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 2cw0_1_L 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N -1.946 119.271 121.223 -0.009 0.000 2.678 2 L HA 0.538 4.878 4.340 0.000 0.000 0.211 2 L C 1.141 178.005 176.870 -0.010 0.000 1.043 2 L CA 0.923 55.758 54.840 -0.009 0.000 0.881 2 L CB -0.906 41.149 42.059 -0.007 0.000 1.361 2 L HN 0.857 nan 8.230 nan 0.000 0.484 3 D N 0.756 121.150 120.400 -0.010 0.000 2.084 3 D HA -0.205 4.435 4.640 0.000 0.000 0.231 3 D C 2.098 178.389 176.300 -0.015 0.000 1.023 3 D CA 2.161 56.155 54.000 -0.011 0.000 0.934 3 D CB -0.138 40.656 40.800 -0.010 0.000 1.205 3 D HN 0.218 nan 8.370 nan 0.000 0.485 4 S N -1.851 113.838 115.700 -0.017 0.000 2.446 4 S HA 0.007 4.477 4.470 0.000 0.000 0.225 4 S C 1.616 176.199 174.600 -0.028 0.000 1.016 4 S CA 0.595 58.781 58.200 -0.024 0.000 0.943 4 S CB -0.187 62.999 63.200 -0.024 0.000 0.786 4 S HN 0.095 nan 8.310 nan 0.000 0.508 5 K N 0.716 121.101 120.400 -0.024 0.000 2.361 5 K HA 0.273 4.593 4.320 0.000 0.000 0.196 5 K C 1.176 177.763 176.600 -0.022 0.000 1.039 5 K CA 0.308 56.580 56.287 -0.025 0.000 1.001 5 K CB -0.076 32.411 32.500 -0.022 0.000 0.795 5 K HN 0.253 nan 8.250 nan 0.000 0.495 6 L N 0.282 121.494 121.223 -0.018 0.000 2.628 6 L HA 0.233 4.573 4.340 0.000 0.000 0.229 6 L C 0.977 177.838 176.870 -0.015 0.000 1.137 6 L CA 0.662 55.493 54.840 -0.014 0.000 0.909 6 L CB 0.092 42.144 42.059 -0.011 0.000 1.137 6 L HN -0.069 nan 8.230 nan 0.000 0.470 7 K N -0.115 120.272 120.400 -0.021 0.000 2.397 7 K HA 0.345 4.665 4.320 0.000 0.000 0.202 7 K C 0.346 176.928 176.600 -0.030 0.000 1.022 7 K CA -0.015 56.259 56.287 -0.023 0.000 1.141 7 K CB 0.304 32.788 32.500 -0.026 0.000 0.857 7 K HN 0.255 nan 8.250 nan 0.000 0.514 8 A N 2.510 125.313 122.820 -0.028 0.000 2.440 8 A HA 0.281 4.601 4.320 0.000 0.000 0.251 8 A C -2.235 175.341 177.584 -0.014 0.000 1.089 8 A CA -1.071 50.947 52.037 -0.031 0.000 0.779 8 A CB -0.222 18.762 19.000 -0.027 0.000 1.022 8 A HN 0.175 nan 8.150 nan 0.000 0.492 9 P HA 0.036 nan 4.420 nan 0.000 0.260 9 P C -0.682 176.650 177.300 0.052 0.000 1.147 9 P CA 0.403 63.510 63.100 0.012 0.000 0.758 9 P CB 0.160 31.870 31.700 0.017 0.000 0.744 10 V N 5.788 125.731 119.914 0.048 0.000 2.368 10 V HA 0.155 4.275 4.120 0.000 0.000 0.266 10 V C 0.223 176.385 176.094 0.113 0.000 1.045 10 V CA -0.254 62.090 62.300 0.073 0.000 0.899 10 V CB 0.069 31.916 31.823 0.038 0.000 1.006 10 V HN 0.411 nan 8.190 nan 0.000 0.470 11 F N 5.025 124.981 119.950 0.010 0.000 2.464 11 F HA 0.322 4.849 4.527 0.000 0.000 0.353 11 F C 0.910 176.735 175.800 0.041 0.000 1.191 11 F CA 0.012 58.031 58.000 0.031 0.000 1.147 11 F CB 0.645 39.661 39.000 0.027 0.000 1.294 11 F HN 0.533 nan 8.300 nan 0.000 0.583 12 T N 5.366 119.911 114.554 -0.014 0.000 2.767 12 T HA 0.595 4.945 4.350 0.000 0.000 0.288 12 T C -0.686 173.987 174.700 -0.044 0.000 0.963 12 T CA -0.567 61.540 62.100 0.012 0.000 1.019 12 T CB 0.609 69.458 68.868 -0.032 0.000 0.923 12 T HN 0.221 nan 8.240 nan 0.000 0.468 13 V N 6.188 126.135 119.914 0.054 0.000 2.581 13 V HA 0.627 4.747 4.120 0.000 0.000 0.303 13 V C 0.315 176.323 176.094 -0.143 0.000 1.041 13 V CA -0.993 61.299 62.300 -0.012 0.000 0.907 13 V CB 1.751 33.690 31.823 0.194 0.000 0.994 13 V HN 0.845 nan 8.190 nan 0.000 0.442 14 R N 1.720 122.032 120.500 -0.314 0.000 2.607 14 R HA 0.375 4.715 4.340 0.000 0.000 0.278 14 R C -0.666 175.369 176.300 -0.442 0.000 1.637 14 R CA -0.268 55.640 56.100 -0.321 0.000 1.325 14 R CB 1.714 31.825 30.300 -0.315 0.000 1.211 14 R HN 0.756 nan 8.270 nan 0.000 0.565 15 T N 1.844 116.203 114.554 -0.326 0.000 2.767 15 T HA 0.277 4.627 4.350 0.000 0.000 0.284 15 T C -0.677 173.883 174.700 -0.234 0.000 0.973 15 T CA -0.474 61.444 62.100 -0.303 0.000 0.996 15 T CB 0.841 69.604 68.868 -0.174 0.000 0.927 15 T HN 0.274 nan 8.240 nan 0.000 0.456 16 Q N 3.263 122.909 119.800 -0.258 0.000 2.303 16 Q HA 0.540 4.880 4.340 0.000 0.000 0.267 16 Q C 0.404 176.345 176.000 -0.098 0.000 1.011 16 Q CA -0.488 55.209 55.803 -0.177 0.000 0.740 16 Q CB 1.303 29.904 28.738 -0.228 0.000 1.250 16 Q HN 1.250 nan 8.270 nan 0.000 0.458 17 G N 2.097 110.865 108.800 -0.053 0.000 2.856 17 G HA2 -0.313 3.647 3.960 0.000 0.000 0.674 17 G HA3 -0.313 3.647 3.960 0.000 0.000 0.674 17 G C 0.150 175.045 174.900 -0.008 0.000 1.519 17 G CA -0.483 44.608 45.100 -0.015 0.000 0.940 17 G HN 0.697 nan 8.290 nan 0.000 0.564 18 R N 0.389 120.898 120.500 0.015 0.000 2.323 18 R HA 0.090 4.430 4.340 0.000 0.000 0.198 18 R C 1.453 177.781 176.300 0.046 0.000 0.988 18 R CA 1.289 57.407 56.100 0.030 0.000 1.041 18 R CB 0.085 30.406 30.300 0.036 0.000 0.926 18 R HN 0.554 nan 8.270 nan 0.000 0.476 19 E N 0.090 120.316 120.200 0.043 0.000 2.205 19 E HA 0.048 4.398 4.350 0.000 0.000 0.219 19 E C -0.122 176.489 176.600 0.019 0.000 0.948 19 E CA 0.025 56.462 56.400 0.061 0.000 0.993 19 E CB -0.482 29.267 29.700 0.081 0.000 1.441 19 E HN 0.174 nan 8.360 nan 0.000 0.511 20 Y N 0.686 120.845 120.300 -0.235 0.000 2.620 20 Y HA 0.322 4.872 4.550 0.000 0.000 0.330 20 Y C -0.058 175.637 175.900 -0.340 0.000 1.186 20 Y CA 0.114 57.944 58.100 -0.450 0.000 1.467 20 Y CB 0.324 38.532 38.460 -0.420 0.000 1.262 20 Y HN 0.147 nan 8.280 nan 0.000 0.550 21 G N 6.667 115.392 108.800 -0.125 0.000 2.354 21 G HA2 0.160 4.120 3.960 0.000 0.000 0.285 21 G HA3 0.160 4.120 3.960 0.000 0.000 0.285 21 G C -1.413 173.144 174.900 -0.572 0.000 1.390 21 G CA -0.681 44.161 45.100 -0.430 0.000 1.231 21 G HN 0.689 nan 8.290 nan 0.000 0.603 22 E N 0.304 120.088 120.200 -0.693 0.000 2.397 22 E HA 0.510 4.860 4.350 0.000 0.000 0.254 22 E C -1.024 175.100 176.600 -0.792 0.000 1.231 22 E CA 0.097 56.208 56.400 -0.482 0.000 0.954 22 E CB 0.963 30.444 29.700 -0.366 0.000 1.024 22 E HN 0.296 nan 8.360 nan 0.000 0.481 23 F N 0.027 119.912 119.950 -0.108 0.000 3.395 23 F HA 0.162 4.689 4.527 0.000 0.000 0.382 23 F C -0.673 174.974 175.800 -0.255 0.000 1.264 23 F CA -0.578 57.301 58.000 -0.201 0.000 1.277 23 F CB 0.730 39.650 39.000 -0.134 0.000 1.780 23 F HN 0.058 nan 8.300 nan 0.000 0.691 24 V N 3.956 123.773 119.914 -0.161 0.000 2.837 24 V HA 0.586 4.706 4.120 0.000 0.000 0.310 24 V C -0.418 175.494 176.094 -0.302 0.000 1.059 24 V CA -0.819 61.383 62.300 -0.163 0.000 1.004 24 V CB 2.250 34.003 31.823 -0.116 0.000 1.045 24 V HN 0.583 nan 8.190 nan 0.000 0.465 25 L N 3.236 124.358 121.223 -0.169 0.000 2.673 25 L HA 0.503 4.843 4.340 0.000 0.000 0.255 25 L C -0.889 175.955 176.870 -0.043 0.000 1.015 25 L CA 0.067 54.829 54.840 -0.130 0.000 0.930 25 L CB 0.788 42.779 42.059 -0.114 0.000 1.185 25 L HN 0.817 nan 8.230 nan 0.000 0.457 26 E N 4.844 125.027 120.200 -0.028 0.000 2.343 26 E HA 0.644 4.994 4.350 0.000 0.000 0.270 26 E C -2.976 173.619 176.600 -0.008 0.000 0.895 26 E CA -1.937 54.456 56.400 -0.013 0.000 0.767 26 E CB 3.126 32.820 29.700 -0.009 0.000 1.248 26 E HN 0.252 nan 8.360 nan 0.000 0.440 27 P HA 0.522 nan 4.420 nan 0.000 0.312 27 P C -0.907 176.374 177.300 -0.032 0.000 1.308 27 P CA -0.542 62.550 63.100 -0.015 0.000 0.743 27 P CB 0.699 32.390 31.700 -0.016 0.000 1.364 28 L N -1.053 120.152 121.223 -0.030 0.000 2.643 28 L HA 0.218 4.558 4.340 0.000 0.000 0.257 28 L C -0.285 176.577 176.870 -0.014 0.000 0.922 28 L CA -0.897 53.904 54.840 -0.064 0.000 0.909 28 L CB 1.843 43.906 42.059 0.007 0.000 1.424 28 L HN 0.269 nan 8.230 nan 0.000 0.422 29 E N 1.547 121.695 120.200 -0.088 0.000 2.438 29 E HA 0.015 4.365 4.350 0.000 0.000 0.261 29 E C 0.023 176.790 176.600 0.279 0.000 1.103 29 E CA -0.310 56.134 56.400 0.073 0.000 0.959 29 E CB 0.516 30.239 29.700 0.038 0.000 0.958 29 E HN 0.377 nan 8.360 nan 0.000 0.447 30 R N 0.171 120.787 120.500 0.194 0.000 2.730 30 R HA -0.126 4.214 4.340 0.000 0.000 0.327 30 R C 1.026 177.421 176.300 0.159 0.000 0.825 30 R CA 1.391 57.580 56.100 0.149 0.000 1.130 30 R CB -0.789 29.568 30.300 0.096 0.000 0.883 30 R HN 0.804 nan 8.270 nan 0.000 0.407 31 G N 3.437 112.307 108.800 0.116 0.000 2.199 31 G HA2 -0.324 3.637 3.960 0.000 0.000 0.254 31 G HA3 -0.324 3.637 3.960 0.000 0.000 0.254 31 G C 0.462 175.358 174.900 -0.006 0.000 0.982 31 G CA 0.228 45.345 45.100 0.029 0.000 0.632 31 G HN 0.599 nan 8.290 nan 0.000 0.529 32 F N 1.504 121.450 119.950 -0.005 0.000 2.407 32 F HA 0.215 4.742 4.527 0.000 0.000 0.299 32 F C 2.724 178.501 175.800 -0.038 0.000 1.097 32 F CA 1.500 59.487 58.000 -0.022 0.000 1.422 32 F CB -0.342 38.645 39.000 -0.021 0.000 1.067 32 F HN 0.241 nan 8.300 nan 0.000 0.539 33 G N -0.129 108.764 108.800 0.156 0.000 2.450 33 G HA2 -0.196 3.764 3.960 0.000 0.000 0.220 33 G HA3 -0.196 3.764 3.960 0.000 0.000 0.220 33 G C 1.695 176.585 174.900 -0.017 0.000 1.130 33 G CA 1.383 46.527 45.100 0.073 0.000 0.760 33 G HN 0.278 nan 8.290 nan 0.000 0.557 34 V N 0.358 120.280 119.914 0.014 0.000 2.446 34 V HA -0.064 4.056 4.120 0.000 0.000 0.244 34 V C 2.963 178.995 176.094 -0.105 0.000 1.039 34 V CA 1.988 64.278 62.300 -0.016 0.000 1.045 34 V CB -0.662 31.200 31.823 0.065 0.000 0.681 34 V HN 0.316 nan 8.190 nan 0.000 0.459 35 T N 0.572 115.060 114.554 -0.110 0.000 3.007 35 T HA -0.004 4.346 4.350 0.000 0.000 0.270 35 T C 1.635 176.273 174.700 -0.104 0.000 1.107 35 T CA 1.310 63.327 62.100 -0.139 0.000 1.118 35 T CB -0.121 68.587 68.868 -0.266 0.000 0.889 35 T HN 0.278 nan 8.240 nan 0.000 0.506 36 L N -0.281 120.882 121.223 -0.099 0.000 2.379 36 L HA 0.322 4.662 4.340 0.000 0.000 0.190 36 L C 3.014 179.750 176.870 -0.224 0.000 1.111 36 L CA 0.639 55.420 54.840 -0.097 0.000 0.820 36 L CB -0.962 41.082 42.059 -0.025 0.000 1.046 36 L HN 0.207 nan 8.230 nan 0.000 0.485 37 G N -0.022 108.540 108.800 -0.397 0.000 2.499 37 G HA2 -0.324 3.636 3.960 0.000 0.000 0.221 37 G HA3 -0.324 3.636 3.960 0.000 0.000 0.221 37 G C 1.214 175.544 174.900 -0.950 0.000 1.109 37 G CA 1.263 45.910 45.100 -0.754 0.000 0.749 37 G HN 0.443 nan 8.290 nan 0.000 0.568 38 N N 0.666 118.968 118.700 -0.664 0.000 2.083 38 N HA -0.041 4.699 4.740 0.000 0.000 0.190 38 N C -0.349 175.126 175.510 -0.059 0.000 1.047 38 N CA 0.737 53.656 53.050 -0.219 0.000 0.845 38 N CB -0.045 38.425 38.487 -0.029 0.000 1.025 38 N HN 0.121 nan 8.380 nan 0.000 0.428 39 P HA -0.130 nan 4.420 nan 0.000 0.216 39 P C 1.313 178.605 177.300 -0.014 0.000 1.153 39 P CA 1.090 64.175 63.100 -0.025 0.000 0.858 39 P CB -0.072 31.607 31.700 -0.034 0.000 0.789 40 L N -1.010 120.188 121.223 -0.041 0.000 2.189 40 L HA -0.184 4.156 4.340 0.000 0.000 0.214 40 L C 2.672 179.561 176.870 0.031 0.000 1.097 40 L CA 1.357 56.188 54.840 -0.015 0.000 0.764 40 L CB -0.670 41.363 42.059 -0.044 0.000 0.900 40 L HN -0.034 nan 8.230 nan 0.000 0.436 41 R N 0.728 121.261 120.500 0.054 0.000 2.236 41 R HA -0.042 4.298 4.340 0.000 0.000 0.208 41 R C 1.748 178.101 176.300 0.088 0.000 1.036 41 R CA 0.557 56.728 56.100 0.119 0.000 1.001 41 R CB 0.150 30.581 30.300 0.217 0.000 0.896 41 R HN 0.332 nan 8.270 nan 0.000 0.464 42 R N -0.194 120.342 120.500 0.059 0.000 2.359 42 R HA 0.185 4.525 4.340 0.000 0.000 0.231 42 R C 0.909 177.231 176.300 0.037 0.000 0.913 42 R CA -0.108 56.019 56.100 0.045 0.000 1.075 42 R CB 0.541 30.860 30.300 0.031 0.000 1.087 42 R HN 0.208 nan 8.270 nan 0.000 0.515 43 I N -0.654 119.942 120.570 0.043 0.000 3.650 43 I HA -0.051 4.119 4.170 0.000 0.000 0.261 43 I C 1.865 178.016 176.117 0.056 0.000 1.154 43 I CA 0.334 61.659 61.300 0.042 0.000 1.418 43 I CB -0.730 37.290 38.000 0.033 0.000 1.539 43 I HN 0.081 nan 8.210 nan 0.000 0.449 44 L N 1.070 122.331 121.223 0.064 0.000 2.351 44 L HA -0.135 4.205 4.340 0.000 0.000 0.220 44 L C 1.895 178.821 176.870 0.094 0.000 1.127 44 L CA 1.309 56.199 54.840 0.083 0.000 0.786 44 L CB -0.075 42.047 42.059 0.104 0.000 0.914 44 L HN 0.246 nan 8.230 nan 0.000 0.443 45 L N -2.133 119.140 121.223 0.084 0.000 2.728 45 L HA 0.104 4.444 4.340 0.000 0.000 0.238 45 L C 1.231 178.151 176.870 0.083 0.000 1.143 45 L CA 0.381 55.269 54.840 0.081 0.000 0.937 45 L CB 0.223 42.322 42.059 0.067 0.000 1.225 45 L HN 0.278 nan 8.230 nan 0.000 0.507 46 S N -5.287 110.460 115.700 0.078 0.000 1.913 46 S HA -0.025 4.445 4.470 0.000 0.000 0.231 46 S C 1.335 175.971 174.600 0.060 0.000 0.854 46 S CA 0.095 58.343 58.200 0.080 0.000 1.513 46 S CB -0.180 63.065 63.200 0.075 0.000 1.020 46 S HN 0.007 nan 8.310 nan 0.000 0.455 47 S N 2.028 117.759 115.700 0.052 0.000 2.428 47 S HA 0.330 4.800 4.470 0.000 0.000 0.230 47 S C 0.738 175.363 174.600 0.040 0.000 1.014 47 S CA 0.395 58.622 58.200 0.045 0.000 0.957 47 S CB -0.476 62.755 63.200 0.052 0.000 0.784 47 S HN 0.583 nan 8.310 nan 0.000 0.499 48 I N 3.291 123.889 120.570 0.048 0.000 2.517 48 I HA 0.135 4.305 4.170 0.000 0.000 0.285 48 I C -2.576 173.561 176.117 0.034 0.000 1.106 48 I CA -2.045 59.281 61.300 0.043 0.000 1.402 48 I CB 0.037 38.070 38.000 0.055 0.000 1.399 48 I HN -0.114 nan 8.210 nan 0.000 0.535 49 P HA 0.092 nan 4.420 nan 0.000 0.265 49 P C 0.122 177.430 177.300 0.013 0.000 1.193 49 P CA 0.178 63.267 63.100 -0.017 0.000 0.765 49 P CB 0.768 32.456 31.700 -0.021 0.000 0.823 50 G N 0.981 109.804 108.800 0.038 0.000 2.788 50 G HA2 0.753 4.713 3.960 0.000 0.000 0.293 50 G HA3 0.753 4.713 3.960 0.000 0.000 0.293 50 G C -1.462 173.576 174.900 0.229 0.000 1.392 50 G CA -0.623 44.550 45.100 0.121 0.000 0.810 50 G HN 0.535 nan 8.290 nan 0.000 0.508 51 T N -3.437 111.215 114.554 0.164 0.000 3.032 51 T HA 0.838 5.188 4.350 0.000 0.000 0.312 51 T C -0.730 173.969 174.700 -0.002 0.000 1.078 51 T CA 0.012 62.183 62.100 0.119 0.000 1.028 51 T CB 1.538 70.244 68.868 -0.270 0.000 1.091 51 T HN 2.233 nan 8.240 nan 0.000 0.457 52 A N 2.331 125.109 122.820 -0.071 0.000 2.565 52 A HA 0.634 4.954 4.320 0.000 0.000 0.298 52 A C -0.350 177.135 177.584 -0.165 0.000 1.062 52 A CA -0.887 51.057 52.037 -0.155 0.000 0.723 52 A CB 1.205 20.072 19.000 -0.222 0.000 1.282 52 A HN 1.476 nan 8.150 nan 0.000 0.400 53 V N 2.088 121.943 119.914 -0.097 0.000 2.798 53 V HA -0.059 4.061 4.120 0.000 0.000 0.295 53 V C 1.504 177.555 176.094 -0.072 0.000 1.066 53 V CA 1.802 64.064 62.300 -0.065 0.000 1.244 53 V CB 0.152 31.941 31.823 -0.057 0.000 0.829 53 V HN 1.063 nan 8.190 nan 0.000 0.464 54 T N 2.709 117.250 114.554 -0.023 0.000 3.069 54 T HA 0.241 4.591 4.350 0.000 0.000 0.252 54 T C 0.473 175.184 174.700 0.018 0.000 1.053 54 T CA 0.843 62.964 62.100 0.034 0.000 0.964 54 T CB -0.022 68.906 68.868 0.100 0.000 1.005 54 T HN 0.762 nan 8.240 nan 0.000 0.532 55 S N -0.255 115.442 115.700 -0.005 0.000 2.578 55 S HA 0.586 5.056 4.470 0.000 0.000 0.285 55 S C -1.842 172.771 174.600 0.022 0.000 1.126 55 S CA -0.591 57.601 58.200 -0.014 0.000 0.878 55 S CB 1.382 64.549 63.200 -0.055 0.000 1.091 55 S HN 0.021 nan 8.310 nan 0.000 0.450 56 V N 4.116 124.052 119.914 0.036 0.000 2.735 56 V HA 0.635 4.755 4.120 0.000 0.000 0.310 56 V C -1.445 174.723 176.094 0.124 0.000 1.061 56 V CA -0.672 61.669 62.300 0.069 0.000 0.913 56 V CB 1.841 33.684 31.823 0.034 0.000 1.005 56 V HN 0.866 nan 8.190 nan 0.000 0.428 57 Y N 4.937 125.237 120.300 0.001 0.000 2.445 57 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 57 Y C -0.647 175.256 175.900 0.006 0.000 1.037 57 Y CA -0.998 57.101 58.100 -0.003 0.000 1.296 57 Y CB 0.678 39.136 38.460 -0.003 0.000 1.099 57 Y HN 0.464 nan 8.280 nan 0.000 0.496 58 I N 5.287 125.593 120.570 -0.441 0.000 2.764 58 I HA 0.101 4.271 4.170 0.000 0.000 0.294 58 I C 1.513 177.285 176.117 -0.574 0.000 1.045 58 I CA -0.122 60.954 61.300 -0.373 0.000 1.340 58 I CB 1.267 39.146 38.000 -0.201 0.000 1.436 58 I HN 0.829 nan 8.210 nan 0.000 0.567 59 E N 3.468 123.471 120.200 -0.329 0.000 2.041 59 E HA -0.285 4.065 4.350 0.000 0.000 0.227 59 E C 0.088 176.553 176.600 -0.224 0.000 1.039 59 E CA 1.934 58.191 56.400 -0.238 0.000 0.904 59 E CB -0.113 29.515 29.700 -0.120 0.000 0.808 59 E HN 0.580 nan 8.360 nan 0.000 0.510 60 D N 0.103 120.418 120.400 -0.141 0.000 2.398 60 D HA 0.159 4.799 4.640 0.000 0.000 0.210 60 D C -0.361 175.898 176.300 -0.069 0.000 1.094 60 D CA -0.048 53.901 54.000 -0.085 0.000 0.839 60 D CB 0.828 41.601 40.800 -0.044 0.000 0.963 60 D HN -0.006 nan 8.370 nan 0.000 0.506 61 V N 2.631 122.484 119.914 -0.102 0.000 2.521 61 V HA -0.030 4.090 4.120 0.000 0.000 0.286 61 V C 1.420 177.509 176.094 -0.009 0.000 1.034 61 V CA -0.029 62.242 62.300 -0.049 0.000 1.045 61 V CB 1.051 32.836 31.823 -0.063 0.000 0.974 61 V HN 0.020 nan 8.190 nan 0.000 0.480 62 L N 2.445 123.724 121.223 0.093 0.000 2.515 62 L HA 0.488 4.828 4.340 0.000 0.000 0.223 62 L C 0.561 177.591 176.870 0.267 0.000 1.079 62 L CA 0.569 55.524 54.840 0.192 0.000 0.857 62 L CB -1.068 41.154 42.059 0.272 0.000 1.050 62 L HN 0.588 nan 8.230 nan 0.000 0.476 63 H N -0.812 118.257 119.070 -0.001 0.000 2.731 63 H HA 0.428 4.984 4.556 0.000 0.000 0.368 63 H C 0.274 175.564 175.328 -0.063 0.000 1.168 63 H CA -0.773 55.279 56.048 0.005 0.000 1.181 63 H CB 1.612 31.417 29.762 0.072 0.000 1.743 63 H HN -0.025 nan 8.280 nan 0.000 0.547 64 E N 0.882 121.033 120.200 -0.082 0.000 2.285 64 E HA -0.019 4.331 4.350 0.000 0.000 0.194 64 E C -0.161 176.167 176.600 -0.453 0.000 0.997 64 E CA 0.702 56.882 56.400 -0.365 0.000 0.845 64 E CB 0.217 29.523 29.700 -0.656 0.000 0.782 64 E HN 0.438 nan 8.360 nan 0.000 0.491 65 F N -0.263 119.740 119.950 0.088 0.000 2.850 65 F HA 0.315 4.843 4.527 0.000 0.000 0.306 65 F C 0.502 176.325 175.800 0.040 0.000 1.162 65 F CA -0.569 57.465 58.000 0.057 0.000 1.327 65 F CB 0.778 39.810 39.000 0.053 0.000 0.953 65 F HN -0.200 nan 8.300 nan 0.000 0.507 66 S N -0.490 115.298 115.700 0.146 0.000 2.623 66 S HA 0.666 5.136 4.470 0.000 0.000 0.287 66 S C -0.020 174.608 174.600 0.046 0.000 1.123 66 S CA -0.486 57.763 58.200 0.082 0.000 1.016 66 S CB 1.797 65.025 63.200 0.047 0.000 1.233 66 S HN 0.207 nan 8.310 nan 0.000 0.512 67 T N 0.532 115.098 114.554 0.020 0.000 2.956 67 T HA 0.626 4.976 4.350 0.000 0.000 0.312 67 T C -1.767 172.930 174.700 -0.006 0.000 1.151 67 T CA -0.613 61.491 62.100 0.007 0.000 1.024 67 T CB 0.361 69.234 68.868 0.009 0.000 1.140 67 T HN 0.394 nan 8.240 nan 0.000 0.473 68 I N 5.204 125.766 120.570 -0.014 0.000 2.330 68 I HA 0.378 4.548 4.170 0.000 0.000 0.289 68 I C -2.202 173.903 176.117 -0.019 0.000 1.001 68 I CA -2.461 58.826 61.300 -0.022 0.000 1.193 68 I CB 1.729 39.710 38.000 -0.032 0.000 1.345 68 I HN 0.452 nan 8.210 nan 0.000 0.461 69 P HA 0.027 nan 4.420 nan 0.000 0.267 69 P C 1.039 178.329 177.300 -0.017 0.000 1.201 69 P CA 0.728 63.819 63.100 -0.015 0.000 0.775 69 P CB 0.572 32.264 31.700 -0.014 0.000 0.854 70 G N 0.068 108.860 108.800 -0.014 0.000 2.284 70 G HA2 -0.240 3.720 3.960 0.000 0.000 0.261 70 G HA3 -0.240 3.720 3.960 0.000 0.000 0.261 70 G C 0.017 174.906 174.900 -0.017 0.000 0.997 70 G CA 0.214 45.305 45.100 -0.015 0.000 0.621 70 G HN 0.548 nan 8.290 nan 0.000 0.534 71 V N 2.011 121.913 119.914 -0.020 0.000 2.313 71 V HA 0.378 4.498 4.120 0.000 0.000 0.278 71 V C 1.533 177.616 176.094 -0.019 0.000 1.017 71 V CA 0.260 62.544 62.300 -0.026 0.000 0.823 71 V CB 1.369 33.171 31.823 -0.035 0.000 1.010 71 V HN 0.425 nan 8.190 nan 0.000 0.443 72 K N 3.379 123.771 120.400 -0.015 0.000 2.059 72 K HA -0.160 4.160 4.320 0.000 0.000 0.212 72 K C 1.006 177.602 176.600 -0.006 0.000 1.050 72 K CA 1.438 57.721 56.287 -0.005 0.000 0.927 72 K CB 0.249 32.751 32.500 0.003 0.000 0.714 72 K HN 0.738 nan 8.250 nan 0.000 0.447 73 E N 1.212 121.402 120.200 -0.017 0.000 2.470 73 E HA -0.062 4.288 4.350 0.000 0.000 0.258 73 E C -0.154 176.441 176.600 -0.009 0.000 1.295 73 E CA 0.329 56.720 56.400 -0.015 0.000 1.032 73 E CB 0.250 29.929 29.700 -0.034 0.000 0.980 73 E HN 0.337 nan 8.360 nan 0.000 0.500 74 D N -1.932 118.467 120.400 -0.002 0.000 2.621 74 D HA 0.199 4.839 4.640 0.000 0.000 0.255 74 D C 0.880 177.178 176.300 -0.002 0.000 1.122 74 D CA -0.651 53.352 54.000 0.006 0.000 1.096 74 D CB 1.312 42.126 40.800 0.023 0.000 1.282 74 D HN 0.032 nan 8.370 nan 0.000 0.619 75 V N 0.272 120.187 119.914 0.002 0.000 2.379 75 V HA -0.111 4.009 4.120 0.000 0.000 0.245 75 V C 1.907 177.985 176.094 -0.026 0.000 1.044 75 V CA 1.284 63.574 62.300 -0.017 0.000 1.036 75 V CB -0.299 31.512 31.823 -0.019 0.000 0.664 75 V HN 0.539 nan 8.190 nan 0.000 0.453 76 V N -0.862 119.044 119.914 -0.012 0.000 3.306 76 V HA 0.022 4.142 4.120 0.000 0.000 0.264 76 V C 1.974 178.070 176.094 0.003 0.000 1.149 76 V CA 0.921 63.209 62.300 -0.019 0.000 1.143 76 V CB -0.423 31.408 31.823 0.013 0.000 0.767 76 V HN 0.485 nan 8.190 nan 0.000 0.476 77 E N -0.216 119.990 120.200 0.009 0.000 2.437 77 E HA 0.223 4.573 4.350 0.000 0.000 0.189 77 E C 1.396 177.998 176.600 0.002 0.000 1.054 77 E CA 0.225 56.632 56.400 0.012 0.000 0.874 77 E CB 0.471 30.180 29.700 0.015 0.000 1.011 77 E HN 0.621 nan 8.360 nan 0.000 0.474 78 I N -0.354 120.214 120.570 -0.004 0.000 3.812 78 I HA -0.031 4.139 4.170 0.000 0.000 0.292 78 I C 2.228 178.351 176.117 0.010 0.000 1.206 78 I CA 0.237 61.535 61.300 -0.004 0.000 1.370 78 I CB -0.026 37.965 38.000 -0.015 0.000 1.328 78 I HN 0.020 nan 8.210 nan 0.000 0.453 79 I N -0.487 120.083 120.570 0.000 0.000 2.361 79 I HA -0.218 3.952 4.170 0.000 0.000 0.251 79 I C 2.451 178.572 176.117 0.007 0.000 1.133 79 I CA 1.318 62.619 61.300 0.002 0.000 1.413 79 I CB -0.408 37.581 38.000 -0.019 0.000 1.073 79 I HN 0.145 nan 8.210 nan 0.000 0.424 80 L N 1.966 123.194 121.223 0.008 0.000 2.083 80 L HA -0.176 4.164 4.340 0.000 0.000 0.209 80 L C 2.033 178.916 176.870 0.022 0.000 1.083 80 L CA 1.986 56.835 54.840 0.016 0.000 0.752 80 L CB -1.075 40.995 42.059 0.019 0.000 0.899 80 L HN 0.308 nan 8.230 nan 0.000 0.433 81 N N -1.677 117.038 118.700 0.026 0.000 2.409 81 N HA -0.038 4.702 4.740 0.000 0.000 0.179 81 N C 1.713 177.249 175.510 0.043 0.000 1.032 81 N CA 0.473 53.546 53.050 0.038 0.000 0.898 81 N CB 0.000 38.511 38.487 0.040 0.000 0.971 81 N HN 0.276 nan 8.380 nan 0.000 0.441 82 L N 0.663 121.909 121.223 0.037 0.000 2.156 82 L HA -0.060 4.280 4.340 0.000 0.000 0.208 82 L C 1.501 178.370 176.870 -0.002 0.000 1.095 82 L CA 0.968 55.825 54.840 0.029 0.000 0.770 82 L CB -0.199 41.880 42.059 0.033 0.000 0.914 82 L HN 0.130 nan 8.230 nan 0.000 0.439 83 K N -0.018 120.381 120.400 -0.001 0.000 2.515 83 K HA -0.181 4.139 4.320 0.000 0.000 0.196 83 K C 1.604 178.202 176.600 -0.003 0.000 1.038 83 K CA 0.727 57.007 56.287 -0.012 0.000 0.967 83 K CB 0.042 32.544 32.500 0.004 0.000 0.780 83 K HN 0.203 nan 8.250 nan 0.000 0.483 84 E N 0.766 120.971 120.200 0.009 0.000 2.364 84 E HA 0.017 4.367 4.350 0.000 0.000 0.196 84 E C -0.027 176.582 176.600 0.014 0.000 0.990 84 E CA -0.206 56.205 56.400 0.018 0.000 0.886 84 E CB 0.302 30.022 29.700 0.033 0.000 0.866 84 E HN 0.062 nan 8.360 nan 0.000 0.493 85 L N 1.656 122.881 121.223 0.003 0.000 2.513 85 L HA 0.124 4.464 4.340 0.000 0.000 0.272 85 L C -0.667 176.184 176.870 -0.032 0.000 1.187 85 L CA 0.259 55.090 54.840 -0.015 0.000 0.895 85 L CB 1.237 43.260 42.059 -0.061 0.000 1.147 85 L HN -0.045 nan 8.230 nan 0.000 0.483 86 V N 7.544 127.446 119.914 -0.021 0.000 2.350 86 V HA 0.578 4.698 4.120 0.000 0.000 0.285 86 V C -0.389 175.681 176.094 -0.040 0.000 1.014 86 V CA -0.249 62.035 62.300 -0.028 0.000 0.831 86 V CB 1.620 33.440 31.823 -0.005 0.000 1.000 86 V HN 0.744 nan 8.190 nan 0.000 0.433 87 V N 4.418 124.289 119.914 -0.072 0.000 2.834 87 V HA 0.776 4.896 4.120 0.000 0.000 0.313 87 V C -0.179 175.802 176.094 -0.187 0.000 1.060 87 V CA -0.931 61.323 62.300 -0.076 0.000 0.989 87 V CB 1.749 33.568 31.823 -0.008 0.000 1.041 87 V HN 0.983 nan 8.190 nan 0.000 0.459 88 R N 2.249 122.662 120.500 -0.144 0.000 2.985 88 R HA 0.392 4.732 4.340 0.000 0.000 0.259 88 R C -1.056 175.230 176.300 -0.023 0.000 1.815 88 R CA -0.475 55.513 56.100 -0.187 0.000 1.278 88 R CB 0.505 30.765 30.300 -0.067 0.000 1.403 88 R HN 0.725 nan 8.270 nan 0.000 0.534 89 F N 1.968 121.932 119.950 0.023 0.000 1.952 89 F HA 0.115 4.642 4.527 0.000 0.000 0.223 89 F C 1.455 177.267 175.800 0.020 0.000 0.960 89 F CA -0.293 57.719 58.000 0.020 0.000 1.199 89 F CB -0.136 38.876 39.000 0.021 0.000 1.957 89 F HN 0.411 nan 8.300 nan 0.000 0.534 90 L N -1.116 120.266 121.223 0.265 0.000 3.857 90 L HA 0.282 4.622 4.340 0.000 0.000 0.369 90 L C -1.441 175.493 176.870 0.107 0.000 1.105 90 L CA 0.248 55.169 54.840 0.136 0.000 1.360 90 L CB -0.256 41.862 42.059 0.098 0.000 1.813 90 L HN 0.722 nan 8.230 nan 0.000 0.630 91 N N -2.499 116.273 118.700 0.120 0.000 2.324 91 N HA 0.508 5.249 4.740 0.000 0.000 0.285 91 N C -2.550 173.008 175.510 0.079 0.000 1.076 91 N CA -1.745 51.353 53.050 0.079 0.000 0.864 91 N CB 0.978 39.494 38.487 0.049 0.000 1.632 91 N HN -0.355 nan 8.380 nan 0.000 0.478 92 P HA -0.250 nan 4.420 nan 0.000 0.219 92 P C 0.673 177.995 177.300 0.038 0.000 1.147 92 P CA 1.362 64.495 63.100 0.054 0.000 0.821 92 P CB 0.252 31.974 31.700 0.035 0.000 0.771 93 S N -1.525 114.188 115.700 0.023 0.000 2.786 93 S HA 0.076 4.546 4.470 0.000 0.000 0.223 93 S C 0.443 175.030 174.600 -0.022 0.000 0.956 93 S CA -0.038 58.162 58.200 0.001 0.000 0.961 93 S CB -1.012 62.185 63.200 -0.005 0.000 0.784 93 S HN -0.007 nan 8.310 nan 0.000 0.519 94 L N 1.838 123.058 121.223 -0.006 0.000 2.502 94 L HA 0.419 4.759 4.340 0.000 0.000 0.247 94 L C 0.591 177.464 176.870 0.005 0.000 1.180 94 L CA -0.274 54.516 54.840 -0.083 0.000 0.956 94 L CB 1.256 43.240 42.059 -0.126 0.000 1.282 94 L HN 0.053 nan 8.230 nan 0.000 0.470 95 Q N -0.278 119.523 119.800 0.000 0.000 2.339 95 Q HA 0.136 4.476 4.340 0.000 0.000 0.205 95 Q C 0.593 176.639 176.000 0.077 0.000 0.925 95 Q CA 0.530 56.373 55.803 0.067 0.000 0.898 95 Q CB 0.941 29.701 28.738 0.037 0.000 1.013 95 Q HN 0.426 nan 8.270 nan 0.000 0.504 96 T N -0.468 114.071 114.554 -0.025 0.000 3.295 96 T HA 0.484 4.834 4.350 0.000 0.000 0.331 96 T C -1.896 172.724 174.700 -0.133 0.000 1.142 96 T CA -0.584 61.503 62.100 -0.023 0.000 1.078 96 T CB 1.093 69.967 68.868 0.010 0.000 1.150 96 T HN -0.189 nan 8.240 nan 0.000 0.465 97 V N 5.351 125.164 119.914 -0.169 0.000 2.380 97 V HA 0.362 4.482 4.120 0.000 0.000 0.286 97 V C 0.500 176.547 176.094 -0.079 0.000 1.015 97 V CA -0.772 61.408 62.300 -0.199 0.000 0.834 97 V CB 1.653 33.227 31.823 -0.415 0.000 1.009 97 V HN 1.019 nan 8.190 nan 0.000 0.428 98 T N 6.715 121.241 114.554 -0.046 0.000 3.162 98 T HA 0.224 4.574 4.350 0.000 0.000 0.264 98 T C 0.199 174.910 174.700 0.019 0.000 0.959 98 T CA 0.082 62.179 62.100 -0.004 0.000 1.118 98 T CB -0.292 68.575 68.868 -0.001 0.000 0.979 98 T HN 0.306 nan 8.240 nan 0.000 0.679 99 L N 3.806 125.044 121.223 0.024 0.000 2.472 99 L HA 0.353 4.693 4.340 0.000 0.000 0.273 99 L C -0.159 176.823 176.870 0.186 0.000 1.254 99 L CA 0.489 55.371 54.840 0.069 0.000 0.823 99 L CB 0.306 42.333 42.059 -0.053 0.000 1.096 99 L HN 0.506 nan 8.230 nan 0.000 0.521 100 L N 3.308 124.705 121.223 0.290 0.000 2.409 100 L HA 0.673 5.013 4.340 0.000 0.000 0.262 100 L C -1.182 175.824 176.870 0.227 0.000 0.992 100 L CA -0.543 54.446 54.840 0.248 0.000 0.817 100 L CB 1.985 44.119 42.059 0.126 0.000 1.350 100 L HN 0.476 nan 8.230 nan 0.000 0.411 101 L N 2.681 123.926 121.223 0.037 0.000 2.565 101 L HA 0.524 4.864 4.340 0.000 0.000 0.261 101 L C -1.646 175.138 176.870 -0.144 0.000 0.932 101 L CA -0.353 54.353 54.840 -0.223 0.000 0.878 101 L CB 2.027 43.575 42.059 -0.850 0.000 1.333 101 L HN 0.684 nan 8.230 nan 0.000 0.409 102 K N 4.468 124.794 120.400 -0.124 0.000 2.637 102 K HA 0.836 5.156 4.320 0.000 0.000 0.248 102 K C -1.942 174.607 176.600 -0.085 0.000 0.971 102 K CA -0.269 55.969 56.287 -0.082 0.000 0.858 102 K CB 1.888 34.365 32.500 -0.039 0.000 1.170 102 K HN 0.671 nan 8.250 nan 0.000 0.443 103 A N 3.957 126.723 122.820 -0.090 0.000 2.475 103 A HA 0.683 5.003 4.320 0.000 0.000 0.301 103 A C -1.391 176.158 177.584 -0.058 0.000 1.059 103 A CA -0.685 51.307 52.037 -0.075 0.000 0.710 103 A CB 1.452 20.395 19.000 -0.094 0.000 1.288 103 A HN 0.768 nan 8.150 nan 0.000 0.408 104 E N 0.078 120.252 120.200 -0.043 0.000 2.429 104 E HA 0.662 5.012 4.350 0.000 0.000 0.276 104 E C -0.006 176.579 176.600 -0.026 0.000 0.953 104 E CA -0.449 55.931 56.400 -0.034 0.000 0.787 104 E CB 2.275 31.959 29.700 -0.027 0.000 1.307 104 E HN 1.983 nan 8.360 nan 0.000 0.458 105 G N 1.124 109.911 108.800 -0.021 0.000 2.796 105 G HA2 -0.167 3.793 3.960 0.000 0.000 0.571 105 G HA3 -0.167 3.793 3.960 0.000 0.000 0.571 105 G C -2.815 172.077 174.900 -0.013 0.000 1.370 105 G CA -1.229 43.862 45.100 -0.015 0.000 0.856 105 G HN 0.350 nan 8.290 nan 0.000 0.538 106 P HA 0.317 nan 4.420 nan 0.000 0.264 106 P C -0.130 177.171 177.300 0.001 0.000 1.236 106 P CA 0.896 63.995 63.100 -0.002 0.000 0.811 106 P CB 0.451 32.151 31.700 0.001 0.000 0.840 107 K N 2.098 122.500 120.400 0.003 0.000 2.622 107 K HA 0.185 4.505 4.320 0.000 0.000 0.273 107 K C -1.214 175.399 176.600 0.022 0.000 0.957 107 K CA -0.606 55.688 56.287 0.011 0.000 0.861 107 K CB 1.394 33.893 32.500 -0.002 0.000 1.405 107 K HN 0.109 nan 8.250 nan 0.000 0.406 108 E N 2.799 123.037 120.200 0.062 0.000 2.028 108 E HA 0.131 4.481 4.350 0.000 0.000 0.275 108 E C -0.186 176.474 176.600 0.101 0.000 1.171 108 E CA -0.538 55.949 56.400 0.145 0.000 1.186 108 E CB 0.800 30.669 29.700 0.282 0.000 1.256 108 E HN 0.282 nan 8.360 nan 0.000 0.474 109 V N 2.516 122.419 119.914 -0.019 0.000 2.814 109 V HA -0.110 4.010 4.120 0.000 0.000 0.307 109 V C 0.576 176.645 176.094 -0.042 0.000 1.089 109 V CA 0.726 62.992 62.300 -0.056 0.000 1.212 109 V CB 0.159 31.912 31.823 -0.116 0.000 0.912 109 V HN 0.518 nan 8.190 nan 0.000 0.497 110 K N 2.117 122.518 120.400 0.001 0.000 2.430 110 K HA 0.697 5.017 4.320 0.000 0.000 0.268 110 K C 1.039 177.686 176.600 0.079 0.000 1.043 110 K CA -0.368 55.968 56.287 0.080 0.000 0.899 110 K CB 1.541 34.139 32.500 0.163 0.000 1.472 110 K HN 0.429 nan 8.250 nan 0.000 0.451 111 A N 1.000 123.939 122.820 0.197 0.000 2.024 111 A HA -0.182 4.138 4.320 0.000 0.000 0.220 111 A C 1.761 179.549 177.584 0.341 0.000 1.164 111 A CA 1.686 53.955 52.037 0.386 0.000 0.643 111 A CB -0.790 18.383 19.000 0.289 0.000 0.806 111 A HN 0.716 nan 8.150 nan 0.000 0.451 112 R N -0.683 119.921 120.500 0.174 0.000 2.377 112 R HA -0.049 4.291 4.340 0.000 0.000 0.207 112 R C -0.154 176.195 176.300 0.081 0.000 1.075 112 R CA 1.363 57.540 56.100 0.128 0.000 1.035 112 R CB -0.391 29.960 30.300 0.085 0.000 0.857 112 R HN 0.308 nan 8.270 nan 0.000 0.475 113 D N 0.306 120.711 120.400 0.009 0.000 2.369 113 D HA 0.069 4.709 4.640 0.000 0.000 0.211 113 D C -0.677 175.523 176.300 -0.167 0.000 1.077 113 D CA 0.034 53.973 54.000 -0.102 0.000 0.842 113 D CB 0.102 40.791 40.800 -0.185 0.000 0.947 113 D HN 0.136 nan 8.370 nan 0.000 0.509 114 F N 2.131 122.097 119.950 0.027 0.000 2.462 114 F HA 0.112 4.639 4.527 0.000 0.000 0.360 114 F C 0.660 176.476 175.800 0.028 0.000 1.134 114 F CA -1.113 56.904 58.000 0.028 0.000 1.148 114 F CB 0.115 39.137 39.000 0.036 0.000 1.147 114 F HN -0.142 nan 8.300 nan 0.000 0.550 115 L N 4.425 125.728 121.223 0.132 0.000 2.776 115 L HA 0.080 4.420 4.340 0.000 0.000 0.283 115 L C -2.491 174.447 176.870 0.113 0.000 1.194 115 L CA -1.575 53.321 54.840 0.093 0.000 0.947 115 L CB -1.242 40.854 42.059 0.061 0.000 1.255 115 L HN 0.284 nan 8.230 nan 0.000 0.481 116 P HA 0.013 nan 4.420 nan 0.000 0.259 116 P C -0.362 176.975 177.300 0.062 0.000 1.163 116 P CA 0.210 63.359 63.100 0.080 0.000 0.760 116 P CB 0.507 32.244 31.700 0.062 0.000 0.762 117 V N 3.099 123.047 119.914 0.057 0.000 2.732 117 V HA 0.431 4.551 4.120 0.000 0.000 0.310 117 V C 1.319 177.428 176.094 0.025 0.000 1.053 117 V CA 0.013 62.331 62.300 0.030 0.000 0.957 117 V CB 1.247 33.075 31.823 0.009 0.000 1.018 117 V HN 0.664 nan 8.190 nan 0.000 0.452 118 A N 2.582 125.407 122.820 0.008 0.000 1.844 118 A HA -0.184 4.136 4.320 0.000 0.000 0.214 118 A C 1.318 178.913 177.584 0.019 0.000 1.217 118 A CA 2.257 54.300 52.037 0.010 0.000 0.644 118 A CB -0.777 18.221 19.000 -0.003 0.000 0.850 118 A HN 0.904 nan 8.150 nan 0.000 0.456 119 D N -0.990 119.412 120.400 0.004 0.000 2.344 119 D HA 0.316 4.956 4.640 0.000 0.000 0.242 119 D C -0.581 175.767 176.300 0.080 0.000 1.159 119 D CA 0.152 54.171 54.000 0.032 0.000 0.859 119 D CB 0.139 40.946 40.800 0.011 0.000 0.925 119 D HN 0.095 nan 8.370 nan 0.000 0.510 120 V N 0.688 120.647 119.914 0.076 0.000 2.448 120 V HA 0.336 4.456 4.120 0.000 0.000 0.295 120 V C 0.135 176.316 176.094 0.145 0.000 1.025 120 V CA -0.926 61.475 62.300 0.169 0.000 0.859 120 V CB 2.224 34.101 31.823 0.090 0.000 0.988 120 V HN 0.014 nan 8.190 nan 0.000 0.431 121 E N 4.029 124.328 120.200 0.165 0.000 2.316 121 E HA 0.746 5.096 4.350 0.000 0.000 0.258 121 E C -1.517 175.131 176.600 0.081 0.000 0.952 121 E CA -0.879 55.581 56.400 0.101 0.000 0.818 121 E CB 2.325 32.073 29.700 0.080 0.000 1.260 121 E HN 0.615 nan 8.360 nan 0.000 0.416 122 I N 2.966 123.571 120.570 0.059 0.000 2.563 122 I HA 0.091 4.261 4.170 0.000 0.000 0.285 122 I C 0.579 176.720 176.117 0.039 0.000 1.123 122 I CA -0.525 60.800 61.300 0.041 0.000 1.059 122 I CB 1.610 39.640 38.000 0.050 0.000 1.229 122 I HN 0.622 nan 8.210 nan 0.000 0.442 123 M N 2.795 122.411 119.600 0.026 0.000 2.557 123 M HA 0.034 4.514 4.480 0.000 0.000 0.259 123 M C 0.859 177.181 176.300 0.036 0.000 1.086 123 M CA 0.972 56.290 55.300 0.029 0.000 1.096 123 M CB -0.806 31.806 32.600 0.021 0.000 1.424 123 M HN 0.441 nan 8.290 nan 0.000 0.488 124 N N 0.913 119.636 118.700 0.039 0.000 2.914 124 N HA 0.177 4.917 4.740 0.000 0.000 0.304 124 N C -2.202 173.350 175.510 0.069 0.000 1.727 124 N CA -1.458 51.621 53.050 0.049 0.000 0.986 124 N CB 0.984 39.497 38.487 0.044 0.000 1.297 124 N HN -0.048 nan 8.380 nan 0.000 0.490 125 P HA -0.066 nan 4.420 nan 0.000 0.213 125 P C 0.194 177.552 177.300 0.097 0.000 1.170 125 P CA 1.123 64.277 63.100 0.089 0.000 0.898 125 P CB 0.258 32.001 31.700 0.072 0.000 0.787 126 D N -0.168 120.278 120.400 0.077 0.000 2.636 126 D HA 0.002 4.642 4.640 0.000 0.000 0.256 126 D C 0.264 176.621 176.300 0.095 0.000 1.280 126 D CA 0.223 54.268 54.000 0.075 0.000 0.910 126 D CB -0.672 40.155 40.800 0.046 0.000 1.045 126 D HN 0.082 nan 8.370 nan 0.000 0.472 127 L N 1.298 122.593 121.223 0.120 0.000 2.313 127 L HA 0.124 4.464 4.340 0.000 0.000 0.282 127 L C -0.310 176.674 176.870 0.191 0.000 1.092 127 L CA -0.458 54.464 54.840 0.136 0.000 0.831 127 L CB 0.791 42.926 42.059 0.127 0.000 1.159 127 L HN -0.070 nan 8.230 nan 0.000 0.442 128 H N 5.629 124.730 119.070 0.052 0.000 2.911 128 H HA 0.281 4.837 4.556 0.000 0.000 0.273 128 H C 0.746 176.101 175.328 0.045 0.000 1.157 128 H CA -0.347 55.726 56.048 0.042 0.000 1.402 128 H CB 0.472 30.252 29.762 0.029 0.000 1.463 128 H HN 0.581 nan 8.280 nan 0.000 0.475 129 I N 2.354 122.858 120.570 -0.110 0.000 2.188 129 I HA 0.173 4.343 4.170 0.000 0.000 0.237 129 I C 0.947 176.933 176.117 -0.217 0.000 1.073 129 I CA 0.833 62.072 61.300 -0.101 0.000 1.359 129 I CB -1.093 36.885 38.000 -0.037 0.000 1.083 129 I HN 0.560 nan 8.210 nan 0.000 0.412 130 A N 0.462 123.090 122.820 -0.320 0.000 2.594 130 A HA 0.569 4.889 4.320 0.000 0.000 0.296 130 A C -0.324 177.107 177.584 -0.255 0.000 1.061 130 A CA -0.359 51.519 52.037 -0.264 0.000 0.689 130 A CB 0.948 19.866 19.000 -0.136 0.000 1.280 130 A HN 0.295 nan 8.150 nan 0.000 0.406 131 T N -0.243 114.215 114.554 -0.160 0.000 2.867 131 T HA 0.756 5.106 4.350 0.000 0.000 0.282 131 T C -0.570 174.105 174.700 -0.042 0.000 1.000 131 T CA -0.477 61.584 62.100 -0.064 0.000 1.042 131 T CB 0.766 69.641 68.868 0.012 0.000 0.973 131 T HN 0.534 nan 8.240 nan 0.000 0.465 132 L N 1.557 122.763 121.223 -0.028 0.000 2.354 132 L HA 0.786 5.126 4.340 0.000 0.000 0.264 132 L C 0.123 176.986 176.870 -0.012 0.000 1.008 132 L CA -0.827 53.998 54.840 -0.025 0.000 0.819 132 L CB 2.009 44.047 42.059 -0.034 0.000 1.339 132 L HN 0.767 nan 8.230 nan 0.000 0.420 133 E N 0.295 120.488 120.200 -0.011 0.000 2.819 133 E HA 0.403 4.753 4.350 0.000 0.000 0.241 133 E C -0.841 175.754 176.600 -0.009 0.000 0.987 133 E CA -0.539 55.857 56.400 -0.007 0.000 1.024 133 E CB 0.689 30.387 29.700 -0.004 0.000 1.448 133 E HN 0.375 nan 8.360 nan 0.000 0.484 134 E N -0.011 120.185 120.200 -0.006 0.000 2.417 134 E HA 0.298 4.648 4.350 0.000 0.000 0.261 134 E C 0.486 177.081 176.600 -0.009 0.000 1.000 134 E CA 0.978 57.374 56.400 -0.007 0.000 0.919 134 E CB 0.338 30.035 29.700 -0.005 0.000 0.955 134 E HN 0.778 nan 8.360 nan 0.000 0.455 135 G N 2.685 111.479 108.800 -0.011 0.000 2.176 135 G HA2 -0.272 3.688 3.960 0.000 0.000 0.253 135 G HA3 -0.272 3.688 3.960 0.000 0.000 0.253 135 G C 0.727 175.617 174.900 -0.016 0.000 0.979 135 G CA -0.039 45.054 45.100 -0.012 0.000 0.641 135 G HN 0.744 nan 8.290 nan 0.000 0.530 136 G N 0.513 109.303 108.800 -0.018 0.000 2.526 136 G HA2 0.388 4.348 3.960 0.000 0.000 0.293 136 G HA3 0.388 4.348 3.960 0.000 0.000 0.293 136 G C 0.316 175.198 174.900 -0.029 0.000 0.882 136 G CA 0.394 45.480 45.100 -0.024 0.000 1.656 136 G HN 0.604 nan 8.290 nan 0.000 0.474 137 R N 2.719 123.201 120.500 -0.030 0.000 2.294 137 R HA 0.575 4.915 4.340 0.000 0.000 0.319 137 R C -1.153 175.120 176.300 -0.045 0.000 0.984 137 R CA -0.778 55.302 56.100 -0.035 0.000 0.861 137 R CB 0.937 31.219 30.300 -0.030 0.000 1.104 137 R HN 0.434 nan 8.270 nan 0.000 0.451 138 L N 4.718 125.909 121.223 -0.053 0.000 2.568 138 L HA 0.395 4.735 4.340 0.000 0.000 0.262 138 L C -2.011 174.818 176.870 -0.070 0.000 0.980 138 L CA -0.556 54.244 54.840 -0.066 0.000 0.882 138 L CB 1.389 43.404 42.059 -0.072 0.000 1.198 138 L HN 0.705 nan 8.230 nan 0.000 0.425 139 N N 6.168 124.828 118.700 -0.067 0.000 2.442 139 N HA 0.777 5.517 4.740 0.000 0.000 0.274 139 N C -0.982 174.495 175.510 -0.055 0.000 1.002 139 N CA -0.594 52.425 53.050 -0.052 0.000 0.910 139 N CB 1.498 39.966 38.487 -0.031 0.000 1.244 139 N HN 0.616 nan 8.380 nan 0.000 0.492 140 M N 0.429 120.014 119.600 -0.026 0.000 2.683 140 M HA 0.584 5.064 4.480 0.000 0.000 0.274 140 M C -1.864 174.499 176.300 0.105 0.000 1.272 140 M CA -0.340 54.969 55.300 0.015 0.000 0.833 140 M CB 1.283 33.877 32.600 -0.011 0.000 1.708 140 M HN 0.477 nan 8.290 nan 0.000 0.463 141 E N 1.680 121.983 120.200 0.171 0.000 2.244 141 E HA 0.564 4.914 4.350 0.000 0.000 0.260 141 E C -0.909 175.800 176.600 0.182 0.000 0.884 141 E CA -0.995 55.521 56.400 0.193 0.000 0.777 141 E CB 2.749 32.557 29.700 0.180 0.000 1.197 141 E HN 0.625 nan 8.360 nan 0.000 0.416 142 V N 1.215 121.241 119.914 0.186 0.000 2.294 142 V HA 0.453 4.573 4.120 0.000 0.000 0.272 142 V C 0.347 176.467 176.094 0.044 0.000 1.027 142 V CA -0.944 61.423 62.300 0.111 0.000 0.823 142 V CB 0.868 32.757 31.823 0.109 0.000 1.030 142 V HN 0.634 nan 8.190 nan 0.000 0.457 143 R N 3.276 123.799 120.500 0.039 0.000 2.802 143 R HA 0.372 4.712 4.340 0.000 0.000 0.264 143 R C -0.852 175.463 176.300 0.026 0.000 0.996 143 R CA 0.497 56.611 56.100 0.023 0.000 1.123 143 R CB 0.659 30.965 30.300 0.011 0.000 0.996 143 R HN 0.738 nan 8.270 nan 0.000 0.444 144 V N 3.144 123.094 119.914 0.059 0.000 2.663 144 V HA 0.174 4.294 4.120 0.000 0.000 0.286 144 V C -1.317 174.927 176.094 0.250 0.000 1.085 144 V CA -0.787 61.595 62.300 0.136 0.000 0.916 144 V CB 1.814 33.744 31.823 0.179 0.000 1.039 144 V HN 0.831 nan 8.190 nan 0.000 0.453 145 D N 2.550 123.117 120.400 0.278 0.000 2.392 145 D HA 0.761 5.401 4.640 0.000 0.000 0.246 145 D C -0.023 176.588 176.300 0.518 0.000 1.013 145 D CA -0.662 53.561 54.000 0.372 0.000 0.993 145 D CB 1.459 42.467 40.800 0.347 0.000 1.219 145 D HN 0.661 nan 8.370 nan 0.000 0.538 146 R N -0.237 120.499 120.500 0.394 0.000 2.534 146 R HA 0.828 5.168 4.340 0.000 0.000 0.301 146 R C -0.211 176.000 176.300 -0.148 0.000 0.961 146 R CA -0.830 55.404 56.100 0.223 0.000 0.871 146 R CB 1.845 32.271 30.300 0.210 0.000 1.170 146 R HN 0.504 nan 8.270 nan 0.000 0.446 147 G N 1.345 109.769 108.800 -0.627 0.000 2.619 147 G HA2 0.464 4.424 3.960 0.000 0.000 0.146 147 G HA3 0.464 4.424 3.960 0.000 0.000 0.146 147 G C -1.164 173.232 174.900 -0.840 0.000 1.192 147 G CA -0.020 44.493 45.100 -0.977 0.000 1.063 147 G HN 0.894 nan 8.290 nan 0.000 0.538 148 V N -2.769 116.651 119.914 -0.823 0.000 3.188 148 V HA 0.939 5.059 4.120 0.000 0.000 0.305 148 V C 0.964 177.074 176.094 0.027 0.000 1.232 148 V CA 0.398 62.554 62.300 -0.241 0.000 1.043 148 V CB 0.889 32.647 31.823 -0.109 0.000 1.068 148 V HN 2.807 nan 8.190 nan 0.000 0.439 149 G N 0.765 109.661 108.800 0.160 0.000 2.598 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.269 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.269 149 G C -0.902 174.203 174.900 0.340 0.000 1.289 149 G CA 0.869 46.102 45.100 0.221 0.000 0.926 149 G HN 2.273 nan 8.290 nan 0.000 0.567 150 Y N 0.358 120.734 120.300 0.128 0.000 2.464 150 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 150 Y C 0.255 176.185 175.900 0.050 0.000 0.969 150 Y CA -0.827 57.316 58.100 0.072 0.000 1.270 150 Y CB 1.072 39.546 38.460 0.023 0.000 1.103 150 Y HN 0.497 nan 8.280 nan 0.000 0.491 151 V N 8.960 128.691 119.914 -0.305 0.000 2.406 151 V HA 0.325 4.445 4.120 0.000 0.000 0.272 151 V C -2.133 173.593 176.094 -0.612 0.000 1.043 151 V CA -2.145 59.971 62.300 -0.307 0.000 0.915 151 V CB 0.937 32.689 31.823 -0.118 0.000 0.988 151 V HN 0.691 nan 8.190 nan 0.000 0.466 152 P HA 0.096 nan 4.420 nan 0.000 0.265 152 P C 0.552 177.611 177.300 -0.402 0.000 1.193 152 P CA 0.019 62.911 63.100 -0.348 0.000 0.765 152 P CB 0.795 32.418 31.700 -0.129 0.000 0.823 153 A N 3.776 126.420 122.820 -0.294 0.000 2.172 153 A HA -0.148 4.172 4.320 0.000 0.000 0.216 153 A C 1.495 179.091 177.584 0.020 0.000 1.154 153 A CA 1.228 53.172 52.037 -0.154 0.000 0.701 153 A CB -0.648 18.342 19.000 -0.017 0.000 0.789 153 A HN 0.561 nan 8.150 nan 0.000 0.465 154 E N -0.643 119.544 120.200 -0.021 0.000 2.474 154 E HA -0.020 4.330 4.350 0.000 0.000 0.194 154 E C 1.548 178.171 176.600 0.039 0.000 1.041 154 E CA 0.310 56.730 56.400 0.033 0.000 0.874 154 E CB 0.139 29.855 29.700 0.026 0.000 0.914 154 E HN 0.679 nan 8.360 nan 0.000 0.498 155 K N 0.996 121.390 120.400 -0.010 0.000 2.056 155 K HA -0.074 4.246 4.320 0.000 0.000 0.205 155 K C 2.316 178.976 176.600 0.100 0.000 1.035 155 K CA 0.846 57.136 56.287 0.005 0.000 0.955 155 K CB -0.065 32.400 32.500 -0.060 0.000 0.769 155 K HN 0.244 nan 8.250 nan 0.000 0.447 156 H N -1.348 117.718 119.070 -0.007 0.000 2.267 156 H HA 0.021 4.577 4.556 0.000 0.000 0.297 156 H C 0.696 176.024 175.328 -0.001 0.000 1.080 156 H CA 0.597 56.648 56.048 0.004 0.000 1.278 156 H CB -0.388 29.384 29.762 0.017 0.000 1.365 156 H HN 0.417 nan 8.280 nan 0.000 0.489 157 G N 2.471 111.407 108.800 0.226 0.000 2.470 157 G HA2 -0.197 3.763 3.960 0.000 0.000 0.286 157 G HA3 -0.197 3.763 3.960 0.000 0.000 0.286 157 G C -0.102 174.701 174.900 -0.162 0.000 1.115 157 G CA 0.119 45.219 45.100 -0.000 0.000 1.122 157 G HN 0.329 nan 8.290 nan 0.000 0.522 158 I N -0.111 120.226 120.570 -0.389 0.000 3.381 158 I HA 0.298 4.468 4.170 0.000 0.000 0.275 158 I C 1.286 177.312 176.117 -0.150 0.000 1.252 158 I CA 0.673 61.795 61.300 -0.296 0.000 1.292 158 I CB 0.255 38.038 38.000 -0.362 0.000 1.396 158 I HN 0.667 nan 8.210 nan 0.000 0.637 159 K N 0.070 120.402 120.400 -0.114 0.000 3.520 159 K HA 0.224 4.544 4.320 0.000 0.000 0.163 159 K C -0.664 175.883 176.600 -0.088 0.000 1.113 159 K CA -0.276 55.961 56.287 -0.083 0.000 0.736 159 K CB -0.520 31.940 32.500 -0.067 0.000 0.884 159 K HN 0.240 nan 8.250 nan 0.000 0.492 160 D N 1.579 121.922 120.400 -0.096 0.000 2.104 160 D HA -0.089 4.551 4.640 0.000 0.000 0.194 160 D C 0.337 176.524 176.300 -0.189 0.000 0.994 160 D CA 1.457 55.383 54.000 -0.122 0.000 0.830 160 D CB 0.242 40.979 40.800 -0.106 0.000 0.959 160 D HN 0.315 nan 8.370 nan 0.000 0.452 161 R N -0.830 119.523 120.500 -0.246 0.000 2.836 161 R HA 0.388 4.728 4.340 0.000 0.000 0.269 161 R C 0.852 177.065 176.300 -0.145 0.000 1.010 161 R CA -0.555 55.346 56.100 -0.332 0.000 0.930 161 R CB 1.581 31.348 30.300 -0.889 0.000 1.218 161 R HN -0.021 nan 8.270 nan 0.000 0.473 162 I N -1.374 119.150 120.570 -0.077 0.000 2.493 162 I HA -0.086 4.084 4.170 0.000 0.000 0.254 162 I C 0.467 176.628 176.117 0.073 0.000 1.160 162 I CA 1.460 62.760 61.300 0.000 0.000 1.445 162 I CB -0.122 37.880 38.000 0.003 0.000 1.086 162 I HN 0.531 nan 8.210 nan 0.000 0.433 163 N N 1.609 120.435 118.700 0.210 0.000 2.383 163 N HA 0.280 5.020 4.740 0.000 0.000 0.192 163 N C 0.591 176.267 175.510 0.276 0.000 1.141 163 N CA -0.087 53.114 53.050 0.252 0.000 0.851 163 N CB 0.306 38.978 38.487 0.308 0.000 0.976 163 N HN 0.464 nan 8.380 nan 0.000 0.465 164 A N 1.303 124.309 122.820 0.310 0.000 2.296 164 A HA 0.548 4.868 4.320 0.000 0.000 0.264 164 A C 0.116 177.742 177.584 0.070 0.000 1.097 164 A CA -0.355 51.836 52.037 0.257 0.000 0.811 164 A CB 0.257 19.361 19.000 0.174 0.000 1.072 164 A HN 0.309 nan 8.150 nan 0.000 0.495 165 I N -2.191 118.400 120.570 0.036 0.000 2.545 165 I HA 0.600 4.770 4.170 0.000 0.000 0.292 165 I C -2.997 173.106 176.117 -0.024 0.000 1.040 165 I CA -2.814 58.471 61.300 -0.024 0.000 1.068 165 I CB 2.542 40.507 38.000 -0.058 0.000 1.251 165 I HN 0.176 nan 8.210 nan 0.000 0.424 166 P HA 0.323 nan 4.420 nan 0.000 0.292 166 P C -0.597 176.730 177.300 0.045 0.000 1.326 166 P CA -0.260 62.840 63.100 0.001 0.000 0.787 166 P CB 1.498 33.212 31.700 0.022 0.000 0.903 167 V N 3.592 123.542 119.914 0.059 0.000 2.713 167 V HA 0.221 4.341 4.120 0.000 0.000 0.307 167 V C 0.427 176.523 176.094 0.004 0.000 1.052 167 V CA -0.706 61.607 62.300 0.021 0.000 0.967 167 V CB 1.219 33.037 31.823 -0.008 0.000 1.019 167 V HN 0.464 nan 8.190 nan 0.000 0.459 168 D N 2.392 122.744 120.400 -0.080 0.000 2.472 168 D HA 0.185 4.825 4.640 0.000 0.000 0.237 168 D C 0.293 176.401 176.300 -0.321 0.000 1.141 168 D CA 0.264 54.122 54.000 -0.238 0.000 0.875 168 D CB 1.064 41.773 40.800 -0.152 0.000 1.192 168 D HN 0.719 nan 8.370 nan 0.000 0.450 169 A N 1.998 124.496 122.820 -0.537 0.000 3.175 169 A HA 0.292 4.612 4.320 0.000 0.000 0.289 169 A C 0.456 177.650 177.584 -0.650 0.000 1.429 169 A CA -0.783 50.875 52.037 -0.632 0.000 1.155 169 A CB -0.502 18.132 19.000 -0.611 0.000 1.169 169 A HN 0.403 nan 8.150 nan 0.000 0.574 170 V N -0.655 119.047 119.914 -0.352 0.000 2.304 170 V HA 0.166 4.286 4.120 0.000 0.000 0.239 170 V C 0.818 176.831 176.094 -0.136 0.000 1.201 170 V CA 0.085 62.360 62.300 -0.041 0.000 1.254 170 V CB -1.901 29.980 31.823 0.096 0.000 1.335 170 V HN 0.509 nan 8.190 nan 0.000 0.491 171 F N 2.467 122.447 119.950 0.050 0.000 2.025 171 F HA 0.056 4.583 4.527 0.000 0.000 0.291 171 F C 2.132 177.956 175.800 0.039 0.000 1.150 171 F CA 1.567 59.583 58.000 0.027 0.000 1.166 171 F CB -0.822 38.189 39.000 0.018 0.000 0.995 171 F HN 0.559 nan 8.300 nan 0.000 0.474 172 S N 2.213 118.080 115.700 0.278 0.000 4.448 172 S HA -0.147 4.323 4.470 0.000 0.000 0.534 172 S C -1.759 172.916 174.600 0.126 0.000 1.024 172 S CA -0.601 57.703 58.200 0.172 0.000 0.994 172 S CB -0.023 63.269 63.200 0.152 0.000 0.900 172 S HN -0.035 nan 8.310 nan 0.000 0.467 173 P HA 0.058 nan 4.420 nan 0.000 0.229 173 P C -0.297 177.063 177.300 0.100 0.000 1.160 173 P CA 0.314 63.465 63.100 0.086 0.000 0.777 173 P CB 0.146 31.888 31.700 0.070 0.000 0.814 174 V N 1.401 121.382 119.914 0.112 0.000 2.372 174 V HA 0.168 4.288 4.120 0.000 0.000 0.261 174 V C 1.703 177.872 176.094 0.124 0.000 1.055 174 V CA -0.252 62.130 62.300 0.136 0.000 0.930 174 V CB 0.622 32.528 31.823 0.139 0.000 1.031 174 V HN 0.045 nan 8.190 nan 0.000 0.479 175 R N 3.327 123.913 120.500 0.144 0.000 2.109 175 R HA -0.065 4.275 4.340 0.000 0.000 0.227 175 R C 0.655 176.965 176.300 0.018 0.000 1.132 175 R CA 1.671 57.817 56.100 0.077 0.000 0.907 175 R CB 0.067 30.423 30.300 0.093 0.000 0.825 175 R HN 0.834 nan 8.270 nan 0.000 0.432 176 R N -1.179 119.355 120.500 0.056 0.000 2.707 176 R HA 0.500 4.840 4.340 0.000 0.000 0.272 176 R C -1.520 174.910 176.300 0.216 0.000 1.011 176 R CA -0.740 55.333 56.100 -0.045 0.000 0.893 176 R CB 1.744 31.793 30.300 -0.419 0.000 1.233 176 R HN -0.124 nan 8.270 nan 0.000 0.464 177 V N 0.917 120.934 119.914 0.172 0.000 2.604 177 V HA 0.903 5.023 4.120 0.000 0.000 0.305 177 V C -0.821 175.422 176.094 0.249 0.000 1.043 177 V CA -0.338 62.145 62.300 0.306 0.000 0.888 177 V CB 1.779 33.749 31.823 0.244 0.000 0.995 177 V HN 1.011 nan 8.190 nan 0.000 0.429 178 A N 5.029 128.062 122.820 0.355 0.000 2.530 178 A HA 0.799 5.119 4.320 0.000 0.000 0.279 178 A C -0.928 176.807 177.584 0.252 0.000 1.109 178 A CA -0.475 51.695 52.037 0.222 0.000 0.763 178 A CB 0.748 19.854 19.000 0.177 0.000 1.257 178 A HN 0.954 nan 8.150 nan 0.000 0.424 179 F N 0.861 120.886 119.950 0.125 0.000 2.461 179 F HA 0.887 5.414 4.527 0.000 0.000 0.337 179 F C 0.001 175.849 175.800 0.079 0.000 1.079 179 F CA -0.825 57.239 58.000 0.105 0.000 1.032 179 F CB 0.972 40.024 39.000 0.087 0.000 1.327 179 F HN 0.586 nan 8.300 nan 0.000 0.491 180 Q N 0.181 120.175 119.800 0.324 0.000 2.511 180 Q HA 0.711 5.051 4.340 0.000 0.000 0.289 180 Q C -2.189 173.996 176.000 0.308 0.000 1.021 180 Q CA -1.113 54.774 55.803 0.140 0.000 0.785 180 Q CB 3.172 31.964 28.738 0.090 0.000 1.472 180 Q HN 0.716 nan 8.270 nan 0.000 0.411 181 V N 2.023 122.047 119.914 0.184 0.000 2.532 181 V HA 0.348 4.468 4.120 0.000 0.000 0.294 181 V C -0.986 175.167 176.094 0.098 0.000 1.036 181 V CA -0.707 61.698 62.300 0.175 0.000 0.876 181 V CB 1.455 33.405 31.823 0.211 0.000 1.012 181 V HN 0.833 nan 8.190 nan 0.000 0.432 182 E N 1.758 122.005 120.200 0.078 0.000 2.339 182 E HA 0.717 5.067 4.350 0.000 0.000 0.262 182 E C -1.481 175.148 176.600 0.047 0.000 0.934 182 E CA -1.121 55.311 56.400 0.053 0.000 0.802 182 E CB 1.975 31.700 29.700 0.041 0.000 1.275 182 E HN 0.467 nan 8.360 nan 0.000 0.427 183 D N 0.265 120.687 120.400 0.036 0.000 2.304 183 D HA 0.283 4.923 4.640 0.000 0.000 0.250 183 D C -1.042 175.273 176.300 0.026 0.000 1.107 183 D CA 0.478 54.497 54.000 0.032 0.000 0.885 183 D CB 1.505 42.321 40.800 0.026 0.000 1.192 183 D HN 0.308 nan 8.370 nan 0.000 0.436 184 T N 1.615 116.184 114.554 0.025 0.000 2.921 184 T HA 0.353 4.703 4.350 0.000 0.000 0.297 184 T C -0.690 174.019 174.700 0.015 0.000 1.013 184 T CA -0.779 61.332 62.100 0.018 0.000 0.990 184 T CB 0.885 69.763 68.868 0.017 0.000 1.023 184 T HN 0.295 nan 8.240 nan 0.000 0.447 185 R N 3.405 123.911 120.500 0.011 0.000 2.577 185 R HA 0.708 5.048 4.340 0.000 0.000 0.269 185 R C -0.958 175.345 176.300 0.006 0.000 1.084 185 R CA -0.574 55.531 56.100 0.009 0.000 1.163 185 R CB 0.572 30.876 30.300 0.007 0.000 1.100 185 R HN 0.589 nan 8.270 nan 0.000 0.547 186 L N 3.842 125.067 121.223 0.005 0.000 2.367 186 L HA 0.215 4.555 4.340 0.000 0.000 0.263 186 L C 0.265 177.136 176.870 0.002 0.000 1.473 186 L CA 0.576 55.417 54.840 0.002 0.000 0.807 186 L CB 0.782 42.841 42.059 -0.000 0.000 0.968 186 L HN 1.032 nan 8.230 nan 0.000 0.520 187 G N 1.624 110.425 108.800 0.002 0.000 3.024 187 G HA2 -0.480 3.480 3.960 0.000 0.000 0.339 187 G HA3 -0.480 3.480 3.960 0.000 0.000 0.339 187 G C 0.709 175.611 174.900 0.003 0.000 1.200 187 G CA 1.135 46.236 45.100 0.002 0.000 0.968 187 G HN 0.712 nan 8.290 nan 0.000 0.593 188 Q N 0.469 120.271 119.800 0.002 0.000 2.036 188 Q HA 0.111 4.451 4.340 0.000 0.000 0.195 188 Q C 1.855 177.858 176.000 0.006 0.000 0.971 188 Q CA 0.991 56.796 55.803 0.004 0.000 0.826 188 Q CB 0.010 28.749 28.738 0.003 0.000 0.896 188 Q HN 0.651 nan 8.270 nan 0.000 0.449 189 R N 1.827 122.331 120.500 0.006 0.000 2.345 189 R HA 0.081 4.421 4.340 0.000 0.000 0.331 189 R C -0.632 175.675 176.300 0.011 0.000 1.067 189 R CA 0.443 56.548 56.100 0.009 0.000 0.962 189 R CB 0.427 30.733 30.300 0.009 0.000 0.987 189 R HN 0.118 nan 8.270 nan 0.000 0.451 190 T N 4.239 118.801 114.554 0.013 0.000 3.273 190 T HA 0.040 4.390 4.350 0.000 0.000 0.254 190 T C -0.701 174.010 174.700 0.018 0.000 1.002 190 T CA -0.189 61.919 62.100 0.014 0.000 0.913 190 T CB -0.294 68.581 68.868 0.012 0.000 1.056 190 T HN 0.695 nan 8.240 nan 0.000 0.576 191 D N 1.340 121.753 120.400 0.022 0.000 2.513 191 D HA 0.277 4.917 4.640 0.000 0.000 0.295 191 D C -0.450 175.872 176.300 0.038 0.000 1.202 191 D CA -0.386 53.632 54.000 0.030 0.000 0.849 191 D CB 0.446 41.264 40.800 0.030 0.000 1.116 191 D HN 0.271 nan 8.370 nan 0.000 0.502 192 L N 0.420 121.665 121.223 0.036 0.000 2.354 192 L HA 0.462 4.803 4.340 0.000 0.000 0.264 192 L C -0.441 176.459 176.870 0.050 0.000 1.008 192 L CA -0.900 53.966 54.840 0.042 0.000 0.819 192 L CB 2.175 44.249 42.059 0.026 0.000 1.339 192 L HN -0.044 nan 8.230 nan 0.000 0.420 193 D N 0.932 121.372 120.400 0.065 0.000 2.326 193 D HA 0.432 5.072 4.640 0.000 0.000 0.251 193 D C -0.601 175.734 176.300 0.058 0.000 1.023 193 D CA -0.389 53.656 54.000 0.074 0.000 0.966 193 D CB 1.505 42.369 40.800 0.106 0.000 1.156 193 D HN 0.207 nan 8.370 nan 0.000 0.494 194 K N 1.961 122.397 120.400 0.060 0.000 2.705 194 K HA 0.282 4.602 4.320 0.000 0.000 0.238 194 K C -1.621 175.016 176.600 0.062 0.000 0.996 194 K CA -0.697 55.616 56.287 0.045 0.000 1.007 194 K CB 0.839 33.358 32.500 0.033 0.000 1.206 194 K HN 0.361 nan 8.250 nan 0.000 0.488 195 L N 3.256 124.511 121.223 0.054 0.000 2.380 195 L HA 0.393 4.733 4.340 0.000 0.000 0.273 195 L C -0.575 176.331 176.870 0.061 0.000 1.138 195 L CA 0.853 55.736 54.840 0.070 0.000 0.832 195 L CB 1.524 43.591 42.059 0.013 0.000 1.124 195 L HN 0.626 nan 8.230 nan 0.000 0.454 196 T N 6.041 120.671 114.554 0.126 0.000 3.038 196 T HA 0.386 4.736 4.350 0.000 0.000 0.344 196 T C -1.108 173.709 174.700 0.195 0.000 1.054 196 T CA -0.551 61.614 62.100 0.108 0.000 1.092 196 T CB 0.048 68.961 68.868 0.074 0.000 1.031 196 T HN 0.578 nan 8.240 nan 0.000 0.482 197 L N 4.958 126.303 121.223 0.203 0.000 2.305 197 L HA 0.650 4.990 4.340 0.000 0.000 0.281 197 L C 0.002 177.043 176.870 0.284 0.000 1.085 197 L CA 0.007 55.017 54.840 0.284 0.000 0.813 197 L CB 0.684 42.886 42.059 0.239 0.000 1.157 197 L HN 0.597 nan 8.230 nan 0.000 0.436 198 R N 6.254 126.932 120.500 0.296 0.000 2.371 198 R HA 0.539 4.879 4.340 0.000 0.000 0.312 198 R C -1.176 175.306 176.300 0.304 0.000 0.980 198 R CA -0.443 55.792 56.100 0.225 0.000 0.867 198 R CB 0.938 31.357 30.300 0.198 0.000 1.163 198 R HN 0.617 nan 8.270 nan 0.000 0.492 199 I N 2.258 122.980 120.570 0.254 0.000 2.377 199 I HA 0.356 4.526 4.170 0.000 0.000 0.293 199 I C 0.052 176.303 176.117 0.224 0.000 0.987 199 I CA -0.659 60.843 61.300 0.336 0.000 1.185 199 I CB 1.432 39.636 38.000 0.341 0.000 1.341 199 I HN 0.327 nan 8.210 nan 0.000 0.455 200 W N 3.952 125.324 121.300 0.119 0.000 2.496 200 W HA 0.450 5.110 4.660 0.000 0.000 0.327 200 W C -0.481 176.090 176.519 0.087 0.000 1.086 200 W CA -0.435 56.959 57.345 0.082 0.000 1.222 200 W CB 2.362 31.832 29.460 0.018 0.000 1.304 200 W HN 0.325 nan 8.180 nan 0.000 0.547 201 T N 2.102 116.810 114.554 0.256 0.000 3.031 201 T HA -0.022 4.328 4.350 0.000 0.000 0.305 201 T C 1.019 175.803 174.700 0.140 0.000 0.985 201 T CA -0.566 61.641 62.100 0.179 0.000 1.008 201 T CB 1.206 70.158 68.868 0.140 0.000 1.005 201 T HN 0.518 nan 8.240 nan 0.000 0.444 202 D N 2.479 122.952 120.400 0.121 0.000 2.315 202 D HA -0.220 4.420 4.640 0.000 0.000 0.198 202 D C 1.450 177.793 176.300 0.073 0.000 1.010 202 D CA 2.078 56.132 54.000 0.089 0.000 0.911 202 D CB -0.041 40.799 40.800 0.067 0.000 0.897 202 D HN 0.967 nan 8.370 nan 0.000 0.455 203 G N -0.956 107.886 108.800 0.070 0.000 2.336 203 G HA2 -0.259 3.701 3.960 0.000 0.000 0.194 203 G HA3 -0.259 3.701 3.960 0.000 0.000 0.194 203 G C 1.249 176.174 174.900 0.042 0.000 0.999 203 G CA 0.623 45.756 45.100 0.055 0.000 0.669 203 G HN 0.399 nan 8.290 nan 0.000 0.482 204 S N -0.152 115.569 115.700 0.035 0.000 2.349 204 S HA 0.190 4.660 4.470 0.000 0.000 0.216 204 S C 1.556 176.172 174.600 0.027 0.000 1.033 204 S CA 1.568 59.779 58.200 0.018 0.000 1.021 204 S CB -0.598 62.603 63.200 0.002 0.000 0.968 204 S HN 1.600 nan 8.310 nan 0.000 0.426 205 V N -0.428 119.509 119.914 0.039 0.000 3.134 205 V HA 0.638 4.758 4.120 0.000 0.000 0.313 205 V C 0.303 176.435 176.094 0.063 0.000 1.069 205 V CA -0.790 61.538 62.300 0.046 0.000 1.048 205 V CB 1.200 33.053 31.823 0.050 0.000 1.119 205 V HN 0.232 nan 8.190 nan 0.000 0.461 206 T N 1.400 115.996 114.554 0.069 0.000 2.912 206 T HA 0.492 4.842 4.350 0.000 0.000 0.280 206 T C -1.832 172.945 174.700 0.128 0.000 0.989 206 T CA -1.433 60.718 62.100 0.086 0.000 0.995 206 T CB 1.542 70.456 68.868 0.077 0.000 1.077 206 T HN 0.705 nan 8.240 nan 0.000 0.531 207 P HA -0.079 nan 4.420 nan 0.000 0.210 207 P C 1.655 179.175 177.300 0.366 0.000 1.189 207 P CA 0.526 63.793 63.100 0.278 0.000 0.920 207 P CB -0.088 31.751 31.700 0.232 0.000 0.782 208 L N 0.451 121.972 121.223 0.496 0.000 1.987 208 L HA -0.291 4.049 4.340 0.000 0.000 0.230 208 L C 2.077 179.003 176.870 0.094 0.000 1.089 208 L CA 2.062 57.124 54.840 0.371 0.000 0.802 208 L CB -1.746 40.508 42.059 0.325 0.000 0.905 208 L HN -0.011 nan 8.230 nan 0.000 0.441 209 E N -0.635 119.620 120.200 0.093 0.000 2.113 209 E HA -0.340 4.010 4.350 0.000 0.000 0.210 209 E C 2.121 178.741 176.600 0.033 0.000 1.040 209 E CA 1.876 58.303 56.400 0.046 0.000 0.847 209 E CB -0.530 29.200 29.700 0.051 0.000 0.755 209 E HN 0.706 nan 8.360 nan 0.000 0.459 210 A N 0.761 123.619 122.820 0.064 0.000 1.908 210 A HA -0.192 4.128 4.320 0.000 0.000 0.218 210 A C 2.195 179.786 177.584 0.013 0.000 1.181 210 A CA 1.529 53.601 52.037 0.058 0.000 0.627 210 A CB -0.594 18.469 19.000 0.104 0.000 0.818 210 A HN 0.280 nan 8.150 nan 0.000 0.445 211 L N 0.251 121.445 121.223 -0.049 0.000 2.291 211 L HA -0.086 4.254 4.340 0.000 0.000 0.214 211 L C 1.692 178.490 176.870 -0.120 0.000 1.120 211 L CA 1.980 56.723 54.840 -0.161 0.000 0.799 211 L CB -0.717 41.033 42.059 -0.514 0.000 0.925 211 L HN 0.468 nan 8.230 nan 0.000 0.446 212 N N -1.241 117.409 118.700 -0.083 0.000 2.080 212 N HA -0.201 4.539 4.740 0.000 0.000 0.189 212 N C 1.733 177.220 175.510 -0.038 0.000 1.036 212 N CA 1.120 54.131 53.050 -0.065 0.000 0.846 212 N CB -0.079 38.383 38.487 -0.043 0.000 1.015 212 N HN 0.327 nan 8.380 nan 0.000 0.423 213 Q N 1.074 120.865 119.800 -0.015 0.000 2.020 213 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 213 Q C 2.048 178.050 176.000 0.004 0.000 0.982 213 Q CA 1.647 57.450 55.803 0.001 0.000 0.838 213 Q CB -0.578 28.170 28.738 0.016 0.000 0.899 213 Q HN 0.363 nan 8.270 nan 0.000 0.423 214 A N 0.222 123.043 122.820 0.003 0.000 1.862 214 A HA -0.269 4.051 4.320 0.000 0.000 0.217 214 A C 2.189 179.773 177.584 0.000 0.000 1.251 214 A CA 2.894 54.936 52.037 0.007 0.000 0.673 214 A CB -1.714 17.285 19.000 -0.000 0.000 0.843 214 A HN 0.556 nan 8.150 nan 0.000 0.458 215 V N -1.486 118.415 119.914 -0.021 0.000 2.736 215 V HA -0.273 3.847 4.120 0.000 0.000 0.262 215 V C 1.950 178.033 176.094 -0.018 0.000 1.114 215 V CA 3.206 65.493 62.300 -0.023 0.000 1.133 215 V CB -0.849 30.951 31.823 -0.038 0.000 0.703 215 V HN 0.676 nan 8.190 nan 0.000 0.495 216 E N 0.527 120.719 120.200 -0.013 0.000 2.216 216 E HA 0.084 4.434 4.350 0.000 0.000 0.192 216 E C 1.824 178.429 176.600 0.009 0.000 0.973 216 E CA 1.253 57.645 56.400 -0.013 0.000 0.851 216 E CB -0.389 29.300 29.700 -0.018 0.000 0.804 216 E HN 0.688 nan 8.360 nan 0.000 0.477 217 I N 0.408 121.003 120.570 0.042 0.000 2.226 217 I HA -0.214 3.956 4.170 0.000 0.000 0.245 217 I C 2.194 178.398 176.117 0.146 0.000 1.100 217 I CA 0.665 62.028 61.300 0.105 0.000 1.374 217 I CB -0.299 37.771 38.000 0.117 0.000 1.057 217 I HN 0.213 nan 8.210 nan 0.000 0.413 218 L N 0.982 122.259 121.223 0.089 0.000 1.937 218 L HA -0.230 4.110 4.340 0.000 0.000 0.213 218 L C 2.692 179.594 176.870 0.053 0.000 1.077 218 L CA 1.861 56.750 54.840 0.082 0.000 0.758 218 L CB -0.799 41.278 42.059 0.029 0.000 0.888 218 L HN 0.110 nan 8.230 nan 0.000 0.433 219 R N -0.351 120.150 120.500 0.001 0.000 2.190 219 R HA -0.302 4.038 4.340 0.000 0.000 0.255 219 R C 2.156 178.410 176.300 -0.076 0.000 1.143 219 R CA 2.632 58.710 56.100 -0.038 0.000 0.965 219 R CB -0.538 29.736 30.300 -0.043 0.000 0.889 219 R HN 0.639 nan 8.270 nan 0.000 0.448 220 E N -1.115 119.033 120.200 -0.088 0.000 2.023 220 E HA -0.208 4.142 4.350 0.000 0.000 0.196 220 E C 2.146 178.475 176.600 -0.451 0.000 1.003 220 E CA 1.238 57.500 56.400 -0.231 0.000 0.809 220 E CB -0.302 29.303 29.700 -0.159 0.000 0.755 220 E HN 0.515 nan 8.360 nan 0.000 0.449 221 H N 0.286 119.235 119.070 -0.200 0.000 2.457 221 H HA -0.091 4.465 4.556 0.000 0.000 0.297 221 H C 2.112 177.482 175.328 0.070 0.000 1.092 221 H CA 0.932 56.970 56.048 -0.017 0.000 1.309 221 H CB 0.038 29.969 29.762 0.281 0.000 1.382 221 H HN 0.171 nan 8.280 nan 0.000 0.535 222 L N -0.443 120.821 121.223 0.068 0.000 2.362 222 L HA -0.116 4.224 4.340 0.000 0.000 0.219 222 L C 2.511 179.405 176.870 0.040 0.000 1.134 222 L CA 0.765 55.608 54.840 0.005 0.000 0.807 222 L CB -0.160 41.835 42.059 -0.107 0.000 0.927 222 L HN 0.171 nan 8.230 nan 0.000 0.447 223 T N -1.402 113.085 114.554 -0.112 0.000 2.942 223 T HA -0.118 4.232 4.350 0.000 0.000 0.265 223 T C 1.444 176.159 174.700 0.026 0.000 1.062 223 T CA 0.602 62.637 62.100 -0.108 0.000 1.139 223 T CB -0.118 68.598 68.868 -0.253 0.000 0.883 223 T HN 0.223 nan 8.240 nan 0.000 0.468 224 Y N 0.371 120.778 120.300 0.178 0.000 2.736 224 Y HA 0.108 4.658 4.550 0.000 0.000 0.298 224 Y C 0.281 176.222 175.900 0.068 0.000 1.156 224 Y CA -0.270 57.880 58.100 0.084 0.000 1.384 224 Y CB -1.081 37.387 38.460 0.013 0.000 0.976 224 Y HN 0.228 nan 8.280 nan 0.000 0.556 225 F N -0.872 119.140 119.950 0.105 0.000 2.461 225 F HA 0.282 4.809 4.527 0.000 0.000 0.321 225 F C 1.250 177.076 175.800 0.042 0.000 1.203 225 F CA -0.534 57.510 58.000 0.073 0.000 1.238 225 F CB 0.516 39.548 39.000 0.053 0.000 1.528 225 F HN -0.105 nan 8.300 nan 0.000 0.554 226 S N 0.358 116.154 115.700 0.160 0.000 3.056 226 S HA 0.188 4.658 4.470 0.000 0.000 0.255 226 S C 0.381 175.020 174.600 0.065 0.000 1.079 226 S CA -0.138 58.123 58.200 0.102 0.000 0.810 226 S CB 0.130 63.378 63.200 0.080 0.000 0.810 226 S HN 0.286 nan 8.310 nan 0.000 0.477 227 N N 3.539 122.267 118.700 0.048 0.000 2.500 227 N HA 0.421 5.161 4.740 0.000 0.000 0.236 227 N C -2.607 172.912 175.510 0.015 0.000 1.022 227 N CA -0.619 52.448 53.050 0.027 0.000 0.935 227 N CB 1.272 39.771 38.487 0.020 0.000 1.147 227 N HN 0.433 nan 8.380 nan 0.000 0.512 228 P HA 0.276 nan 4.420 nan 0.000 0.279 228 P C -0.326 176.976 177.300 0.003 0.000 1.282 228 P CA -0.346 62.761 63.100 0.011 0.000 0.788 228 P CB 1.065 32.777 31.700 0.020 0.000 1.139 229 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 229 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481