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 2be5_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N -0.528 120.699 121.223 0.006 0.000 2.638 2 L HA 0.249 4.589 4.340 0.000 0.000 0.195 2 L C 1.189 178.064 176.870 0.008 0.000 1.065 2 L CA 0.735 55.578 54.840 0.007 0.000 0.859 2 L CB 0.147 42.209 42.059 0.005 0.000 1.269 2 L HN 0.917 nan 8.230 nan 0.000 0.484 3 D N -0.456 119.949 120.400 0.008 0.000 2.162 3 D HA -0.078 4.562 4.640 0.000 0.000 0.252 3 D C 1.969 178.277 176.300 0.012 0.000 1.095 3 D CA 1.232 55.238 54.000 0.009 0.000 0.928 3 D CB 0.285 41.090 40.800 0.008 0.000 0.989 3 D HN -0.062 nan 8.370 nan 0.000 0.401 4 S N -0.877 114.831 115.700 0.013 0.000 2.395 4 S HA -0.019 4.451 4.470 0.000 0.000 0.225 4 S C 1.757 176.369 174.600 0.019 0.000 1.027 4 S CA 0.720 58.930 58.200 0.017 0.000 0.965 4 S CB -0.085 63.126 63.200 0.018 0.000 0.812 4 S HN 0.098 nan 8.310 nan 0.000 0.482 5 K N 1.145 121.553 120.400 0.014 0.000 2.186 5 K HA 0.252 4.572 4.320 0.000 0.000 0.202 5 K C 1.772 178.380 176.600 0.014 0.000 1.052 5 K CA 0.241 56.536 56.287 0.013 0.000 0.965 5 K CB -0.445 32.060 32.500 0.007 0.000 0.746 5 K HN 0.127 nan 8.250 nan 0.000 0.457 6 L N 1.477 122.708 121.223 0.013 0.000 2.141 6 L HA -0.042 4.298 4.340 0.000 0.000 0.209 6 L C 0.769 177.651 176.870 0.020 0.000 1.094 6 L CA 1.422 56.270 54.840 0.014 0.000 0.763 6 L CB -0.296 41.770 42.059 0.012 0.000 0.908 6 L HN -0.036 nan 8.230 nan 0.000 0.437 7 K N 0.992 121.404 120.400 0.021 0.000 2.054 7 K HA 0.298 4.618 4.320 0.000 0.000 0.242 7 K C -0.809 175.810 176.600 0.032 0.000 1.157 7 K CA 0.326 56.628 56.287 0.026 0.000 1.079 7 K CB -0.464 32.050 32.500 0.024 0.000 1.331 7 K HN 0.273 nan 8.250 nan 0.000 0.317 8 A N 4.359 127.200 122.820 0.035 0.000 2.469 8 A HA 0.533 4.853 4.320 0.000 0.000 0.299 8 A C -2.686 174.931 177.584 0.055 0.000 1.098 8 A CA -1.744 50.318 52.037 0.041 0.000 0.737 8 A CB 1.067 20.084 19.000 0.029 0.000 1.312 8 A HN 0.463 nan 8.150 nan 0.000 0.414 9 P HA 0.099 nan 4.420 nan 0.000 0.253 9 P C -0.497 176.876 177.300 0.121 0.000 1.170 9 P CA 0.374 63.532 63.100 0.097 0.000 0.806 9 P CB 0.146 31.907 31.700 0.101 0.000 0.775 10 V N 6.429 126.408 119.914 0.107 0.000 2.341 10 V HA -0.018 4.102 4.120 0.000 0.000 0.248 10 V C 0.490 176.673 176.094 0.148 0.000 1.107 10 V CA -0.035 62.329 62.300 0.106 0.000 1.069 10 V CB -1.309 30.549 31.823 0.059 0.000 1.177 10 V HN 0.402 nan 8.190 nan 0.000 0.492 11 F N 5.678 125.639 119.950 0.018 0.000 2.487 11 F HA 0.369 4.896 4.527 -0.000 0.000 0.364 11 F C 0.817 176.637 175.800 0.034 0.000 1.126 11 F CA -0.013 58.002 58.000 0.026 0.000 1.135 11 F CB 0.560 39.565 39.000 0.008 0.000 1.127 11 F HN 0.494 nan 8.300 nan 0.000 0.559 12 T N 4.951 119.305 114.554 -0.333 0.000 2.829 12 T HA 0.758 5.108 4.350 0.000 0.000 0.280 12 T C -1.095 173.375 174.700 -0.383 0.000 0.999 12 T CA -0.618 61.324 62.100 -0.263 0.000 0.983 12 T CB 1.274 70.063 68.868 -0.132 0.000 0.968 12 T HN 0.292 nan 8.240 nan 0.000 0.446 13 V N 4.433 124.190 119.914 -0.262 0.000 2.823 13 V HA 0.694 4.814 4.120 0.000 0.000 0.312 13 V C -0.261 175.712 176.094 -0.201 0.000 1.072 13 V CA -1.090 61.088 62.300 -0.203 0.000 0.937 13 V CB 2.179 33.979 31.823 -0.040 0.000 1.013 13 V HN 0.915 nan 8.190 nan 0.000 0.430 14 R N 1.761 122.074 120.500 -0.312 0.000 2.500 14 R HA 0.606 4.946 4.340 0.000 0.000 0.299 14 R C -0.981 175.051 176.300 -0.447 0.000 1.038 14 R CA -0.379 55.519 56.100 -0.336 0.000 0.903 14 R CB 2.018 32.096 30.300 -0.369 0.000 1.177 14 R HN 0.802 nan 8.270 nan 0.000 0.455 15 T N 0.737 115.112 114.554 -0.299 0.000 2.928 15 T HA 0.206 4.556 4.350 0.000 0.000 0.296 15 T C -1.155 173.431 174.700 -0.190 0.000 1.000 15 T CA -0.665 61.261 62.100 -0.289 0.000 0.989 15 T CB 1.877 70.663 68.868 -0.137 0.000 1.005 15 T HN 0.482 nan 8.240 nan 0.000 0.442 16 Q N 3.732 123.416 119.800 -0.193 0.000 2.341 16 Q HA 0.549 4.889 4.340 0.000 0.000 0.268 16 Q C 0.516 176.498 176.000 -0.030 0.000 1.013 16 Q CA 0.370 56.117 55.803 -0.094 0.000 0.798 16 Q CB 0.987 29.673 28.738 -0.086 0.000 1.253 16 Q HN 1.412 nan 8.270 nan 0.000 0.457 17 G N 3.944 112.739 108.800 -0.009 0.000 2.645 17 G HA2 -0.309 3.651 3.960 0.000 0.000 0.246 17 G HA3 -0.309 3.651 3.960 0.000 0.000 0.246 17 G C 0.072 174.987 174.900 0.026 0.000 1.322 17 G CA 0.064 45.175 45.100 0.018 0.000 0.898 17 G HN 0.791 nan 8.290 nan 0.000 0.573 18 R N 0.090 120.616 120.500 0.044 0.000 2.362 18 R HA 0.267 4.607 4.340 0.000 0.000 0.227 18 R C 1.708 178.055 176.300 0.078 0.000 0.905 18 R CA 0.885 57.018 56.100 0.054 0.000 1.067 18 R CB 0.518 30.846 30.300 0.046 0.000 1.078 18 R HN 0.541 nan 8.270 nan 0.000 0.516 19 E N 0.517 120.773 120.200 0.092 0.000 2.065 19 E HA 0.054 4.404 4.350 0.000 0.000 0.191 19 E C -0.137 176.548 176.600 0.142 0.000 0.960 19 E CA 0.663 57.144 56.400 0.136 0.000 0.824 19 E CB 0.212 30.006 29.700 0.155 0.000 0.793 19 E HN 0.206 nan 8.360 nan 0.000 0.459 20 Y N -0.395 119.840 120.300 -0.108 0.000 2.387 20 Y HA 0.568 5.118 4.550 0.000 0.000 0.330 20 Y C -0.428 175.268 175.900 -0.340 0.000 1.133 20 Y CA -0.821 57.075 58.100 -0.340 0.000 1.152 20 Y CB 1.584 39.836 38.460 -0.347 0.000 1.215 20 Y HN 0.043 nan 8.280 nan 0.000 0.466 21 G N 5.278 113.885 108.800 -0.322 0.000 2.267 21 G HA2 0.201 4.161 3.960 0.000 0.000 0.285 21 G HA3 0.201 4.161 3.960 0.000 0.000 0.285 21 G C -1.913 172.122 174.900 -1.442 0.000 1.323 21 G CA -0.668 43.949 45.100 -0.805 0.000 1.306 21 G HN 0.664 nan 8.290 nan 0.000 0.617 22 E N 0.617 119.989 120.200 -1.381 0.000 2.319 22 E HA 0.608 4.958 4.350 0.000 0.000 0.268 22 E C -1.052 174.799 176.600 -1.248 0.000 1.050 22 E CA -0.337 55.425 56.400 -1.063 0.000 0.878 22 E CB 1.456 30.765 29.700 -0.653 0.000 1.066 22 E HN 0.325 nan 8.360 nan 0.000 0.406 23 F N 0.981 120.822 119.950 -0.182 0.000 2.745 23 F HA 0.263 4.790 4.527 -0.000 0.000 0.343 23 F C -0.535 175.146 175.800 -0.197 0.000 1.196 23 F CA -0.845 57.000 58.000 -0.258 0.000 1.021 23 F CB 0.913 39.805 39.000 -0.180 0.000 1.297 23 F HN 0.083 nan 8.300 nan 0.000 0.486 24 V N 4.651 124.499 119.914 -0.110 0.000 2.612 24 V HA 0.584 4.704 4.120 0.000 0.000 0.301 24 V C -0.490 175.580 176.094 -0.039 0.000 1.046 24 V CA -0.833 61.438 62.300 -0.049 0.000 0.946 24 V CB 2.225 34.010 31.823 -0.063 0.000 1.003 24 V HN 0.703 nan 8.190 nan 0.000 0.459 25 L N 5.002 126.260 121.223 0.059 0.000 2.596 25 L HA 0.670 5.010 4.340 0.000 0.000 0.265 25 L C -1.119 175.816 176.870 0.108 0.000 0.962 25 L CA -0.036 54.877 54.840 0.122 0.000 0.891 25 L CB 1.360 43.550 42.059 0.218 0.000 1.248 25 L HN 0.890 nan 8.230 nan 0.000 0.410 26 E N 5.319 125.572 120.200 0.090 0.000 2.423 26 E HA 0.614 4.964 4.350 0.000 0.000 0.280 26 E C -3.178 173.463 176.600 0.068 0.000 1.030 26 E CA -1.844 54.603 56.400 0.079 0.000 0.812 26 E CB 2.347 32.082 29.700 0.060 0.000 1.313 26 E HN 0.249 nan 8.360 nan 0.000 0.456 27 P HA 0.516 nan 4.420 nan 0.000 0.278 27 P C -0.755 176.597 177.300 0.086 0.000 1.258 27 P CA -0.507 62.630 63.100 0.061 0.000 0.811 27 P CB 0.709 32.434 31.700 0.042 0.000 1.063 28 L N 0.163 121.440 121.223 0.090 0.000 2.393 28 L HA 0.381 4.721 4.340 0.000 0.000 0.260 28 L C 0.981 177.881 176.870 0.050 0.000 1.002 28 L CA -0.893 54.033 54.840 0.144 0.000 0.818 28 L CB 1.591 43.771 42.059 0.201 0.000 1.369 28 L HN 0.284 nan 8.230 nan 0.000 0.412 29 E N 0.675 120.879 120.200 0.007 0.000 4.520 29 E HA 0.032 4.382 4.350 0.000 0.000 0.569 29 E C -0.108 176.219 176.600 -0.454 0.000 1.225 29 E CA 0.040 56.269 56.400 -0.286 0.000 3.810 29 E CB 0.222 29.649 29.700 -0.456 0.000 1.842 29 E HN 0.315 nan 8.360 nan 0.000 0.397 30 R N -0.775 119.323 120.500 -0.669 0.000 2.221 30 R HA 0.328 4.668 4.340 0.000 0.000 0.327 30 R C 0.108 176.109 176.300 -0.497 0.000 1.033 30 R CA 0.830 56.665 56.100 -0.441 0.000 0.887 30 R CB 0.503 30.633 30.300 -0.285 0.000 1.057 30 R HN 0.590 nan 8.270 nan 0.000 0.455 31 G N 4.011 112.689 108.800 -0.204 0.000 2.338 31 G HA2 -0.288 3.672 3.960 0.000 0.000 0.296 31 G HA3 -0.288 3.672 3.960 0.000 0.000 0.296 31 G C 0.183 175.184 174.900 0.168 0.000 1.040 31 G CA 0.618 45.705 45.100 -0.022 0.000 1.004 31 G HN 0.704 nan 8.290 nan 0.000 0.509 32 F N -0.718 119.264 119.950 0.054 0.000 2.602 32 F HA 0.170 4.697 4.527 0.000 0.000 0.284 32 F C 2.703 178.546 175.800 0.071 0.000 1.111 32 F CA 0.181 58.212 58.000 0.051 0.000 1.405 32 F CB 0.094 39.117 39.000 0.037 0.000 1.121 32 F HN 0.340 nan 8.300 nan 0.000 0.603 33 G N 0.654 109.627 108.800 0.287 0.000 2.503 33 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 33 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 33 G C 1.576 176.648 174.900 0.286 0.000 1.131 33 G CA 1.358 46.603 45.100 0.243 0.000 0.756 33 G HN 0.199 nan 8.290 nan 0.000 0.572 34 V N 0.591 120.683 119.914 0.297 0.000 2.453 34 V HA -0.121 3.999 4.120 0.000 0.000 0.247 34 V C 3.075 179.316 176.094 0.244 0.000 1.048 34 V CA 2.169 64.685 62.300 0.360 0.000 1.049 34 V CB -0.803 31.172 31.823 0.254 0.000 0.672 34 V HN 0.368 nan 8.190 nan 0.000 0.457 35 T N 0.650 115.325 114.554 0.203 0.000 2.881 35 T HA -0.063 4.287 4.350 0.000 0.000 0.270 35 T C 1.696 176.407 174.700 0.019 0.000 1.068 35 T CA 1.428 63.599 62.100 0.118 0.000 1.131 35 T CB -0.151 68.798 68.868 0.136 0.000 0.871 35 T HN 0.330 nan 8.240 nan 0.000 0.479 36 L N -0.184 121.047 121.223 0.013 0.000 2.262 36 L HA 0.285 4.625 4.340 0.000 0.000 0.197 36 L C 3.092 179.854 176.870 -0.180 0.000 1.073 36 L CA 0.855 55.654 54.840 -0.068 0.000 0.800 36 L CB -1.266 40.775 42.059 -0.031 0.000 0.987 36 L HN 0.244 nan 8.230 nan 0.000 0.470 37 G N 0.627 109.268 108.800 -0.264 0.000 2.469 37 G HA2 -0.356 3.604 3.960 0.000 0.000 0.219 37 G HA3 -0.356 3.604 3.960 0.000 0.000 0.219 37 G C 1.311 175.438 174.900 -1.287 0.000 1.150 37 G CA 1.285 45.862 45.100 -0.871 0.000 0.763 37 G HN 0.460 nan 8.290 nan 0.000 0.561 38 N N 0.992 119.223 118.700 -0.783 0.000 2.058 38 N HA -0.084 4.656 4.740 0.000 0.000 0.191 38 N C -0.252 175.146 175.510 -0.186 0.000 1.037 38 N CA 1.324 54.198 53.050 -0.294 0.000 0.848 38 N CB -0.300 38.256 38.487 0.116 0.000 1.021 38 N HN 0.182 nan 8.380 nan 0.000 0.422 39 P HA -0.117 nan 4.420 nan 0.000 0.215 39 P C 1.562 178.798 177.300 -0.105 0.000 1.157 39 P CA 1.069 64.115 63.100 -0.092 0.000 0.868 39 P CB -0.119 31.531 31.700 -0.083 0.000 0.788 40 L N -0.901 120.231 121.223 -0.152 0.000 2.043 40 L HA -0.220 4.120 4.340 0.000 0.000 0.212 40 L C 2.815 179.631 176.870 -0.090 0.000 1.075 40 L CA 1.760 56.528 54.840 -0.121 0.000 0.752 40 L CB -0.846 41.127 42.059 -0.144 0.000 0.891 40 L HN -0.036 nan 8.230 nan 0.000 0.432 41 R N 0.668 121.081 120.500 -0.144 0.000 2.080 41 R HA -0.172 4.168 4.340 0.000 0.000 0.236 41 R C 2.531 178.840 176.300 0.016 0.000 1.137 41 R CA 1.552 57.631 56.100 -0.036 0.000 0.943 41 R CB -0.117 30.179 30.300 -0.007 0.000 0.846 41 R HN 0.276 nan 8.270 nan 0.000 0.431 42 R N 0.133 120.634 120.500 0.001 0.000 2.105 42 R HA -0.125 4.215 4.340 0.000 0.000 0.239 42 R C 2.328 178.639 176.300 0.019 0.000 1.135 42 R CA 1.594 57.706 56.100 0.019 0.000 0.967 42 R CB -0.303 30.001 30.300 0.008 0.000 0.861 42 R HN 0.348 nan 8.270 nan 0.000 0.442 43 I N 0.659 121.231 120.570 0.004 0.000 2.162 43 I HA -0.233 3.937 4.170 0.000 0.000 0.238 43 I C 2.333 178.471 176.117 0.035 0.000 1.076 43 I CA 1.017 62.328 61.300 0.017 0.000 1.353 43 I CB -0.518 37.484 38.000 0.002 0.000 1.063 43 I HN 0.157 nan 8.210 nan 0.000 0.408 44 L N 0.255 121.498 121.223 0.033 0.000 2.270 44 L HA -0.242 4.098 4.340 0.000 0.000 0.217 44 L C 2.265 179.183 176.870 0.079 0.000 1.107 44 L CA 1.476 56.351 54.840 0.058 0.000 0.772 44 L CB -0.169 41.935 42.059 0.074 0.000 0.902 44 L HN 0.231 nan 8.230 nan 0.000 0.439 45 L N -2.778 118.490 121.223 0.074 0.000 2.388 45 L HA 0.012 4.352 4.340 0.000 0.000 0.209 45 L C 2.384 179.303 176.870 0.080 0.000 1.061 45 L CA 0.870 55.758 54.840 0.081 0.000 0.834 45 L CB 0.036 42.141 42.059 0.075 0.000 1.029 45 L HN 0.243 nan 8.230 nan 0.000 0.473 46 S N -2.407 113.335 115.700 0.070 0.000 2.427 46 S HA 0.017 4.487 4.470 0.000 0.000 0.224 46 S C 1.900 176.550 174.600 0.084 0.000 1.047 46 S CA 0.634 58.880 58.200 0.076 0.000 0.953 46 S CB -0.093 63.144 63.200 0.060 0.000 0.824 46 S HN 0.201 nan 8.310 nan 0.000 0.502 47 S N 1.756 117.499 115.700 0.072 0.000 2.406 47 S HA 0.329 4.799 4.470 0.000 0.000 0.224 47 S C 0.823 175.459 174.600 0.060 0.000 1.030 47 S CA 0.003 58.246 58.200 0.072 0.000 0.958 47 S CB -0.492 62.752 63.200 0.074 0.000 0.811 47 S HN 0.437 nan 8.310 nan 0.000 0.489 48 I N 4.886 125.489 120.570 0.056 0.000 2.741 48 I HA 0.035 4.205 4.170 0.000 0.000 0.288 48 I C -2.051 174.090 176.117 0.040 0.000 1.192 48 I CA -1.324 60.002 61.300 0.043 0.000 1.426 48 I CB 0.366 38.395 38.000 0.049 0.000 1.367 48 I HN 0.096 nan 8.210 nan 0.000 0.563 49 P HA 0.310 nan 4.420 nan 0.000 0.277 49 P C -0.257 177.019 177.300 -0.040 0.000 1.240 49 P CA -0.041 63.029 63.100 -0.050 0.000 0.798 49 P CB 1.976 33.630 31.700 -0.077 0.000 0.979 50 G N 0.579 109.334 108.800 -0.075 0.000 2.772 50 G HA2 0.650 4.610 3.960 0.000 0.000 0.284 50 G HA3 0.650 4.610 3.960 0.000 0.000 0.284 50 G C -1.326 173.565 174.900 -0.015 0.000 1.217 50 G CA -0.434 44.653 45.100 -0.021 0.000 0.831 50 G HN 0.677 nan 8.290 nan 0.000 0.523 51 T N -2.636 111.964 114.554 0.077 0.000 2.893 51 T HA 0.868 5.218 4.350 0.000 0.000 0.293 51 T C -0.553 174.276 174.700 0.215 0.000 1.027 51 T CA 0.012 62.174 62.100 0.104 0.000 0.988 51 T CB 1.811 70.525 68.868 -0.256 0.000 1.043 51 T HN 2.118 nan 8.240 nan 0.000 0.461 52 A N 1.751 124.729 122.820 0.264 0.000 2.589 52 A HA 0.664 4.984 4.320 0.000 0.000 0.296 52 A C -0.614 176.987 177.584 0.029 0.000 1.062 52 A CA -0.960 51.101 52.037 0.039 0.000 0.686 52 A CB 1.333 20.197 19.000 -0.225 0.000 1.282 52 A HN 1.105 nan 8.150 nan 0.000 0.404 53 V N 2.124 122.028 119.914 -0.017 0.000 2.458 53 V HA 0.165 4.285 4.120 0.000 0.000 0.287 53 V C 1.083 177.170 176.094 -0.011 0.000 1.009 53 V CA 1.117 63.417 62.300 -0.001 0.000 1.091 53 V CB 0.143 31.961 31.823 -0.007 0.000 0.960 53 V HN 0.948 nan 8.190 nan 0.000 0.476 54 T N 2.310 116.867 114.554 0.005 0.000 3.022 54 T HA 0.167 4.517 4.350 0.000 0.000 0.250 54 T C 0.617 175.274 174.700 -0.072 0.000 1.060 54 T CA 0.566 62.639 62.100 -0.046 0.000 1.013 54 T CB 0.263 69.079 68.868 -0.087 0.000 0.982 54 T HN 0.615 nan 8.240 nan 0.000 0.508 55 S N -0.261 115.433 115.700 -0.011 0.000 2.578 55 S HA 0.617 5.087 4.470 0.000 0.000 0.272 55 S C -1.867 172.764 174.600 0.051 0.000 1.145 55 S CA -0.589 57.617 58.200 0.010 0.000 0.835 55 S CB 1.623 64.811 63.200 -0.020 0.000 1.104 55 S HN -0.031 nan 8.310 nan 0.000 0.458 56 V N 2.780 122.735 119.914 0.068 0.000 2.971 56 V HA 0.619 4.739 4.120 0.000 0.000 0.309 56 V C -1.809 174.367 176.094 0.136 0.000 1.130 56 V CA -0.597 61.761 62.300 0.096 0.000 0.964 56 V CB 2.168 34.028 31.823 0.061 0.000 1.029 56 V HN 0.870 nan 8.190 nan 0.000 0.427 57 Y N 4.617 124.926 120.300 0.016 0.000 2.373 57 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 57 Y C -0.769 175.129 175.900 -0.003 0.000 1.036 57 Y CA -0.790 57.310 58.100 0.000 0.000 1.265 57 Y CB 0.885 39.346 38.460 0.001 0.000 1.108 57 Y HN 0.453 nan 8.280 nan 0.000 0.471 58 I N 5.308 125.619 120.570 -0.431 0.000 2.472 58 I HA 0.152 4.322 4.170 0.000 0.000 0.290 58 I C 1.186 176.863 176.117 -0.733 0.000 1.016 58 I CA 0.081 61.160 61.300 -0.370 0.000 1.348 58 I CB 1.583 39.436 38.000 -0.245 0.000 1.417 58 I HN 0.784 nan 8.210 nan 0.000 0.521 59 E N 2.772 122.747 120.200 -0.375 0.000 2.072 59 E HA -0.166 4.184 4.350 0.000 0.000 0.191 59 E C 0.539 177.000 176.600 -0.230 0.000 0.985 59 E CA 1.126 57.375 56.400 -0.252 0.000 0.801 59 E CB 0.281 30.025 29.700 0.073 0.000 0.750 59 E HN 0.590 nan 8.360 nan 0.000 0.452 60 D N 0.355 120.646 120.400 -0.183 0.000 2.333 60 D HA 0.008 4.648 4.640 0.000 0.000 0.208 60 D C 0.404 176.597 176.300 -0.178 0.000 0.984 60 D CA 0.236 54.156 54.000 -0.133 0.000 0.873 60 D CB 0.598 41.345 40.800 -0.089 0.000 0.935 60 D HN -0.044 nan 8.370 nan 0.000 0.521 61 V N 1.703 121.464 119.914 -0.255 0.000 2.583 61 V HA 0.049 4.169 4.120 0.000 0.000 0.287 61 V C 1.214 177.142 176.094 -0.277 0.000 1.051 61 V CA -0.074 62.065 62.300 -0.268 0.000 1.010 61 V CB 1.847 33.514 31.823 -0.261 0.000 0.988 61 V HN -0.092 nan 8.190 nan 0.000 0.478 62 L N 3.848 124.925 121.223 -0.244 0.000 2.433 62 L HA 0.244 4.584 4.340 0.000 0.000 0.200 62 L C 1.006 177.819 176.870 -0.095 0.000 1.059 62 L CA 0.685 55.442 54.840 -0.138 0.000 0.835 62 L CB -0.199 41.826 42.059 -0.056 0.000 1.076 62 L HN 0.848 nan 8.230 nan 0.000 0.481 63 H N -2.235 116.778 119.070 -0.095 0.000 2.651 63 H HA 0.280 4.836 4.556 0.000 0.000 0.353 63 H C 0.072 175.252 175.328 -0.247 0.000 1.178 63 H CA -0.647 55.307 56.048 -0.156 0.000 1.224 63 H CB 1.394 31.097 29.762 -0.097 0.000 1.702 63 H HN -0.044 nan 8.280 nan 0.000 0.550 64 E N 1.646 121.681 120.200 -0.274 0.000 2.268 64 E HA -0.079 4.271 4.350 0.000 0.000 0.195 64 E C 0.207 176.643 176.600 -0.272 0.000 0.995 64 E CA 0.572 56.731 56.400 -0.402 0.000 0.836 64 E CB -0.035 29.291 29.700 -0.623 0.000 0.763 64 E HN 0.608 nan 8.360 nan 0.000 0.491 65 F N 0.889 121.056 119.950 0.361 0.000 2.701 65 F HA 0.165 4.692 4.527 0.000 0.000 0.295 65 F C 0.719 176.680 175.800 0.269 0.000 1.165 65 F CA -0.721 57.436 58.000 0.263 0.000 1.399 65 F CB 0.360 39.444 39.000 0.139 0.000 0.996 65 F HN -0.213 nan 8.300 nan 0.000 0.513 66 S N -0.683 115.103 115.700 0.142 0.000 2.713 66 S HA 0.516 4.986 4.470 0.000 0.000 0.283 66 S C 0.037 174.638 174.600 0.002 0.000 1.161 66 S CA -0.755 57.428 58.200 -0.029 0.000 0.999 66 S CB 1.913 64.898 63.200 -0.357 0.000 1.039 66 S HN 0.162 nan 8.310 nan 0.000 0.548 67 T N 0.625 115.173 114.554 -0.010 0.000 2.848 67 T HA 0.609 4.959 4.350 0.000 0.000 0.285 67 T C -0.941 173.742 174.700 -0.029 0.000 0.995 67 T CA -0.725 61.372 62.100 -0.005 0.000 0.970 67 T CB 0.027 68.905 68.868 0.017 0.000 0.976 67 T HN 0.469 nan 8.240 nan 0.000 0.441 68 I N 6.441 126.992 120.570 -0.030 0.000 2.353 68 I HA 0.355 4.525 4.170 0.000 0.000 0.293 68 I C -2.074 174.030 176.117 -0.021 0.000 0.992 68 I CA -2.563 58.715 61.300 -0.037 0.000 1.268 68 I CB 1.716 39.690 38.000 -0.044 0.000 1.387 68 I HN 0.458 nan 8.210 nan 0.000 0.478 69 P HA 0.059 nan 4.420 nan 0.000 0.268 69 P C 0.860 178.154 177.300 -0.010 0.000 1.208 69 P CA 0.552 63.645 63.100 -0.012 0.000 0.777 69 P CB 0.632 32.324 31.700 -0.013 0.000 0.875 70 G N 0.612 109.409 108.800 -0.004 0.000 2.189 70 G HA2 -0.229 3.731 3.960 0.000 0.000 0.267 70 G HA3 -0.229 3.731 3.960 0.000 0.000 0.267 70 G C -0.008 174.893 174.900 0.003 0.000 0.975 70 G CA 0.181 45.280 45.100 -0.002 0.000 0.644 70 G HN 0.521 nan 8.290 nan 0.000 0.537 71 V N 1.497 121.412 119.914 0.002 0.000 2.350 71 V HA 0.388 4.508 4.120 0.000 0.000 0.285 71 V C 1.451 177.550 176.094 0.009 0.000 1.014 71 V CA 0.146 62.451 62.300 0.008 0.000 0.831 71 V CB 1.403 33.226 31.823 -0.000 0.000 1.000 71 V HN 0.420 nan 8.190 nan 0.000 0.433 72 K N 3.831 124.241 120.400 0.016 0.000 2.001 72 K HA -0.129 4.191 4.320 0.000 0.000 0.214 72 K C 0.844 177.447 176.600 0.004 0.000 1.050 72 K CA 1.401 57.694 56.287 0.010 0.000 0.934 72 K CB 0.201 32.707 32.500 0.011 0.000 0.718 72 K HN 0.768 nan 8.250 nan 0.000 0.443 73 E N 2.241 122.443 120.200 0.002 0.000 2.404 73 E HA 0.000 4.350 4.350 0.000 0.000 0.261 73 E C -0.441 176.163 176.600 0.007 0.000 1.074 73 E CA 0.016 56.415 56.400 -0.002 0.000 0.917 73 E CB 0.444 30.141 29.700 -0.006 0.000 0.965 73 E HN 0.441 nan 8.360 nan 0.000 0.433 74 D N -1.000 119.408 120.400 0.013 0.000 2.277 74 D HA 0.173 4.813 4.640 0.000 0.000 0.250 74 D C 0.922 177.235 176.300 0.022 0.000 1.032 74 D CA -0.858 53.156 54.000 0.023 0.000 0.947 74 D CB 1.076 41.902 40.800 0.043 0.000 1.159 74 D HN 0.061 nan 8.370 nan 0.000 0.460 75 V N 1.236 121.157 119.914 0.013 0.000 2.313 75 V HA -0.311 3.809 4.120 0.000 0.000 0.253 75 V C 2.228 178.330 176.094 0.013 0.000 1.070 75 V CA 2.110 64.407 62.300 -0.006 0.000 1.057 75 V CB -0.670 31.129 31.823 -0.041 0.000 0.653 75 V HN 0.666 nan 8.190 nan 0.000 0.450 76 V N -0.404 119.540 119.914 0.050 0.000 2.407 76 V HA -0.285 3.835 4.120 0.000 0.000 0.248 76 V C 2.321 178.443 176.094 0.047 0.000 1.055 76 V CA 2.295 64.635 62.300 0.068 0.000 1.049 76 V CB -0.770 31.135 31.823 0.136 0.000 0.662 76 V HN 0.664 nan 8.190 nan 0.000 0.455 77 E N 0.249 120.471 120.200 0.037 0.000 2.107 77 E HA -0.120 4.230 4.350 0.000 0.000 0.191 77 E C 2.139 178.750 176.600 0.020 0.000 0.982 77 E CA 1.033 57.446 56.400 0.022 0.000 0.809 77 E CB -0.100 29.605 29.700 0.008 0.000 0.756 77 E HN 0.628 nan 8.360 nan 0.000 0.459 78 I N 1.388 121.973 120.570 0.024 0.000 2.133 78 I HA -0.227 3.943 4.170 0.000 0.000 0.238 78 I C 2.606 178.748 176.117 0.041 0.000 1.074 78 I CA 1.117 62.439 61.300 0.037 0.000 1.342 78 I CB -0.470 37.551 38.000 0.035 0.000 1.053 78 I HN 0.293 nan 8.210 nan 0.000 0.404 79 I N -0.628 119.959 120.570 0.029 0.000 2.530 79 I HA -0.259 3.911 4.170 0.000 0.000 0.257 79 I C 2.265 178.396 176.117 0.023 0.000 1.179 79 I CA 1.564 62.879 61.300 0.025 0.000 1.440 79 I CB -0.317 37.687 38.000 0.007 0.000 1.087 79 I HN 0.198 nan 8.210 nan 0.000 0.440 80 L N 0.901 122.139 121.223 0.025 0.000 2.068 80 L HA -0.101 4.239 4.340 0.000 0.000 0.204 80 L C 2.212 179.096 176.870 0.023 0.000 1.076 80 L CA 1.443 56.296 54.840 0.022 0.000 0.753 80 L CB -0.404 41.669 42.059 0.023 0.000 0.910 80 L HN 0.277 nan 8.230 nan 0.000 0.439 81 N N -0.292 118.427 118.700 0.032 0.000 2.289 81 N HA -0.151 4.589 4.740 0.000 0.000 0.184 81 N C 1.749 177.287 175.510 0.047 0.000 1.016 81 N CA 0.995 54.069 53.050 0.042 0.000 0.872 81 N CB -0.167 38.355 38.487 0.057 0.000 0.973 81 N HN 0.240 nan 8.380 nan 0.000 0.433 82 L N 0.314 121.566 121.223 0.048 0.000 2.141 82 L HA -0.081 4.259 4.340 0.000 0.000 0.209 82 L C 2.107 178.982 176.870 0.008 0.000 1.094 82 L CA 0.955 55.819 54.840 0.039 0.000 0.763 82 L CB -0.286 41.805 42.059 0.054 0.000 0.908 82 L HN 0.134 nan 8.230 nan 0.000 0.437 83 K N 0.087 120.490 120.400 0.004 0.000 2.280 83 K HA -0.216 4.104 4.320 0.000 0.000 0.202 83 K C 1.896 178.491 176.600 -0.007 0.000 1.047 83 K CA 0.996 57.275 56.287 -0.013 0.000 0.942 83 K CB 0.131 32.623 32.500 -0.015 0.000 0.739 83 K HN 0.074 nan 8.250 nan 0.000 0.457 84 E N 0.604 120.808 120.200 0.007 0.000 2.371 84 E HA -0.036 4.314 4.350 0.000 0.000 0.194 84 E C -0.292 176.312 176.600 0.007 0.000 1.012 84 E CA 0.088 56.495 56.400 0.012 0.000 0.860 84 E CB 0.112 29.826 29.700 0.023 0.000 0.811 84 E HN 0.047 nan 8.360 nan 0.000 0.502 85 L N 1.094 122.314 121.223 -0.004 0.000 2.410 85 L HA 0.163 4.503 4.340 0.000 0.000 0.273 85 L C -0.517 176.332 176.870 -0.035 0.000 1.144 85 L CA -0.116 54.708 54.840 -0.027 0.000 0.863 85 L CB 1.216 43.235 42.059 -0.066 0.000 1.140 85 L HN -0.050 nan 8.230 nan 0.000 0.463 86 V N 7.401 127.295 119.914 -0.033 0.000 2.378 86 V HA 0.700 4.820 4.120 0.000 0.000 0.288 86 V C -0.428 175.630 176.094 -0.059 0.000 1.016 86 V CA -0.175 62.103 62.300 -0.035 0.000 0.840 86 V CB 1.527 33.344 31.823 -0.010 0.000 0.994 86 V HN 0.732 nan 8.190 nan 0.000 0.431 87 V N 4.271 124.130 119.914 -0.091 0.000 3.177 87 V HA 0.828 4.948 4.120 0.000 0.000 0.319 87 V C -0.321 175.660 176.094 -0.189 0.000 1.125 87 V CA -0.993 61.241 62.300 -0.110 0.000 1.029 87 V CB 1.929 33.702 31.823 -0.083 0.000 1.119 87 V HN 1.173 nan 8.190 nan 0.000 0.452 88 R N 1.621 122.015 120.500 -0.176 0.000 2.605 88 R HA 0.387 4.727 4.340 0.000 0.000 0.291 88 R C -2.197 174.039 176.300 -0.108 0.000 1.226 88 R CA -0.326 55.639 56.100 -0.224 0.000 0.981 88 R CB 1.204 31.448 30.300 -0.094 0.000 1.215 88 R HN 0.768 nan 8.270 nan 0.000 0.428 89 F N 3.101 123.054 119.950 0.006 0.000 2.403 89 F HA 0.423 4.950 4.527 0.000 0.000 0.326 89 F C 1.173 176.974 175.800 0.002 0.000 1.081 89 F CA -1.241 56.760 58.000 0.002 0.000 1.041 89 F CB 0.557 39.556 39.000 -0.002 0.000 1.234 89 F HN 0.277 nan 8.300 nan 0.000 0.503 90 L N 0.538 121.893 121.223 0.220 0.000 2.477 90 L HA 0.219 4.559 4.340 0.000 0.000 0.220 90 L C 0.004 176.937 176.870 0.104 0.000 1.106 90 L CA 0.635 55.546 54.840 0.118 0.000 0.851 90 L CB -0.585 41.521 42.059 0.078 0.000 0.994 90 L HN 0.764 nan 8.230 nan 0.000 0.462 91 N N -2.420 116.354 118.700 0.122 0.000 2.484 91 N HA 0.277 5.017 4.740 0.000 0.000 0.269 91 N C -2.312 173.237 175.510 0.065 0.000 1.237 91 N CA -1.291 51.803 53.050 0.074 0.000 0.838 91 N CB 1.909 40.418 38.487 0.037 0.000 1.593 91 N HN -0.409 nan 8.380 nan 0.000 0.485 92 P HA -0.219 nan 4.420 nan 0.000 0.218 92 P C 1.048 178.337 177.300 -0.019 0.000 1.152 92 P CA 1.337 64.450 63.100 0.021 0.000 0.857 92 P CB 0.178 31.884 31.700 0.010 0.000 0.787 93 S N -1.536 114.146 115.700 -0.029 0.000 2.441 93 S HA -0.153 4.317 4.470 0.000 0.000 0.242 93 S C 0.686 175.218 174.600 -0.113 0.000 1.018 93 S CA 0.861 59.028 58.200 -0.056 0.000 0.988 93 S CB -0.791 62.383 63.200 -0.043 0.000 0.778 93 S HN -0.048 nan 8.310 nan 0.000 0.498 94 L N 2.143 123.269 121.223 -0.162 0.000 2.314 94 L HA 0.406 4.746 4.340 0.000 0.000 0.275 94 L C 0.939 177.534 176.870 -0.459 0.000 1.068 94 L CA -0.006 54.600 54.840 -0.390 0.000 0.894 94 L CB 1.123 42.830 42.059 -0.586 0.000 1.275 94 L HN 0.128 nan 8.230 nan 0.000 0.432 95 Q N 0.525 120.151 119.800 -0.291 0.000 2.200 95 Q HA 0.112 4.452 4.340 0.000 0.000 0.197 95 Q C 0.363 176.257 176.000 -0.178 0.000 0.953 95 Q CA 0.935 56.641 55.803 -0.161 0.000 0.851 95 Q CB 0.491 29.179 28.738 -0.083 0.000 0.938 95 Q HN 0.652 nan 8.270 nan 0.000 0.488 96 T N -1.580 112.850 114.554 -0.207 0.000 2.906 96 T HA 0.596 4.946 4.350 0.000 0.000 0.302 96 T C -0.791 173.800 174.700 -0.181 0.000 1.002 96 T CA -0.718 61.302 62.100 -0.134 0.000 0.988 96 T CB 1.271 70.103 68.868 -0.059 0.000 0.972 96 T HN -0.149 nan 8.240 nan 0.000 0.447 97 V N 3.990 123.791 119.914 -0.188 0.000 2.370 97 V HA 0.474 4.594 4.120 0.000 0.000 0.283 97 V C 0.441 176.526 176.094 -0.016 0.000 1.023 97 V CA -0.552 61.663 62.300 -0.140 0.000 0.857 97 V CB 1.785 33.489 31.823 -0.197 0.000 0.985 97 V HN 1.052 nan 8.190 nan 0.000 0.443 98 T N 6.785 121.337 114.554 -0.004 0.000 2.733 98 T HA 0.445 4.795 4.350 0.000 0.000 0.294 98 T C -0.288 174.462 174.700 0.082 0.000 0.956 98 T CA -0.178 61.947 62.100 0.041 0.000 0.987 98 T CB 0.633 69.519 68.868 0.030 0.000 0.920 98 T HN 0.263 nan 8.240 nan 0.000 0.470 99 L N 4.701 125.999 121.223 0.126 0.000 2.326 99 L HA 0.510 4.850 4.340 0.000 0.000 0.278 99 L C -0.693 176.413 176.870 0.394 0.000 1.092 99 L CA -0.179 54.799 54.840 0.230 0.000 0.810 99 L CB 0.699 42.803 42.059 0.074 0.000 1.153 99 L HN 0.519 nan 8.230 nan 0.000 0.439 100 L N 5.395 126.824 121.223 0.342 0.000 2.334 100 L HA 0.680 5.020 4.340 0.000 0.000 0.276 100 L C -0.780 176.079 176.870 -0.018 0.000 1.014 100 L CA -0.174 54.768 54.840 0.170 0.000 0.815 100 L CB 1.719 43.829 42.059 0.085 0.000 1.268 100 L HN 0.460 nan 8.230 nan 0.000 0.428 101 L N 3.165 124.237 121.223 -0.251 0.000 2.549 101 L HA 0.542 4.882 4.340 0.000 0.000 0.259 101 L C -1.462 175.244 176.870 -0.273 0.000 0.934 101 L CA -0.525 54.041 54.840 -0.457 0.000 0.865 101 L CB 1.968 43.303 42.059 -1.206 0.000 1.352 101 L HN 0.676 nan 8.230 nan 0.000 0.410 102 K N 4.191 124.479 120.400 -0.187 0.000 2.565 102 K HA 0.840 5.160 4.320 0.000 0.000 0.249 102 K C -1.957 174.583 176.600 -0.100 0.000 0.958 102 K CA -0.322 55.896 56.287 -0.115 0.000 0.806 102 K CB 2.078 34.539 32.500 -0.066 0.000 1.194 102 K HN 0.649 nan 8.250 nan 0.000 0.434 103 A N 3.776 126.543 122.820 -0.089 0.000 2.449 103 A HA 0.605 4.925 4.320 0.000 0.000 0.302 103 A C -1.352 176.204 177.584 -0.047 0.000 1.048 103 A CA -0.689 51.307 52.037 -0.067 0.000 0.708 103 A CB 1.601 20.555 19.000 -0.076 0.000 1.274 103 A HN 0.774 nan 8.150 nan 0.000 0.410 104 E N 0.243 120.422 120.200 -0.035 0.000 2.336 104 E HA 0.603 4.953 4.350 0.000 0.000 0.267 104 E C 0.421 177.009 176.600 -0.020 0.000 0.906 104 E CA 0.016 56.401 56.400 -0.025 0.000 0.781 104 E CB 2.206 31.893 29.700 -0.021 0.000 1.261 104 E HN 1.729 nan 8.360 nan 0.000 0.436 105 G N 2.091 110.882 108.800 -0.015 0.000 2.645 105 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 105 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 105 G C -2.201 172.694 174.900 -0.009 0.000 1.322 105 G CA -0.749 44.344 45.100 -0.011 0.000 0.898 105 G HN 0.482 nan 8.290 nan 0.000 0.573 106 P HA 0.139 nan 4.420 nan 0.000 0.292 106 P C 0.118 177.414 177.300 -0.007 0.000 1.493 106 P CA 1.389 64.487 63.100 -0.003 0.000 0.786 106 P CB -0.508 31.191 31.700 -0.002 0.000 1.716 107 K N -0.504 119.888 120.400 -0.012 0.000 2.318 107 K HA 0.363 4.683 4.320 0.000 0.000 0.249 107 K C -0.660 175.924 176.600 -0.026 0.000 0.942 107 K CA -0.896 55.378 56.287 -0.021 0.000 0.808 107 K CB 1.783 34.267 32.500 -0.026 0.000 1.189 107 K HN -0.196 nan 8.250 nan 0.000 0.428 108 E N 2.325 122.497 120.200 -0.048 0.000 2.229 108 E HA 0.152 4.502 4.350 0.000 0.000 0.283 108 E C -1.031 175.504 176.600 -0.109 0.000 1.030 108 E CA -0.744 55.600 56.400 -0.093 0.000 0.836 108 E CB 1.330 30.938 29.700 -0.154 0.000 1.068 108 E HN 0.388 nan 8.360 nan 0.000 0.401 109 V N 6.514 126.373 119.914 -0.092 0.000 2.368 109 V HA 0.179 4.299 4.120 0.000 0.000 0.266 109 V C 0.321 176.381 176.094 -0.056 0.000 1.045 109 V CA -0.302 61.961 62.300 -0.061 0.000 0.899 109 V CB 0.689 32.495 31.823 -0.028 0.000 1.006 109 V HN 0.547 nan 8.190 nan 0.000 0.470 110 K N 3.035 123.412 120.400 -0.038 0.000 2.211 110 K HA 0.643 4.963 4.320 0.000 0.000 0.237 110 K C 1.241 177.919 176.600 0.130 0.000 1.002 110 K CA -0.303 55.993 56.287 0.014 0.000 0.885 110 K CB 1.884 34.373 32.500 -0.018 0.000 1.136 110 K HN 0.492 nan 8.250 nan 0.000 0.448 111 A N 1.308 124.235 122.820 0.179 0.000 2.070 111 A HA -0.163 4.157 4.320 0.000 0.000 0.220 111 A C 1.841 179.602 177.584 0.294 0.000 1.159 111 A CA 1.186 53.402 52.037 0.300 0.000 0.656 111 A CB -0.445 18.639 19.000 0.139 0.000 0.800 111 A HN 0.719 nan 8.150 nan 0.000 0.453 112 R N -0.135 120.461 120.500 0.160 0.000 2.237 112 R HA -0.110 4.230 4.340 0.000 0.000 0.219 112 R C 0.209 176.589 176.300 0.133 0.000 1.080 112 R CA 1.642 57.817 56.100 0.124 0.000 0.995 112 R CB -0.801 29.541 30.300 0.069 0.000 0.875 112 R HN 0.324 nan 8.270 nan 0.000 0.462 113 D N 0.323 120.798 120.400 0.124 0.000 2.371 113 D HA 0.040 4.680 4.640 0.000 0.000 0.221 113 D C -0.378 175.929 176.300 0.012 0.000 0.986 113 D CA 0.429 54.450 54.000 0.035 0.000 0.899 113 D CB -0.115 40.660 40.800 -0.041 0.000 0.902 113 D HN 0.066 nan 8.370 nan 0.000 0.530 114 F N 1.067 121.029 119.950 0.019 0.000 2.495 114 F HA 0.125 4.652 4.527 0.000 0.000 0.365 114 F C 0.543 176.357 175.800 0.023 0.000 1.090 114 F CA -1.261 56.754 58.000 0.025 0.000 1.235 114 F CB 0.368 39.388 39.000 0.034 0.000 1.119 114 F HN -0.149 nan 8.300 nan 0.000 0.562 115 L N 4.875 126.187 121.223 0.150 0.000 2.540 115 L HA 0.343 4.683 4.340 0.000 0.000 0.276 115 L C -2.618 174.328 176.870 0.126 0.000 1.212 115 L CA -1.793 53.109 54.840 0.103 0.000 0.893 115 L CB -0.992 41.105 42.059 0.063 0.000 1.138 115 L HN 0.274 nan 8.230 nan 0.000 0.491 116 P HA 0.195 nan 4.420 nan 0.000 0.267 116 P C -0.885 176.457 177.300 0.069 0.000 1.200 116 P CA -0.150 62.998 63.100 0.081 0.000 0.772 116 P CB 0.820 32.556 31.700 0.060 0.000 0.855 117 V N 2.393 122.347 119.914 0.067 0.000 2.540 117 V HA 0.376 4.496 4.120 0.000 0.000 0.302 117 V C 1.241 177.362 176.094 0.044 0.000 1.035 117 V CA -0.153 62.177 62.300 0.051 0.000 0.873 117 V CB 1.163 33.018 31.823 0.052 0.000 0.992 117 V HN 0.716 nan 8.190 nan 0.000 0.428 118 A N 3.253 126.091 122.820 0.030 0.000 1.873 118 A HA -0.235 4.085 4.320 0.000 0.000 0.219 118 A C 1.450 179.054 177.584 0.034 0.000 1.269 118 A CA 2.650 54.703 52.037 0.026 0.000 0.671 118 A CB -0.411 18.596 19.000 0.013 0.000 0.842 118 A HN 0.845 nan 8.150 nan 0.000 0.460 119 D N -1.540 118.879 120.400 0.033 0.000 2.328 119 D HA 0.274 4.914 4.640 0.000 0.000 0.221 119 D C -0.173 176.189 176.300 0.103 0.000 1.072 119 D CA 0.153 54.185 54.000 0.052 0.000 0.850 119 D CB 0.470 41.288 40.800 0.031 0.000 0.922 119 D HN 0.160 nan 8.370 nan 0.000 0.516 120 V N 0.623 120.601 119.914 0.107 0.000 2.667 120 V HA 0.364 4.484 4.120 0.000 0.000 0.308 120 V C -0.845 175.312 176.094 0.105 0.000 1.048 120 V CA -0.687 61.714 62.300 0.168 0.000 0.928 120 V CB 2.654 34.601 31.823 0.206 0.000 1.004 120 V HN -0.021 nan 8.190 nan 0.000 0.444 121 E N 5.106 125.359 120.200 0.089 0.000 2.272 121 E HA 0.510 4.860 4.350 0.000 0.000 0.269 121 E C -1.558 175.054 176.600 0.021 0.000 0.877 121 E CA -0.729 55.700 56.400 0.048 0.000 0.755 121 E CB 1.984 31.706 29.700 0.038 0.000 1.192 121 E HN 0.670 nan 8.360 nan 0.000 0.422 122 I N 5.613 126.192 120.570 0.015 0.000 2.307 122 I HA 0.107 4.277 4.170 0.000 0.000 0.289 122 I C 0.900 177.019 176.117 0.003 0.000 1.021 122 I CA -0.609 60.686 61.300 -0.007 0.000 1.224 122 I CB 1.181 39.175 38.000 -0.011 0.000 1.376 122 I HN 0.672 nan 8.210 nan 0.000 0.470 123 M N 3.558 123.155 119.600 -0.004 0.000 2.558 123 M HA 0.052 4.532 4.480 0.000 0.000 0.255 123 M C 0.715 177.023 176.300 0.014 0.000 1.113 123 M CA 0.756 56.060 55.300 0.008 0.000 1.097 123 M CB -0.953 31.650 32.600 0.005 0.000 1.426 123 M HN 0.421 nan 8.290 nan 0.000 0.488 124 N N 1.284 119.988 118.700 0.007 0.000 2.908 124 N HA 0.192 4.932 4.740 0.000 0.000 0.316 124 N C -2.090 173.437 175.510 0.029 0.000 1.619 124 N CA -1.686 51.374 53.050 0.017 0.000 1.045 124 N CB 0.752 39.243 38.487 0.007 0.000 1.357 124 N HN 0.001 nan 8.380 nan 0.000 0.501 125 P HA -0.041 nan 4.420 nan 0.000 0.213 125 P C 0.853 178.183 177.300 0.051 0.000 1.170 125 P CA 0.921 64.051 63.100 0.049 0.000 0.893 125 P CB 0.445 32.170 31.700 0.042 0.000 0.784 126 D N -0.607 119.817 120.400 0.040 0.000 2.378 126 D HA -0.020 4.620 4.640 0.000 0.000 0.227 126 D C 0.619 176.947 176.300 0.046 0.000 1.012 126 D CA 0.014 54.033 54.000 0.033 0.000 0.905 126 D CB -0.510 40.307 40.800 0.028 0.000 0.895 126 D HN 0.016 nan 8.370 nan 0.000 0.532 127 L N 0.798 122.059 121.223 0.063 0.000 2.514 127 L HA 0.057 4.397 4.340 0.000 0.000 0.280 127 L C -0.207 176.740 176.870 0.128 0.000 1.223 127 L CA 0.049 54.943 54.840 0.090 0.000 0.864 127 L CB 0.284 42.390 42.059 0.079 0.000 1.118 127 L HN -0.033 nan 8.230 nan 0.000 0.494 128 H N 4.194 123.292 119.070 0.046 0.000 2.652 128 H HA 0.323 4.879 4.556 0.000 0.000 0.298 128 H C 0.559 175.920 175.328 0.054 0.000 1.076 128 H CA -0.821 55.254 56.048 0.046 0.000 1.360 128 H CB 0.800 30.582 29.762 0.033 0.000 1.421 128 H HN 0.704 nan 8.280 nan 0.000 0.464 129 I N 3.248 124.030 120.570 0.354 0.000 2.512 129 I HA 0.283 4.453 4.170 0.000 0.000 0.247 129 I C 0.999 177.294 176.117 0.297 0.000 1.094 129 I CA 0.688 62.147 61.300 0.265 0.000 1.427 129 I CB -0.937 37.176 38.000 0.189 0.000 1.149 129 I HN 0.568 nan 8.210 nan 0.000 0.438 130 A N -0.165 122.876 122.820 0.368 0.000 2.586 130 A HA 0.665 4.985 4.320 0.000 0.000 0.290 130 A C -0.902 176.877 177.584 0.325 0.000 1.086 130 A CA -0.349 51.851 52.037 0.272 0.000 0.665 130 A CB 0.784 19.852 19.000 0.114 0.000 1.279 130 A HN 0.038 nan 8.150 nan 0.000 0.423 131 T N 1.586 116.283 114.554 0.240 0.000 2.842 131 T HA 0.540 4.890 4.350 0.000 0.000 0.308 131 T C -0.874 173.869 174.700 0.072 0.000 1.041 131 T CA -0.033 62.166 62.100 0.166 0.000 0.964 131 T CB 0.092 69.061 68.868 0.168 0.000 0.972 131 T HN 0.400 nan 8.240 nan 0.000 0.460 132 L N 3.153 124.400 121.223 0.041 0.000 2.275 132 L HA 0.429 4.769 4.340 0.000 0.000 0.288 132 L C 1.495 178.373 176.870 0.013 0.000 1.046 132 L CA -0.132 54.719 54.840 0.018 0.000 0.805 132 L CB 1.106 43.167 42.059 0.003 0.000 1.193 132 L HN 0.633 nan 8.230 nan 0.000 0.426 133 E N 2.400 122.606 120.200 0.010 0.000 2.025 133 E HA 0.115 4.465 4.350 0.000 0.000 0.198 133 E C -0.298 176.304 176.600 0.003 0.000 0.955 133 E CA 0.518 56.923 56.400 0.008 0.000 0.862 133 E CB 0.528 30.233 29.700 0.008 0.000 0.837 133 E HN 0.559 nan 8.360 nan 0.000 0.488 134 E N -1.750 118.450 120.200 0.001 0.000 2.366 134 E HA 0.292 4.642 4.350 0.000 0.000 0.278 134 E C -0.537 176.061 176.600 -0.004 0.000 0.923 134 E CA 0.038 56.437 56.400 -0.002 0.000 0.761 134 E CB 1.828 31.527 29.700 -0.001 0.000 1.231 134 E HN 0.599 nan 8.360 nan 0.000 0.443 135 G N 1.671 110.467 108.800 -0.006 0.000 2.296 135 G HA2 -0.279 3.681 3.960 0.000 0.000 0.282 135 G HA3 -0.279 3.681 3.960 0.000 0.000 0.282 135 G C 0.510 175.405 174.900 -0.009 0.000 1.014 135 G CA 0.445 45.541 45.100 -0.007 0.000 0.812 135 G HN 0.572 nan 8.290 nan 0.000 0.508 136 G N -0.214 108.581 108.800 -0.010 0.000 2.391 136 G HA2 0.527 4.487 3.960 0.000 0.000 0.305 136 G HA3 0.527 4.487 3.960 0.000 0.000 0.305 136 G C 0.188 175.078 174.900 -0.017 0.000 1.072 136 G CA -0.647 44.446 45.100 -0.012 0.000 1.016 136 G HN 0.433 nan 8.290 nan 0.000 0.418 137 R N 2.353 122.841 120.500 -0.021 0.000 2.275 137 R HA 0.306 4.646 4.340 0.000 0.000 0.326 137 R C -1.327 174.953 176.300 -0.034 0.000 0.973 137 R CA -0.797 55.287 56.100 -0.025 0.000 0.854 137 R CB 1.513 31.800 30.300 -0.022 0.000 1.156 137 R HN 0.350 nan 8.270 nan 0.000 0.487 138 L N 3.708 124.907 121.223 -0.039 0.000 2.372 138 L HA 0.411 4.751 4.340 0.000 0.000 0.273 138 L C -1.249 175.586 176.870 -0.057 0.000 0.989 138 L CA -0.418 54.392 54.840 -0.049 0.000 0.841 138 L CB 1.440 43.471 42.059 -0.046 0.000 1.225 138 L HN 0.418 nan 8.230 nan 0.000 0.414 139 N N 6.832 125.504 118.700 -0.046 0.000 2.531 139 N HA 0.575 5.315 4.740 0.000 0.000 0.268 139 N C -1.232 174.278 175.510 0.000 0.000 1.023 139 N CA -0.285 52.747 53.050 -0.030 0.000 0.896 139 N CB 1.217 39.703 38.487 -0.002 0.000 1.233 139 N HN 0.761 nan 8.380 nan 0.000 0.512 140 M N 0.658 120.252 119.600 -0.010 0.000 2.658 140 M HA 0.641 5.121 4.480 0.000 0.000 0.295 140 M C -1.297 175.070 176.300 0.111 0.000 1.248 140 M CA -0.685 54.653 55.300 0.063 0.000 0.843 140 M CB 2.504 35.124 32.600 0.033 0.000 1.749 140 M HN 0.065 nan 8.290 nan 0.000 0.464 141 E N 1.899 122.216 120.200 0.195 0.000 2.279 141 E HA 0.451 4.801 4.350 0.000 0.000 0.252 141 E C -1.024 175.699 176.600 0.204 0.000 0.894 141 E CA -0.906 55.608 56.400 0.190 0.000 0.785 141 E CB 2.483 32.264 29.700 0.136 0.000 1.237 141 E HN 0.606 nan 8.360 nan 0.000 0.418 142 V N 1.318 121.386 119.914 0.257 0.000 2.350 142 V HA 0.550 4.670 4.120 0.000 0.000 0.276 142 V C -0.013 176.151 176.094 0.116 0.000 1.028 142 V CA -0.920 61.494 62.300 0.190 0.000 0.860 142 V CB 1.037 32.999 31.823 0.232 0.000 0.990 142 V HN 0.571 nan 8.190 nan 0.000 0.453 143 R N 5.112 125.659 120.500 0.077 0.000 2.738 143 R HA 0.652 4.992 4.340 0.000 0.000 0.268 143 R C -0.937 175.400 176.300 0.063 0.000 1.062 143 R CA 0.185 56.317 56.100 0.052 0.000 1.158 143 R CB 1.088 31.401 30.300 0.021 0.000 1.046 143 R HN 0.747 nan 8.270 nan 0.000 0.493 144 V N 2.559 122.530 119.914 0.096 0.000 2.777 144 V HA 0.404 4.524 4.120 0.000 0.000 0.306 144 V C -1.029 175.232 176.094 0.279 0.000 1.112 144 V CA -0.813 61.596 62.300 0.183 0.000 0.917 144 V CB 2.111 34.077 31.823 0.238 0.000 1.018 144 V HN 0.921 nan 8.190 nan 0.000 0.426 145 D N 1.301 121.922 120.400 0.368 0.000 2.566 145 D HA 0.575 5.215 4.640 0.000 0.000 0.254 145 D C -0.798 175.755 176.300 0.422 0.000 1.090 145 D CA -0.754 53.480 54.000 0.391 0.000 1.034 145 D CB 1.907 42.890 40.800 0.305 0.000 1.434 145 D HN 0.385 nan 8.370 nan 0.000 0.509 146 R N 0.789 121.418 120.500 0.215 0.000 2.310 146 R HA 0.713 5.053 4.340 0.000 0.000 0.324 146 R C -0.652 175.344 176.300 -0.506 0.000 0.955 146 R CA -0.332 55.739 56.100 -0.049 0.000 0.830 146 R CB 0.754 31.157 30.300 0.172 0.000 1.154 146 R HN 0.633 nan 8.270 nan 0.000 0.458 147 G N 1.437 109.448 108.800 -1.316 0.000 2.911 147 G HA2 0.562 4.522 3.960 0.000 0.000 0.299 147 G HA3 0.562 4.522 3.960 0.000 0.000 0.299 147 G C -1.554 172.715 174.900 -1.051 0.000 1.283 147 G CA -0.344 43.806 45.100 -1.584 0.000 0.805 147 G HN 0.326 nan 8.290 nan 0.000 0.548 148 V N -0.653 118.980 119.914 -0.467 0.000 2.808 148 V HA 0.855 4.975 4.120 0.000 0.000 0.308 148 V C 0.864 177.151 176.094 0.321 0.000 1.099 148 V CA 0.203 62.516 62.300 0.021 0.000 0.920 148 V CB 0.524 32.355 31.823 0.014 0.000 1.014 148 V HN 2.495 nan 8.190 nan 0.000 0.425 149 G N 2.619 111.616 108.800 0.329 0.000 2.553 149 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 149 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 149 G C -0.887 174.221 174.900 0.347 0.000 1.277 149 G CA 0.542 45.823 45.100 0.301 0.000 0.910 149 G HN 1.893 nan 8.290 nan 0.000 0.576 150 Y N -0.213 120.155 120.300 0.113 0.000 2.352 150 Y HA 0.626 5.176 4.550 0.000 0.000 0.339 150 Y C -0.188 175.718 175.900 0.010 0.000 0.992 150 Y CA -0.901 57.209 58.100 0.016 0.000 1.100 150 Y CB 1.938 40.398 38.460 -0.000 0.000 1.192 150 Y HN 0.603 nan 8.280 nan 0.000 0.458 151 V N 8.521 128.176 119.914 -0.432 0.000 2.419 151 V HA 0.338 4.458 4.120 0.000 0.000 0.287 151 V C -2.394 173.296 176.094 -0.673 0.000 1.017 151 V CA -2.111 59.982 62.300 -0.345 0.000 0.844 151 V CB 1.329 33.094 31.823 -0.097 0.000 1.011 151 V HN 0.745 nan 8.190 nan 0.000 0.429 152 P HA 0.066 nan 4.420 nan 0.000 0.265 152 P C 0.864 177.842 177.300 -0.538 0.000 1.187 152 P CA 0.209 63.019 63.100 -0.482 0.000 0.766 152 P CB 0.852 32.467 31.700 -0.142 0.000 0.820 153 A N 3.214 125.764 122.820 -0.450 0.000 2.024 153 A HA -0.237 4.083 4.320 0.000 0.000 0.220 153 A C 1.754 179.167 177.584 -0.285 0.000 1.164 153 A CA 1.753 53.531 52.037 -0.431 0.000 0.643 153 A CB -0.935 17.987 19.000 -0.130 0.000 0.806 153 A HN 0.562 nan 8.150 nan 0.000 0.451 154 E N 0.006 120.096 120.200 -0.184 0.000 2.107 154 E HA -0.094 4.256 4.350 0.000 0.000 0.191 154 E C 2.023 178.577 176.600 -0.076 0.000 0.982 154 E CA 0.987 57.340 56.400 -0.078 0.000 0.809 154 E CB -0.063 29.616 29.700 -0.035 0.000 0.756 154 E HN 0.354 nan 8.360 nan 0.000 0.459 155 K N 0.404 120.721 120.400 -0.137 0.000 2.026 155 K HA -0.148 4.172 4.320 0.000 0.000 0.208 155 K C 2.234 178.833 176.600 -0.003 0.000 1.048 155 K CA 1.890 58.134 56.287 -0.071 0.000 0.929 155 K CB -0.495 31.956 32.500 -0.081 0.000 0.713 155 K HN 0.599 nan 8.250 nan 0.000 0.439 156 H N -1.476 117.595 119.070 0.002 0.000 2.370 156 H HA 0.124 4.680 4.556 0.000 0.000 0.304 156 H C 0.704 176.040 175.328 0.013 0.000 1.055 156 H CA 0.418 56.476 56.048 0.016 0.000 1.373 156 H CB -0.233 29.544 29.762 0.024 0.000 1.423 156 H HN 0.173 nan 8.280 nan 0.000 0.533 157 G N 3.314 112.360 108.800 0.410 0.000 2.342 157 G HA2 -0.225 3.735 3.960 0.000 0.000 0.267 157 G HA3 -0.225 3.735 3.960 0.000 0.000 0.267 157 G C -0.286 174.686 174.900 0.121 0.000 0.922 157 G CA 0.233 45.465 45.100 0.220 0.000 1.342 157 G HN 0.320 nan 8.290 nan 0.000 0.430 158 I N 0.819 121.416 120.570 0.044 0.000 2.575 158 I HA 0.314 4.484 4.170 0.000 0.000 0.285 158 I C 0.793 176.904 176.117 -0.010 0.000 1.085 158 I CA -0.371 60.892 61.300 -0.062 0.000 1.403 158 I CB 1.355 39.234 38.000 -0.202 0.000 1.409 158 I HN 0.414 nan 8.210 nan 0.000 0.557 159 K N 4.214 124.607 120.400 -0.012 0.000 2.753 159 K HA 0.186 4.506 4.320 0.000 0.000 0.185 159 K C 0.116 176.708 176.600 -0.014 0.000 1.071 159 K CA -0.449 55.838 56.287 0.000 0.000 0.999 159 K CB 0.935 33.440 32.500 0.007 0.000 1.244 159 K HN 0.472 nan 8.250 nan 0.000 0.594 160 D N 0.902 121.291 120.400 -0.018 0.000 2.202 160 D HA -0.069 4.571 4.640 0.000 0.000 0.214 160 D C 0.257 176.515 176.300 -0.070 0.000 0.967 160 D CA 0.613 54.587 54.000 -0.042 0.000 0.871 160 D CB 0.307 41.082 40.800 -0.042 0.000 1.020 160 D HN 0.170 nan 8.370 nan 0.000 0.474 161 R N 0.016 120.477 120.500 -0.066 0.000 2.686 161 R HA 0.407 4.747 4.340 0.000 0.000 0.286 161 R C 1.440 177.760 176.300 0.032 0.000 0.969 161 R CA -0.567 55.472 56.100 -0.103 0.000 0.898 161 R CB 1.883 31.944 30.300 -0.399 0.000 1.183 161 R HN 0.079 nan 8.270 nan 0.000 0.456 162 I N 0.387 120.979 120.570 0.038 0.000 2.423 162 I HA -0.207 3.963 4.170 0.000 0.000 0.254 162 I C 0.488 176.672 176.117 0.113 0.000 1.151 162 I CA 1.569 62.908 61.300 0.065 0.000 1.421 162 I CB -0.159 37.870 38.000 0.049 0.000 1.079 162 I HN 0.578 nan 8.210 nan 0.000 0.431 163 N N 1.510 120.336 118.700 0.209 0.000 2.322 163 N HA 0.316 5.056 4.740 0.000 0.000 0.194 163 N C 0.644 176.246 175.510 0.153 0.000 1.126 163 N CA 0.001 53.156 53.050 0.174 0.000 0.845 163 N CB 0.303 38.897 38.487 0.178 0.000 0.976 163 N HN 0.457 nan 8.380 nan 0.000 0.475 164 A N 1.486 124.458 122.820 0.253 0.000 2.346 164 A HA 0.495 4.815 4.320 0.000 0.000 0.252 164 A C 0.151 177.775 177.584 0.067 0.000 1.089 164 A CA -0.284 51.873 52.037 0.201 0.000 0.797 164 A CB 0.154 19.286 19.000 0.221 0.000 1.047 164 A HN 0.326 nan 8.150 nan 0.000 0.494 165 I N -1.709 118.880 120.570 0.032 0.000 2.466 165 I HA 0.565 4.735 4.170 0.000 0.000 0.289 165 I C -2.990 173.137 176.117 0.018 0.000 1.026 165 I CA -2.554 58.742 61.300 -0.007 0.000 1.078 165 I CB 2.160 40.118 38.000 -0.070 0.000 1.249 165 I HN 0.220 nan 8.210 nan 0.000 0.429 166 P HA 0.314 nan 4.420 nan 0.000 0.274 166 P C -0.759 176.592 177.300 0.086 0.000 1.237 166 P CA -0.256 62.906 63.100 0.103 0.000 0.793 166 P CB 1.245 33.060 31.700 0.192 0.000 0.977 167 V N 1.413 121.403 119.914 0.127 0.000 2.914 167 V HA 0.263 4.383 4.120 0.000 0.000 0.314 167 V C -0.443 175.650 176.094 -0.002 0.000 1.084 167 V CA -0.781 61.542 62.300 0.038 0.000 0.963 167 V CB 2.019 33.849 31.823 0.011 0.000 1.025 167 V HN 0.450 nan 8.190 nan 0.000 0.432 168 D N 2.395 122.723 120.400 -0.120 0.000 2.424 168 D HA 0.366 5.006 4.640 0.000 0.000 0.244 168 D C 0.204 176.313 176.300 -0.319 0.000 1.134 168 D CA 0.157 53.983 54.000 -0.290 0.000 0.881 168 D CB 1.234 41.862 40.800 -0.287 0.000 1.191 168 D HN 0.752 nan 8.370 nan 0.000 0.445 169 A N 1.695 124.219 122.820 -0.492 0.000 2.302 169 A HA 0.429 4.749 4.320 0.000 0.000 0.295 169 A C 0.160 177.360 177.584 -0.640 0.000 1.235 169 A CA -0.753 50.880 52.037 -0.674 0.000 0.876 169 A CB 0.217 18.679 19.000 -0.896 0.000 1.133 169 A HN 0.410 nan 8.150 nan 0.000 0.533 170 V N 0.811 120.438 119.914 -0.480 0.000 2.220 170 V HA 0.433 4.553 4.120 0.000 0.000 0.265 170 V C -0.174 175.861 176.094 -0.099 0.000 1.078 170 V CA -0.241 61.946 62.300 -0.189 0.000 0.872 170 V CB -0.691 31.095 31.823 -0.063 0.000 1.121 170 V HN 0.662 nan 8.190 nan 0.000 0.460 171 F N 1.382 121.363 119.950 0.051 0.000 2.743 171 F HA 0.275 4.802 4.527 0.000 0.000 0.297 171 F C 1.768 177.591 175.800 0.039 0.000 1.131 171 F CA 0.308 58.331 58.000 0.039 0.000 1.426 171 F CB 0.135 39.163 39.000 0.048 0.000 1.116 171 F HN 0.537 nan 8.300 nan 0.000 0.583 172 S N 1.685 117.516 115.700 0.219 0.000 2.448 172 S HA 0.189 4.659 4.470 0.000 0.000 0.279 172 S C -1.588 173.082 174.600 0.117 0.000 1.195 172 S CA -1.338 56.953 58.200 0.152 0.000 1.051 172 S CB 0.803 64.080 63.200 0.128 0.000 0.948 172 S HN -0.113 nan 8.310 nan 0.000 0.493 173 P HA -0.004 nan 4.420 nan 0.000 0.225 173 P C -0.278 177.081 177.300 0.099 0.000 1.148 173 P CA 0.420 63.568 63.100 0.079 0.000 0.779 173 P CB 0.072 31.803 31.700 0.053 0.000 0.780 174 V N 1.336 121.317 119.914 0.112 0.000 2.408 174 V HA 0.119 4.239 4.120 0.000 0.000 0.267 174 V C 1.730 177.906 176.094 0.137 0.000 1.047 174 V CA 0.020 62.406 62.300 0.143 0.000 0.937 174 V CB 0.844 32.753 31.823 0.143 0.000 0.999 174 V HN 0.047 nan 8.190 nan 0.000 0.472 175 R N 3.583 124.178 120.500 0.158 0.000 2.055 175 R HA 0.080 4.420 4.340 0.000 0.000 0.228 175 R C 0.520 176.862 176.300 0.070 0.000 1.143 175 R CA 1.064 57.224 56.100 0.100 0.000 0.945 175 R CB 0.180 30.534 30.300 0.089 0.000 0.841 175 R HN 0.800 nan 8.270 nan 0.000 0.429 176 R N -1.080 119.504 120.500 0.140 0.000 2.739 176 R HA 0.525 4.865 4.340 0.000 0.000 0.271 176 R C -1.310 175.212 176.300 0.371 0.000 1.010 176 R CA -0.805 55.347 56.100 0.086 0.000 0.897 176 R CB 1.660 31.809 30.300 -0.253 0.000 1.236 176 R HN -0.194 nan 8.270 nan 0.000 0.466 177 V N 0.162 120.256 119.914 0.300 0.000 2.864 177 V HA 0.956 5.076 4.120 0.000 0.000 0.314 177 V C -0.687 175.670 176.094 0.438 0.000 1.073 177 V CA -0.466 62.080 62.300 0.411 0.000 0.956 177 V CB 1.813 33.802 31.823 0.276 0.000 1.023 177 V HN 1.039 nan 8.190 nan 0.000 0.435 178 A N 3.682 126.820 122.820 0.530 0.000 2.512 178 A HA 0.830 5.150 4.320 0.000 0.000 0.294 178 A C -1.241 176.642 177.584 0.499 0.000 1.054 178 A CA -0.485 51.834 52.037 0.471 0.000 0.756 178 A CB 1.138 20.431 19.000 0.487 0.000 1.293 178 A HN 1.230 nan 8.150 nan 0.000 0.395 179 F N 0.595 120.636 119.950 0.152 0.000 2.565 179 F HA 0.842 5.369 4.527 -0.000 0.000 0.313 179 F C -0.341 175.518 175.800 0.098 0.000 1.091 179 F CA -0.875 57.200 58.000 0.125 0.000 0.915 179 F CB 1.822 40.894 39.000 0.120 0.000 1.208 179 F HN 0.464 nan 8.300 nan 0.000 0.453 180 Q N 2.690 122.561 119.800 0.119 0.000 2.353 180 Q HA 0.552 4.892 4.340 0.000 0.000 0.268 180 Q C -1.234 174.811 176.000 0.075 0.000 1.045 180 Q CA -1.139 54.669 55.803 0.009 0.000 0.811 180 Q CB 3.040 31.798 28.738 0.033 0.000 1.305 180 Q HN 0.701 nan 8.270 nan 0.000 0.447 181 V N 2.393 122.326 119.914 0.030 0.000 2.250 181 V HA 0.148 4.268 4.120 0.000 0.000 0.268 181 V C -0.178 175.938 176.094 0.037 0.000 1.043 181 V CA -0.553 61.789 62.300 0.070 0.000 0.814 181 V CB 0.443 32.319 31.823 0.088 0.000 1.072 181 V HN 0.708 nan 8.190 nan 0.000 0.451 182 E N 1.752 121.975 120.200 0.037 0.000 2.277 182 E HA 0.477 4.827 4.350 0.000 0.000 0.274 182 E C -0.909 175.704 176.600 0.023 0.000 1.022 182 E CA -0.971 55.442 56.400 0.022 0.000 0.853 182 E CB 1.381 31.092 29.700 0.018 0.000 1.086 182 E HN 0.315 nan 8.360 nan 0.000 0.397 183 D N 1.270 121.678 120.400 0.013 0.000 2.399 183 D HA 0.084 4.724 4.640 0.000 0.000 0.241 183 D C -0.483 175.823 176.300 0.011 0.000 1.133 183 D CA 0.542 54.547 54.000 0.009 0.000 0.890 183 D CB 1.480 42.281 40.800 0.002 0.000 1.201 183 D HN 0.453 nan 8.370 nan 0.000 0.432 184 T N 0.071 114.631 114.554 0.011 0.000 2.900 184 T HA 0.579 4.929 4.350 0.000 0.000 0.295 184 T C -0.845 173.859 174.700 0.006 0.000 1.044 184 T CA -1.083 61.023 62.100 0.010 0.000 0.995 184 T CB 0.951 69.829 68.868 0.017 0.000 1.072 184 T HN 0.454 nan 8.240 nan 0.000 0.473 185 R N 3.243 123.746 120.500 0.005 0.000 2.265 185 R HA 0.724 5.064 4.340 0.000 0.000 0.328 185 R C -1.398 174.904 176.300 0.004 0.000 0.969 185 R CA -0.825 55.276 56.100 0.003 0.000 0.832 185 R CB 0.645 30.946 30.300 0.001 0.000 1.139 185 R HN 0.369 nan 8.270 nan 0.000 0.457 186 L N 4.764 125.989 121.223 0.004 0.000 2.353 186 L HA 0.418 4.758 4.340 0.000 0.000 0.270 186 L C 1.095 177.967 176.870 0.003 0.000 1.003 186 L CA 0.462 55.306 54.840 0.006 0.000 0.862 186 L CB 1.674 43.738 42.059 0.009 0.000 1.221 186 L HN 1.057 nan 8.230 nan 0.000 0.430 187 G N 2.568 111.370 108.800 0.003 0.000 2.805 187 G HA2 -0.473 3.487 3.960 0.000 0.000 0.360 187 G HA3 -0.473 3.487 3.960 0.000 0.000 0.360 187 G C 0.921 175.821 174.900 0.001 0.000 1.164 187 G CA 1.318 46.419 45.100 0.002 0.000 0.954 187 G HN 0.554 nan 8.290 nan 0.000 0.597 188 Q N 0.259 120.060 119.800 0.001 0.000 1.891 188 Q HA 0.147 4.487 4.340 0.000 0.000 0.214 188 Q C 1.722 177.720 176.000 -0.003 0.000 0.995 188 Q CA 1.465 57.268 55.803 -0.001 0.000 0.866 188 Q CB -0.135 28.603 28.738 -0.000 0.000 0.931 188 Q HN 0.455 nan 8.270 nan 0.000 0.422 189 R N 0.948 121.445 120.500 -0.005 0.000 2.368 189 R HA 0.179 4.519 4.340 0.000 0.000 0.302 189 R C 1.053 177.348 176.300 -0.009 0.000 1.002 189 R CA 0.469 56.564 56.100 -0.008 0.000 0.929 189 R CB 1.111 31.404 30.300 -0.013 0.000 1.073 189 R HN 0.605 nan 8.270 nan 0.000 0.464 190 T N -1.878 112.671 114.554 -0.010 0.000 2.851 190 T HA -0.104 4.246 4.350 0.000 0.000 0.262 190 T C 0.670 175.363 174.700 -0.012 0.000 1.043 190 T CA 0.275 62.370 62.100 -0.009 0.000 1.140 190 T CB -0.224 68.640 68.868 -0.008 0.000 0.872 190 T HN 0.637 nan 8.240 nan 0.000 0.446 191 D N 2.992 123.381 120.400 -0.019 0.000 2.402 191 D HA 0.131 4.771 4.640 0.000 0.000 0.268 191 D C -0.274 176.007 176.300 -0.033 0.000 1.294 191 D CA 0.252 54.236 54.000 -0.027 0.000 0.945 191 D CB 0.014 40.791 40.800 -0.037 0.000 1.112 191 D HN 0.473 nan 8.370 nan 0.000 0.517 192 L N 1.685 122.894 121.223 -0.023 0.000 2.513 192 L HA 0.294 4.634 4.340 0.000 0.000 0.261 192 L C -0.889 175.979 176.870 -0.003 0.000 0.945 192 L CA -1.053 53.776 54.840 -0.018 0.000 0.848 192 L CB 2.272 44.330 42.059 -0.002 0.000 1.334 192 L HN 0.130 nan 8.230 nan 0.000 0.407 193 D N 1.994 122.396 120.400 0.004 0.000 2.233 193 D HA 0.304 4.944 4.640 0.000 0.000 0.240 193 D C -0.480 175.860 176.300 0.066 0.000 1.074 193 D CA -0.266 53.757 54.000 0.038 0.000 0.838 193 D CB 1.703 42.535 40.800 0.052 0.000 1.124 193 D HN 0.252 nan 8.370 nan 0.000 0.475 194 K N 3.555 123.996 120.400 0.069 0.000 2.389 194 K HA 0.365 4.685 4.320 0.000 0.000 0.261 194 K C -1.397 175.265 176.600 0.104 0.000 1.014 194 K CA -0.847 55.486 56.287 0.076 0.000 0.920 194 K CB 0.670 33.201 32.500 0.052 0.000 1.149 194 K HN 0.273 nan 8.250 nan 0.000 0.444 195 L N 4.304 125.605 121.223 0.130 0.000 2.264 195 L HA 0.429 4.769 4.340 0.000 0.000 0.289 195 L C -0.895 176.070 176.870 0.158 0.000 1.044 195 L CA 0.414 55.358 54.840 0.173 0.000 0.807 195 L CB 1.399 43.572 42.059 0.191 0.000 1.192 195 L HN 0.712 nan 8.230 nan 0.000 0.425 196 T N 6.674 121.332 114.554 0.172 0.000 2.881 196 T HA 0.628 4.978 4.350 0.000 0.000 0.291 196 T C -0.893 173.932 174.700 0.209 0.000 0.990 196 T CA -0.695 61.489 62.100 0.141 0.000 0.976 196 T CB 0.454 69.363 68.868 0.068 0.000 0.970 196 T HN 0.756 nan 8.240 nan 0.000 0.438 197 L N 2.829 124.191 121.223 0.232 0.000 2.349 197 L HA 0.809 5.149 4.340 0.000 0.000 0.278 197 L C -0.452 176.544 176.870 0.211 0.000 0.996 197 L CA -1.326 53.689 54.840 0.292 0.000 0.825 197 L CB 1.532 43.767 42.059 0.293 0.000 1.243 197 L HN 0.552 nan 8.230 nan 0.000 0.412 198 R N 3.725 124.312 120.500 0.145 0.000 2.265 198 R HA 0.713 5.053 4.340 0.000 0.000 0.319 198 R C -1.087 175.138 176.300 -0.125 0.000 1.006 198 R CA -0.489 55.544 56.100 -0.111 0.000 0.880 198 R CB 1.352 31.524 30.300 -0.214 0.000 1.077 198 R HN 0.498 nan 8.270 nan 0.000 0.454 199 I N 2.112 122.589 120.570 -0.156 0.000 2.474 199 I HA 0.374 4.544 4.170 0.000 0.000 0.294 199 I C -0.481 175.602 176.117 -0.056 0.000 1.005 199 I CA -0.748 60.621 61.300 0.115 0.000 1.113 199 I CB 1.189 39.404 38.000 0.357 0.000 1.289 199 I HN 0.463 nan 8.210 nan 0.000 0.436 200 W N 4.152 125.525 121.300 0.120 0.000 2.627 200 W HA 0.658 5.318 4.660 0.000 0.000 0.339 200 W C -0.820 175.749 176.519 0.084 0.000 1.058 200 W CA -0.614 56.773 57.345 0.070 0.000 1.223 200 W CB 2.457 31.901 29.460 -0.026 0.000 1.389 200 W HN 0.290 nan 8.180 nan 0.000 0.541 201 T N -0.358 114.363 114.554 0.279 0.000 2.933 201 T HA 0.030 4.380 4.350 0.000 0.000 0.305 201 T C 0.749 175.534 174.700 0.141 0.000 1.092 201 T CA -0.677 61.532 62.100 0.183 0.000 1.008 201 T CB 2.039 70.994 68.868 0.145 0.000 1.102 201 T HN 0.517 nan 8.240 nan 0.000 0.469 202 D N 0.739 121.202 120.400 0.105 0.000 2.351 202 D HA -0.004 4.636 4.640 0.000 0.000 0.216 202 D C 1.455 177.788 176.300 0.056 0.000 0.968 202 D CA 1.252 55.296 54.000 0.074 0.000 0.899 202 D CB -0.028 40.804 40.800 0.053 0.000 0.907 202 D HN 0.986 nan 8.370 nan 0.000 0.514 203 G N 0.442 109.276 108.800 0.057 0.000 2.391 203 G HA2 -0.354 3.606 3.960 0.000 0.000 0.204 203 G HA3 -0.354 3.606 3.960 0.000 0.000 0.204 203 G C 1.058 175.968 174.900 0.015 0.000 1.012 203 G CA 0.730 45.853 45.100 0.039 0.000 0.651 203 G HN 0.427 nan 8.290 nan 0.000 0.494 204 S N 0.145 115.842 115.700 -0.004 0.000 2.389 204 S HA -0.015 4.455 4.470 0.000 0.000 0.229 204 S C 1.662 176.245 174.600 -0.028 0.000 1.048 204 S CA 3.527 61.700 58.200 -0.045 0.000 1.117 204 S CB -0.679 62.482 63.200 -0.066 0.000 1.020 204 S HN 1.970 nan 8.310 nan 0.000 0.430 205 V N -2.303 117.611 119.914 0.001 0.000 3.284 205 V HA 0.769 4.889 4.120 0.000 0.000 0.309 205 V C 0.224 176.344 176.094 0.042 0.000 1.190 205 V CA -0.585 61.724 62.300 0.015 0.000 1.038 205 V CB 1.095 32.927 31.823 0.016 0.000 1.198 205 V HN 0.273 nan 8.190 nan 0.000 0.465 206 T N 0.389 114.974 114.554 0.051 0.000 2.950 206 T HA 0.545 4.895 4.350 0.000 0.000 0.288 206 T C -2.071 172.698 174.700 0.115 0.000 1.035 206 T CA -1.334 60.813 62.100 0.078 0.000 1.028 206 T CB 1.808 70.717 68.868 0.069 0.000 1.109 206 T HN 0.691 nan 8.240 nan 0.000 0.514 207 P HA -0.091 nan 4.420 nan 0.000 0.214 207 P C 1.599 179.047 177.300 0.247 0.000 1.163 207 P CA 0.567 63.850 63.100 0.306 0.000 0.889 207 P CB 0.061 31.999 31.700 0.397 0.000 0.790 208 L N 0.345 121.714 121.223 0.243 0.000 1.990 208 L HA -0.238 4.102 4.340 0.000 0.000 0.213 208 L C 2.064 178.900 176.870 -0.057 0.000 1.072 208 L CA 1.998 56.836 54.840 -0.003 0.000 0.755 208 L CB -1.497 40.626 42.059 0.106 0.000 0.889 208 L HN -0.018 nan 8.230 nan 0.000 0.432 209 E N -0.282 119.921 120.200 0.006 0.000 2.049 209 E HA -0.294 4.056 4.350 0.000 0.000 0.198 209 E C 2.165 178.750 176.600 -0.024 0.000 1.007 209 E CA 1.409 57.803 56.400 -0.010 0.000 0.809 209 E CB -0.574 29.132 29.700 0.010 0.000 0.749 209 E HN 0.664 nan 8.360 nan 0.000 0.450 210 A N 1.821 124.642 122.820 0.002 0.000 1.869 210 A HA -0.246 4.074 4.320 0.000 0.000 0.218 210 A C 2.290 179.852 177.584 -0.036 0.000 1.203 210 A CA 1.877 53.919 52.037 0.008 0.000 0.638 210 A CB -0.962 18.073 19.000 0.058 0.000 0.831 210 A HN 0.292 nan 8.150 nan 0.000 0.450 211 L N 0.787 121.954 121.223 -0.093 0.000 2.021 211 L HA -0.268 4.072 4.340 0.000 0.000 0.215 211 L C 1.720 178.502 176.870 -0.146 0.000 1.074 211 L CA 2.828 57.566 54.840 -0.170 0.000 0.760 211 L CB -1.513 40.289 42.059 -0.428 0.000 0.889 211 L HN 0.536 nan 8.230 nan 0.000 0.433 212 N N -0.866 117.749 118.700 -0.142 0.000 2.084 212 N HA -0.213 4.527 4.740 0.000 0.000 0.190 212 N C 1.763 177.218 175.510 -0.092 0.000 1.030 212 N CA 1.703 54.678 53.050 -0.125 0.000 0.849 212 N CB -0.266 38.156 38.487 -0.108 0.000 1.012 212 N HN 0.570 nan 8.380 nan 0.000 0.423 213 Q N 0.511 120.272 119.800 -0.064 0.000 2.096 213 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 213 Q C 2.243 178.219 176.000 -0.040 0.000 0.982 213 Q CA 1.427 57.203 55.803 -0.044 0.000 0.850 213 Q CB -0.211 28.513 28.738 -0.024 0.000 0.901 213 Q HN 0.439 nan 8.270 nan 0.000 0.422 214 A N 1.112 123.907 122.820 -0.042 0.000 1.842 214 A HA -0.216 4.104 4.320 0.000 0.000 0.217 214 A C 2.430 179.983 177.584 -0.050 0.000 1.206 214 A CA 2.173 54.190 52.037 -0.034 0.000 0.630 214 A CB -1.431 17.545 19.000 -0.041 0.000 0.839 214 A HN 0.371 nan 8.150 nan 0.000 0.447 215 V N -2.235 117.630 119.914 -0.082 0.000 2.439 215 V HA -0.272 3.848 4.120 0.000 0.000 0.253 215 V C 2.131 178.169 176.094 -0.094 0.000 1.074 215 V CA 2.764 65.005 62.300 -0.099 0.000 1.076 215 V CB -0.852 30.892 31.823 -0.132 0.000 0.664 215 V HN 0.524 nan 8.190 nan 0.000 0.461 216 E N 0.811 120.959 120.200 -0.086 0.000 2.047 216 E HA -0.100 4.250 4.350 0.000 0.000 0.191 216 E C 2.137 178.689 176.600 -0.079 0.000 0.987 216 E CA 1.994 58.340 56.400 -0.090 0.000 0.799 216 E CB -0.310 29.343 29.700 -0.079 0.000 0.752 216 E HN 0.762 nan 8.360 nan 0.000 0.449 217 I N 0.791 121.342 120.570 -0.032 0.000 2.248 217 I HA -0.305 3.865 4.170 0.000 0.000 0.248 217 I C 2.531 178.706 176.117 0.097 0.000 1.107 217 I CA 0.637 61.958 61.300 0.034 0.000 1.373 217 I CB -0.323 37.735 38.000 0.097 0.000 1.055 217 I HN 0.124 nan 8.210 nan 0.000 0.418 218 L N 1.162 122.401 121.223 0.027 0.000 1.994 218 L HA -0.205 4.135 4.340 0.000 0.000 0.208 218 L C 2.756 179.577 176.870 -0.081 0.000 1.071 218 L CA 1.818 56.657 54.840 -0.003 0.000 0.745 218 L CB -0.755 41.267 42.059 -0.062 0.000 0.892 218 L HN 0.154 nan 8.230 nan 0.000 0.431 219 R N -0.210 120.212 120.500 -0.131 0.000 2.094 219 R HA -0.237 4.103 4.340 0.000 0.000 0.239 219 R C 2.064 178.201 176.300 -0.270 0.000 1.137 219 R CA 2.250 58.239 56.100 -0.185 0.000 0.943 219 R CB -0.557 29.646 30.300 -0.162 0.000 0.850 219 R HN 0.513 nan 8.270 nan 0.000 0.433 220 E N -0.613 119.404 120.200 -0.306 0.000 2.130 220 E HA -0.233 4.117 4.350 0.000 0.000 0.196 220 E C 2.100 178.083 176.600 -1.027 0.000 0.998 220 E CA 1.350 57.431 56.400 -0.533 0.000 0.806 220 E CB -0.203 29.232 29.700 -0.442 0.000 0.738 220 E HN 0.566 nan 8.360 nan 0.000 0.459 221 H N -0.026 118.673 119.070 -0.618 0.000 2.428 221 H HA 0.006 4.562 4.556 0.000 0.000 0.296 221 H C 2.110 177.187 175.328 -0.419 0.000 1.062 221 H CA 0.694 56.438 56.048 -0.508 0.000 1.350 221 H CB 0.164 29.894 29.762 -0.053 0.000 1.403 221 H HN 0.135 nan 8.280 nan 0.000 0.533 222 L N 1.039 122.058 121.223 -0.340 0.000 2.275 222 L HA -0.100 4.240 4.340 0.000 0.000 0.215 222 L C 2.438 179.068 176.870 -0.401 0.000 1.119 222 L CA 1.627 56.167 54.840 -0.500 0.000 0.790 222 L CB -0.898 40.930 42.059 -0.385 0.000 0.919 222 L HN 0.387 nan 8.230 nan 0.000 0.443 223 T N -4.577 109.774 114.554 -0.340 0.000 3.043 223 T HA -0.143 4.207 4.350 0.000 0.000 0.263 223 T C 1.624 176.349 174.700 0.042 0.000 1.094 223 T CA 0.262 62.254 62.100 -0.179 0.000 1.127 223 T CB -0.374 68.364 68.868 -0.216 0.000 0.905 223 T HN 0.128 nan 8.240 nan 0.000 0.490 224 Y N 0.598 120.983 120.300 0.141 0.000 2.680 224 Y HA 0.258 4.808 4.550 0.000 0.000 0.303 224 Y C 0.848 176.983 175.900 0.392 0.000 1.166 224 Y CA -1.219 57.021 58.100 0.233 0.000 1.344 224 Y CB -1.013 37.599 38.460 0.254 0.000 1.002 224 Y HN 0.271 nan 8.280 nan 0.000 0.537 225 F N -1.641 118.390 119.950 0.134 0.000 2.645 225 F HA 0.149 4.676 4.527 0.000 0.000 0.300 225 F C 2.057 177.889 175.800 0.054 0.000 1.115 225 F CA -0.546 57.503 58.000 0.082 0.000 1.355 225 F CB -0.535 38.495 39.000 0.049 0.000 1.026 225 F HN -0.041 nan 8.300 nan 0.000 0.536 226 S N 1.161 117.001 115.700 0.234 0.000 2.325 226 S HA -0.090 4.380 4.470 0.000 0.000 0.213 226 S C 0.838 175.491 174.600 0.089 0.000 1.031 226 S CA 0.528 58.808 58.200 0.134 0.000 0.984 226 S CB -0.625 62.640 63.200 0.108 0.000 0.939 226 S HN 0.572 nan 8.310 nan 0.000 0.438 227 N N 2.407 121.151 118.700 0.074 0.000 2.439 227 N HA 0.390 5.130 4.740 0.000 0.000 0.243 227 N C -2.793 172.731 175.510 0.024 0.000 1.088 227 N CA -1.274 51.801 53.050 0.042 0.000 0.940 227 N CB 0.685 39.194 38.487 0.036 0.000 1.180 227 N HN 0.208 nan 8.380 nan 0.000 0.505 228 P HA 0.088 nan 4.420 nan 0.000 0.271 228 P C -0.592 176.705 177.300 -0.005 0.000 1.244 228 P CA -0.159 62.941 63.100 -0.001 0.000 0.793 228 P CB 0.635 32.336 31.700 0.002 0.000 0.984 229 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 229 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481