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 1jw9_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELSDQEMLR YNRQIILRGF DFDGQEALKD SRVLIVGLGG LGCAASQYLA DATA SEQUENCE SAGVGNLTLL DFDTVSLSNL QRQTLHSDAT VGQPKVESAR DALTRINPHI DATA SEQUENCE AITPVNALLD DAELAALIAE HDLVLDCTDN VAVRNQLNAG CFAAKVPLVS DATA SEQUENCE GAAIRMEGQI TVFTYQDGEP CYRCLSRLFG XXXXXXXEAG VMAPLIGVIG DATA SEQUENCE SLQAMEAIKM LAGYGKPASG KIVMYDAMTC QFREMKLMRN PGCEVCG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 E N 0.663 120.876 120.200 0.020 0.000 2.191 3 E HA 0.604 4.953 4.350 -0.001 0.000 0.263 3 E C -1.194 175.431 176.600 0.041 0.000 0.881 3 E CA -0.432 55.983 56.400 0.025 0.000 0.757 3 E CB 1.173 30.881 29.700 0.014 0.000 1.147 3 E HN 0.567 nan 8.360 nan 0.000 0.414 4 L N 3.190 124.452 121.223 0.065 0.000 2.349 4 L HA 0.270 4.609 4.340 -0.001 0.000 0.275 4 L C 0.721 177.621 176.870 0.050 0.000 1.115 4 L CA -0.474 54.415 54.840 0.082 0.000 0.820 4 L CB 1.015 43.165 42.059 0.153 0.000 1.135 4 L HN 0.559 nan 8.230 nan 0.000 0.445 5 S N 0.576 116.285 115.700 0.014 0.000 2.608 5 S HA 0.062 4.531 4.470 -0.001 0.000 0.261 5 S C 0.624 175.223 174.600 -0.002 0.000 1.314 5 S CA -0.638 57.560 58.200 -0.004 0.000 0.992 5 S CB 0.990 64.174 63.200 -0.027 0.000 0.935 5 S HN 0.609 nan 8.310 nan 0.000 0.564 6 D N 0.989 121.388 120.400 -0.001 0.000 2.144 6 D HA -0.081 4.558 4.640 -0.001 0.000 0.199 6 D C 2.066 178.354 176.300 -0.021 0.000 0.984 6 D CA 1.536 55.539 54.000 0.005 0.000 0.834 6 D CB -0.457 40.347 40.800 0.005 0.000 0.955 6 D HN 0.632 nan 8.370 nan 0.000 0.465 7 Q N 0.653 120.426 119.800 -0.046 0.000 2.079 7 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 7 Q C 2.054 177.936 176.000 -0.197 0.000 0.974 7 Q CA 0.996 56.751 55.803 -0.079 0.000 0.840 7 Q CB -0.150 28.564 28.738 -0.039 0.000 0.898 7 Q HN 0.427 nan 8.270 nan 0.000 0.430 8 E N -0.104 119.931 120.200 -0.276 0.000 2.077 8 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 8 E C 1.943 178.418 176.600 -0.209 0.000 0.989 8 E CA 1.134 57.282 56.400 -0.420 0.000 0.800 8 E CB -0.139 29.421 29.700 -0.233 0.000 0.746 8 E HN 0.381 nan 8.360 nan 0.000 0.452 9 M N 0.349 119.940 119.600 -0.015 0.000 2.149 9 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 9 M C 2.249 178.560 176.300 0.019 0.000 1.064 9 M CA 1.341 56.691 55.300 0.085 0.000 1.102 9 M CB -0.276 32.436 32.600 0.186 0.000 1.369 9 M HN 0.144 nan 8.290 nan 0.000 0.408 10 L N -0.901 120.302 121.223 -0.034 0.000 2.109 10 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 10 L C 2.682 179.500 176.870 -0.087 0.000 1.086 10 L CA 1.023 55.839 54.840 -0.039 0.000 0.760 10 L CB -0.598 41.441 42.059 -0.034 0.000 0.910 10 L HN 0.271 nan 8.230 nan 0.000 0.437 11 R N -0.044 120.332 120.500 -0.206 0.000 2.081 11 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 11 R C 1.481 177.666 176.300 -0.191 0.000 1.131 11 R CA 1.636 57.562 56.100 -0.289 0.000 0.960 11 R CB -0.148 29.799 30.300 -0.589 0.000 0.856 11 R HN 0.374 nan 8.270 nan 0.000 0.436 12 Y N -0.126 120.159 120.300 -0.026 0.000 2.532 12 Y HA 0.068 4.618 4.550 -0.001 0.000 0.283 12 Y C 1.442 177.303 175.900 -0.065 0.000 1.181 12 Y CA -0.527 57.551 58.100 -0.036 0.000 1.256 12 Y CB -0.044 38.398 38.460 -0.029 0.000 1.112 12 Y HN 0.241 nan 8.280 nan 0.000 0.521 13 N N 1.411 120.143 118.700 0.053 0.000 2.060 13 N HA -0.228 4.511 4.740 -0.001 0.000 0.195 13 N C 1.876 177.376 175.510 -0.017 0.000 1.028 13 N CA 1.579 54.629 53.050 -0.001 0.000 0.861 13 N CB 0.079 38.566 38.487 0.000 0.000 1.029 13 N HN 0.034 nan 8.380 nan 0.000 0.428 14 R N 0.188 120.687 120.500 -0.003 0.000 2.193 14 R HA -0.043 4.296 4.340 -0.001 0.000 0.229 14 R C 1.978 178.239 176.300 -0.065 0.000 1.110 14 R CA 0.962 57.046 56.100 -0.026 0.000 0.988 14 R CB -0.377 29.913 30.300 -0.017 0.000 0.871 14 R HN 0.633 nan 8.270 nan 0.000 0.458 15 Q N -0.208 119.548 119.800 -0.073 0.000 2.165 15 Q HA 0.094 4.433 4.340 -0.001 0.000 0.197 15 Q C 2.212 178.179 176.000 -0.056 0.000 0.952 15 Q CA 0.608 56.306 55.803 -0.174 0.000 0.848 15 Q CB 0.037 28.627 28.738 -0.248 0.000 0.931 15 Q HN 0.221 nan 8.270 nan 0.000 0.470 16 I N 1.670 122.204 120.570 -0.060 0.000 2.248 16 I HA -0.278 3.892 4.170 -0.001 0.000 0.248 16 I C 2.261 178.266 176.117 -0.186 0.000 1.107 16 I CA 1.218 62.383 61.300 -0.226 0.000 1.373 16 I CB -0.317 37.370 38.000 -0.522 0.000 1.055 16 I HN 0.323 nan 8.210 nan 0.000 0.418 17 I N -0.984 119.521 120.570 -0.109 0.000 3.444 17 I HA 0.008 4.178 4.170 -0.001 0.000 0.287 17 I C 0.563 176.672 176.117 -0.013 0.000 1.302 17 I CA 0.229 61.499 61.300 -0.049 0.000 1.368 17 I CB -0.386 37.598 38.000 -0.025 0.000 1.048 17 I HN -0.041 nan 8.210 nan 0.000 0.487 18 L N 2.623 123.836 121.223 -0.017 0.000 2.477 18 L HA 0.154 4.493 4.340 -0.001 0.000 0.272 18 L C 1.899 178.809 176.870 0.067 0.000 1.157 18 L CA 0.099 54.951 54.840 0.020 0.000 0.889 18 L CB 0.623 42.661 42.059 -0.034 0.000 1.158 18 L HN 0.370 nan 8.230 nan 0.000 0.473 19 R N 3.650 124.204 120.500 0.090 0.000 2.179 19 R HA -0.214 4.125 4.340 -0.001 0.000 0.238 19 R C 1.487 177.857 176.300 0.116 0.000 1.119 19 R CA 2.251 58.409 56.100 0.097 0.000 0.915 19 R CB -0.479 29.881 30.300 0.100 0.000 0.870 19 R HN 0.855 nan 8.270 nan 0.000 0.432 20 G N -1.481 107.442 108.800 0.205 0.000 3.181 20 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.219 20 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.219 20 G C 0.610 175.595 174.900 0.142 0.000 1.182 20 G CA -0.325 44.911 45.100 0.227 0.000 0.791 20 G HN 0.397 nan 8.290 nan 0.000 0.537 21 F N 0.281 120.087 119.950 -0.240 0.000 2.389 21 F HA 0.270 4.796 4.527 -0.001 0.000 0.275 21 F C 0.969 176.617 175.800 -0.253 0.000 1.009 21 F CA 0.759 58.457 58.000 -0.503 0.000 1.187 21 F CB 0.459 38.966 39.000 -0.821 0.000 1.139 21 F HN 0.159 nan 8.300 nan 0.000 0.613 22 D N -1.610 118.731 120.400 -0.097 0.000 5.703 22 D HA -0.274 4.365 4.640 -0.001 0.000 0.317 22 D C 0.610 176.740 176.300 -0.283 0.000 2.508 22 D CA 1.086 55.002 54.000 -0.141 0.000 1.333 22 D CB -1.042 39.752 40.800 -0.011 0.000 1.145 22 D HN 0.138 nan 8.370 nan 0.000 1.293 23 F N 0.100 119.994 119.950 -0.094 0.000 2.161 23 F HA -0.129 4.397 4.527 -0.001 0.000 0.300 23 F C 2.352 178.045 175.800 -0.179 0.000 1.089 23 F CA 1.660 59.603 58.000 -0.096 0.000 1.282 23 F CB -0.276 38.693 39.000 -0.052 0.000 1.010 23 F HN 0.255 nan 8.300 nan 0.000 0.485 24 D N -0.234 120.149 120.400 -0.028 0.000 2.144 24 D HA -0.115 4.524 4.640 -0.001 0.000 0.199 24 D C 2.523 178.628 176.300 -0.325 0.000 0.984 24 D CA 1.436 55.360 54.000 -0.127 0.000 0.834 24 D CB -0.910 39.828 40.800 -0.103 0.000 0.955 24 D HN 0.317 nan 8.370 nan 0.000 0.465 25 G N 0.252 108.660 108.800 -0.652 0.000 2.402 25 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.216 25 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.216 25 G C 1.644 175.949 174.900 -0.993 0.000 1.162 25 G CA 0.674 45.028 45.100 -1.244 0.000 0.777 25 G HN 0.215 nan 8.290 nan 0.000 0.539 26 Q N 0.615 120.009 119.800 -0.677 0.000 2.079 26 Q HA -0.033 4.306 4.340 -0.001 0.000 0.200 26 Q C 2.355 178.251 176.000 -0.174 0.000 0.974 26 Q CA 1.762 57.422 55.803 -0.238 0.000 0.840 26 Q CB -0.282 28.389 28.738 -0.112 0.000 0.898 26 Q HN 0.642 nan 8.270 nan 0.000 0.430 27 E N -0.410 119.710 120.200 -0.133 0.000 2.118 27 E HA -0.203 4.146 4.350 -0.001 0.000 0.195 27 E C 1.858 178.408 176.600 -0.083 0.000 0.992 27 E CA 0.916 57.275 56.400 -0.068 0.000 0.804 27 E CB -0.234 29.449 29.700 -0.029 0.000 0.741 27 E HN 0.492 nan 8.360 nan 0.000 0.458 28 A N 1.287 124.026 122.820 -0.134 0.000 1.902 28 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 28 A C 2.196 179.744 177.584 -0.061 0.000 1.181 28 A CA 1.046 53.025 52.037 -0.098 0.000 0.623 28 A CB -0.601 18.322 19.000 -0.128 0.000 0.818 28 A HN 0.128 nan 8.150 nan 0.000 0.443 29 L N -0.738 120.441 121.223 -0.073 0.000 2.017 29 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 29 L C 2.638 179.487 176.870 -0.034 0.000 1.073 29 L CA 1.996 56.815 54.840 -0.035 0.000 0.745 29 L CB -0.553 41.485 42.059 -0.035 0.000 0.894 29 L HN 0.473 nan 8.230 nan 0.000 0.432 30 K N 0.137 120.506 120.400 -0.052 0.000 2.103 30 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 30 K C 1.370 177.975 176.600 0.008 0.000 1.048 30 K CA 1.800 58.080 56.287 -0.012 0.000 0.930 30 K CB 0.042 32.545 32.500 0.004 0.000 0.716 30 K HN 0.246 nan 8.250 nan 0.000 0.444 31 D N 0.299 120.698 120.400 -0.003 0.000 2.349 31 D HA 0.029 4.668 4.640 -0.001 0.000 0.215 31 D C 0.014 176.319 176.300 0.008 0.000 1.016 31 D CA 0.306 54.307 54.000 0.002 0.000 0.870 31 D CB 0.346 41.142 40.800 -0.007 0.000 0.917 31 D HN 0.045 nan 8.370 nan 0.000 0.524 32 S N 0.264 115.973 115.700 0.015 0.000 2.592 32 S HA 0.393 4.862 4.470 -0.001 0.000 0.271 32 S C 0.444 175.074 174.600 0.050 0.000 1.326 32 S CA -0.385 57.834 58.200 0.032 0.000 1.024 32 S CB 1.331 64.554 63.200 0.038 0.000 0.921 32 S HN 0.047 nan 8.310 nan 0.000 0.527 33 R N 1.256 121.798 120.500 0.071 0.000 2.451 33 R HA 0.575 4.915 4.340 -0.001 0.000 0.307 33 R C -1.619 174.836 176.300 0.257 0.000 0.965 33 R CA -0.476 55.698 56.100 0.124 0.000 0.865 33 R CB 1.563 31.861 30.300 -0.003 0.000 1.174 33 R HN 0.317 nan 8.270 nan 0.000 0.455 34 V N 4.191 124.262 119.914 0.261 0.000 2.604 34 V HA 0.365 4.484 4.120 -0.001 0.000 0.305 34 V C -0.856 175.243 176.094 0.009 0.000 1.043 34 V CA -0.969 61.424 62.300 0.156 0.000 0.888 34 V CB 2.121 33.994 31.823 0.083 0.000 0.995 34 V HN 0.485 nan 8.190 nan 0.000 0.429 35 L N 6.482 127.547 121.223 -0.263 0.000 2.265 35 L HA 0.619 4.959 4.340 -0.001 0.000 0.289 35 L C -0.542 176.234 176.870 -0.157 0.000 1.033 35 L CA 0.251 54.825 54.840 -0.442 0.000 0.814 35 L CB 0.791 42.419 42.059 -0.719 0.000 1.203 35 L HN 0.530 nan 8.230 nan 0.000 0.423 36 I N 6.142 126.657 120.570 -0.091 0.000 2.330 36 I HA 0.338 4.507 4.170 -0.001 0.000 0.289 36 I C -0.671 175.434 176.117 -0.021 0.000 1.001 36 I CA -0.802 60.480 61.300 -0.031 0.000 1.193 36 I CB 1.601 39.598 38.000 -0.005 0.000 1.345 36 I HN 0.240 nan 8.210 nan 0.000 0.461 37 V N 5.512 125.422 119.914 -0.007 0.000 2.328 37 V HA 0.752 4.871 4.120 -0.001 0.000 0.278 37 V C 0.471 176.583 176.094 0.030 0.000 1.021 37 V CA -0.514 61.793 62.300 0.011 0.000 0.838 37 V CB 0.719 32.549 31.823 0.011 0.000 0.999 37 V HN 1.061 nan 8.190 nan 0.000 0.447 38 G N 5.148 113.971 108.800 0.039 0.000 3.445 38 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.686 38 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.686 38 G C -0.801 174.119 174.900 0.033 0.000 1.113 38 G CA -0.921 44.204 45.100 0.041 0.000 0.974 38 G HN 0.489 nan 8.290 nan 0.000 0.492 39 L N 3.119 124.363 121.223 0.035 0.000 3.096 39 L HA 0.398 4.737 4.340 -0.001 0.000 0.247 39 L C 1.493 178.440 176.870 0.128 0.000 1.321 39 L CA 1.028 55.908 54.840 0.066 0.000 1.044 39 L CB -0.209 41.900 42.059 0.083 0.000 1.434 39 L HN 0.806 nan 8.230 nan 0.000 0.533 40 G N -0.619 108.226 108.800 0.075 0.000 3.022 40 G HA2 0.389 4.349 3.960 -0.001 0.000 0.157 40 G HA3 0.389 4.349 3.960 -0.001 0.000 0.157 40 G C 1.058 175.988 174.900 0.050 0.000 1.468 40 G CA 0.388 45.537 45.100 0.082 0.000 1.058 40 G HN 0.297 nan 8.290 nan 0.000 0.581 41 G N -0.305 108.520 108.800 0.041 0.000 2.453 41 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.215 41 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.215 41 G C 1.836 176.750 174.900 0.024 0.000 1.201 41 G CA 0.860 45.976 45.100 0.027 0.000 0.784 41 G HN 0.338 nan 8.290 nan 0.000 0.545 42 L N 0.826 122.069 121.223 0.035 0.000 2.046 42 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 42 L C 3.183 180.071 176.870 0.031 0.000 1.077 42 L CA 1.065 55.929 54.840 0.039 0.000 0.747 42 L CB -0.674 41.412 42.059 0.044 0.000 0.896 42 L HN 0.345 nan 8.230 nan 0.000 0.432 43 G N -1.030 107.785 108.800 0.024 0.000 2.402 43 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 43 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 43 G C 1.629 176.522 174.900 -0.012 0.000 1.162 43 G CA 0.837 45.946 45.100 0.015 0.000 0.777 43 G HN 0.385 nan 8.290 nan 0.000 0.539 44 C N 0.861 120.135 119.300 -0.044 0.000 2.429 44 C HA 0.142 4.601 4.460 -0.001 0.000 0.277 44 C C 3.535 178.484 174.990 -0.068 0.000 1.262 44 C CA 0.974 59.928 59.018 -0.106 0.000 1.733 44 C CB -0.896 26.733 27.740 -0.184 0.000 2.010 44 C HN 0.565 nan 8.230 nan 0.000 0.483 45 A N 0.268 123.080 122.820 -0.013 0.000 1.898 45 A HA 0.133 4.452 4.320 -0.001 0.000 0.216 45 A C 2.342 179.983 177.584 0.096 0.000 1.181 45 A CA 1.976 54.039 52.037 0.043 0.000 0.620 45 A CB -0.876 18.171 19.000 0.077 0.000 0.819 45 A HN 0.553 nan 8.150 nan 0.000 0.442 46 A N 0.316 123.180 122.820 0.074 0.000 1.873 46 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 46 A C 2.544 180.167 177.584 0.066 0.000 1.186 46 A CA 2.318 54.410 52.037 0.091 0.000 0.616 46 A CB -1.049 17.987 19.000 0.060 0.000 0.823 46 A HN 0.994 nan 8.150 nan 0.000 0.442 47 S N 0.585 116.295 115.700 0.016 0.000 2.382 47 S HA -0.318 4.152 4.470 -0.001 0.000 0.228 47 S C 2.133 176.706 174.600 -0.045 0.000 1.027 47 S CA 1.556 59.753 58.200 -0.005 0.000 0.991 47 S CB -0.771 62.419 63.200 -0.016 0.000 0.823 47 S HN 0.811 nan 8.310 nan 0.000 0.469 48 Q N 0.249 119.977 119.800 -0.120 0.000 2.096 48 Q HA -0.189 4.150 4.340 -0.001 0.000 0.204 48 Q C 1.837 177.648 176.000 -0.316 0.000 0.982 48 Q CA 1.682 57.329 55.803 -0.260 0.000 0.850 48 Q CB -0.738 27.762 28.738 -0.396 0.000 0.901 48 Q HN 0.725 nan 8.270 nan 0.000 0.422 49 Y N 0.659 120.958 120.300 -0.003 0.000 2.365 49 Y HA 0.045 4.594 4.550 -0.001 0.000 0.293 49 Y C 2.153 178.054 175.900 0.002 0.000 1.119 49 Y CA 0.425 58.524 58.100 -0.002 0.000 1.203 49 Y CB 0.171 38.624 38.460 -0.013 0.000 1.026 49 Y HN 0.031 nan 8.280 nan 0.000 0.549 50 L N -0.627 120.667 121.223 0.119 0.000 2.046 50 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 50 L C 2.693 179.597 176.870 0.057 0.000 1.077 50 L CA 1.207 56.092 54.840 0.074 0.000 0.747 50 L CB -0.773 41.321 42.059 0.059 0.000 0.896 50 L HN 0.248 nan 8.230 nan 0.000 0.432 51 A N 0.164 123.008 122.820 0.039 0.000 1.858 51 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 51 A C 2.547 180.180 177.584 0.081 0.000 1.190 51 A CA 2.088 54.153 52.037 0.047 0.000 0.617 51 A CB -0.848 18.159 19.000 0.011 0.000 0.827 51 A HN 0.511 nan 8.150 nan 0.000 0.443 52 S N 0.199 115.936 115.700 0.061 0.000 2.382 52 S HA 0.031 4.500 4.470 -0.001 0.000 0.228 52 S C 2.016 176.727 174.600 0.185 0.000 1.027 52 S CA 1.371 59.639 58.200 0.113 0.000 0.991 52 S CB -0.639 62.601 63.200 0.068 0.000 0.823 52 S HN 0.960 nan 8.310 nan 0.000 0.469 53 A N 1.039 123.930 122.820 0.118 0.000 2.121 53 A HA 0.448 4.768 4.320 -0.001 0.000 0.218 53 A C 1.861 179.365 177.584 -0.133 0.000 1.154 53 A CA 1.031 53.088 52.037 0.032 0.000 0.679 53 A CB -1.201 17.804 19.000 0.008 0.000 0.795 53 A HN 1.695 nan 8.150 nan 0.000 0.458 54 G N -2.037 106.737 108.800 -0.044 0.000 2.138 54 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.193 54 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.193 54 G C 0.039 174.887 174.900 -0.086 0.000 0.998 54 G CA -0.110 44.885 45.100 -0.175 0.000 0.668 54 G HN 0.739 nan 8.290 nan 0.000 0.516 55 V N 1.310 121.218 119.914 -0.011 0.000 2.450 55 V HA 0.405 4.524 4.120 -0.001 0.000 0.281 55 V C 1.994 178.114 176.094 0.043 0.000 1.019 55 V CA 1.264 63.574 62.300 0.017 0.000 1.062 55 V CB 0.919 32.765 31.823 0.038 0.000 0.979 55 V HN 0.595 nan 8.190 nan 0.000 0.477 56 G N 4.739 113.563 108.800 0.041 0.000 2.443 56 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.219 56 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.219 56 G C 0.588 175.528 174.900 0.067 0.000 1.131 56 G CA 0.178 45.315 45.100 0.061 0.000 0.775 56 G HN 0.664 nan 8.290 nan 0.000 0.547 57 N N 0.060 118.800 118.700 0.066 0.000 2.519 57 N HA 0.398 5.137 4.740 -0.001 0.000 0.286 57 N C -1.538 174.032 175.510 0.099 0.000 1.079 57 N CA -0.268 52.827 53.050 0.075 0.000 0.878 57 N CB 2.285 40.808 38.487 0.061 0.000 1.375 57 N HN -0.023 nan 8.380 nan 0.000 0.514 58 L N 1.569 122.847 121.223 0.091 0.000 2.333 58 L HA 0.481 4.820 4.340 -0.001 0.000 0.280 58 L C 0.090 177.019 176.870 0.098 0.000 1.004 58 L CA -0.550 54.344 54.840 0.089 0.000 0.820 58 L CB 1.932 44.025 42.059 0.056 0.000 1.247 58 L HN 0.282 nan 8.230 nan 0.000 0.416 59 T N 4.494 119.113 114.554 0.107 0.000 2.767 59 T HA 0.568 4.917 4.350 -0.001 0.000 0.284 59 T C -0.159 174.549 174.700 0.013 0.000 0.973 59 T CA -0.386 61.765 62.100 0.086 0.000 0.996 59 T CB 0.992 69.954 68.868 0.157 0.000 0.927 59 T HN 0.286 nan 8.240 nan 0.000 0.456 60 L N 4.249 125.487 121.223 0.025 0.000 2.298 60 L HA 0.591 4.930 4.340 -0.001 0.000 0.284 60 L C -0.824 176.058 176.870 0.021 0.000 1.013 60 L CA -1.054 53.796 54.840 0.017 0.000 0.824 60 L CB 1.278 43.352 42.059 0.026 0.000 1.221 60 L HN 0.346 nan 8.230 nan 0.000 0.418 61 L N 4.027 125.259 121.223 0.015 0.000 2.325 61 L HA 0.734 5.073 4.340 -0.001 0.000 0.281 61 L C -1.096 175.803 176.870 0.049 0.000 1.004 61 L CA 0.392 55.251 54.840 0.032 0.000 0.823 61 L CB 1.344 43.416 42.059 0.021 0.000 1.236 61 L HN 0.526 nan 8.230 nan 0.000 0.415 62 D N 2.565 123.002 120.400 0.061 0.000 2.720 62 D HA 0.174 4.813 4.640 -0.001 0.000 0.239 62 D C -0.264 176.080 176.300 0.074 0.000 1.218 62 D CA -0.239 53.799 54.000 0.063 0.000 0.748 62 D CB 1.107 41.885 40.800 -0.036 0.000 1.387 62 D HN 0.330 nan 8.370 nan 0.000 0.438 63 F N 0.022 119.975 119.950 0.004 0.000 2.717 63 F HA 0.417 4.944 4.527 -0.000 0.000 0.295 63 F C 0.524 176.320 175.800 -0.007 0.000 1.117 63 F CA -0.409 57.591 58.000 0.000 0.000 1.361 63 F CB 0.232 39.233 39.000 0.002 0.000 1.112 63 F HN 0.057 nan 8.300 nan 0.000 0.594 64 D N 1.646 121.391 120.400 -1.091 0.000 2.348 64 D HA 0.293 4.933 4.640 -0.001 0.000 0.249 64 D C -0.043 176.012 176.300 -0.408 0.000 1.110 64 D CA 0.037 53.471 54.000 -0.943 0.000 0.967 64 D CB 1.672 41.808 40.800 -1.106 0.000 1.139 64 D HN 0.242 nan 8.370 nan 0.000 0.466 65 T N -1.795 112.588 114.554 -0.285 0.000 2.945 65 T HA 0.519 4.869 4.350 -0.001 0.000 0.286 65 T C -0.015 174.549 174.700 -0.227 0.000 1.025 65 T CA -0.930 61.045 62.100 -0.209 0.000 1.039 65 T CB 1.013 69.805 68.868 -0.128 0.000 1.068 65 T HN 0.087 nan 8.240 nan 0.000 0.497 66 V N 2.982 122.744 119.914 -0.253 0.000 2.572 66 V HA 0.455 4.574 4.120 -0.001 0.000 0.291 66 V C 0.841 176.851 176.094 -0.139 0.000 1.039 66 V CA -0.175 61.962 62.300 -0.271 0.000 1.055 66 V CB 0.516 32.140 31.823 -0.332 0.000 0.969 66 V HN 1.196 nan 8.190 nan 0.000 0.482 67 S N 4.447 120.090 115.700 -0.095 0.000 2.638 67 S HA 0.522 4.991 4.470 -0.001 0.000 0.302 67 S C 0.422 175.006 174.600 -0.027 0.000 1.096 67 S CA -0.742 57.427 58.200 -0.052 0.000 0.953 67 S CB 1.716 64.892 63.200 -0.040 0.000 1.107 67 S HN 0.470 nan 8.310 nan 0.000 0.503 68 L N 2.001 123.214 121.223 -0.016 0.000 2.127 68 L HA 0.019 4.358 4.340 -0.001 0.000 0.211 68 L C 2.494 179.365 176.870 0.003 0.000 1.089 68 L CA 2.441 57.278 54.840 -0.004 0.000 0.757 68 L CB -1.079 40.977 42.059 -0.004 0.000 0.899 68 L HN 0.942 nan 8.230 nan 0.000 0.434 69 S N -0.914 114.787 115.700 0.001 0.000 2.453 69 S HA -0.141 4.329 4.470 -0.001 0.000 0.231 69 S C 1.715 176.323 174.600 0.014 0.000 1.005 69 S CA 1.359 59.563 58.200 0.007 0.000 0.949 69 S CB -0.627 62.576 63.200 0.006 0.000 0.774 69 S HN 0.717 nan 8.310 nan 0.000 0.510 70 N N 0.820 119.530 118.700 0.016 0.000 2.289 70 N HA 0.027 4.766 4.740 -0.001 0.000 0.184 70 N C 1.329 176.870 175.510 0.052 0.000 1.016 70 N CA 1.066 54.138 53.050 0.037 0.000 0.872 70 N CB -0.238 38.277 38.487 0.047 0.000 0.973 70 N HN 0.397 nan 8.380 nan 0.000 0.433 71 L N 1.185 122.433 121.223 0.042 0.000 2.549 71 L HA -0.110 4.229 4.340 -0.001 0.000 0.229 71 L C 2.554 179.441 176.870 0.028 0.000 1.158 71 L CA 0.508 55.373 54.840 0.043 0.000 0.842 71 L CB -0.407 41.672 42.059 0.033 0.000 0.952 71 L HN 0.336 nan 8.230 nan 0.000 0.452 72 Q N 2.281 122.096 119.800 0.025 0.000 2.297 72 Q HA -0.153 4.186 4.340 -0.001 0.000 0.204 72 Q C 1.740 177.752 176.000 0.020 0.000 0.962 72 Q CA 1.368 57.183 55.803 0.019 0.000 0.879 72 Q CB 0.326 29.074 28.738 0.017 0.000 0.947 72 Q HN 0.692 nan 8.270 nan 0.000 0.462 73 R N -1.207 119.308 120.500 0.024 0.000 2.526 73 R HA 0.215 4.554 4.340 -0.001 0.000 0.346 73 R C -0.331 175.976 176.300 0.013 0.000 0.926 73 R CA -0.195 55.917 56.100 0.021 0.000 1.147 73 R CB 0.251 30.567 30.300 0.026 0.000 1.629 73 R HN 0.014 nan 8.270 nan 0.000 0.516 74 Q N 2.138 121.948 119.800 0.017 0.000 2.636 74 Q HA 0.158 4.497 4.340 -0.001 0.000 0.233 74 Q C 0.034 175.979 176.000 -0.092 0.000 1.143 74 Q CA -0.160 55.629 55.803 -0.023 0.000 0.969 74 Q CB 1.817 30.616 28.738 0.102 0.000 1.185 74 Q HN 0.286 nan 8.270 nan 0.000 0.546 75 T N -1.907 112.586 114.554 -0.100 0.000 3.118 75 T HA 0.038 4.387 4.350 -0.001 0.000 0.260 75 T C 1.458 176.081 174.700 -0.128 0.000 1.139 75 T CA 0.373 62.422 62.100 -0.084 0.000 1.085 75 T CB 0.065 68.901 68.868 -0.054 0.000 0.934 75 T HN 0.411 nan 8.240 nan 0.000 0.518 76 L N -0.015 121.059 121.223 -0.248 0.000 2.156 76 L HA 0.107 4.447 4.340 -0.001 0.000 0.208 76 L C 1.336 178.097 176.870 -0.182 0.000 1.095 76 L CA 0.633 55.322 54.840 -0.253 0.000 0.770 76 L CB -0.499 41.351 42.059 -0.347 0.000 0.914 76 L HN 0.371 nan 8.230 nan 0.000 0.439 77 H N -0.072 118.984 119.070 -0.024 0.000 2.508 77 H HA 0.455 5.011 4.556 -0.001 0.000 0.358 77 H C 0.195 175.511 175.328 -0.019 0.000 1.212 77 H CA -0.237 55.797 56.048 -0.023 0.000 1.356 77 H CB 1.441 31.187 29.762 -0.026 0.000 1.525 77 H HN 0.061 nan 8.280 nan 0.000 0.578 78 S N -0.637 115.133 115.700 0.117 0.000 2.705 78 S HA 0.181 4.650 4.470 -0.001 0.000 0.280 78 S C 0.199 174.820 174.600 0.035 0.000 1.174 78 S CA -0.808 57.425 58.200 0.055 0.000 0.823 78 S CB 1.406 64.626 63.200 0.032 0.000 1.162 78 S HN 0.418 nan 8.310 nan 0.000 0.487 79 D N 1.233 121.645 120.400 0.020 0.000 2.149 79 D HA 0.044 4.683 4.640 -0.001 0.000 0.198 79 D C 2.054 178.357 176.300 0.004 0.000 0.990 79 D CA 1.738 55.744 54.000 0.009 0.000 0.839 79 D CB -0.324 40.480 40.800 0.006 0.000 0.948 79 D HN 0.693 nan 8.370 nan 0.000 0.460 80 A N 0.233 123.057 122.820 0.006 0.000 2.070 80 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 80 A C 2.110 179.694 177.584 -0.001 0.000 1.159 80 A CA 1.820 53.859 52.037 0.002 0.000 0.656 80 A CB -0.669 18.333 19.000 0.004 0.000 0.800 80 A HN 0.367 nan 8.150 nan 0.000 0.453 81 T N -3.218 111.336 114.554 0.001 0.000 3.092 81 T HA 0.358 4.707 4.350 -0.001 0.000 0.258 81 T C 0.201 174.874 174.700 -0.045 0.000 1.031 81 T CA -0.056 62.035 62.100 -0.015 0.000 0.925 81 T CB -0.486 68.383 68.868 0.003 0.000 1.036 81 T HN -0.042 nan 8.240 nan 0.000 0.544 82 V N 2.154 122.047 119.914 -0.035 0.000 2.557 82 V HA 0.427 4.546 4.120 -0.001 0.000 0.301 82 V C 1.763 177.827 176.094 -0.050 0.000 1.026 82 V CA 1.423 63.694 62.300 -0.048 0.000 1.137 82 V CB -0.177 31.628 31.823 -0.029 0.000 0.917 82 V HN 0.864 nan 8.190 nan 0.000 0.484 83 G N 3.511 112.271 108.800 -0.067 0.000 2.234 83 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.235 83 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.235 83 G C 0.166 175.027 174.900 -0.065 0.000 0.997 83 G CA 0.121 45.187 45.100 -0.057 0.000 0.623 83 G HN 0.656 nan 8.290 nan 0.000 0.514 84 Q N 1.258 121.011 119.800 -0.079 0.000 2.306 84 Q HA 0.459 4.798 4.340 -0.001 0.000 0.241 84 Q C -2.504 173.429 176.000 -0.112 0.000 0.948 84 Q CA -1.867 53.891 55.803 -0.076 0.000 0.886 84 Q CB 0.818 29.520 28.738 -0.059 0.000 1.227 84 Q HN 0.179 nan 8.270 nan 0.000 0.457 85 P HA -0.072 nan 4.420 nan 0.000 0.265 85 P C -0.175 177.045 177.300 -0.133 0.000 1.193 85 P CA 0.349 63.387 63.100 -0.103 0.000 0.765 85 P CB 0.574 32.243 31.700 -0.052 0.000 0.823 86 K N 2.135 122.421 120.400 -0.189 0.000 2.103 86 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 86 K C 1.650 178.257 176.600 0.011 0.000 1.048 86 K CA 1.860 58.029 56.287 -0.198 0.000 0.930 86 K CB -0.653 31.740 32.500 -0.178 0.000 0.716 86 K HN 0.397 nan 8.250 nan 0.000 0.444 87 V N -0.720 119.191 119.914 -0.006 0.000 2.490 87 V HA -0.214 3.905 4.120 -0.001 0.000 0.250 87 V C 1.676 177.790 176.094 0.033 0.000 1.061 87 V CA 1.581 63.898 62.300 0.028 0.000 1.064 87 V CB -0.511 31.323 31.823 0.018 0.000 0.670 87 V HN 0.238 nan 8.190 nan 0.000 0.461 88 E N 1.088 121.297 120.200 0.014 0.000 2.046 88 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 88 E C 2.434 179.054 176.600 0.034 0.000 0.982 88 E CA 1.336 57.746 56.400 0.016 0.000 0.800 88 E CB -0.333 29.367 29.700 0.001 0.000 0.756 88 E HN 0.630 nan 8.360 nan 0.000 0.449 89 S N 0.778 116.503 115.700 0.043 0.000 2.359 89 S HA -0.217 4.252 4.470 -0.001 0.000 0.224 89 S C 2.153 176.843 174.600 0.149 0.000 1.035 89 S CA 1.373 59.636 58.200 0.104 0.000 1.018 89 S CB -0.224 63.047 63.200 0.118 0.000 0.876 89 S HN 0.335 nan 8.310 nan 0.000 0.448 90 A N 2.537 125.467 122.820 0.185 0.000 1.877 90 A HA -0.084 4.235 4.320 -0.001 0.000 0.216 90 A C 2.260 179.860 177.584 0.026 0.000 1.186 90 A CA 1.594 53.674 52.037 0.072 0.000 0.620 90 A CB -0.870 18.176 19.000 0.076 0.000 0.822 90 A HN 0.549 nan 8.150 nan 0.000 0.443 91 R N 0.111 120.631 120.500 0.034 0.000 2.091 91 R HA -0.193 4.146 4.340 -0.001 0.000 0.238 91 R C 1.250 177.556 176.300 0.011 0.000 1.136 91 R CA 2.228 58.340 56.100 0.020 0.000 0.959 91 R CB -0.749 29.564 30.300 0.022 0.000 0.856 91 R HN 0.466 nan 8.270 nan 0.000 0.437 92 D N 0.137 120.546 120.400 0.015 0.000 2.144 92 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 92 D C 1.711 178.008 176.300 -0.004 0.000 0.984 92 D CA 1.519 55.523 54.000 0.006 0.000 0.834 92 D CB -0.207 40.601 40.800 0.012 0.000 0.955 92 D HN 0.376 nan 8.370 nan 0.000 0.465 93 A N 0.306 123.123 122.820 -0.006 0.000 1.929 93 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 93 A C 2.316 179.877 177.584 -0.037 0.000 1.176 93 A CA 0.705 52.726 52.037 -0.026 0.000 0.628 93 A CB -0.616 18.358 19.000 -0.043 0.000 0.816 93 A HN 0.194 nan 8.150 nan 0.000 0.444 94 L N -1.251 119.953 121.223 -0.031 0.000 2.156 94 L HA -0.094 4.245 4.340 -0.001 0.000 0.208 94 L C 2.742 179.601 176.870 -0.018 0.000 1.095 94 L CA 1.540 56.362 54.840 -0.031 0.000 0.770 94 L CB -0.519 41.529 42.059 -0.020 0.000 0.914 94 L HN 0.423 nan 8.230 nan 0.000 0.439 95 T N -0.566 113.980 114.554 -0.014 0.000 2.915 95 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 95 T C 2.027 176.709 174.700 -0.031 0.000 1.071 95 T CA 1.134 63.224 62.100 -0.017 0.000 1.132 95 T CB 0.015 68.876 68.868 -0.013 0.000 0.878 95 T HN 0.253 nan 8.240 nan 0.000 0.479 96 R N -0.029 120.453 120.500 -0.030 0.000 2.115 96 R HA 0.150 4.489 4.340 -0.001 0.000 0.226 96 R C 2.371 178.650 176.300 -0.035 0.000 1.100 96 R CA 1.011 57.090 56.100 -0.035 0.000 0.980 96 R CB -0.271 30.010 30.300 -0.031 0.000 0.875 96 R HN 0.437 nan 8.270 nan 0.000 0.445 97 I N 0.559 121.108 120.570 -0.034 0.000 2.226 97 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 97 I C 0.653 176.769 176.117 -0.002 0.000 1.100 97 I CA 0.952 62.233 61.300 -0.030 0.000 1.374 97 I CB -0.013 37.955 38.000 -0.053 0.000 1.057 97 I HN 0.085 nan 8.210 nan 0.000 0.413 98 N N 0.060 118.763 118.700 0.006 0.000 2.594 98 N HA 0.156 4.896 4.740 -0.001 0.000 0.280 98 N C -2.262 173.238 175.510 -0.016 0.000 1.156 98 N CA -1.514 51.560 53.050 0.040 0.000 0.831 98 N CB 1.601 40.166 38.487 0.130 0.000 1.379 98 N HN -0.166 nan 8.380 nan 0.000 0.536 99 P HA 0.023 nan 4.420 nan 0.000 0.245 99 P C 0.366 177.519 177.300 -0.244 0.000 1.212 99 P CA 0.619 63.594 63.100 -0.209 0.000 0.774 99 P CB 0.286 31.811 31.700 -0.292 0.000 0.999 100 H N 0.056 119.151 119.070 0.042 0.000 2.551 100 H HA 0.180 4.735 4.556 -0.001 0.000 0.266 100 H C 1.408 176.780 175.328 0.073 0.000 0.964 100 H CA 0.125 56.208 56.048 0.060 0.000 1.180 100 H CB 0.320 30.135 29.762 0.088 0.000 1.408 100 H HN 0.312 nan 8.280 nan 0.000 0.563 101 I N -1.331 119.330 120.570 0.153 0.000 2.793 101 I HA 0.657 4.826 4.170 -0.001 0.000 0.313 101 I C -0.106 176.055 176.117 0.073 0.000 0.998 101 I CA -1.331 60.041 61.300 0.119 0.000 1.140 101 I CB 1.678 39.748 38.000 0.116 0.000 1.327 101 I HN -0.183 nan 8.210 nan 0.000 0.491 102 A N 5.836 128.696 122.820 0.067 0.000 2.260 102 A HA 0.760 5.080 4.320 -0.001 0.000 0.314 102 A C -0.553 177.062 177.584 0.053 0.000 1.257 102 A CA -0.532 51.536 52.037 0.052 0.000 0.871 102 A CB 0.145 19.174 19.000 0.048 0.000 1.166 102 A HN 0.670 nan 8.150 nan 0.000 0.522 103 I N 2.311 122.907 120.570 0.044 0.000 2.382 103 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 103 I C -0.257 175.885 176.117 0.043 0.000 1.002 103 I CA -0.136 61.190 61.300 0.044 0.000 1.135 103 I CB 2.289 40.308 38.000 0.033 0.000 1.288 103 I HN 0.504 nan 8.210 nan 0.000 0.448 104 T N 7.380 121.966 114.554 0.054 0.000 2.821 104 T HA 0.371 4.720 4.350 -0.001 0.000 0.307 104 T C -2.580 172.150 174.700 0.050 0.000 1.034 104 T CA -1.411 60.721 62.100 0.054 0.000 0.953 104 T CB 0.968 69.877 68.868 0.069 0.000 0.968 104 T HN 0.269 nan 8.240 nan 0.000 0.462 105 P HA 0.414 nan 4.420 nan 0.000 0.286 105 P C -0.927 176.395 177.300 0.037 0.000 1.269 105 P CA -0.547 62.574 63.100 0.035 0.000 0.787 105 P CB 1.060 32.776 31.700 0.028 0.000 0.920 106 V N 4.009 123.946 119.914 0.039 0.000 2.349 106 V HA 0.250 4.370 4.120 -0.001 0.000 0.284 106 V C 0.310 176.431 176.094 0.045 0.000 1.014 106 V CA -0.480 61.846 62.300 0.043 0.000 0.826 106 V CB 0.956 32.808 31.823 0.049 0.000 1.009 106 V HN 0.468 nan 8.190 nan 0.000 0.431 107 N N 4.245 122.971 118.700 0.043 0.000 2.767 107 N HA 0.654 5.394 4.740 -0.001 0.000 0.238 107 N C -0.416 175.138 175.510 0.073 0.000 1.083 107 N CA 0.256 53.335 53.050 0.049 0.000 0.964 107 N CB 0.847 39.352 38.487 0.031 0.000 1.252 107 N HN 0.887 nan 8.380 nan 0.000 0.512 108 A N 1.660 124.540 122.820 0.100 0.000 2.601 108 A HA 0.574 4.894 4.320 -0.001 0.000 0.291 108 A C -2.042 175.617 177.584 0.126 0.000 1.075 108 A CA -0.709 51.387 52.037 0.099 0.000 0.671 108 A CB 0.945 19.982 19.000 0.062 0.000 1.277 108 A HN 0.405 nan 8.150 nan 0.000 0.417 109 L N 1.423 122.690 121.223 0.073 0.000 2.294 109 L HA 0.653 4.993 4.340 -0.001 0.000 0.283 109 L C -1.114 175.758 176.870 0.003 0.000 1.015 109 L CA -0.227 54.623 54.840 0.016 0.000 0.831 109 L CB 0.509 42.500 42.059 -0.113 0.000 1.217 109 L HN 0.614 nan 8.230 nan 0.000 0.420 110 L N 3.560 124.791 121.223 0.014 0.000 2.357 110 L HA 0.451 4.791 4.340 -0.001 0.000 0.273 110 L C -0.074 176.795 176.870 -0.001 0.000 1.080 110 L CA -0.948 53.898 54.840 0.011 0.000 0.803 110 L CB 1.390 43.463 42.059 0.023 0.000 1.174 110 L HN 0.641 nan 8.230 nan 0.000 0.443 111 D N -0.530 119.870 120.400 -0.001 0.000 2.451 111 D HA 0.046 4.685 4.640 -0.001 0.000 0.259 111 D C 0.360 176.661 176.300 0.001 0.000 1.201 111 D CA -0.517 53.480 54.000 -0.005 0.000 1.028 111 D CB 0.672 41.468 40.800 -0.006 0.000 1.095 111 D HN 0.363 nan 8.370 nan 0.000 0.539 112 D N -0.371 120.029 120.400 0.000 0.000 2.144 112 D HA -0.132 4.507 4.640 -0.001 0.000 0.199 112 D C 1.888 178.192 176.300 0.007 0.000 0.984 112 D CA 1.790 55.793 54.000 0.004 0.000 0.834 112 D CB -0.364 40.438 40.800 0.002 0.000 0.955 112 D HN 0.552 nan 8.370 nan 0.000 0.465 113 A N 1.081 123.905 122.820 0.006 0.000 1.930 113 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 113 A C 2.090 179.681 177.584 0.012 0.000 1.175 113 A CA 1.272 53.313 52.037 0.008 0.000 0.627 113 A CB -0.409 18.594 19.000 0.006 0.000 0.815 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 E N -0.249 119.959 120.200 0.013 0.000 2.106 114 E HA -0.077 4.272 4.350 -0.001 0.000 0.192 114 E C 1.909 178.525 176.600 0.026 0.000 0.984 114 E CA 0.849 57.261 56.400 0.020 0.000 0.806 114 E CB -0.225 29.486 29.700 0.019 0.000 0.750 114 E HN 0.584 nan 8.360 nan 0.000 0.458 115 L N 0.555 121.791 121.223 0.022 0.000 2.083 115 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 115 L C 2.517 179.404 176.870 0.028 0.000 1.083 115 L CA 0.857 55.712 54.840 0.025 0.000 0.752 115 L CB -0.366 41.703 42.059 0.017 0.000 0.899 115 L HN 0.169 nan 8.230 nan 0.000 0.433 116 A N -0.102 122.730 122.820 0.020 0.000 1.908 116 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 116 A C 2.488 180.087 177.584 0.025 0.000 1.181 116 A CA 1.841 53.888 52.037 0.017 0.000 0.627 116 A CB -0.648 18.357 19.000 0.009 0.000 0.818 116 A HN 0.433 nan 8.150 nan 0.000 0.445 117 A N -0.797 122.039 122.820 0.028 0.000 1.873 117 A HA 0.041 4.360 4.320 -0.001 0.000 0.215 117 A C 2.127 179.745 177.584 0.056 0.000 1.186 117 A CA 1.636 53.691 52.037 0.031 0.000 0.616 117 A CB -0.610 18.406 19.000 0.026 0.000 0.823 117 A HN 0.548 nan 8.150 nan 0.000 0.442 118 L N 0.143 121.411 121.223 0.075 0.000 2.017 118 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 118 L C 2.301 179.303 176.870 0.220 0.000 1.073 118 L CA 1.677 56.601 54.840 0.139 0.000 0.745 118 L CB -0.484 41.641 42.059 0.110 0.000 0.894 118 L HN 0.453 nan 8.230 nan 0.000 0.432 119 I N -0.489 120.161 120.570 0.133 0.000 2.118 119 I HA -0.364 3.805 4.170 -0.001 0.000 0.241 119 I C 2.549 178.747 176.117 0.135 0.000 1.070 119 I CA 1.442 62.819 61.300 0.129 0.000 1.327 119 I CB -0.740 37.293 38.000 0.055 0.000 1.034 119 I HN 0.342 nan 8.210 nan 0.000 0.405 120 A N 0.196 123.060 122.820 0.074 0.000 2.024 120 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 120 A C 2.056 179.656 177.584 0.026 0.000 1.164 120 A CA 1.675 53.735 52.037 0.039 0.000 0.643 120 A CB -0.625 18.383 19.000 0.014 0.000 0.806 120 A HN 0.518 nan 8.150 nan 0.000 0.451 121 E N -1.213 119.001 120.200 0.024 0.000 2.511 121 E HA 0.025 4.374 4.350 -0.001 0.000 0.196 121 E C -0.294 176.132 176.600 -0.290 0.000 1.066 121 E CA 0.058 56.392 56.400 -0.110 0.000 0.871 121 E CB 0.016 29.631 29.700 -0.143 0.000 0.863 121 E HN 0.799 nan 8.360 nan 0.000 0.520 122 H N -1.092 117.990 119.070 0.020 0.000 2.710 122 H HA 0.171 4.727 4.556 -0.001 0.000 0.361 122 H C 0.330 175.675 175.328 0.029 0.000 1.175 122 H CA -0.728 55.336 56.048 0.026 0.000 1.206 122 H CB 1.337 31.119 29.762 0.033 0.000 1.750 122 H HN -0.124 nan 8.280 nan 0.000 0.553 123 D N 0.349 120.842 120.400 0.154 0.000 2.249 123 D HA 0.045 4.684 4.640 -0.001 0.000 0.205 123 D C -0.020 176.351 176.300 0.118 0.000 0.962 123 D CA 0.863 54.926 54.000 0.105 0.000 0.860 123 D CB 0.924 41.770 40.800 0.078 0.000 0.955 123 D HN 0.162 nan 8.370 nan 0.000 0.505 124 L N 0.091 121.399 121.223 0.142 0.000 2.612 124 L HA 0.299 4.638 4.340 -0.001 0.000 0.256 124 L C -1.944 174.983 176.870 0.094 0.000 0.949 124 L CA -0.581 54.330 54.840 0.118 0.000 0.867 124 L CB 2.437 44.554 42.059 0.098 0.000 1.417 124 L HN -0.378 nan 8.230 nan 0.000 0.414 125 V N 4.252 124.217 119.914 0.085 0.000 2.604 125 V HA 0.515 4.635 4.120 -0.001 0.000 0.305 125 V C -0.685 175.442 176.094 0.055 0.000 1.043 125 V CA -0.556 61.768 62.300 0.039 0.000 0.888 125 V CB 1.786 33.638 31.823 0.047 0.000 0.995 125 V HN 0.484 nan 8.190 nan 0.000 0.429 126 L N 3.680 124.918 121.223 0.026 0.000 2.282 126 L HA 0.465 4.804 4.340 -0.001 0.000 0.288 126 L C -0.054 176.833 176.870 0.029 0.000 1.033 126 L CA -0.040 54.821 54.840 0.036 0.000 0.807 126 L CB 1.312 43.389 42.059 0.030 0.000 1.209 126 L HN 0.711 nan 8.230 nan 0.000 0.423 127 D N 2.535 122.958 120.400 0.039 0.000 2.393 127 D HA 0.153 4.792 4.640 -0.001 0.000 0.232 127 D C -0.375 175.939 176.300 0.023 0.000 1.192 127 D CA -0.185 53.828 54.000 0.020 0.000 0.882 127 D CB 0.506 41.306 40.800 -0.000 0.000 1.038 127 D HN 0.472 nan 8.370 nan 0.000 0.499 128 C N 4.025 123.340 119.300 0.026 0.000 2.660 128 C HA 0.310 4.770 4.460 -0.001 0.000 0.265 128 C C 0.785 175.798 174.990 0.037 0.000 1.573 128 C CA -0.418 58.620 59.018 0.033 0.000 1.751 128 C CB -1.609 26.150 27.740 0.032 0.000 3.033 128 C HN 0.713 nan 8.230 nan 0.000 0.511 129 T N -2.246 112.329 114.554 0.035 0.000 2.862 129 T HA 0.368 4.717 4.350 -0.001 0.000 0.276 129 T C 0.582 175.315 174.700 0.055 0.000 0.974 129 T CA -0.029 62.102 62.100 0.051 0.000 0.966 129 T CB 1.163 70.059 68.868 0.047 0.000 1.072 129 T HN 0.354 nan 8.240 nan 0.000 0.538 130 D N -1.091 119.352 120.400 0.073 0.000 2.369 130 D HA 0.129 4.768 4.640 -0.001 0.000 0.211 130 D C -0.012 176.333 176.300 0.074 0.000 1.077 130 D CA -0.512 53.531 54.000 0.070 0.000 0.842 130 D CB -0.612 40.233 40.800 0.075 0.000 0.947 130 D HN 0.765 nan 8.370 nan 0.000 0.509 131 N N -2.150 116.595 118.700 0.075 0.000 2.396 131 N HA 0.172 4.911 4.740 -0.001 0.000 0.275 131 N C -0.066 175.497 175.510 0.088 0.000 1.218 131 N CA -1.006 52.094 53.050 0.084 0.000 0.812 131 N CB 1.925 40.457 38.487 0.074 0.000 1.592 131 N HN -0.232 nan 8.380 nan 0.000 0.480 132 V N 0.544 120.537 119.914 0.131 0.000 2.594 132 V HA -0.141 3.978 4.120 -0.001 0.000 0.253 132 V C 2.061 178.222 176.094 0.112 0.000 1.069 132 V CA 2.428 64.834 62.300 0.178 0.000 1.082 132 V CB -1.035 30.944 31.823 0.260 0.000 0.680 132 V HN 0.878 nan 8.190 nan 0.000 0.469 133 A N -0.673 122.190 122.820 0.072 0.000 1.898 133 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 133 A C 2.293 179.893 177.584 0.026 0.000 1.181 133 A CA 2.047 54.108 52.037 0.040 0.000 0.620 133 A CB -0.612 18.400 19.000 0.020 0.000 0.819 133 A HN 0.410 nan 8.150 nan 0.000 0.442 134 V N 0.098 120.026 119.914 0.023 0.000 2.379 134 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 134 V C 2.581 178.672 176.094 -0.004 0.000 1.044 134 V CA 2.056 64.364 62.300 0.013 0.000 1.036 134 V CB -0.887 30.953 31.823 0.027 0.000 0.664 134 V HN 0.514 nan 8.190 nan 0.000 0.453 135 R N 0.493 120.979 120.500 -0.024 0.000 2.091 135 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 135 R C 2.246 178.488 176.300 -0.095 0.000 1.136 135 R CA 1.752 57.774 56.100 -0.129 0.000 0.959 135 R CB -0.506 29.628 30.300 -0.276 0.000 0.856 135 R HN 0.499 nan 8.270 nan 0.000 0.437 136 N N 0.815 119.531 118.700 0.027 0.000 2.166 136 N HA -0.159 4.580 4.740 -0.001 0.000 0.186 136 N C 1.765 177.291 175.510 0.026 0.000 1.019 136 N CA 1.114 54.212 53.050 0.078 0.000 0.856 136 N CB -0.178 38.356 38.487 0.079 0.000 0.993 136 N HN 0.340 nan 8.380 nan 0.000 0.426 137 Q N 0.432 120.239 119.800 0.011 0.000 2.045 137 Q HA -0.097 4.243 4.340 -0.001 0.000 0.206 137 Q C 2.182 178.185 176.000 0.006 0.000 0.991 137 Q CA 1.133 56.939 55.803 0.005 0.000 0.851 137 Q CB -0.169 28.571 28.738 0.003 0.000 0.911 137 Q HN 0.369 nan 8.270 nan 0.000 0.418 138 L N 0.700 121.924 121.223 0.001 0.000 2.046 138 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 138 L C 2.436 179.322 176.870 0.026 0.000 1.077 138 L CA 1.058 55.903 54.840 0.009 0.000 0.747 138 L CB -0.742 41.319 42.059 0.003 0.000 0.896 138 L HN 0.402 nan 8.230 nan 0.000 0.432 139 N N 0.567 119.281 118.700 0.024 0.000 2.104 139 N HA -0.215 4.525 4.740 -0.001 0.000 0.190 139 N C 1.877 177.412 175.510 0.041 0.000 1.024 139 N CA 1.518 54.610 53.050 0.070 0.000 0.853 139 N CB 0.128 38.648 38.487 0.056 0.000 1.008 139 N HN 0.324 nan 8.380 nan 0.000 0.424 140 A N 0.531 123.363 122.820 0.020 0.000 1.877 140 A HA -0.017 4.303 4.320 -0.001 0.000 0.216 140 A C 2.354 179.964 177.584 0.042 0.000 1.186 140 A CA 1.921 53.973 52.037 0.025 0.000 0.620 140 A CB -1.330 17.674 19.000 0.006 0.000 0.822 140 A HN 0.498 nan 8.150 nan 0.000 0.443 141 G N -1.117 107.688 108.800 0.009 0.000 2.402 141 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.216 141 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.216 141 G C 1.571 176.432 174.900 -0.066 0.000 1.162 141 G CA 1.267 46.361 45.100 -0.010 0.000 0.777 141 G HN 0.521 nan 8.290 nan 0.000 0.539 142 C N -0.118 119.121 119.300 -0.101 0.000 2.429 142 C HA 0.032 4.491 4.460 -0.001 0.000 0.277 142 C C 2.421 177.010 174.990 -0.668 0.000 1.262 142 C CA 0.646 59.526 59.018 -0.230 0.000 1.733 142 C CB -1.174 26.540 27.740 -0.044 0.000 2.010 142 C HN 0.486 nan 8.230 nan 0.000 0.483 143 F N 2.490 121.906 119.950 -0.891 0.000 2.134 143 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 143 F C 2.286 177.858 175.800 -0.380 0.000 1.097 143 F CA 1.609 59.085 58.000 -0.873 0.000 1.264 143 F CB -0.482 38.293 39.000 -0.375 0.000 1.001 143 F HN 0.141 nan 8.300 nan 0.000 0.479 144 A N 0.175 122.846 122.820 -0.248 0.000 1.930 144 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 144 A C 2.212 179.632 177.584 -0.273 0.000 1.175 144 A CA 1.389 53.275 52.037 -0.252 0.000 0.627 144 A CB -1.371 17.606 19.000 -0.038 0.000 0.815 144 A HN 0.485 nan 8.150 nan 0.000 0.443 145 A N -1.539 121.152 122.820 -0.215 0.000 2.275 145 A HA 0.297 4.617 4.320 -0.001 0.000 0.212 145 A C 0.686 178.186 177.584 -0.139 0.000 1.201 145 A CA 0.459 52.410 52.037 -0.143 0.000 0.843 145 A CB -0.074 18.881 19.000 -0.075 0.000 0.873 145 A HN 0.278 nan 8.150 nan 0.000 0.492 146 K N -0.684 119.582 120.400 -0.223 0.000 3.148 146 K HA -0.128 4.191 4.320 -0.001 0.000 0.267 146 K C -0.628 175.988 176.600 0.027 0.000 0.996 146 K CA 0.672 56.895 56.287 -0.107 0.000 0.737 146 K CB -2.699 29.762 32.500 -0.064 0.000 1.308 146 K HN 0.277 nan 8.250 nan 0.000 0.470 147 V N 1.499 121.429 119.914 0.026 0.000 2.357 147 V HA 0.234 4.353 4.120 -0.001 0.000 0.284 147 V C -1.855 174.390 176.094 0.252 0.000 1.018 147 V CA -1.921 60.447 62.300 0.113 0.000 0.841 147 V CB 1.753 33.622 31.823 0.076 0.000 0.991 147 V HN 0.066 nan 8.190 nan 0.000 0.437 148 P HA 0.093 nan 4.420 nan 0.000 0.266 148 P C -0.813 176.657 177.300 0.283 0.000 1.195 148 P CA -0.121 63.159 63.100 0.301 0.000 0.768 148 P CB 0.513 32.313 31.700 0.167 0.000 0.838 149 L N 4.926 126.357 121.223 0.346 0.000 2.319 149 L HA 0.374 4.713 4.340 -0.001 0.000 0.281 149 L C -1.076 175.923 176.870 0.215 0.000 1.005 149 L CA -0.490 54.532 54.840 0.303 0.000 0.828 149 L CB 1.622 43.946 42.059 0.441 0.000 1.227 149 L HN 0.024 nan 8.230 nan 0.000 0.415 150 V N 4.224 124.216 119.914 0.130 0.000 2.333 150 V HA 0.464 4.584 4.120 -0.001 0.000 0.274 150 V C 0.239 176.380 176.094 0.079 0.000 1.028 150 V CA -0.275 62.064 62.300 0.066 0.000 0.851 150 V CB 1.048 32.896 31.823 0.042 0.000 1.000 150 V HN 0.832 nan 8.190 nan 0.000 0.456 151 S N 3.862 119.612 115.700 0.084 0.000 2.456 151 S HA 0.795 5.265 4.470 -0.001 0.000 0.316 151 S C 0.125 174.769 174.600 0.075 0.000 1.089 151 S CA -0.247 58.017 58.200 0.105 0.000 1.101 151 S CB 1.025 64.371 63.200 0.243 0.000 0.995 151 S HN 0.978 nan 8.310 nan 0.000 0.468 152 G N 2.233 111.071 108.800 0.063 0.000 2.482 152 G HA2 0.804 4.763 3.960 -0.001 0.000 0.317 152 G HA3 0.804 4.763 3.960 -0.001 0.000 0.317 152 G C -1.198 173.742 174.900 0.068 0.000 1.241 152 G CA -0.551 44.588 45.100 0.065 0.000 0.967 152 G HN 1.022 nan 8.290 nan 0.000 0.482 153 A N -0.246 122.620 122.820 0.077 0.000 2.549 153 A HA 1.001 5.320 4.320 -0.001 0.000 0.297 153 A C -0.575 177.046 177.584 0.061 0.000 1.061 153 A CA -0.105 51.973 52.037 0.069 0.000 0.690 153 A CB 1.775 20.825 19.000 0.083 0.000 1.287 153 A HN 2.305 nan 8.150 nan 0.000 0.402 154 A N 0.690 123.539 122.820 0.048 0.000 2.547 154 A HA 0.858 5.177 4.320 -0.001 0.000 0.297 154 A C -1.431 176.164 177.584 0.018 0.000 1.056 154 A CA -0.275 51.783 52.037 0.037 0.000 0.688 154 A CB 1.176 20.207 19.000 0.052 0.000 1.282 154 A HN 1.968 nan 8.150 nan 0.000 0.400 155 I N 0.699 121.267 120.570 -0.004 0.000 2.908 155 I HA 0.602 4.771 4.170 -0.001 0.000 0.300 155 I C 0.623 176.720 176.117 -0.034 0.000 1.385 155 I CA -0.038 61.254 61.300 -0.013 0.000 1.004 155 I CB 1.805 39.795 38.000 -0.017 0.000 1.309 155 I HN 1.050 nan 8.210 nan 0.000 0.449 156 R N 3.092 123.573 120.500 -0.031 0.000 3.896 156 R HA -0.237 4.102 4.340 -0.001 0.000 0.391 156 R C 0.037 176.298 176.300 -0.065 0.000 0.244 156 R CA 2.192 58.264 56.100 -0.045 0.000 1.261 156 R CB -1.069 29.199 30.300 -0.053 0.000 0.966 156 R HN 0.591 nan 8.270 nan 0.000 0.576 157 M N 1.189 120.727 119.600 -0.104 0.000 2.809 157 M HA 0.271 4.751 4.480 -0.001 0.000 0.388 157 M C -0.744 175.404 176.300 -0.254 0.000 1.248 157 M CA 0.293 55.493 55.300 -0.167 0.000 0.885 157 M CB 0.680 33.182 32.600 -0.164 0.000 1.386 157 M HN 0.347 nan 8.290 nan 0.000 0.509 158 E N -0.049 120.044 120.200 -0.179 0.000 2.275 158 E HA 0.666 5.015 4.350 -0.001 0.000 0.270 158 E C -0.934 175.619 176.600 -0.079 0.000 0.882 158 E CA -0.360 55.932 56.400 -0.181 0.000 0.758 158 E CB 2.550 32.173 29.700 -0.128 0.000 1.195 158 E HN 0.367 nan 8.360 nan 0.000 0.419 159 G N 2.593 111.377 108.800 -0.027 0.000 2.533 159 G HA2 0.552 4.511 3.960 -0.001 0.000 0.304 159 G HA3 0.552 4.511 3.960 -0.001 0.000 0.304 159 G C -1.243 173.714 174.900 0.095 0.000 1.263 159 G CA -0.392 44.757 45.100 0.081 0.000 0.964 159 G HN 0.463 nan 8.290 nan 0.000 0.479 160 Q N -0.619 119.238 119.800 0.096 0.000 2.379 160 Q HA 0.589 4.928 4.340 -0.001 0.000 0.278 160 Q C -1.541 174.516 176.000 0.096 0.000 1.068 160 Q CA -0.665 55.197 55.803 0.098 0.000 0.816 160 Q CB 3.403 32.196 28.738 0.090 0.000 1.387 160 Q HN 0.569 nan 8.270 nan 0.000 0.413 161 I N 0.272 120.890 120.570 0.080 0.000 2.686 161 I HA 0.645 4.814 4.170 -0.001 0.000 0.295 161 I C -1.515 174.598 176.117 -0.008 0.000 1.114 161 I CA -0.148 61.178 61.300 0.043 0.000 1.038 161 I CB 2.404 40.422 38.000 0.029 0.000 1.238 161 I HN 0.572 nan 8.210 nan 0.000 0.420 162 T N 5.428 119.937 114.554 -0.075 0.000 2.923 162 T HA 0.467 4.817 4.350 -0.001 0.000 0.311 162 T C -1.342 173.108 174.700 -0.416 0.000 1.183 162 T CA -0.439 61.499 62.100 -0.269 0.000 1.020 162 T CB 2.098 70.718 68.868 -0.414 0.000 1.165 162 T HN 0.259 nan 8.240 nan 0.000 0.482 163 V N 2.855 122.486 119.914 -0.472 0.000 2.417 163 V HA 0.537 4.656 4.120 -0.001 0.000 0.291 163 V C -1.044 174.682 176.094 -0.613 0.000 1.024 163 V CA -0.767 61.303 62.300 -0.384 0.000 0.861 163 V CB 0.847 32.560 31.823 -0.184 0.000 0.985 163 V HN 0.811 nan 8.190 nan 0.000 0.436 164 F N 2.858 122.738 119.950 -0.117 0.000 2.361 164 F HA 0.350 4.877 4.527 -0.001 0.000 0.364 164 F C 1.447 176.972 175.800 -0.457 0.000 1.120 164 F CA -0.517 57.258 58.000 -0.376 0.000 1.102 164 F CB 1.721 40.413 39.000 -0.515 0.000 1.183 164 F HN 0.610 nan 8.300 nan 0.000 0.476 165 T N -1.621 112.806 114.554 -0.213 0.000 3.060 165 T HA 0.036 4.386 4.350 -0.001 0.000 0.249 165 T C 0.423 175.163 174.700 0.067 0.000 1.079 165 T CA 0.070 62.148 62.100 -0.035 0.000 1.013 165 T CB -0.671 68.203 68.868 0.010 0.000 0.975 165 T HN 0.591 nan 8.240 nan 0.000 0.518 166 Y N 1.182 121.589 120.300 0.178 0.000 3.929 166 Y HA -0.197 4.353 4.550 -0.001 0.000 0.225 166 Y C 0.506 176.460 175.900 0.089 0.000 1.200 166 Y CA -0.164 58.029 58.100 0.154 0.000 1.791 166 Y CB -2.480 36.045 38.460 0.108 0.000 1.561 166 Y HN 0.333 nan 8.280 nan 0.000 0.657 167 Q N 1.242 121.127 119.800 0.140 0.000 2.417 167 Q HA 0.109 4.448 4.340 -0.001 0.000 0.241 167 Q C 0.323 176.389 176.000 0.109 0.000 1.008 167 Q CA -0.154 55.710 55.803 0.101 0.000 0.901 167 Q CB 0.527 29.303 28.738 0.064 0.000 1.259 167 Q HN 0.233 nan 8.270 nan 0.000 0.489 168 D N 0.292 120.743 120.400 0.085 0.000 2.525 168 D HA 0.107 4.747 4.640 -0.001 0.000 0.235 168 D C 1.080 177.427 176.300 0.079 0.000 1.137 168 D CA 1.384 55.435 54.000 0.085 0.000 0.868 168 D CB 0.483 41.318 40.800 0.059 0.000 1.180 168 D HN 0.771 nan 8.370 nan 0.000 0.465 169 G N 2.284 111.136 108.800 0.087 0.000 2.179 169 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 169 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 169 G C 0.345 175.288 174.900 0.073 0.000 0.977 169 G CA 0.684 45.827 45.100 0.070 0.000 0.641 169 G HN 0.652 nan 8.290 nan 0.000 0.533 170 E N 1.791 122.046 120.200 0.091 0.000 2.242 170 E HA 0.580 4.929 4.350 -0.001 0.000 0.275 170 E C -2.055 174.615 176.600 0.116 0.000 1.002 170 E CA -2.211 54.240 56.400 0.086 0.000 0.841 170 E CB 1.802 31.543 29.700 0.069 0.000 1.109 170 E HN 0.181 nan 8.360 nan 0.000 0.394 171 P HA 0.020 nan 4.420 nan 0.000 0.272 171 P C -0.152 177.264 177.300 0.194 0.000 1.230 171 P CA -0.501 62.681 63.100 0.138 0.000 0.788 171 P CB 0.602 32.393 31.700 0.152 0.000 0.949 172 C N 0.471 119.817 119.300 0.077 0.000 2.656 172 C HA 0.413 4.873 4.460 -0.001 0.000 0.404 172 C C 1.816 176.541 174.990 -0.443 0.000 1.423 172 C CA -0.592 58.349 59.018 -0.128 0.000 1.784 172 C CB -0.331 27.427 27.740 0.030 0.000 2.093 172 C HN 0.626 nan 8.230 nan 0.000 0.492 173 Y N 1.045 120.764 120.300 -0.969 0.000 2.224 173 Y HA -0.026 4.523 4.550 -0.001 0.000 0.289 173 Y C 2.688 178.438 175.900 -0.250 0.000 1.146 173 Y CA 2.398 60.094 58.100 -0.673 0.000 1.182 173 Y CB -0.472 37.669 38.460 -0.532 0.000 0.983 173 Y HN 0.790 nan 8.280 nan 0.000 0.524 174 R N -0.110 120.222 120.500 -0.280 0.000 2.152 174 R HA -0.131 4.209 4.340 -0.001 0.000 0.232 174 R C 2.122 178.252 176.300 -0.283 0.000 1.117 174 R CA 1.648 57.569 56.100 -0.299 0.000 0.981 174 R CB -1.368 28.811 30.300 -0.203 0.000 0.870 174 R HN 0.487 nan 8.270 nan 0.000 0.451 175 C N -0.249 118.927 119.300 -0.205 0.000 2.419 175 C HA -0.015 4.445 4.460 -0.001 0.000 0.281 175 C C 2.344 177.251 174.990 -0.138 0.000 1.336 175 C CA 0.513 59.452 59.018 -0.131 0.000 1.770 175 C CB -1.079 26.633 27.740 -0.047 0.000 1.929 175 C HN 0.529 nan 8.230 nan 0.000 0.509 176 L N 0.206 121.304 121.223 -0.209 0.000 2.200 176 L HA 0.128 4.468 4.340 -0.001 0.000 0.200 176 L C 2.489 179.149 176.870 -0.349 0.000 1.072 176 L CA 1.887 56.623 54.840 -0.174 0.000 0.787 176 L CB -1.047 40.967 42.059 -0.074 0.000 0.957 176 L HN 0.135 nan 8.230 nan 0.000 0.459 177 S N -0.140 115.126 115.700 -0.724 0.000 2.442 177 S HA -0.175 4.294 4.470 -0.001 0.000 0.236 177 S C 1.957 175.991 174.600 -0.944 0.000 1.007 177 S CA 1.272 58.816 58.200 -1.094 0.000 0.965 177 S CB -0.403 62.298 63.200 -0.832 0.000 0.773 177 S HN 0.652 nan 8.310 nan 0.000 0.504 178 R N 1.019 121.207 120.500 -0.520 0.000 2.316 178 R HA 0.178 4.518 4.340 -0.001 0.000 0.202 178 R C 1.349 177.487 176.300 -0.271 0.000 1.029 178 R CA 0.927 56.825 56.100 -0.336 0.000 1.018 178 R CB -0.909 29.264 30.300 -0.212 0.000 0.888 178 R HN 0.387 nan 8.270 nan 0.000 0.471 179 L N 0.422 121.480 121.223 -0.275 0.000 2.611 179 L HA 0.355 4.694 4.340 -0.001 0.000 0.229 179 L C -0.325 176.613 176.870 0.113 0.000 1.137 179 L CA -0.321 54.499 54.840 -0.035 0.000 0.901 179 L CB -0.266 41.841 42.059 0.079 0.000 1.098 179 L HN 0.242 nan 8.230 nan 0.000 0.456 180 F N -3.234 116.691 119.950 -0.043 0.000 3.052 180 F HA 0.806 5.332 4.527 -0.001 0.000 0.323 180 F C -0.071 175.718 175.800 -0.018 0.000 1.178 180 F CA -1.092 56.894 58.000 -0.024 0.000 0.892 180 F CB 0.398 39.388 39.000 -0.015 0.000 1.416 180 F HN -0.265 nan 8.300 nan 0.000 0.488 190 A N 0.661 123.485 122.820 0.005 0.000 2.282 190 A HA 0.797 5.116 4.320 -0.001 0.000 0.319 190 A C 1.012 178.596 177.584 -0.001 0.000 1.121 190 A CA 0.246 52.282 52.037 -0.001 0.000 0.836 190 A CB 0.885 19.882 19.000 -0.006 0.000 1.146 190 A HN 1.414 nan 8.150 nan 0.000 0.494 191 G N -1.236 107.560 108.800 -0.005 0.000 2.621 191 G HA2 0.506 4.465 3.960 -0.001 0.000 0.271 191 G HA3 0.506 4.465 3.960 -0.001 0.000 0.271 191 G C -0.657 174.240 174.900 -0.006 0.000 1.236 191 G CA 0.138 45.235 45.100 -0.005 0.000 0.958 191 G HN 1.659 nan 8.290 nan 0.000 0.512 192 V N 0.425 120.337 119.914 -0.002 0.000 2.852 192 V HA 0.521 4.640 4.120 -0.001 0.000 0.300 192 V C -0.941 175.154 176.094 0.002 0.000 1.205 192 V CA -0.927 61.371 62.300 -0.002 0.000 0.940 192 V CB 2.029 33.857 31.823 0.008 0.000 1.047 192 V HN 0.890 nan 8.190 nan 0.000 0.429 193 M N 6.595 126.194 119.600 -0.002 0.000 2.162 193 M HA 0.614 5.093 4.480 -0.001 0.000 0.356 193 M C 1.159 177.473 176.300 0.023 0.000 1.303 193 M CA 1.079 56.382 55.300 0.005 0.000 1.116 193 M CB 1.013 33.610 32.600 -0.005 0.000 1.632 193 M HN 0.994 nan 8.290 nan 0.000 0.469 194 A N 7.421 130.256 122.820 0.025 0.000 1.884 194 A HA -0.099 4.221 4.320 -0.001 0.000 0.219 194 A C -0.713 176.898 177.584 0.046 0.000 1.197 194 A CA 1.950 54.006 52.037 0.032 0.000 0.637 194 A CB -2.354 16.662 19.000 0.027 0.000 0.827 194 A HN 0.847 nan 8.150 nan 0.000 0.450 195 P HA -0.087 nan 4.420 nan 0.000 0.225 195 P C 1.452 178.816 177.300 0.106 0.000 1.148 195 P CA 0.696 63.840 63.100 0.073 0.000 0.779 195 P CB -0.171 31.573 31.700 0.073 0.000 0.780 196 L N -0.252 121.040 121.223 0.115 0.000 2.042 196 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 196 L C 2.142 179.092 176.870 0.133 0.000 1.076 196 L CA 1.800 56.739 54.840 0.165 0.000 0.749 196 L CB -1.390 40.724 42.059 0.092 0.000 0.893 196 L HN -0.178 nan 8.230 nan 0.000 0.432 197 I N 0.057 120.679 120.570 0.087 0.000 2.286 197 I HA -0.158 4.011 4.170 -0.001 0.000 0.248 197 I C 2.455 178.616 176.117 0.074 0.000 1.115 197 I CA 1.417 62.760 61.300 0.072 0.000 1.392 197 I CB -1.424 36.606 38.000 0.051 0.000 1.065 197 I HN 0.341 nan 8.210 nan 0.000 0.418 198 G N -0.452 108.394 108.800 0.076 0.000 2.404 198 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.215 198 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.215 198 G C 1.784 176.719 174.900 0.058 0.000 1.174 198 G CA 1.019 46.167 45.100 0.081 0.000 0.780 198 G HN 0.286 nan 8.290 nan 0.000 0.537 199 V N 1.550 121.493 119.914 0.049 0.000 2.261 199 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 199 V C 2.797 178.896 176.094 0.009 0.000 1.047 199 V CA 1.336 63.630 62.300 -0.010 0.000 1.015 199 V CB -0.371 31.407 31.823 -0.074 0.000 0.642 199 V HN 0.257 nan 8.190 nan 0.000 0.446 200 I N 1.022 121.631 120.570 0.065 0.000 2.202 200 I HA -0.110 4.059 4.170 -0.001 0.000 0.242 200 I C 2.687 178.835 176.117 0.051 0.000 1.091 200 I CA 1.946 63.287 61.300 0.070 0.000 1.368 200 I CB -2.041 36.018 38.000 0.098 0.000 1.058 200 I HN 0.386 nan 8.210 nan 0.000 0.410 201 G N 0.417 109.253 108.800 0.060 0.000 2.440 201 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 201 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 201 G C 1.815 176.756 174.900 0.068 0.000 1.154 201 G CA 1.098 46.237 45.100 0.066 0.000 0.767 201 G HN 0.406 nan 8.290 nan 0.000 0.552 202 S N 0.463 116.193 115.700 0.050 0.000 2.368 202 S HA 0.002 4.471 4.470 -0.001 0.000 0.224 202 S C 2.299 176.868 174.600 -0.052 0.000 1.029 202 S CA 0.770 58.959 58.200 -0.019 0.000 0.988 202 S CB -0.237 62.882 63.200 -0.136 0.000 0.838 202 S HN 0.312 nan 8.310 nan 0.000 0.462 203 L N 1.401 122.600 121.223 -0.040 0.000 2.042 203 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 203 L C 2.776 179.636 176.870 -0.016 0.000 1.076 203 L CA 1.290 56.105 54.840 -0.041 0.000 0.749 203 L CB -0.587 41.457 42.059 -0.025 0.000 0.893 203 L HN 0.369 nan 8.230 nan 0.000 0.432 204 Q N -0.386 119.419 119.800 0.009 0.000 2.050 204 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 204 Q C 2.470 178.485 176.000 0.025 0.000 0.980 204 Q CA 1.679 57.495 55.803 0.021 0.000 0.840 204 Q CB -0.321 28.438 28.738 0.036 0.000 0.898 204 Q HN 0.581 nan 8.270 nan 0.000 0.424 205 A N 0.886 123.728 122.820 0.036 0.000 1.883 205 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 205 A C 2.079 179.674 177.584 0.020 0.000 1.186 205 A CA 1.809 53.875 52.037 0.048 0.000 0.624 205 A CB -0.571 18.489 19.000 0.100 0.000 0.822 205 A HN 0.377 nan 8.150 nan 0.000 0.444 206 M N -0.306 119.284 119.600 -0.016 0.000 2.065 206 M HA -0.158 4.321 4.480 -0.001 0.000 0.259 206 M C 1.746 178.043 176.300 -0.005 0.000 1.069 206 M CA 2.061 57.342 55.300 -0.031 0.000 1.110 206 M CB -0.477 32.081 32.600 -0.069 0.000 1.328 206 M HN 0.385 nan 8.290 nan 0.000 0.405 207 E N 0.089 120.284 120.200 -0.008 0.000 2.110 207 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 207 E C 2.120 178.734 176.600 0.023 0.000 0.988 207 E CA 1.452 57.850 56.400 -0.003 0.000 0.804 207 E CB -0.747 28.942 29.700 -0.018 0.000 0.745 207 E HN 0.647 nan 8.360 nan 0.000 0.458 208 A N 1.299 124.139 122.820 0.033 0.000 1.877 208 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 208 A C 2.365 179.989 177.584 0.065 0.000 1.186 208 A CA 1.300 53.367 52.037 0.050 0.000 0.620 208 A CB -0.740 18.290 19.000 0.051 0.000 0.822 208 A HN 0.185 nan 8.150 nan 0.000 0.443 209 I N -0.460 120.149 120.570 0.066 0.000 2.163 209 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 209 I C 2.496 178.705 176.117 0.154 0.000 1.085 209 I CA 1.820 63.178 61.300 0.097 0.000 1.347 209 I CB -0.294 37.739 38.000 0.055 0.000 1.044 209 I HN 0.309 nan 8.210 nan 0.000 0.408 210 K N -0.005 120.477 120.400 0.136 0.000 2.063 210 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 210 K C 2.169 178.849 176.600 0.134 0.000 1.048 210 K CA 1.339 57.728 56.287 0.170 0.000 0.928 210 K CB -0.120 32.428 32.500 0.081 0.000 0.713 210 K HN 0.226 nan 8.250 nan 0.000 0.442 211 M N 0.560 120.213 119.600 0.088 0.000 2.132 211 M HA -0.093 4.386 4.480 -0.001 0.000 0.263 211 M C 2.232 178.578 176.300 0.078 0.000 1.065 211 M CA 1.480 56.823 55.300 0.072 0.000 1.122 211 M CB -0.690 31.945 32.600 0.058 0.000 1.365 211 M HN 0.144 nan 8.290 nan 0.000 0.411 212 L N -0.335 120.938 121.223 0.083 0.000 2.046 212 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 212 L C 2.445 179.346 176.870 0.053 0.000 1.077 212 L CA 1.233 56.112 54.840 0.067 0.000 0.747 212 L CB -0.774 41.324 42.059 0.065 0.000 0.896 212 L HN 0.252 nan 8.230 nan 0.000 0.432 213 A N -0.587 122.285 122.820 0.087 0.000 2.238 213 A HA 0.327 4.646 4.320 -0.001 0.000 0.210 213 A C 1.604 179.227 177.584 0.064 0.000 1.179 213 A CA 0.534 52.591 52.037 0.033 0.000 0.827 213 A CB -0.317 18.724 19.000 0.068 0.000 0.856 213 A HN 0.458 nan 8.150 nan 0.000 0.488 214 G N -1.194 107.669 108.800 0.104 0.000 2.323 214 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.292 214 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.292 214 G C -0.223 174.787 174.900 0.183 0.000 1.040 214 G CA 0.649 45.813 45.100 0.108 0.000 0.942 214 G HN 0.829 nan 8.290 nan 0.000 0.506 215 Y N 0.659 120.997 120.300 0.064 0.000 2.328 215 Y HA 0.544 5.093 4.550 -0.001 0.000 0.337 215 Y C 0.917 176.845 175.900 0.047 0.000 0.966 215 Y CA 0.291 58.443 58.100 0.087 0.000 1.136 215 Y CB 1.268 39.849 38.460 0.202 0.000 1.170 215 Y HN 1.432 nan 8.280 nan 0.000 0.470 216 G N 4.945 113.593 108.800 -0.253 0.000 2.598 216 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 216 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 216 G C -0.978 173.858 174.900 -0.106 0.000 1.302 216 G CA -0.022 44.925 45.100 -0.255 0.000 0.903 216 G HN 0.863 nan 8.290 nan 0.000 0.575 217 K N 1.404 121.744 120.400 -0.100 0.000 2.376 217 K HA 0.557 4.876 4.320 -0.001 0.000 0.257 217 K C -2.210 174.356 176.600 -0.057 0.000 0.939 217 K CA -1.831 54.418 56.287 -0.063 0.000 0.809 217 K CB 2.099 34.561 32.500 -0.063 0.000 1.121 217 K HN 0.470 nan 8.250 nan 0.000 0.425 218 P HA 0.037 nan 4.420 nan 0.000 0.272 218 P C -0.544 176.718 177.300 -0.064 0.000 1.223 218 P CA -0.274 62.798 63.100 -0.047 0.000 0.784 218 P CB 1.018 32.697 31.700 -0.036 0.000 0.923 219 A N 1.935 124.709 122.820 -0.077 0.000 2.958 219 A HA 0.252 4.572 4.320 -0.001 0.000 0.247 219 A C 0.851 178.357 177.584 -0.130 0.000 1.679 219 A CA -0.170 51.813 52.037 -0.090 0.000 1.345 219 A CB -1.508 17.443 19.000 -0.083 0.000 1.013 219 A HN 0.555 nan 8.150 nan 0.000 0.641 220 S N -1.036 114.594 115.700 -0.117 0.000 2.617 220 S HA 0.627 5.096 4.470 -0.001 0.000 0.283 220 S C 1.037 175.579 174.600 -0.096 0.000 1.189 220 S CA 0.050 58.161 58.200 -0.148 0.000 1.036 220 S CB 1.406 64.541 63.200 -0.108 0.000 1.014 220 S HN 1.891 nan 8.310 nan 0.000 0.522 221 G N 0.773 109.521 108.800 -0.086 0.000 2.153 221 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.252 221 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.252 221 G C -0.228 174.660 174.900 -0.021 0.000 0.994 221 G CA 0.657 45.741 45.100 -0.027 0.000 0.698 221 G HN 1.213 nan 8.290 nan 0.000 0.521 222 K N -1.271 119.102 120.400 -0.045 0.000 2.556 222 K HA 0.785 5.104 4.320 -0.001 0.000 0.274 222 K C -0.968 175.618 176.600 -0.024 0.000 0.966 222 K CA -1.389 54.886 56.287 -0.020 0.000 0.865 222 K CB 1.689 34.178 32.500 -0.019 0.000 1.444 222 K HN 0.088 nan 8.250 nan 0.000 0.433 223 I N 2.129 122.707 120.570 0.014 0.000 2.354 223 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 223 I C -0.768 175.374 176.117 0.042 0.000 0.989 223 I CA -1.350 59.971 61.300 0.033 0.000 1.188 223 I CB 2.079 40.119 38.000 0.067 0.000 1.342 223 I HN 0.341 nan 8.210 nan 0.000 0.457 224 V N 7.204 127.148 119.914 0.049 0.000 2.370 224 V HA 0.366 4.485 4.120 -0.001 0.000 0.279 224 V C 0.144 176.311 176.094 0.122 0.000 1.029 224 V CA -0.428 61.926 62.300 0.089 0.000 0.870 224 V CB 1.419 33.294 31.823 0.086 0.000 0.984 224 V HN 0.627 nan 8.190 nan 0.000 0.451 225 M N 6.053 125.730 119.600 0.129 0.000 2.294 225 M HA 0.445 4.925 4.480 -0.001 0.000 0.335 225 M C -1.845 174.518 176.300 0.103 0.000 1.079 225 M CA -0.703 54.655 55.300 0.096 0.000 0.982 225 M CB 1.663 34.286 32.600 0.039 0.000 1.651 225 M HN 0.747 nan 8.290 nan 0.000 0.437 226 Y N 4.597 124.821 120.300 -0.127 0.000 2.331 226 Y HA 0.383 4.932 4.550 -0.001 0.000 0.338 226 Y C -1.083 174.628 175.900 -0.315 0.000 0.976 226 Y CA -1.048 56.799 58.100 -0.421 0.000 1.137 226 Y CB 0.778 39.041 38.460 -0.327 0.000 1.172 226 Y HN 0.607 nan 8.280 nan 0.000 0.478 227 D N 5.169 125.248 120.400 -0.536 0.000 2.473 227 D HA 0.356 4.995 4.640 -0.001 0.000 0.226 227 D C 0.548 176.421 176.300 -0.712 0.000 1.089 227 D CA 0.142 53.837 54.000 -0.508 0.000 0.883 227 D CB 1.294 41.938 40.800 -0.260 0.000 1.029 227 D HN 0.782 nan 8.370 nan 0.000 0.517 228 A N 4.656 126.881 122.820 -0.992 0.000 2.015 228 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 228 A C 2.054 179.441 177.584 -0.328 0.000 1.163 228 A CA 0.718 52.244 52.037 -0.853 0.000 0.646 228 A CB -0.257 18.306 19.000 -0.728 0.000 0.806 228 A HN 0.559 nan 8.150 nan 0.000 0.448 229 M N 0.197 119.641 119.600 -0.261 0.000 2.159 229 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 229 M C 1.846 178.086 176.300 -0.101 0.000 1.063 229 M CA 2.107 57.321 55.300 -0.143 0.000 1.110 229 M CB -1.307 31.220 32.600 -0.122 0.000 1.374 229 M HN 0.642 nan 8.290 nan 0.000 0.411 230 T N -5.054 109.432 114.554 -0.114 0.000 3.085 230 T HA 0.129 4.478 4.350 -0.001 0.000 0.264 230 T C 0.877 175.560 174.700 -0.029 0.000 1.019 230 T CA -0.112 61.953 62.100 -0.060 0.000 0.910 230 T CB -0.686 68.149 68.868 -0.055 0.000 1.059 230 T HN 0.426 nan 8.240 nan 0.000 0.542 231 C N 2.257 121.533 119.300 -0.039 0.000 3.899 231 C HA -0.151 4.308 4.460 -0.001 0.000 0.297 231 C C 0.059 175.089 174.990 0.066 0.000 1.371 231 C CA 0.283 59.345 59.018 0.072 0.000 2.088 231 C CB -2.535 25.287 27.740 0.136 0.000 1.346 231 C HN 0.764 nan 8.230 nan 0.000 0.658 232 Q N -0.209 119.556 119.800 -0.059 0.000 2.342 232 Q HA 0.776 5.116 4.340 -0.001 0.000 0.267 232 Q C -0.709 175.214 176.000 -0.129 0.000 1.038 232 Q CA -0.360 55.441 55.803 -0.003 0.000 0.832 232 Q CB 1.633 30.361 28.738 -0.017 0.000 1.323 232 Q HN 0.523 nan 8.270 nan 0.000 0.448 233 F N 1.221 121.230 119.950 0.098 0.000 2.507 233 F HA 0.518 5.045 4.527 -0.001 0.000 0.325 233 F C -0.033 175.796 175.800 0.049 0.000 1.116 233 F CA -0.850 57.206 58.000 0.094 0.000 0.930 233 F CB 1.475 40.509 39.000 0.056 0.000 1.146 233 F HN 0.158 nan 8.300 nan 0.000 0.447 234 R N 2.238 122.846 120.500 0.181 0.000 2.561 234 R HA 0.395 4.734 4.340 -0.001 0.000 0.297 234 R C -1.108 175.253 176.300 0.100 0.000 0.969 234 R CA -0.870 55.294 56.100 0.108 0.000 0.879 234 R CB 2.100 32.434 30.300 0.058 0.000 1.178 234 R HN 0.715 nan 8.270 nan 0.000 0.445 235 E N 2.918 123.162 120.200 0.073 0.000 2.133 235 E HA 0.412 4.762 4.350 -0.001 0.000 0.274 235 E C -0.429 176.192 176.600 0.036 0.000 0.930 235 E CA -0.254 56.176 56.400 0.050 0.000 0.770 235 E CB 1.883 31.602 29.700 0.032 0.000 1.104 235 E HN 0.234 nan 8.360 nan 0.000 0.403 236 M N 2.584 122.203 119.600 0.033 0.000 2.253 236 M HA 0.269 4.749 4.480 -0.001 0.000 0.314 236 M C -0.436 175.879 176.300 0.025 0.000 1.019 236 M CA -0.685 54.632 55.300 0.028 0.000 0.932 236 M CB 1.950 34.570 32.600 0.032 0.000 1.606 236 M HN 0.208 nan 8.290 nan 0.000 0.430 237 K N 2.500 122.912 120.400 0.020 0.000 2.401 237 K HA 0.261 4.581 4.320 -0.001 0.000 0.278 237 K C -1.377 175.239 176.600 0.027 0.000 1.018 237 K CA -0.206 56.092 56.287 0.018 0.000 0.981 237 K CB 0.623 33.132 32.500 0.014 0.000 0.933 237 K HN 0.567 nan 8.250 nan 0.000 0.477 238 L N 6.268 127.509 121.223 0.030 0.000 2.294 238 L HA 0.326 4.665 4.340 -0.001 0.000 0.283 238 L C -0.972 175.926 176.870 0.046 0.000 1.015 238 L CA -0.328 54.541 54.840 0.048 0.000 0.831 238 L CB 1.282 43.385 42.059 0.074 0.000 1.217 238 L HN 0.647 nan 8.230 nan 0.000 0.420 239 M N 3.649 123.272 119.600 0.039 0.000 2.367 239 M HA 0.429 4.908 4.480 -0.001 0.000 0.339 239 M C 0.156 176.477 176.300 0.036 0.000 1.177 239 M CA -0.519 54.802 55.300 0.034 0.000 1.068 239 M CB 1.075 33.689 32.600 0.023 0.000 1.602 239 M HN 0.528 nan 8.290 nan 0.000 0.457 240 R N 1.968 122.491 120.500 0.038 0.000 2.570 240 R HA -0.008 4.331 4.340 -0.001 0.000 0.277 240 R C -0.244 176.063 176.300 0.012 0.000 1.039 240 R CA 0.219 56.338 56.100 0.032 0.000 1.065 240 R CB 0.231 30.556 30.300 0.043 0.000 0.964 240 R HN 0.626 nan 8.270 nan 0.000 0.428 241 N N 5.117 123.813 118.700 -0.007 0.000 2.426 241 N HA 0.206 4.945 4.740 -0.001 0.000 0.257 241 N C -1.927 173.570 175.510 -0.022 0.000 1.002 241 N CA -1.913 51.125 53.050 -0.020 0.000 0.942 241 N CB 1.417 39.879 38.487 -0.043 0.000 1.112 241 N HN 0.322 nan 8.380 nan 0.000 0.499 242 P HA -0.131 nan 4.420 nan 0.000 0.219 242 P C 0.720 178.009 177.300 -0.018 0.000 1.158 242 P CA 1.505 64.599 63.100 -0.010 0.000 0.895 242 P CB 0.101 31.797 31.700 -0.007 0.000 0.792 243 G N -2.025 106.758 108.800 -0.029 0.000 3.393 243 G HA2 0.039 3.998 3.960 -0.001 0.000 0.255 243 G HA3 0.039 3.998 3.960 -0.001 0.000 0.255 243 G C 0.089 174.955 174.900 -0.057 0.000 1.097 243 G CA -0.112 44.965 45.100 -0.037 0.000 0.780 243 G HN 0.502 nan 8.290 nan 0.000 0.540 244 C N 1.356 120.614 119.300 -0.070 0.000 2.378 244 C HA 0.074 4.533 4.460 -0.001 0.000 0.395 244 C C 1.828 176.748 174.990 -0.116 0.000 1.476 244 C CA 0.084 59.041 59.018 -0.103 0.000 1.541 244 C CB 0.087 27.759 27.740 -0.114 0.000 2.524 244 C HN 0.654 nan 8.230 nan 0.000 0.595 245 E N 2.945 123.072 120.200 -0.122 0.000 2.333 245 E HA -0.093 4.256 4.350 -0.001 0.000 0.198 245 E C 1.686 178.186 176.600 -0.166 0.000 1.007 245 E CA 1.310 57.640 56.400 -0.118 0.000 0.845 245 E CB -0.059 29.580 29.700 -0.101 0.000 0.766 245 E HN 0.732 nan 8.360 nan 0.000 0.507 246 V N -0.202 119.564 119.914 -0.245 0.000 2.521 246 V HA -0.106 4.013 4.120 -0.001 0.000 0.239 246 V C 2.033 177.735 176.094 -0.652 0.000 1.053 246 V CA 1.405 63.446 62.300 -0.432 0.000 1.073 246 V CB 0.182 31.722 31.823 -0.472 0.000 0.746 246 V HN 0.623 nan 8.190 nan 0.000 0.476 247 C N -0.138 118.876 119.300 -0.476 0.000 3.183 247 C HA 0.614 5.073 4.460 -0.001 0.000 0.285 247 C C 1.499 176.452 174.990 -0.063 0.000 1.313 247 C CA -0.546 58.287 59.018 -0.308 0.000 1.711 247 C CB -1.421 26.240 27.740 -0.132 0.000 2.135 247 C HN 0.372 nan 8.230 nan 0.000 0.651 248 G N 0.000 108.750 108.800 -0.083 0.000 5.446 248 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 248 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 248 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925