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 3h77_1_A DATA FIRST_RESID 0 DATA SEQUENCE QGNPILAGLG FSLPKRQVSN HDLVGRINTS DEFIVERTGV RTRYHVEPEQ DATA SEQUENCE AVSALMVPAA RQAIEAAGLL PEDIDLLLVN TLSPDHHDPS QACLIQPLLG DATA SEQUENCE LRHIPVLDIR AQXSGLLYGL QMARGQILAG LARHVLVVCG EVLSKRMDCS DATA SEQUENCE DRGRNLSILL GDGAGAVVVS AGESLEDGLL DLRLGADGNY FDLLMTAAPG DATA SEQUENCE SASPTFLDEN VLREGGGEFL MRGRPMFEHA SQTLVRIAGE MLAAHELTLD DATA SEQUENCE DIDHVICHQP NLRILDAVQE QLGIPQHKFA VTVDRLGNMA SASTPVTLAM DATA SEQUENCE FWPDIQPGQR VLVLTYGSGA TWGAALYRKP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 175.997 176.000 -0.006 0.000 1.003 0 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 0 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 1 G N 0.231 109.028 108.800 -0.006 0.000 2.531 1 G HA2 0.307 4.314 3.960 0.078 0.000 0.253 1 G HA3 0.307 4.314 3.960 0.078 0.000 0.253 1 G C -0.411 174.484 174.900 -0.008 0.000 1.439 1 G CA -0.430 44.665 45.100 -0.008 0.000 1.056 1 G HN 0.457 nan 8.290 nan 0.000 0.555 2 N N 1.174 119.865 118.700 -0.015 0.000 2.520 2 N HA 0.268 5.055 4.740 0.078 0.000 0.273 2 N C -2.467 173.046 175.510 0.006 0.000 1.155 2 N CA -0.893 52.149 53.050 -0.013 0.000 0.967 2 N CB 1.054 39.515 38.487 -0.042 0.000 1.092 2 N HN 0.076 nan 8.380 nan 0.000 0.457 3 P HA 0.075 nan 4.420 nan 0.000 0.269 3 P C -0.213 177.159 177.300 0.121 0.000 1.217 3 P CA 0.147 63.282 63.100 0.059 0.000 0.783 3 P CB 0.504 32.239 31.700 0.058 0.000 0.898 4 I N -1.876 118.790 120.570 0.160 0.000 2.740 4 I HA 0.466 4.683 4.170 0.078 0.000 0.303 4 I C -0.792 175.474 176.117 0.249 0.000 1.044 4 I CA -1.324 60.150 61.300 0.290 0.000 1.064 4 I CB 1.662 39.803 38.000 0.235 0.000 1.249 4 I HN 0.010 nan 8.210 nan 0.000 0.433 5 L N 4.392 125.777 121.223 0.271 0.000 2.334 5 L HA 0.382 4.769 4.340 0.078 0.000 0.286 5 L C 1.302 178.168 176.870 -0.006 0.000 1.108 5 L CA -0.287 54.522 54.840 -0.052 0.000 0.875 5 L CB 1.176 42.962 42.059 -0.455 0.000 1.246 5 L HN 0.941 nan 8.230 nan 0.000 0.439 6 A N 2.997 125.824 122.820 0.013 0.000 2.016 6 A HA 0.349 4.716 4.320 0.078 0.000 0.217 6 A C 1.058 178.628 177.584 -0.023 0.000 1.162 6 A CA 0.986 53.051 52.037 0.046 0.000 0.662 6 A CB 0.041 19.086 19.000 0.074 0.000 0.812 6 A HN 0.724 nan 8.150 nan 0.000 0.450 7 G N -1.367 107.355 108.800 -0.129 0.000 2.732 7 G HA2 0.530 4.537 3.960 0.078 0.000 0.296 7 G HA3 0.530 4.537 3.960 0.078 0.000 0.296 7 G C -1.687 173.061 174.900 -0.254 0.000 1.448 7 G CA -0.498 44.508 45.100 -0.156 0.000 0.911 7 G HN 0.165 nan 8.290 nan 0.000 0.528 8 L N 0.304 121.363 121.223 -0.273 0.000 2.393 8 L HA 0.975 5.362 4.340 0.078 0.000 0.260 8 L C 0.547 177.363 176.870 -0.091 0.000 1.002 8 L CA -0.342 54.346 54.840 -0.254 0.000 0.818 8 L CB 2.562 44.350 42.059 -0.452 0.000 1.369 8 L HN 1.011 nan 8.230 nan 0.000 0.412 9 G N 0.453 109.243 108.800 -0.017 0.000 2.692 9 G HA2 0.770 4.777 3.960 0.078 0.000 0.291 9 G HA3 0.770 4.777 3.960 0.078 0.000 0.291 9 G C -1.901 173.098 174.900 0.165 0.000 1.423 9 G CA -0.503 44.620 45.100 0.038 0.000 0.843 9 G HN 0.578 nan 8.290 nan 0.000 0.486 10 F N -1.228 118.697 119.950 -0.042 0.000 2.668 10 F HA 0.882 5.457 4.527 0.079 0.000 0.309 10 F C -0.682 175.100 175.800 -0.030 0.000 1.117 10 F CA -1.303 56.680 58.000 -0.029 0.000 0.951 10 F CB 2.051 41.041 39.000 -0.017 0.000 1.323 10 F HN 0.691 nan 8.300 nan 0.000 0.451 11 S N 2.041 117.775 115.700 0.056 0.000 2.572 11 S HA 0.818 5.335 4.470 0.078 0.000 0.274 11 S C -1.731 172.911 174.600 0.070 0.000 1.150 11 S CA -0.541 57.628 58.200 -0.052 0.000 0.944 11 S CB 1.187 64.352 63.200 -0.058 0.000 1.071 11 S HN 0.787 nan 8.310 nan 0.000 0.479 12 L N 4.183 125.424 121.223 0.030 0.000 2.354 12 L HA 0.637 5.024 4.340 0.078 0.000 0.264 12 L C -2.203 174.674 176.870 0.012 0.000 1.008 12 L CA -2.336 52.525 54.840 0.034 0.000 0.819 12 L CB 2.067 44.097 42.059 -0.047 0.000 1.339 12 L HN 0.474 nan 8.230 nan 0.000 0.420 13 P HA 0.137 nan 4.420 nan 0.000 0.271 13 P C -0.222 177.158 177.300 0.133 0.000 1.233 13 P CA -0.331 62.841 63.100 0.120 0.000 0.789 13 P CB 0.703 32.520 31.700 0.195 0.000 0.951 14 K N 0.236 120.712 120.400 0.127 0.000 2.116 14 K HA -0.036 4.331 4.320 0.078 0.000 0.203 14 K C 1.090 177.839 176.600 0.248 0.000 1.052 14 K CA 0.668 57.035 56.287 0.134 0.000 0.952 14 K CB -0.004 32.544 32.500 0.081 0.000 0.729 14 K HN 0.322 nan 8.250 nan 0.000 0.446 15 R N 2.586 123.220 120.500 0.224 0.000 2.296 15 R HA 0.017 4.403 4.340 0.078 0.000 0.323 15 R C -0.483 175.870 176.300 0.089 0.000 1.067 15 R CA -0.005 56.187 56.100 0.153 0.000 0.946 15 R CB 0.469 30.826 30.300 0.096 0.000 0.991 15 R HN 0.088 nan 8.270 nan 0.000 0.448 16 Q N 3.464 123.233 119.800 -0.051 0.000 2.304 16 Q HA 0.195 4.582 4.340 0.078 0.000 0.260 16 Q C -1.166 174.633 176.000 -0.336 0.000 0.965 16 Q CA -0.351 55.169 55.803 -0.471 0.000 0.898 16 Q CB 1.301 29.846 28.738 -0.321 0.000 1.196 16 Q HN 0.421 nan 8.270 nan 0.000 0.402 17 V N 4.134 123.774 119.914 -0.457 0.000 2.378 17 V HA 0.244 4.411 4.120 0.078 0.000 0.288 17 V C 0.074 176.004 176.094 -0.274 0.000 1.016 17 V CA -0.565 61.526 62.300 -0.347 0.000 0.840 17 V CB 1.227 32.728 31.823 -0.537 0.000 0.994 17 V HN 0.908 nan 8.190 nan 0.000 0.431 18 S N 3.713 119.320 115.700 -0.155 0.000 2.669 18 S HA 0.318 4.835 4.470 0.078 0.000 0.270 18 S C 0.991 175.560 174.600 -0.051 0.000 1.225 18 S CA -0.604 57.544 58.200 -0.086 0.000 0.991 18 S CB 0.928 64.117 63.200 -0.018 0.000 0.987 18 S HN 0.574 nan 8.310 nan 0.000 0.552 19 N N 0.969 119.663 118.700 -0.010 0.000 2.104 19 N HA -0.177 4.609 4.740 0.078 0.000 0.190 19 N C 1.528 177.059 175.510 0.035 0.000 1.024 19 N CA 1.973 55.033 53.050 0.016 0.000 0.853 19 N CB -1.195 37.315 38.487 0.038 0.000 1.008 19 N HN 0.918 nan 8.380 nan 0.000 0.424 20 H N 1.127 120.184 119.070 -0.021 0.000 2.387 20 H HA -0.061 4.542 4.556 0.078 0.000 0.299 20 H C 0.986 176.303 175.328 -0.019 0.000 1.099 20 H CA 1.639 57.678 56.048 -0.015 0.000 1.315 20 H CB -0.128 29.625 29.762 -0.015 0.000 1.380 20 H HN 0.110 nan 8.280 nan 0.000 0.513 21 D N -0.259 120.071 120.400 -0.115 0.000 2.221 21 D HA -0.115 4.572 4.640 0.078 0.000 0.204 21 D C 1.753 177.965 176.300 -0.146 0.000 0.982 21 D CA 0.650 54.554 54.000 -0.161 0.000 0.857 21 D CB 0.025 40.770 40.800 -0.090 0.000 0.934 21 D HN 0.332 nan 8.370 nan 0.000 0.475 22 L N -0.033 121.129 121.223 -0.102 0.000 2.354 22 L HA 0.014 4.401 4.340 0.078 0.000 0.212 22 L C 2.192 179.024 176.870 -0.064 0.000 1.091 22 L CA 0.528 55.334 54.840 -0.057 0.000 0.828 22 L CB -0.248 41.799 42.059 -0.020 0.000 0.973 22 L HN -0.136 nan 8.230 nan 0.000 0.461 23 V N -0.258 119.602 119.914 -0.090 0.000 2.867 23 V HA -0.146 4.021 4.120 0.078 0.000 0.260 23 V C 2.401 178.448 176.094 -0.078 0.000 1.099 23 V CA 1.567 63.827 62.300 -0.067 0.000 1.122 23 V CB -1.110 30.692 31.823 -0.035 0.000 0.708 23 V HN 0.550 nan 8.190 nan 0.000 0.490 24 G N 0.011 108.743 108.800 -0.115 0.000 2.448 24 G HA2 -0.157 3.850 3.960 0.078 0.000 0.218 24 G HA3 -0.157 3.850 3.960 0.078 0.000 0.218 24 G C 1.755 176.625 174.900 -0.050 0.000 1.135 24 G CA 0.338 45.388 45.100 -0.083 0.000 0.784 24 G HN 0.493 nan 8.290 nan 0.000 0.543 25 R N -1.038 119.436 120.500 -0.043 0.000 2.250 25 R HA 0.395 4.782 4.340 0.078 0.000 0.194 25 R C 0.196 176.485 176.300 -0.019 0.000 0.927 25 R CA 0.037 56.123 56.100 -0.024 0.000 1.052 25 R CB 0.588 30.880 30.300 -0.012 0.000 1.055 25 R HN 0.252 nan 8.270 nan 0.000 0.537 26 I N 1.208 121.764 120.570 -0.023 0.000 2.509 26 I HA 0.151 4.368 4.170 0.078 0.000 0.293 26 I C -0.563 175.531 176.117 -0.038 0.000 1.020 26 I CA -1.104 60.183 61.300 -0.022 0.000 1.088 26 I CB 1.926 39.921 38.000 -0.009 0.000 1.267 26 I HN -0.082 nan 8.210 nan 0.000 0.430 27 N N 4.316 122.985 118.700 -0.050 0.000 2.819 27 N HA 0.145 4.932 4.740 0.078 0.000 0.284 27 N C -0.653 174.788 175.510 -0.116 0.000 1.196 27 N CA 0.530 53.538 53.050 -0.071 0.000 1.114 27 N CB 0.067 38.512 38.487 -0.070 0.000 1.437 27 N HN 0.760 nan 8.380 nan 0.000 0.518 28 T N -0.449 114.047 114.554 -0.096 0.000 2.653 28 T HA 0.582 4.979 4.350 0.078 0.000 0.306 28 T C -1.660 173.019 174.700 -0.036 0.000 1.426 28 T CA -0.536 61.488 62.100 -0.128 0.000 1.008 28 T CB 0.270 69.064 68.868 -0.123 0.000 1.692 28 T HN 0.313 nan 8.240 nan 0.000 0.483 29 S N 0.143 115.860 115.700 0.029 0.000 2.570 29 S HA 0.474 4.991 4.470 0.078 0.000 0.286 29 S C 0.526 175.197 174.600 0.119 0.000 1.099 29 S CA -0.250 57.996 58.200 0.076 0.000 0.913 29 S CB 1.711 64.963 63.200 0.086 0.000 1.085 29 S HN 0.812 nan 8.310 nan 0.000 0.480 30 D N 1.119 121.577 120.400 0.095 0.000 2.116 30 D HA -0.200 4.487 4.640 0.078 0.000 0.193 30 D C 1.390 177.741 176.300 0.085 0.000 0.998 30 D CA 2.106 56.157 54.000 0.086 0.000 0.836 30 D CB -0.084 40.761 40.800 0.076 0.000 0.951 30 D HN 0.670 nan 8.370 nan 0.000 0.449 31 E N -0.790 119.462 120.200 0.086 0.000 2.077 31 E HA -0.083 4.314 4.350 0.078 0.000 0.193 31 E C 1.815 178.460 176.600 0.075 0.000 0.989 31 E CA 0.752 57.191 56.400 0.065 0.000 0.800 31 E CB -0.527 29.209 29.700 0.060 0.000 0.746 31 E HN 0.441 nan 8.360 nan 0.000 0.452 32 F N 0.633 120.580 119.950 -0.004 0.000 2.102 32 F HA -0.161 4.412 4.527 0.078 0.000 0.298 32 F C 1.891 177.685 175.800 -0.010 0.000 1.105 32 F CA 1.359 59.353 58.000 -0.009 0.000 1.239 32 F CB -0.088 38.908 39.000 -0.007 0.000 0.991 32 F HN -0.045 nan 8.300 nan 0.000 0.474 33 I N -0.653 120.054 120.570 0.230 0.000 2.163 33 I HA -0.322 3.895 4.170 0.078 0.000 0.243 33 I C 2.266 178.383 176.117 -0.000 0.000 1.085 33 I CA 1.298 62.678 61.300 0.134 0.000 1.347 33 I CB -0.708 37.366 38.000 0.122 0.000 1.044 33 I HN -0.015 nan 8.210 nan 0.000 0.408 34 V N 0.716 120.627 119.914 -0.004 0.000 2.255 34 V HA -0.340 3.827 4.120 0.078 0.000 0.247 34 V C 2.497 178.540 176.094 -0.084 0.000 1.051 34 V CA 2.390 64.671 62.300 -0.032 0.000 1.018 34 V CB -0.703 31.111 31.823 -0.016 0.000 0.641 34 V HN 0.501 nan 8.190 nan 0.000 0.445 35 E N -0.226 119.893 120.200 -0.135 0.000 2.072 35 E HA -0.240 4.157 4.350 0.078 0.000 0.191 35 E C 2.354 178.811 176.600 -0.239 0.000 0.985 35 E CA 1.216 57.507 56.400 -0.181 0.000 0.801 35 E CB 0.027 29.600 29.700 -0.210 0.000 0.750 35 E HN 0.367 nan 8.360 nan 0.000 0.452 36 R N -0.799 119.489 120.500 -0.354 0.000 2.127 36 R HA 0.017 4.404 4.340 0.078 0.000 0.217 36 R C 2.203 178.395 176.300 -0.180 0.000 1.074 36 R CA 1.739 57.623 56.100 -0.360 0.000 0.991 36 R CB 0.036 29.969 30.300 -0.611 0.000 0.895 36 R HN 0.375 nan 8.270 nan 0.000 0.450 37 T N -6.144 108.341 114.554 -0.116 0.000 2.964 37 T HA 0.255 4.652 4.350 0.078 0.000 0.250 37 T C 1.489 176.169 174.700 -0.034 0.000 0.982 37 T CA 0.484 62.556 62.100 -0.047 0.000 0.959 37 T CB 0.755 69.620 68.868 -0.004 0.000 1.141 37 T HN 0.239 nan 8.240 nan 0.000 0.494 38 G N 1.318 110.093 108.800 -0.042 0.000 2.184 38 G HA2 -0.250 3.757 3.960 0.078 0.000 0.264 38 G HA3 -0.250 3.757 3.960 0.078 0.000 0.264 38 G C 0.145 175.040 174.900 -0.008 0.000 0.975 38 G CA 0.162 45.246 45.100 -0.026 0.000 0.642 38 G HN 0.835 nan 8.290 nan 0.000 0.536 39 V N 1.543 121.456 119.914 -0.002 0.000 2.572 39 V HA 0.367 4.533 4.120 0.078 0.000 0.291 39 V C 1.552 177.649 176.094 0.005 0.000 1.039 39 V CA 0.284 62.588 62.300 0.008 0.000 1.055 39 V CB 1.373 33.205 31.823 0.014 0.000 0.969 39 V HN 0.352 nan 8.190 nan 0.000 0.482 40 R N 2.193 122.695 120.500 0.003 0.000 2.167 40 R HA 0.205 4.592 4.340 0.078 0.000 0.195 40 R C 0.688 176.968 176.300 -0.033 0.000 1.027 40 R CA 0.934 57.031 56.100 -0.005 0.000 1.114 40 R CB 0.284 30.585 30.300 0.003 0.000 1.075 40 R HN 0.816 nan 8.270 nan 0.000 0.538 41 T N -0.202 114.323 114.554 -0.048 0.000 2.883 41 T HA 0.788 5.185 4.350 0.078 0.000 0.296 41 T C -0.682 173.937 174.700 -0.136 0.000 1.117 41 T CA -0.975 61.043 62.100 -0.137 0.000 1.006 41 T CB 2.776 71.526 68.868 -0.196 0.000 1.191 41 T HN -0.041 nan 8.240 nan 0.000 0.508 42 R N -0.592 119.745 120.500 -0.271 0.000 2.831 42 R HA 0.706 5.093 4.340 0.078 0.000 0.266 42 R C -1.864 174.156 176.300 -0.466 0.000 1.051 42 R CA -0.945 55.042 56.100 -0.188 0.000 0.943 42 R CB 0.680 30.942 30.300 -0.064 0.000 1.228 42 R HN 0.702 nan 8.270 nan 0.000 0.467 43 Y N -0.109 120.211 120.300 0.032 0.000 2.341 43 Y HA 0.462 5.059 4.550 0.078 0.000 0.338 43 Y C -0.165 175.876 175.900 0.236 0.000 0.965 43 Y CA -0.366 57.774 58.100 0.068 0.000 1.108 43 Y CB 1.867 40.378 38.460 0.085 0.000 1.180 43 Y HN 0.371 nan 8.280 nan 0.000 0.458 44 H N 1.665 120.813 119.070 0.131 0.000 2.538 44 H HA 0.517 5.120 4.556 0.078 0.000 0.353 44 H C -0.464 174.917 175.328 0.088 0.000 1.109 44 H CA -1.484 54.617 56.048 0.089 0.000 1.192 44 H CB 2.115 31.903 29.762 0.043 0.000 1.555 44 H HN 0.584 nan 8.280 nan 0.000 0.518 45 V N 0.414 120.426 119.914 0.164 0.000 3.237 45 V HA 0.075 4.242 4.120 0.078 0.000 0.305 45 V C 0.517 176.662 176.094 0.085 0.000 1.096 45 V CA -0.657 61.703 62.300 0.101 0.000 1.130 45 V CB 0.832 32.687 31.823 0.053 0.000 1.048 45 V HN 0.666 nan 8.190 nan 0.000 0.484 46 E N 2.820 123.058 120.200 0.063 0.000 2.374 46 E HA 0.259 4.655 4.350 0.078 0.000 0.260 46 E C -1.728 174.890 176.600 0.030 0.000 1.101 46 E CA -2.168 54.260 56.400 0.048 0.000 0.907 46 E CB 0.680 30.404 29.700 0.040 0.000 1.014 46 E HN 0.537 nan 8.360 nan 0.000 0.427 47 P HA -0.193 nan 4.420 nan 0.000 0.217 47 P C 0.355 177.660 177.300 0.008 0.000 1.151 47 P CA 1.539 64.647 63.100 0.014 0.000 0.849 47 P CB 0.286 31.995 31.700 0.015 0.000 0.787 48 E N -1.279 118.928 120.200 0.012 0.000 2.481 48 E HA -0.023 4.374 4.350 0.078 0.000 0.195 48 E C 0.581 177.183 176.600 0.004 0.000 1.047 48 E CA 0.399 56.804 56.400 0.009 0.000 0.867 48 E CB -0.638 29.070 29.700 0.013 0.000 0.858 48 E HN 0.444 nan 8.360 nan 0.000 0.513 49 Q N 0.499 120.302 119.800 0.005 0.000 2.243 49 Q HA 0.622 5.009 4.340 0.078 0.000 0.252 49 Q C -0.553 175.439 176.000 -0.014 0.000 0.909 49 Q CA -0.593 55.211 55.803 0.001 0.000 0.922 49 Q CB 1.801 30.547 28.738 0.013 0.000 1.215 49 Q HN 0.206 nan 8.270 nan 0.000 0.427 50 A N 1.730 124.534 122.820 -0.026 0.000 2.284 50 A HA 0.344 4.711 4.320 0.078 0.000 0.317 50 A C 0.643 178.209 177.584 -0.030 0.000 1.120 50 A CA -0.639 51.369 52.037 -0.049 0.000 0.900 50 A CB 0.870 19.812 19.000 -0.096 0.000 1.319 50 A HN 0.606 nan 8.150 nan 0.000 0.494 51 V N 0.898 120.792 119.914 -0.035 0.000 2.594 51 V HA -0.181 3.985 4.120 0.078 0.000 0.253 51 V C 2.509 178.597 176.094 -0.009 0.000 1.069 51 V CA 3.049 65.341 62.300 -0.013 0.000 1.082 51 V CB -0.797 31.020 31.823 -0.010 0.000 0.680 51 V HN 1.124 nan 8.190 nan 0.000 0.469 52 S N 0.809 116.499 115.700 -0.018 0.000 2.400 52 S HA -0.176 4.341 4.470 0.078 0.000 0.232 52 S C 2.107 176.704 174.600 -0.004 0.000 1.025 52 S CA 1.379 59.574 58.200 -0.008 0.000 0.993 52 S CB -0.789 62.407 63.200 -0.008 0.000 0.808 52 S HN 0.827 nan 8.310 nan 0.000 0.478 53 A N 1.080 123.898 122.820 -0.005 0.000 2.019 53 A HA 0.107 4.473 4.320 0.078 0.000 0.219 53 A C 2.102 179.686 177.584 -0.001 0.000 1.164 53 A CA 1.270 53.306 52.037 -0.001 0.000 0.644 53 A CB -0.484 18.517 19.000 0.002 0.000 0.805 53 A HN 0.475 nan 8.150 nan 0.000 0.449 54 L N -1.561 119.664 121.223 0.005 0.000 2.221 54 L HA 0.170 4.557 4.340 0.078 0.000 0.202 54 L C 2.547 179.418 176.870 0.003 0.000 1.074 54 L CA 1.321 56.166 54.840 0.009 0.000 0.795 54 L CB -1.066 41.010 42.059 0.028 0.000 0.960 54 L HN 0.356 nan 8.230 nan 0.000 0.458 55 M N -1.508 118.095 119.600 0.004 0.000 2.159 55 M HA -0.165 4.362 4.480 0.078 0.000 0.263 55 M C 2.201 178.497 176.300 -0.007 0.000 1.063 55 M CA 1.168 56.469 55.300 0.003 0.000 1.110 55 M CB -0.310 32.292 32.600 0.004 0.000 1.374 55 M HN 0.030 nan 8.290 nan 0.000 0.411 56 V N 0.762 120.670 119.914 -0.009 0.000 2.237 56 V HA -0.175 3.992 4.120 0.078 0.000 0.245 56 V C -0.591 175.487 176.094 -0.027 0.000 1.046 56 V CA 2.057 64.348 62.300 -0.014 0.000 1.007 56 V CB -1.979 29.838 31.823 -0.010 0.000 0.638 56 V HN 0.254 nan 8.190 nan 0.000 0.445 57 P HA -0.177 nan 4.420 nan 0.000 0.216 57 P C 1.665 178.921 177.300 -0.073 0.000 1.153 57 P CA 2.247 65.311 63.100 -0.059 0.000 0.858 57 P CB -0.206 31.451 31.700 -0.071 0.000 0.789 58 A N 0.083 122.869 122.820 -0.057 0.000 1.877 58 A HA -0.125 4.241 4.320 0.078 0.000 0.216 58 A C 2.389 179.948 177.584 -0.041 0.000 1.186 58 A CA 2.362 54.370 52.037 -0.049 0.000 0.620 58 A CB -1.607 17.393 19.000 0.000 0.000 0.822 58 A HN 0.208 nan 8.150 nan 0.000 0.443 59 A N -0.304 122.498 122.820 -0.031 0.000 1.877 59 A HA -0.160 4.207 4.320 0.078 0.000 0.216 59 A C 2.231 179.791 177.584 -0.040 0.000 1.186 59 A CA 1.524 53.543 52.037 -0.030 0.000 0.620 59 A CB -0.501 18.488 19.000 -0.019 0.000 0.822 59 A HN 0.548 nan 8.150 nan 0.000 0.443 60 R N -0.788 119.687 120.500 -0.042 0.000 2.103 60 R HA -0.225 4.162 4.340 0.078 0.000 0.242 60 R C 2.571 178.838 176.300 -0.056 0.000 1.142 60 R CA 1.827 57.900 56.100 -0.046 0.000 0.960 60 R CB -0.387 29.886 30.300 -0.045 0.000 0.858 60 R HN 0.805 nan 8.270 nan 0.000 0.439 61 Q N 0.324 120.082 119.800 -0.069 0.000 2.084 61 Q HA -0.166 4.221 4.340 0.078 0.000 0.202 61 Q C 2.024 177.985 176.000 -0.065 0.000 0.978 61 Q CA 1.725 57.481 55.803 -0.077 0.000 0.844 61 Q CB -0.072 28.598 28.738 -0.114 0.000 0.898 61 Q HN 0.392 nan 8.270 nan 0.000 0.426 62 A N 0.666 123.448 122.820 -0.064 0.000 1.898 62 A HA -0.147 4.220 4.320 0.078 0.000 0.216 62 A C 1.984 179.527 177.584 -0.068 0.000 1.181 62 A CA 1.291 53.285 52.037 -0.073 0.000 0.620 62 A CB -0.617 18.338 19.000 -0.075 0.000 0.819 62 A HN 0.475 nan 8.150 nan 0.000 0.442 63 I N 0.380 120.913 120.570 -0.060 0.000 2.179 63 I HA -0.317 3.900 4.170 0.078 0.000 0.242 63 I C 2.639 178.719 176.117 -0.063 0.000 1.088 63 I CA 1.935 63.196 61.300 -0.064 0.000 1.357 63 I CB -0.508 37.458 38.000 -0.056 0.000 1.051 63 I HN 0.658 nan 8.210 nan 0.000 0.409 64 E N 1.858 122.026 120.200 -0.053 0.000 2.106 64 E HA -0.196 4.201 4.350 0.078 0.000 0.192 64 E C 2.171 178.749 176.600 -0.036 0.000 0.984 64 E CA 1.263 57.636 56.400 -0.045 0.000 0.806 64 E CB -0.384 29.292 29.700 -0.041 0.000 0.750 64 E HN 0.433 nan 8.360 nan 0.000 0.458 65 A N 1.395 124.193 122.820 -0.037 0.000 2.015 65 A HA 0.118 4.485 4.320 0.078 0.000 0.219 65 A C 2.380 179.955 177.584 -0.015 0.000 1.163 65 A CA 1.295 53.319 52.037 -0.020 0.000 0.646 65 A CB -0.539 18.444 19.000 -0.027 0.000 0.806 65 A HN 0.421 nan 8.150 nan 0.000 0.448 66 A N -1.616 121.182 122.820 -0.037 0.000 2.235 66 A HA 0.397 4.764 4.320 0.078 0.000 0.208 66 A C 1.805 179.366 177.584 -0.038 0.000 1.172 66 A CA 1.173 53.189 52.037 -0.034 0.000 0.786 66 A CB -0.958 18.005 19.000 -0.062 0.000 0.804 66 A HN 1.830 nan 8.150 nan 0.000 0.479 67 G N -1.386 107.392 108.800 -0.036 0.000 2.153 67 G HA2 -0.227 3.780 3.960 0.078 0.000 0.252 67 G HA3 -0.227 3.780 3.960 0.078 0.000 0.252 67 G C 0.074 174.935 174.900 -0.065 0.000 0.994 67 G CA 0.645 45.724 45.100 -0.036 0.000 0.698 67 G HN 0.469 nan 8.290 nan 0.000 0.521 68 L N -1.045 120.120 121.223 -0.095 0.000 2.335 68 L HA 0.819 5.206 4.340 0.078 0.000 0.268 68 L C 0.808 177.623 176.870 -0.090 0.000 1.016 68 L CA -1.318 53.443 54.840 -0.132 0.000 0.805 68 L CB 1.338 43.261 42.059 -0.228 0.000 1.311 68 L HN 0.014 nan 8.230 nan 0.000 0.456 69 L N 0.174 121.345 121.223 -0.087 0.000 2.319 69 L HA 0.387 4.774 4.340 0.078 0.000 0.267 69 L C -1.765 175.070 176.870 -0.057 0.000 1.011 69 L CA -1.585 53.219 54.840 -0.059 0.000 0.818 69 L CB 1.896 43.928 42.059 -0.044 0.000 1.316 69 L HN 0.272 nan 8.230 nan 0.000 0.432 70 P HA -0.228 nan 4.420 nan 0.000 0.217 70 P C 1.096 178.382 177.300 -0.023 0.000 1.151 70 P CA 1.250 64.332 63.100 -0.030 0.000 0.849 70 P CB 0.103 31.790 31.700 -0.020 0.000 0.787 71 E N -0.670 119.515 120.200 -0.025 0.000 2.265 71 E HA -0.203 4.194 4.350 0.078 0.000 0.196 71 E C 0.954 177.549 176.600 -0.008 0.000 0.996 71 E CA 1.074 57.463 56.400 -0.019 0.000 0.832 71 E CB -0.810 28.877 29.700 -0.022 0.000 0.756 71 E HN 0.268 nan 8.360 nan 0.000 0.491 72 D N 0.725 121.111 120.400 -0.023 0.000 2.317 72 D HA 0.016 4.703 4.640 0.078 0.000 0.211 72 D C 0.563 176.893 176.300 0.050 0.000 0.966 72 D CA 0.306 54.301 54.000 -0.009 0.000 0.876 72 D CB 0.199 40.918 40.800 -0.135 0.000 0.927 72 D HN 0.204 nan 8.370 nan 0.000 0.519 73 I N 1.992 122.576 120.570 0.024 0.000 2.556 73 I HA -0.041 4.176 4.170 0.078 0.000 0.284 73 I C 1.149 177.305 176.117 0.066 0.000 1.114 73 I CA 0.326 61.660 61.300 0.058 0.000 1.418 73 I CB 0.903 38.918 38.000 0.025 0.000 1.394 73 I HN -0.167 nan 8.210 nan 0.000 0.552 74 D N 4.670 125.118 120.400 0.080 0.000 2.388 74 D HA 0.152 4.839 4.640 0.078 0.000 0.208 74 D C 0.107 176.431 176.300 0.040 0.000 1.035 74 D CA 0.521 54.554 54.000 0.054 0.000 0.875 74 D CB 1.053 41.880 40.800 0.046 0.000 0.984 74 D HN 0.251 nan 8.370 nan 0.000 0.508 75 L N 0.845 122.092 121.223 0.040 0.000 2.513 75 L HA 0.416 4.802 4.340 0.078 0.000 0.261 75 L C -2.176 174.711 176.870 0.029 0.000 0.945 75 L CA -0.946 53.913 54.840 0.031 0.000 0.848 75 L CB 2.284 44.358 42.059 0.024 0.000 1.334 75 L HN -0.224 nan 8.230 nan 0.000 0.407 76 L N 5.382 126.620 121.223 0.024 0.000 2.333 76 L HA 0.740 5.127 4.340 0.078 0.000 0.280 76 L C -1.777 175.103 176.870 0.017 0.000 1.004 76 L CA -0.151 54.701 54.840 0.020 0.000 0.820 76 L CB 1.488 43.559 42.059 0.019 0.000 1.247 76 L HN 0.615 nan 8.230 nan 0.000 0.416 77 L N 6.208 127.441 121.223 0.015 0.000 2.333 77 L HA 0.740 5.127 4.340 0.078 0.000 0.280 77 L C -0.688 176.189 176.870 0.013 0.000 1.004 77 L CA -0.936 53.913 54.840 0.016 0.000 0.820 77 L CB 1.952 44.023 42.059 0.021 0.000 1.247 77 L HN 0.509 nan 8.230 nan 0.000 0.416 78 V N 3.233 123.153 119.914 0.010 0.000 2.540 78 V HA 0.543 4.710 4.120 0.078 0.000 0.302 78 V C -1.123 174.973 176.094 0.004 0.000 1.035 78 V CA -0.299 62.005 62.300 0.007 0.000 0.873 78 V CB 1.927 33.753 31.823 0.006 0.000 0.992 78 V HN 0.869 nan 8.190 nan 0.000 0.428 79 N N 3.876 122.579 118.700 0.004 0.000 2.392 79 N HA 0.597 5.384 4.740 0.078 0.000 0.283 79 N C -1.063 174.446 175.510 -0.002 0.000 1.003 79 N CA 0.041 53.088 53.050 -0.004 0.000 0.892 79 N CB 2.110 40.593 38.487 -0.006 0.000 1.193 79 N HN 0.960 nan 8.380 nan 0.000 0.487 80 T N 1.947 116.498 114.554 -0.006 0.000 2.830 80 T HA 0.400 4.797 4.350 0.078 0.000 0.322 80 T C -0.612 174.092 174.700 0.005 0.000 1.501 80 T CA -0.472 61.631 62.100 0.005 0.000 1.036 80 T CB 0.510 69.380 68.868 0.004 0.000 1.379 80 T HN 0.330 nan 8.240 nan 0.000 0.493 81 L N 1.383 122.625 121.223 0.031 0.000 3.122 81 L HA 0.585 4.972 4.340 0.078 0.000 0.274 81 L C 0.563 177.456 176.870 0.039 0.000 1.222 81 L CA -0.329 54.535 54.840 0.040 0.000 1.028 81 L CB 0.106 42.214 42.059 0.082 0.000 1.386 81 L HN 0.488 nan 8.230 nan 0.000 0.578 82 S N -0.971 114.745 115.700 0.027 0.000 2.474 82 S HA 0.559 5.076 4.470 0.078 0.000 0.224 82 S C -2.619 171.973 174.600 -0.015 0.000 1.209 82 S CA -0.830 57.375 58.200 0.008 0.000 1.212 82 S CB -0.050 63.168 63.200 0.030 0.000 1.137 82 S HN 0.174 nan 8.310 nan 0.000 0.446 83 P HA 0.274 nan 4.420 nan 0.000 0.272 83 P C -0.029 177.228 177.300 -0.072 0.000 1.230 83 P CA -0.049 63.030 63.100 -0.034 0.000 0.788 83 P CB 0.730 32.413 31.700 -0.028 0.000 0.949 84 D N -0.692 119.637 120.400 -0.118 0.000 2.133 84 D HA -0.155 4.532 4.640 0.078 0.000 0.192 84 D C 0.704 176.700 176.300 -0.505 0.000 1.001 84 D CA 1.867 55.680 54.000 -0.312 0.000 0.844 84 D CB -0.177 40.407 40.800 -0.359 0.000 0.944 84 D HN 0.500 nan 8.370 nan 0.000 0.447 85 H N -2.730 116.356 119.070 0.027 0.000 2.908 85 H HA 0.149 4.748 4.556 0.072 0.000 0.350 85 H C 0.952 176.322 175.328 0.070 0.000 1.217 85 H CA -0.603 55.477 56.048 0.053 0.000 1.168 85 H CB 1.087 30.877 29.762 0.047 0.000 1.891 85 H HN -0.037 nan 8.280 nan 0.000 0.566 86 H N 0.915 120.087 119.070 0.171 0.000 2.333 86 H HA -0.053 4.550 4.556 0.078 0.000 0.302 86 H C -0.670 174.717 175.328 0.099 0.000 1.075 86 H CA 1.631 57.752 56.048 0.121 0.000 1.348 86 H CB 0.663 30.511 29.762 0.143 0.000 1.393 86 H HN 0.783 nan 8.280 nan 0.000 0.509 87 D N -0.475 120.036 120.400 0.184 0.000 2.609 87 D HA 0.322 5.009 4.640 0.078 0.000 0.239 87 D C -2.469 173.873 176.300 0.070 0.000 1.229 87 D CA -1.459 52.593 54.000 0.086 0.000 0.808 87 D CB 1.507 42.374 40.800 0.111 0.000 1.448 87 D HN 0.033 nan 8.370 nan 0.000 0.433 88 P HA 0.286 nan 4.420 nan 0.000 0.302 88 P C -0.212 177.099 177.300 0.018 0.000 1.307 88 P CA -0.706 62.404 63.100 0.017 0.000 0.754 88 P CB 0.127 31.830 31.700 0.004 0.000 1.298 89 S N -1.035 114.668 115.700 0.004 0.000 2.559 89 S HA -0.074 4.443 4.470 0.078 0.000 0.282 89 S C 1.226 175.835 174.600 0.014 0.000 1.336 89 S CA -0.012 58.188 58.200 0.000 0.000 1.037 89 S CB 0.394 63.593 63.200 -0.003 0.000 0.853 89 S HN 0.514 nan 8.310 nan 0.000 0.523 90 Q N 2.338 122.142 119.800 0.008 0.000 2.170 90 Q HA -0.022 4.364 4.340 0.078 0.000 0.203 90 Q C 2.171 178.179 176.000 0.014 0.000 0.976 90 Q CA 1.988 57.799 55.803 0.013 0.000 0.858 90 Q CB -0.971 27.767 28.738 0.001 0.000 0.907 90 Q HN 0.949 nan 8.270 nan 0.000 0.433 91 A N -0.482 122.343 122.820 0.009 0.000 1.883 91 A HA -0.227 4.140 4.320 0.078 0.000 0.217 91 A C 2.414 180.006 177.584 0.014 0.000 1.186 91 A CA 1.578 53.622 52.037 0.011 0.000 0.624 91 A CB -1.214 17.792 19.000 0.009 0.000 0.822 91 A HN 0.608 nan 8.150 nan 0.000 0.444 92 C N -1.465 117.842 119.300 0.012 0.000 2.413 92 C HA -0.085 4.422 4.460 0.078 0.000 0.276 92 C C 2.537 177.537 174.990 0.017 0.000 1.248 92 C CA 1.155 60.179 59.018 0.010 0.000 1.742 92 C CB -1.472 26.270 27.740 0.002 0.000 2.017 92 C HN 0.670 nan 8.230 nan 0.000 0.481 93 L N 1.853 123.093 121.223 0.029 0.000 2.012 93 L HA -0.102 4.285 4.340 0.078 0.000 0.210 93 L C 2.197 179.086 176.870 0.031 0.000 1.073 93 L CA 2.090 56.955 54.840 0.041 0.000 0.748 93 L CB -0.623 41.476 42.059 0.066 0.000 0.891 93 L HN 0.545 nan 8.230 nan 0.000 0.431 94 I N -3.635 116.950 120.570 0.024 0.000 3.059 94 I HA -0.103 4.114 4.170 0.078 0.000 0.270 94 I C 2.252 178.380 176.117 0.019 0.000 1.238 94 I CA 0.805 62.116 61.300 0.018 0.000 1.478 94 I CB -0.637 37.370 38.000 0.012 0.000 1.097 94 I HN 0.436 nan 8.210 nan 0.000 0.455 95 Q N 2.428 122.241 119.800 0.023 0.000 2.014 95 Q HA -0.159 4.228 4.340 0.078 0.000 0.207 95 Q C -0.396 175.626 176.000 0.037 0.000 0.993 95 Q CA 2.801 58.622 55.803 0.030 0.000 0.850 95 Q CB -0.966 27.793 28.738 0.034 0.000 0.916 95 Q HN 0.407 nan 8.270 nan 0.000 0.417 96 P HA -0.138 nan 4.420 nan 0.000 0.219 96 P C 1.316 178.633 177.300 0.028 0.000 1.150 96 P CA 1.112 64.237 63.100 0.042 0.000 0.814 96 P CB -0.172 31.551 31.700 0.038 0.000 0.787 97 L N -1.116 120.120 121.223 0.022 0.000 2.127 97 L HA -0.119 4.268 4.340 0.078 0.000 0.211 97 L C 2.564 179.439 176.870 0.008 0.000 1.089 97 L CA 1.229 56.078 54.840 0.014 0.000 0.757 97 L CB -0.892 41.175 42.059 0.012 0.000 0.899 97 L HN -0.072 nan 8.230 nan 0.000 0.434 98 L N -0.502 120.727 121.223 0.010 0.000 2.509 98 L HA 0.134 4.521 4.340 0.078 0.000 0.222 98 L C 1.409 178.281 176.870 0.003 0.000 1.123 98 L CA 0.467 55.308 54.840 0.003 0.000 0.856 98 L CB -0.337 41.724 42.059 0.003 0.000 0.985 98 L HN 0.470 nan 8.230 nan 0.000 0.456 99 G N 0.908 109.715 108.800 0.012 0.000 2.176 99 G HA2 -0.270 3.736 3.960 0.078 0.000 0.252 99 G HA3 -0.270 3.736 3.960 0.078 0.000 0.252 99 G C 0.235 175.141 174.900 0.008 0.000 1.024 99 G CA -0.090 45.016 45.100 0.010 0.000 0.755 99 G HN 0.231 nan 8.290 nan 0.000 0.507 100 L N -0.683 120.553 121.223 0.022 0.000 2.464 100 L HA 0.391 4.778 4.340 0.078 0.000 0.264 100 L C 1.728 178.614 176.870 0.027 0.000 1.199 100 L CA -0.630 54.224 54.840 0.024 0.000 0.818 100 L CB 0.241 42.322 42.059 0.036 0.000 1.102 100 L HN 0.201 nan 8.230 nan 0.000 0.473 101 R N -0.373 120.129 120.500 0.003 0.000 2.840 101 R HA 0.096 4.483 4.340 0.078 0.000 0.282 101 R C -0.055 176.289 176.300 0.073 0.000 1.133 101 R CA -0.383 55.693 56.100 -0.041 0.000 1.208 101 R CB 0.110 30.385 30.300 -0.041 0.000 1.160 101 R HN 0.545 nan 8.270 nan 0.000 0.576 102 H N 1.004 120.077 119.070 0.005 0.000 2.768 102 H HA 0.108 4.666 4.556 0.004 0.000 0.219 102 H C 0.126 175.458 175.328 0.006 0.000 1.898 102 H CA -0.658 55.394 56.048 0.005 0.000 1.313 102 H CB -0.651 29.113 29.762 0.004 0.000 1.701 102 H HN 0.313 nan 8.280 nan 0.000 0.534 103 I N -1.296 119.344 120.570 0.117 0.000 2.970 103 I HA 0.379 4.596 4.170 0.078 0.000 0.310 103 I C -2.127 174.022 176.117 0.054 0.000 1.010 103 I CA -2.814 58.527 61.300 0.068 0.000 1.228 103 I CB 0.422 38.452 38.000 0.050 0.000 1.433 103 I HN 0.023 nan 8.210 nan 0.000 0.573 104 P HA 0.116 nan 4.420 nan 0.000 0.267 104 P C -0.733 176.582 177.300 0.025 0.000 1.205 104 P CA 0.027 63.143 63.100 0.026 0.000 0.765 104 P CB 1.019 32.731 31.700 0.021 0.000 0.828 105 V N 2.711 122.637 119.914 0.019 0.000 2.760 105 V HA 0.834 5.001 4.120 0.078 0.000 0.309 105 V C -0.641 175.460 176.094 0.011 0.000 1.077 105 V CA -1.034 61.276 62.300 0.017 0.000 0.910 105 V CB 1.599 33.433 31.823 0.019 0.000 1.008 105 V HN 0.576 nan 8.190 nan 0.000 0.424 106 L N 0.401 121.630 121.223 0.011 0.000 2.540 106 L HA 0.869 5.256 4.340 0.078 0.000 0.256 106 L C -1.275 175.599 176.870 0.007 0.000 1.001 106 L CA -0.652 54.193 54.840 0.007 0.000 0.843 106 L CB 2.230 44.294 42.059 0.008 0.000 1.436 106 L HN 0.499 nan 8.230 nan 0.000 0.410 107 D N 1.795 122.196 120.400 0.001 0.000 2.283 107 D HA 0.696 5.383 4.640 0.078 0.000 0.248 107 D C -0.207 176.093 176.300 0.000 0.000 1.072 107 D CA 0.087 54.086 54.000 -0.002 0.000 0.929 107 D CB 1.976 42.769 40.800 -0.012 0.000 1.182 107 D HN 0.722 nan 8.370 nan 0.000 0.433 108 I N -2.350 118.219 120.570 -0.001 0.000 2.957 108 I HA 0.644 4.860 4.170 0.078 0.000 0.310 108 I C -0.668 175.432 176.117 -0.027 0.000 1.063 108 I CA -1.052 60.246 61.300 -0.003 0.000 1.033 108 I CB 1.991 40.001 38.000 0.017 0.000 1.230 108 I HN -0.152 nan 8.210 nan 0.000 0.447 109 R N 3.242 123.713 120.500 -0.048 0.000 2.422 109 R HA 0.604 4.991 4.340 0.078 0.000 0.307 109 R C -0.525 175.675 176.300 -0.168 0.000 1.004 109 R CA -0.551 55.501 56.100 -0.080 0.000 0.882 109 R CB 1.501 31.770 30.300 -0.052 0.000 1.164 109 R HN 0.932 nan 8.270 nan 0.000 0.489 110 A N 2.101 124.775 122.820 -0.242 0.000 2.624 110 A HA 0.243 4.610 4.320 0.078 0.000 0.287 110 A C -0.244 177.121 177.584 -0.364 0.000 1.087 110 A CA -0.240 51.499 52.037 -0.496 0.000 0.964 110 A CB 0.265 18.776 19.000 -0.814 0.000 1.231 110 A HN 0.644 nan 8.150 nan 0.000 0.551 114 G N 2.434 111.220 108.800 -0.023 0.000 2.476 114 G HA2 -0.238 3.769 3.960 0.078 0.000 0.218 114 G HA3 -0.238 3.769 3.960 0.078 0.000 0.218 114 G C 1.369 176.311 174.900 0.071 0.000 1.164 114 G CA 1.549 46.651 45.100 0.003 0.000 0.768 114 G HN 0.433 nan 8.290 nan 0.000 0.560 115 L N 0.412 121.672 121.223 0.061 0.000 1.994 115 L HA 0.051 4.438 4.340 0.078 0.000 0.208 115 L C 2.676 179.589 176.870 0.071 0.000 1.071 115 L CA 1.543 56.413 54.840 0.050 0.000 0.745 115 L CB -0.485 41.592 42.059 0.029 0.000 0.892 115 L HN 0.223 nan 8.230 nan 0.000 0.431 116 L N -2.020 119.266 121.223 0.104 0.000 2.156 116 L HA -0.200 4.187 4.340 0.078 0.000 0.208 116 L C 2.474 179.386 176.870 0.070 0.000 1.095 116 L CA 1.128 56.017 54.840 0.082 0.000 0.770 116 L CB -0.614 41.498 42.059 0.087 0.000 0.914 116 L HN 0.305 nan 8.230 nan 0.000 0.439 117 Y N 0.258 120.543 120.300 -0.024 0.000 2.145 117 Y HA -0.177 4.420 4.550 0.077 0.000 0.286 117 Y C 2.625 178.512 175.900 -0.022 0.000 1.145 117 Y CA 1.350 59.430 58.100 -0.033 0.000 1.148 117 Y CB -0.569 37.862 38.460 -0.048 0.000 0.981 117 Y HN 0.141 nan 8.280 nan 0.000 0.507 118 G N -0.296 108.588 108.800 0.140 0.000 2.418 118 G HA2 -0.272 3.734 3.960 0.078 0.000 0.217 118 G HA3 -0.272 3.734 3.960 0.078 0.000 0.217 118 G C 1.561 176.482 174.900 0.035 0.000 1.158 118 G CA 0.999 46.140 45.100 0.069 0.000 0.771 118 G HN 0.304 nan 8.290 nan 0.000 0.545 119 L N 0.478 121.718 121.223 0.027 0.000 2.046 119 L HA -0.029 4.358 4.340 0.078 0.000 0.208 119 L C 2.758 179.629 176.870 0.001 0.000 1.077 119 L CA 2.422 57.269 54.840 0.012 0.000 0.747 119 L CB -0.787 41.280 42.059 0.013 0.000 0.896 119 L HN 0.318 nan 8.230 nan 0.000 0.432 120 Q N -1.256 118.529 119.800 -0.025 0.000 2.084 120 Q HA -0.202 4.184 4.340 0.078 0.000 0.202 120 Q C 2.056 178.036 176.000 -0.033 0.000 0.978 120 Q CA 1.969 57.741 55.803 -0.052 0.000 0.844 120 Q CB -0.165 28.490 28.738 -0.138 0.000 0.898 120 Q HN 0.416 nan 8.270 nan 0.000 0.426 121 M N -0.441 119.149 119.600 -0.017 0.000 2.086 121 M HA -0.086 4.441 4.480 0.078 0.000 0.261 121 M C 2.179 178.480 176.300 0.002 0.000 1.067 121 M CA 1.712 57.011 55.300 -0.002 0.000 1.116 121 M CB -1.516 31.095 32.600 0.018 0.000 1.348 121 M HN 0.376 nan 8.290 nan 0.000 0.407 122 A N 0.019 122.843 122.820 0.007 0.000 1.877 122 A HA -0.202 4.165 4.320 0.078 0.000 0.216 122 A C 2.390 179.978 177.584 0.006 0.000 1.186 122 A CA 1.935 53.977 52.037 0.009 0.000 0.620 122 A CB -0.784 18.224 19.000 0.014 0.000 0.822 122 A HN 0.478 nan 8.150 nan 0.000 0.443 123 R N -0.582 119.922 120.500 0.007 0.000 2.096 123 R HA -0.160 4.226 4.340 0.078 0.000 0.240 123 R C 2.286 178.586 176.300 -0.000 0.000 1.139 123 R CA 1.873 57.978 56.100 0.008 0.000 0.952 123 R CB -0.815 29.490 30.300 0.009 0.000 0.854 123 R HN 0.472 nan 8.270 nan 0.000 0.436 124 G N 0.359 109.156 108.800 -0.006 0.000 2.446 124 G HA2 -0.271 3.736 3.960 0.078 0.000 0.217 124 G HA3 -0.271 3.736 3.960 0.078 0.000 0.217 124 G C 1.297 176.193 174.900 -0.007 0.000 1.168 124 G CA 0.414 45.509 45.100 -0.008 0.000 0.771 124 G HN 0.324 nan 8.290 nan 0.000 0.551 125 Q N 0.160 119.957 119.800 -0.005 0.000 2.084 125 Q HA 0.004 4.391 4.340 0.078 0.000 0.202 125 Q C 2.724 178.716 176.000 -0.012 0.000 0.978 125 Q CA 0.849 56.648 55.803 -0.006 0.000 0.844 125 Q CB -0.283 28.454 28.738 -0.002 0.000 0.898 125 Q HN 0.584 nan 8.270 nan 0.000 0.426 126 I N 0.317 120.878 120.570 -0.014 0.000 2.202 126 I HA -0.249 3.967 4.170 0.078 0.000 0.242 126 I C 2.280 178.384 176.117 -0.022 0.000 1.091 126 I CA 0.785 62.069 61.300 -0.026 0.000 1.368 126 I CB -0.237 37.749 38.000 -0.024 0.000 1.058 126 I HN 0.108 nan 8.210 nan 0.000 0.410 127 L N 0.481 121.696 121.223 -0.013 0.000 2.131 127 L HA -0.155 4.232 4.340 0.078 0.000 0.210 127 L C 2.543 179.407 176.870 -0.011 0.000 1.092 127 L CA 1.075 55.908 54.840 -0.010 0.000 0.759 127 L CB -0.526 41.530 42.059 -0.005 0.000 0.903 127 L HN 0.238 nan 8.230 nan 0.000 0.435 128 A N -0.528 122.286 122.820 -0.010 0.000 2.235 128 A HA 0.208 4.574 4.320 0.078 0.000 0.208 128 A C 1.730 179.307 177.584 -0.011 0.000 1.172 128 A CA 0.760 52.792 52.037 -0.009 0.000 0.786 128 A CB -0.512 18.483 19.000 -0.007 0.000 0.804 128 A HN 0.524 nan 8.150 nan 0.000 0.479 129 G N -1.177 107.614 108.800 -0.016 0.000 2.147 129 G HA2 -0.252 3.755 3.960 0.078 0.000 0.244 129 G HA3 -0.252 3.755 3.960 0.078 0.000 0.244 129 G C 0.572 175.462 174.900 -0.017 0.000 1.005 129 G CA 0.546 45.635 45.100 -0.019 0.000 0.713 129 G HN 0.534 nan 8.290 nan 0.000 0.515 130 L N -0.719 120.495 121.223 -0.015 0.000 2.585 130 L HA 0.629 5.016 4.340 0.078 0.000 0.226 130 L C 1.254 178.117 176.870 -0.012 0.000 1.113 130 L CA 0.796 55.630 54.840 -0.010 0.000 0.876 130 L CB 0.152 42.208 42.059 -0.005 0.000 1.072 130 L HN 0.613 nan 8.230 nan 0.000 0.468 131 A N -0.411 122.395 122.820 -0.023 0.000 2.594 131 A HA 0.544 4.910 4.320 0.078 0.000 0.295 131 A C 0.242 177.782 177.584 -0.074 0.000 1.071 131 A CA -0.596 51.424 52.037 -0.029 0.000 0.685 131 A CB 1.625 20.617 19.000 -0.013 0.000 1.285 131 A HN 0.034 nan 8.150 nan 0.000 0.405 132 R N -0.215 120.212 120.500 -0.123 0.000 2.191 132 R HA 0.169 4.556 4.340 0.078 0.000 0.196 132 R C -0.548 175.449 176.300 -0.504 0.000 0.991 132 R CA 0.449 56.361 56.100 -0.315 0.000 1.075 132 R CB 0.231 30.305 30.300 -0.376 0.000 1.040 132 R HN 0.808 nan 8.270 nan 0.000 0.526 133 H N 0.113 119.186 119.070 0.006 0.000 2.689 133 H HA 0.358 4.960 4.556 0.077 0.000 0.346 133 H C -1.317 174.012 175.328 0.001 0.000 1.037 133 H CA -0.661 55.389 56.048 0.004 0.000 1.234 133 H CB 2.237 32.000 29.762 0.001 0.000 1.572 133 H HN -0.134 nan 8.280 nan 0.000 0.524 134 V N 4.236 124.213 119.914 0.106 0.000 2.531 134 V HA 0.172 4.339 4.120 0.078 0.000 0.301 134 V C -0.333 175.785 176.094 0.040 0.000 1.034 134 V CA -0.825 61.509 62.300 0.056 0.000 0.865 134 V CB 2.443 34.285 31.823 0.031 0.000 0.995 134 V HN 0.425 nan 8.190 nan 0.000 0.424 135 L N 6.427 127.666 121.223 0.028 0.000 2.282 135 L HA 0.750 5.136 4.340 0.078 0.000 0.288 135 L C -0.566 176.307 176.870 0.005 0.000 1.033 135 L CA 0.116 54.961 54.840 0.009 0.000 0.807 135 L CB 1.617 43.679 42.059 0.005 0.000 1.209 135 L HN 0.456 nan 8.230 nan 0.000 0.423 136 V N 5.985 125.895 119.914 -0.006 0.000 2.444 136 V HA 0.583 4.750 4.120 0.078 0.000 0.294 136 V C -0.618 175.471 176.094 -0.008 0.000 1.022 136 V CA -0.611 61.687 62.300 -0.003 0.000 0.850 136 V CB 1.853 33.673 31.823 -0.004 0.000 0.992 136 V HN 0.542 nan 8.190 nan 0.000 0.426 137 V N 3.770 123.685 119.914 0.001 0.000 2.588 137 V HA 0.482 4.649 4.120 0.078 0.000 0.304 137 V C -0.397 175.702 176.094 0.009 0.000 1.042 137 V CA -0.442 61.860 62.300 0.002 0.000 0.877 137 V CB 1.955 33.780 31.823 0.003 0.000 0.996 137 V HN 0.959 nan 8.190 nan 0.000 0.425 138 C N 3.541 122.849 119.300 0.013 0.000 2.379 138 C HA 0.965 5.472 4.460 0.078 0.000 0.323 138 C C 0.679 175.685 174.990 0.026 0.000 1.262 138 C CA -0.580 58.449 59.018 0.018 0.000 1.581 138 C CB 0.617 28.370 27.740 0.021 0.000 2.221 138 C HN 1.129 nan 8.230 nan 0.000 0.497 139 G N 2.663 111.478 108.800 0.025 0.000 2.706 139 G HA2 0.736 4.743 3.960 0.078 0.000 0.297 139 G HA3 0.736 4.743 3.960 0.078 0.000 0.297 139 G C -1.784 173.135 174.900 0.033 0.000 1.403 139 G CA -0.215 44.904 45.100 0.032 0.000 0.954 139 G HN 0.600 nan 8.290 nan 0.000 0.500 140 E N 0.378 120.603 120.200 0.042 0.000 2.356 140 E HA 0.460 4.857 4.350 0.078 0.000 0.275 140 E C -1.305 175.321 176.600 0.043 0.000 0.904 140 E CA -0.800 55.627 56.400 0.046 0.000 0.757 140 E CB 2.815 32.550 29.700 0.059 0.000 1.232 140 E HN 0.251 nan 8.360 nan 0.000 0.442 141 V N 3.635 123.567 119.914 0.030 0.000 2.289 141 V HA 0.185 4.352 4.120 0.078 0.000 0.272 141 V C 0.958 177.057 176.094 0.008 0.000 1.026 141 V CA -0.119 62.186 62.300 0.009 0.000 0.807 141 V CB 0.476 32.294 31.823 -0.009 0.000 1.044 141 V HN 0.602 nan 8.190 nan 0.000 0.443 142 L N 2.294 123.526 121.223 0.014 0.000 2.477 142 L HA 0.018 4.405 4.340 0.078 0.000 0.220 142 L C 2.485 179.330 176.870 -0.042 0.000 1.106 142 L CA 0.905 55.781 54.840 0.060 0.000 0.851 142 L CB -0.021 42.098 42.059 0.101 0.000 0.994 142 L HN 0.772 nan 8.230 nan 0.000 0.462 143 S N -0.000 115.560 115.700 -0.233 0.000 2.419 143 S HA -0.176 4.341 4.470 0.078 0.000 0.233 143 S C 1.738 176.226 174.600 -0.187 0.000 1.016 143 S CA 0.876 58.803 58.200 -0.455 0.000 0.974 143 S CB -0.254 62.400 63.200 -0.911 0.000 0.786 143 S HN 0.418 nan 8.310 nan 0.000 0.492 144 K N 0.606 120.941 120.400 -0.108 0.000 2.444 144 K HA 0.197 4.564 4.320 0.078 0.000 0.193 144 K C 0.902 177.472 176.600 -0.050 0.000 1.024 144 K CA 0.133 56.382 56.287 -0.063 0.000 1.077 144 K CB 0.125 32.593 32.500 -0.053 0.000 0.833 144 K HN 0.334 nan 8.250 nan 0.000 0.517 145 R N 0.418 120.903 120.500 -0.025 0.000 2.700 145 R HA 0.289 4.676 4.340 0.078 0.000 0.377 145 R C -0.295 176.042 176.300 0.062 0.000 1.130 145 R CA -0.165 55.916 56.100 -0.032 0.000 1.055 145 R CB 0.370 30.646 30.300 -0.040 0.000 1.387 145 R HN 0.041 nan 8.270 nan 0.000 0.580 146 M N 1.102 120.725 119.600 0.039 0.000 2.188 146 M HA 0.120 4.647 4.480 0.078 0.000 0.357 146 M C -0.413 175.917 176.300 0.051 0.000 1.204 146 M CA -0.290 55.054 55.300 0.072 0.000 1.095 146 M CB 1.327 33.956 32.600 0.049 0.000 1.604 146 M HN -0.150 nan 8.290 nan 0.000 0.464 147 D N 2.417 122.861 120.400 0.074 0.000 2.427 147 D HA 0.240 4.927 4.640 0.078 0.000 0.226 147 D C -0.134 176.191 176.300 0.042 0.000 1.076 147 D CA -0.510 53.518 54.000 0.047 0.000 0.849 147 D CB 0.986 41.820 40.800 0.057 0.000 1.052 147 D HN 0.617 nan 8.370 nan 0.000 0.515 148 C N 2.556 121.871 119.300 0.026 0.000 2.626 148 C HA 0.115 4.622 4.460 0.078 0.000 0.266 148 C C 1.336 176.330 174.990 0.007 0.000 1.317 148 C CA -0.105 58.924 59.018 0.018 0.000 1.716 148 C CB -1.879 25.869 27.740 0.013 0.000 1.819 148 C HN 0.671 nan 8.230 nan 0.000 0.578 149 S N 1.235 116.940 115.700 0.008 0.000 2.589 149 S HA 0.057 4.574 4.470 0.078 0.000 0.265 149 S C 0.637 175.236 174.600 -0.001 0.000 1.342 149 S CA 0.042 58.243 58.200 0.001 0.000 1.005 149 S CB 0.550 63.752 63.200 0.003 0.000 0.909 149 S HN 0.356 nan 8.310 nan 0.000 0.555 150 D N 0.512 120.905 120.400 -0.011 0.000 2.221 150 D HA -0.104 4.582 4.640 0.078 0.000 0.204 150 D C 1.871 178.170 176.300 -0.002 0.000 0.982 150 D CA 0.976 54.965 54.000 -0.019 0.000 0.857 150 D CB -0.293 40.490 40.800 -0.029 0.000 0.934 150 D HN 0.659 nan 8.370 nan 0.000 0.475 151 R N 0.066 120.571 120.500 0.009 0.000 2.148 151 R HA -0.040 4.347 4.340 0.078 0.000 0.227 151 R C 1.740 178.062 176.300 0.037 0.000 1.103 151 R CA 1.314 57.427 56.100 0.022 0.000 0.983 151 R CB -0.012 30.302 30.300 0.023 0.000 0.874 151 R HN 0.192 nan 8.270 nan 0.000 0.451 152 G N 0.137 108.959 108.800 0.037 0.000 3.062 152 G HA2 -0.054 3.953 3.960 0.078 0.000 0.228 152 G HA3 -0.054 3.953 3.960 0.078 0.000 0.228 152 G C 1.177 176.108 174.900 0.052 0.000 1.094 152 G CA -0.218 44.918 45.100 0.059 0.000 0.782 152 G HN 0.334 nan 8.290 nan 0.000 0.541 153 R N 0.832 121.349 120.500 0.029 0.000 2.105 153 R HA -0.056 4.330 4.340 0.078 0.000 0.239 153 R C 1.641 177.966 176.300 0.042 0.000 1.135 153 R CA 1.794 57.907 56.100 0.021 0.000 0.967 153 R CB -0.695 29.594 30.300 -0.018 0.000 0.861 153 R HN 0.274 nan 8.270 nan 0.000 0.442 154 N N 0.180 118.910 118.700 0.050 0.000 2.409 154 N HA -0.056 4.731 4.740 0.078 0.000 0.179 154 N C 1.423 176.974 175.510 0.069 0.000 1.032 154 N CA 0.549 53.646 53.050 0.078 0.000 0.898 154 N CB 0.086 38.626 38.487 0.087 0.000 0.971 154 N HN 0.127 nan 8.380 nan 0.000 0.441 155 L N -0.095 121.161 121.223 0.056 0.000 2.168 155 L HA 0.179 4.566 4.340 0.078 0.000 0.203 155 L C 1.824 178.721 176.870 0.045 0.000 1.078 155 L CA 1.443 56.303 54.840 0.033 0.000 0.780 155 L CB -0.518 41.549 42.059 0.013 0.000 0.939 155 L HN -0.073 nan 8.230 nan 0.000 0.451 156 S N 0.425 116.166 115.700 0.070 0.000 2.399 156 S HA -0.129 4.388 4.470 0.078 0.000 0.231 156 S C 1.938 176.588 174.600 0.083 0.000 1.022 156 S CA 1.560 59.810 58.200 0.084 0.000 0.983 156 S CB -0.677 62.573 63.200 0.083 0.000 0.803 156 S HN 0.680 nan 8.310 nan 0.000 0.480 157 I N -0.771 119.842 120.570 0.072 0.000 2.700 157 I HA -0.073 4.144 4.170 0.078 0.000 0.261 157 I C 1.530 177.688 176.117 0.068 0.000 1.219 157 I CA 1.284 62.628 61.300 0.073 0.000 1.463 157 I CB -0.476 37.574 38.000 0.083 0.000 1.092 157 I HN 0.182 nan 8.210 nan 0.000 0.452 158 L N 0.912 122.172 121.223 0.063 0.000 2.416 158 L HA 0.240 4.627 4.340 0.078 0.000 0.216 158 L C 0.982 177.894 176.870 0.071 0.000 1.098 158 L CA 0.054 54.924 54.840 0.050 0.000 0.840 158 L CB -0.206 41.868 42.059 0.025 0.000 0.981 158 L HN 0.175 nan 8.230 nan 0.000 0.462 159 L N 0.866 122.147 121.223 0.097 0.000 2.360 159 L HA 0.371 4.758 4.340 0.078 0.000 0.276 159 L C 0.558 177.564 176.870 0.226 0.000 1.121 159 L CA -0.184 54.724 54.840 0.113 0.000 0.845 159 L CB 0.459 42.572 42.059 0.090 0.000 1.143 159 L HN -0.009 nan 8.230 nan 0.000 0.452 160 G N 1.914 110.824 108.800 0.183 0.000 2.730 160 G HA2 0.589 4.596 3.960 0.078 0.000 0.289 160 G HA3 0.589 4.596 3.960 0.078 0.000 0.289 160 G C -1.642 173.364 174.900 0.177 0.000 1.341 160 G CA -0.492 44.768 45.100 0.265 0.000 0.932 160 G HN 0.460 nan 8.290 nan 0.000 0.481 161 D N -0.977 119.556 120.400 0.222 0.000 2.342 161 D HA 0.738 5.425 4.640 0.078 0.000 0.243 161 D C 0.286 176.677 176.300 0.153 0.000 1.019 161 D CA 0.156 54.242 54.000 0.143 0.000 0.864 161 D CB 1.949 42.823 40.800 0.122 0.000 1.315 161 D HN 0.866 nan 8.370 nan 0.000 0.468 162 G N -1.008 107.859 108.800 0.111 0.000 2.355 162 G HA2 0.623 4.630 3.960 0.078 0.000 0.296 162 G HA3 0.623 4.630 3.960 0.078 0.000 0.296 162 G C -1.990 172.962 174.900 0.088 0.000 1.507 162 G CA -0.379 44.788 45.100 0.112 0.000 0.823 162 G HN 0.587 nan 8.290 nan 0.000 0.569 163 A N -0.873 122.005 122.820 0.095 0.000 2.486 163 A HA 0.993 5.360 4.320 0.078 0.000 0.300 163 A C -0.036 177.611 177.584 0.104 0.000 1.048 163 A CA 0.039 52.122 52.037 0.075 0.000 0.696 163 A CB 1.955 20.983 19.000 0.047 0.000 1.278 163 A HN 2.200 nan 8.150 nan 0.000 0.405 164 G N -0.230 108.617 108.800 0.078 0.000 2.524 164 G HA2 0.834 4.841 3.960 0.078 0.000 0.310 164 G HA3 0.834 4.841 3.960 0.078 0.000 0.310 164 G C -0.664 174.255 174.900 0.031 0.000 1.279 164 G CA 0.070 45.219 45.100 0.081 0.000 0.974 164 G HN 1.790 nan 8.290 nan 0.000 0.484 165 A N 0.239 123.066 122.820 0.012 0.000 2.475 165 A HA 0.894 5.261 4.320 0.078 0.000 0.301 165 A C -0.598 176.945 177.584 -0.068 0.000 1.059 165 A CA -0.437 51.586 52.037 -0.023 0.000 0.710 165 A CB 1.952 20.940 19.000 -0.020 0.000 1.288 165 A HN 2.186 nan 8.150 nan 0.000 0.408 166 V N -0.613 119.252 119.914 -0.082 0.000 2.876 166 V HA 0.868 5.035 4.120 0.078 0.000 0.312 166 V C -0.909 175.132 176.094 -0.088 0.000 1.085 166 V CA -0.754 61.466 62.300 -0.133 0.000 0.945 166 V CB 1.427 33.140 31.823 -0.183 0.000 1.017 166 V HN 0.791 nan 8.190 nan 0.000 0.428 167 V N 4.468 124.326 119.914 -0.093 0.000 2.398 167 V HA 0.563 4.729 4.120 0.078 0.000 0.286 167 V C -0.020 176.066 176.094 -0.014 0.000 1.026 167 V CA -0.381 61.898 62.300 -0.035 0.000 0.868 167 V CB 1.646 33.451 31.823 -0.030 0.000 0.982 167 V HN 0.827 nan 8.190 nan 0.000 0.443 168 V N 4.225 124.155 119.914 0.026 0.000 2.435 168 V HA 0.656 4.823 4.120 0.078 0.000 0.290 168 V C 0.107 176.253 176.094 0.088 0.000 1.030 168 V CA -0.157 62.170 62.300 0.045 0.000 0.881 168 V CB 1.786 33.627 31.823 0.030 0.000 0.983 168 V HN 0.914 nan 8.190 nan 0.000 0.445 169 S N 1.817 117.575 115.700 0.096 0.000 2.599 169 S HA 0.793 5.310 4.470 0.078 0.000 0.287 169 S C 0.032 174.643 174.600 0.018 0.000 1.105 169 S CA -0.405 57.839 58.200 0.074 0.000 0.899 169 S CB 1.888 65.209 63.200 0.203 0.000 1.100 169 S HN 1.150 nan 8.310 nan 0.000 0.482 170 A N 0.908 123.695 122.820 -0.056 0.000 2.561 170 A HA 0.530 4.897 4.320 0.078 0.000 0.234 170 A C 0.680 178.270 177.584 0.010 0.000 1.055 170 A CA 0.480 52.498 52.037 -0.032 0.000 0.756 170 A CB -0.547 18.413 19.000 -0.067 0.000 0.986 170 A HN 0.949 nan 8.150 nan 0.000 0.505 171 G N 0.165 108.974 108.800 0.015 0.000 2.568 171 G HA2 0.543 4.550 3.960 0.078 0.000 0.313 171 G HA3 0.543 4.550 3.960 0.078 0.000 0.313 171 G C -0.055 174.850 174.900 0.009 0.000 1.227 171 G CA -0.362 44.751 45.100 0.023 0.000 0.979 171 G HN 0.683 nan 8.290 nan 0.000 0.486 172 E N -0.970 119.235 120.200 0.008 0.000 2.465 172 E HA 0.169 4.566 4.350 0.078 0.000 0.209 172 E C 0.780 177.377 176.600 -0.004 0.000 0.951 172 E CA 0.025 56.426 56.400 0.003 0.000 0.997 172 E CB 1.037 30.743 29.700 0.009 0.000 1.025 172 E HN 0.312 nan 8.360 nan 0.000 0.500 173 S N -0.228 115.465 115.700 -0.012 0.000 2.532 173 S HA 0.330 4.847 4.470 0.078 0.000 0.301 173 S C 0.475 175.058 174.600 -0.029 0.000 1.083 173 S CA -0.645 57.543 58.200 -0.020 0.000 1.025 173 S CB 0.951 64.135 63.200 -0.027 0.000 1.056 173 S HN 0.143 nan 8.310 nan 0.000 0.494 174 L N 2.972 124.180 121.223 -0.024 0.000 2.509 174 L HA 0.276 4.663 4.340 0.078 0.000 0.222 174 L C 1.805 178.654 176.870 -0.035 0.000 1.123 174 L CA 0.560 55.386 54.840 -0.024 0.000 0.856 174 L CB -0.134 41.918 42.059 -0.011 0.000 0.985 174 L HN 0.704 nan 8.230 nan 0.000 0.456 175 E N -0.163 120.012 120.200 -0.042 0.000 2.415 175 E HA -0.018 4.379 4.350 0.078 0.000 0.197 175 E C -0.272 176.276 176.600 -0.086 0.000 1.007 175 E CA 0.188 56.558 56.400 -0.051 0.000 0.890 175 E CB 0.450 30.129 29.700 -0.035 0.000 0.891 175 E HN 0.564 nan 8.360 nan 0.000 0.496 176 D N -1.528 118.808 120.400 -0.106 0.000 2.585 176 D HA 0.602 5.288 4.640 0.078 0.000 0.254 176 D C 0.690 176.832 176.300 -0.262 0.000 1.067 176 D CA -0.330 53.563 54.000 -0.178 0.000 1.090 176 D CB 0.717 41.437 40.800 -0.134 0.000 1.408 176 D HN 0.017 nan 8.370 nan 0.000 0.554 177 G N -0.861 107.632 108.800 -0.511 0.000 2.527 177 G HA2 -0.090 3.917 3.960 0.078 0.000 0.227 177 G HA3 -0.090 3.917 3.960 0.078 0.000 0.227 177 G C -0.986 173.409 174.900 -0.842 0.000 1.291 177 G CA -0.302 44.385 45.100 -0.688 0.000 0.904 177 G HN 0.969 nan 8.290 nan 0.000 0.577 178 L N 1.201 122.273 121.223 -0.252 0.000 2.385 178 L HA 0.521 4.907 4.340 0.078 0.000 0.285 178 L C 1.538 178.376 176.870 -0.052 0.000 1.125 178 L CA -0.132 54.717 54.840 0.016 0.000 0.890 178 L CB 0.463 42.637 42.059 0.192 0.000 1.251 178 L HN 0.551 nan 8.230 nan 0.000 0.445 179 L N 2.774 123.932 121.223 -0.107 0.000 2.093 179 L HA 0.146 4.533 4.340 0.078 0.000 0.208 179 L C 0.574 177.411 176.870 -0.054 0.000 1.085 179 L CA 0.995 55.769 54.840 -0.110 0.000 0.755 179 L CB -0.932 41.007 42.059 -0.200 0.000 0.904 179 L HN 0.733 nan 8.230 nan 0.000 0.435 180 D N -2.268 118.110 120.400 -0.037 0.000 2.683 180 D HA 0.461 5.148 4.640 0.078 0.000 0.246 180 D C -1.934 174.392 176.300 0.043 0.000 1.238 180 D CA -0.544 53.478 54.000 0.037 0.000 0.759 180 D CB 1.313 42.180 40.800 0.112 0.000 1.349 180 D HN -0.236 nan 8.370 nan 0.000 0.426 181 L N 1.699 122.955 121.223 0.054 0.000 2.588 181 L HA 0.592 4.979 4.340 0.078 0.000 0.263 181 L C -1.685 175.198 176.870 0.021 0.000 0.935 181 L CA -0.142 54.720 54.840 0.036 0.000 0.891 181 L CB 1.731 43.802 42.059 0.020 0.000 1.318 181 L HN 0.499 nan 8.230 nan 0.000 0.409 182 R N 5.317 125.835 120.500 0.030 0.000 2.513 182 R HA 0.820 5.207 4.340 0.078 0.000 0.301 182 R C -1.367 174.938 176.300 0.008 0.000 0.968 182 R CA -0.661 55.457 56.100 0.029 0.000 0.872 182 R CB 1.891 32.241 30.300 0.084 0.000 1.177 182 R HN 0.573 nan 8.270 nan 0.000 0.444 183 L N 0.926 122.092 121.223 -0.094 0.000 2.303 183 L HA 0.877 5.264 4.340 0.078 0.000 0.266 183 L C 0.516 177.237 176.870 -0.248 0.000 1.011 183 L CA -0.910 53.796 54.840 -0.224 0.000 0.818 183 L CB 2.220 43.935 42.059 -0.574 0.000 1.326 183 L HN 0.769 nan 8.230 nan 0.000 0.435 184 G N -0.223 108.205 108.800 -0.620 0.000 2.645 184 G HA2 0.821 4.828 3.960 0.078 0.000 0.292 184 G HA3 0.821 4.828 3.960 0.078 0.000 0.292 184 G C -2.188 171.848 174.900 -1.440 0.000 1.415 184 G CA -0.071 44.485 45.100 -0.908 0.000 0.785 184 G HN 0.864 nan 8.290 nan 0.000 0.483 185 A N -0.367 121.694 122.820 -1.266 0.000 2.605 185 A HA 0.718 5.085 4.320 0.078 0.000 0.294 185 A C -2.316 175.069 177.584 -0.332 0.000 1.062 185 A CA -0.368 51.159 52.037 -0.850 0.000 0.682 185 A CB 2.303 21.119 19.000 -0.307 0.000 1.278 185 A HN 0.902 nan 8.150 nan 0.000 0.410 186 D N 0.752 121.193 120.400 0.068 0.000 2.323 186 D HA 0.430 5.117 4.640 0.078 0.000 0.242 186 D C 0.892 177.365 176.300 0.288 0.000 1.347 186 D CA 0.466 54.656 54.000 0.317 0.000 0.988 186 D CB 1.056 42.254 40.800 0.664 0.000 1.314 186 D HN 0.744 nan 8.370 nan 0.000 0.564 187 G N 2.557 111.462 108.800 0.175 0.000 2.776 187 G HA2 -0.192 3.815 3.960 0.078 0.000 0.209 187 G HA3 -0.192 3.815 3.960 0.078 0.000 0.209 187 G C 1.241 176.220 174.900 0.131 0.000 1.145 187 G CA -0.080 45.131 45.100 0.186 0.000 0.791 187 G HN 0.446 nan 8.290 nan 0.000 0.530 188 N N -0.001 118.729 118.700 0.050 0.000 2.348 188 N HA -0.097 4.690 4.740 0.078 0.000 0.185 188 N C 0.497 175.831 175.510 -0.294 0.000 1.019 188 N CA 0.786 53.746 53.050 -0.150 0.000 0.880 188 N CB -0.120 38.208 38.487 -0.265 0.000 0.965 188 N HN 0.468 nan 8.380 nan 0.000 0.437 189 Y N -0.830 119.507 120.300 0.063 0.000 2.625 189 Y HA 0.156 4.752 4.550 0.078 0.000 0.285 189 Y C 1.377 177.338 175.900 0.102 0.000 1.168 189 Y CA -0.661 57.453 58.100 0.023 0.000 1.250 189 Y CB -0.595 37.785 38.460 -0.133 0.000 1.130 189 Y HN -0.064 nan 8.280 nan 0.000 0.526 190 F N 1.291 121.284 119.950 0.072 0.000 2.154 190 F HA -0.281 4.292 4.527 0.078 0.000 0.301 190 F C 1.563 177.402 175.800 0.066 0.000 1.087 190 F CA 1.856 59.889 58.000 0.055 0.000 1.274 190 F CB 0.206 39.220 39.000 0.023 0.000 1.009 190 F HN 0.096 nan 8.300 nan 0.000 0.485 191 D N 0.297 120.861 120.400 0.272 0.000 2.328 191 D HA 0.012 4.699 4.640 0.078 0.000 0.226 191 D C 2.311 178.684 176.300 0.122 0.000 1.066 191 D CA 0.210 54.321 54.000 0.186 0.000 0.861 191 D CB -0.012 40.898 40.800 0.183 0.000 0.912 191 D HN 0.381 nan 8.370 nan 0.000 0.521 192 L N -0.074 121.228 121.223 0.132 0.000 2.042 192 L HA -0.114 4.273 4.340 0.078 0.000 0.210 192 L C 0.603 177.524 176.870 0.085 0.000 1.076 192 L CA 0.957 55.879 54.840 0.136 0.000 0.749 192 L CB 0.054 42.224 42.059 0.184 0.000 0.893 192 L HN 0.081 nan 8.230 nan 0.000 0.432 193 L N 0.402 121.641 121.223 0.026 0.000 2.661 193 L HA 0.416 4.803 4.340 0.078 0.000 0.263 193 L C -0.906 175.935 176.870 -0.048 0.000 0.956 193 L CA -0.681 54.164 54.840 0.007 0.000 0.918 193 L CB 1.460 43.507 42.059 -0.019 0.000 1.280 193 L HN 0.099 nan 8.230 nan 0.000 0.416 194 M N 2.352 121.962 119.600 0.017 0.000 2.520 194 M HA 0.834 5.361 4.480 0.078 0.000 0.283 194 M C -1.160 175.190 176.300 0.083 0.000 1.237 194 M CA -0.287 54.990 55.300 -0.039 0.000 0.885 194 M CB 2.016 34.536 32.600 -0.133 0.000 1.727 194 M HN 0.237 nan 8.290 nan 0.000 0.468 195 T N 1.788 116.370 114.554 0.047 0.000 2.809 195 T HA 0.690 5.087 4.350 0.078 0.000 0.296 195 T C 0.958 175.665 174.700 0.013 0.000 1.015 195 T CA -0.194 61.904 62.100 -0.004 0.000 0.954 195 T CB 1.428 70.226 68.868 -0.117 0.000 0.950 195 T HN 0.851 nan 8.240 nan 0.000 0.450 196 A N 2.797 125.627 122.820 0.017 0.000 1.969 196 A HA 0.525 4.891 4.320 0.078 0.000 0.218 196 A C 1.252 178.816 177.584 -0.035 0.000 1.169 196 A CA 0.820 52.874 52.037 0.029 0.000 0.635 196 A CB -0.078 18.936 19.000 0.023 0.000 0.810 196 A HN 0.914 nan 8.150 nan 0.000 0.445 197 A N -0.484 122.282 122.820 -0.090 0.000 2.435 197 A HA 0.687 5.054 4.320 0.078 0.000 0.304 197 A C -2.996 174.463 177.584 -0.208 0.000 1.064 197 A CA -1.781 50.151 52.037 -0.176 0.000 0.727 197 A CB 1.014 19.924 19.000 -0.151 0.000 1.284 197 A HN 0.104 nan 8.150 nan 0.000 0.415 198 P HA 0.579 nan 4.420 nan 0.000 0.276 198 P C 0.075 176.881 177.300 -0.823 0.000 1.244 198 P CA 0.060 62.743 63.100 -0.696 0.000 0.801 198 P CB 1.512 32.600 31.700 -1.019 0.000 1.006 199 G N -0.715 107.548 108.800 -0.895 0.000 2.489 199 G HA2 0.323 4.330 3.960 0.078 0.000 0.291 199 G HA3 0.323 4.330 3.960 0.078 0.000 0.291 199 G C 0.226 175.142 174.900 0.027 0.000 1.487 199 G CA -0.182 44.727 45.100 -0.319 0.000 0.795 199 G HN 0.395 nan 8.290 nan 0.000 0.513 200 S N -0.704 115.150 115.700 0.257 0.000 2.607 200 S HA 0.266 4.782 4.470 0.078 0.000 0.224 200 S C 2.170 176.826 174.600 0.093 0.000 0.969 200 S CA 1.309 59.639 58.200 0.217 0.000 0.927 200 S CB 0.363 63.677 63.200 0.189 0.000 0.772 200 S HN 1.484 nan 8.310 nan 0.000 0.533 201 A N 1.615 124.466 122.820 0.052 0.000 1.969 201 A HA 0.202 4.569 4.320 0.078 0.000 0.218 201 A C 1.507 179.099 177.584 0.012 0.000 1.169 201 A CA 0.555 52.603 52.037 0.019 0.000 0.635 201 A CB -0.622 18.380 19.000 0.004 0.000 0.810 201 A HN 0.489 nan 8.150 nan 0.000 0.445 202 S N 0.203 115.907 115.700 0.007 0.000 2.600 202 S HA 0.279 4.796 4.470 0.078 0.000 0.265 202 S C -1.406 173.206 174.600 0.019 0.000 1.325 202 S CA -0.676 57.524 58.200 -0.000 0.000 1.002 202 S CB 0.529 63.714 63.200 -0.026 0.000 0.921 202 S HN 0.192 nan 8.310 nan 0.000 0.554 203 P HA -0.025 nan 4.420 nan 0.000 0.216 203 P C 0.480 177.800 177.300 0.033 0.000 1.150 203 P CA 1.109 64.220 63.100 0.019 0.000 0.837 203 P CB 0.002 31.708 31.700 0.010 0.000 0.786 204 T N -6.588 107.990 114.554 0.040 0.000 2.883 204 T HA 0.338 4.734 4.350 0.078 0.000 0.296 204 T C 0.372 175.137 174.700 0.108 0.000 1.117 204 T CA -0.754 61.391 62.100 0.074 0.000 1.006 204 T CB 0.703 69.604 68.868 0.055 0.000 1.191 204 T HN -0.219 nan 8.240 nan 0.000 0.508 205 F N 0.979 120.911 119.950 -0.031 0.000 2.120 205 F HA 0.235 4.808 4.527 0.077 0.000 0.300 205 F C 0.892 176.664 175.800 -0.047 0.000 1.095 205 F CA 1.156 59.131 58.000 -0.042 0.000 1.249 205 F CB -0.122 38.838 39.000 -0.066 0.000 0.995 205 F HN 0.434 nan 8.300 nan 0.000 0.480 206 L N 1.006 122.245 121.223 0.027 0.000 2.502 206 L HA 0.194 4.581 4.340 0.078 0.000 0.247 206 L C -0.452 176.398 176.870 -0.033 0.000 1.180 206 L CA -0.420 54.381 54.840 -0.066 0.000 0.956 206 L CB 0.199 42.242 42.059 -0.027 0.000 1.282 206 L HN -0.072 nan 8.230 nan 0.000 0.470 207 D N 1.634 122.007 120.400 -0.044 0.000 2.383 207 D HA -0.011 4.676 4.640 0.078 0.000 0.252 207 D C 0.821 177.104 176.300 -0.029 0.000 1.166 207 D CA 0.113 54.099 54.000 -0.025 0.000 0.879 207 D CB 1.321 42.107 40.800 -0.024 0.000 1.164 207 D HN 0.501 nan 8.370 nan 0.000 0.462 208 E N 2.802 122.991 120.200 -0.018 0.000 2.058 208 E HA -0.244 4.153 4.350 0.078 0.000 0.194 208 E C 1.529 178.118 176.600 -0.019 0.000 0.997 208 E CA 0.887 57.276 56.400 -0.018 0.000 0.801 208 E CB 0.054 29.747 29.700 -0.011 0.000 0.746 208 E HN 0.456 nan 8.360 nan 0.000 0.450 209 N N 0.618 119.309 118.700 -0.015 0.000 2.120 209 N HA -0.145 4.641 4.740 0.078 0.000 0.188 209 N C 1.728 177.227 175.510 -0.018 0.000 1.024 209 N CA 1.034 54.076 53.050 -0.014 0.000 0.852 209 N CB -0.168 38.313 38.487 -0.010 0.000 1.003 209 N HN -0.040 nan 8.380 nan 0.000 0.424 210 V N 1.058 120.958 119.914 -0.024 0.000 2.295 210 V HA -0.208 3.959 4.120 0.078 0.000 0.246 210 V C 2.422 178.495 176.094 -0.035 0.000 1.049 210 V CA 1.438 63.720 62.300 -0.029 0.000 1.024 210 V CB -0.573 31.227 31.823 -0.039 0.000 0.648 210 V HN 0.321 nan 8.190 nan 0.000 0.447 211 L N -0.389 120.809 121.223 -0.042 0.000 2.046 211 L HA -0.178 4.209 4.340 0.078 0.000 0.208 211 L C 2.732 179.583 176.870 -0.032 0.000 1.077 211 L CA 1.881 56.694 54.840 -0.045 0.000 0.747 211 L CB -0.686 41.344 42.059 -0.049 0.000 0.896 211 L HN 0.274 nan 8.230 nan 0.000 0.432 212 R N 0.827 121.312 120.500 -0.025 0.000 2.117 212 R HA -0.197 4.190 4.340 0.078 0.000 0.243 212 R C 1.618 177.909 176.300 -0.015 0.000 1.143 212 R CA 1.676 57.766 56.100 -0.018 0.000 0.968 212 R CB -0.059 30.232 30.300 -0.014 0.000 0.863 212 R HN 0.443 nan 8.270 nan 0.000 0.444 213 E N -1.392 118.799 120.200 -0.015 0.000 2.489 213 E HA 0.090 4.487 4.350 0.078 0.000 0.193 213 E C 0.436 177.031 176.600 -0.010 0.000 1.057 213 E CA 0.379 56.773 56.400 -0.010 0.000 0.866 213 E CB 0.755 30.451 29.700 -0.007 0.000 0.916 213 E HN 0.663 nan 8.360 nan 0.000 0.500 214 G N 0.583 109.373 108.800 -0.017 0.000 2.138 214 G HA2 -0.238 3.769 3.960 0.078 0.000 0.193 214 G HA3 -0.238 3.769 3.960 0.078 0.000 0.193 214 G C 0.861 175.747 174.900 -0.024 0.000 0.998 214 G CA -0.142 44.947 45.100 -0.018 0.000 0.668 214 G HN 0.443 nan 8.290 nan 0.000 0.516 215 G N 0.338 109.119 108.800 -0.031 0.000 2.509 215 G HA2 0.286 4.292 3.960 0.078 0.000 0.218 215 G HA3 0.286 4.292 3.960 0.078 0.000 0.218 215 G C 1.473 176.335 174.900 -0.064 0.000 1.124 215 G CA 1.381 46.459 45.100 -0.036 0.000 0.776 215 G HN 1.407 nan 8.290 nan 0.000 0.547 216 G N -0.292 108.459 108.800 -0.082 0.000 2.985 216 G HA2 0.217 4.223 3.960 0.078 0.000 0.209 216 G HA3 0.217 4.223 3.960 0.078 0.000 0.209 216 G C 0.436 175.238 174.900 -0.162 0.000 1.165 216 G CA -0.241 44.786 45.100 -0.121 0.000 0.776 216 G HN 0.284 nan 8.290 nan 0.000 0.541 217 E N 0.214 120.342 120.200 -0.120 0.000 2.283 217 E HA 0.298 4.695 4.350 0.078 0.000 0.271 217 E C -0.524 176.011 176.600 -0.108 0.000 1.031 217 E CA -0.920 55.404 56.400 -0.127 0.000 0.868 217 E CB 0.982 30.667 29.700 -0.026 0.000 1.094 217 E HN 0.059 nan 8.360 nan 0.000 0.401 218 F N 1.036 120.981 119.950 -0.009 0.000 2.602 218 F HA 0.013 4.586 4.527 0.077 0.000 0.367 218 F C 0.836 176.637 175.800 0.002 0.000 1.126 218 F CA 0.319 58.315 58.000 -0.008 0.000 1.321 218 F CB 0.134 39.133 39.000 -0.002 0.000 1.094 218 F HN 0.096 nan 8.300 nan 0.000 0.594 219 L N 5.764 127.115 121.223 0.212 0.000 2.372 219 L HA 0.434 4.821 4.340 0.078 0.000 0.273 219 L C -0.930 176.006 176.870 0.110 0.000 0.989 219 L CA -0.500 54.418 54.840 0.129 0.000 0.841 219 L CB 1.330 43.444 42.059 0.092 0.000 1.225 219 L HN 0.700 nan 8.230 nan 0.000 0.414 220 M N 4.772 124.427 119.600 0.093 0.000 2.336 220 M HA 0.451 4.978 4.480 0.078 0.000 0.342 220 M C -0.701 175.647 176.300 0.079 0.000 1.128 220 M CA -0.462 54.882 55.300 0.074 0.000 1.016 220 M CB 1.275 33.907 32.600 0.053 0.000 1.665 220 M HN 0.474 nan 8.290 nan 0.000 0.445 221 R N 3.498 124.052 120.500 0.089 0.000 2.369 221 R HA 0.247 4.634 4.340 0.078 0.000 0.310 221 R C 1.067 177.430 176.300 0.105 0.000 1.141 221 R CA -0.150 56.006 56.100 0.093 0.000 1.116 221 R CB 0.446 30.808 30.300 0.103 0.000 1.135 221 R HN 1.076 nan 8.270 nan 0.000 0.529 222 G N 2.263 111.119 108.800 0.094 0.000 2.433 222 G HA2 -0.266 3.741 3.960 0.078 0.000 0.216 222 G HA3 -0.266 3.741 3.960 0.078 0.000 0.216 222 G C 1.408 176.384 174.900 0.126 0.000 1.186 222 G CA 0.342 45.505 45.100 0.105 0.000 0.779 222 G HN 0.426 nan 8.290 nan 0.000 0.543 223 R N 0.769 121.326 120.500 0.096 0.000 2.070 223 R HA -0.064 4.323 4.340 0.078 0.000 0.233 223 R C 0.143 176.531 176.300 0.147 0.000 1.137 223 R CA 1.628 57.786 56.100 0.097 0.000 0.945 223 R CB -1.181 29.150 30.300 0.052 0.000 0.845 223 R HN 0.333 nan 8.270 nan 0.000 0.430 224 P HA -0.166 nan 4.420 nan 0.000 0.216 224 P C 1.309 178.709 177.300 0.166 0.000 1.150 224 P CA 1.361 64.553 63.100 0.154 0.000 0.837 224 P CB -0.046 31.751 31.700 0.161 0.000 0.786 225 M N -2.223 117.480 119.600 0.173 0.000 2.132 225 M HA -0.122 4.405 4.480 0.078 0.000 0.263 225 M C 1.984 178.352 176.300 0.112 0.000 1.065 225 M CA 1.679 57.084 55.300 0.174 0.000 1.122 225 M CB -0.519 32.196 32.600 0.190 0.000 1.365 225 M HN -0.191 nan 8.290 nan 0.000 0.411 226 F N 1.280 121.235 119.950 0.008 0.000 2.095 226 F HA -0.252 4.322 4.527 0.078 0.000 0.298 226 F C 1.969 177.716 175.800 -0.089 0.000 1.104 226 F CA 2.169 60.144 58.000 -0.042 0.000 1.232 226 F CB -0.201 38.782 39.000 -0.029 0.000 0.987 226 F HN 0.229 nan 8.300 nan 0.000 0.475 227 E N -1.101 119.189 120.200 0.150 0.000 2.031 227 E HA -0.286 4.111 4.350 0.078 0.000 0.193 227 E C 2.243 178.754 176.600 -0.148 0.000 0.994 227 E CA 1.395 57.814 56.400 0.032 0.000 0.800 227 E CB -0.662 29.102 29.700 0.106 0.000 0.752 227 E HN 0.573 nan 8.360 nan 0.000 0.447 228 H N 0.371 119.302 119.070 -0.232 0.000 2.357 228 H HA -0.030 4.573 4.556 0.078 0.000 0.301 228 H C 2.038 176.997 175.328 -0.616 0.000 1.082 228 H CA 1.367 57.187 56.048 -0.380 0.000 1.342 228 H CB 0.169 29.671 29.762 -0.434 0.000 1.389 228 H HN 0.162 nan 8.280 nan 0.000 0.511 229 A N 0.730 123.054 122.820 -0.826 0.000 1.865 229 A HA -0.214 4.153 4.320 0.078 0.000 0.217 229 A C 2.796 179.849 177.584 -0.884 0.000 1.191 229 A CA 2.507 53.680 52.037 -1.439 0.000 0.623 229 A CB -0.973 17.448 19.000 -0.965 0.000 0.826 229 A HN 0.653 nan 8.150 nan 0.000 0.444 230 S N -0.395 114.879 115.700 -0.709 0.000 2.368 230 S HA -0.245 4.272 4.470 0.078 0.000 0.224 230 S C 1.997 176.341 174.600 -0.427 0.000 1.029 230 S CA 1.434 59.292 58.200 -0.571 0.000 0.988 230 S CB -0.643 62.134 63.200 -0.705 0.000 0.838 230 S HN 0.677 nan 8.310 nan 0.000 0.462 231 Q N 0.703 120.248 119.800 -0.424 0.000 2.084 231 Q HA -0.101 4.286 4.340 0.078 0.000 0.202 231 Q C 2.662 178.404 176.000 -0.429 0.000 0.978 231 Q CA 1.819 57.410 55.803 -0.353 0.000 0.844 231 Q CB -0.626 27.934 28.738 -0.297 0.000 0.898 231 Q HN 0.818 nan 8.270 nan 0.000 0.426 232 T N 0.121 114.298 114.554 -0.628 0.000 2.857 232 T HA -0.078 4.319 4.350 0.078 0.000 0.266 232 T C 1.924 176.352 174.700 -0.452 0.000 1.048 232 T CA 0.622 62.316 62.100 -0.677 0.000 1.139 232 T CB -0.189 68.036 68.868 -1.072 0.000 0.874 232 T HN 0.155 nan 8.240 nan 0.000 0.455 233 L N 0.806 121.810 121.223 -0.364 0.000 2.012 233 L HA -0.082 4.305 4.340 0.078 0.000 0.210 233 L C 2.965 179.749 176.870 -0.144 0.000 1.073 233 L CA 1.339 56.066 54.840 -0.188 0.000 0.748 233 L CB -0.725 41.249 42.059 -0.142 0.000 0.891 233 L HN 0.185 nan 8.230 nan 0.000 0.431 234 V N -0.331 119.479 119.914 -0.172 0.000 2.295 234 V HA -0.307 3.859 4.120 0.078 0.000 0.246 234 V C 2.676 178.702 176.094 -0.112 0.000 1.049 234 V CA 1.991 64.220 62.300 -0.117 0.000 1.024 234 V CB -0.677 31.072 31.823 -0.123 0.000 0.648 234 V HN 0.449 nan 8.190 nan 0.000 0.447 235 R N 0.525 120.927 120.500 -0.164 0.000 2.083 235 R HA -0.168 4.219 4.340 0.078 0.000 0.237 235 R C 2.357 178.595 176.300 -0.103 0.000 1.137 235 R CA 2.365 58.379 56.100 -0.143 0.000 0.951 235 R CB -0.369 29.810 30.300 -0.201 0.000 0.851 235 R HN 0.710 nan 8.270 nan 0.000 0.434 236 I N -2.209 118.287 120.570 -0.123 0.000 2.617 236 I HA 0.053 4.270 4.170 0.078 0.000 0.256 236 I C 2.203 178.321 176.117 0.003 0.000 1.167 236 I CA 1.313 62.588 61.300 -0.042 0.000 1.469 236 I CB -0.444 37.549 38.000 -0.011 0.000 1.098 236 I HN 0.083 nan 8.210 nan 0.000 0.436 237 A N 2.317 125.129 122.820 -0.012 0.000 1.877 237 A HA -0.017 4.350 4.320 0.078 0.000 0.216 237 A C 2.436 180.026 177.584 0.010 0.000 1.186 237 A CA 1.841 53.881 52.037 0.006 0.000 0.620 237 A CB -1.648 17.354 19.000 0.004 0.000 0.822 237 A HN 0.518 nan 8.150 nan 0.000 0.443 238 G N -0.364 108.432 108.800 -0.005 0.000 2.446 238 G HA2 -0.255 3.752 3.960 0.078 0.000 0.217 238 G HA3 -0.255 3.752 3.960 0.078 0.000 0.217 238 G C 1.425 176.332 174.900 0.011 0.000 1.168 238 G CA 1.099 46.198 45.100 -0.002 0.000 0.771 238 G HN 0.670 nan 8.290 nan 0.000 0.551 239 E N -0.584 119.623 120.200 0.011 0.000 2.077 239 E HA -0.150 4.247 4.350 0.078 0.000 0.193 239 E C 2.356 178.987 176.600 0.051 0.000 0.989 239 E CA 1.239 57.653 56.400 0.024 0.000 0.800 239 E CB -0.205 29.511 29.700 0.026 0.000 0.746 239 E HN 0.412 nan 8.360 nan 0.000 0.452 240 M N 0.764 120.409 119.600 0.075 0.000 2.086 240 M HA -0.147 4.380 4.480 0.078 0.000 0.261 240 M C 1.911 178.316 176.300 0.175 0.000 1.067 240 M CA 1.373 56.756 55.300 0.138 0.000 1.116 240 M CB -0.257 32.407 32.600 0.106 0.000 1.348 240 M HN 0.044 nan 8.290 nan 0.000 0.407 241 L N 0.288 121.567 121.223 0.094 0.000 2.012 241 L HA -0.092 4.294 4.340 0.078 0.000 0.210 241 L C 2.598 179.517 176.870 0.081 0.000 1.073 241 L CA 2.302 57.190 54.840 0.081 0.000 0.748 241 L CB -1.772 40.309 42.059 0.037 0.000 0.891 241 L HN 0.443 nan 8.230 nan 0.000 0.431 242 A N -0.960 121.887 122.820 0.045 0.000 1.933 242 A HA -0.149 4.218 4.320 0.078 0.000 0.218 242 A C 2.424 180.001 177.584 -0.011 0.000 1.175 242 A CA 1.728 53.775 52.037 0.017 0.000 0.628 242 A CB -0.891 18.112 19.000 0.004 0.000 0.814 242 A HN 0.417 nan 8.150 nan 0.000 0.444 243 A N -1.653 121.149 122.820 -0.030 0.000 2.070 243 A HA -0.142 4.224 4.320 0.078 0.000 0.220 243 A C 1.706 179.069 177.584 -0.370 0.000 1.159 243 A CA 1.397 53.323 52.037 -0.185 0.000 0.656 243 A CB -0.612 18.260 19.000 -0.214 0.000 0.800 243 A HN 0.689 nan 8.150 nan 0.000 0.453 244 H N -1.175 117.895 119.070 0.000 0.000 2.592 244 H HA 0.197 4.800 4.556 0.078 0.000 0.279 244 H C -0.447 174.879 175.328 -0.004 0.000 1.089 244 H CA 0.230 56.276 56.048 -0.002 0.000 1.150 244 H CB 0.125 29.885 29.762 -0.003 0.000 1.575 244 H HN 0.631 nan 8.280 nan 0.000 0.547 245 E N 1.224 121.458 120.200 0.056 0.000 2.269 245 E HA -0.191 4.206 4.350 0.078 0.000 0.223 245 E C -0.638 175.988 176.600 0.044 0.000 1.244 245 E CA 0.083 56.504 56.400 0.034 0.000 0.713 245 E CB -1.295 28.415 29.700 0.018 0.000 1.178 245 E HN 0.445 nan 8.360 nan 0.000 0.370 246 L N 0.295 121.552 121.223 0.056 0.000 2.334 246 L HA 0.467 4.854 4.340 0.078 0.000 0.275 246 L C 1.102 177.985 176.870 0.021 0.000 1.036 246 L CA -0.560 54.301 54.840 0.036 0.000 0.807 246 L CB 1.514 43.595 42.059 0.037 0.000 1.231 246 L HN 0.100 nan 8.230 nan 0.000 0.438 247 T N -1.736 112.824 114.554 0.010 0.000 2.936 247 T HA 0.433 4.830 4.350 0.078 0.000 0.282 247 T C 1.286 175.984 174.700 -0.002 0.000 1.003 247 T CA -0.880 61.223 62.100 0.004 0.000 1.005 247 T CB 0.977 69.847 68.868 0.002 0.000 1.097 247 T HN 0.465 nan 8.240 nan 0.000 0.532 248 L N -0.119 121.102 121.223 -0.003 0.000 2.081 248 L HA -0.041 4.346 4.340 0.078 0.000 0.212 248 L C 2.436 179.294 176.870 -0.020 0.000 1.080 248 L CA 1.734 56.568 54.840 -0.009 0.000 0.754 248 L CB -0.964 41.096 42.059 0.001 0.000 0.893 248 L HN 0.738 nan 8.230 nan 0.000 0.433 249 D N 0.182 120.574 120.400 -0.013 0.000 2.263 249 D HA -0.189 4.498 4.640 0.078 0.000 0.208 249 D C 1.677 177.962 176.300 -0.024 0.000 0.971 249 D CA 0.923 54.913 54.000 -0.016 0.000 0.867 249 D CB 0.000 40.797 40.800 -0.006 0.000 0.929 249 D HN 0.278 nan 8.370 nan 0.000 0.492 250 D N -0.416 119.971 120.400 -0.022 0.000 2.347 250 D HA -0.035 4.652 4.640 0.078 0.000 0.215 250 D C 0.267 176.544 176.300 -0.037 0.000 0.976 250 D CA 0.295 54.281 54.000 -0.023 0.000 0.884 250 D CB 0.466 41.258 40.800 -0.014 0.000 0.915 250 D HN 0.280 nan 8.370 nan 0.000 0.526 251 I N 1.686 122.224 120.570 -0.054 0.000 2.331 251 I HA 0.061 4.278 4.170 0.078 0.000 0.292 251 I C 1.040 177.088 176.117 -0.116 0.000 0.998 251 I CA -0.222 61.032 61.300 -0.077 0.000 1.267 251 I CB 1.572 39.515 38.000 -0.096 0.000 1.386 251 I HN -0.223 nan 8.210 nan 0.000 0.476 252 D N 4.246 124.580 120.400 -0.110 0.000 2.338 252 D HA 0.074 4.761 4.640 0.078 0.000 0.208 252 D C 0.323 176.332 176.300 -0.485 0.000 0.997 252 D CA 0.965 54.835 54.000 -0.217 0.000 0.880 252 D CB 0.721 41.468 40.800 -0.088 0.000 0.980 252 D HN 0.504 nan 8.370 nan 0.000 0.509 253 H N -0.358 118.622 119.070 -0.150 0.000 2.894 253 H HA 0.406 5.009 4.556 0.079 0.000 0.367 253 H C -0.962 174.193 175.328 -0.288 0.000 1.144 253 H CA -0.528 55.401 56.048 -0.198 0.000 1.180 253 H CB 2.669 32.358 29.762 -0.122 0.000 1.758 253 H HN -0.279 nan 8.280 nan 0.000 0.541 254 V N 4.371 124.069 119.914 -0.361 0.000 2.487 254 V HA 0.238 4.405 4.120 0.078 0.000 0.298 254 V C -0.141 175.740 176.094 -0.356 0.000 1.028 254 V CA -0.742 61.261 62.300 -0.496 0.000 0.860 254 V CB 1.879 33.035 31.823 -1.112 0.000 0.991 254 V HN 0.483 nan 8.190 nan 0.000 0.427 255 I N 4.176 124.632 120.570 -0.189 0.000 2.328 255 I HA 0.411 4.628 4.170 0.078 0.000 0.287 255 I C -0.064 176.027 176.117 -0.043 0.000 1.012 255 I CA -0.141 61.085 61.300 -0.124 0.000 1.195 255 I CB 1.006 38.963 38.000 -0.071 0.000 1.350 255 I HN 0.689 nan 8.210 nan 0.000 0.464 256 C N 6.577 125.885 119.300 0.014 0.000 2.563 256 C HA 0.464 4.971 4.460 0.078 0.000 0.314 256 C C 0.326 175.390 174.990 0.124 0.000 1.199 256 C CA -0.547 58.533 59.018 0.103 0.000 1.564 256 C CB 0.930 28.799 27.740 0.214 0.000 2.173 256 C HN 0.870 nan 8.230 nan 0.000 0.485 257 H N 3.498 122.599 119.070 0.052 0.000 3.214 257 H HA 0.138 4.741 4.556 0.078 0.000 0.291 257 H C 0.426 175.769 175.328 0.026 0.000 0.926 257 H CA 1.710 57.789 56.048 0.052 0.000 1.409 257 H CB 0.445 30.257 29.762 0.083 0.000 1.406 257 H HN 0.733 nan 8.280 nan 0.000 0.561 258 Q N 5.325 124.927 119.800 -0.329 0.000 3.316 258 Q HA 0.220 4.607 4.340 0.078 0.000 0.295 258 Q C -2.601 173.241 176.000 -0.263 0.000 0.805 258 Q CA -1.653 54.005 55.803 -0.241 0.000 0.914 258 Q CB 1.404 30.089 28.738 -0.088 0.000 1.514 258 Q HN 0.445 nan 8.270 nan 0.000 0.387 259 P HA -0.188 nan 4.420 nan 0.000 0.223 259 P C -0.384 176.864 177.300 -0.087 0.000 1.151 259 P CA 1.292 64.265 63.100 -0.212 0.000 0.787 259 P CB 0.223 31.807 31.700 -0.194 0.000 0.788 260 N N -2.779 115.878 118.700 -0.071 0.000 2.774 260 N HA 0.188 4.974 4.740 0.078 0.000 0.264 260 N C 0.113 175.610 175.510 -0.021 0.000 1.415 260 N CA -0.852 52.187 53.050 -0.019 0.000 0.815 260 N CB 0.744 39.243 38.487 0.020 0.000 1.514 260 N HN -0.364 nan 8.380 nan 0.000 0.523 261 L N 1.193 122.407 121.223 -0.015 0.000 2.156 261 L HA 0.141 4.528 4.340 0.078 0.000 0.208 261 L C 2.547 179.408 176.870 -0.015 0.000 1.095 261 L CA 1.331 56.156 54.840 -0.026 0.000 0.770 261 L CB -0.801 41.240 42.059 -0.029 0.000 0.914 261 L HN 0.615 nan 8.230 nan 0.000 0.439 262 R N -1.096 119.424 120.500 0.032 0.000 2.120 262 R HA -0.119 4.268 4.340 0.078 0.000 0.234 262 R C 2.129 178.551 176.300 0.203 0.000 1.123 262 R CA 1.055 57.215 56.100 0.102 0.000 0.975 262 R CB -0.229 30.118 30.300 0.077 0.000 0.866 262 R HN 0.262 nan 8.270 nan 0.000 0.446 263 I N 0.583 121.255 120.570 0.169 0.000 2.179 263 I HA -0.265 3.952 4.170 0.078 0.000 0.242 263 I C 2.208 178.249 176.117 -0.127 0.000 1.088 263 I CA 1.190 62.431 61.300 -0.098 0.000 1.357 263 I CB -0.609 37.282 38.000 -0.180 0.000 1.051 263 I HN 0.195 nan 8.210 nan 0.000 0.409 264 L N 1.080 122.240 121.223 -0.105 0.000 2.046 264 L HA -0.235 4.152 4.340 0.078 0.000 0.208 264 L C 2.095 178.797 176.870 -0.280 0.000 1.077 264 L CA 1.910 56.649 54.840 -0.168 0.000 0.747 264 L CB -0.910 41.070 42.059 -0.132 0.000 0.896 264 L HN 0.210 nan 8.230 nan 0.000 0.432 265 D N -0.512 119.777 120.400 -0.186 0.000 2.123 265 D HA -0.180 4.507 4.640 0.078 0.000 0.196 265 D C 2.188 178.397 176.300 -0.151 0.000 0.992 265 D CA 1.541 55.435 54.000 -0.177 0.000 0.833 265 D CB -0.219 40.529 40.800 -0.087 0.000 0.954 265 D HN 0.442 nan 8.370 nan 0.000 0.455 266 A N 0.628 123.396 122.820 -0.088 0.000 1.877 266 A HA -0.132 4.235 4.320 0.078 0.000 0.216 266 A C 2.573 180.084 177.584 -0.122 0.000 1.186 266 A CA 1.342 53.337 52.037 -0.070 0.000 0.620 266 A CB -0.808 18.162 19.000 -0.049 0.000 0.822 266 A HN 0.141 nan 8.150 nan 0.000 0.443 267 V N 0.234 120.055 119.914 -0.155 0.000 2.295 267 V HA -0.290 3.877 4.120 0.078 0.000 0.246 267 V C 2.799 178.825 176.094 -0.113 0.000 1.049 267 V CA 2.235 64.470 62.300 -0.108 0.000 1.024 267 V CB -0.779 31.021 31.823 -0.038 0.000 0.648 267 V HN 0.687 nan 8.190 nan 0.000 0.447 268 Q N 0.687 120.280 119.800 -0.344 0.000 2.045 268 Q HA -0.269 4.118 4.340 0.078 0.000 0.206 268 Q C 2.305 178.215 176.000 -0.151 0.000 0.991 268 Q CA 2.668 58.211 55.803 -0.433 0.000 0.851 268 Q CB -0.272 27.976 28.738 -0.818 0.000 0.911 268 Q HN 0.902 nan 8.270 nan 0.000 0.418 269 E N -0.363 119.753 120.200 -0.139 0.000 2.106 269 E HA -0.205 4.192 4.350 0.078 0.000 0.192 269 E C 2.015 178.588 176.600 -0.044 0.000 0.984 269 E CA 0.959 57.314 56.400 -0.075 0.000 0.806 269 E CB -0.363 29.297 29.700 -0.067 0.000 0.750 269 E HN 0.468 nan 8.360 nan 0.000 0.458 270 Q N 0.555 120.326 119.800 -0.048 0.000 2.167 270 Q HA -0.017 4.370 4.340 0.078 0.000 0.202 270 Q C 2.377 178.368 176.000 -0.015 0.000 0.970 270 Q CA 0.991 56.774 55.803 -0.034 0.000 0.855 270 Q CB 0.006 28.715 28.738 -0.049 0.000 0.911 270 Q HN 0.366 nan 8.270 nan 0.000 0.438 271 L N -1.138 120.089 121.223 0.006 0.000 2.209 271 L HA 0.060 4.447 4.340 0.078 0.000 0.207 271 L C 1.364 178.255 176.870 0.035 0.000 1.094 271 L CA 0.718 55.579 54.840 0.035 0.000 0.790 271 L CB -0.248 41.868 42.059 0.094 0.000 0.932 271 L HN 0.450 nan 8.230 nan 0.000 0.447 272 G N 0.953 109.773 108.800 0.033 0.000 2.143 272 G HA2 -0.281 3.726 3.960 0.078 0.000 0.248 272 G HA3 -0.281 3.726 3.960 0.078 0.000 0.248 272 G C 0.137 175.067 174.900 0.050 0.000 0.991 272 G CA -0.130 44.987 45.100 0.028 0.000 0.689 272 G HN 0.272 nan 8.290 nan 0.000 0.522 273 I N 1.635 122.267 120.570 0.104 0.000 2.395 273 I HA 0.269 4.485 4.170 0.078 0.000 0.289 273 I C -1.707 174.499 176.117 0.148 0.000 1.023 273 I CA -2.398 58.971 61.300 0.115 0.000 1.350 273 I CB 1.201 39.278 38.000 0.127 0.000 1.409 273 I HN -0.146 nan 8.210 nan 0.000 0.507 274 P HA -0.078 nan 4.420 nan 0.000 0.262 274 P C 0.219 177.557 177.300 0.064 0.000 1.182 274 P CA 0.009 63.137 63.100 0.046 0.000 0.761 274 P CB 0.385 32.099 31.700 0.023 0.000 0.795 275 Q N 3.726 123.570 119.800 0.074 0.000 2.152 275 Q HA -0.301 4.086 4.340 0.078 0.000 0.206 275 Q C 1.611 177.693 176.000 0.138 0.000 0.985 275 Q CA 1.755 57.594 55.803 0.060 0.000 0.863 275 Q CB -0.965 27.759 28.738 -0.024 0.000 0.904 275 Q HN 0.635 nan 8.270 nan 0.000 0.422 276 H N 0.795 119.930 119.070 0.108 0.000 2.543 276 H HA 0.065 4.668 4.556 0.078 0.000 0.286 276 H C 0.953 176.342 175.328 0.101 0.000 1.037 276 H CA 1.122 57.228 56.048 0.095 0.000 1.250 276 H CB -0.031 29.764 29.762 0.055 0.000 1.373 276 H HN 0.337 nan 8.280 nan 0.000 0.580 277 K N 0.157 120.322 120.400 -0.391 0.000 2.418 277 K HA 0.099 4.466 4.320 0.078 0.000 0.195 277 K C -0.316 176.167 176.600 -0.195 0.000 1.035 277 K CA -0.093 55.978 56.287 -0.360 0.000 1.003 277 K CB 0.239 32.455 32.500 -0.474 0.000 0.793 277 K HN 0.106 nan 8.250 nan 0.000 0.494 278 F N 1.539 121.401 119.950 -0.147 0.000 2.424 278 F HA 0.206 4.780 4.527 0.078 0.000 0.356 278 F C 0.635 176.329 175.800 -0.176 0.000 1.110 278 F CA -1.080 56.841 58.000 -0.132 0.000 1.161 278 F CB 0.765 39.701 39.000 -0.106 0.000 1.115 278 F HN -0.078 nan 8.300 nan 0.000 0.507 279 A N 4.101 126.766 122.820 -0.257 0.000 2.454 279 A HA 0.526 4.893 4.320 0.078 0.000 0.260 279 A C -0.508 176.817 177.584 -0.431 0.000 1.106 279 A CA -0.382 51.170 52.037 -0.808 0.000 0.780 279 A CB 0.135 18.153 19.000 -1.637 0.000 1.044 279 A HN 0.552 nan 8.150 nan 0.000 0.498 280 V N 3.160 122.956 119.914 -0.197 0.000 2.448 280 V HA 0.502 4.668 4.120 0.078 0.000 0.295 280 V C 0.983 177.139 176.094 0.103 0.000 1.025 280 V CA 0.365 62.664 62.300 -0.001 0.000 0.859 280 V CB 1.454 33.316 31.823 0.064 0.000 0.988 280 V HN 1.142 nan 8.190 nan 0.000 0.431 281 T N 0.359 114.952 114.554 0.064 0.000 2.969 281 T HA 0.017 4.414 4.350 0.078 0.000 0.258 281 T C 1.466 176.211 174.700 0.075 0.000 0.962 281 T CA 0.775 62.938 62.100 0.104 0.000 0.903 281 T CB 0.632 69.555 68.868 0.091 0.000 1.177 281 T HN 0.265 nan 8.240 nan 0.000 0.511 282 V N 3.790 123.729 119.914 0.042 0.000 2.490 282 V HA -0.169 3.998 4.120 0.078 0.000 0.250 282 V C 2.319 178.437 176.094 0.039 0.000 1.061 282 V CA 2.696 65.015 62.300 0.031 0.000 1.064 282 V CB -0.628 31.193 31.823 -0.003 0.000 0.670 282 V HN 0.699 nan 8.190 nan 0.000 0.461 283 D N -0.123 120.302 120.400 0.043 0.000 2.144 283 D HA -0.243 4.444 4.640 0.078 0.000 0.199 283 D C 2.092 178.423 176.300 0.052 0.000 0.984 283 D CA 1.572 55.596 54.000 0.039 0.000 0.834 283 D CB -0.447 40.377 40.800 0.039 0.000 0.955 283 D HN 0.492 nan 8.370 nan 0.000 0.465 284 R N -0.661 119.890 120.500 0.085 0.000 2.225 284 R HA 0.349 4.736 4.340 0.078 0.000 0.194 284 R C 1.918 178.330 176.300 0.186 0.000 0.957 284 R CA 0.074 56.249 56.100 0.126 0.000 1.042 284 R CB 0.495 30.889 30.300 0.157 0.000 1.004 284 R HN 0.202 nan 8.270 nan 0.000 0.509 285 L N -0.444 120.878 121.223 0.165 0.000 2.731 285 L HA 0.326 4.713 4.340 0.078 0.000 0.240 285 L C 0.889 177.844 176.870 0.143 0.000 1.120 285 L CA -0.003 54.964 54.840 0.212 0.000 0.913 285 L CB 0.405 42.567 42.059 0.172 0.000 1.213 285 L HN 0.258 nan 8.230 nan 0.000 0.515 286 G N 1.698 110.550 108.800 0.087 0.000 2.641 286 G HA2 -0.325 3.682 3.960 0.078 0.000 0.254 286 G HA3 -0.325 3.682 3.960 0.078 0.000 0.254 286 G C -0.274 174.661 174.900 0.057 0.000 1.315 286 G CA -0.205 44.934 45.100 0.065 0.000 0.907 286 G HN 0.345 nan 8.290 nan 0.000 0.572 287 N N 0.225 118.951 118.700 0.044 0.000 2.422 287 N HA 0.444 5.231 4.740 0.078 0.000 0.266 287 N C 0.654 176.191 175.510 0.044 0.000 1.007 287 N CA -0.403 52.661 53.050 0.024 0.000 0.941 287 N CB 0.593 39.073 38.487 -0.012 0.000 1.115 287 N HN 0.482 nan 8.380 nan 0.000 0.492 288 M N 3.755 123.386 119.600 0.052 0.000 2.866 288 M HA 0.225 4.752 4.480 0.078 0.000 0.319 288 M C 1.069 177.398 176.300 0.048 0.000 1.244 288 M CA -0.294 55.045 55.300 0.064 0.000 0.974 288 M CB 0.151 32.802 32.600 0.084 0.000 1.291 288 M HN 0.734 nan 8.290 nan 0.000 0.513 289 A N 0.858 123.694 122.820 0.027 0.000 5.324 289 A HA -0.374 3.993 4.320 0.078 0.000 0.337 289 A C 1.710 179.322 177.584 0.046 0.000 1.730 289 A CA 2.518 54.569 52.037 0.023 0.000 0.711 289 A CB -2.034 16.968 19.000 0.002 0.000 1.434 289 A HN 0.750 nan 8.150 nan 0.000 0.400 290 S N 0.010 115.730 115.700 0.033 0.000 2.447 290 S HA 0.202 4.719 4.470 0.078 0.000 0.233 290 S C 1.887 176.511 174.600 0.040 0.000 1.006 290 S CA 1.714 59.933 58.200 0.031 0.000 0.957 290 S CB -0.777 62.428 63.200 0.010 0.000 0.773 290 S HN 2.149 nan 8.310 nan 0.000 0.507 291 A N 1.347 124.193 122.820 0.044 0.000 2.066 291 A HA 0.128 4.495 4.320 0.078 0.000 0.218 291 A C 2.371 179.984 177.584 0.048 0.000 1.157 291 A CA 1.268 53.334 52.037 0.049 0.000 0.670 291 A CB -0.974 18.062 19.000 0.060 0.000 0.804 291 A HN 0.531 nan 8.150 nan 0.000 0.453 292 S N -0.308 115.422 115.700 0.051 0.000 2.359 292 S HA -0.147 4.370 4.470 0.078 0.000 0.224 292 S C 2.101 176.721 174.600 0.032 0.000 1.035 292 S CA 1.995 60.221 58.200 0.042 0.000 1.018 292 S CB -0.456 62.769 63.200 0.042 0.000 0.876 292 S HN 0.702 nan 8.310 nan 0.000 0.448 293 T N 2.558 117.139 114.554 0.046 0.000 2.674 293 T HA -0.045 4.352 4.350 0.078 0.000 0.265 293 T C -0.714 173.994 174.700 0.012 0.000 1.039 293 T CA 1.422 63.543 62.100 0.036 0.000 1.150 293 T CB -1.229 67.676 68.868 0.061 0.000 0.864 293 T HN 0.408 nan 8.240 nan 0.000 0.427 294 P HA 0.054 nan 4.420 nan 0.000 0.219 294 P C 1.650 178.946 177.300 -0.008 0.000 1.150 294 P CA 0.660 63.754 63.100 -0.010 0.000 0.814 294 P CB -0.229 31.467 31.700 -0.005 0.000 0.787 295 V N 0.557 120.472 119.914 0.003 0.000 2.295 295 V HA -0.219 3.947 4.120 0.078 0.000 0.246 295 V C 2.615 178.634 176.094 -0.125 0.000 1.049 295 V CA 2.678 64.949 62.300 -0.049 0.000 1.024 295 V CB -1.901 29.914 31.823 -0.013 0.000 0.648 295 V HN 0.180 nan 8.190 nan 0.000 0.447 296 T N 0.284 114.815 114.554 -0.038 0.000 2.746 296 T HA -0.179 4.218 4.350 0.078 0.000 0.267 296 T C 1.881 176.629 174.700 0.080 0.000 1.039 296 T CA 1.733 63.842 62.100 0.015 0.000 1.142 296 T CB -0.347 68.493 68.868 -0.048 0.000 0.866 296 T HN 0.263 nan 8.240 nan 0.000 0.444 297 L N 1.390 122.634 121.223 0.035 0.000 2.017 297 L HA 0.049 4.436 4.340 0.078 0.000 0.208 297 L C 2.610 179.567 176.870 0.145 0.000 1.073 297 L CA 1.914 56.811 54.840 0.094 0.000 0.745 297 L CB -1.059 41.010 42.059 0.017 0.000 0.894 297 L HN 0.233 nan 8.230 nan 0.000 0.432 298 A N -1.021 121.814 122.820 0.025 0.000 1.898 298 A HA -0.214 4.153 4.320 0.078 0.000 0.216 298 A C 2.282 179.907 177.584 0.068 0.000 1.181 298 A CA 1.989 54.055 52.037 0.048 0.000 0.620 298 A CB -0.527 18.546 19.000 0.121 0.000 0.819 298 A HN 0.514 nan 8.150 nan 0.000 0.442 299 M N -2.021 117.485 119.600 -0.156 0.000 2.159 299 M HA -0.056 4.471 4.480 0.078 0.000 0.263 299 M C 1.480 177.726 176.300 -0.090 0.000 1.063 299 M CA 1.496 56.637 55.300 -0.265 0.000 1.110 299 M CB -0.277 32.081 32.600 -0.405 0.000 1.374 299 M HN 0.477 nan 8.290 nan 0.000 0.411 300 F N -1.866 118.070 119.950 -0.023 0.000 2.776 300 F HA -0.044 4.530 4.527 0.077 0.000 0.300 300 F C 1.981 177.793 175.800 0.020 0.000 1.116 300 F CA -0.022 57.975 58.000 -0.004 0.000 1.375 300 F CB -0.178 38.806 39.000 -0.026 0.000 1.109 300 F HN 0.307 nan 8.300 nan 0.000 0.585 301 W N 2.934 124.245 121.300 0.018 0.000 2.321 301 W HA -0.192 4.518 4.660 0.083 0.000 0.306 301 W C -1.001 175.494 176.519 -0.040 0.000 1.217 301 W CA 1.755 59.081 57.345 -0.032 0.000 1.257 301 W CB -1.369 28.078 29.460 -0.021 0.000 1.145 301 W HN 0.002 nan 8.180 nan 0.000 0.509 302 P HA -0.124 nan 4.420 nan 0.000 0.222 302 P C 0.766 178.015 177.300 -0.084 0.000 1.147 302 P CA 1.741 64.838 63.100 -0.004 0.000 0.790 302 P CB -0.291 31.431 31.700 0.036 0.000 0.780 303 D N -1.004 119.341 120.400 -0.092 0.000 2.355 303 D HA 0.054 4.741 4.640 0.078 0.000 0.218 303 D C 0.720 176.926 176.300 -0.156 0.000 1.004 303 D CA 0.425 54.386 54.000 -0.064 0.000 0.880 303 D CB 0.010 40.825 40.800 0.024 0.000 0.911 303 D HN 0.260 nan 8.370 nan 0.000 0.528 304 I N 1.794 122.145 120.570 -0.364 0.000 2.312 304 I HA 0.091 4.308 4.170 0.078 0.000 0.291 304 I C 0.516 176.445 176.117 -0.314 0.000 1.031 304 I CA -0.366 60.635 61.300 -0.499 0.000 1.293 304 I CB 0.849 38.395 38.000 -0.758 0.000 1.403 304 I HN -0.327 nan 8.210 nan 0.000 0.484 305 Q N 7.152 126.878 119.800 -0.123 0.000 2.193 305 Q HA 0.405 4.792 4.340 0.078 0.000 0.246 305 Q C -2.353 173.602 176.000 -0.076 0.000 0.959 305 Q CA -1.964 53.795 55.803 -0.074 0.000 0.904 305 Q CB 0.642 29.379 28.738 -0.001 0.000 1.238 305 Q HN 0.331 nan 8.270 nan 0.000 0.469 306 P HA -0.092 nan 4.420 nan 0.000 0.262 306 P C 0.430 177.712 177.300 -0.029 0.000 1.182 306 P CA 1.359 64.435 63.100 -0.040 0.000 0.761 306 P CB 0.226 31.912 31.700 -0.023 0.000 0.795 307 G N 1.644 110.426 108.800 -0.031 0.000 2.212 307 G HA2 -0.279 3.728 3.960 0.078 0.000 0.266 307 G HA3 -0.279 3.728 3.960 0.078 0.000 0.266 307 G C 0.193 175.079 174.900 -0.023 0.000 0.978 307 G CA -0.188 44.895 45.100 -0.028 0.000 0.632 307 G HN 0.588 nan 8.290 nan 0.000 0.537 308 Q N 0.113 119.904 119.800 -0.016 0.000 2.340 308 Q HA 0.509 4.896 4.340 0.078 0.000 0.249 308 Q C 0.476 176.486 176.000 0.016 0.000 0.957 308 Q CA -0.036 55.775 55.803 0.014 0.000 0.882 308 Q CB 0.700 29.480 28.738 0.069 0.000 1.235 308 Q HN 0.432 nan 8.270 nan 0.000 0.439 309 R N 0.799 121.312 120.500 0.023 0.000 2.393 309 R HA 0.494 4.880 4.340 0.078 0.000 0.310 309 R C -1.005 175.324 176.300 0.048 0.000 0.968 309 R CA -0.528 55.582 56.100 0.017 0.000 0.867 309 R CB 1.382 31.671 30.300 -0.018 0.000 1.124 309 R HN 0.305 nan 8.270 nan 0.000 0.450 310 V N 4.224 124.183 119.914 0.075 0.000 2.555 310 V HA 0.359 4.526 4.120 0.078 0.000 0.302 310 V C -0.801 175.319 176.094 0.043 0.000 1.038 310 V CA -0.951 61.392 62.300 0.072 0.000 0.887 310 V CB 1.809 33.692 31.823 0.100 0.000 0.991 310 V HN 0.479 nan 8.190 nan 0.000 0.434 311 L N 5.988 127.201 121.223 -0.016 0.000 2.305 311 L HA 0.700 5.087 4.340 0.078 0.000 0.284 311 L C -0.536 176.316 176.870 -0.030 0.000 1.013 311 L CA 0.031 54.854 54.840 -0.028 0.000 0.819 311 L CB 1.662 43.676 42.059 -0.074 0.000 1.227 311 L HN 0.463 nan 8.230 nan 0.000 0.417 312 V N 6.609 126.531 119.914 0.013 0.000 2.398 312 V HA 0.501 4.668 4.120 0.078 0.000 0.286 312 V C -0.177 175.942 176.094 0.042 0.000 1.026 312 V CA -0.530 61.783 62.300 0.022 0.000 0.868 312 V CB 1.508 33.356 31.823 0.041 0.000 0.982 312 V HN 0.590 nan 8.190 nan 0.000 0.443 313 L N 4.126 125.381 121.223 0.053 0.000 2.376 313 L HA 0.664 5.051 4.340 0.078 0.000 0.275 313 L C -0.137 176.810 176.870 0.127 0.000 0.987 313 L CA -0.098 54.795 54.840 0.087 0.000 0.828 313 L CB 2.142 44.245 42.059 0.074 0.000 1.249 313 L HN 0.637 nan 8.230 nan 0.000 0.409 314 T N 1.533 116.175 114.554 0.146 0.000 2.907 314 T HA 0.652 5.049 4.350 0.078 0.000 0.292 314 T C -1.790 172.992 174.700 0.136 0.000 1.043 314 T CA -0.331 61.855 62.100 0.143 0.000 1.003 314 T CB 1.452 70.396 68.868 0.126 0.000 1.084 314 T HN 0.440 nan 8.240 nan 0.000 0.483 315 Y N 1.108 121.243 120.300 -0.276 0.000 2.544 315 Y HA 0.639 5.236 4.550 0.079 0.000 0.342 315 Y C -0.463 175.151 175.900 -0.476 0.000 1.062 315 Y CA -0.335 57.551 58.100 -0.356 0.000 1.023 315 Y CB 1.810 39.944 38.460 -0.543 0.000 1.308 315 Y HN 0.911 nan 8.280 nan 0.000 0.457 316 G N 1.622 109.931 108.800 -0.819 0.000 2.695 316 G HA2 0.472 4.479 3.960 0.078 0.000 0.290 316 G HA3 0.472 4.479 3.960 0.078 0.000 0.290 316 G C -1.275 173.291 174.900 -0.555 0.000 1.410 316 G CA -0.637 44.166 45.100 -0.496 0.000 0.844 316 G HN 0.991 nan 8.290 nan 0.000 0.478 317 S N -1.071 114.475 115.700 -0.257 0.000 2.566 317 S HA 0.541 5.057 4.470 0.078 0.000 0.280 317 S C 1.207 175.667 174.600 -0.232 0.000 1.343 317 S CA 1.156 59.241 58.200 -0.192 0.000 1.036 317 S CB 1.282 64.393 63.200 -0.148 0.000 0.866 317 S HN 2.535 nan 8.310 nan 0.000 0.526 318 G N 1.112 109.807 108.800 -0.175 0.000 4.020 318 G HA2 0.262 4.269 3.960 0.078 0.000 0.195 318 G HA3 0.262 4.269 3.960 0.078 0.000 0.195 318 G C 0.120 175.062 174.900 0.071 0.000 1.819 318 G CA -0.003 45.030 45.100 -0.112 0.000 1.109 318 G HN 1.585 nan 8.290 nan 0.000 0.385 319 A N 0.937 123.840 122.820 0.138 0.000 2.322 319 A HA 0.759 5.125 4.320 0.078 0.000 0.269 319 A C 0.603 178.139 177.584 -0.081 0.000 1.094 319 A CA 1.208 53.263 52.037 0.030 0.000 0.807 319 A CB 0.364 19.566 19.000 0.336 0.000 1.047 319 A HN 1.777 nan 8.150 nan 0.000 0.487 320 T N -1.460 112.936 114.554 -0.262 0.000 2.916 320 T HA 0.797 5.194 4.350 0.078 0.000 0.292 320 T C -0.693 173.949 174.700 -0.095 0.000 1.055 320 T CA -0.480 61.434 62.100 -0.309 0.000 1.009 320 T CB 1.224 69.834 68.868 -0.431 0.000 1.118 320 T HN 1.550 nan 8.240 nan 0.000 0.497 321 W N -0.739 120.589 121.300 0.047 0.000 2.959 321 W HA 0.816 5.524 4.660 0.079 0.000 0.358 321 W C -0.830 175.774 176.519 0.142 0.000 1.228 321 W CA -1.067 56.318 57.345 0.067 0.000 1.183 321 W CB 0.711 30.233 29.460 0.105 0.000 1.467 321 W HN 1.139 nan 8.180 nan 0.000 0.578 322 G N -0.061 108.980 108.800 0.402 0.000 2.579 322 G HA2 0.761 4.768 3.960 0.078 0.000 0.292 322 G HA3 0.761 4.768 3.960 0.078 0.000 0.292 322 G C -2.217 172.803 174.900 0.199 0.000 1.484 322 G CA -0.248 44.993 45.100 0.236 0.000 0.813 322 G HN 1.502 nan 8.290 nan 0.000 0.515 323 A N -0.642 122.264 122.820 0.143 0.000 2.449 323 A HA 1.061 5.428 4.320 0.078 0.000 0.302 323 A C -0.198 177.432 177.584 0.076 0.000 1.048 323 A CA 0.067 52.167 52.037 0.105 0.000 0.708 323 A CB 1.726 20.787 19.000 0.102 0.000 1.274 323 A HN 2.432 nan 8.150 nan 0.000 0.410 324 A N 0.797 123.656 122.820 0.064 0.000 2.454 324 A HA 0.796 5.163 4.320 0.078 0.000 0.302 324 A C -1.586 176.029 177.584 0.052 0.000 1.079 324 A CA -0.469 51.606 52.037 0.063 0.000 0.731 324 A CB 1.466 20.514 19.000 0.080 0.000 1.299 324 A HN 1.758 nan 8.150 nan 0.000 0.413 325 L N 1.328 122.569 121.223 0.029 0.000 2.349 325 L HA 0.738 5.124 4.340 0.078 0.000 0.278 325 L C -1.510 175.398 176.870 0.062 0.000 0.996 325 L CA -0.363 54.472 54.840 -0.009 0.000 0.825 325 L CB 1.293 43.249 42.059 -0.172 0.000 1.243 325 L HN 0.691 nan 8.230 nan 0.000 0.412 326 Y N 4.609 124.895 120.300 -0.023 0.000 2.477 326 Y HA 0.684 5.281 4.550 0.078 0.000 0.347 326 Y C -0.881 175.015 175.900 -0.006 0.000 0.981 326 Y CA -0.751 57.359 58.100 0.015 0.000 1.033 326 Y CB 1.494 40.010 38.460 0.094 0.000 1.245 326 Y HN 0.690 nan 8.280 nan 0.000 0.455 327 R N 5.174 125.443 120.500 -0.386 0.000 2.532 327 R HA 0.393 4.780 4.340 0.078 0.000 0.297 327 R C -1.244 174.916 176.300 -0.233 0.000 0.984 327 R CA -0.782 55.205 56.100 -0.188 0.000 0.884 327 R CB 1.144 31.348 30.300 -0.159 0.000 1.182 327 R HN 0.690 nan 8.270 nan 0.000 0.442 328 K N 4.701 125.086 120.400 -0.026 0.000 2.326 328 K HA 0.186 4.553 4.320 0.078 0.000 0.275 328 K C -2.273 174.306 176.600 -0.034 0.000 1.018 328 K CA -1.518 54.775 56.287 0.009 0.000 0.962 328 K CB 0.824 33.291 32.500 -0.055 0.000 0.953 328 K HN 0.395 nan 8.250 nan 0.000 0.475 329 P HA -0.074 nan 4.420 nan 0.000 0.266 329 P C -0.267 177.024 177.300 -0.015 0.000 1.193 329 P CA 0.186 63.277 63.100 -0.015 0.000 0.770 329 P CB 0.544 32.250 31.700 0.011 0.000 0.836 330 E N 0.000 120.190 120.200 -0.017 0.000 2.725 330 E HA 0.000 4.397 4.350 0.078 0.000 0.291 330 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 330 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440