0.000 0.868 228 P CB 0.171 31.939 31.700 0.113 0.000 0.856 229 G N 1.583 110.296 108.800 -0.146 0.000 2.234 229 G HA2 -0.207 3.753 3.960 0.000 0.000 0.153 229 G HA3 -0.207 3.753 3.960 0.000 0.000 0.153 229 G C 0.698 175.325 174.900 -0.456 0.000 1.013 229 G CA 0.041 44.995 45.100 -0.242 0.000 0.712 229 G HN 0.387 nan 8.290 nan 0.000 0.491 230 V N -0.561 119.006 119.914 -0.578 0.000 2.237 230 V HA -0.056 4.064 4.120 0.000 0.000 0.245 230 V C 2.902 178.389 176.094 -1.012 0.000 1.046 230 V CA 3.121 64.984 62.300 -0.728 0.000 1.007 230 V CB -1.835 29.697 31.823 -0.485 0.000 0.638 230 V HN 0.925 nan 8.190 nan 0.000 0.445 231 T N -2.024 111.779 114.554 -1.252 0.000 3.118 231 T HA -0.064 4.286 4.350 0.000 0.000 0.269 231 T C 1.484 175.747 174.700 -0.728 0.000 1.166 231 T CA 1.456 62.618 62.100 -1.564 0.000 1.073 231 T CB -0.551 67.852 68.868 -0.775 0.000 0.884 231 T HN 0.520 nan 8.240 nan 0.000 0.550 232 S N 0.300 115.699 115.700 -0.502 0.000 2.578 232 S HA 0.437 4.907 4.470 0.000 0.000 0.231 232 S C 0.334 174.817 174.600 -0.195 0.000 0.994 232 S CA -0.484 57.555 58.200 -0.267 0.000 0.956 232 S CB -0.062 63.015 63.200 -0.205 0.000 0.870 232 S HN 0.507 nan 8.310 nan 0.000 0.494 233 M N 1.747 121.222 119.600 -0.208 0.000 2.318 233 M HA 0.294 4.774 4.480 0.000 0.000 0.347 233 M C -1.857 174.430 176.300 -0.022 0.000 1.175 233 M CA -2.356 52.876 55.300 -0.113 0.000 1.075 233 M CB 0.875 33.381 32.600 -0.157 0.000 1.614 233 M HN -0.175 nan 8.290 nan 0.000 0.456 234 P HA -0.222 nan 4.420 nan 0.000 0.219 234 P C 0.163 177.466 177.300 0.006 0.000 1.161 234 P CA 1.587 64.678 63.100 -0.016 0.000 0.909 234 P CB 0.123 31.806 31.700 -0.029 0.000 0.793 235 D N -2.963 117.443 120.400 0.012 0.000 2.395 235 D HA 0.027 4.667 4.640 0.000 0.000 0.226 235 D C -0.033 176.287 176.300 0.034 0.000 1.146 235 D CA -0.161 53.842 54.000 0.005 0.000 0.830 235 D CB -0.506 40.279 40.800 -0.025 0.000 0.958 235 D HN 0.224 nan 8.370 nan 0.000 0.501 236 Y N 2.094 122.362 120.300 -0.053 0.000 2.359 236 Y HA 0.153 4.703 4.550 0.000 0.000 0.334 236 Y C -0.053 175.833 175.900 -0.023 0.000 1.058 236 Y CA -0.280 57.792 58.100 -0.045 0.000 1.244 236 Y CB 0.502 38.898 38.460 -0.105 0.000 1.187 236 Y HN -0.377 nan 8.280 nan 0.000 0.510 237 K N 8.022 128.247 120.400 -0.293 0.000 2.307 237 K HA 0.383 4.703 4.320 0.000 0.000 0.263 237 K C -2.198 174.280 176.600 -0.204 0.000 0.973 237 K CA -1.819 54.397 56.287 -0.118 0.000 0.846 237 K CB 1.155 33.618 32.500 -0.062 0.000 1.100 237 K HN 0.616 nan 8.250 nan 0.000 0.438 245 R N 2.704 123.268 120.500 0.106 0.000 2.343 245 R HA 0.189 4.529 4.340 0.000 0.000 0.326 245 R C -0.286 176.082 176.300 0.112 0.000 1.055 245 R CA 0.069 56.254 56.100 0.142 0.000 0.961 245 R CB 0.284 30.687 30.300 0.172 0.000 0.978 245 R HN 0.784 nan 8.270 nan 0.000 0.443 246 Q N 2.942 122.793 119.800 0.084 0.000 2.289 246 Q HA -0.047 4.293 4.340 0.000 0.000 0.273 246 Q C -0.535 175.509 176.000 0.074 0.000 1.029 246 Q CA 0.080 55.907 55.803 0.040 0.000 0.896 246 Q CB 0.828 29.555 28.738 -0.018 0.000 1.182 246 Q HN 0.542 nan 8.270 nan 0.000 0.385 247 D N 1.190 121.643 120.400 0.088 0.000 2.488 247 D HA -0.111 4.529 4.640 0.000 0.000 0.238 247 D C -0.157 176.232 176.300 0.149 0.000 1.138 247 D CA 0.230 54.318 54.000 0.147 0.000 0.873 247 D CB 0.466 41.315 40.800 0.082 0.000 1.183 247 D HN 0.366 nan 8.370 nan 0.000 0.458 248 F N 1.500 121.420 119.950 -0.050 0.000 2.722 248 F HA -0.074 4.453 4.527 0.000 0.000 0.298 248 F C 2.520 178.267 175.800 -0.087 0.000 1.175 248 F CA 0.792 58.743 58.000 -0.081 0.000 1.462 248 F CB -0.665 38.271 39.000 -0.107 0.000 1.111 248 F HN 0.418 nan 8.300 nan 0.000 0.592 249 S N -0.860 114.887 115.700 0.079 0.000 2.481 249 S HA -0.097 4.373 4.470 0.000 0.000 0.231 249 S C 1.743 176.327 174.600 -0.027 0.000 0.996 249 S CA 0.583 58.793 58.200 0.016 0.000 0.942 249 S CB -0.181 63.029 63.200 0.016 0.000 0.768 249 S HN 0.433 nan 8.310 nan 0.000 0.520 250 K N 0.626 120.997 120.400 -0.048 0.000 2.214 250 K HA 0.210 4.530 4.320 0.000 0.000 0.201 250 K C 2.033 178.550 176.600 -0.138 0.000 1.049 250 K CA 0.838 57.077 56.287 -0.079 0.000 0.978 250 K CB -0.342 32.117 32.500 -0.068 0.000 0.842 250 K HN 0.205 nan 8.250 nan 0.000 0.474 251 V N 1.605 121.390 119.914 -0.214 0.000 2.223 251 V HA -0.129 3.991 4.120 0.000 0.000 0.244 251 V C 1.249 177.174 176.094 -0.282 0.000 1.045 251 V CA 1.254 63.348 62.300 -0.343 0.000 1.000 251 V CB -0.196 31.204 31.823 -0.705 0.000 0.635 251 V HN 0.027 nan 8.190 nan 0.000 0.445 252 V N 1.085 120.866 119.914 -0.221 0.000 2.313 252 V HA 0.256 4.376 4.120 0.000 0.000 0.262 252 V C -1.800 174.224 176.094 -0.116 0.000 1.011 252 V CA -0.877 61.310 62.300 -0.187 0.000 0.858 252 V CB 0.697 32.381 31.823 -0.233 0.000 1.104 252 V HN 0.334 nan 8.190 nan 0.000 0.456 253 P HA -0.065 nan 4.420 nan 0.000 0.213 253 P C -1.186 176.083 177.300 -0.051 0.000 1.170 253 P CA 1.672 64.735 63.100 -0.062 0.000 0.902 253 P CB -0.741 30.922 31.700 -0.061 0.000 0.789 254 P HA -0.090 nan 4.420 nan 0.000 0.218 254 P C 0.318 177.603 177.300 -0.026 0.000 1.146 254 P CA 0.683 63.762 63.100 -0.036 0.000 0.813 254 P CB -0.299 31.379 31.700 -0.038 0.000 0.778 255 L N 1.419 122.606 121.223 -0.059 0.000 2.455 255 L HA 0.038 4.378 4.340 0.000 0.000 0.272 255 L C 0.859 177.718 176.870 -0.019 0.000 1.174 255 L CA 0.007 54.812 54.840 -0.059 0.000 0.869 255 L CB -0.336 41.616 42.059 -0.177 0.000 1.130 255 L HN 0.007 nan 8.230 nan 0.000 0.474 256 D N 2.263 122.683 120.400 0.033 0.000 2.314 256 D HA -0.063 4.577 4.640 0.000 0.000 0.252 256 D C 0.816 177.127 176.300 0.018 0.000 1.295 256 D CA -0.103 53.924 54.000 0.045 0.000 0.995 256 D CB 0.185 41.045 40.800 0.100 0.000 1.125 256 D HN 0.647 nan 8.370 nan 0.000 0.537 257 E N -0.730 119.488 120.200 0.030 0.000 2.072 257 E HA -0.202 4.148 4.350 0.000 0.000 0.191 257 E C 1.118 177.735 176.600 0.028 0.000 0.985 257 E CA 1.053 57.462 56.400 0.015 0.000 0.801 257 E CB 0.041 29.752 29.700 0.018 0.000 0.750 257 E HN 0.360 nan 8.360 nan 0.000 0.452 258 D N -0.203 120.253 120.400 0.093 0.000 2.097 258 D HA -0.110 4.530 4.640 0.000 0.000 0.197 258 D C 1.879 178.187 176.300 0.012 0.000 0.984 258 D CA 1.276 55.390 54.000 0.191 0.000 0.826 258 D CB -0.600 40.383 40.800 0.306 0.000 0.973 258 D HN 0.347 nan 8.370 nan 0.000 0.460 259 G N 1.222 109.938 108.800 -0.141 0.000 2.446 259 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 259 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 259 G C 1.701 176.389 174.900 -0.353 0.000 1.168 259 G CA 0.486 45.248 45.100 -0.562 0.000 0.771 259 G HN 0.234 nan 8.290 nan 0.000 0.551 260 R N 0.258 120.628 120.500 -0.218 0.000 2.096 260 R HA -0.035 4.305 4.340 0.000 0.000 0.235 260 R C 2.893 179.015 176.300 -0.296 0.000 1.127 260 R CA 1.338 57.308 56.100 -0.216 0.000 0.968 260 R CB -0.469 29.751 30.300 -0.133 0.000 0.861 260 R HN 0.443 nan 8.270 nan 0.000 0.440 261 S N 1.199 116.786 115.700 -0.187 0.000 2.355 261 S HA -0.109 4.361 4.470 0.000 0.000 0.222 261 S C 1.947 176.465 174.600 -0.137 0.000 1.031 261 S CA 0.893 59.026 58.200 -0.111 0.000 0.993 261 S CB -0.108 63.146 63.200 0.091 0.000 0.859 261 S HN 0.251 nan 8.310 nan 0.000 0.453 262 L N 1.313 122.324 121.223 -0.353 0.000 2.093 262 L HA 0.145 4.485 4.340 0.000 0.000 0.208 262 L C 2.136 178.887 176.870 -0.198 0.000 1.085 262 L CA 1.642 56.160 54.840 -0.536 0.000 0.755 262 L CB -0.871 40.533 42.059 -1.091 0.000 0.904 262 L HN 0.467 nan 8.230 nan 0.000 0.435 263 L N -1.088 120.056 121.223 -0.131 0.000 2.027 263 L HA -0.138 4.202 4.340 0.000 0.000 0.206 263 L C 2.606 179.415 176.870 -0.103 0.000 1.074 263 L CA 2.107 56.934 54.840 -0.022 0.000 0.745 263 L CB -1.023 40.964 42.059 -0.121 0.000 0.898 263 L HN 0.371 nan 8.230 nan 0.000 0.433 264 S N -1.236 114.279 115.700 -0.308 0.000 2.399 264 S HA -0.222 4.248 4.470 0.000 0.000 0.231 264 S C 1.949 176.443 174.600 -0.177 0.000 1.022 264 S CA 1.488 59.446 58.200 -0.404 0.000 0.983 264 S CB -0.181 62.618 63.200 -0.668 0.000 0.803 264 S HN 0.655 nan 8.310 nan 0.000 0.480 265 Q N -0.325 119.407 119.800 -0.114 0.000 2.123 265 Q HA 0.083 4.423 4.340 0.000 0.000 0.199 265 Q C 2.184 178.206 176.000 0.037 0.000 0.966 265 Q CA 1.101 56.894 55.803 -0.017 0.000 0.845 265 Q CB -0.117 28.635 28.738 0.023 0.000 0.907 265 Q HN 0.562 nan 8.270 nan 0.000 0.439 266 M N -0.013 119.592 119.600 0.010 0.000 2.319 266 M HA -0.074 4.406 4.480 0.000 0.000 0.265 266 M C 0.876 177.173 176.300 -0.006 0.000 1.068 266 M CA 1.052 56.371 55.300 0.032 0.000 1.118 266 M CB 0.303 32.924 32.600 0.035 0.000 1.395 266 M HN 0.132 nan 8.290 nan 0.000 0.435 267 L N -0.723 120.453 121.223 -0.077 0.000 3.034 267 L HA 0.184 4.524 4.340 0.000 0.000 0.245 267 L C 0.308 177.182 176.870 0.005 0.000 1.295 267 L CA -0.325 54.379 54.840 -0.226 0.000 1.068 267 L CB -0.701 41.148 42.059 -0.350 0.000 1.426 267 L HN 0.222 nan 8.230 nan 0.000 0.531 268 H N -1.076 117.984 119.070 -0.018 0.000 2.722 268 H HA 0.020 4.576 4.556 0.000 0.000 0.328 268 H C 0.609 175.876 175.328 -0.102 0.000 1.067 268 H CA -0.504 55.509 56.048 -0.058 0.000 1.447 268 H CB 1.024 30.768 29.762 -0.030 0.000 1.469 268 H HN 0.106 nan 8.280 nan 0.000 0.544 269 Y N 1.789 122.141 120.300 0.086 0.000 2.053 269 Y HA -0.277 4.273 4.550 0.000 0.000 0.277 269 Y C 1.546 176.507 175.900 -1.564 0.000 1.159 269 Y CA 1.660 59.329 58.100 -0.719 0.000 1.125 269 Y CB -0.301 37.834 38.460 -0.541 0.000 0.969 269 Y HN 0.677 nan 8.280 nan 0.000 0.492 270 D N 0.729 120.314 120.400 -1.358 0.000 2.412 270 D HA -0.022 4.618 4.640 0.000 0.000 0.257 270 D C -1.912 174.049 176.300 -0.565 0.000 1.217 270 D CA -1.280 52.088 54.000 -1.054 0.000 0.897 270 D CB 1.239 41.655 40.800 -0.639 0.000 1.132 270 D HN 0.064 nan 8.370 nan 0.000 0.493 271 P HA -0.134 nan 4.420 nan 0.000 0.215 271 P C 1.051 178.319 177.300 -0.052 0.000 1.153 271 P CA 0.888 63.938 63.100 -0.083 0.000 0.853 271 P CB 0.302 32.025 31.700 0.037 0.000 0.788 272 N N -0.348 118.331 118.700 -0.034 0.000 2.084 272 N HA -0.136 4.604 4.740 0.000 0.000 0.190 272 N C 1.343 176.848 175.510 -0.007 0.000 1.030 272 N CA 1.201 54.250 53.050 -0.001 0.000 0.849 272 N CB -0.483 38.020 38.487 0.026 0.000 1.012 272 N HN 0.174 nan 8.380 nan 0.000 0.423 273 K N 1.130 121.491 120.400 -0.065 0.000 2.459 273 K HA 0.046 4.366 4.320 0.000 0.000 0.193 273 K C 0.716 177.375 176.600 0.098 0.000 1.030 273 K CA -0.113 56.188 56.287 0.024 0.000 1.026 273 K CB 0.082 32.619 32.500 0.062 0.000 0.809 273 K HN 0.213 nan 8.250 nan 0.000 0.504 274 R N 1.521 122.028 120.500 0.011 0.000 2.491 274 R HA 0.147 4.487 4.340 0.000 0.000 0.283 274 R C 0.106 176.469 176.300 0.105 0.000 1.072 274 R CA -0.133 56.021 56.100 0.090 0.000 1.048 274 R CB 0.329 30.671 30.300 0.069 0.000 0.983 274 R HN 0.048 nan 8.270 nan 0.000 0.450 275 I N 3.271 123.914 120.570 0.123 0.000 2.696 275 I HA 0.007 4.177 4.170 0.000 0.000 0.284 275 I C 0.126 176.316 176.117 0.122 0.000 1.129 275 I CA 0.191 61.563 61.300 0.121 0.000 1.410 275 I CB 0.930 39.006 38.000 0.127 0.000 1.399 275 I HN 0.851 nan 8.210 nan 0.000 0.579 276 S N 5.674 121.447 115.700 0.122 0.000 2.632 276 S HA 0.430 4.900 4.470 0.000 0.000 0.271 276 S C 1.010 175.699 174.600 0.148 0.000 1.260 276 S CA -0.182 58.098 58.200 0.134 0.000 1.010 276 S CB 1.700 64.973 63.200 0.121 0.000 0.965 276 S HN 0.828 nan 8.310 nan 0.000 0.534 277 A N 1.709 124.631 122.820 0.170 0.000 1.908 277 A HA -0.111 4.209 4.320 0.000 0.000 0.218 277 A C 2.175 179.821 177.584 0.103 0.000 1.181 277 A CA 1.781 53.895 52.037 0.130 0.000 0.627 277 A CB -0.896 18.172 19.000 0.113 0.000 0.818 277 A HN 0.935 nan 8.150 nan 0.000 0.445 278 K N -0.394 120.072 120.400 0.111 0.000 1.985 278 K HA -0.122 4.198 4.320 0.000 0.000 0.210 278 K C 2.266 178.936 176.600 0.116 0.000 1.047 278 K CA 1.285 57.629 56.287 0.095 0.000 0.932 278 K CB -0.404 32.153 32.500 0.096 0.000 0.716 278 K HN 0.353 nan 8.250 nan 0.000 0.439 279 A N 1.158 124.055 122.820 0.127 0.000 1.927 279 A HA -0.214 4.106 4.320 0.000 0.000 0.220 279 A C 2.301 180.005 177.584 0.200 0.000 1.185 279 A CA 2.328 54.453 52.037 0.146 0.000 0.639 279 A CB -0.910 18.171 19.000 0.136 0.000 0.820 279 A HN 0.534 nan 8.150 nan 0.000 0.451 280 A N -0.912 122.033 122.820 0.208 0.000 2.067 280 A HA 0.107 4.427 4.320 0.000 0.000 0.219 280 A C 1.990 179.813 177.584 0.400 0.000 1.158 280 A CA 1.192 53.404 52.037 0.292 0.000 0.661 280 A CB -0.480 18.660 19.000 0.232 0.000 0.801 280 A HN 0.488 nan 8.150 nan 0.000 0.452 281 L N -1.394 119.977 121.223 0.247 0.000 2.478 281 L HA -0.026 4.314 4.340 0.000 0.000 0.223 281 L C 2.268 179.359 176.870 0.368 0.000 1.140 281 L CA 0.703 55.673 54.840 0.217 0.000 0.842 281 L CB -0.083 42.001 42.059 0.042 0.000 0.953 281 L HN 0.422 nan 8.230 nan 0.000 0.452 282 A N -2.502 120.516 122.820 0.330 0.000 2.465 282 A HA 0.050 4.370 4.320 0.000 0.000 0.255 282 A C 0.571 178.326 177.584 0.286 0.000 1.274 282 A CA -0.303 51.895 52.037 0.269 0.000 0.920 282 A CB -0.354 18.750 19.000 0.175 0.000 1.033 282 A HN 0.241 nan 8.150 nan 0.000 0.516 283 H N 0.866 120.123 119.070 0.313 0.000 2.652 283 H HA 0.158 4.714 4.556 0.000 0.000 0.349 283 H C -1.911 173.523 175.328 0.177 0.000 1.099 283 H CA -1.290 54.890 56.048 0.219 0.000 1.417 283 H CB 1.410 31.295 29.762 0.205 0.000 1.457 283 H HN -0.006 nan 8.280 nan 0.000 0.568 284 P HA -0.176 nan 4.420 nan 0.000 0.221 284 P C 1.393 178.781 177.300 0.146 0.000 1.145 284 P CA 0.789 63.903 63.100 0.024 0.000 0.795 284 P CB -0.198 31.442 31.700 -0.101 0.000 0.775 285 F N -0.396 119.653 119.950 0.164 0.000 2.147 285 F HA -0.199 4.328 4.527 0.000 0.000 0.301 285 F C 1.483 177.094 175.800 -0.316 0.000 1.084 285 F CA 1.545 59.444 58.000 -0.169 0.000 1.268 285 F CB -0.693 38.012 39.000 -0.491 0.000 1.009 285 F HN -0.153 nan 8.300 nan 0.000 0.486 286 F N -0.221 119.720 119.950 -0.015 0.000 2.776 286 F HA 0.053 4.580 4.527 0.000 0.000 0.300 286 F C 2.093 177.721 175.800 -0.287 0.000 1.116 286 F CA -0.028 57.794 58.000 -0.297 0.000 1.375 286 F CB -0.862 37.987 39.000 -0.252 0.000 1.109 286 F HN -0.108 nan 8.300 nan 0.000 0.585 287 Q N 0.849 120.639 119.800 -0.017 0.000 2.156 287 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 287 Q C 0.972 176.918 176.000 -0.089 0.000 0.995 287 Q CA 1.967 57.748 55.803 -0.037 0.000 0.877 287 Q CB -0.708 28.017 28.738 -0.023 0.000 0.920 287 Q HN 0.586 nan 8.270 nan 0.000 0.416 288 D N -0.862 119.457 120.400 -0.135 0.000 2.643 288 D HA 0.101 4.741 4.640 0.000 0.000 0.244 288 D C -0.090 176.108 176.300 -0.170 0.000 1.257 288 D CA -0.244 53.677 54.000 -0.133 0.000 0.831 288 D CB 0.129 40.862 40.800 -0.113 0.000 1.043 288 D HN -0.103 nan 8.370 nan 0.000 0.488 289 V N 1.686 121.466 119.914 -0.224 0.000 2.583 289 V HA 0.354 4.474 4.120 0.000 0.000 0.287 289 V C 0.374 176.369 176.094 -0.165 0.000 1.051 289 V CA 0.394 62.547 62.300 -0.244 0.000 1.010 289 V CB 1.253 32.821 31.823 -0.425 0.000 0.988 289 V HN 0.539 nan 8.190 nan 0.000 0.478 290 T N 3.187 117.677 114.554 -0.107 0.000 2.773 290 T HA 0.500 4.850 4.350 0.000 0.000 0.278 290 T C -0.480 174.205 174.700 -0.024 0.000 1.011 290 T CA -0.837 61.229 62.100 -0.056 0.000 1.014 290 T CB 1.564 70.403 68.868 -0.049 0.000 1.293 290 T HN 0.657 nan 8.240 nan 0.000 0.554 291 K N 1.898 122.294 120.400 -0.006 0.000 2.499 291 K HA 0.450 4.770 4.320 0.000 0.000 0.215 291 K C -2.569 174.024 176.600 -0.012 0.000 1.041 291 K CA -1.806 54.486 56.287 0.009 0.000 1.031 291 K CB 0.204 32.721 32.500 0.029 0.000 1.479 291 K HN 0.397 nan 8.250 nan 0.000 0.518 292 P HA 0.027 nan 4.420 nan 0.000 0.272 292 P C -0.861 176.416 177.300 -0.039 0.000 1.230 292 P CA -0.592 62.484 63.100 -0.040 0.000 0.788 292 P CB 0.830 32.495 31.700 -0.058 0.000 0.949 293 V N 3.222 123.123 119.914 -0.022 0.000 2.465 293 V HA 0.295 4.415 4.120 0.000 0.000 0.279 293 V C -1.801 174.291 176.094 -0.004 0.000 1.045 293 V CA -1.582 60.707 62.300 -0.018 0.000 0.938 293 V CB 0.652 32.465 31.823 -0.017 0.000 0.986 293 V HN 0.629 nan 8.190 nan 0.000 0.467 294 P HA 0.040 nan 4.420 nan 0.000 0.271 294 P C -0.440 176.939 177.300 0.132 0.000 1.216 294 P CA -0.171 62.958 63.100 0.047 0.000 0.776 294 P CB 0.425 32.038 31.700 -0.145 0.000 0.881 295 H N 4.331 123.499 119.070 0.164 0.000 3.205 295 H HA 0.233 4.789 4.556 0.000 0.000 0.262 295 H C -0.428 175.014 175.328 0.190 0.000 1.333 295 H CA 0.111 56.240 56.048 0.135 0.000 1.499 295 H CB -0.607 29.223 29.762 0.115 0.000 1.609 295 H HN 0.311 nan 8.280 nan 0.000 0.498 296 L N 3.540 124.792 121.223 0.049 0.000 2.376 296 L HA 0.796 5.136 4.340 0.000 0.000 0.267 296 L C 0.777 177.659 176.870 0.020 0.000 1.035 296 L CA -0.628 54.267 54.840 0.093 0.000 0.800 296 L CB 1.326 43.331 42.059 -0.091 0.000 1.290 296 L HN 0.671 nan 8.230 nan 0.000 0.462 297 R N 0.000 120.560 120.500 0.100 0.000 2.786 297 R HA 0.000 4.340 4.340 0.000 0.000 0.208 297 R CA 0.000 nan 56.100 nan 0.000 0.921 297 R CB 0.000 nan 30.300 nan 0.000 0.687 297 R HN 0.000 nan 8.270 nan 0.000 0.535