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 3kbp_1_B DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITDGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.337 176.300 0.061 0.000 0.893 9 R CA 0.000 56.195 56.100 0.158 0.000 0.921 9 R CB 0.000 30.373 30.300 0.121 0.000 0.687 10 D N 3.317 123.712 120.400 -0.008 0.000 2.389 10 D HA 0.185 4.823 4.640 -0.002 0.000 0.247 10 D C 0.502 176.636 176.300 -0.276 0.000 1.128 10 D CA 0.240 54.182 54.000 -0.098 0.000 0.884 10 D CB 0.743 41.597 40.800 0.090 0.000 1.194 10 D HN 0.003 nan 8.370 nan 0.000 0.441 11 M N 4.258 123.475 119.600 -0.637 0.000 2.255 11 M HA 0.020 4.499 4.480 -0.002 0.000 0.356 11 M C -1.817 174.402 176.300 -0.135 0.000 1.338 11 M CA -0.658 54.144 55.300 -0.830 0.000 0.962 11 M CB -0.116 31.905 32.600 -0.965 0.000 1.877 11 M HN 0.087 nan 8.290 nan 0.000 0.463 12 P HA 0.030 nan 4.420 nan 0.000 0.273 12 P C 0.459 177.905 177.300 0.244 0.000 1.250 12 P CA -0.190 62.979 63.100 0.117 0.000 0.793 12 P CB 0.757 32.520 31.700 0.106 0.000 1.011 13 L N 0.391 121.737 121.223 0.205 0.000 2.127 13 L HA -0.181 4.158 4.340 -0.002 0.000 0.211 13 L C 2.154 179.181 176.870 0.262 0.000 1.089 13 L CA 1.896 56.870 54.840 0.223 0.000 0.757 13 L CB -0.977 41.129 42.059 0.078 0.000 0.899 13 L HN 0.489 nan 8.230 nan 0.000 0.434 14 D N -0.910 119.590 120.400 0.166 0.000 2.224 14 D HA -0.093 4.545 4.640 -0.002 0.000 0.205 14 D C 0.764 177.121 176.300 0.095 0.000 0.965 14 D CA 0.237 54.310 54.000 0.122 0.000 0.852 14 D CB -0.275 40.575 40.800 0.083 0.000 0.947 14 D HN 0.164 nan 8.370 nan 0.000 0.494 15 S N 2.832 118.560 115.700 0.047 0.000 2.953 15 S HA -0.111 4.358 4.470 -0.002 0.000 0.348 15 S C 1.235 175.770 174.600 -0.109 0.000 1.215 15 S CA 0.470 58.595 58.200 -0.126 0.000 1.019 15 S CB 0.568 63.486 63.200 -0.470 0.000 0.726 15 S HN 0.404 nan 8.310 nan 0.000 0.503 16 D N 2.965 123.322 120.400 -0.072 0.000 2.239 16 D HA -0.145 4.494 4.640 -0.002 0.000 0.202 16 D C 1.589 177.872 176.300 -0.030 0.000 0.993 16 D CA 0.928 54.914 54.000 -0.022 0.000 0.874 16 D CB -0.401 40.394 40.800 -0.009 0.000 0.922 16 D HN 0.393 nan 8.370 nan 0.000 0.464 17 V N -0.417 119.399 119.914 -0.164 0.000 2.427 17 V HA -0.171 3.948 4.120 -0.002 0.000 0.248 17 V C 1.445 177.558 176.094 0.031 0.000 1.051 17 V CA 1.092 63.303 62.300 -0.148 0.000 1.048 17 V CB -0.598 30.992 31.823 -0.388 0.000 0.666 17 V HN -0.000 nan 8.190 nan 0.000 0.456 18 F N 0.867 120.832 119.950 0.024 0.000 2.773 18 F HA 0.339 4.864 4.527 -0.002 0.000 0.304 18 F C 1.326 177.158 175.800 0.053 0.000 1.129 18 F CA -0.668 57.356 58.000 0.040 0.000 1.378 18 F CB -0.978 38.025 39.000 0.004 0.000 1.095 18 F HN 0.058 nan 8.300 nan 0.000 0.565 19 R N 0.326 120.954 120.500 0.214 0.000 2.623 19 R HA 0.212 4.550 4.340 -0.002 0.000 0.271 19 R C -0.132 176.253 176.300 0.141 0.000 1.043 19 R CA -0.238 55.953 56.100 0.151 0.000 1.083 19 R CB 1.077 31.441 30.300 0.107 0.000 0.974 19 R HN -0.011 nan 8.270 nan 0.000 0.436 20 V N 5.864 125.847 119.914 0.115 0.000 2.406 20 V HA 0.251 4.370 4.120 -0.002 0.000 0.272 20 V C -1.834 174.314 176.094 0.090 0.000 1.043 20 V CA -2.147 60.214 62.300 0.102 0.000 0.915 20 V CB 1.061 32.934 31.823 0.084 0.000 0.988 20 V HN 0.698 nan 8.190 nan 0.000 0.466 21 P HA 0.162 nan 4.420 nan 0.000 0.262 21 P C -2.618 174.722 177.300 0.066 0.000 1.182 21 P CA -0.648 62.500 63.100 0.080 0.000 0.761 21 P CB -0.029 31.725 31.700 0.091 0.000 0.795 22 P HA 0.290 nan 4.420 nan 0.000 0.271 22 P C 0.128 177.460 177.300 0.054 0.000 1.218 22 P CA 0.503 63.636 63.100 0.055 0.000 0.780 22 P CB 0.739 32.468 31.700 0.047 0.000 0.901 23 G N 1.182 110.023 108.800 0.069 0.000 2.453 23 G HA2 0.009 3.968 3.960 -0.002 0.000 0.665 23 G HA3 0.009 3.968 3.960 -0.002 0.000 0.665 23 G C -1.899 173.067 174.900 0.109 0.000 1.411 23 G CA -1.010 44.141 45.100 0.084 0.000 0.889 23 G HN 0.536 nan 8.290 nan 0.000 0.651 24 Y N 3.063 123.387 120.300 0.040 0.000 2.436 24 Y HA 0.466 5.015 4.550 -0.002 0.000 0.336 24 Y C 1.240 177.177 175.900 0.062 0.000 1.049 24 Y CA 0.753 58.883 58.100 0.049 0.000 1.294 24 Y CB 0.315 38.799 38.460 0.040 0.000 1.179 24 Y HN 0.982 nan 8.280 nan 0.000 0.520 25 N N 3.769 122.119 118.700 -0.583 0.000 2.708 25 N HA -0.213 4.526 4.740 -0.002 0.000 0.255 25 N C -1.341 174.093 175.510 -0.127 0.000 1.046 25 N CA 0.257 53.040 53.050 -0.446 0.000 0.715 25 N CB -0.751 37.348 38.487 -0.648 0.000 0.895 25 N HN 0.792 nan 8.380 nan 0.000 0.545 26 A N 2.075 124.865 122.820 -0.049 0.000 2.309 26 A HA 0.436 4.755 4.320 -0.002 0.000 0.290 26 A C -1.952 175.668 177.584 0.060 0.000 1.206 26 A CA -1.123 50.923 52.037 0.016 0.000 0.850 26 A CB 0.556 19.577 19.000 0.035 0.000 1.118 26 A HN 0.244 nan 8.150 nan 0.000 0.523 27 P HA 0.012 nan 4.420 nan 0.000 0.258 27 P C -0.577 176.828 177.300 0.175 0.000 1.187 27 P CA 0.605 63.789 63.100 0.141 0.000 0.767 27 P CB 0.308 31.942 31.700 -0.110 0.000 0.770 28 Q N 1.907 121.838 119.800 0.218 0.000 2.486 28 Q HA 0.367 4.706 4.340 -0.002 0.000 0.274 28 Q C -0.144 175.986 176.000 0.215 0.000 1.076 28 Q CA -0.969 54.947 55.803 0.190 0.000 0.872 28 Q CB 0.901 29.726 28.738 0.145 0.000 1.383 28 Q HN 0.272 nan 8.270 nan 0.000 0.478 29 Q N -1.257 118.650 119.800 0.179 0.000 2.461 29 Q HA -0.147 4.192 4.340 -0.002 0.000 0.273 29 Q C -0.638 175.513 176.000 0.252 0.000 1.163 29 Q CA 0.478 56.386 55.803 0.174 0.000 0.929 29 Q CB -2.011 26.819 28.738 0.153 0.000 1.334 29 Q HN 0.477 nan 8.270 nan 0.000 0.499 30 V N 1.386 121.402 119.914 0.170 0.000 2.694 30 V HA 0.087 4.206 4.120 -0.002 0.000 0.306 30 V C 0.373 176.519 176.094 0.088 0.000 1.054 30 V CA 1.219 63.554 62.300 0.057 0.000 1.161 30 V CB 0.060 31.681 31.823 -0.337 0.000 0.916 30 V HN 0.484 nan 8.190 nan 0.000 0.490 31 H N 2.673 121.709 119.070 -0.056 0.000 3.129 31 H HA 0.718 5.272 4.556 -0.002 0.000 0.342 31 H C -0.915 174.439 175.328 0.045 0.000 1.092 31 H CA -1.059 54.987 56.048 -0.003 0.000 1.310 31 H CB 0.949 30.784 29.762 0.122 0.000 1.932 31 H HN 0.641 nan 8.280 nan 0.000 0.507 32 I N 0.248 120.863 120.570 0.074 0.000 3.023 32 I HA 0.954 5.123 4.170 -0.002 0.000 0.312 32 I C -1.164 175.024 176.117 0.117 0.000 1.056 32 I CA -0.798 60.490 61.300 -0.020 0.000 1.033 32 I CB 2.656 40.566 38.000 -0.151 0.000 1.233 32 I HN 0.762 nan 8.210 nan 0.000 0.462 33 T N 0.716 115.286 114.554 0.026 0.000 2.749 33 T HA 0.184 4.533 4.350 -0.002 0.000 0.310 33 T C -1.146 173.529 174.700 -0.041 0.000 1.496 33 T CA -0.645 61.498 62.100 0.071 0.000 1.006 33 T CB 1.422 70.405 68.868 0.191 0.000 1.457 33 T HN 0.781 nan 8.240 nan 0.000 0.497 34 Q N 0.143 119.941 119.800 -0.003 0.000 2.311 34 Q HA 0.430 4.769 4.340 -0.002 0.000 0.272 34 Q C 1.043 176.996 176.000 -0.078 0.000 1.012 34 Q CA 0.274 56.048 55.803 -0.049 0.000 0.891 34 Q CB 0.393 29.139 28.738 0.013 0.000 1.201 34 Q HN 0.942 nan 8.270 nan 0.000 0.391 35 G N 3.283 112.002 108.800 -0.135 0.000 2.744 35 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.211 35 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.211 35 G C -0.181 174.644 174.900 -0.125 0.000 1.146 35 G CA 0.476 45.489 45.100 -0.144 0.000 0.787 35 G HN 0.797 nan 8.290 nan 0.000 0.534 36 D N -1.055 119.287 120.400 -0.097 0.000 2.784 36 D HA 0.275 4.914 4.640 -0.002 0.000 0.256 36 D C 1.064 177.347 176.300 -0.028 0.000 1.129 36 D CA -0.905 53.050 54.000 -0.073 0.000 1.102 36 D CB 0.438 41.192 40.800 -0.077 0.000 1.330 36 D HN -0.166 nan 8.370 nan 0.000 0.626 37 L N -0.194 121.023 121.223 -0.009 0.000 2.209 37 L HA 0.129 4.468 4.340 -0.002 0.000 0.207 37 L C 1.553 178.436 176.870 0.021 0.000 1.094 37 L CA 1.486 56.337 54.840 0.019 0.000 0.790 37 L CB 0.020 42.098 42.059 0.032 0.000 0.932 37 L HN 0.524 nan 8.230 nan 0.000 0.447 38 V N -4.095 115.841 119.914 0.036 0.000 3.380 38 V HA 0.649 4.768 4.120 -0.002 0.000 0.307 38 V C 1.078 177.252 176.094 0.132 0.000 1.434 38 V CA 0.410 62.764 62.300 0.089 0.000 1.075 38 V CB 0.046 31.955 31.823 0.143 0.000 0.954 38 V HN 0.421 nan 8.190 nan 0.000 0.444 39 G N 2.243 111.061 108.800 0.029 0.000 2.231 39 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.206 39 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.206 39 G C 0.687 175.481 174.900 -0.176 0.000 0.996 39 G CA -0.033 45.064 45.100 -0.006 0.000 0.645 39 G HN 0.793 nan 8.290 nan 0.000 0.498 40 R N 0.058 120.393 120.500 -0.275 0.000 3.534 40 R HA 0.750 5.089 4.340 -0.002 0.000 0.312 40 R C 0.076 176.235 176.300 -0.235 0.000 1.419 40 R CA 0.451 56.351 56.100 -0.333 0.000 1.262 40 R CB 0.393 30.413 30.300 -0.467 0.000 1.437 40 R HN 1.233 nan 8.270 nan 0.000 0.627 41 A N 1.451 124.133 122.820 -0.229 0.000 2.577 41 A HA 0.643 4.962 4.320 -0.002 0.000 0.297 41 A C -1.248 176.156 177.584 -0.300 0.000 1.060 41 A CA -0.863 51.026 52.037 -0.247 0.000 0.697 41 A CB 1.834 20.724 19.000 -0.184 0.000 1.281 41 A HN 0.218 nan 8.150 nan 0.000 0.402 42 M N 1.678 121.045 119.600 -0.388 0.000 2.572 42 M HA 0.554 5.032 4.480 -0.002 0.000 0.299 42 M C -1.170 174.920 176.300 -0.350 0.000 1.205 42 M CA -0.427 54.595 55.300 -0.464 0.000 0.876 42 M CB 1.687 33.766 32.600 -0.869 0.000 1.728 42 M HN 0.634 nan 8.290 nan 0.000 0.458 43 I N 3.979 124.387 120.570 -0.271 0.000 2.354 43 I HA 0.340 4.509 4.170 -0.002 0.000 0.286 43 I C -0.516 175.480 176.117 -0.202 0.000 1.007 43 I CA -0.679 60.509 61.300 -0.188 0.000 1.167 43 I CB 1.171 39.105 38.000 -0.111 0.000 1.320 43 I HN 0.384 nan 8.210 nan 0.000 0.458 44 I N 5.178 125.632 120.570 -0.194 0.000 2.342 44 I HA 0.362 4.531 4.170 -0.002 0.000 0.291 44 I C 0.162 176.283 176.117 0.007 0.000 1.010 44 I CA -0.146 61.045 61.300 -0.181 0.000 1.308 44 I CB 0.972 38.820 38.000 -0.254 0.000 1.400 44 I HN 0.437 nan 8.210 nan 0.000 0.488 45 S N 6.456 122.070 115.700 -0.144 0.000 2.538 45 S HA 0.765 5.233 4.470 -0.002 0.000 0.288 45 S C -0.945 173.595 174.600 -0.100 0.000 1.108 45 S CA -0.722 57.267 58.200 -0.351 0.000 0.971 45 S CB 2.024 64.734 63.200 -0.817 0.000 1.041 45 S HN 0.727 nan 8.310 nan 0.000 0.483 46 W N 0.372 121.493 121.300 -0.298 0.000 2.961 46 W HA 0.854 5.513 4.660 -0.001 0.000 0.368 46 W C -2.319 174.189 176.519 -0.018 0.000 1.213 46 W CA -1.096 56.182 57.345 -0.111 0.000 1.173 46 W CB 0.486 29.892 29.460 -0.090 0.000 1.487 46 W HN 0.433 nan 8.180 nan 0.000 0.585 47 V N 1.843 121.885 119.914 0.214 0.000 2.709 47 V HA 0.694 4.813 4.120 -0.002 0.000 0.308 47 V C -0.330 175.911 176.094 0.245 0.000 1.062 47 V CA -0.662 61.708 62.300 0.118 0.000 0.901 47 V CB 1.889 33.748 31.823 0.060 0.000 1.003 47 V HN 0.669 nan 8.190 nan 0.000 0.425 48 T N 1.978 116.696 114.554 0.274 0.000 2.829 48 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 48 T C 0.354 175.162 174.700 0.179 0.000 0.999 48 T CA -0.770 61.489 62.100 0.264 0.000 0.983 48 T CB 1.863 70.944 68.868 0.355 0.000 0.968 48 T HN 0.381 nan 8.240 nan 0.000 0.446 49 M N 0.887 120.534 119.600 0.077 0.000 2.491 49 M HA 0.148 4.627 4.480 -0.002 0.000 0.259 49 M C 0.704 177.028 176.300 0.039 0.000 1.163 49 M CA 0.284 55.572 55.300 -0.020 0.000 1.109 49 M CB -0.335 32.243 32.600 -0.037 0.000 1.353 49 M HN 0.648 nan 8.290 nan 0.000 0.500 50 D N 1.856 122.275 120.400 0.032 0.000 2.110 50 D HA -0.000 4.639 4.640 -0.002 0.000 0.202 50 D C 0.414 176.830 176.300 0.194 0.000 0.975 50 D CA 1.061 55.064 54.000 0.006 0.000 0.839 50 D CB 0.412 40.947 40.800 -0.442 0.000 0.996 50 D HN 0.522 nan 8.370 nan 0.000 0.464 51 E N -1.615 118.687 120.200 0.170 0.000 2.412 51 E HA 0.290 4.639 4.350 -0.002 0.000 0.279 51 E C -2.574 173.910 176.600 -0.194 0.000 0.984 51 E CA -1.531 54.898 56.400 0.048 0.000 0.788 51 E CB 2.069 31.801 29.700 0.053 0.000 1.277 51 E HN -0.351 nan 8.360 nan 0.000 0.455 52 P HA -0.266 nan 4.420 nan 0.000 0.222 52 P C 0.662 177.951 177.300 -0.017 0.000 1.147 52 P CA 3.166 65.808 63.100 -0.764 0.000 0.958 52 P CB -0.263 31.051 31.700 -0.643 0.000 0.788 53 G N -2.277 106.528 108.800 0.008 0.000 2.782 53 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.228 53 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.228 53 G C -0.282 174.726 174.900 0.180 0.000 1.372 53 G CA -0.252 44.924 45.100 0.125 0.000 0.862 53 G HN 0.426 nan 8.290 nan 0.000 0.547 54 S N -1.010 114.796 115.700 0.177 0.000 2.508 54 S HA 0.627 5.096 4.470 -0.002 0.000 0.284 54 S C 1.113 175.904 174.600 0.319 0.000 1.192 54 S CA 0.489 58.807 58.200 0.196 0.000 1.070 54 S CB 1.201 64.487 63.200 0.143 0.000 1.004 54 S HN 1.328 nan 8.310 nan 0.000 0.493 55 S N 3.396 119.301 115.700 0.342 0.000 2.679 55 S HA 0.346 4.815 4.470 -0.002 0.000 0.233 55 S C 0.558 175.411 174.600 0.421 0.000 0.951 55 S CA -0.240 58.230 58.200 0.449 0.000 0.973 55 S CB -0.295 63.063 63.200 0.264 0.000 0.778 55 S HN 0.837 nan 8.310 nan 0.000 0.477 56 A N 1.197 124.203 122.820 0.309 0.000 2.322 56 A HA 0.685 5.003 4.320 -0.002 0.000 0.269 56 A C -0.192 177.517 177.584 0.208 0.000 1.094 56 A CA -0.352 51.824 52.037 0.232 0.000 0.807 56 A CB 0.603 19.700 19.000 0.162 0.000 1.047 56 A HN 0.233 nan 8.150 nan 0.000 0.487 57 V N 2.108 122.141 119.914 0.198 0.000 2.638 57 V HA 0.449 4.568 4.120 -0.002 0.000 0.306 57 V C 0.051 176.319 176.094 0.289 0.000 1.052 57 V CA -0.684 61.716 62.300 0.166 0.000 0.885 57 V CB 1.674 33.578 31.823 0.134 0.000 0.999 57 V HN 0.945 nan 8.190 nan 0.000 0.424 58 R N 3.405 124.086 120.500 0.301 0.000 2.346 58 R HA 0.633 4.972 4.340 -0.002 0.000 0.311 58 R C -1.572 175.055 176.300 0.544 0.000 0.983 58 R CA -0.369 55.956 56.100 0.377 0.000 0.880 58 R CB 1.471 31.969 30.300 0.331 0.000 1.100 58 R HN 0.823 nan 8.270 nan 0.000 0.453 59 Y N 1.374 121.912 120.300 0.397 0.000 2.597 59 Y HA 0.724 5.273 4.550 -0.002 0.000 0.340 59 Y C -1.692 174.529 175.900 0.535 0.000 1.097 59 Y CA -1.587 56.707 58.100 0.324 0.000 1.037 59 Y CB 0.983 39.562 38.460 0.198 0.000 1.305 59 Y HN 0.712 nan 8.280 nan 0.000 0.463 60 W N 0.556 122.070 121.300 0.357 0.000 3.059 60 W HA 0.732 5.391 4.660 -0.003 0.000 0.329 60 W C -1.728 174.958 176.519 0.278 0.000 1.246 60 W CA -1.023 56.462 57.345 0.232 0.000 1.190 60 W CB 0.577 30.089 29.460 0.087 0.000 1.423 60 W HN 0.842 nan 8.180 nan 0.000 0.571 61 S N -0.241 115.585 115.700 0.209 0.000 2.616 61 S HA 0.240 4.709 4.470 -0.002 0.000 0.277 61 S C 0.650 175.276 174.600 0.043 0.000 1.234 61 S CA 0.198 58.223 58.200 -0.291 0.000 1.028 61 S CB 1.980 64.947 63.200 -0.389 0.000 0.988 61 S HN 0.794 nan 8.310 nan 0.000 0.522 62 E N 1.832 121.989 120.200 -0.071 0.000 2.038 62 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 62 E C 1.793 178.474 176.600 0.135 0.000 1.000 62 E CA 1.999 58.486 56.400 0.144 0.000 0.803 62 E CB -0.204 29.520 29.700 0.041 0.000 0.750 62 E HN 0.851 nan 8.360 nan 0.000 0.448 63 K N 0.662 121.088 120.400 0.043 0.000 1.963 63 K HA -0.149 4.170 4.320 -0.002 0.000 0.216 63 K C 1.250 177.889 176.600 0.066 0.000 1.045 63 K CA 1.499 57.812 56.287 0.044 0.000 0.954 63 K CB -0.596 31.913 32.500 0.016 0.000 0.732 63 K HN -0.011 nan 8.250 nan 0.000 0.442 64 N N 1.325 120.066 118.700 0.067 0.000 2.555 64 N HA 0.032 4.771 4.740 -0.002 0.000 0.244 64 N C -0.002 175.587 175.510 0.132 0.000 1.114 64 N CA -0.182 52.916 53.050 0.079 0.000 0.963 64 N CB 0.927 39.459 38.487 0.074 0.000 1.276 64 N HN 0.492 nan 8.380 nan 0.000 0.510 65 G N 2.776 111.644 108.800 0.114 0.000 3.229 65 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.214 65 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.214 65 G C 0.661 175.553 174.900 -0.013 0.000 1.256 65 G CA -0.327 44.835 45.100 0.104 0.000 1.042 65 G HN 0.610 nan 8.290 nan 0.000 0.497 66 R N 1.044 121.578 120.500 0.057 0.000 2.343 66 R HA 0.162 4.501 4.340 -0.002 0.000 0.326 66 R C -0.054 176.266 176.300 0.033 0.000 1.055 66 R CA -0.220 55.886 56.100 0.009 0.000 0.961 66 R CB 0.180 30.497 30.300 0.028 0.000 0.978 66 R HN 0.101 nan 8.270 nan 0.000 0.443 67 K N 4.546 124.910 120.400 -0.060 0.000 2.339 67 K HA 0.159 4.478 4.320 -0.002 0.000 0.286 67 K C -0.164 176.397 176.600 -0.065 0.000 1.050 67 K CA -0.005 56.270 56.287 -0.020 0.000 0.956 67 K CB 1.169 33.562 32.500 -0.178 0.000 0.990 67 K HN 0.448 nan 8.250 nan 0.000 0.475 68 R N 1.991 122.381 120.500 -0.184 0.000 2.892 68 R HA 0.575 4.914 4.340 -0.002 0.000 0.265 68 R C -0.499 175.700 176.300 -0.170 0.000 1.025 68 R CA -0.745 55.197 56.100 -0.263 0.000 0.982 68 R CB 1.531 31.549 30.300 -0.470 0.000 1.185 68 R HN 0.459 nan 8.270 nan 0.000 0.484 69 I N 0.865 121.446 120.570 0.017 0.000 2.545 69 I HA 0.547 4.716 4.170 -0.002 0.000 0.292 69 I C -0.787 175.478 176.117 0.246 0.000 1.040 69 I CA -0.805 60.593 61.300 0.164 0.000 1.068 69 I CB 2.166 40.236 38.000 0.117 0.000 1.251 69 I HN 0.642 nan 8.210 nan 0.000 0.424 70 A N 6.300 129.302 122.820 0.303 0.000 2.355 70 A HA 0.688 5.007 4.320 -0.002 0.000 0.317 70 A C -0.872 176.816 177.584 0.173 0.000 1.094 70 A CA -0.658 51.515 52.037 0.228 0.000 0.764 70 A CB 1.535 20.653 19.000 0.195 0.000 1.230 70 A HN 0.505 nan 8.150 nan 0.000 0.448 71 K N 1.416 121.894 120.400 0.130 0.000 2.206 71 K HA 0.614 4.933 4.320 -0.002 0.000 0.264 71 K C 0.386 177.047 176.600 0.102 0.000 0.967 71 K CA 0.049 56.411 56.287 0.124 0.000 0.844 71 K CB 1.676 34.233 32.500 0.095 0.000 1.099 71 K HN 0.924 nan 8.250 nan 0.000 0.441 72 G N 1.893 110.767 108.800 0.123 0.000 2.890 72 G HA2 0.387 4.346 3.960 -0.002 0.000 0.189 72 G HA3 0.387 4.346 3.960 -0.002 0.000 0.189 72 G C -0.818 174.103 174.900 0.035 0.000 1.342 72 G CA -0.068 45.075 45.100 0.073 0.000 1.026 72 G HN 0.366 nan 8.290 nan 0.000 0.579 73 K N -0.216 120.177 120.400 -0.011 0.000 2.435 73 K HA 0.491 4.810 4.320 -0.002 0.000 0.251 73 K C -1.323 175.199 176.600 -0.130 0.000 0.954 73 K CA -0.691 55.573 56.287 -0.039 0.000 0.820 73 K CB 2.075 34.563 32.500 -0.020 0.000 1.292 73 K HN 0.489 nan 8.250 nan 0.000 0.436 74 M N 2.214 121.715 119.600 -0.165 0.000 2.456 74 M HA 0.407 4.886 4.480 -0.002 0.000 0.324 74 M C -1.089 175.102 176.300 -0.181 0.000 1.124 74 M CA -0.162 54.935 55.300 -0.338 0.000 0.959 74 M CB 1.616 33.947 32.600 -0.449 0.000 1.692 74 M HN 0.676 nan 8.290 nan 0.000 0.444 75 S N 2.308 117.908 115.700 -0.166 0.000 2.685 75 S HA 0.957 5.426 4.470 -0.002 0.000 0.282 75 S C -0.721 173.879 174.600 -0.001 0.000 1.159 75 S CA -0.574 57.625 58.200 -0.003 0.000 0.833 75 S CB 2.016 65.293 63.200 0.129 0.000 1.151 75 S HN 0.856 nan 8.310 nan 0.000 0.485 76 T N -1.301 113.272 114.554 0.032 0.000 2.853 76 T HA 0.758 5.107 4.350 -0.002 0.000 0.311 76 T C -1.435 173.172 174.700 -0.155 0.000 1.307 76 T CA -0.824 61.223 62.100 -0.088 0.000 1.019 76 T CB 1.155 69.955 68.868 -0.113 0.000 1.264 76 T HN 1.441 nan 8.240 nan 0.000 0.497 77 Y N -1.100 118.941 120.300 -0.431 0.000 2.644 77 Y HA 0.863 5.411 4.550 -0.002 0.000 0.338 77 Y C -1.113 174.626 175.900 -0.268 0.000 1.119 77 Y CA -1.529 56.258 58.100 -0.521 0.000 1.060 77 Y CB 1.529 39.302 38.460 -1.145 0.000 1.294 77 Y HN 0.828 nan 8.280 nan 0.000 0.472 78 R N 1.276 121.692 120.500 -0.140 0.000 2.599 78 R HA 0.407 4.746 4.340 -0.002 0.000 0.295 78 R C -0.951 175.461 176.300 0.185 0.000 0.963 78 R CA -0.682 55.339 56.100 -0.132 0.000 0.883 78 R CB 2.026 32.260 30.300 -0.111 0.000 1.171 78 R HN 0.813 nan 8.270 nan 0.000 0.450 79 F N 1.566 121.631 119.950 0.192 0.000 2.403 79 F HA 0.199 4.725 4.527 -0.002 0.000 0.263 79 F C 0.906 176.860 175.800 0.257 0.000 1.020 79 F CA 0.657 58.838 58.000 0.302 0.000 1.091 79 F CB -0.071 39.136 39.000 0.345 0.000 1.141 79 F HN 0.483 nan 8.300 nan 0.000 0.633 80 F N 1.086 121.030 119.950 -0.009 0.000 2.083 80 F HA 0.208 4.733 4.527 -0.002 0.000 0.225 80 F C 1.169 176.960 175.800 -0.015 0.000 1.146 80 F CA 0.303 58.210 58.000 -0.155 0.000 1.267 80 F CB -0.809 38.128 39.000 -0.104 0.000 1.684 80 F HN 0.046 nan 8.300 nan 0.000 0.436 81 N N 0.040 118.658 118.700 -0.136 0.000 2.279 81 N HA 0.040 4.779 4.740 -0.002 0.000 0.226 81 N C -0.739 174.789 175.510 0.030 0.000 1.126 81 N CA -0.183 52.726 53.050 -0.236 0.000 0.846 81 N CB -0.834 37.473 38.487 -0.300 0.000 1.050 81 N HN 0.450 nan 8.380 nan 0.000 0.502 82 Y N 0.809 121.121 120.300 0.020 0.000 2.488 82 Y HA 0.638 5.187 4.550 -0.002 0.000 0.325 82 Y C -0.669 175.147 175.900 -0.139 0.000 1.204 82 Y CA -0.872 57.224 58.100 -0.006 0.000 1.229 82 Y CB 1.670 40.197 38.460 0.112 0.000 1.274 82 Y HN 0.008 nan 8.280 nan 0.000 0.493 83 S N 2.431 117.409 115.700 -1.204 0.000 2.652 83 S HA 0.273 4.742 4.470 -0.002 0.000 0.273 83 S C -1.023 172.778 174.600 -1.333 0.000 1.172 83 S CA -0.899 56.709 58.200 -0.985 0.000 1.009 83 S CB 0.744 63.601 63.200 -0.571 0.000 1.094 83 S HN 0.876 nan 8.310 nan 0.000 0.471 84 S N 2.512 117.509 115.700 -1.171 0.000 2.587 84 S HA 0.613 5.082 4.470 -0.002 0.000 0.260 84 S C 0.916 175.091 174.600 -0.708 0.000 1.353 84 S CA -0.062 57.641 58.200 -0.828 0.000 0.995 84 S CB 0.245 63.026 63.200 -0.699 0.000 0.912 84 S HN 0.903 nan 8.310 nan 0.000 0.568 85 G N -0.500 107.965 108.800 -0.558 0.000 2.509 85 G HA2 0.540 4.499 3.960 -0.002 0.000 0.269 85 G HA3 0.540 4.499 3.960 -0.002 0.000 0.269 85 G C -0.968 173.423 174.900 -0.848 0.000 1.416 85 G CA -1.074 43.565 45.100 -0.768 0.000 1.052 85 G HN 0.582 nan 8.290 nan 0.000 0.542 86 F N 0.373 120.251 119.950 -0.121 0.000 2.390 86 F HA 0.438 4.964 4.527 -0.002 0.000 0.361 86 F C 0.645 176.251 175.800 -0.323 0.000 1.124 86 F CA -0.597 57.272 58.000 -0.218 0.000 1.149 86 F CB 0.740 39.637 39.000 -0.172 0.000 1.160 86 F HN -0.012 nan 8.300 nan 0.000 0.501 87 I N 4.020 124.407 120.570 -0.304 0.000 2.428 87 I HA 0.270 4.439 4.170 -0.002 0.000 0.289 87 I C -0.471 175.184 176.117 -0.770 0.000 1.019 87 I CA -0.432 60.617 61.300 -0.418 0.000 1.351 87 I CB 0.841 38.668 38.000 -0.287 0.000 1.412 87 I HN 0.539 nan 8.210 nan 0.000 0.513 88 H N 3.823 122.305 119.070 -0.981 0.000 2.717 88 H HA 0.568 5.123 4.556 -0.002 0.000 0.366 88 H C -0.985 173.592 175.328 -1.250 0.000 1.132 88 H CA -0.642 54.702 56.048 -1.174 0.000 1.180 88 H CB 1.407 29.971 29.762 -1.997 0.000 1.678 88 H HN 0.419 nan 8.280 nan 0.000 0.537 89 H N 1.749 120.511 119.070 -0.513 0.000 3.108 89 H HA 0.341 4.896 4.556 -0.002 0.000 0.329 89 H C -0.849 174.370 175.328 -0.182 0.000 0.978 89 H CA -0.485 55.337 56.048 -0.377 0.000 1.413 89 H CB 1.636 31.133 29.762 -0.443 0.000 1.670 89 H HN 0.597 nan 8.280 nan 0.000 0.512 90 T N 2.322 116.906 114.554 0.051 0.000 2.887 90 T HA 0.396 4.745 4.350 -0.002 0.000 0.288 90 T C 0.149 174.842 174.700 -0.011 0.000 1.021 90 T CA -0.647 61.496 62.100 0.072 0.000 1.000 90 T CB 1.815 70.805 68.868 0.203 0.000 1.034 90 T HN 0.387 nan 8.240 nan 0.000 0.467 91 T N 2.850 117.375 114.554 -0.048 0.000 2.809 91 T HA 0.499 4.848 4.350 -0.002 0.000 0.296 91 T C 0.178 174.784 174.700 -0.156 0.000 1.015 91 T CA -0.496 61.532 62.100 -0.119 0.000 0.954 91 T CB 0.147 68.948 68.868 -0.112 0.000 0.950 91 T HN 0.413 nan 8.240 nan 0.000 0.450 92 I N 4.614 125.025 120.570 -0.264 0.000 2.428 92 I HA 0.490 4.659 4.170 -0.002 0.000 0.289 92 I C 0.822 176.753 176.117 -0.309 0.000 1.019 92 I CA -0.597 60.477 61.300 -0.377 0.000 1.351 92 I CB 0.682 38.281 38.000 -0.669 0.000 1.412 92 I HN 0.571 nan 8.210 nan 0.000 0.513 93 R N 4.397 124.766 120.500 -0.219 0.000 2.885 93 R HA 0.560 4.899 4.340 -0.002 0.000 0.260 93 R C -0.689 175.549 176.300 -0.103 0.000 1.107 93 R CA -1.044 54.959 56.100 -0.161 0.000 0.978 93 R CB 0.857 31.093 30.300 -0.106 0.000 1.227 93 R HN 0.332 nan 8.270 nan 0.000 0.473 94 K N 0.598 120.945 120.400 -0.088 0.000 3.071 94 K HA -0.157 4.162 4.320 -0.002 0.000 0.265 94 K C -0.411 176.173 176.600 -0.027 0.000 1.060 94 K CA 0.644 56.907 56.287 -0.040 0.000 0.767 94 K CB -1.750 30.761 32.500 0.018 0.000 1.241 94 K HN 0.528 nan 8.250 nan 0.000 0.486 95 L N 0.573 121.729 121.223 -0.112 0.000 2.466 95 L HA 0.183 4.522 4.340 -0.002 0.000 0.257 95 L C 1.019 177.902 176.870 0.021 0.000 1.189 95 L CA -0.245 54.547 54.840 -0.080 0.000 0.813 95 L CB 0.341 42.248 42.059 -0.254 0.000 1.118 95 L HN 0.003 nan 8.230 nan 0.000 0.471 96 K N 0.359 120.909 120.400 0.249 0.000 2.144 96 K HA 0.316 4.635 4.320 -0.002 0.000 0.270 96 K C -1.027 175.700 176.600 0.212 0.000 1.005 96 K CA -0.395 56.019 56.287 0.212 0.000 0.932 96 K CB 0.758 33.414 32.500 0.261 0.000 1.021 96 K HN 0.173 nan 8.250 nan 0.000 0.462 97 Y N 1.423 121.826 120.300 0.171 0.000 2.379 97 Y HA -0.058 4.491 4.550 -0.002 0.000 0.337 97 Y C 0.787 176.780 175.900 0.155 0.000 1.238 97 Y CA 0.276 58.469 58.100 0.156 0.000 1.405 97 Y CB 0.386 38.914 38.460 0.113 0.000 1.310 97 Y HN 0.757 nan 8.280 nan 0.000 0.569 98 N N 0.781 119.694 118.700 0.355 0.000 2.642 98 N HA -0.201 4.538 4.740 -0.002 0.000 0.269 98 N C -1.729 173.881 175.510 0.166 0.000 1.073 98 N CA 1.110 54.301 53.050 0.235 0.000 0.748 98 N CB -0.539 38.058 38.487 0.185 0.000 0.894 98 N HN 0.662 nan 8.380 nan 0.000 0.548 99 T N 1.385 116.040 114.554 0.168 0.000 2.993 99 T HA 0.243 4.591 4.350 -0.002 0.000 0.312 99 T C -0.580 174.073 174.700 -0.079 0.000 1.115 99 T CA -0.809 61.291 62.100 -0.001 0.000 1.027 99 T CB 1.694 70.514 68.868 -0.079 0.000 1.116 99 T HN 0.312 nan 8.240 nan 0.000 0.464 100 K N 1.930 122.185 120.400 -0.242 0.000 2.249 100 K HA 0.465 4.784 4.320 -0.002 0.000 0.280 100 K C -1.414 174.803 176.600 -0.638 0.000 1.033 100 K CA -0.308 55.779 56.287 -0.334 0.000 0.946 100 K CB 0.503 32.799 32.500 -0.340 0.000 1.005 100 K HN 0.554 nan 8.250 nan 0.000 0.469 101 Y N 2.323 122.221 120.300 -0.671 0.000 2.462 101 Y HA 0.307 4.857 4.550 -0.001 0.000 0.346 101 Y C -1.084 174.217 175.900 -1.000 0.000 0.976 101 Y CA -0.597 57.029 58.100 -0.790 0.000 1.044 101 Y CB 1.501 39.344 38.460 -1.027 0.000 1.230 101 Y HN 0.455 nan 8.280 nan 0.000 0.455 102 Y N 3.150 123.061 120.300 -0.649 0.000 2.352 102 Y HA 0.420 4.968 4.550 -0.002 0.000 0.339 102 Y C -0.893 174.531 175.900 -0.792 0.000 0.992 102 Y CA -1.248 56.301 58.100 -0.920 0.000 1.100 102 Y CB 1.131 38.659 38.460 -1.552 0.000 1.192 102 Y HN 0.477 nan 8.280 nan 0.000 0.458 103 Y N -0.174 119.971 120.300 -0.258 0.000 2.442 103 Y HA 0.778 5.327 4.550 -0.002 0.000 0.344 103 Y C -1.142 174.803 175.900 0.075 0.000 0.976 103 Y CA -1.432 56.648 58.100 -0.034 0.000 1.040 103 Y CB 1.435 39.956 38.460 0.101 0.000 1.228 103 Y HN 0.543 nan 8.280 nan 0.000 0.451 104 E N 2.887 123.241 120.200 0.257 0.000 2.212 104 E HA 0.713 5.062 4.350 -0.002 0.000 0.268 104 E C -1.606 175.060 176.600 0.111 0.000 0.902 104 E CA -1.345 55.148 56.400 0.155 0.000 0.779 104 E CB 3.143 32.959 29.700 0.194 0.000 1.172 104 E HN 0.557 nan 8.360 nan 0.000 0.409 105 V N 1.066 120.955 119.914 -0.041 0.000 2.733 105 V HA 0.606 4.725 4.120 -0.002 0.000 0.306 105 V C 0.044 175.940 176.094 -0.331 0.000 1.084 105 V CA 0.357 62.435 62.300 -0.369 0.000 0.905 105 V CB 1.834 33.252 31.823 -0.675 0.000 1.010 105 V HN 0.929 nan 8.190 nan 0.000 0.424 106 G N 4.664 113.285 108.800 -0.298 0.000 2.288 106 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.205 106 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.205 106 G C 0.320 175.203 174.900 -0.029 0.000 1.071 106 G CA 0.159 45.187 45.100 -0.120 0.000 0.788 106 G HN 0.749 nan 8.290 nan 0.000 0.491 107 L N -1.038 120.183 121.223 -0.003 0.000 2.127 107 L HA -0.057 4.282 4.340 -0.002 0.000 0.211 107 L C 3.082 179.977 176.870 0.041 0.000 1.089 107 L CA 1.785 56.642 54.840 0.029 0.000 0.757 107 L CB -0.461 41.628 42.059 0.049 0.000 0.899 107 L HN 0.369 nan 8.230 nan 0.000 0.434 108 R N 0.068 120.601 120.500 0.056 0.000 2.066 108 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 108 R C 1.574 177.921 176.300 0.078 0.000 1.131 108 R CA 1.879 58.019 56.100 0.067 0.000 0.955 108 R CB -0.016 30.332 30.300 0.080 0.000 0.851 108 R HN 0.476 nan 8.270 nan 0.000 0.432 109 N N -1.468 117.284 118.700 0.087 0.000 2.830 109 N HA -0.021 4.717 4.740 -0.002 0.000 0.232 109 N C -0.326 175.232 175.510 0.080 0.000 1.062 109 N CA 0.543 53.663 53.050 0.117 0.000 1.204 109 N CB 0.438 39.061 38.487 0.226 0.000 1.589 109 N HN 0.017 nan 8.380 nan 0.000 0.604 110 T N 0.004 114.595 114.554 0.061 0.000 2.801 110 T HA 0.439 4.788 4.350 -0.002 0.000 0.306 110 T C -0.520 174.181 174.700 0.001 0.000 1.020 110 T CA -0.719 61.402 62.100 0.036 0.000 0.948 110 T CB 0.636 69.531 68.868 0.045 0.000 0.962 110 T HN -0.066 nan 8.240 nan 0.000 0.465 111 T N 4.983 119.532 114.554 -0.008 0.000 2.884 111 T HA 0.387 4.736 4.350 -0.002 0.000 0.298 111 T C 0.314 174.976 174.700 -0.063 0.000 0.998 111 T CA -0.503 61.579 62.100 -0.031 0.000 1.124 111 T CB 0.372 69.233 68.868 -0.011 0.000 0.931 111 T HN 0.572 nan 8.240 nan 0.000 0.531 112 R N 1.679 122.122 120.500 -0.094 0.000 2.599 112 R HA 0.520 4.859 4.340 -0.002 0.000 0.295 112 R C -0.260 175.847 176.300 -0.322 0.000 0.963 112 R CA -0.895 55.077 56.100 -0.214 0.000 0.883 112 R CB 2.306 32.502 30.300 -0.173 0.000 1.171 112 R HN 0.483 nan 8.270 nan 0.000 0.450 113 R N 2.782 122.979 120.500 -0.505 0.000 2.474 113 R HA 0.526 4.865 4.340 -0.002 0.000 0.295 113 R C -1.178 174.595 176.300 -0.878 0.000 0.980 113 R CA -0.157 55.673 56.100 -0.449 0.000 0.934 113 R CB 0.754 30.935 30.300 -0.198 0.000 1.101 113 R HN 0.430 nan 8.270 nan 0.000 0.469 114 F N -0.048 119.597 119.950 -0.509 0.000 2.754 114 F HA 0.490 5.016 4.527 -0.002 0.000 0.320 114 F C -0.438 175.075 175.800 -0.479 0.000 1.156 114 F CA -0.705 56.948 58.000 -0.578 0.000 0.950 114 F CB 2.264 40.583 39.000 -1.137 0.000 1.388 114 F HN 0.608 nan 8.300 nan 0.000 0.485 115 S N 0.533 116.243 115.700 0.017 0.000 2.541 115 S HA 0.873 5.342 4.470 -0.002 0.000 0.271 115 S C -1.510 173.168 174.600 0.130 0.000 1.133 115 S CA -0.758 57.353 58.200 -0.150 0.000 0.876 115 S CB 2.206 65.194 63.200 -0.353 0.000 1.105 115 S HN 0.822 nan 8.310 nan 0.000 0.470 116 F N -0.707 119.327 119.950 0.140 0.000 2.626 116 F HA 0.855 5.382 4.527 -0.001 0.000 0.311 116 F C -1.704 174.178 175.800 0.138 0.000 1.088 116 F CA -1.681 56.427 58.000 0.180 0.000 0.949 116 F CB 0.852 39.973 39.000 0.201 0.000 1.322 116 F HN 0.579 nan 8.300 nan 0.000 0.461 117 I N 2.136 122.967 120.570 0.435 0.000 2.418 117 I HA 0.332 4.501 4.170 -0.002 0.000 0.287 117 I C -0.159 176.215 176.117 0.428 0.000 1.008 117 I CA -0.936 60.559 61.300 0.325 0.000 1.104 117 I CB 2.370 40.475 38.000 0.174 0.000 1.264 117 I HN 0.855 nan 8.210 nan 0.000 0.438 118 T N 4.614 119.448 114.554 0.467 0.000 2.932 118 T HA 0.209 4.558 4.350 -0.002 0.000 0.312 118 T C -2.188 172.702 174.700 0.316 0.000 1.071 118 T CA -0.944 61.370 62.100 0.356 0.000 1.128 118 T CB 0.529 69.595 68.868 0.331 0.000 0.984 118 T HN 0.358 nan 8.240 nan 0.000 0.549 119 P HA 0.379 nan 4.420 nan 0.000 0.282 119 P C -2.688 174.834 177.300 0.370 0.000 1.287 119 P CA -1.990 61.312 63.100 0.337 0.000 0.792 119 P CB -0.055 31.759 31.700 0.189 0.000 1.163 120 P HA 0.113 nan 4.420 nan 0.000 0.274 120 P C -0.226 177.069 177.300 -0.008 0.000 1.246 120 P CA -0.100 63.094 63.100 0.157 0.000 0.795 120 P CB 0.404 32.181 31.700 0.128 0.000 1.006 121 Q N 0.426 119.972 119.800 -0.424 0.000 2.337 121 Q HA 0.084 4.422 4.340 -0.002 0.000 0.270 121 Q C -0.376 175.445 176.000 -0.298 0.000 1.002 121 Q CA 0.044 55.307 55.803 -0.901 0.000 0.888 121 Q CB -0.042 28.186 28.738 -0.851 0.000 1.222 121 Q HN 0.365 nan 8.270 nan 0.000 0.400 122 T N 2.818 117.269 114.554 -0.173 0.000 2.891 122 T HA 0.320 4.669 4.350 -0.002 0.000 0.296 122 T C 0.110 174.801 174.700 -0.016 0.000 1.025 122 T CA 0.542 62.629 62.100 -0.022 0.000 1.149 122 T CB 0.231 69.118 68.868 0.030 0.000 1.007 122 T HN 0.739 nan 8.240 nan 0.000 0.528 123 G N 1.290 110.110 108.800 0.032 0.000 2.677 123 G HA2 0.476 4.434 3.960 -0.002 0.000 0.291 123 G HA3 0.476 4.434 3.960 -0.002 0.000 0.291 123 G C 0.136 175.067 174.900 0.052 0.000 1.435 123 G CA -0.816 44.302 45.100 0.030 0.000 0.826 123 G HN 0.542 nan 8.290 nan 0.000 0.491 124 L N -0.048 121.181 121.223 0.009 0.000 2.017 124 L HA 0.133 4.472 4.340 -0.002 0.000 0.208 124 L C 1.380 178.216 176.870 -0.055 0.000 1.073 124 L CA 1.944 56.747 54.840 -0.061 0.000 0.745 124 L CB -0.096 41.880 42.059 -0.138 0.000 0.894 124 L HN 0.572 nan 8.230 nan 0.000 0.432 125 D N -0.861 119.529 120.400 -0.016 0.000 2.559 125 D HA 0.141 4.780 4.640 -0.002 0.000 0.234 125 D C -0.242 176.114 176.300 0.093 0.000 1.226 125 D CA 0.023 54.042 54.000 0.033 0.000 0.830 125 D CB 0.682 41.479 40.800 -0.006 0.000 1.028 125 D HN 0.030 nan 8.370 nan 0.000 0.492 126 V N 4.218 124.204 119.914 0.119 0.000 2.427 126 V HA 0.158 4.277 4.120 -0.002 0.000 0.268 126 V C -1.761 174.456 176.094 0.204 0.000 1.046 126 V CA -1.067 61.315 62.300 0.136 0.000 0.970 126 V CB 0.992 32.884 31.823 0.116 0.000 1.001 126 V HN 0.041 nan 8.190 nan 0.000 0.476 127 P HA 0.393 nan 4.420 nan 0.000 0.276 127 P C -1.354 176.091 177.300 0.243 0.000 1.244 127 P CA -0.303 62.911 63.100 0.190 0.000 0.801 127 P CB 1.388 33.160 31.700 0.120 0.000 1.006 128 Y N -1.016 119.288 120.300 0.007 0.000 2.620 128 Y HA 0.370 4.919 4.550 -0.002 0.000 0.331 128 Y C -1.183 174.602 175.900 -0.192 0.000 1.173 128 Y CA -0.344 57.685 58.100 -0.118 0.000 1.076 128 Y CB 1.724 40.099 38.460 -0.142 0.000 1.336 128 Y HN 0.500 nan 8.280 nan 0.000 0.459 129 T N 4.013 118.243 114.554 -0.541 0.000 2.847 129 T HA 0.672 5.020 4.350 -0.002 0.000 0.291 129 T C -1.586 172.883 174.700 -0.385 0.000 0.998 129 T CA -0.237 61.681 62.100 -0.302 0.000 0.967 129 T CB -0.082 68.671 68.868 -0.193 0.000 0.954 129 T HN 0.319 nan 8.240 nan 0.000 0.441 130 F N 2.591 122.619 119.950 0.130 0.000 2.422 130 F HA 0.678 5.205 4.527 -0.001 0.000 0.333 130 F C 1.208 177.018 175.800 0.018 0.000 1.095 130 F CA -0.504 57.550 58.000 0.091 0.000 1.038 130 F CB 1.701 40.739 39.000 0.063 0.000 1.156 130 F HN 0.795 nan 8.300 nan 0.000 0.483 131 G N 2.354 111.200 108.800 0.077 0.000 2.389 131 G HA2 0.635 4.594 3.960 -0.002 0.000 0.317 131 G HA3 0.635 4.594 3.960 -0.002 0.000 0.317 131 G C -1.589 173.154 174.900 -0.262 0.000 1.137 131 G CA -0.574 44.460 45.100 -0.110 0.000 0.870 131 G HN 0.474 nan 8.290 nan 0.000 0.496 132 L N 1.710 122.805 121.223 -0.213 0.000 2.325 132 L HA 0.574 4.913 4.340 -0.002 0.000 0.281 132 L C -0.216 176.523 176.870 -0.218 0.000 1.004 132 L CA -0.229 54.445 54.840 -0.276 0.000 0.823 132 L CB 1.666 43.560 42.059 -0.274 0.000 1.236 132 L HN 0.346 nan 8.230 nan 0.000 0.415 133 I N 2.039 122.405 120.570 -0.339 0.000 2.686 133 I HA 0.818 4.987 4.170 -0.002 0.000 0.295 133 I C -0.039 175.787 176.117 -0.485 0.000 1.114 133 I CA -0.634 60.483 61.300 -0.305 0.000 1.038 133 I CB 2.407 40.175 38.000 -0.388 0.000 1.238 133 I HN 0.628 nan 8.210 nan 0.000 0.420 134 G N 1.681 110.287 108.800 -0.324 0.000 2.733 134 G HA2 0.499 4.458 3.960 -0.002 0.000 0.297 134 G HA3 0.499 4.458 3.960 -0.002 0.000 0.297 134 G C -1.011 173.853 174.900 -0.061 0.000 1.422 134 G CA -0.374 44.481 45.100 -0.409 0.000 0.942 134 G HN 0.725 nan 8.290 nan 0.000 0.510 135 D N -0.611 119.859 120.400 0.117 0.000 2.800 135 D HA -0.179 4.459 4.640 -0.002 0.000 0.232 135 D C 1.613 178.157 176.300 0.406 0.000 1.137 135 D CA 0.723 54.974 54.000 0.419 0.000 0.718 135 D CB -0.446 40.594 40.800 0.400 0.000 1.084 135 D HN 0.374 nan 8.370 nan 0.000 0.432 136 L N 0.131 121.687 121.223 0.554 0.000 1.970 136 L HA 0.057 4.395 4.340 -0.002 0.000 0.212 136 L C 1.807 179.010 176.870 0.556 0.000 1.071 136 L CA 2.903 58.112 54.840 0.614 0.000 0.751 136 L CB -0.958 41.697 42.059 0.994 0.000 0.889 136 L HN 0.556 nan 8.230 nan 0.000 0.432 137 G N -0.953 108.263 108.800 0.693 0.000 2.645 137 G HA2 -0.336 3.622 3.960 -0.002 0.000 0.246 137 G HA3 -0.336 3.622 3.960 -0.002 0.000 0.246 137 G C -0.061 175.226 174.900 0.646 0.000 1.322 137 G CA 0.329 45.729 45.100 0.500 0.000 0.898 137 G HN 0.854 nan 8.290 nan 0.000 0.573 138 Q N -1.171 118.843 119.800 0.357 0.000 2.139 138 Q HA 0.536 4.875 4.340 -0.002 0.000 0.301 138 Q C 0.546 176.508 176.000 -0.064 0.000 0.874 138 Q CA 0.278 56.228 55.803 0.246 0.000 1.116 138 Q CB 0.437 29.431 28.738 0.427 0.000 1.278 138 Q HN 1.226 nan 8.270 nan 0.000 0.426 139 S N -0.857 114.781 115.700 -0.104 0.000 2.661 139 S HA 0.360 4.829 4.470 -0.002 0.000 0.265 139 S C 0.565 174.980 174.600 -0.308 0.000 1.225 139 S CA -0.582 57.491 58.200 -0.211 0.000 0.986 139 S CB 0.208 63.321 63.200 -0.144 0.000 1.008 139 S HN 0.262 nan 8.310 nan 0.000 0.565 140 F N 0.928 120.786 119.950 -0.154 0.000 2.134 140 F HA -0.039 4.487 4.527 -0.002 0.000 0.299 140 F C 2.427 178.119 175.800 -0.180 0.000 1.097 140 F CA 1.477 59.376 58.000 -0.169 0.000 1.264 140 F CB -0.670 38.255 39.000 -0.126 0.000 1.001 140 F HN 0.542 nan 8.300 nan 0.000 0.479 141 D N 0.016 120.375 120.400 -0.068 0.000 2.116 141 D HA -0.172 4.467 4.640 -0.002 0.000 0.193 141 D C 2.315 178.496 176.300 -0.198 0.000 0.998 141 D CA 1.933 55.766 54.000 -0.277 0.000 0.836 141 D CB -0.432 39.916 40.800 -0.755 0.000 0.951 141 D HN 0.225 nan 8.370 nan 0.000 0.449 142 S N 0.986 116.609 115.700 -0.129 0.000 2.370 142 S HA -0.213 4.256 4.470 -0.002 0.000 0.226 142 S C 1.706 176.449 174.600 0.237 0.000 1.033 142 S CA 1.188 59.444 58.200 0.092 0.000 1.011 142 S CB -0.375 62.960 63.200 0.224 0.000 0.852 142 S HN 0.251 nan 8.310 nan 0.000 0.457 143 N N 1.364 120.132 118.700 0.113 0.000 2.069 143 N HA -0.110 4.629 4.740 -0.002 0.000 0.191 143 N C 1.604 177.205 175.510 0.152 0.000 1.031 143 N CA 2.090 55.246 53.050 0.176 0.000 0.852 143 N CB -0.863 37.614 38.487 -0.017 0.000 1.018 143 N HN 0.373 nan 8.380 nan 0.000 0.423 144 T N -0.448 114.134 114.554 0.048 0.000 2.652 144 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 144 T C 1.761 176.430 174.700 -0.051 0.000 1.039 144 T CA 2.166 64.254 62.100 -0.021 0.000 1.153 144 T CB -0.980 67.823 68.868 -0.108 0.000 0.863 144 T HN 0.359 nan 8.240 nan 0.000 0.428 145 T N 2.739 117.269 114.554 -0.040 0.000 2.635 145 T HA -0.111 4.237 4.350 -0.002 0.000 0.267 145 T C 1.892 176.636 174.700 0.073 0.000 1.040 145 T CA 1.136 63.245 62.100 0.015 0.000 1.156 145 T CB -0.702 68.214 68.868 0.080 0.000 0.863 145 T HN 0.089 nan 8.240 nan 0.000 0.430 146 L N 1.873 123.182 121.223 0.143 0.000 2.089 146 L HA -0.165 4.174 4.340 -0.002 0.000 0.213 146 L C 2.484 179.447 176.870 0.154 0.000 1.079 146 L CA 2.037 56.980 54.840 0.171 0.000 0.758 146 L CB -1.040 41.134 42.059 0.193 0.000 0.891 146 L HN 0.349 nan 8.230 nan 0.000 0.433 147 S N -2.408 113.380 115.700 0.147 0.000 2.371 147 S HA -0.177 4.292 4.470 -0.002 0.000 0.224 147 S C 1.932 176.618 174.600 0.143 0.000 1.029 147 S CA 0.972 59.251 58.200 0.132 0.000 0.978 147 S CB -0.935 62.348 63.200 0.139 0.000 0.833 147 S HN 0.617 nan 8.310 nan 0.000 0.466 148 H N -0.443 118.632 119.070 0.008 0.000 2.352 148 H HA -0.147 4.408 4.556 -0.002 0.000 0.299 148 H C 2.160 177.431 175.328 -0.096 0.000 1.097 148 H CA 1.823 57.881 56.048 0.016 0.000 1.311 148 H CB -0.216 29.627 29.762 0.135 0.000 1.377 148 H HN 0.516 nan 8.280 nan 0.000 0.504 149 Y N 1.940 122.022 120.300 -0.363 0.000 2.242 149 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 149 Y C 2.083 177.868 175.900 -0.192 0.000 1.137 149 Y CA 1.225 58.967 58.100 -0.596 0.000 1.181 149 Y CB -0.169 37.880 38.460 -0.686 0.000 0.989 149 Y HN 0.141 nan 8.280 nan 0.000 0.527 150 E N -0.126 119.932 120.200 -0.237 0.000 2.333 150 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 150 E C 1.561 178.016 176.600 -0.242 0.000 1.007 150 E CA 1.237 57.491 56.400 -0.245 0.000 0.845 150 E CB -0.092 29.580 29.700 -0.048 0.000 0.766 150 E HN 0.542 nan 8.360 nan 0.000 0.507 151 L N -0.546 120.563 121.223 -0.190 0.000 2.701 151 L HA 0.151 4.490 4.340 -0.002 0.000 0.238 151 L C 0.754 177.534 176.870 -0.150 0.000 1.106 151 L CA -0.329 54.422 54.840 -0.149 0.000 0.898 151 L CB 0.554 42.554 42.059 -0.099 0.000 1.188 151 L HN -0.216 nan 8.230 nan 0.000 0.508 152 S N 2.595 118.208 115.700 -0.144 0.000 2.784 152 S HA -0.024 4.445 4.470 -0.002 0.000 0.322 152 S C -1.104 173.424 174.600 -0.119 0.000 1.234 152 S CA -0.739 57.409 58.200 -0.086 0.000 1.064 152 S CB 0.595 63.799 63.200 0.007 0.000 0.787 152 S HN 0.120 nan 8.310 nan 0.000 0.506 153 P HA -0.175 nan 4.420 nan 0.000 0.215 153 P C 0.014 177.263 177.300 -0.086 0.000 1.157 153 P CA 1.269 64.317 63.100 -0.086 0.000 0.874 153 P CB -0.129 31.530 31.700 -0.068 0.000 0.790 154 K N 1.937 122.291 120.400 -0.077 0.000 2.363 154 K HA 0.144 4.463 4.320 -0.002 0.000 0.289 154 K C -0.187 176.347 176.600 -0.109 0.000 1.063 154 K CA -0.191 56.050 56.287 -0.077 0.000 0.967 154 K CB -0.055 32.410 32.500 -0.059 0.000 0.987 154 K HN 0.065 nan 8.250 nan 0.000 0.473 155 K N 1.494 121.813 120.400 -0.134 0.000 2.276 155 K HA 0.309 4.628 4.320 -0.002 0.000 0.285 155 K C 0.450 176.937 176.600 -0.188 0.000 1.062 155 K CA -0.577 55.596 56.287 -0.189 0.000 0.918 155 K CB 0.847 33.239 32.500 -0.180 0.000 1.055 155 K HN 0.630 nan 8.250 nan 0.000 0.477 156 G N 1.918 110.597 108.800 -0.201 0.000 2.491 156 G HA2 0.032 3.991 3.960 -0.002 0.000 0.238 156 G HA3 0.032 3.991 3.960 -0.002 0.000 0.238 156 G C -0.308 174.556 174.900 -0.060 0.000 1.277 156 G CA -0.545 44.556 45.100 0.002 0.000 0.851 156 G HN 0.785 nan 8.290 nan 0.000 0.573 157 Q N -0.603 119.101 119.800 -0.161 0.000 2.214 157 Q HA 0.189 4.528 4.340 -0.002 0.000 0.229 157 Q C -0.082 175.934 176.000 0.026 0.000 0.835 157 Q CA 0.370 56.056 55.803 -0.195 0.000 0.953 157 Q CB 1.255 29.591 28.738 -0.669 0.000 1.131 157 Q HN 0.505 nan 8.270 nan 0.000 0.501 158 T N 0.068 114.667 114.554 0.075 0.000 2.957 158 T HA 0.325 4.673 4.350 -0.002 0.000 0.336 158 T C -1.379 173.364 174.700 0.071 0.000 1.462 158 T CA -0.511 61.700 62.100 0.184 0.000 1.073 158 T CB 2.352 71.440 68.868 0.367 0.000 1.319 158 T HN -0.197 nan 8.240 nan 0.000 0.485 159 V N 3.487 123.316 119.914 -0.141 0.000 2.384 159 V HA 0.480 4.599 4.120 -0.002 0.000 0.287 159 V C -0.252 175.672 176.094 -0.284 0.000 1.020 159 V CA -0.839 61.168 62.300 -0.488 0.000 0.850 159 V CB 1.383 32.377 31.823 -1.382 0.000 0.987 159 V HN 0.676 nan 8.190 nan 0.000 0.436 160 L N 5.295 126.390 121.223 -0.214 0.000 2.261 160 L HA 0.432 4.771 4.340 -0.002 0.000 0.289 160 L C -0.564 176.218 176.870 -0.146 0.000 1.059 160 L CA -0.103 54.647 54.840 -0.149 0.000 0.816 160 L CB 0.526 42.447 42.059 -0.232 0.000 1.191 160 L HN 0.536 nan 8.230 nan 0.000 0.431 161 F N 3.569 123.436 119.950 -0.138 0.000 2.371 161 F HA 0.207 4.732 4.527 -0.002 0.000 0.363 161 F C 0.760 176.657 175.800 0.161 0.000 1.122 161 F CA -0.181 57.831 58.000 0.020 0.000 1.129 161 F CB 1.413 40.502 39.000 0.148 0.000 1.173 161 F HN 0.127 nan 8.300 nan 0.000 0.489 162 V N 6.050 125.926 119.914 -0.064 0.000 3.623 162 V HA 0.294 4.413 4.120 -0.002 0.000 0.274 162 V C 0.760 177.079 176.094 0.376 0.000 1.244 162 V CA 1.200 63.579 62.300 0.132 0.000 1.182 162 V CB -1.034 30.814 31.823 0.042 0.000 0.925 162 V HN 1.094 nan 8.190 nan 0.000 0.462 163 G N -0.094 109.055 108.800 0.582 0.000 2.515 163 G HA2 0.060 4.019 3.960 -0.002 0.000 0.686 163 G HA3 0.060 4.019 3.960 -0.002 0.000 0.686 163 G C -0.788 174.459 174.900 0.579 0.000 1.274 163 G CA -0.562 44.889 45.100 0.584 0.000 0.874 163 G HN 0.295 nan 8.290 nan 0.000 0.631 164 D N -1.016 119.488 120.400 0.172 0.000 4.201 164 D HA -0.112 4.527 4.640 -0.002 0.000 0.238 164 D C 1.205 177.614 176.300 0.183 0.000 1.070 164 D CA 1.171 55.190 54.000 0.032 0.000 1.208 164 D CB -0.730 40.182 40.800 0.186 0.000 0.825 164 D HN 0.615 nan 8.370 nan 0.000 0.404 165 L N 1.221 122.305 121.223 -0.231 0.000 2.168 165 L HA 0.067 4.406 4.340 -0.002 0.000 0.203 165 L C 2.327 178.435 176.870 -1.269 0.000 1.078 165 L CA 2.009 56.436 54.840 -0.689 0.000 0.780 165 L CB -0.348 40.957 42.059 -1.256 0.000 0.939 165 L HN 0.555 nan 8.230 nan 0.000 0.451 166 S N -4.743 110.215 115.700 -1.236 0.000 2.661 166 S HA 0.105 4.574 4.470 -0.002 0.000 0.275 166 S C 0.379 174.747 174.600 -0.386 0.000 1.075 166 S CA -0.225 57.328 58.200 -1.079 0.000 1.251 166 S CB -0.061 62.151 63.200 -1.646 0.000 1.167 166 S HN 0.190 nan 8.310 nan 0.000 0.648 167 Y N 0.586 120.549 120.300 -0.562 0.000 4.409 167 Y HA -0.340 4.209 4.550 -0.002 0.000 0.228 167 Y C 1.771 177.540 175.900 -0.218 0.000 1.108 167 Y CA 0.080 57.965 58.100 -0.358 0.000 1.955 167 Y CB -2.125 36.181 38.460 -0.255 0.000 1.615 167 Y HN 0.539 nan 8.280 nan 0.000 0.665 168 A N 0.646 123.249 122.820 -0.362 0.000 2.024 168 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 168 A C 1.998 179.553 177.584 -0.048 0.000 1.164 168 A CA 1.782 53.663 52.037 -0.261 0.000 0.643 168 A CB -0.443 18.168 19.000 -0.647 0.000 0.806 168 A HN 0.622 nan 8.150 nan 0.000 0.451 169 D N -0.388 119.915 120.400 -0.162 0.000 2.392 169 D HA -0.134 4.505 4.640 -0.002 0.000 0.228 169 D C 1.545 177.671 176.300 -0.289 0.000 1.003 169 D CA 0.548 54.301 54.000 -0.412 0.000 0.917 169 D CB -0.441 40.051 40.800 -0.513 0.000 0.890 169 D HN 0.569 nan 8.370 nan 0.000 0.532 170 R N -0.895 119.558 120.500 -0.078 0.000 2.173 170 R HA 0.061 4.399 4.340 -0.002 0.000 0.208 170 R C 0.367 176.533 176.300 -0.224 0.000 1.035 170 R CA 0.094 56.090 56.100 -0.174 0.000 1.004 170 R CB -0.126 30.006 30.300 -0.279 0.000 0.917 170 R HN 0.182 nan 8.270 nan 0.000 0.462 171 Y N 2.227 122.453 120.300 -0.123 0.000 2.330 171 Y HA 0.095 4.644 4.550 -0.002 0.000 0.341 171 Y C -1.725 174.154 175.900 -0.035 0.000 1.278 171 Y CA -2.383 55.674 58.100 -0.071 0.000 1.453 171 Y CB -0.143 38.278 38.460 -0.065 0.000 1.342 171 Y HN -0.035 nan 8.280 nan 0.000 0.590 172 P HA 0.031 nan 4.420 nan 0.000 0.276 172 P C -0.961 176.442 177.300 0.171 0.000 1.235 172 P CA 0.019 63.191 63.100 0.119 0.000 0.772 172 P CB 0.462 32.215 31.700 0.088 0.000 0.871 173 N N 1.695 120.502 118.700 0.178 0.000 2.741 173 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 173 N C -0.106 175.635 175.510 0.386 0.000 1.115 173 N CA 0.413 53.572 53.050 0.181 0.000 0.724 173 N CB -1.975 36.580 38.487 0.113 0.000 1.090 173 N HN 0.712 nan 8.380 nan 0.000 0.558 174 H N -2.175 116.945 119.070 0.083 0.000 2.822 174 H HA -0.202 4.353 4.556 -0.002 0.000 0.295 174 H C 0.061 175.353 175.328 -0.060 0.000 1.151 174 H CA 0.613 56.654 56.048 -0.011 0.000 1.151 174 H CB -1.080 28.562 29.762 -0.201 0.000 1.343 174 H HN 0.465 nan 8.280 nan 0.000 0.382 175 D N 1.424 121.905 120.400 0.135 0.000 8.055 175 D HA -0.169 4.470 4.640 -0.002 0.000 0.185 175 D C 0.911 177.118 176.300 -0.155 0.000 1.453 175 D CA 0.727 54.742 54.000 0.025 0.000 0.911 175 D CB -0.715 40.094 40.800 0.015 0.000 1.701 175 D HN 0.583 nan 8.370 nan 0.000 0.977 176 N N 1.571 120.089 118.700 -0.304 0.000 2.659 176 N HA -0.151 4.588 4.740 -0.002 0.000 0.194 176 N C 1.633 176.895 175.510 -0.412 0.000 1.140 176 N CA 0.225 52.958 53.050 -0.528 0.000 0.936 176 N CB 0.357 38.051 38.487 -1.321 0.000 0.970 176 N HN 0.277 nan 8.380 nan 0.000 0.449 177 V N 1.056 120.827 119.914 -0.239 0.000 2.407 177 V HA -0.175 3.944 4.120 -0.002 0.000 0.248 177 V C 2.221 178.206 176.094 -0.181 0.000 1.055 177 V CA 1.342 63.586 62.300 -0.093 0.000 1.049 177 V CB -0.329 31.453 31.823 -0.069 0.000 0.662 177 V HN 0.275 nan 8.190 nan 0.000 0.455 178 R N -1.312 118.987 120.500 -0.335 0.000 2.249 178 R HA -0.172 4.167 4.340 -0.002 0.000 0.230 178 R C 1.895 178.028 176.300 -0.279 0.000 1.121 178 R CA 1.126 56.950 56.100 -0.459 0.000 0.997 178 R CB -0.767 29.066 30.300 -0.779 0.000 0.867 178 R HN 0.659 nan 8.270 nan 0.000 0.465 179 W N 0.583 121.770 121.300 -0.189 0.000 2.494 179 W HA -0.047 4.612 4.660 -0.002 0.000 0.286 179 W C 1.722 178.255 176.519 0.023 0.000 1.218 179 W CA 0.395 57.701 57.345 -0.065 0.000 1.313 179 W CB 0.152 29.548 29.460 -0.107 0.000 1.105 179 W HN 0.056 nan 8.180 nan 0.000 0.561 180 D N -0.511 120.008 120.400 0.199 0.000 2.117 180 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 180 D C 2.168 178.508 176.300 0.067 0.000 0.982 180 D CA 2.334 56.418 54.000 0.140 0.000 0.828 180 D CB -0.923 39.934 40.800 0.096 0.000 0.967 180 D HN 0.209 nan 8.370 nan 0.000 0.464 181 T N -1.516 112.968 114.554 -0.116 0.000 2.652 181 T HA -0.232 4.117 4.350 -0.002 0.000 0.267 181 T C 1.943 176.626 174.700 -0.030 0.000 1.039 181 T CA 1.008 62.881 62.100 -0.379 0.000 1.153 181 T CB -1.031 67.134 68.868 -1.171 0.000 0.863 181 T HN 0.232 nan 8.240 nan 0.000 0.428 182 W N 2.446 123.703 121.300 -0.072 0.000 2.342 182 W HA 0.059 4.718 4.660 -0.001 0.000 0.297 182 W C 2.559 179.203 176.519 0.208 0.000 1.213 182 W CA 1.406 58.866 57.345 0.191 0.000 1.251 182 W CB -0.703 28.785 29.460 0.047 0.000 1.136 182 W HN 0.387 nan 8.180 nan 0.000 0.526 183 G N -0.166 108.874 108.800 0.400 0.000 2.422 183 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.218 183 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.218 183 G C 1.601 176.545 174.900 0.074 0.000 1.146 183 G CA 0.854 46.085 45.100 0.218 0.000 0.769 183 G HN 0.246 nan 8.290 nan 0.000 0.547 184 R N -0.974 119.618 120.500 0.153 0.000 2.073 184 R HA 0.044 4.382 4.340 -0.002 0.000 0.229 184 R C 2.260 178.697 176.300 0.227 0.000 1.120 184 R CA 0.908 57.118 56.100 0.184 0.000 0.967 184 R CB -0.507 29.927 30.300 0.223 0.000 0.862 184 R HN 0.376 nan 8.270 nan 0.000 0.436 185 F N 2.160 122.181 119.950 0.118 0.000 2.043 185 F HA -0.254 4.272 4.527 -0.002 0.000 0.297 185 F C 2.218 177.946 175.800 -0.120 0.000 1.121 185 F CA 2.279 60.314 58.000 0.058 0.000 1.199 185 F CB -1.173 37.903 39.000 0.126 0.000 0.968 185 F HN 0.012 nan 8.300 nan 0.000 0.478 186 T N -2.094 112.028 114.554 -0.720 0.000 3.113 186 T HA -0.086 4.263 4.350 -0.002 0.000 0.263 186 T C 1.773 176.207 174.700 -0.444 0.000 1.143 186 T CA 0.911 62.460 62.100 -0.918 0.000 1.090 186 T CB -0.729 67.277 68.868 -1.436 0.000 0.922 186 T HN 0.607 nan 8.240 nan 0.000 0.521 187 E N 2.158 122.239 120.200 -0.198 0.000 2.130 187 E HA -0.301 4.048 4.350 -0.002 0.000 0.196 187 E C 2.440 179.091 176.600 0.084 0.000 0.998 187 E CA 1.447 57.819 56.400 -0.047 0.000 0.806 187 E CB -0.193 29.544 29.700 0.060 0.000 0.738 187 E HN 0.776 nan 8.360 nan 0.000 0.459 188 R N 0.052 120.637 120.500 0.142 0.000 2.170 188 R HA -0.114 4.225 4.340 -0.002 0.000 0.242 188 R C 2.262 178.781 176.300 0.365 0.000 1.145 188 R CA 1.691 57.968 56.100 0.295 0.000 0.984 188 R CB -0.356 30.058 30.300 0.191 0.000 0.869 188 R HN 0.006 nan 8.270 nan 0.000 0.455 189 S N 0.446 116.296 115.700 0.251 0.000 2.433 189 S HA -0.002 4.466 4.470 -0.002 0.000 0.216 189 S C 1.983 176.814 174.600 0.384 0.000 1.031 189 S CA 0.510 58.950 58.200 0.401 0.000 0.931 189 S CB -0.087 63.452 63.200 0.566 0.000 0.875 189 S HN 0.227 nan 8.310 nan 0.000 0.553 190 V N 2.263 122.175 119.914 -0.004 0.000 2.688 190 V HA -0.009 4.110 4.120 -0.002 0.000 0.256 190 V C 2.520 178.620 176.094 0.008 0.000 1.084 190 V CA 1.623 63.843 62.300 -0.133 0.000 1.103 190 V CB -1.759 29.803 31.823 -0.436 0.000 0.688 190 V HN 0.550 nan 8.190 nan 0.000 0.480 191 A N -1.318 121.449 122.820 -0.088 0.000 2.167 191 A HA 0.044 4.363 4.320 -0.002 0.000 0.214 191 A C 1.847 179.203 177.584 -0.379 0.000 1.151 191 A CA 1.130 52.914 52.037 -0.422 0.000 0.735 191 A CB -0.461 17.997 19.000 -0.903 0.000 0.802 191 A HN 0.664 nan 8.150 nan 0.000 0.467 192 Y N -0.737 119.685 120.300 0.202 0.000 2.526 192 Y HA 0.216 4.765 4.550 -0.002 0.000 0.265 192 Y C 0.804 176.875 175.900 0.284 0.000 1.092 192 Y CA 0.116 58.375 58.100 0.265 0.000 1.277 192 Y CB 0.450 39.040 38.460 0.217 0.000 1.228 192 Y HN 0.495 nan 8.280 nan 0.000 0.507 193 Q N 0.943 121.003 119.800 0.432 0.000 2.289 193 Q HA 0.461 4.800 4.340 -0.002 0.000 0.270 193 Q C -3.222 173.023 176.000 0.409 0.000 1.038 193 Q CA -2.508 53.525 55.803 0.383 0.000 0.812 193 Q CB 2.943 31.900 28.738 0.365 0.000 1.300 193 Q HN -0.181 nan 8.270 nan 0.000 0.427 194 P HA -0.017 nan 4.420 nan 0.000 0.267 194 P C -1.222 176.302 177.300 0.374 0.000 1.200 194 P CA 0.208 63.468 63.100 0.266 0.000 0.772 194 P CB 0.355 32.145 31.700 0.151 0.000 0.855 195 W N 2.033 123.232 121.300 -0.170 0.000 2.600 195 W HA 0.329 4.988 4.660 -0.002 0.000 0.325 195 W C -0.406 175.721 176.519 -0.654 0.000 1.034 195 W CA -0.575 56.498 57.345 -0.454 0.000 1.226 195 W CB 1.003 29.970 29.460 -0.822 0.000 1.379 195 W HN 0.117 nan 8.180 nan 0.000 0.466 196 I N 3.030 123.492 120.570 -0.179 0.000 2.352 196 I HA 0.142 4.311 4.170 -0.002 0.000 0.290 196 I C -0.239 175.896 176.117 0.030 0.000 1.036 196 I CA -1.458 59.832 61.300 -0.017 0.000 1.336 196 I CB -0.423 37.634 38.000 0.095 0.000 1.407 196 I HN 0.374 nan 8.210 nan 0.000 0.497 197 W N 5.529 127.122 121.300 0.488 0.000 2.315 197 W HA 0.433 5.092 4.660 -0.002 0.000 0.316 197 W C 0.260 177.084 176.519 0.507 0.000 1.211 197 W CA -0.376 57.266 57.345 0.495 0.000 1.201 197 W CB 0.943 30.691 29.460 0.480 0.000 1.184 197 W HN 0.342 nan 8.180 nan 0.000 0.544 198 T N 2.499 117.484 114.554 0.719 0.000 2.841 198 T HA 0.526 4.874 4.350 -0.002 0.000 0.285 198 T C -0.169 174.713 174.700 0.304 0.000 0.991 198 T CA -0.697 61.692 62.100 0.480 0.000 0.966 198 T CB 1.232 70.331 68.868 0.385 0.000 0.962 198 T HN 0.522 nan 8.240 nan 0.000 0.438 199 A N 2.665 125.584 122.820 0.165 0.000 2.524 199 A HA 0.614 4.933 4.320 -0.002 0.000 0.250 199 A C 0.841 178.397 177.584 -0.047 0.000 1.078 199 A CA -0.092 51.858 52.037 -0.146 0.000 0.761 199 A CB -0.159 18.647 19.000 -0.323 0.000 1.012 199 A HN 0.967 nan 8.150 nan 0.000 0.500 200 G N 1.035 109.714 108.800 -0.203 0.000 2.537 200 G HA2 0.418 4.377 3.960 -0.002 0.000 0.323 200 G HA3 0.418 4.377 3.960 -0.002 0.000 0.323 200 G C 0.708 175.392 174.900 -0.359 0.000 1.207 200 G CA -0.106 44.714 45.100 -0.467 0.000 0.976 200 G HN 0.759 nan 8.290 nan 0.000 0.487 201 N N -0.514 117.820 118.700 -0.611 0.000 2.223 201 N HA -0.177 4.561 4.740 -0.002 0.000 0.185 201 N C 1.216 176.416 175.510 -0.516 0.000 1.016 201 N CA 1.246 53.825 53.050 -0.786 0.000 0.863 201 N CB -0.450 37.388 38.487 -1.081 0.000 0.983 201 N HN 0.615 nan 8.380 nan 0.000 0.429 202 H N 0.239 119.088 119.070 -0.368 0.000 2.521 202 H HA 0.044 4.599 4.556 -0.002 0.000 0.286 202 H C 0.952 176.131 175.328 -0.249 0.000 1.034 202 H CA 0.935 56.778 56.048 -0.341 0.000 1.278 202 H CB 0.421 29.838 29.762 -0.575 0.000 1.386 202 H HN 0.339 nan 8.280 nan 0.000 0.567 203 E N 0.363 120.479 120.200 -0.140 0.000 2.216 203 E HA -0.024 4.325 4.350 -0.002 0.000 0.192 203 E C 2.276 178.843 176.600 -0.054 0.000 0.988 203 E CA 0.043 56.437 56.400 -0.009 0.000 0.834 203 E CB -0.048 29.548 29.700 -0.173 0.000 0.772 203 E HN 0.431 nan 8.360 nan 0.000 0.479 204 I N 1.007 121.354 120.570 -0.372 0.000 2.118 204 I HA -0.302 3.866 4.170 -0.002 0.000 0.241 204 I C 0.383 176.301 176.117 -0.332 0.000 1.070 204 I CA 1.196 62.008 61.300 -0.814 0.000 1.327 204 I CB -0.377 37.227 38.000 -0.661 0.000 1.034 204 I HN 0.142 nan 8.210 nan 0.000 0.405 205 E N 0.262 120.413 120.200 -0.082 0.000 2.252 205 E HA -0.277 4.072 4.350 -0.002 0.000 0.218 205 E C -0.343 176.389 176.600 0.219 0.000 1.253 205 E CA -0.006 56.509 56.400 0.191 0.000 0.705 205 E CB -1.599 28.259 29.700 0.263 0.000 1.172 205 E HN 0.343 nan 8.360 nan 0.000 0.369 206 F N 0.985 120.919 119.950 -0.026 0.000 2.405 206 F HA 0.398 4.924 4.527 -0.002 0.000 0.358 206 F C 0.386 176.193 175.800 0.012 0.000 1.151 206 F CA -0.439 57.536 58.000 -0.041 0.000 1.161 206 F CB 0.489 39.428 39.000 -0.101 0.000 1.245 206 F HN 0.091 nan 8.300 nan 0.000 0.545 207 A N 8.501 131.143 122.820 -0.297 0.000 3.150 207 A HA 0.444 4.763 4.320 -0.002 0.000 0.328 207 A C -1.995 175.314 177.584 -0.459 0.000 1.104 207 A CA -1.332 50.501 52.037 -0.340 0.000 0.937 207 A CB -0.293 18.535 19.000 -0.287 0.000 1.073 207 A HN 0.558 nan 8.150 nan 0.000 0.497 208 P HA -0.238 nan 4.420 nan 0.000 0.216 208 P C 1.034 178.167 177.300 -0.278 0.000 1.154 208 P CA 1.815 64.626 63.100 -0.481 0.000 0.865 208 P CB 0.271 31.669 31.700 -0.503 0.000 0.789 209 E N 0.243 120.297 120.200 -0.243 0.000 2.097 209 E HA -0.187 4.162 4.350 -0.002 0.000 0.196 209 E C 1.709 178.187 176.600 -0.203 0.000 1.000 209 E CA 1.299 57.592 56.400 -0.178 0.000 0.804 209 E CB -1.430 28.178 29.700 -0.153 0.000 0.740 209 E HN 0.455 nan 8.360 nan 0.000 0.454 210 I N -2.644 117.743 120.570 -0.305 0.000 3.884 210 I HA 0.290 4.459 4.170 -0.002 0.000 0.330 210 I C -0.370 175.632 176.117 -0.192 0.000 1.451 210 I CA -0.375 60.677 61.300 -0.414 0.000 1.165 210 I CB -0.175 37.267 38.000 -0.930 0.000 1.097 210 I HN -0.104 nan 8.210 nan 0.000 0.404 211 N N 1.930 120.528 118.700 -0.169 0.000 2.725 211 N HA -0.147 4.592 4.740 -0.002 0.000 0.249 211 N C -0.618 174.785 175.510 -0.178 0.000 1.103 211 N CA 1.017 53.989 53.050 -0.129 0.000 0.707 211 N CB -0.689 37.777 38.487 -0.036 0.000 1.043 211 N HN 0.604 nan 8.380 nan 0.000 0.553 212 E N 0.079 120.110 120.200 -0.281 0.000 2.113 212 E HA 0.374 4.723 4.350 -0.002 0.000 0.273 212 E C 1.103 177.584 176.600 -0.199 0.000 0.924 212 E CA -0.154 56.072 56.400 -0.290 0.000 0.764 212 E CB 1.091 30.483 29.700 -0.515 0.000 1.104 212 E HN 0.355 nan 8.360 nan 0.000 0.406 213 T N -0.883 113.635 114.554 -0.061 0.000 3.262 213 T HA 0.159 4.507 4.350 -0.002 0.000 0.300 213 T C 0.255 175.091 174.700 0.227 0.000 0.959 213 T CA -0.450 61.690 62.100 0.066 0.000 0.936 213 T CB 0.252 69.154 68.868 0.056 0.000 1.169 213 T HN 0.229 nan 8.240 nan 0.000 0.532 214 E N 2.886 123.178 120.200 0.155 0.000 2.055 214 E HA 0.351 4.699 4.350 -0.002 0.000 0.274 214 E C -2.672 174.018 176.600 0.151 0.000 0.949 214 E CA -2.454 54.038 56.400 0.154 0.000 0.775 214 E CB 1.021 30.804 29.700 0.139 0.000 1.097 214 E HN 0.179 nan 8.360 nan 0.000 0.404 215 P HA -0.094 nan 4.420 nan 0.000 0.264 215 P C -0.660 176.632 177.300 -0.014 0.000 1.179 215 P CA 0.366 63.375 63.100 -0.151 0.000 0.763 215 P CB 0.059 31.605 31.700 -0.257 0.000 0.806 216 F N -0.527 119.465 119.950 0.070 0.000 3.069 216 F HA -0.291 4.234 4.527 -0.002 0.000 0.285 216 F C 1.716 177.620 175.800 0.173 0.000 0.827 216 F CA 1.253 59.330 58.000 0.129 0.000 1.108 216 F CB -2.107 36.951 39.000 0.096 0.000 1.252 216 F HN 0.361 nan 8.300 nan 0.000 0.483 217 K N 1.000 121.546 120.400 0.243 0.000 1.969 217 K HA -0.140 4.179 4.320 -0.002 0.000 0.216 217 K C -0.730 175.873 176.600 0.006 0.000 1.048 217 K CA 2.158 58.560 56.287 0.192 0.000 0.948 217 K CB -0.887 31.766 32.500 0.255 0.000 0.726 217 K HN 0.162 nan 8.250 nan 0.000 0.442 218 P HA -0.161 nan 4.420 nan 0.000 0.216 218 P C 1.117 178.024 177.300 -0.656 0.000 1.153 218 P CA 1.085 63.761 63.100 -0.707 0.000 0.858 218 P CB -0.123 31.141 31.700 -0.726 0.000 0.789 219 F N 1.543 121.188 119.950 -0.508 0.000 2.069 219 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 219 F C 2.242 177.942 175.800 -0.167 0.000 1.113 219 F CA 2.186 59.960 58.000 -0.376 0.000 1.214 219 F CB -1.173 37.831 39.000 0.008 0.000 0.978 219 F HN -0.051 nan 8.300 nan 0.000 0.474 220 S N -0.886 114.674 115.700 -0.233 0.000 2.400 220 S HA -0.275 4.194 4.470 -0.002 0.000 0.232 220 S C 1.985 176.352 174.600 -0.389 0.000 1.025 220 S CA 1.421 59.399 58.200 -0.370 0.000 0.993 220 S CB -1.491 61.588 63.200 -0.201 0.000 0.808 220 S HN 0.534 nan 8.310 nan 0.000 0.478 221 Y N 1.909 121.996 120.300 -0.355 0.000 2.263 221 Y HA 0.131 4.680 4.550 -0.002 0.000 0.292 221 Y C 2.888 178.653 175.900 -0.224 0.000 1.130 221 Y CA 1.196 59.151 58.100 -0.242 0.000 1.179 221 Y CB -0.134 38.096 38.460 -0.383 0.000 0.998 221 Y HN 0.179 nan 8.280 nan 0.000 0.532 222 R N -1.591 118.707 120.500 -0.336 0.000 2.080 222 R HA -0.016 4.323 4.340 -0.002 0.000 0.222 222 R C -0.579 175.264 176.300 -0.761 0.000 1.107 222 R CA 0.721 56.463 56.100 -0.598 0.000 0.980 222 R CB -0.083 29.656 30.300 -0.935 0.000 0.879 222 R HN 0.111 nan 8.270 nan 0.000 0.439 223 Y N 0.481 120.529 120.300 -0.420 0.000 2.334 223 Y HA 0.345 4.894 4.550 -0.002 0.000 0.336 223 Y C -0.129 175.559 175.900 -0.354 0.000 0.960 223 Y CA -0.750 57.057 58.100 -0.489 0.000 1.164 223 Y CB 0.913 38.721 38.460 -1.086 0.000 1.155 223 Y HN -0.025 nan 8.280 nan 0.000 0.478 224 H N 1.783 120.687 119.070 -0.276 0.000 2.573 224 H HA 0.780 5.335 4.556 -0.002 0.000 0.351 224 H C -0.792 174.432 175.328 -0.174 0.000 1.163 224 H CA -1.300 54.526 56.048 -0.370 0.000 1.205 224 H CB 2.353 31.751 29.762 -0.608 0.000 1.605 224 H HN 0.487 nan 8.280 nan 0.000 0.525 225 V N -0.131 119.685 119.914 -0.165 0.000 3.007 225 V HA 0.351 4.469 4.120 -0.002 0.000 0.311 225 V C -2.646 173.244 176.094 -0.339 0.000 1.120 225 V CA -2.445 59.675 62.300 -0.300 0.000 0.980 225 V CB 2.303 33.688 31.823 -0.730 0.000 1.033 225 V HN 0.668 nan 8.190 nan 0.000 0.429 226 P HA 0.115 nan 4.420 nan 0.000 0.225 226 P C 0.394 177.508 177.300 -0.309 0.000 1.768 226 P CA -0.050 62.872 63.100 -0.297 0.000 0.943 226 P CB -0.751 30.845 31.700 -0.173 0.000 1.936 227 Y N 0.936 120.970 120.300 -0.444 0.000 2.224 227 Y HA -0.185 4.364 4.550 -0.002 0.000 0.289 227 Y C 1.571 177.338 175.900 -0.221 0.000 1.146 227 Y CA 1.219 59.098 58.100 -0.368 0.000 1.182 227 Y CB -1.513 36.634 38.460 -0.522 0.000 0.983 227 Y HN 0.028 nan 8.280 nan 0.000 0.524 228 E N 1.689 121.399 120.200 -0.817 0.000 2.401 228 E HA -0.077 4.272 4.350 -0.002 0.000 0.199 228 E C 2.074 178.554 176.600 -0.200 0.000 1.023 228 E CA 1.005 57.106 56.400 -0.498 0.000 0.859 228 E CB -0.737 28.603 29.700 -0.599 0.000 0.780 228 E HN 0.620 nan 8.360 nan 0.000 0.523 229 A N 0.858 123.589 122.820 -0.150 0.000 1.930 229 A HA -0.069 4.250 4.320 -0.002 0.000 0.217 229 A C 1.617 179.239 177.584 0.063 0.000 1.175 229 A CA 1.126 53.138 52.037 -0.042 0.000 0.627 229 A CB -0.323 18.657 19.000 -0.033 0.000 0.815 229 A HN 0.261 nan 8.150 nan 0.000 0.443 230 S N -0.786 115.007 115.700 0.156 0.000 2.598 230 S HA 0.387 4.856 4.470 -0.002 0.000 0.267 230 S C 0.061 174.841 174.600 0.300 0.000 1.189 230 S CA -0.382 58.018 58.200 0.334 0.000 1.010 230 S CB 0.156 63.725 63.200 0.615 0.000 1.084 230 S HN 0.323 nan 8.310 nan 0.000 0.541 231 Q N 0.757 120.847 119.800 0.485 0.000 2.302 231 Q HA 0.402 4.741 4.340 -0.002 0.000 0.332 231 Q C -0.250 175.934 176.000 0.307 0.000 0.913 231 Q CA -0.084 55.901 55.803 0.303 0.000 1.098 231 Q CB 0.712 29.596 28.738 0.242 0.000 1.236 231 Q HN 0.489 nan 8.270 nan 0.000 0.436 232 S N -0.080 115.702 115.700 0.136 0.000 2.576 232 S HA 0.154 4.623 4.470 -0.002 0.000 0.276 232 S C 0.957 175.543 174.600 -0.024 0.000 1.339 232 S CA -0.018 58.070 58.200 -0.187 0.000 1.039 232 S CB 0.550 63.407 63.200 -0.572 0.000 0.902 232 S HN 0.533 nan 8.310 nan 0.000 0.516 233 T N 0.471 114.948 114.554 -0.127 0.000 3.186 233 T HA 0.381 4.730 4.350 -0.002 0.000 0.257 233 T C 0.186 174.621 174.700 -0.442 0.000 1.029 233 T CA -0.231 61.817 62.100 -0.087 0.000 0.916 233 T CB -0.188 68.687 68.868 0.011 0.000 1.041 233 T HN 0.448 nan 8.240 nan 0.000 0.562 234 S N 1.509 116.591 115.700 -1.029 0.000 2.542 234 S HA 0.440 4.909 4.470 -0.002 0.000 0.276 234 S C -2.633 170.769 174.600 -1.998 0.000 1.148 234 S CA -1.118 56.113 58.200 -1.616 0.000 0.886 234 S CB 2.224 64.412 63.200 -1.688 0.000 1.109 234 S HN -0.079 nan 8.310 nan 0.000 0.458 235 P HA 0.082 nan 4.420 nan 0.000 0.237 235 P C 0.802 177.619 177.300 -0.805 0.000 1.178 235 P CA 0.497 62.718 63.100 -1.465 0.000 0.766 235 P CB -0.207 30.687 31.700 -1.343 0.000 0.876 236 F N -0.488 119.116 119.950 -0.577 0.000 2.802 236 F HA 0.137 4.663 4.527 -0.002 0.000 0.300 236 F C 0.794 176.716 175.800 0.203 0.000 1.168 236 F CA -0.251 57.653 58.000 -0.160 0.000 1.433 236 F CB -0.972 37.932 39.000 -0.160 0.000 1.115 236 F HN 0.093 nan 8.300 nan 0.000 0.582 237 W N -0.395 120.924 121.300 0.031 0.000 3.624 237 W HA 0.527 5.186 4.660 -0.002 0.000 0.312 237 W C -1.484 174.824 176.519 -0.351 0.000 1.203 237 W CA -2.146 55.105 57.345 -0.158 0.000 1.225 237 W CB -0.099 29.218 29.460 -0.238 0.000 1.321 237 W HN 0.010 nan 8.180 nan 0.000 0.506 238 Y N 0.187 120.341 120.300 -0.244 0.000 2.955 238 Y HA 0.828 5.377 4.550 -0.002 0.000 0.330 238 Y C -0.771 175.295 175.900 0.277 0.000 1.480 238 Y CA -1.318 56.639 58.100 -0.238 0.000 1.096 238 Y CB 0.464 38.870 38.460 -0.091 0.000 1.828 238 Y HN 0.955 nan 8.280 nan 0.000 0.428 239 S N 0.749 116.714 115.700 0.441 0.000 2.565 239 S HA 0.872 5.340 4.470 -0.002 0.000 0.269 239 S C -1.387 173.349 174.600 0.227 0.000 1.153 239 S CA -0.364 58.006 58.200 0.284 0.000 0.835 239 S CB 2.018 65.465 63.200 0.410 0.000 1.122 239 S HN 1.422 nan 8.310 nan 0.000 0.462 240 I N -1.864 118.738 120.570 0.054 0.000 2.894 240 I HA 0.694 4.863 4.170 -0.002 0.000 0.302 240 I C -1.468 174.562 176.117 -0.145 0.000 1.188 240 I CA -1.149 60.162 61.300 0.018 0.000 1.014 240 I CB 2.238 40.301 38.000 0.105 0.000 1.242 240 I HN 0.582 nan 8.210 nan 0.000 0.430 241 K N 3.414 123.734 120.400 -0.134 0.000 2.164 241 K HA 0.727 5.046 4.320 -0.002 0.000 0.258 241 K C -0.922 175.671 176.600 -0.011 0.000 0.951 241 K CA -0.848 55.361 56.287 -0.130 0.000 0.844 241 K CB 2.471 34.913 32.500 -0.097 0.000 1.099 241 K HN 0.662 nan 8.250 nan 0.000 0.435 242 R N 1.728 122.239 120.500 0.018 0.000 2.536 242 R HA 0.462 4.800 4.340 -0.002 0.000 0.269 242 R C -0.372 175.907 176.300 -0.035 0.000 1.113 242 R CA 0.411 56.505 56.100 -0.010 0.000 0.948 242 R CB 1.263 31.561 30.300 -0.004 0.000 1.237 242 R HN 0.779 nan 8.270 nan 0.000 0.441 243 A N 2.356 125.120 122.820 -0.093 0.000 5.236 243 A HA -0.373 3.946 4.320 -0.002 0.000 0.326 243 A C 0.906 178.551 177.584 0.101 0.000 1.825 243 A CA 2.008 54.025 52.037 -0.033 0.000 0.710 243 A CB -2.283 16.629 19.000 -0.146 0.000 1.383 243 A HN 1.463 nan 8.150 nan 0.000 0.386 244 S N -0.033 115.795 115.700 0.213 0.000 2.539 244 S HA 0.649 5.118 4.470 -0.002 0.000 0.221 244 S C 0.645 175.464 174.600 0.365 0.000 0.987 244 S CA 1.118 59.489 58.200 0.284 0.000 0.929 244 S CB -0.107 63.319 63.200 0.376 0.000 0.832 244 S HN 2.234 nan 8.310 nan 0.000 0.492 245 A N 1.402 124.428 122.820 0.345 0.000 2.282 245 A HA 0.697 5.016 4.320 -0.002 0.000 0.319 245 A C -0.692 177.010 177.584 0.198 0.000 1.121 245 A CA -0.565 51.664 52.037 0.320 0.000 0.836 245 A CB 0.414 19.534 19.000 0.199 0.000 1.146 245 A HN 0.635 nan 8.150 nan 0.000 0.494 246 H N 0.555 119.682 119.070 0.094 0.000 2.646 246 H HA 0.635 5.190 4.556 -0.002 0.000 0.328 246 H C -1.162 174.160 175.328 -0.009 0.000 0.998 246 H CA -0.466 55.609 56.048 0.045 0.000 1.225 246 H CB 0.671 30.457 29.762 0.040 0.000 1.457 246 H HN 0.517 nan 8.280 nan 0.000 0.505 247 I N 6.902 127.483 120.570 0.018 0.000 2.378 247 I HA 0.281 4.449 4.170 -0.002 0.000 0.291 247 I C -0.477 175.675 176.117 0.059 0.000 0.992 247 I CA -0.632 60.666 61.300 -0.004 0.000 1.154 247 I CB 1.779 39.712 38.000 -0.111 0.000 1.315 247 I HN 0.504 nan 8.210 nan 0.000 0.448 248 I N 6.530 127.141 120.570 0.068 0.000 2.378 248 I HA 0.392 4.561 4.170 -0.002 0.000 0.291 248 I C -0.625 175.507 176.117 0.025 0.000 0.992 248 I CA -0.852 60.524 61.300 0.128 0.000 1.154 248 I CB 2.081 40.157 38.000 0.127 0.000 1.315 248 I HN 0.190 nan 8.210 nan 0.000 0.448 249 V N 7.378 127.264 119.914 -0.047 0.000 2.417 249 V HA 0.477 4.596 4.120 -0.002 0.000 0.291 249 V C 0.133 176.263 176.094 0.059 0.000 1.024 249 V CA -0.441 61.788 62.300 -0.119 0.000 0.861 249 V CB 1.656 33.169 31.823 -0.516 0.000 0.985 249 V HN 0.512 nan 8.190 nan 0.000 0.436 250 L N 2.699 124.001 121.223 0.131 0.000 2.298 250 L HA 0.715 5.054 4.340 -0.002 0.000 0.268 250 L C 0.155 177.154 176.870 0.216 0.000 1.010 250 L CA -0.567 54.393 54.840 0.201 0.000 0.812 250 L CB 1.986 44.160 42.059 0.191 0.000 1.331 250 L HN 0.597 nan 8.230 nan 0.000 0.450 251 S N -1.169 114.667 115.700 0.227 0.000 2.733 251 S HA 0.250 4.719 4.470 -0.002 0.000 0.307 251 S C 0.504 175.166 174.600 0.104 0.000 1.127 251 S CA -0.630 57.684 58.200 0.191 0.000 1.097 251 S CB 1.259 64.630 63.200 0.285 0.000 1.003 251 S HN 0.584 nan 8.310 nan 0.000 0.477 252 S N 3.700 119.359 115.700 -0.068 0.000 2.419 252 S HA -0.046 4.423 4.470 -0.002 0.000 0.233 252 S C 0.469 174.741 174.600 -0.547 0.000 1.016 252 S CA 1.127 59.118 58.200 -0.349 0.000 0.974 252 S CB -0.311 62.379 63.200 -0.849 0.000 0.786 252 S HN 0.878 nan 8.310 nan 0.000 0.492 253 Y N 0.956 121.312 120.300 0.094 0.000 2.555 253 Y HA 0.473 5.021 4.550 -0.002 0.000 0.259 253 Y C 1.212 177.147 175.900 0.059 0.000 1.179 253 Y CA -0.568 57.559 58.100 0.046 0.000 1.230 253 Y CB -0.049 38.439 38.460 0.048 0.000 1.146 253 Y HN 0.066 nan 8.280 nan 0.000 0.526 254 S N -0.117 115.648 115.700 0.109 0.000 2.677 254 S HA 0.827 5.296 4.470 -0.002 0.000 0.290 254 S C -0.096 174.424 174.600 -0.135 0.000 1.124 254 S CA -0.500 57.771 58.200 0.118 0.000 1.017 254 S CB 0.674 64.045 63.200 0.286 0.000 1.215 254 S HN 0.194 nan 8.310 nan 0.000 0.524 255 A N 0.305 123.034 122.820 -0.152 0.000 2.312 255 A HA 0.651 4.970 4.320 -0.002 0.000 0.326 255 A C -0.905 176.503 177.584 -0.294 0.000 1.172 255 A CA -0.435 51.387 52.037 -0.358 0.000 0.821 255 A CB 0.158 19.039 19.000 -0.198 0.000 1.166 255 A HN 0.902 nan 8.150 nan 0.000 0.493 256 Y N 0.649 120.910 120.300 -0.065 0.000 2.675 256 Y HA 0.474 5.023 4.550 -0.002 0.000 0.248 256 Y C 1.015 176.923 175.900 0.014 0.000 1.161 256 Y CA -1.070 57.034 58.100 0.006 0.000 1.203 256 Y CB -0.941 37.437 38.460 -0.137 0.000 1.262 256 Y HN 0.655 nan 8.280 nan 0.000 0.544 257 G N 1.952 110.756 108.800 0.007 0.000 2.760 257 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.236 257 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.236 257 G C -0.263 174.489 174.900 -0.247 0.000 1.243 257 G CA -0.612 44.444 45.100 -0.073 0.000 0.850 257 G HN 0.443 nan 8.290 nan 0.000 0.595 258 R N 0.727 120.925 120.500 -0.502 0.000 2.370 258 R HA 0.398 4.737 4.340 -0.002 0.000 0.309 258 R C 1.247 177.160 176.300 -0.645 0.000 1.059 258 R CA 0.928 56.318 56.100 -1.184 0.000 0.981 258 R CB -0.163 29.747 30.300 -0.649 0.000 0.972 258 R HN 1.230 nan 8.270 nan 0.000 0.437 259 G N 2.606 111.061 108.800 -0.575 0.000 2.259 259 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 259 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 259 G C 0.240 175.155 174.900 0.025 0.000 1.001 259 G CA 0.181 45.211 45.100 -0.115 0.000 0.627 259 G HN 0.813 nan 8.290 nan 0.000 0.501 260 T N -0.181 114.383 114.554 0.017 0.000 2.802 260 T HA 0.502 4.851 4.350 -0.002 0.000 0.305 260 T C -0.698 174.111 174.700 0.182 0.000 1.053 260 T CA -0.224 61.927 62.100 0.084 0.000 1.058 260 T CB 1.667 70.562 68.868 0.044 0.000 0.988 260 T HN 0.005 nan 8.240 nan 0.000 0.539 261 P HA -0.117 nan 4.420 nan 0.000 0.215 261 P C 1.826 179.259 177.300 0.221 0.000 1.153 261 P CA 1.057 64.342 63.100 0.307 0.000 0.853 261 P CB 0.033 32.002 31.700 0.447 0.000 0.788 262 Q N -1.580 118.081 119.800 -0.233 0.000 2.050 262 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 262 Q C 2.179 178.158 176.000 -0.034 0.000 0.980 262 Q CA 1.430 56.754 55.803 -0.798 0.000 0.840 262 Q CB -0.702 27.276 28.738 -1.268 0.000 0.898 262 Q HN 0.155 nan 8.270 nan 0.000 0.424 263 Y N 1.175 121.521 120.300 0.077 0.000 2.081 263 Y HA -0.293 4.256 4.550 -0.002 0.000 0.280 263 Y C 2.312 178.383 175.900 0.285 0.000 1.163 263 Y CA 2.405 60.685 58.100 0.301 0.000 1.135 263 Y CB -0.719 37.908 38.460 0.277 0.000 0.970 263 Y HN 0.108 nan 8.280 nan 0.000 0.498 264 T N 0.022 114.892 114.554 0.527 0.000 2.665 264 T HA -0.307 4.042 4.350 -0.002 0.000 0.268 264 T C 1.333 176.174 174.700 0.234 0.000 1.035 264 T CA 1.871 64.191 62.100 0.368 0.000 1.151 264 T CB -0.948 68.113 68.868 0.322 0.000 0.862 264 T HN 0.717 nan 8.240 nan 0.000 0.438 265 W N 1.589 122.956 121.300 0.112 0.000 2.354 265 W HA -0.097 4.561 4.660 -0.002 0.000 0.315 265 W C 2.022 178.538 176.519 -0.005 0.000 1.206 265 W CA 0.758 58.167 57.345 0.107 0.000 1.290 265 W CB -0.826 28.798 29.460 0.274 0.000 1.152 265 W HN 0.144 nan 8.180 nan 0.000 0.489 266 L N 1.950 123.198 121.223 0.041 0.000 2.043 266 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 266 L C 2.540 179.134 176.870 -0.460 0.000 1.075 266 L CA 2.673 57.333 54.840 -0.300 0.000 0.752 266 L CB -1.308 40.607 42.059 -0.240 0.000 0.891 266 L HN 0.122 nan 8.230 nan 0.000 0.432 267 K N -0.499 119.651 120.400 -0.418 0.000 1.978 267 K HA -0.295 4.024 4.320 -0.002 0.000 0.214 267 K C 2.322 178.559 176.600 -0.605 0.000 1.049 267 K CA 2.091 57.906 56.287 -0.788 0.000 0.939 267 K CB -0.216 31.860 32.500 -0.706 0.000 0.721 267 K HN 0.135 nan 8.250 nan 0.000 0.441 268 K N 0.908 121.055 120.400 -0.422 0.000 2.044 268 K HA -0.233 4.086 4.320 -0.002 0.000 0.210 268 K C 2.019 178.352 176.600 -0.444 0.000 1.049 268 K CA 2.061 58.139 56.287 -0.348 0.000 0.927 268 K CB -0.247 32.117 32.500 -0.227 0.000 0.713 268 K HN 0.195 nan 8.250 nan 0.000 0.443 269 E N 0.491 120.291 120.200 -0.667 0.000 2.085 269 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 269 E C 1.774 178.033 176.600 -0.568 0.000 0.994 269 E CA 1.470 57.440 56.400 -0.717 0.000 0.801 269 E CB -0.322 28.581 29.700 -1.327 0.000 0.743 269 E HN 0.338 nan 8.360 nan 0.000 0.453 270 L N -0.007 120.818 121.223 -0.662 0.000 2.079 270 L HA -0.186 4.153 4.340 -0.002 0.000 0.210 270 L C 2.641 179.106 176.870 -0.676 0.000 1.081 270 L CA 1.577 55.938 54.840 -0.798 0.000 0.752 270 L CB -0.313 41.023 42.059 -1.205 0.000 0.896 270 L HN 0.134 nan 8.230 nan 0.000 0.433 271 R N -0.121 120.092 120.500 -0.478 0.000 2.189 271 R HA -0.097 4.242 4.340 -0.002 0.000 0.223 271 R C 1.824 178.029 176.300 -0.159 0.000 1.092 271 R CA 0.713 56.697 56.100 -0.194 0.000 0.989 271 R CB -0.071 30.137 30.300 -0.153 0.000 0.876 271 R HN 0.368 nan 8.270 nan 0.000 0.457 272 K N 0.631 120.903 120.400 -0.212 0.000 2.487 272 K HA 0.090 4.409 4.320 -0.002 0.000 0.192 272 K C 0.160 176.683 176.600 -0.127 0.000 1.027 272 K CA 0.191 56.402 56.287 -0.127 0.000 1.054 272 K CB 0.486 32.931 32.500 -0.091 0.000 0.824 272 K HN -0.046 nan 8.250 nan 0.000 0.510 273 V N 2.450 122.211 119.914 -0.255 0.000 2.572 273 V HA 0.027 4.146 4.120 -0.002 0.000 0.291 273 V C 0.215 176.222 176.094 -0.146 0.000 1.039 273 V CA 0.086 62.177 62.300 -0.348 0.000 1.055 273 V CB 0.658 32.189 31.823 -0.488 0.000 0.969 273 V HN 0.105 nan 8.190 nan 0.000 0.482 274 K N 4.999 125.362 120.400 -0.062 0.000 2.464 274 K HA 0.396 4.715 4.320 -0.002 0.000 0.252 274 K C 0.720 177.308 176.600 -0.020 0.000 1.000 274 K CA -0.712 55.559 56.287 -0.027 0.000 0.951 274 K CB 1.176 33.692 32.500 0.027 0.000 1.183 274 K HN 0.413 nan 8.250 nan 0.000 0.445 275 R N 0.367 120.791 120.500 -0.126 0.000 2.193 275 R HA -0.081 4.258 4.340 -0.002 0.000 0.229 275 R C 1.315 177.710 176.300 0.158 0.000 1.110 275 R CA 1.061 57.087 56.100 -0.124 0.000 0.988 275 R CB -0.253 29.655 30.300 -0.653 0.000 0.871 275 R HN 0.514 nan 8.270 nan 0.000 0.458 276 S N 0.150 115.935 115.700 0.141 0.000 2.481 276 S HA -0.064 4.405 4.470 -0.002 0.000 0.231 276 S C 1.727 176.449 174.600 0.205 0.000 0.996 276 S CA 0.724 59.116 58.200 0.320 0.000 0.942 276 S CB 0.191 63.505 63.200 0.190 0.000 0.768 276 S HN 0.417 nan 8.310 nan 0.000 0.520 277 E N 1.608 121.890 120.200 0.138 0.000 2.228 277 E HA 0.010 4.359 4.350 -0.002 0.000 0.197 277 E C -0.272 176.400 176.600 0.119 0.000 0.909 277 E CA 0.859 57.323 56.400 0.107 0.000 0.911 277 E CB 0.581 30.339 29.700 0.096 0.000 0.887 277 E HN 0.542 nan 8.360 nan 0.000 0.481 278 T N 0.500 115.139 114.554 0.142 0.000 3.064 278 T HA 0.306 4.655 4.350 -0.002 0.000 0.367 278 T C -2.065 172.732 174.700 0.162 0.000 1.202 278 T CA -1.801 60.405 62.100 0.176 0.000 1.133 278 T CB 1.486 70.493 68.868 0.233 0.000 1.074 278 T HN -0.049 nan 8.240 nan 0.000 0.519 279 P HA -0.123 nan 4.420 nan 0.000 0.216 279 P C -0.166 177.051 177.300 -0.139 0.000 1.153 279 P CA 0.901 64.022 63.100 0.035 0.000 0.858 279 P CB 0.006 31.543 31.700 -0.271 0.000 0.789 280 W N 0.828 122.271 121.300 0.238 0.000 2.358 280 W HA 0.410 5.069 4.660 -0.002 0.000 0.307 280 W C 0.125 176.722 176.519 0.130 0.000 1.203 280 W CA -0.793 56.683 57.345 0.217 0.000 1.279 280 W CB 0.376 29.995 29.460 0.264 0.000 1.264 280 W HN -0.157 nan 8.180 nan 0.000 0.474 281 L N 6.644 128.037 121.223 0.284 0.000 2.277 281 L HA 0.558 4.897 4.340 -0.002 0.000 0.284 281 L C -0.749 176.143 176.870 0.038 0.000 1.028 281 L CA -0.597 54.319 54.840 0.127 0.000 0.835 281 L CB -0.119 41.964 42.059 0.040 0.000 1.215 281 L HN 0.307 nan 8.230 nan 0.000 0.425 282 I N 4.888 125.443 120.570 -0.025 0.000 2.493 282 I HA 0.538 4.707 4.170 -0.002 0.000 0.298 282 I C -0.612 175.408 176.117 -0.162 0.000 0.998 282 I CA -0.957 60.246 61.300 -0.162 0.000 1.137 282 I CB 2.067 39.934 38.000 -0.221 0.000 1.310 282 I HN 0.198 nan 8.210 nan 0.000 0.445 283 V N 6.375 126.143 119.914 -0.244 0.000 2.680 283 V HA 0.528 4.647 4.120 -0.002 0.000 0.309 283 V C -0.266 175.749 176.094 -0.131 0.000 1.052 283 V CA -0.582 61.586 62.300 -0.221 0.000 0.908 283 V CB 2.299 33.852 31.823 -0.449 0.000 1.001 283 V HN 0.456 nan 8.190 nan 0.000 0.431 284 L N 5.670 126.866 121.223 -0.046 0.000 2.354 284 L HA 0.854 5.193 4.340 -0.002 0.000 0.269 284 L C -0.436 176.471 176.870 0.061 0.000 1.005 284 L CA -0.546 54.313 54.840 0.032 0.000 0.819 284 L CB 1.901 43.986 42.059 0.043 0.000 1.311 284 L HN 0.778 nan 8.230 nan 0.000 0.423 285 M N -1.105 118.554 119.600 0.098 0.000 2.790 285 M HA 0.336 4.815 4.480 -0.002 0.000 0.272 285 M C -0.674 175.719 176.300 0.154 0.000 1.168 285 M CA -0.742 54.629 55.300 0.119 0.000 0.829 285 M CB 2.290 34.939 32.600 0.083 0.000 1.675 285 M HN 0.470 nan 8.290 nan 0.000 0.505 286 H N 0.905 120.009 119.070 0.057 0.000 2.300 286 H HA 0.370 4.925 4.556 -0.002 0.000 0.312 286 H C 0.312 175.659 175.328 0.033 0.000 1.057 286 H CA 2.107 58.206 56.048 0.085 0.000 1.380 286 H CB 0.349 30.195 29.762 0.141 0.000 1.424 286 H HN 0.674 nan 8.280 nan 0.000 0.534 287 S N 2.922 118.553 115.700 -0.115 0.000 2.505 287 S HA 0.181 4.650 4.470 -0.002 0.000 0.276 287 S C -2.524 172.017 174.600 -0.098 0.000 1.274 287 S CA -1.514 56.574 58.200 -0.187 0.000 1.053 287 S CB 0.480 63.519 63.200 -0.267 0.000 0.919 287 S HN 0.298 nan 8.310 nan 0.000 0.490 288 P HA 0.146 nan 4.420 nan 0.000 0.280 288 P C 0.634 177.865 177.300 -0.115 0.000 1.244 288 P CA -0.408 62.672 63.100 -0.033 0.000 0.784 288 P CB 0.855 32.558 31.700 0.005 0.000 0.913 289 L N 2.092 123.225 121.223 -0.150 0.000 2.072 289 L HA -0.046 4.293 4.340 -0.002 0.000 0.205 289 L C 0.606 177.046 176.870 -0.715 0.000 1.079 289 L CA 1.538 56.141 54.840 -0.396 0.000 0.752 289 L CB -0.486 41.367 42.059 -0.344 0.000 0.906 289 L HN 0.355 nan 8.230 nan 0.000 0.436 290 Y N 0.520 120.576 120.300 -0.407 0.000 2.356 290 Y HA 0.387 4.936 4.550 -0.002 0.000 0.334 290 Y C -0.094 175.725 175.900 -0.135 0.000 0.958 290 Y CA -0.852 56.984 58.100 -0.441 0.000 1.196 290 Y CB 1.014 39.089 38.460 -0.642 0.000 1.137 290 Y HN -0.005 nan 8.280 nan 0.000 0.485 291 N N 0.930 119.693 118.700 0.104 0.000 2.455 291 N HA 0.142 4.881 4.740 -0.002 0.000 0.285 291 N C -0.600 175.201 175.510 0.485 0.000 1.080 291 N CA -0.116 53.097 53.050 0.271 0.000 0.932 291 N CB 1.596 40.194 38.487 0.186 0.000 1.610 291 N HN 0.530 nan 8.380 nan 0.000 0.493 292 S N 1.585 117.552 115.700 0.446 0.000 2.568 292 S HA 0.227 4.696 4.470 -0.002 0.000 0.232 292 S C -0.149 174.501 174.600 0.082 0.000 0.975 292 S CA -0.359 58.006 58.200 0.276 0.000 0.949 292 S CB -0.312 62.922 63.200 0.057 0.000 0.829 292 S HN 0.453 nan 8.310 nan 0.000 0.479 293 Y N 2.086 122.440 120.300 0.091 0.000 2.392 293 Y HA 0.456 5.005 4.550 -0.002 0.000 0.323 293 Y C 1.688 177.614 175.900 0.043 0.000 1.291 293 Y CA -0.983 57.131 58.100 0.024 0.000 1.345 293 Y CB 0.511 38.998 38.460 0.044 0.000 1.320 293 Y HN 0.023 nan 8.280 nan 0.000 0.518 294 N N -0.684 118.128 118.700 0.186 0.000 2.250 294 N HA -0.153 4.586 4.740 -0.002 0.000 0.181 294 N C 0.187 175.823 175.510 0.210 0.000 1.017 294 N CA 0.608 53.725 53.050 0.112 0.000 0.866 294 N CB -0.154 38.352 38.487 0.032 0.000 0.985 294 N HN 0.609 nan 8.380 nan 0.000 0.429 295 H N 1.450 120.547 119.070 0.044 0.000 2.975 295 H HA -0.062 4.493 4.556 -0.002 0.000 0.303 295 H C 0.124 175.408 175.328 -0.074 0.000 1.023 295 H CA 0.350 56.313 56.048 -0.141 0.000 1.473 295 H CB 0.073 29.671 29.762 -0.273 0.000 1.498 295 H HN 0.309 nan 8.280 nan 0.000 0.549 296 H N 2.440 121.411 119.070 -0.165 0.000 3.080 296 H HA -0.259 4.296 4.556 -0.002 0.000 0.254 296 H C -0.104 175.238 175.328 0.023 0.000 1.179 296 H CA 0.859 56.814 56.048 -0.154 0.000 1.144 296 H CB -2.143 27.421 29.762 -0.329 0.000 1.261 296 H HN 0.489 nan 8.280 nan 0.000 0.333 297 F N 2.075 122.067 119.950 0.071 0.000 2.602 297 F HA 0.114 4.640 4.527 -0.002 0.000 0.385 297 F C 1.495 177.314 175.800 0.032 0.000 1.063 297 F CA 1.161 59.199 58.000 0.062 0.000 1.233 297 F CB 0.189 39.225 39.000 0.059 0.000 1.067 297 F HN 0.299 nan 8.300 nan 0.000 0.564 298 M N 3.402 122.581 119.600 -0.700 0.000 2.872 298 M HA -0.305 4.174 4.480 -0.002 0.000 0.200 298 M C 0.934 177.053 176.300 -0.302 0.000 0.582 298 M CA 1.108 56.029 55.300 -0.631 0.000 0.706 298 M CB -1.506 30.629 32.600 -0.774 0.000 2.560 298 M HN 0.753 nan 8.290 nan 0.000 0.476 299 E N -0.025 120.073 120.200 -0.170 0.000 2.112 299 E HA -0.004 4.344 4.350 -0.002 0.000 0.190 299 E C 2.010 178.513 176.600 -0.161 0.000 0.979 299 E CA 0.984 57.326 56.400 -0.096 0.000 0.814 299 E CB 0.005 29.711 29.700 0.010 0.000 0.762 299 E HN 0.754 nan 8.360 nan 0.000 0.460 300 G N 1.322 109.997 108.800 -0.207 0.000 2.586 300 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 300 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 300 G C 1.213 175.913 174.900 -0.333 0.000 1.128 300 G CA 0.234 45.175 45.100 -0.264 0.000 0.774 300 G HN 0.066 nan 8.290 nan 0.000 0.543 301 E N 1.340 121.345 120.200 -0.326 0.000 2.048 301 E HA -0.234 4.115 4.350 -0.002 0.000 0.202 301 E C 2.923 179.335 176.600 -0.314 0.000 1.021 301 E CA 1.347 57.548 56.400 -0.332 0.000 0.825 301 E CB -0.869 28.660 29.700 -0.285 0.000 0.756 301 E HN 0.340 nan 8.360 nan 0.000 0.454 302 A N 1.407 124.074 122.820 -0.256 0.000 1.849 302 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 302 A C 2.337 179.631 177.584 -0.483 0.000 1.202 302 A CA 2.522 54.409 52.037 -0.250 0.000 0.629 302 A CB -0.822 18.127 19.000 -0.086 0.000 0.834 302 A HN 0.363 nan 8.150 nan 0.000 0.447 303 M N -1.165 118.035 119.600 -0.667 0.000 2.346 303 M HA -0.163 4.316 4.480 -0.002 0.000 0.263 303 M C 2.175 178.013 176.300 -0.770 0.000 1.064 303 M CA 1.726 56.364 55.300 -1.103 0.000 1.083 303 M CB -0.122 31.895 32.600 -0.971 0.000 1.399 303 M HN 0.476 nan 8.290 nan 0.000 0.435 304 R N -0.394 119.791 120.500 -0.525 0.000 2.066 304 R HA -0.134 4.205 4.340 -0.002 0.000 0.232 304 R C 2.145 178.186 176.300 -0.432 0.000 1.131 304 R CA 2.038 57.877 56.100 -0.434 0.000 0.955 304 R CB -0.623 29.411 30.300 -0.443 0.000 0.851 304 R HN 0.593 nan 8.270 nan 0.000 0.432 305 T N -1.204 113.112 114.554 -0.397 0.000 2.996 305 T HA -0.093 4.256 4.350 -0.002 0.000 0.271 305 T C 1.567 176.035 174.700 -0.388 0.000 1.126 305 T CA 1.276 63.189 62.100 -0.312 0.000 1.103 305 T CB 0.019 68.748 68.868 -0.232 0.000 0.870 305 T HN 0.053 nan 8.240 nan 0.000 0.528 306 K N -0.806 119.218 120.400 -0.627 0.000 2.329 306 K HA 0.403 4.721 4.320 -0.002 0.000 0.198 306 K C 0.959 176.938 176.600 -1.035 0.000 1.085 306 K CA 0.290 56.074 56.287 -0.838 0.000 0.961 306 K CB 0.210 32.015 32.500 -1.159 0.000 0.971 306 K HN 0.393 nan 8.250 nan 0.000 0.502 307 F N 0.249 119.654 119.950 -0.908 0.000 2.724 307 F HA 0.325 4.851 4.527 -0.002 0.000 0.306 307 F C 1.743 176.806 175.800 -1.228 0.000 1.100 307 F CA -0.567 56.649 58.000 -1.306 0.000 1.255 307 F CB -0.146 38.104 39.000 -1.250 0.000 1.072 307 F HN 0.061 nan 8.300 nan 0.000 0.589 308 E N 1.323 121.218 120.200 -0.508 0.000 2.049 308 E HA -0.257 4.091 4.350 -0.002 0.000 0.198 308 E C 2.424 178.992 176.600 -0.053 0.000 1.007 308 E CA 1.813 58.111 56.400 -0.170 0.000 0.809 308 E CB -0.081 29.606 29.700 -0.022 0.000 0.749 308 E HN 0.225 nan 8.360 nan 0.000 0.450 309 A N 0.713 123.500 122.820 -0.056 0.000 1.903 309 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 309 A C 1.892 179.634 177.584 0.264 0.000 1.191 309 A CA 1.926 54.028 52.037 0.108 0.000 0.638 309 A CB -1.372 17.708 19.000 0.133 0.000 0.823 309 A HN 0.568 nan 8.150 nan 0.000 0.451 310 W N -0.834 120.431 121.300 -0.058 0.000 2.338 310 W HA -0.120 4.539 4.660 -0.002 0.000 0.304 310 W C 2.077 178.730 176.519 0.224 0.000 1.212 310 W CA 0.692 58.064 57.345 0.045 0.000 1.264 310 W CB -1.707 27.646 29.460 -0.180 0.000 1.142 310 W HN 0.364 nan 8.180 nan 0.000 0.512 311 F N 0.169 120.307 119.950 0.312 0.000 2.102 311 F HA -0.190 4.336 4.527 -0.002 0.000 0.298 311 F C 2.353 178.254 175.800 0.169 0.000 1.105 311 F CA 0.907 59.018 58.000 0.185 0.000 1.239 311 F CB -1.743 37.325 39.000 0.114 0.000 0.991 311 F HN -0.292 nan 8.300 nan 0.000 0.474 312 V N 0.352 120.477 119.914 0.350 0.000 2.261 312 V HA -0.304 3.814 4.120 -0.002 0.000 0.246 312 V C 2.427 178.613 176.094 0.153 0.000 1.047 312 V CA 2.165 64.594 62.300 0.215 0.000 1.015 312 V CB -0.934 30.992 31.823 0.172 0.000 0.642 312 V HN 0.283 nan 8.190 nan 0.000 0.446 313 K N -0.388 120.104 120.400 0.154 0.000 2.074 313 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 313 K C 1.895 178.400 176.600 -0.159 0.000 1.048 313 K CA 2.131 58.413 56.287 -0.009 0.000 0.926 313 K CB -0.282 32.206 32.500 -0.019 0.000 0.713 313 K HN 0.547 nan 8.250 nan 0.000 0.444 314 Y N 0.661 120.997 120.300 0.060 0.000 2.466 314 Y HA 0.211 4.759 4.550 -0.002 0.000 0.272 314 Y C -0.223 175.692 175.900 0.026 0.000 1.169 314 Y CA 0.098 58.208 58.100 0.018 0.000 1.285 314 Y CB 0.405 38.863 38.460 -0.003 0.000 1.078 314 Y HN -0.017 nan 8.280 nan 0.000 0.523 315 K N 0.250 120.744 120.400 0.158 0.000 3.244 315 K HA -0.156 4.163 4.320 -0.002 0.000 0.270 315 K C -0.157 176.505 176.600 0.104 0.000 1.016 315 K CA 0.533 56.886 56.287 0.110 0.000 0.754 315 K CB -1.888 30.656 32.500 0.074 0.000 1.326 315 K HN 0.223 nan 8.250 nan 0.000 0.465 316 V N -1.070 118.901 119.914 0.095 0.000 2.655 316 V HA -0.010 4.109 4.120 -0.002 0.000 0.300 316 V C 1.422 177.508 176.094 -0.013 0.000 1.044 316 V CA 0.179 62.479 62.300 -0.000 0.000 1.095 316 V CB 1.142 32.879 31.823 -0.143 0.000 0.952 316 V HN 0.279 nan 8.190 nan 0.000 0.485 317 D N 3.379 123.810 120.400 0.052 0.000 2.075 317 D HA -0.002 4.636 4.640 -0.002 0.000 0.196 317 D C 0.666 176.965 176.300 -0.001 0.000 0.985 317 D CA 1.938 56.036 54.000 0.162 0.000 0.834 317 D CB 0.183 41.246 40.800 0.439 0.000 0.987 317 D HN 0.591 nan 8.370 nan 0.000 0.452 318 V N 0.021 119.785 119.914 -0.250 0.000 3.074 318 V HA 0.548 4.667 4.120 -0.002 0.000 0.314 318 V C -0.140 175.507 176.094 -0.745 0.000 1.117 318 V CA -0.897 61.045 62.300 -0.597 0.000 1.014 318 V CB 2.795 33.949 31.823 -1.115 0.000 1.057 318 V HN -0.167 nan 8.190 nan 0.000 0.438 319 V N 1.841 121.219 119.914 -0.894 0.000 2.532 319 V HA 0.490 4.609 4.120 -0.002 0.000 0.294 319 V C -1.281 174.450 176.094 -0.605 0.000 1.036 319 V CA -0.212 61.692 62.300 -0.660 0.000 0.876 319 V CB 1.350 32.849 31.823 -0.541 0.000 1.012 319 V HN 0.670 nan 8.190 nan 0.000 0.432 320 F N 3.032 122.865 119.950 -0.195 0.000 2.422 320 F HA 0.896 5.422 4.527 -0.002 0.000 0.333 320 F C 0.611 176.375 175.800 -0.059 0.000 1.095 320 F CA -0.229 57.696 58.000 -0.126 0.000 1.038 320 F CB 1.904 40.815 39.000 -0.149 0.000 1.156 320 F HN 0.599 nan 8.300 nan 0.000 0.483 321 A N 0.896 123.815 122.820 0.164 0.000 2.552 321 A HA 0.947 5.266 4.320 -0.002 0.000 0.288 321 A C -0.436 177.186 177.584 0.064 0.000 1.193 321 A CA -0.088 52.000 52.037 0.085 0.000 0.713 321 A CB 1.191 20.213 19.000 0.037 0.000 1.305 321 A HN 0.916 nan 8.150 nan 0.000 0.424 322 G N -2.548 106.228 108.800 -0.041 0.000 3.310 322 G HA2 0.488 4.446 3.960 -0.002 0.000 0.174 322 G HA3 0.488 4.446 3.960 -0.002 0.000 0.174 322 G C 0.261 175.079 174.900 -0.136 0.000 1.097 322 G CA 1.189 46.271 45.100 -0.030 0.000 0.795 322 G HN 1.953 nan 8.290 nan 0.000 0.670 323 H N -2.519 116.326 119.070 -0.375 0.000 4.723 323 H HA -0.202 4.353 4.556 -0.002 0.000 0.103 323 H C 0.045 175.367 175.328 -0.010 0.000 0.619 323 H CA 1.538 57.406 56.048 -0.301 0.000 1.203 323 H CB -1.037 28.372 29.762 -0.587 0.000 0.604 323 H HN 0.429 nan 8.280 nan 0.000 0.623 324 V N 2.252 122.146 119.914 -0.033 0.000 2.313 324 V HA 0.204 4.323 4.120 -0.002 0.000 0.278 324 V C 0.170 176.236 176.094 -0.046 0.000 1.017 324 V CA -0.261 61.970 62.300 -0.115 0.000 0.823 324 V CB 0.949 32.655 31.823 -0.195 0.000 1.010 324 V HN 0.433 nan 8.190 nan 0.000 0.443 325 H N 4.472 123.550 119.070 0.014 0.000 3.629 325 H HA 0.522 5.077 4.556 -0.002 0.000 0.245 325 H C 0.561 175.807 175.328 -0.137 0.000 1.599 325 H CA 0.435 56.482 56.048 -0.001 0.000 1.557 325 H CB 0.203 29.975 29.762 0.017 0.000 1.823 325 H HN 0.870 nan 8.280 nan 0.000 0.614 326 A N 1.778 124.574 122.820 -0.039 0.000 2.375 326 A HA 0.360 4.678 4.320 -0.002 0.000 0.299 326 A C -2.281 175.294 177.584 -0.016 0.000 1.044 326 A CA -0.824 51.146 52.037 -0.112 0.000 0.585 326 A CB 0.726 19.450 19.000 -0.459 0.000 1.438 326 A HN 0.360 nan 8.150 nan 0.000 0.574 327 Y N 0.544 120.727 120.300 -0.194 0.000 2.536 327 Y HA 0.777 5.326 4.550 -0.002 0.000 0.347 327 Y C -0.476 175.272 175.900 -0.255 0.000 1.000 327 Y CA -0.257 57.628 58.100 -0.359 0.000 1.051 327 Y CB 1.931 39.804 38.460 -0.979 0.000 1.259 327 Y HN 1.070 nan 8.280 nan 0.000 0.468 328 E N 4.008 123.619 120.200 -0.981 0.000 2.388 328 E HA 0.410 4.758 4.350 -0.002 0.000 0.282 328 E C -2.074 174.089 176.600 -0.728 0.000 1.026 328 E CA -0.845 55.123 56.400 -0.721 0.000 0.820 328 E CB 1.652 31.283 29.700 -0.115 0.000 1.226 328 E HN 0.797 nan 8.360 nan 0.000 0.432 329 R N 1.834 122.061 120.500 -0.455 0.000 2.795 329 R HA 0.673 5.012 4.340 -0.002 0.000 0.275 329 R C -1.319 174.960 176.300 -0.035 0.000 0.981 329 R CA -0.487 55.499 56.100 -0.190 0.000 0.917 329 R CB 2.212 32.488 30.300 -0.041 0.000 1.202 329 R HN 0.540 nan 8.270 nan 0.000 0.469 330 S N 0.663 116.371 115.700 0.014 0.000 2.709 330 S HA 0.413 4.882 4.470 -0.002 0.000 0.302 330 S C -1.261 173.353 174.600 0.024 0.000 1.127 330 S CA -0.905 57.326 58.200 0.052 0.000 0.905 330 S CB 1.713 64.967 63.200 0.091 0.000 1.151 330 S HN 0.480 nan 8.310 nan 0.000 0.510 331 E N 1.411 121.624 120.200 0.021 0.000 2.319 331 E HA 0.236 4.585 4.350 -0.002 0.000 0.268 331 E C -0.345 176.250 176.600 -0.007 0.000 1.050 331 E CA -0.370 56.031 56.400 0.001 0.000 0.878 331 E CB 0.556 30.262 29.700 0.009 0.000 1.066 331 E HN 0.361 nan 8.360 nan 0.000 0.406 332 R N 0.875 121.372 120.500 -0.005 0.000 2.399 332 R HA 0.208 4.547 4.340 -0.002 0.000 0.324 332 R C -0.463 175.838 176.300 0.003 0.000 1.030 332 R CA 0.062 56.168 56.100 0.010 0.000 0.984 332 R CB 0.153 30.465 30.300 0.019 0.000 0.961 332 R HN 0.123 nan 8.270 nan 0.000 0.433 333 V N 1.992 121.898 119.914 -0.013 0.000 2.888 333 V HA 0.334 4.452 4.120 -0.002 0.000 0.309 333 V C -0.279 175.795 176.094 -0.033 0.000 1.114 333 V CA -0.629 61.624 62.300 -0.078 0.000 0.940 333 V CB 2.378 34.053 31.823 -0.247 0.000 1.021 333 V HN 0.918 nan 8.190 nan 0.000 0.426 334 S N 2.567 118.281 115.700 0.023 0.000 2.751 334 S HA 0.742 5.211 4.470 -0.002 0.000 0.310 334 S C -0.608 174.056 174.600 0.107 0.000 1.128 334 S CA -0.505 57.763 58.200 0.113 0.000 0.931 334 S CB 2.213 65.478 63.200 0.110 0.000 1.177 334 S HN 0.849 nan 8.310 nan 0.000 0.530 335 N N 0.346 119.122 118.700 0.126 0.000 2.728 335 N HA 0.140 4.879 4.740 -0.002 0.000 0.221 335 N C -0.512 175.036 175.510 0.064 0.000 1.412 335 N CA -0.195 52.907 53.050 0.087 0.000 1.003 335 N CB -0.262 38.276 38.487 0.085 0.000 1.525 335 N HN 0.801 nan 8.380 nan 0.000 0.552 336 I N -2.024 118.589 120.570 0.071 0.000 3.736 336 I HA 0.581 4.750 4.170 -0.002 0.000 0.338 336 I C 0.660 176.817 176.117 0.066 0.000 1.558 336 I CA -0.361 60.975 61.300 0.061 0.000 1.147 336 I CB 0.618 38.656 38.000 0.064 0.000 1.275 336 I HN 0.123 nan 8.210 nan 0.000 0.454 337 A N 0.249 123.119 122.820 0.084 0.000 2.259 337 A HA 0.174 4.493 4.320 -0.002 0.000 0.213 337 A C 0.649 178.298 177.584 0.109 0.000 1.209 337 A CA -0.153 51.932 52.037 0.080 0.000 0.910 337 A CB -0.144 18.898 19.000 0.069 0.000 0.946 337 A HN 0.510 nan 8.150 nan 0.000 0.497 338 Y N 2.138 122.431 120.300 -0.011 0.000 2.712 338 Y HA 0.223 4.772 4.550 -0.002 0.000 0.333 338 Y C 0.100 175.988 175.900 -0.019 0.000 1.225 338 Y CA 0.327 58.417 58.100 -0.017 0.000 1.499 338 Y CB 0.693 39.136 38.460 -0.027 0.000 1.288 338 Y HN 0.028 nan 8.280 nan 0.000 0.575 339 K N 8.424 128.482 120.400 -0.570 0.000 3.278 339 K HA 0.198 4.516 4.320 -0.002 0.000 0.200 339 K C 0.365 176.539 176.600 -0.710 0.000 1.107 339 K CA -0.055 55.950 56.287 -0.470 0.000 0.923 339 K CB 0.143 32.510 32.500 -0.222 0.000 0.787 339 K HN 0.803 nan 8.250 nan 0.000 0.481 340 I N -0.810 118.829 120.570 -1.552 0.000 4.823 340 I HA -0.443 3.726 4.170 -0.002 0.000 0.040 340 I C 1.790 177.625 176.117 -0.471 0.000 0.632 340 I CA 2.898 63.592 61.300 -1.011 0.000 0.503 340 I CB -2.413 35.377 38.000 -0.349 0.000 0.507 340 I HN 0.385 nan 8.210 nan 0.000 0.153 341 T N -0.498 113.898 114.554 -0.264 0.000 3.100 341 T HA 0.025 4.373 4.350 -0.002 0.000 0.253 341 T C 0.949 175.610 174.700 -0.065 0.000 1.118 341 T CA 0.930 62.971 62.100 -0.099 0.000 1.058 341 T CB -0.425 68.400 68.868 -0.070 0.000 0.953 341 T HN 0.655 nan 8.240 nan 0.000 0.515 342 D N 1.351 121.681 120.400 -0.116 0.000 2.324 342 D HA 0.130 4.769 4.640 -0.002 0.000 0.235 342 D C 1.747 178.074 176.300 0.045 0.000 1.095 342 D CA 0.473 54.451 54.000 -0.037 0.000 0.871 342 D CB -0.915 39.851 40.800 -0.056 0.000 0.906 342 D HN 0.489 nan 8.370 nan 0.000 0.522 343 G N 0.986 109.859 108.800 0.122 0.000 2.230 343 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.270 343 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.270 343 G C 0.717 175.720 174.900 0.172 0.000 0.987 343 G CA 0.613 45.814 45.100 0.168 0.000 0.664 343 G HN 0.495 nan 8.290 nan 0.000 0.539 344 L N 1.266 122.604 121.223 0.193 0.000 2.803 344 L HA 0.209 4.548 4.340 -0.002 0.000 0.241 344 L C 1.652 178.623 176.870 0.169 0.000 1.404 344 L CA 0.081 55.010 54.840 0.148 0.000 1.211 344 L CB -0.430 41.693 42.059 0.107 0.000 1.585 344 L HN 0.566 nan 8.230 nan 0.000 0.430 345 C N -2.623 116.740 119.300 0.106 0.000 2.447 345 C HA 0.489 4.948 4.460 -0.002 0.000 0.402 345 C C 0.571 175.540 174.990 -0.035 0.000 1.356 345 C CA -0.502 58.482 59.018 -0.057 0.000 1.712 345 C CB -1.193 26.343 27.740 -0.339 0.000 2.540 345 C HN 0.415 nan 8.230 nan 0.000 0.593 346 T N 2.795 117.364 114.554 0.024 0.000 2.991 346 T HA 0.475 4.824 4.350 -0.002 0.000 0.303 346 T C -2.890 171.848 174.700 0.064 0.000 1.015 346 T CA -0.368 61.760 62.100 0.046 0.000 1.007 346 T CB 1.876 70.775 68.868 0.051 0.000 1.034 346 T HN 0.141 nan 8.240 nan 0.000 0.446 347 P HA 0.199 nan 4.420 nan 0.000 0.262 347 P C -0.669 176.675 177.300 0.073 0.000 1.182 347 P CA -0.281 62.873 63.100 0.090 0.000 0.761 347 P CB 0.305 32.087 31.700 0.137 0.000 0.795 348 V N 0.277 120.219 119.914 0.046 0.000 3.001 348 V HA 0.538 4.657 4.120 -0.002 0.000 0.314 348 V C -0.089 176.019 176.094 0.022 0.000 1.099 348 V CA -1.440 60.882 62.300 0.037 0.000 0.989 348 V CB 2.017 33.862 31.823 0.036 0.000 1.040 348 V HN 0.302 nan 8.190 nan 0.000 0.434 349 K N 1.608 122.020 120.400 0.020 0.000 2.350 349 K HA 0.288 4.607 4.320 -0.002 0.000 0.279 349 K C -0.890 175.721 176.600 0.019 0.000 1.027 349 K CA 0.008 56.303 56.287 0.014 0.000 0.969 349 K CB 0.487 32.996 32.500 0.014 0.000 0.954 349 K HN 1.004 nan 8.250 nan 0.000 0.474 350 D N 2.878 123.291 120.400 0.022 0.000 2.936 350 D HA 0.084 4.723 4.640 -0.002 0.000 0.238 350 D C -0.169 176.150 176.300 0.031 0.000 1.248 350 D CA -0.331 53.687 54.000 0.030 0.000 0.903 350 D CB 1.660 42.487 40.800 0.045 0.000 1.544 350 D HN 0.480 nan 8.370 nan 0.000 0.543 351 Q N 1.404 121.218 119.800 0.024 0.000 2.403 351 Q HA 0.116 4.455 4.340 -0.002 0.000 0.203 351 Q C 0.869 176.889 176.000 0.035 0.000 0.932 351 Q CA 0.285 56.104 55.803 0.028 0.000 0.945 351 Q CB 0.587 29.335 28.738 0.017 0.000 1.045 351 Q HN 0.298 nan 8.270 nan 0.000 0.511 352 S N 0.028 115.749 115.700 0.036 0.000 2.517 352 S HA 0.230 4.699 4.470 -0.002 0.000 0.214 352 S C 0.742 175.382 174.600 0.067 0.000 0.991 352 S CA -0.078 58.147 58.200 0.041 0.000 0.906 352 S CB 0.428 63.645 63.200 0.029 0.000 0.789 352 S HN 0.337 nan 8.310 nan 0.000 0.513 353 A N 3.492 126.356 122.820 0.072 0.000 2.340 353 A HA 0.568 4.887 4.320 -0.002 0.000 0.268 353 A C -2.350 175.249 177.584 0.025 0.000 1.100 353 A CA -1.548 50.544 52.037 0.091 0.000 0.803 353 A CB 0.092 19.172 19.000 0.133 0.000 1.043 353 A HN 0.124 nan 8.150 nan 0.000 0.488 354 P HA 0.240 nan 4.420 nan 0.000 0.276 354 P C -0.660 176.460 177.300 -0.301 0.000 1.261 354 P CA -0.232 62.733 63.100 -0.226 0.000 0.800 354 P CB 0.815 32.233 31.700 -0.470 0.000 1.066 355 V N 2.160 121.962 119.914 -0.187 0.000 2.406 355 V HA 0.106 4.225 4.120 -0.002 0.000 0.272 355 V C -0.209 175.723 176.094 -0.269 0.000 1.043 355 V CA -0.173 62.067 62.300 -0.099 0.000 0.915 355 V CB -0.688 31.195 31.823 0.099 0.000 0.988 355 V HN 0.335 nan 8.190 nan 0.000 0.466 356 Y N 5.525 125.758 120.300 -0.111 0.000 2.425 356 Y HA 0.532 5.081 4.550 -0.002 0.000 0.347 356 Y C 0.392 176.204 175.900 -0.146 0.000 0.976 356 Y CA -0.455 57.571 58.100 -0.124 0.000 1.190 356 Y CB 0.486 38.961 38.460 0.026 0.000 1.136 356 Y HN 0.428 nan 8.280 nan 0.000 0.517 357 I N 3.006 123.492 120.570 -0.140 0.000 2.493 357 I HA 0.417 4.586 4.170 -0.002 0.000 0.298 357 I C -0.102 176.027 176.117 0.019 0.000 0.998 357 I CA -0.793 60.441 61.300 -0.109 0.000 1.137 357 I CB 2.238 40.123 38.000 -0.191 0.000 1.310 357 I HN 0.554 nan 8.210 nan 0.000 0.445 358 T N 5.056 119.627 114.554 0.028 0.000 2.840 358 T HA 0.539 4.887 4.350 -0.002 0.000 0.287 358 T C -0.246 174.551 174.700 0.162 0.000 0.991 358 T CA -0.608 61.540 62.100 0.080 0.000 0.964 358 T CB 1.121 70.001 68.868 0.021 0.000 0.954 358 T HN 0.457 nan 8.240 nan 0.000 0.438 359 I N 1.077 121.773 120.570 0.210 0.000 3.061 359 I HA 0.439 4.607 4.170 -0.002 0.000 0.341 359 I C 0.794 177.029 176.117 0.195 0.000 1.457 359 I CA -0.757 60.698 61.300 0.259 0.000 0.921 359 I CB -0.220 37.955 38.000 0.292 0.000 1.845 359 I HN 0.845 nan 8.210 nan 0.000 0.535 360 G N 2.267 111.169 108.800 0.170 0.000 3.414 360 G HA2 0.024 3.983 3.960 -0.002 0.000 0.258 360 G HA3 0.024 3.983 3.960 -0.002 0.000 0.258 360 G C 0.274 175.344 174.900 0.284 0.000 1.348 360 G CA 0.081 45.315 45.100 0.223 0.000 1.319 360 G HN 0.638 nan 8.290 nan 0.000 0.555 361 D N -0.821 119.747 120.400 0.280 0.000 2.643 361 D HA 0.282 4.921 4.640 -0.002 0.000 0.244 361 D C 1.467 178.031 176.300 0.439 0.000 1.257 361 D CA -0.113 54.100 54.000 0.356 0.000 0.831 361 D CB 0.479 41.484 40.800 0.340 0.000 1.043 361 D HN 0.071 nan 8.370 nan 0.000 0.488 362 A N -0.221 122.774 122.820 0.292 0.000 2.208 362 A HA 0.539 4.857 4.320 -0.002 0.000 0.209 362 A C 1.761 179.403 177.584 0.097 0.000 1.161 362 A CA 0.919 53.089 52.037 0.221 0.000 0.782 362 A CB -0.030 19.073 19.000 0.171 0.000 0.816 362 A HN 0.562 nan 8.150 nan 0.000 0.477 363 G N -0.548 108.269 108.800 0.027 0.000 3.876 363 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.203 363 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.203 363 G C 0.460 175.138 174.900 -0.371 0.000 1.162 363 G CA 0.465 45.327 45.100 -0.397 0.000 0.903 363 G HN 1.065 nan 8.290 nan 0.000 0.390 364 N N 0.498 119.009 118.700 -0.314 0.000 1.147 364 N HA -0.368 4.371 4.740 -0.002 0.000 0.110 364 N C 0.980 176.151 175.510 -0.565 0.000 0.748 364 N CA 2.235 54.861 53.050 -0.705 0.000 0.836 364 N CB -1.518 36.254 38.487 -1.192 0.000 1.055 364 N HN 1.260 nan 8.380 nan 0.000 0.639 365 Y N -0.303 119.645 120.300 -0.588 0.000 2.775 365 Y HA 0.589 5.137 4.550 -0.002 0.000 0.349 365 Y C 1.667 177.470 175.900 -0.162 0.000 1.094 365 Y CA -0.550 57.354 58.100 -0.328 0.000 1.467 365 Y CB -0.726 37.560 38.460 -0.289 0.000 1.272 365 Y HN 0.909 nan 8.280 nan 0.000 0.515 366 G N 0.061 108.696 108.800 -0.274 0.000 2.198 366 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.257 366 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.257 366 G C -0.580 174.386 174.900 0.110 0.000 1.042 366 G CA 0.211 45.234 45.100 -0.130 0.000 0.791 366 G HN 0.431 nan 8.290 nan 0.000 0.502 367 V N 1.427 121.334 119.914 -0.012 0.000 2.588 367 V HA 0.597 4.716 4.120 -0.002 0.000 0.304 367 V C 0.232 176.339 176.094 0.021 0.000 1.042 367 V CA -1.141 61.163 62.300 0.006 0.000 0.877 367 V CB 1.934 33.659 31.823 -0.164 0.000 0.996 367 V HN 0.247 nan 8.190 nan 0.000 0.425 368 I N 3.103 123.606 120.570 -0.112 0.000 2.437 368 I HA 0.420 4.589 4.170 -0.002 0.000 0.298 368 I C -0.293 175.750 176.117 -0.122 0.000 0.984 368 I CA -0.394 60.749 61.300 -0.262 0.000 1.214 368 I CB 2.058 39.734 38.000 -0.540 0.000 1.365 368 I HN 0.578 nan 8.210 nan 0.000 0.469 369 D N 4.199 124.544 120.400 -0.091 0.000 2.313 369 D HA 0.175 4.814 4.640 -0.002 0.000 0.239 369 D C 0.835 177.169 176.300 0.057 0.000 1.142 369 D CA 0.088 54.044 54.000 -0.073 0.000 0.847 369 D CB 1.565 42.301 40.800 -0.107 0.000 1.082 369 D HN 0.556 nan 8.370 nan 0.000 0.480 370 S N 1.703 117.446 115.700 0.071 0.000 2.524 370 S HA 0.011 4.480 4.470 -0.002 0.000 0.222 370 S C 0.740 175.386 174.600 0.077 0.000 1.040 370 S CA -0.407 57.854 58.200 0.102 0.000 0.915 370 S CB 0.097 63.309 63.200 0.020 0.000 0.831 370 S HN 0.166 nan 8.310 nan 0.000 0.492 371 N N 1.812 120.549 118.700 0.063 0.000 2.434 371 N HA 0.406 5.145 4.740 -0.002 0.000 0.268 371 N C -0.677 174.817 175.510 -0.026 0.000 1.256 371 N CA 0.575 53.630 53.050 0.008 0.000 0.914 371 N CB 0.190 38.681 38.487 0.006 0.000 1.088 371 N HN 0.439 nan 8.380 nan 0.000 0.478 372 M N 2.047 121.554 119.600 -0.155 0.000 2.706 372 M HA 0.500 4.979 4.480 -0.002 0.000 0.304 372 M C -0.226 175.928 176.300 -0.244 0.000 1.217 372 M CA -0.791 54.328 55.300 -0.302 0.000 0.922 372 M CB 1.446 33.794 32.600 -0.421 0.000 1.637 372 M HN 0.215 nan 8.290 nan 0.000 0.492 373 I N 1.891 122.284 120.570 -0.295 0.000 2.371 373 I HA 0.226 4.395 4.170 -0.002 0.000 0.290 373 I C -0.464 175.508 176.117 -0.241 0.000 1.028 373 I CA -0.286 60.834 61.300 -0.300 0.000 1.345 373 I CB 0.856 38.608 38.000 -0.415 0.000 1.407 373 I HN 0.597 nan 8.210 nan 0.000 0.501 374 Q N 7.386 127.071 119.800 -0.191 0.000 2.322 374 Q HA 0.543 4.882 4.340 -0.002 0.000 0.265 374 Q C -2.168 173.754 176.000 -0.129 0.000 0.985 374 Q CA -1.226 54.486 55.803 -0.151 0.000 0.849 374 Q CB 1.622 30.288 28.738 -0.120 0.000 1.274 374 Q HN 0.474 nan 8.270 nan 0.000 0.449 375 P HA 0.181 nan 4.420 nan 0.000 0.281 375 P C -1.150 176.051 177.300 -0.166 0.000 1.264 375 P CA -0.776 62.247 63.100 -0.127 0.000 0.824 375 P CB 0.889 32.531 31.700 -0.097 0.000 1.092 376 Q N 2.461 122.158 119.800 -0.172 0.000 2.275 376 Q HA 0.047 4.386 4.340 -0.002 0.000 0.293 376 Q C -1.667 174.187 176.000 -0.242 0.000 1.129 376 Q CA -1.027 54.648 55.803 -0.214 0.000 0.971 376 Q CB 0.045 28.681 28.738 -0.171 0.000 1.098 376 Q HN 0.256 nan 8.270 nan 0.000 0.386 377 P HA -0.017 nan 4.420 nan 0.000 0.272 377 P C -0.326 176.718 177.300 -0.427 0.000 1.240 377 P CA -0.051 62.789 63.100 -0.433 0.000 0.791 377 P CB 0.820 32.096 31.700 -0.707 0.000 0.978 378 E N 1.305 121.344 120.200 -0.269 0.000 2.065 378 E HA -0.295 4.054 4.350 -0.002 0.000 0.201 378 E C 2.004 178.537 176.600 -0.112 0.000 1.016 378 E CA 2.145 58.464 56.400 -0.136 0.000 0.818 378 E CB -1.923 27.753 29.700 -0.039 0.000 0.749 378 E HN 0.662 nan 8.360 nan 0.000 0.453 379 Y N 0.895 121.172 120.300 -0.038 0.000 2.241 379 Y HA -0.061 4.488 4.550 -0.002 0.000 0.286 379 Y C 1.149 177.007 175.900 -0.071 0.000 1.166 379 Y CA 0.760 58.811 58.100 -0.083 0.000 1.203 379 Y CB -0.903 37.480 38.460 -0.128 0.000 0.977 379 Y HN -0.051 nan 8.280 nan 0.000 0.529 380 S N 0.660 116.274 115.700 -0.142 0.000 2.455 380 S HA 0.528 4.997 4.470 -0.002 0.000 0.278 380 S C 1.137 175.718 174.600 -0.032 0.000 1.216 380 S CA -0.069 58.101 58.200 -0.051 0.000 1.055 380 S CB 0.660 63.740 63.200 -0.201 0.000 0.939 380 S HN 0.626 nan 8.310 nan 0.000 0.494 381 A N 4.916 127.752 122.820 0.026 0.000 1.984 381 A HA 0.411 4.730 4.320 -0.002 0.000 0.214 381 A C 0.265 177.950 177.584 0.169 0.000 1.173 381 A CA 0.322 52.398 52.037 0.065 0.000 0.673 381 A CB 0.031 19.069 19.000 0.063 0.000 0.830 381 A HN 0.929 nan 8.150 nan 0.000 0.453 382 F N -0.421 119.482 119.950 -0.078 0.000 2.652 382 F HA 0.534 5.060 4.527 -0.002 0.000 0.320 382 F C -1.530 174.183 175.800 -0.145 0.000 1.115 382 F CA -1.343 56.618 58.000 -0.065 0.000 1.053 382 F CB 0.758 39.758 39.000 0.001 0.000 1.297 382 F HN 0.224 nan 8.300 nan 0.000 0.471 383 R N 3.660 123.697 120.500 -0.770 0.000 2.698 383 R HA 0.795 5.134 4.340 -0.002 0.000 0.275 383 R C -1.738 174.168 176.300 -0.655 0.000 1.001 383 R CA -1.056 54.615 56.100 -0.714 0.000 0.896 383 R CB 2.603 32.670 30.300 -0.388 0.000 1.218 383 R HN 0.655 nan 8.270 nan 0.000 0.462 384 E N 1.320 121.280 120.200 -0.400 0.000 2.335 384 E HA 0.488 4.837 4.350 -0.002 0.000 0.280 384 E C -1.451 175.242 176.600 0.154 0.000 0.918 384 E CA -0.945 55.407 56.400 -0.078 0.000 0.765 384 E CB 2.150 31.893 29.700 0.071 0.000 1.218 384 E HN 0.784 nan 8.360 nan 0.000 0.425 385 A N 2.870 125.798 122.820 0.181 0.000 3.078 385 A HA 0.493 4.811 4.320 -0.002 0.000 0.279 385 A C -0.598 177.039 177.584 0.088 0.000 1.594 385 A CA -0.099 52.031 52.037 0.155 0.000 1.301 385 A CB 0.032 19.111 19.000 0.132 0.000 1.162 385 A HN 0.305 nan 8.150 nan 0.000 0.585 386 S N -0.236 115.588 115.700 0.207 0.000 2.632 386 S HA 0.771 5.239 4.470 -0.002 0.000 0.289 386 S C -0.879 173.816 174.600 0.159 0.000 1.115 386 S CA -0.393 57.901 58.200 0.156 0.000 0.889 386 S CB 0.755 64.133 63.200 0.297 0.000 1.116 386 S HN 0.401 nan 8.310 nan 0.000 0.486 387 F N 1.384 121.431 119.950 0.161 0.000 2.375 387 F HA 0.735 5.261 4.527 -0.002 0.000 0.333 387 F C 1.143 176.992 175.800 0.082 0.000 1.104 387 F CA 0.246 58.321 58.000 0.125 0.000 1.149 387 F CB 1.357 40.381 39.000 0.039 0.000 1.190 387 F HN 0.732 nan 8.300 nan 0.000 0.533 388 G N 1.045 110.062 108.800 0.363 0.000 2.342 388 G HA2 0.473 4.432 3.960 -0.002 0.000 0.297 388 G HA3 0.473 4.432 3.960 -0.002 0.000 0.297 388 G C -1.995 173.084 174.900 0.298 0.000 1.313 388 G CA -0.767 44.433 45.100 0.166 0.000 0.830 388 G HN 0.896 nan 8.290 nan 0.000 0.506 389 H N -2.296 116.833 119.070 0.099 0.000 3.043 389 H HA 0.892 5.447 4.556 -0.002 0.000 0.302 389 H C 0.181 175.592 175.328 0.139 0.000 1.506 389 H CA -0.719 55.395 56.048 0.110 0.000 1.282 389 H CB 1.756 31.542 29.762 0.040 0.000 1.914 389 H HN 1.204 nan 8.280 nan 0.000 0.625 390 G N -0.195 108.642 108.800 0.062 0.000 2.694 390 G HA2 0.562 4.520 3.960 -0.002 0.000 0.290 390 G HA3 0.562 4.520 3.960 -0.002 0.000 0.290 390 G C -1.552 173.325 174.900 -0.038 0.000 1.386 390 G CA -1.125 43.931 45.100 -0.074 0.000 0.872 390 G HN 0.458 nan 8.290 nan 0.000 0.475 391 M N 0.559 120.026 119.600 -0.222 0.000 2.386 391 M HA 0.422 4.901 4.480 -0.002 0.000 0.293 391 M C -1.998 174.286 176.300 -0.027 0.000 1.120 391 M CA -0.656 54.609 55.300 -0.057 0.000 0.909 391 M CB 2.240 34.787 32.600 -0.088 0.000 1.661 391 M HN 0.508 nan 8.290 nan 0.000 0.452 392 F N 2.863 122.819 119.950 0.009 0.000 2.552 392 F HA 0.349 4.874 4.527 -0.002 0.000 0.369 392 F C -0.395 175.415 175.800 0.017 0.000 1.112 392 F CA -0.687 57.360 58.000 0.078 0.000 1.129 392 F CB 0.446 39.530 39.000 0.141 0.000 1.360 392 F HN 0.459 nan 8.300 nan 0.000 0.473 393 D N 6.577 126.798 120.400 -0.298 0.000 2.411 393 D HA 0.230 4.869 4.640 -0.002 0.000 0.225 393 D C 0.076 176.220 176.300 -0.260 0.000 1.156 393 D CA 0.017 53.899 54.000 -0.198 0.000 0.874 393 D CB 0.514 41.228 40.800 -0.144 0.000 1.034 393 D HN 0.455 nan 8.370 nan 0.000 0.502 394 I N 4.626 125.114 120.570 -0.136 0.000 2.471 394 I HA 0.008 4.177 4.170 -0.002 0.000 0.286 394 I C 1.618 177.770 176.117 0.059 0.000 1.079 394 I CA -0.199 61.015 61.300 -0.143 0.000 1.398 394 I CB 0.950 38.934 38.000 -0.027 0.000 1.403 394 I HN 0.197 nan 8.210 nan 0.000 0.530 395 K N 4.755 125.256 120.400 0.169 0.000 2.218 395 K HA 0.267 4.585 4.320 -0.002 0.000 0.214 395 K C 0.414 177.170 176.600 0.260 0.000 1.033 395 K CA 0.702 57.135 56.287 0.243 0.000 0.949 395 K CB 0.038 32.751 32.500 0.355 0.000 0.993 395 K HN 0.549 nan 8.250 nan 0.000 0.464 396 N N 0.423 119.337 118.700 0.356 0.000 3.061 396 N HA 0.153 4.892 4.740 -0.002 0.000 0.346 396 N C 0.953 176.698 175.510 0.391 0.000 1.392 396 N CA -0.340 52.867 53.050 0.262 0.000 0.762 396 N CB 0.613 39.201 38.487 0.169 0.000 1.367 396 N HN 0.031 nan 8.380 nan 0.000 0.607 397 R N -0.618 119.952 120.500 0.118 0.000 2.299 397 R HA 0.083 4.422 4.340 -0.002 0.000 0.197 397 R C 0.701 176.935 176.300 -0.111 0.000 0.971 397 R CA 1.121 57.131 56.100 -0.149 0.000 1.030 397 R CB -0.390 29.499 30.300 -0.684 0.000 0.932 397 R HN 0.577 nan 8.270 nan 0.000 0.477 398 T N -3.232 111.446 114.554 0.206 0.000 2.999 398 T HA 0.199 4.547 4.350 -0.002 0.000 0.247 398 T C 0.533 175.552 174.700 0.532 0.000 1.012 398 T CA -0.137 62.133 62.100 0.282 0.000 1.048 398 T CB -0.021 68.877 68.868 0.049 0.000 1.020 398 T HN 0.198 nan 8.240 nan 0.000 0.478 399 H N 0.952 120.390 119.070 0.612 0.000 2.524 399 H HA 0.758 5.313 4.556 -0.002 0.000 0.353 399 H C -1.045 174.660 175.328 0.628 0.000 1.136 399 H CA -0.825 55.654 56.048 0.719 0.000 1.193 399 H CB 2.116 32.161 29.762 0.471 0.000 1.558 399 H HN 0.441 nan 8.280 nan 0.000 0.515 400 A N 2.624 125.752 122.820 0.513 0.000 2.488 400 A HA 0.216 4.535 4.320 -0.002 0.000 0.295 400 A C -1.634 175.838 177.584 -0.188 0.000 1.045 400 A CA -0.656 51.256 52.037 -0.209 0.000 0.703 400 A CB 1.503 19.766 19.000 -1.229 0.000 1.271 400 A HN 0.873 nan 8.150 nan 0.000 0.400 401 H N 3.199 121.893 119.070 -0.627 0.000 2.595 401 H HA 0.536 5.090 4.556 -0.002 0.000 0.313 401 H C -1.591 173.449 175.328 -0.479 0.000 1.023 401 H CA -0.406 55.134 56.048 -0.847 0.000 1.218 401 H CB 0.708 29.496 29.762 -1.623 0.000 1.403 401 H HN 0.595 nan 8.280 nan 0.000 0.477 402 F N 3.816 123.408 119.950 -0.597 0.000 2.370 402 F HA 0.386 4.912 4.527 -0.002 0.000 0.324 402 F C -0.660 174.840 175.800 -0.500 0.000 1.116 402 F CA -0.020 57.795 58.000 -0.308 0.000 1.123 402 F CB 1.125 40.330 39.000 0.341 0.000 1.238 402 F HN 0.479 nan 8.300 nan 0.000 0.536 403 S N 2.759 117.631 115.700 -1.379 0.000 2.570 403 S HA 0.414 4.883 4.470 -0.002 0.000 0.270 403 S C -2.171 171.910 174.600 -0.865 0.000 1.149 403 S CA -0.707 56.981 58.200 -0.854 0.000 0.837 403 S CB 1.588 64.437 63.200 -0.586 0.000 1.124 403 S HN 0.766 nan 8.310 nan 0.000 0.465 404 W N 3.482 124.439 121.300 -0.573 0.000 2.591 404 W HA 0.439 5.098 4.660 -0.002 0.000 0.311 404 W C -1.206 175.097 176.519 -0.359 0.000 1.003 404 W CA -0.610 56.431 57.345 -0.507 0.000 1.332 404 W CB 0.705 29.855 29.460 -0.517 0.000 1.272 404 W HN 0.787 nan 8.180 nan 0.000 0.412 405 N N 5.635 123.882 118.700 -0.754 0.000 2.422 405 N HA 0.277 5.015 4.740 -0.002 0.000 0.264 405 N C -0.122 174.888 175.510 -0.833 0.000 1.063 405 N CA -0.094 52.551 53.050 -0.674 0.000 0.959 405 N CB 0.809 39.030 38.487 -0.442 0.000 1.087 405 N HN 0.510 nan 8.380 nan 0.000 0.483 406 R N 2.538 122.571 120.500 -0.778 0.000 2.582 406 R HA 0.083 4.422 4.340 -0.002 0.000 0.271 406 R C 0.920 177.135 176.300 -0.141 0.000 1.078 406 R CA -0.556 55.164 56.100 -0.633 0.000 1.127 406 R CB 0.515 30.495 30.300 -0.533 0.000 1.038 406 R HN 0.608 nan 8.270 nan 0.000 0.500 407 N N 1.295 119.943 118.700 -0.087 0.000 2.309 407 N HA -0.127 4.612 4.740 -0.002 0.000 0.182 407 N C 1.246 176.799 175.510 0.073 0.000 1.018 407 N CA 1.207 54.196 53.050 -0.102 0.000 0.876 407 N CB 0.170 38.593 38.487 -0.107 0.000 0.972 407 N HN 0.453 nan 8.380 nan 0.000 0.434 408 Q N 0.343 120.171 119.800 0.045 0.000 2.123 408 Q HA 0.008 4.347 4.340 -0.002 0.000 0.199 408 Q C 0.065 176.102 176.000 0.061 0.000 0.966 408 Q CA 0.763 56.598 55.803 0.054 0.000 0.845 408 Q CB -0.024 28.732 28.738 0.031 0.000 0.907 408 Q HN 0.361 nan 8.270 nan 0.000 0.439 409 D N 0.009 120.429 120.400 0.032 0.000 2.372 409 D HA 0.235 4.874 4.640 -0.002 0.000 0.243 409 D C 0.421 176.718 176.300 -0.004 0.000 1.297 409 D CA 0.379 54.375 54.000 -0.007 0.000 0.958 409 D CB 0.077 40.833 40.800 -0.074 0.000 1.114 409 D HN 0.199 nan 8.370 nan 0.000 0.496 410 G N -1.004 107.754 108.800 -0.069 0.000 2.476 410 G HA2 0.301 4.260 3.960 -0.002 0.000 0.286 410 G HA3 0.301 4.260 3.960 -0.002 0.000 0.286 410 G C 1.244 176.000 174.900 -0.242 0.000 1.177 410 G CA -0.648 44.376 45.100 -0.127 0.000 0.870 410 G HN 0.258 nan 8.290 nan 0.000 0.528 411 V N 1.369 121.073 119.914 -0.349 0.000 2.311 411 V HA -0.334 3.785 4.120 -0.002 0.000 0.259 411 V C 2.881 178.846 176.094 -0.215 0.000 1.086 411 V CA 2.885 64.959 62.300 -0.376 0.000 1.078 411 V CB -0.593 31.072 31.823 -0.264 0.000 0.668 411 V HN 0.864 nan 8.190 nan 0.000 0.452 412 A N -1.276 121.454 122.820 -0.151 0.000 2.345 412 A HA 0.340 4.659 4.320 -0.002 0.000 0.225 412 A C 0.650 178.175 177.584 -0.098 0.000 1.243 412 A CA -0.027 51.945 52.037 -0.109 0.000 0.875 412 A CB 0.036 18.987 19.000 -0.081 0.000 0.929 412 A HN 0.300 nan 8.150 nan 0.000 0.502 413 V N 2.038 121.883 119.914 -0.115 0.000 2.389 413 V HA 0.074 4.193 4.120 -0.002 0.000 0.264 413 V C -0.019 176.000 176.094 -0.124 0.000 1.049 413 V CA -0.288 61.953 62.300 -0.097 0.000 0.932 413 V CB 0.411 32.182 31.823 -0.088 0.000 1.011 413 V HN 0.504 nan 8.190 nan 0.000 0.475 414 E N 4.134 124.280 120.200 -0.090 0.000 1.802 414 E HA 0.258 4.607 4.350 -0.002 0.000 0.265 414 E C 1.354 177.927 176.600 -0.044 0.000 1.168 414 E CA 0.078 56.421 56.400 -0.094 0.000 1.033 414 E CB 0.753 30.425 29.700 -0.046 0.000 1.095 414 E HN 0.828 nan 8.360 nan 0.000 0.436 415 A N 3.044 125.811 122.820 -0.089 0.000 2.093 415 A HA -0.205 4.114 4.320 -0.002 0.000 0.222 415 A C 0.834 178.568 177.584 0.250 0.000 1.162 415 A CA 1.543 53.605 52.037 0.041 0.000 0.655 415 A CB -0.059 18.870 19.000 -0.119 0.000 0.805 415 A HN 0.541 nan 8.150 nan 0.000 0.461 416 D N -2.859 117.713 120.400 0.286 0.000 2.661 416 D HA 0.556 5.195 4.640 -0.002 0.000 0.228 416 D C -1.120 175.286 176.300 0.176 0.000 1.210 416 D CA 0.355 54.520 54.000 0.275 0.000 0.826 416 D CB 1.656 42.882 40.800 0.710 0.000 1.542 416 D HN 0.074 nan 8.370 nan 0.000 0.447 417 S N 1.378 117.159 115.700 0.135 0.000 2.535 417 S HA 0.758 5.227 4.470 -0.002 0.000 0.272 417 S C -2.087 172.604 174.600 0.151 0.000 1.149 417 S CA -0.480 57.789 58.200 0.115 0.000 0.888 417 S CB 1.136 64.436 63.200 0.166 0.000 1.110 417 S HN 0.382 nan 8.310 nan 0.000 0.463 418 V N 3.150 123.145 119.914 0.135 0.000 3.000 418 V HA 0.516 4.635 4.120 -0.002 0.000 0.300 418 V C -1.527 174.593 176.094 0.043 0.000 1.251 418 V CA -0.684 61.675 62.300 0.099 0.000 0.972 418 V CB 1.999 33.865 31.823 0.073 0.000 1.065 418 V HN 0.959 nan 8.190 nan 0.000 0.431 419 W N 2.960 124.266 121.300 0.010 0.000 2.417 419 W HA 0.710 5.369 4.660 -0.002 0.000 0.317 419 W C -0.550 175.728 176.519 -0.400 0.000 1.121 419 W CA -0.255 57.057 57.345 -0.055 0.000 1.208 419 W CB 1.334 30.716 29.460 -0.130 0.000 1.253 419 W HN 0.383 nan 8.180 nan 0.000 0.533 420 F N 3.750 123.710 119.950 0.017 0.000 2.415 420 F HA 0.384 4.910 4.527 -0.002 0.000 0.348 420 F C -0.357 175.557 175.800 0.190 0.000 1.119 420 F CA -0.725 57.306 58.000 0.051 0.000 1.069 420 F CB 0.476 39.587 39.000 0.185 0.000 1.124 420 F HN -0.026 nan 8.300 nan 0.000 0.472 421 F N 2.921 123.169 119.950 0.497 0.000 2.405 421 F HA 0.193 4.718 4.527 -0.002 0.000 0.355 421 F C 0.721 176.800 175.800 0.465 0.000 1.121 421 F CA -1.581 56.692 58.000 0.455 0.000 1.112 421 F CB 0.409 39.619 39.000 0.349 0.000 1.126 421 F HN 0.387 nan 8.300 nan 0.000 0.481 422 N N 3.847 122.917 118.700 0.617 0.000 2.386 422 N HA -0.101 4.638 4.740 -0.002 0.000 0.273 422 N C 1.283 176.947 175.510 0.255 0.000 1.331 422 N CA 0.032 53.197 53.050 0.191 0.000 0.891 422 N CB 0.511 38.954 38.487 -0.074 0.000 1.139 422 N HN 0.462 nan 8.380 nan 0.000 0.487 423 R N 2.139 122.765 120.500 0.210 0.000 2.211 423 R HA -0.195 4.144 4.340 -0.002 0.000 0.240 423 R C 1.224 177.569 176.300 0.075 0.000 1.144 423 R CA 1.254 57.441 56.100 0.145 0.000 0.992 423 R CB -0.746 29.634 30.300 0.132 0.000 0.869 423 R HN 0.737 nan 8.270 nan 0.000 0.462 424 H N -2.413 116.634 119.070 -0.038 0.000 2.553 424 H HA 0.009 4.564 4.556 -0.002 0.000 0.276 424 H C 0.412 175.518 175.328 -0.370 0.000 0.979 424 H CA 0.682 56.581 56.048 -0.249 0.000 1.268 424 H CB 0.296 29.816 29.762 -0.403 0.000 1.450 424 H HN 0.069 nan 8.280 nan 0.000 0.527 425 W N -0.858 120.485 121.300 0.071 0.000 2.653 425 W HA 0.318 4.977 4.660 -0.001 0.000 0.391 425 W C -1.003 175.648 176.519 0.220 0.000 0.962 425 W CA -0.416 56.984 57.345 0.091 0.000 1.900 425 W CB 0.340 29.870 29.460 0.117 0.000 1.176 425 W HN 0.063 nan 8.180 nan 0.000 0.582 426 Y N 1.367 121.757 120.300 0.150 0.000 3.336 426 Y HA 0.102 4.651 4.550 -0.002 0.000 0.195 426 Y C -2.328 173.621 175.900 0.082 0.000 0.683 426 Y CA -1.892 56.262 58.100 0.090 0.000 1.096 426 Y CB 0.140 38.678 38.460 0.130 0.000 1.162 426 Y HN -0.220 nan 8.280 nan 0.000 0.564 427 P HA 0.038 nan 4.420 nan 0.000 0.269 427 P C 0.319 177.536 177.300 -0.138 0.000 1.601 427 P CA 0.587 63.653 63.100 -0.056 0.000 0.831 427 P CB -0.489 31.177 31.700 -0.056 0.000 1.688 428 V N -2.797 116.906 119.914 -0.352 0.000 2.775 428 V HA 0.239 4.358 4.120 -0.002 0.000 0.299 428 V C 0.565 176.669 176.094 0.017 0.000 1.062 428 V CA -0.713 61.410 62.300 -0.295 0.000 1.063 428 V CB 0.548 32.025 31.823 -0.577 0.000 0.994 428 V HN 0.019 nan 8.190 nan 0.000 0.483 429 D N 3.429 123.853 120.400 0.040 0.000 2.402 429 D HA -0.070 4.569 4.640 -0.002 0.000 0.268 429 D C 0.467 176.913 176.300 0.244 0.000 1.294 429 D CA 0.591 54.658 54.000 0.112 0.000 0.945 429 D CB 0.941 41.775 40.800 0.057 0.000 1.112 429 D HN 0.937 nan 8.370 nan 0.000 0.517 430 D N 1.140 121.694 120.400 0.257 0.000 2.346 430 D HA -0.049 4.590 4.640 -0.002 0.000 0.206 430 D C 0.432 176.718 176.300 -0.022 0.000 1.001 430 D CA -0.234 53.835 54.000 0.115 0.000 0.871 430 D CB -0.142 40.540 40.800 -0.197 0.000 0.943 430 D HN 0.040 nan 8.370 nan 0.000 0.518 431 S N 0.561 116.260 115.700 -0.002 0.000 2.563 431 S HA 0.277 4.745 4.470 -0.002 0.000 0.284 431 S C 0.720 175.324 174.600 0.007 0.000 1.331 431 S CA 0.070 58.256 58.200 -0.022 0.000 1.047 431 S CB 0.631 63.829 63.200 -0.003 0.000 0.859 431 S HN 0.542 nan 8.310 nan 0.000 0.514 432 T N 0.000 114.554 114.554 -0.000 0.000 3.816 432 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 432 T CA 0.000 62.110 62.100 0.017 0.000 1.349 432 T CB 0.000 68.876 68.868 0.013 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658