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 3eql_1_B 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N -1.946 119.273 121.223 -0.006 0.000 2.641 2 L HA 0.650 4.990 4.340 -0.001 0.000 0.207 2 L C 0.802 177.668 176.870 -0.007 0.000 1.049 2 L CA 0.706 55.542 54.840 -0.005 0.000 0.866 2 L CB -0.597 41.459 42.059 -0.005 0.000 1.264 2 L HN 0.679 nan 8.230 nan 0.000 0.483 3 D N 0.214 120.609 120.400 -0.009 0.000 2.634 3 D HA 0.080 4.720 4.640 -0.001 0.000 0.262 3 D C 1.901 178.193 176.300 -0.013 0.000 1.354 3 D CA 1.349 55.343 54.000 -0.010 0.000 1.028 3 D CB 0.399 41.192 40.800 -0.011 0.000 1.061 3 D HN 0.191 nan 8.370 nan 0.000 0.387 4 S N -0.525 115.166 115.700 -0.015 0.000 2.425 4 S HA -0.002 4.467 4.470 -0.001 0.000 0.225 4 S C 1.712 176.301 174.600 -0.019 0.000 1.024 4 S CA 0.521 58.709 58.200 -0.020 0.000 0.951 4 S CB -0.009 63.177 63.200 -0.023 0.000 0.796 4 S HN 0.108 nan 8.310 nan 0.000 0.498 5 K N 0.613 121.004 120.400 -0.015 0.000 2.137 5 K HA 0.133 4.452 4.320 -0.001 0.000 0.202 5 K C 1.994 178.589 176.600 -0.008 0.000 1.052 5 K CA 0.410 56.690 56.287 -0.012 0.000 0.961 5 K CB -0.124 32.369 32.500 -0.011 0.000 0.741 5 K HN 0.145 nan 8.250 nan 0.000 0.452 6 L N 2.326 123.545 121.223 -0.007 0.000 2.083 6 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 6 L C 0.461 177.330 176.870 -0.003 0.000 1.083 6 L CA 1.591 56.429 54.840 -0.003 0.000 0.752 6 L CB -0.430 41.627 42.059 -0.003 0.000 0.899 6 L HN 0.015 nan 8.230 nan 0.000 0.433 7 K N 0.291 120.687 120.400 -0.007 0.000 2.081 7 K HA 0.431 4.750 4.320 -0.001 0.000 0.230 7 K C -0.385 176.211 176.600 -0.008 0.000 1.199 7 K CA 0.356 56.638 56.287 -0.008 0.000 1.130 7 K CB -0.235 32.256 32.500 -0.015 0.000 1.386 7 K HN 0.211 nan 8.250 nan 0.000 0.280 8 A N 3.145 125.966 122.820 0.002 0.000 2.380 8 A HA 0.523 4.842 4.320 -0.001 0.000 0.315 8 A C -2.605 174.993 177.584 0.025 0.000 1.101 8 A CA -2.142 49.900 52.037 0.008 0.000 0.771 8 A CB 0.786 19.792 19.000 0.009 0.000 1.287 8 A HN 0.459 nan 8.150 nan 0.000 0.436 9 P HA 0.080 nan 4.420 nan 0.000 0.251 9 P C -0.531 176.827 177.300 0.096 0.000 1.154 9 P CA 0.388 63.529 63.100 0.069 0.000 0.805 9 P CB 0.042 31.795 31.700 0.088 0.000 0.759 10 V N 6.290 126.250 119.914 0.075 0.000 2.381 10 V HA 0.011 4.131 4.120 -0.001 0.000 0.257 10 V C 0.474 176.635 176.094 0.111 0.000 1.057 10 V CA -0.082 62.266 62.300 0.080 0.000 1.013 10 V CB -1.033 30.811 31.823 0.035 0.000 1.069 10 V HN 0.387 nan 8.190 nan 0.000 0.484 11 F N 6.063 126.020 119.950 0.012 0.000 2.462 11 F HA 0.366 4.892 4.527 -0.002 0.000 0.360 11 F C 0.967 176.785 175.800 0.031 0.000 1.134 11 F CA -0.311 57.703 58.000 0.023 0.000 1.148 11 F CB 0.500 39.508 39.000 0.013 0.000 1.147 11 F HN 0.565 nan 8.300 nan 0.000 0.550 12 T N 3.566 117.886 114.554 -0.390 0.000 2.823 12 T HA 0.787 5.136 4.350 -0.001 0.000 0.279 12 T C -0.738 173.738 174.700 -0.374 0.000 0.998 12 T CA -0.807 61.138 62.100 -0.258 0.000 0.994 12 T CB 1.563 70.337 68.868 -0.156 0.000 0.960 12 T HN 0.265 nan 8.240 nan 0.000 0.448 13 V N 2.831 122.632 119.914 -0.188 0.000 2.823 13 V HA 0.661 4.780 4.120 -0.001 0.000 0.312 13 V C -0.128 175.870 176.094 -0.160 0.000 1.072 13 V CA -1.149 61.062 62.300 -0.148 0.000 0.937 13 V CB 2.065 33.930 31.823 0.070 0.000 1.013 13 V HN 0.913 nan 8.190 nan 0.000 0.430 14 R N 1.453 121.789 120.500 -0.273 0.000 2.576 14 R HA 0.500 4.839 4.340 -0.001 0.000 0.283 14 R C -0.888 175.197 176.300 -0.358 0.000 1.493 14 R CA -0.245 55.695 56.100 -0.267 0.000 1.170 14 R CB 1.803 31.939 30.300 -0.273 0.000 1.189 14 R HN 0.771 nan 8.270 nan 0.000 0.542 15 T N 1.114 115.536 114.554 -0.220 0.000 2.812 15 T HA 0.221 4.570 4.350 -0.001 0.000 0.282 15 T C -0.035 174.608 174.700 -0.096 0.000 0.990 15 T CA -0.425 61.555 62.100 -0.201 0.000 0.960 15 T CB 1.163 69.974 68.868 -0.095 0.000 0.948 15 T HN 0.409 nan 8.240 nan 0.000 0.438 16 Q N 3.174 122.933 119.800 -0.068 0.000 2.155 16 Q HA 0.411 4.751 4.340 -0.001 0.000 0.273 16 Q C 0.479 176.495 176.000 0.028 0.000 0.857 16 Q CA -0.445 55.354 55.803 -0.006 0.000 1.116 16 Q CB 1.281 30.028 28.738 0.014 0.000 1.209 16 Q HN 1.007 nan 8.270 nan 0.000 0.460 17 G N 0.175 108.991 108.800 0.027 0.000 2.333 17 G HA2 0.059 4.019 3.960 -0.001 0.000 0.288 17 G HA3 0.059 4.019 3.960 -0.001 0.000 0.288 17 G C -0.567 174.364 174.900 0.053 0.000 1.286 17 G CA -0.820 44.309 45.100 0.049 0.000 0.865 17 G HN 0.085 nan 8.290 nan 0.000 0.506 18 R N -0.006 120.535 120.500 0.068 0.000 2.334 18 R HA 0.224 4.564 4.340 -0.001 0.000 0.216 18 R C 1.472 177.833 176.300 0.102 0.000 0.905 18 R CA 0.589 56.733 56.100 0.073 0.000 1.064 18 R CB 0.585 30.924 30.300 0.065 0.000 1.046 18 R HN 0.593 nan 8.270 nan 0.000 0.508 19 E N -0.130 120.150 120.200 0.134 0.000 2.162 19 E HA -0.005 4.344 4.350 -0.001 0.000 0.193 19 E C -0.160 176.578 176.600 0.230 0.000 0.953 19 E CA 0.467 56.998 56.400 0.219 0.000 0.849 19 E CB 0.382 30.238 29.700 0.260 0.000 0.810 19 E HN 0.182 nan 8.360 nan 0.000 0.470 20 Y N 0.169 120.427 120.300 -0.070 0.000 2.429 20 Y HA 0.524 5.073 4.550 -0.002 0.000 0.342 20 Y C -0.571 175.126 175.900 -0.339 0.000 1.004 20 Y CA -0.657 57.217 58.100 -0.377 0.000 1.075 20 Y CB 2.192 40.400 38.460 -0.419 0.000 1.214 20 Y HN -0.064 nan 8.280 nan 0.000 0.455 21 G N 5.548 113.744 108.800 -1.007 0.000 2.513 21 G HA2 0.225 4.185 3.960 -0.001 0.000 0.282 21 G HA3 0.225 4.185 3.960 -0.001 0.000 0.282 21 G C -1.799 172.075 174.900 -1.710 0.000 1.397 21 G CA -0.712 43.723 45.100 -1.107 0.000 1.291 21 G HN 0.619 nan 8.290 nan 0.000 0.596 22 E N 0.697 119.991 120.200 -1.510 0.000 2.343 22 E HA 0.514 4.863 4.350 -0.001 0.000 0.269 22 E C -1.046 174.775 176.600 -1.298 0.000 1.047 22 E CA -0.111 55.578 56.400 -1.185 0.000 0.874 22 E CB 1.448 30.727 29.700 -0.701 0.000 1.033 22 E HN 0.311 nan 8.360 nan 0.000 0.409 23 F N 0.912 120.694 119.950 -0.280 0.000 2.745 23 F HA 0.230 4.756 4.527 -0.003 0.000 0.343 23 F C -0.439 175.165 175.800 -0.327 0.000 1.196 23 F CA -0.878 56.908 58.000 -0.356 0.000 1.021 23 F CB 0.968 39.841 39.000 -0.211 0.000 1.297 23 F HN 0.036 nan 8.300 nan 0.000 0.486 24 V N 3.962 123.718 119.914 -0.263 0.000 2.612 24 V HA 0.684 4.804 4.120 -0.001 0.000 0.301 24 V C -0.587 175.386 176.094 -0.202 0.000 1.046 24 V CA -0.928 61.269 62.300 -0.172 0.000 0.946 24 V CB 2.213 33.951 31.823 -0.141 0.000 1.003 24 V HN 0.662 nan 8.190 nan 0.000 0.459 25 L N 3.665 124.859 121.223 -0.048 0.000 2.676 25 L HA 0.655 4.994 4.340 -0.001 0.000 0.262 25 L C -0.812 176.086 176.870 0.047 0.000 0.965 25 L CA -0.001 54.862 54.840 0.037 0.000 0.920 25 L CB 1.418 43.570 42.059 0.156 0.000 1.260 25 L HN 0.974 nan 8.230 nan 0.000 0.422 26 E N 5.139 125.359 120.200 0.033 0.000 2.367 26 E HA 0.705 5.054 4.350 -0.001 0.000 0.273 26 E C -2.927 173.685 176.600 0.021 0.000 0.903 26 E CA -2.252 54.163 56.400 0.026 0.000 0.764 26 E CB 2.670 32.378 29.700 0.013 0.000 1.252 26 E HN 0.279 nan 8.360 nan 0.000 0.446 27 P HA 0.294 nan 4.420 nan 0.000 0.285 27 P C -1.174 176.117 177.300 -0.014 0.000 1.259 27 P CA -0.265 62.832 63.100 -0.005 0.000 0.794 27 P CB 0.621 32.311 31.700 -0.017 0.000 0.940 28 L N 2.586 123.799 121.223 -0.017 0.000 2.356 28 L HA 0.353 4.692 4.340 -0.001 0.000 0.277 28 L C 1.283 178.077 176.870 -0.126 0.000 0.996 28 L CA -0.869 53.945 54.840 -0.044 0.000 0.822 28 L CB 1.782 43.883 42.059 0.070 0.000 1.256 28 L HN 0.346 nan 8.230 nan 0.000 0.413 29 E N 2.522 122.524 120.200 -0.330 0.000 1.928 29 E HA -0.141 4.208 4.350 -0.001 0.000 0.215 29 E C 0.472 176.959 176.600 -0.188 0.000 0.964 29 E CA 1.333 57.532 56.400 -0.335 0.000 0.882 29 E CB 0.175 29.552 29.700 -0.539 0.000 0.814 29 E HN 0.466 nan 8.360 nan 0.000 0.565 30 R N -1.033 119.371 120.500 -0.160 0.000 2.473 30 R HA 0.330 4.669 4.340 -0.001 0.000 0.303 30 R C -0.365 176.100 176.300 0.274 0.000 1.002 30 R CA 0.560 56.699 56.100 0.064 0.000 0.884 30 R CB 1.126 31.454 30.300 0.047 0.000 1.173 30 R HN 0.496 nan 8.270 nan 0.000 0.464 31 G N 3.711 112.647 108.800 0.227 0.000 2.272 31 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.280 31 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.280 31 G C -0.318 174.768 174.900 0.309 0.000 1.067 31 G CA 0.320 45.552 45.100 0.219 0.000 0.902 31 G HN 0.588 nan 8.290 nan 0.000 0.500 32 F N -0.128 119.822 119.950 0.001 0.000 2.553 32 F HA 0.284 4.811 4.527 -0.000 0.000 0.282 32 F C 2.598 178.383 175.800 -0.026 0.000 1.089 32 F CA 0.944 58.935 58.000 -0.014 0.000 1.411 32 F CB -0.563 38.430 39.000 -0.011 0.000 1.125 32 F HN 0.228 nan 8.300 nan 0.000 0.610 33 G N 0.327 109.235 108.800 0.181 0.000 2.469 33 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.220 33 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.220 33 G C 1.697 176.581 174.900 -0.027 0.000 1.136 33 G CA 1.609 46.760 45.100 0.084 0.000 0.759 33 G HN 0.237 nan 8.290 nan 0.000 0.562 34 V N 0.886 120.803 119.914 0.004 0.000 2.379 34 V HA -0.142 3.977 4.120 -0.001 0.000 0.245 34 V C 3.052 179.037 176.094 -0.182 0.000 1.044 34 V CA 2.207 64.469 62.300 -0.062 0.000 1.036 34 V CB -1.154 30.706 31.823 0.062 0.000 0.664 34 V HN 0.374 nan 8.190 nan 0.000 0.453 35 T N 0.308 114.765 114.554 -0.161 0.000 2.881 35 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 35 T C 1.756 176.314 174.700 -0.237 0.000 1.068 35 T CA 1.347 63.302 62.100 -0.242 0.000 1.131 35 T CB -0.146 68.456 68.868 -0.444 0.000 0.871 35 T HN 0.280 nan 8.240 nan 0.000 0.479 36 L N 0.044 121.142 121.223 -0.209 0.000 2.187 36 L HA 0.228 4.567 4.340 -0.001 0.000 0.197 36 L C 3.058 179.769 176.870 -0.266 0.000 1.090 36 L CA 0.915 55.648 54.840 -0.177 0.000 0.781 36 L CB -1.017 40.993 42.059 -0.081 0.000 0.956 36 L HN 0.307 nan 8.230 nan 0.000 0.463 37 G N 0.011 108.564 108.800 -0.411 0.000 2.513 37 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.219 37 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.219 37 G C 1.265 175.639 174.900 -0.878 0.000 1.160 37 G CA 1.384 46.052 45.100 -0.720 0.000 0.767 37 G HN 0.442 nan 8.290 nan 0.000 0.571 38 N N 0.800 118.960 118.700 -0.900 0.000 2.025 38 N HA -0.106 4.633 4.740 -0.001 0.000 0.194 38 N C -0.235 175.183 175.510 -0.153 0.000 1.044 38 N CA 1.530 54.344 53.050 -0.395 0.000 0.851 38 N CB -0.242 38.134 38.487 -0.186 0.000 1.036 38 N HN 0.199 nan 8.380 nan 0.000 0.422 39 P HA -0.128 nan 4.420 nan 0.000 0.214 39 P C 1.536 178.794 177.300 -0.069 0.000 1.163 39 P CA 1.039 64.086 63.100 -0.088 0.000 0.883 39 P CB -0.061 31.581 31.700 -0.098 0.000 0.788 40 L N -0.769 120.400 121.223 -0.090 0.000 2.043 40 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 40 L C 2.898 179.769 176.870 0.002 0.000 1.075 40 L CA 1.775 56.584 54.840 -0.051 0.000 0.752 40 L CB -0.606 41.416 42.059 -0.061 0.000 0.891 40 L HN -0.088 nan 8.230 nan 0.000 0.432 41 R N 0.177 120.693 120.500 0.026 0.000 2.073 41 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 41 R C 2.394 178.747 176.300 0.089 0.000 1.134 41 R CA 1.596 57.767 56.100 0.119 0.000 0.952 41 R CB -0.258 30.190 30.300 0.246 0.000 0.850 41 R HN 0.233 nan 8.270 nan 0.000 0.433 42 R N 0.062 120.596 120.500 0.057 0.000 2.105 42 R HA -0.107 4.232 4.340 -0.001 0.000 0.239 42 R C 2.238 178.552 176.300 0.024 0.000 1.135 42 R CA 1.504 57.629 56.100 0.041 0.000 0.967 42 R CB -0.227 30.084 30.300 0.018 0.000 0.861 42 R HN 0.313 nan 8.270 nan 0.000 0.442 43 I N 0.644 121.217 120.570 0.005 0.000 2.233 43 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 43 I C 2.285 178.417 176.117 0.025 0.000 1.093 43 I CA 1.109 62.405 61.300 -0.006 0.000 1.380 43 I CB -0.983 36.999 38.000 -0.029 0.000 1.067 43 I HN 0.182 nan 8.210 nan 0.000 0.413 44 L N 0.039 121.287 121.223 0.042 0.000 2.263 44 L HA -0.200 4.140 4.340 -0.001 0.000 0.216 44 L C 2.263 179.184 176.870 0.085 0.000 1.111 44 L CA 1.141 56.021 54.840 0.067 0.000 0.773 44 L CB -0.108 42.006 42.059 0.092 0.000 0.906 44 L HN 0.243 nan 8.230 nan 0.000 0.439 45 L N -3.113 118.159 121.223 0.082 0.000 2.500 45 L HA 0.052 4.391 4.340 -0.001 0.000 0.219 45 L C 2.376 179.298 176.870 0.087 0.000 1.057 45 L CA 0.544 55.440 54.840 0.092 0.000 0.854 45 L CB -0.046 42.069 42.059 0.093 0.000 1.078 45 L HN 0.074 nan 8.230 nan 0.000 0.480 46 S N -0.667 115.072 115.700 0.065 0.000 2.460 46 S HA -0.021 4.448 4.470 -0.001 0.000 0.226 46 S C 1.996 176.620 174.600 0.040 0.000 1.057 46 S CA 1.002 59.235 58.200 0.055 0.000 0.948 46 S CB 0.109 63.331 63.200 0.036 0.000 0.822 46 S HN 0.303 nan 8.310 nan 0.000 0.512 47 S N 1.711 117.428 115.700 0.029 0.000 2.371 47 S HA 0.299 4.768 4.470 -0.001 0.000 0.221 47 S C 0.758 175.380 174.600 0.037 0.000 1.036 47 S CA 0.158 58.372 58.200 0.023 0.000 0.965 47 S CB -0.526 62.678 63.200 0.006 0.000 0.845 47 S HN 0.530 nan 8.310 nan 0.000 0.475 48 I N 4.187 124.786 120.570 0.047 0.000 2.752 48 I HA 0.066 4.235 4.170 -0.001 0.000 0.286 48 I C -2.520 173.637 176.117 0.068 0.000 1.180 48 I CA -1.462 59.871 61.300 0.054 0.000 1.404 48 I CB -0.023 38.013 38.000 0.060 0.000 1.389 48 I HN 0.034 nan 8.210 nan 0.000 0.549 49 P HA 0.327 nan 4.420 nan 0.000 0.274 49 P C 0.085 177.452 177.300 0.112 0.000 1.237 49 P CA -0.212 62.932 63.100 0.074 0.000 0.793 49 P CB 1.122 32.853 31.700 0.051 0.000 0.977 50 G N -0.456 108.463 108.800 0.198 0.000 2.731 50 G HA2 0.657 4.616 3.960 -0.001 0.000 0.309 50 G HA3 0.657 4.616 3.960 -0.001 0.000 0.309 50 G C -1.597 173.476 174.900 0.290 0.000 1.273 50 G CA -0.543 44.669 45.100 0.187 0.000 0.798 50 G HN 0.576 nan 8.290 nan 0.000 0.509 51 T N -2.794 111.774 114.554 0.024 0.000 2.928 51 T HA 0.836 5.185 4.350 -0.001 0.000 0.296 51 T C -0.508 173.935 174.700 -0.428 0.000 1.000 51 T CA 0.102 62.118 62.100 -0.139 0.000 0.989 51 T CB 1.548 70.166 68.868 -0.416 0.000 1.005 51 T HN 1.976 nan 8.240 nan 0.000 0.442 52 A N 2.436 124.818 122.820 -0.730 0.000 2.539 52 A HA 0.753 5.072 4.320 -0.001 0.000 0.296 52 A C -0.422 176.925 177.584 -0.395 0.000 1.073 52 A CA -0.952 50.678 52.037 -0.679 0.000 0.700 52 A CB 1.672 20.024 19.000 -1.081 0.000 1.296 52 A HN 0.983 nan 8.150 nan 0.000 0.405 53 V N 2.147 121.918 119.914 -0.238 0.000 2.425 53 V HA 0.130 4.250 4.120 -0.001 0.000 0.276 53 V C 1.006 177.044 176.094 -0.093 0.000 1.017 53 V CA 1.054 63.281 62.300 -0.121 0.000 1.062 53 V CB 0.130 31.907 31.823 -0.076 0.000 0.997 53 V HN 0.964 nan 8.190 nan 0.000 0.476 54 T N 2.438 116.959 114.554 -0.055 0.000 3.060 54 T HA 0.136 4.485 4.350 -0.001 0.000 0.249 54 T C 0.600 175.334 174.700 0.057 0.000 1.079 54 T CA 0.787 62.844 62.100 -0.073 0.000 1.013 54 T CB 0.208 69.013 68.868 -0.106 0.000 0.975 54 T HN 0.669 nan 8.240 nan 0.000 0.518 55 S N 0.337 116.082 115.700 0.075 0.000 2.543 55 S HA 0.626 5.095 4.470 -0.001 0.000 0.274 55 S C -1.884 172.781 174.600 0.109 0.000 1.149 55 S CA -0.605 57.668 58.200 0.122 0.000 0.866 55 S CB 1.409 64.684 63.200 0.124 0.000 1.111 55 S HN -0.051 nan 8.310 nan 0.000 0.457 56 V N 3.389 123.380 119.914 0.129 0.000 3.049 56 V HA 0.640 4.760 4.120 -0.001 0.000 0.309 56 V C -1.733 174.478 176.094 0.195 0.000 1.148 56 V CA -0.704 61.680 62.300 0.139 0.000 0.990 56 V CB 2.020 33.900 31.823 0.095 0.000 1.039 56 V HN 0.916 nan 8.190 nan 0.000 0.430 57 Y N 4.014 124.345 120.300 0.053 0.000 2.344 57 Y HA 0.601 5.150 4.550 -0.001 0.000 0.328 57 Y C -0.712 175.208 175.900 0.032 0.000 1.067 57 Y CA -0.816 57.308 58.100 0.039 0.000 1.247 57 Y CB 0.973 39.455 38.460 0.037 0.000 1.113 57 Y HN 0.480 nan 8.280 nan 0.000 0.465 58 I N 5.286 125.655 120.570 -0.335 0.000 2.474 58 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 58 I C 1.238 177.022 176.117 -0.556 0.000 1.048 58 I CA 0.020 61.148 61.300 -0.287 0.000 1.383 58 I CB 1.461 39.348 38.000 -0.189 0.000 1.412 58 I HN 0.708 nan 8.210 nan 0.000 0.531 59 E N 3.099 123.154 120.200 -0.243 0.000 2.150 59 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 59 E C 0.298 176.795 176.600 -0.171 0.000 0.985 59 E CA 1.312 57.633 56.400 -0.130 0.000 0.814 59 E CB 0.312 30.064 29.700 0.086 0.000 0.752 59 E HN 0.586 nan 8.360 nan 0.000 0.466 60 D N -0.347 119.956 120.400 -0.162 0.000 2.407 60 D HA 0.061 4.700 4.640 -0.001 0.000 0.208 60 D C 0.143 176.344 176.300 -0.165 0.000 1.083 60 D CA 0.027 53.955 54.000 -0.121 0.000 0.844 60 D CB 0.793 41.550 40.800 -0.070 0.000 0.967 60 D HN -0.126 nan 8.370 nan 0.000 0.506 61 V N 1.653 121.430 119.914 -0.229 0.000 2.649 61 V HA 0.101 4.221 4.120 -0.001 0.000 0.292 61 V C 1.078 177.007 176.094 -0.274 0.000 1.055 61 V CA -0.126 62.041 62.300 -0.221 0.000 1.023 61 V CB 1.617 33.331 31.823 -0.182 0.000 0.992 61 V HN -0.070 nan 8.190 nan 0.000 0.480 62 L N 3.599 124.642 121.223 -0.300 0.000 2.445 62 L HA 0.352 4.691 4.340 -0.001 0.000 0.207 62 L C 0.749 177.479 176.870 -0.234 0.000 1.053 62 L CA 0.747 55.390 54.840 -0.328 0.000 0.841 62 L CB -0.542 41.212 42.059 -0.508 0.000 1.074 62 L HN 0.621 nan 8.230 nan 0.000 0.479 63 H N -0.270 118.809 119.070 0.015 0.000 2.616 63 H HA 0.288 4.843 4.556 -0.001 0.000 0.353 63 H C 0.274 175.632 175.328 0.051 0.000 1.170 63 H CA -0.659 55.420 56.048 0.051 0.000 1.212 63 H CB 1.600 31.415 29.762 0.087 0.000 1.653 63 H HN 0.048 nan 8.280 nan 0.000 0.537 64 E N 1.043 121.361 120.200 0.197 0.000 2.204 64 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 64 E C 0.250 176.857 176.600 0.011 0.000 0.989 64 E CA 0.801 57.238 56.400 0.061 0.000 0.824 64 E CB 0.100 29.811 29.700 0.019 0.000 0.756 64 E HN 0.418 nan 8.360 nan 0.000 0.477 65 F N 1.097 121.096 119.950 0.080 0.000 2.731 65 F HA 0.137 4.662 4.527 -0.004 0.000 0.304 65 F C 0.631 176.464 175.800 0.054 0.000 1.133 65 F CA -0.126 57.908 58.000 0.057 0.000 1.380 65 F CB 0.482 39.511 39.000 0.048 0.000 1.079 65 F HN -0.214 nan 8.300 nan 0.000 0.550 66 S N -0.153 115.650 115.700 0.172 0.000 2.580 66 S HA 0.179 4.648 4.470 -0.001 0.000 0.274 66 S C 0.420 175.052 174.600 0.052 0.000 1.329 66 S CA -0.401 57.859 58.200 0.099 0.000 1.036 66 S CB 1.100 64.312 63.200 0.021 0.000 0.919 66 S HN 0.202 nan 8.310 nan 0.000 0.515 67 T N 2.704 117.286 114.554 0.046 0.000 2.758 67 T HA 0.569 4.918 4.350 -0.001 0.000 0.285 67 T C -0.488 174.216 174.700 0.006 0.000 0.981 67 T CA -0.790 61.326 62.100 0.027 0.000 0.965 67 T CB -0.321 68.569 68.868 0.037 0.000 0.927 67 T HN 0.439 nan 8.240 nan 0.000 0.448 68 I N 6.759 127.327 120.570 -0.004 0.000 2.336 68 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 68 I C -2.175 173.937 176.117 -0.008 0.000 0.991 68 I CA -2.680 58.612 61.300 -0.014 0.000 1.227 68 I CB 1.574 39.559 38.000 -0.026 0.000 1.366 68 I HN 0.397 nan 8.210 nan 0.000 0.466 69 P HA 0.089 nan 4.420 nan 0.000 0.270 69 P C 0.982 178.278 177.300 -0.007 0.000 1.223 69 P CA 0.717 63.814 63.100 -0.005 0.000 0.785 69 P CB 0.751 32.447 31.700 -0.006 0.000 0.923 70 G N 0.302 109.100 108.800 -0.004 0.000 2.328 70 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.256 70 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.256 70 G C 0.026 174.925 174.900 -0.002 0.000 1.014 70 G CA 0.349 45.446 45.100 -0.004 0.000 0.620 70 G HN 0.528 nan 8.290 nan 0.000 0.530 71 V N 1.868 121.781 119.914 -0.002 0.000 2.350 71 V HA 0.436 4.556 4.120 -0.001 0.000 0.276 71 V C 1.477 177.576 176.094 0.008 0.000 1.028 71 V CA 0.302 62.604 62.300 0.002 0.000 0.860 71 V CB 1.482 33.302 31.823 -0.004 0.000 0.990 71 V HN 0.425 nan 8.190 nan 0.000 0.453 72 K N 3.852 124.262 120.400 0.016 0.000 2.209 72 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 72 K C 0.438 177.047 176.600 0.014 0.000 1.048 72 K CA 1.105 57.401 56.287 0.015 0.000 0.940 72 K CB 0.383 32.894 32.500 0.017 0.000 0.729 72 K HN 0.826 nan 8.250 nan 0.000 0.451 73 E N 2.552 122.764 120.200 0.020 0.000 2.134 73 E HA 0.083 4.432 4.350 -0.001 0.000 0.278 73 E C -0.970 175.634 176.600 0.007 0.000 0.959 73 E CA -0.733 55.678 56.400 0.017 0.000 0.783 73 E CB 1.174 30.895 29.700 0.036 0.000 1.095 73 E HN 0.296 nan 8.360 nan 0.000 0.399 74 D N 1.129 121.530 120.400 0.001 0.000 2.368 74 D HA -0.038 4.601 4.640 -0.001 0.000 0.240 74 D C 1.023 177.309 176.300 -0.024 0.000 1.169 74 D CA -0.659 53.338 54.000 -0.006 0.000 0.906 74 D CB 0.825 41.624 40.800 -0.001 0.000 1.187 74 D HN 0.111 nan 8.370 nan 0.000 0.435 75 V N 1.322 121.217 119.914 -0.032 0.000 2.317 75 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 75 V C 2.243 178.293 176.094 -0.074 0.000 1.065 75 V CA 1.714 63.987 62.300 -0.046 0.000 1.049 75 V CB -0.488 31.308 31.823 -0.045 0.000 0.651 75 V HN 0.609 nan 8.190 nan 0.000 0.450 76 V N 0.055 119.890 119.914 -0.131 0.000 2.490 76 V HA -0.263 3.857 4.120 -0.001 0.000 0.250 76 V C 2.404 178.440 176.094 -0.097 0.000 1.061 76 V CA 2.201 64.393 62.300 -0.180 0.000 1.064 76 V CB -0.686 30.942 31.823 -0.325 0.000 0.670 76 V HN 0.716 nan 8.190 nan 0.000 0.461 77 E N 0.768 120.932 120.200 -0.060 0.000 2.072 77 E HA -0.133 4.216 4.350 -0.001 0.000 0.190 77 E C 2.052 178.648 176.600 -0.007 0.000 0.982 77 E CA 1.362 57.746 56.400 -0.028 0.000 0.803 77 E CB -0.227 29.466 29.700 -0.011 0.000 0.755 77 E HN 0.581 nan 8.360 nan 0.000 0.453 78 I N 1.871 122.440 120.570 -0.003 0.000 2.202 78 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 78 I C 2.646 178.774 176.117 0.018 0.000 1.091 78 I CA 1.345 62.656 61.300 0.018 0.000 1.368 78 I CB -0.759 37.251 38.000 0.017 0.000 1.058 78 I HN 0.304 nan 8.210 nan 0.000 0.410 79 I N -0.740 119.830 120.570 -0.000 0.000 2.530 79 I HA -0.249 3.921 4.170 -0.001 0.000 0.257 79 I C 2.398 178.517 176.117 0.004 0.000 1.179 79 I CA 1.476 62.779 61.300 0.005 0.000 1.440 79 I CB -0.345 37.650 38.000 -0.010 0.000 1.087 79 I HN 0.160 nan 8.210 nan 0.000 0.440 80 L N 1.625 122.844 121.223 -0.006 0.000 2.095 80 L HA -0.076 4.263 4.340 -0.001 0.000 0.204 80 L C 2.316 179.190 176.870 0.006 0.000 1.080 80 L CA 1.790 56.628 54.840 -0.003 0.000 0.759 80 L CB -0.822 41.228 42.059 -0.014 0.000 0.914 80 L HN 0.294 nan 8.230 nan 0.000 0.439 81 N N -0.993 117.717 118.700 0.017 0.000 2.223 81 N HA -0.198 4.542 4.740 -0.001 0.000 0.185 81 N C 1.830 177.357 175.510 0.028 0.000 1.016 81 N CA 1.001 54.069 53.050 0.031 0.000 0.863 81 N CB -0.122 38.398 38.487 0.055 0.000 0.983 81 N HN 0.258 nan 8.380 nan 0.000 0.429 82 L N 0.381 121.621 121.223 0.029 0.000 2.201 82 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 82 L C 2.054 178.912 176.870 -0.020 0.000 1.105 82 L CA 1.013 55.863 54.840 0.017 0.000 0.775 82 L CB -0.131 41.947 42.059 0.030 0.000 0.913 82 L HN 0.157 nan 8.230 nan 0.000 0.440 83 K N -0.416 119.975 120.400 -0.015 0.000 2.280 83 K HA -0.212 4.107 4.320 -0.001 0.000 0.202 83 K C 1.765 178.340 176.600 -0.041 0.000 1.047 83 K CA 1.046 57.314 56.287 -0.031 0.000 0.942 83 K CB 0.041 32.540 32.500 -0.002 0.000 0.739 83 K HN 0.282 nan 8.250 nan 0.000 0.457 84 E N 0.416 120.601 120.200 -0.025 0.000 2.478 84 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 84 E C -0.393 176.188 176.600 -0.031 0.000 1.045 84 E CA -0.182 56.204 56.400 -0.024 0.000 0.868 84 E CB 0.359 30.055 29.700 -0.008 0.000 0.885 84 E HN -0.024 nan 8.360 nan 0.000 0.505 85 L N 1.487 122.685 121.223 -0.042 0.000 2.361 85 L HA 0.152 4.492 4.340 -0.001 0.000 0.278 85 L C -0.712 176.103 176.870 -0.091 0.000 1.113 85 L CA 0.173 54.979 54.840 -0.056 0.000 0.849 85 L CB 1.346 43.362 42.059 -0.072 0.000 1.155 85 L HN -0.173 nan 8.230 nan 0.000 0.452 86 V N 7.317 127.183 119.914 -0.080 0.000 2.357 86 V HA 0.672 4.791 4.120 -0.001 0.000 0.284 86 V C -0.442 175.584 176.094 -0.115 0.000 1.018 86 V CA -0.310 61.930 62.300 -0.100 0.000 0.841 86 V CB 1.698 33.481 31.823 -0.066 0.000 0.991 86 V HN 0.667 nan 8.190 nan 0.000 0.437 87 V N 4.326 124.137 119.914 -0.170 0.000 3.103 87 V HA 0.783 4.902 4.120 -0.001 0.000 0.318 87 V C -0.389 175.527 176.094 -0.298 0.000 1.114 87 V CA -1.118 61.067 62.300 -0.191 0.000 1.020 87 V CB 1.944 33.662 31.823 -0.176 0.000 1.085 87 V HN 0.968 nan 8.190 nan 0.000 0.446 88 R N 1.202 121.539 120.500 -0.272 0.000 2.512 88 R HA 0.564 4.903 4.340 -0.001 0.000 0.291 88 R C -1.903 174.282 176.300 -0.192 0.000 1.097 88 R CA -0.451 55.461 56.100 -0.313 0.000 0.940 88 R CB 1.406 31.623 30.300 -0.138 0.000 1.198 88 R HN 0.738 nan 8.270 nan 0.000 0.429 89 F N 3.412 123.368 119.950 0.010 0.000 2.403 89 F HA 0.333 4.860 4.527 -0.001 0.000 0.326 89 F C 1.194 177.003 175.800 0.014 0.000 1.081 89 F CA -1.216 56.790 58.000 0.010 0.000 1.041 89 F CB 0.577 39.584 39.000 0.011 0.000 1.234 89 F HN 0.411 nan 8.300 nan 0.000 0.503 90 L N 1.371 122.720 121.223 0.211 0.000 2.416 90 L HA 0.294 4.633 4.340 -0.001 0.000 0.216 90 L C -0.357 176.580 176.870 0.112 0.000 1.098 90 L CA 0.810 55.721 54.840 0.119 0.000 0.840 90 L CB -0.540 41.567 42.059 0.081 0.000 0.981 90 L HN 0.850 nan 8.230 nan 0.000 0.462 91 N N -4.015 114.762 118.700 0.128 0.000 2.494 91 N HA 0.429 5.168 4.740 -0.001 0.000 0.270 91 N C -2.507 173.051 175.510 0.081 0.000 1.285 91 N CA -1.682 51.419 53.050 0.086 0.000 0.812 91 N CB 0.595 39.112 38.487 0.051 0.000 1.557 91 N HN -0.404 nan 8.380 nan 0.000 0.487 92 P HA -0.209 nan 4.420 nan 0.000 0.218 92 P C 0.779 178.083 177.300 0.006 0.000 1.152 92 P CA 1.668 64.794 63.100 0.043 0.000 0.857 92 P CB 0.099 31.817 31.700 0.030 0.000 0.787 93 S N -1.060 114.637 115.700 -0.006 0.000 2.423 93 S HA -0.147 4.322 4.470 -0.001 0.000 0.238 93 S C 0.804 175.357 174.600 -0.079 0.000 1.028 93 S CA 0.949 59.129 58.200 -0.032 0.000 1.000 93 S CB -0.907 62.279 63.200 -0.024 0.000 0.797 93 S HN 0.124 nan 8.310 nan 0.000 0.487 94 L N 1.893 123.051 121.223 -0.109 0.000 2.397 94 L HA 0.288 4.627 4.340 -0.001 0.000 0.263 94 L C 1.216 177.879 176.870 -0.345 0.000 1.136 94 L CA -0.014 54.650 54.840 -0.294 0.000 1.019 94 L CB 0.342 42.161 42.059 -0.399 0.000 1.352 94 L HN 0.074 nan 8.230 nan 0.000 0.420 95 Q N 0.456 120.119 119.800 -0.229 0.000 2.013 95 Q HA 0.027 4.367 4.340 -0.001 0.000 0.195 95 Q C 0.705 176.602 176.000 -0.172 0.000 0.974 95 Q CA 1.054 56.780 55.803 -0.128 0.000 0.826 95 Q CB 0.441 29.140 28.738 -0.066 0.000 0.895 95 Q HN 0.541 nan 8.270 nan 0.000 0.448 96 T N 0.664 115.108 114.554 -0.182 0.000 2.842 96 T HA 0.484 4.834 4.350 -0.001 0.000 0.308 96 T C -1.027 173.556 174.700 -0.195 0.000 1.041 96 T CA -0.594 61.425 62.100 -0.134 0.000 0.964 96 T CB 0.733 69.570 68.868 -0.051 0.000 0.972 96 T HN -0.115 nan 8.240 nan 0.000 0.460 97 V N 5.299 125.067 119.914 -0.243 0.000 2.398 97 V HA 0.458 4.577 4.120 -0.001 0.000 0.286 97 V C 0.620 176.678 176.094 -0.059 0.000 1.026 97 V CA -0.777 61.408 62.300 -0.192 0.000 0.868 97 V CB 1.793 33.440 31.823 -0.293 0.000 0.982 97 V HN 0.952 nan 8.190 nan 0.000 0.443 98 T N 6.491 121.022 114.554 -0.037 0.000 2.738 98 T HA 0.431 4.780 4.350 -0.001 0.000 0.298 98 T C -0.305 174.407 174.700 0.020 0.000 0.962 98 T CA -0.165 61.935 62.100 0.000 0.000 0.972 98 T CB 0.561 69.433 68.868 0.007 0.000 0.928 98 T HN 0.296 nan 8.240 nan 0.000 0.474 99 L N 4.993 126.221 121.223 0.009 0.000 2.371 99 L HA 0.549 4.889 4.340 -0.001 0.000 0.272 99 L C -0.568 176.438 176.870 0.227 0.000 1.124 99 L CA -0.191 54.672 54.840 0.038 0.000 0.816 99 L CB 0.547 42.466 42.059 -0.234 0.000 1.129 99 L HN 0.545 nan 8.230 nan 0.000 0.448 100 L N 5.368 126.782 121.223 0.318 0.000 2.342 100 L HA 0.729 5.068 4.340 -0.001 0.000 0.271 100 L C -0.906 176.120 176.870 0.260 0.000 1.008 100 L CA -0.740 54.268 54.840 0.281 0.000 0.818 100 L CB 2.006 44.148 42.059 0.138 0.000 1.296 100 L HN 0.524 nan 8.230 nan 0.000 0.427 101 L N 2.615 123.859 121.223 0.035 0.000 2.592 101 L HA 0.523 4.863 4.340 -0.001 0.000 0.258 101 L C -1.691 175.075 176.870 -0.173 0.000 0.926 101 L CA -0.390 54.297 54.840 -0.254 0.000 0.885 101 L CB 1.995 43.448 42.059 -1.010 0.000 1.380 101 L HN 0.690 nan 8.230 nan 0.000 0.415 102 K N 4.400 124.711 120.400 -0.148 0.000 2.581 102 K HA 0.836 5.156 4.320 -0.001 0.000 0.249 102 K C -2.079 174.459 176.600 -0.102 0.000 0.966 102 K CA -0.312 55.915 56.287 -0.099 0.000 0.811 102 K CB 2.045 34.518 32.500 -0.046 0.000 1.223 102 K HN 0.716 nan 8.250 nan 0.000 0.438 103 A N 4.138 126.897 122.820 -0.102 0.000 2.356 103 A HA 0.545 4.864 4.320 -0.001 0.000 0.310 103 A C -1.181 176.367 177.584 -0.061 0.000 1.075 103 A CA -0.689 51.296 52.037 -0.086 0.000 0.746 103 A CB 1.235 20.169 19.000 -0.110 0.000 1.221 103 A HN 0.805 nan 8.150 nan 0.000 0.443 104 E N 0.720 120.893 120.200 -0.045 0.000 2.263 104 E HA 0.642 4.992 4.350 -0.001 0.000 0.264 104 E C 0.619 177.202 176.600 -0.028 0.000 0.923 104 E CA -0.017 56.363 56.400 -0.033 0.000 0.802 104 E CB 1.990 31.674 29.700 -0.025 0.000 1.228 104 E HN 1.535 nan 8.360 nan 0.000 0.417 105 G N 1.929 110.716 108.800 -0.022 0.000 2.525 105 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.248 105 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.248 105 G C -2.079 172.812 174.900 -0.015 0.000 1.238 105 G CA -0.465 44.625 45.100 -0.016 0.000 0.926 105 G HN 0.519 nan 8.290 nan 0.000 0.574 106 P HA 0.174 nan 4.420 nan 0.000 0.244 106 P C 0.476 177.771 177.300 -0.007 0.000 1.211 106 P CA 1.091 64.187 63.100 -0.006 0.000 0.760 106 P CB 0.013 31.711 31.700 -0.004 0.000 0.961 107 K N 0.562 120.952 120.400 -0.017 0.000 2.156 107 K HA 0.218 4.537 4.320 -0.001 0.000 0.250 107 K C -0.114 176.471 176.600 -0.027 0.000 0.955 107 K CA -0.636 55.640 56.287 -0.019 0.000 0.855 107 K CB 0.877 33.359 32.500 -0.029 0.000 1.101 107 K HN -0.126 nan 8.250 nan 0.000 0.434 108 E N 2.144 122.334 120.200 -0.017 0.000 2.166 108 E HA 0.083 4.432 4.350 -0.001 0.000 0.279 108 E C -0.575 175.936 176.600 -0.148 0.000 1.095 108 E CA -0.382 55.996 56.400 -0.037 0.000 0.888 108 E CB 0.729 30.468 29.700 0.066 0.000 1.041 108 E HN 0.240 nan 8.360 nan 0.000 0.414 109 V N 4.339 124.132 119.914 -0.202 0.000 2.521 109 V HA 0.066 4.185 4.120 -0.001 0.000 0.286 109 V C 0.491 176.407 176.094 -0.296 0.000 1.034 109 V CA 0.236 62.404 62.300 -0.219 0.000 1.045 109 V CB 0.276 31.982 31.823 -0.194 0.000 0.974 109 V HN 0.567 nan 8.190 nan 0.000 0.480 110 K N 2.598 122.882 120.400 -0.193 0.000 2.352 110 K HA 0.709 5.029 4.320 -0.001 0.000 0.240 110 K C 1.121 177.711 176.600 -0.017 0.000 1.017 110 K CA -0.353 55.860 56.287 -0.124 0.000 0.851 110 K CB 1.903 34.359 32.500 -0.074 0.000 1.261 110 K HN 0.546 nan 8.250 nan 0.000 0.451 111 A N 1.144 124.019 122.820 0.092 0.000 2.076 111 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 111 A C 1.726 179.488 177.584 0.298 0.000 1.160 111 A CA 1.371 53.578 52.037 0.283 0.000 0.653 111 A CB -0.589 18.519 19.000 0.179 0.000 0.801 111 A HN 0.761 nan 8.150 nan 0.000 0.455 112 R N -0.551 120.027 120.500 0.130 0.000 2.235 112 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 112 R C 0.338 176.683 176.300 0.075 0.000 1.059 112 R CA 1.219 57.381 56.100 0.103 0.000 0.997 112 R CB -0.571 29.760 30.300 0.052 0.000 0.884 112 R HN 0.227 nan 8.270 nan 0.000 0.462 113 D N 0.632 121.032 120.400 -0.000 0.000 2.371 113 D HA 0.000 4.639 4.640 -0.001 0.000 0.221 113 D C -0.383 175.836 176.300 -0.135 0.000 0.986 113 D CA 0.565 54.505 54.000 -0.099 0.000 0.899 113 D CB -0.101 40.582 40.800 -0.195 0.000 0.902 113 D HN 0.095 nan 8.370 nan 0.000 0.530 114 F N 1.026 120.974 119.950 -0.003 0.000 2.504 114 F HA 0.116 4.643 4.527 -0.001 0.000 0.369 114 F C 0.660 176.466 175.800 0.010 0.000 1.082 114 F CA -1.324 56.679 58.000 0.006 0.000 1.216 114 F CB 0.411 39.419 39.000 0.012 0.000 1.108 114 F HN -0.160 nan 8.300 nan 0.000 0.554 115 L N 4.893 126.221 121.223 0.175 0.000 2.559 115 L HA 0.297 4.637 4.340 -0.001 0.000 0.274 115 L C -2.624 174.317 176.870 0.119 0.000 1.205 115 L CA -1.601 53.305 54.840 0.110 0.000 0.907 115 L CB -0.952 41.155 42.059 0.079 0.000 1.153 115 L HN 0.274 nan 8.230 nan 0.000 0.490 116 P HA 0.144 nan 4.420 nan 0.000 0.265 116 P C -0.843 176.494 177.300 0.061 0.000 1.187 116 P CA -0.061 63.083 63.100 0.073 0.000 0.766 116 P CB 0.833 32.566 31.700 0.055 0.000 0.820 117 V N 2.685 122.634 119.914 0.058 0.000 2.495 117 V HA 0.372 4.492 4.120 -0.001 0.000 0.298 117 V C 1.255 177.374 176.094 0.042 0.000 1.031 117 V CA -0.167 62.160 62.300 0.045 0.000 0.871 117 V CB 1.099 32.947 31.823 0.042 0.000 0.988 117 V HN 0.705 nan 8.190 nan 0.000 0.432 118 A N 3.554 126.392 122.820 0.030 0.000 1.873 118 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 118 A C 1.369 178.975 177.584 0.038 0.000 1.269 118 A CA 2.823 54.877 52.037 0.028 0.000 0.671 118 A CB -0.572 18.437 19.000 0.016 0.000 0.842 118 A HN 0.910 nan 8.150 nan 0.000 0.460 119 D N -1.719 118.705 120.400 0.040 0.000 2.340 119 D HA 0.336 4.976 4.640 -0.001 0.000 0.217 119 D C -0.242 176.128 176.300 0.116 0.000 1.081 119 D CA 0.052 54.090 54.000 0.063 0.000 0.842 119 D CB 0.408 41.238 40.800 0.050 0.000 0.934 119 D HN 0.187 nan 8.370 nan 0.000 0.511 120 V N 0.801 120.786 119.914 0.118 0.000 2.581 120 V HA 0.399 4.518 4.120 -0.001 0.000 0.303 120 V C -0.062 176.094 176.094 0.103 0.000 1.041 120 V CA -0.953 61.455 62.300 0.180 0.000 0.907 120 V CB 2.321 34.270 31.823 0.210 0.000 0.994 120 V HN 0.020 nan 8.190 nan 0.000 0.442 121 E N 3.663 123.910 120.200 0.077 0.000 2.272 121 E HA 0.549 4.898 4.350 -0.001 0.000 0.269 121 E C -1.648 174.953 176.600 0.003 0.000 0.877 121 E CA -0.763 55.659 56.400 0.036 0.000 0.755 121 E CB 2.009 31.725 29.700 0.026 0.000 1.192 121 E HN 0.656 nan 8.360 nan 0.000 0.422 122 I N 5.543 126.117 120.570 0.006 0.000 2.307 122 I HA 0.116 4.286 4.170 -0.001 0.000 0.289 122 I C 1.223 177.338 176.117 -0.004 0.000 1.021 122 I CA -0.544 60.749 61.300 -0.012 0.000 1.224 122 I CB 1.114 39.116 38.000 0.004 0.000 1.376 122 I HN 0.579 nan 8.210 nan 0.000 0.470 123 M N 3.096 122.685 119.600 -0.019 0.000 2.562 123 M HA 0.039 4.519 4.480 -0.001 0.000 0.257 123 M C 0.766 177.067 176.300 0.001 0.000 1.099 123 M CA 0.864 56.160 55.300 -0.008 0.000 1.099 123 M CB -0.788 31.802 32.600 -0.016 0.000 1.427 123 M HN 0.480 nan 8.290 nan 0.000 0.489 124 N N 1.296 119.995 118.700 -0.002 0.000 2.908 124 N HA 0.183 4.922 4.740 -0.001 0.000 0.316 124 N C -2.080 173.447 175.510 0.029 0.000 1.619 124 N CA -1.322 51.734 53.050 0.009 0.000 1.045 124 N CB 0.879 39.364 38.487 -0.004 0.000 1.357 124 N HN 0.025 nan 8.380 nan 0.000 0.501 125 P HA -0.035 nan 4.420 nan 0.000 0.214 125 P C 0.779 178.106 177.300 0.046 0.000 1.162 125 P CA 0.968 64.097 63.100 0.048 0.000 0.874 125 P CB 0.489 32.212 31.700 0.040 0.000 0.784 126 D N -0.827 119.596 120.400 0.038 0.000 2.363 126 D HA -0.009 4.631 4.640 -0.001 0.000 0.226 126 D C 0.718 177.048 176.300 0.051 0.000 1.020 126 D CA 0.017 54.041 54.000 0.039 0.000 0.892 126 D CB -0.181 40.642 40.800 0.039 0.000 0.900 126 D HN 0.024 nan 8.370 nan 0.000 0.531 127 L N 1.539 122.793 121.223 0.052 0.000 2.529 127 L HA -0.085 4.254 4.340 -0.001 0.000 0.287 127 L C 0.143 177.057 176.870 0.074 0.000 1.241 127 L CA 0.476 55.356 54.840 0.067 0.000 0.857 127 L CB 0.396 42.488 42.059 0.056 0.000 1.113 127 L HN 0.025 nan 8.230 nan 0.000 0.504 128 H N 5.761 124.846 119.070 0.025 0.000 2.640 128 H HA 0.201 4.756 4.556 -0.001 0.000 0.297 128 H C 0.596 175.939 175.328 0.025 0.000 1.073 128 H CA -0.477 55.583 56.048 0.020 0.000 1.305 128 H CB 1.002 30.769 29.762 0.009 0.000 1.404 128 H HN 0.615 nan 8.280 nan 0.000 0.459 129 I N 2.866 123.340 120.570 -0.160 0.000 2.385 129 I HA 0.109 4.278 4.170 -0.001 0.000 0.244 129 I C 1.105 177.221 176.117 -0.001 0.000 1.089 129 I CA 0.864 62.145 61.300 -0.033 0.000 1.410 129 I CB -0.481 37.495 38.000 -0.041 0.000 1.117 129 I HN 0.561 nan 8.210 nan 0.000 0.429 130 A N -0.064 122.669 122.820 -0.144 0.000 2.540 130 A HA 0.570 4.890 4.320 -0.001 0.000 0.291 130 A C -0.665 176.966 177.584 0.077 0.000 1.083 130 A CA -0.185 51.878 52.037 0.044 0.000 0.650 130 A CB 0.844 19.847 19.000 0.004 0.000 1.292 130 A HN 0.149 nan 8.150 nan 0.000 0.435 131 T N -0.721 113.922 114.554 0.149 0.000 2.864 131 T HA 0.606 4.956 4.350 -0.001 0.000 0.310 131 T C -1.021 173.705 174.700 0.042 0.000 1.040 131 T CA -0.313 61.856 62.100 0.115 0.000 0.977 131 T CB 0.562 69.507 68.868 0.128 0.000 0.976 131 T HN 0.702 nan 8.240 nan 0.000 0.459 132 L N 3.029 124.261 121.223 0.015 0.000 2.282 132 L HA 0.513 4.853 4.340 -0.001 0.000 0.288 132 L C 1.152 178.024 176.870 0.002 0.000 1.033 132 L CA -0.281 54.559 54.840 -0.000 0.000 0.807 132 L CB 1.561 43.609 42.059 -0.018 0.000 1.209 132 L HN 0.879 nan 8.230 nan 0.000 0.423 133 E N 2.831 123.033 120.200 0.002 0.000 2.022 133 E HA 0.130 4.479 4.350 -0.001 0.000 0.190 133 E C -0.382 176.217 176.600 -0.002 0.000 0.973 133 E CA 0.808 57.210 56.400 0.002 0.000 0.816 133 E CB 0.396 30.097 29.700 0.003 0.000 0.781 133 E HN 0.601 nan 8.360 nan 0.000 0.456 134 E N -2.158 118.040 120.200 -0.004 0.000 2.378 134 E HA 0.284 4.633 4.350 -0.001 0.000 0.283 134 E C -0.889 175.707 176.600 -0.007 0.000 0.979 134 E CA 0.163 56.560 56.400 -0.005 0.000 0.795 134 E CB 1.744 31.441 29.700 -0.004 0.000 1.221 134 E HN 0.462 nan 8.360 nan 0.000 0.428 135 G N 1.787 110.582 108.800 -0.008 0.000 2.225 135 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.267 135 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.267 135 G C 0.417 175.311 174.900 -0.011 0.000 1.024 135 G CA 0.265 45.359 45.100 -0.009 0.000 0.784 135 G HN 0.586 nan 8.290 nan 0.000 0.507 136 G N 0.038 108.830 108.800 -0.013 0.000 2.391 136 G HA2 0.528 4.487 3.960 -0.001 0.000 0.305 136 G HA3 0.528 4.487 3.960 -0.001 0.000 0.305 136 G C 0.461 175.348 174.900 -0.022 0.000 1.072 136 G CA -0.068 45.022 45.100 -0.016 0.000 1.016 136 G HN 0.653 nan 8.290 nan 0.000 0.418 137 R N 3.499 123.986 120.500 -0.022 0.000 2.357 137 R HA 0.545 4.884 4.340 -0.001 0.000 0.296 137 R C -1.556 174.724 176.300 -0.033 0.000 1.052 137 R CA -0.575 55.510 56.100 -0.026 0.000 0.988 137 R CB 1.092 31.378 30.300 -0.023 0.000 1.025 137 R HN 0.444 nan 8.270 nan 0.000 0.469 138 L N 4.060 125.260 121.223 -0.038 0.000 2.752 138 L HA 0.280 4.619 4.340 -0.001 0.000 0.257 138 L C -1.991 174.851 176.870 -0.047 0.000 0.968 138 L CA -0.416 54.395 54.840 -0.048 0.000 0.953 138 L CB 1.498 43.519 42.059 -0.062 0.000 1.286 138 L HN 0.780 nan 8.230 nan 0.000 0.443 139 N N 6.060 124.744 118.700 -0.027 0.000 2.577 139 N HA 0.606 5.346 4.740 -0.001 0.000 0.275 139 N C -1.179 174.354 175.510 0.039 0.000 1.091 139 N CA -0.437 52.613 53.050 0.000 0.000 0.843 139 N CB 1.139 39.639 38.487 0.021 0.000 1.295 139 N HN 0.545 nan 8.380 nan 0.000 0.530 140 M N 0.572 120.201 119.600 0.048 0.000 2.530 140 M HA 0.606 5.085 4.480 -0.001 0.000 0.307 140 M C -1.159 175.250 176.300 0.182 0.000 1.161 140 M CA -0.699 54.669 55.300 0.114 0.000 0.903 140 M CB 2.494 35.143 32.600 0.082 0.000 1.711 140 M HN 0.189 nan 8.290 nan 0.000 0.451 141 E N 2.631 122.970 120.200 0.232 0.000 2.141 141 E HA 0.491 4.841 4.350 -0.001 0.000 0.259 141 E C -0.818 175.899 176.600 0.195 0.000 0.883 141 E CA -0.935 55.591 56.400 0.209 0.000 0.744 141 E CB 2.168 31.968 29.700 0.166 0.000 1.150 141 E HN 0.629 nan 8.360 nan 0.000 0.420 142 V N 0.842 120.867 119.914 0.186 0.000 2.357 142 V HA 0.460 4.579 4.120 -0.001 0.000 0.284 142 V C 0.064 176.182 176.094 0.040 0.000 1.018 142 V CA -1.049 61.316 62.300 0.109 0.000 0.841 142 V CB 1.337 33.214 31.823 0.090 0.000 0.991 142 V HN 0.647 nan 8.190 nan 0.000 0.437 143 R N 3.866 124.394 120.500 0.046 0.000 2.340 143 R HA 0.646 4.985 4.340 -0.001 0.000 0.300 143 R C -1.161 175.153 176.300 0.024 0.000 1.069 143 R CA -0.286 55.834 56.100 0.032 0.000 0.984 143 R CB 1.392 31.718 30.300 0.045 0.000 1.003 143 R HN 0.736 nan 8.270 nan 0.000 0.459 144 V N 4.192 124.134 119.914 0.046 0.000 2.628 144 V HA 0.415 4.534 4.120 -0.001 0.000 0.306 144 V C -0.701 175.527 176.094 0.224 0.000 1.045 144 V CA -0.723 61.646 62.300 0.115 0.000 0.905 144 V CB 2.005 33.944 31.823 0.193 0.000 0.997 144 V HN 0.876 nan 8.190 nan 0.000 0.436 145 D N 1.264 121.852 120.400 0.313 0.000 2.579 145 D HA 0.668 5.307 4.640 -0.001 0.000 0.257 145 D C -0.692 176.003 176.300 0.659 0.000 1.176 145 D CA -0.849 53.396 54.000 0.409 0.000 0.914 145 D CB 1.714 42.694 40.800 0.300 0.000 1.431 145 D HN 0.683 nan 8.370 nan 0.000 0.454 146 R N -0.087 120.721 120.500 0.513 0.000 2.409 146 R HA 0.835 5.174 4.340 -0.001 0.000 0.313 146 R C -0.457 175.846 176.300 0.004 0.000 0.953 146 R CA -0.736 55.636 56.100 0.452 0.000 0.849 146 R CB 1.554 32.120 30.300 0.442 0.000 1.171 146 R HN 0.486 nan 8.270 nan 0.000 0.458 147 G N 1.390 109.929 108.800 -0.435 0.000 2.947 147 G HA2 0.595 4.555 3.960 -0.001 0.000 0.293 147 G HA3 0.595 4.555 3.960 -0.001 0.000 0.293 147 G C -1.189 173.395 174.900 -0.526 0.000 1.243 147 G CA -0.247 44.364 45.100 -0.816 0.000 0.802 147 G HN 0.697 nan 8.290 nan 0.000 0.560 148 V N -2.653 116.985 119.914 -0.460 0.000 2.841 148 V HA 0.916 5.035 4.120 -0.001 0.000 0.310 148 V C 0.760 176.843 176.094 -0.017 0.000 1.090 148 V CA 0.316 62.550 62.300 -0.109 0.000 0.930 148 V CB 0.725 32.515 31.823 -0.056 0.000 1.014 148 V HN 2.693 nan 8.190 nan 0.000 0.425 149 G N 2.168 111.049 108.800 0.136 0.000 2.553 149 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.242 149 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.242 149 G C -1.050 174.042 174.900 0.319 0.000 1.277 149 G CA 0.569 45.782 45.100 0.189 0.000 0.910 149 G HN 2.085 nan 8.290 nan 0.000 0.576 150 Y N 0.150 120.528 120.300 0.129 0.000 2.335 150 Y HA 0.610 5.164 4.550 0.006 0.000 0.338 150 Y C -0.019 175.961 175.900 0.134 0.000 0.977 150 Y CA -0.891 57.294 58.100 0.143 0.000 1.114 150 Y CB 1.910 40.427 38.460 0.096 0.000 1.182 150 Y HN 0.686 nan 8.280 nan 0.000 0.463 151 V N 8.528 128.191 119.914 -0.417 0.000 2.419 151 V HA 0.363 4.483 4.120 -0.001 0.000 0.287 151 V C -2.457 173.355 176.094 -0.470 0.000 1.017 151 V CA -2.182 59.932 62.300 -0.310 0.000 0.844 151 V CB 1.367 33.159 31.823 -0.052 0.000 1.011 151 V HN 0.709 nan 8.190 nan 0.000 0.429 152 P HA 0.084 nan 4.420 nan 0.000 0.266 152 P C 0.917 178.202 177.300 -0.025 0.000 1.195 152 P CA 0.237 63.195 63.100 -0.238 0.000 0.768 152 P CB 0.897 32.557 31.700 -0.067 0.000 0.838 153 A N 3.252 126.081 122.820 0.014 0.000 2.032 153 A HA -0.243 4.076 4.320 -0.001 0.000 0.221 153 A C 2.010 179.439 177.584 -0.258 0.000 1.165 153 A CA 1.556 53.582 52.037 -0.019 0.000 0.645 153 A CB -0.961 18.057 19.000 0.029 0.000 0.807 153 A HN 0.617 nan 8.150 nan 0.000 0.453 154 E N -0.524 119.609 120.200 -0.113 0.000 2.152 154 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 154 E C 1.907 178.445 176.600 -0.103 0.000 0.983 154 E CA 0.883 57.223 56.400 -0.100 0.000 0.818 154 E CB -0.028 29.654 29.700 -0.031 0.000 0.758 154 E HN 0.634 nan 8.360 nan 0.000 0.467 155 K N -0.533 119.827 120.400 -0.066 0.000 2.031 155 K HA -0.146 4.173 4.320 -0.001 0.000 0.205 155 K C 2.125 178.725 176.600 -0.000 0.000 1.049 155 K CA 1.661 57.938 56.287 -0.018 0.000 0.939 155 K CB -0.102 32.406 32.500 0.013 0.000 0.717 155 K HN 0.319 nan 8.250 nan 0.000 0.438 156 H N -1.466 117.594 119.070 -0.016 0.000 2.268 156 H HA 0.228 4.782 4.556 -0.003 0.000 0.313 156 H C 0.564 175.896 175.328 0.007 0.000 1.056 156 H CA 0.501 56.547 56.048 -0.004 0.000 1.369 156 H CB -0.463 29.304 29.762 0.008 0.000 1.422 156 H HN 0.146 nan 8.280 nan 0.000 0.520 157 G N 1.231 109.632 108.800 -0.665 0.000 3.402 157 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.686 157 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.686 157 G C -0.442 174.469 174.900 0.019 0.000 0.983 157 G CA -0.169 44.762 45.100 -0.282 0.000 0.821 157 G HN 0.569 nan 8.290 nan 0.000 0.500 158 I N 2.067 122.675 120.570 0.064 0.000 2.696 158 I HA 0.278 4.448 4.170 -0.001 0.000 0.284 158 I C 1.140 177.305 176.117 0.080 0.000 1.129 158 I CA -0.118 61.265 61.300 0.139 0.000 1.410 158 I CB 0.982 39.063 38.000 0.135 0.000 1.399 158 I HN 0.497 nan 8.210 nan 0.000 0.579 159 K N 3.544 123.987 120.400 0.072 0.000 2.533 159 K HA 0.160 4.480 4.320 -0.001 0.000 0.202 159 K C 0.232 176.847 176.600 0.026 0.000 1.096 159 K CA -0.222 56.091 56.287 0.043 0.000 1.056 159 K CB 0.656 33.176 32.500 0.034 0.000 0.890 159 K HN 0.570 nan 8.250 nan 0.000 0.552 160 D N 1.906 122.324 120.400 0.030 0.000 2.106 160 D HA -0.117 4.523 4.640 -0.001 0.000 0.194 160 D C 0.475 176.742 176.300 -0.054 0.000 0.988 160 D CA 1.413 55.408 54.000 -0.009 0.000 0.845 160 D CB 0.344 41.144 40.800 0.001 0.000 0.990 160 D HN 0.035 nan 8.370 nan 0.000 0.448 161 R N -0.128 120.334 120.500 -0.064 0.000 2.599 161 R HA 0.202 4.541 4.340 -0.001 0.000 0.295 161 R C 1.072 177.398 176.300 0.044 0.000 0.963 161 R CA -0.457 55.566 56.100 -0.128 0.000 0.883 161 R CB 1.812 31.779 30.300 -0.555 0.000 1.171 161 R HN 0.010 nan 8.270 nan 0.000 0.450 162 I N 2.638 123.239 120.570 0.053 0.000 2.300 162 I HA -0.280 3.889 4.170 -0.001 0.000 0.252 162 I C 0.316 176.529 176.117 0.160 0.000 1.119 162 I CA 2.024 63.380 61.300 0.093 0.000 1.384 162 I CB -0.123 37.918 38.000 0.069 0.000 1.062 162 I HN 0.687 nan 8.210 nan 0.000 0.426 163 N N 0.773 119.645 118.700 0.287 0.000 2.336 163 N HA 0.327 5.067 4.740 -0.001 0.000 0.189 163 N C 0.492 176.146 175.510 0.241 0.000 1.113 163 N CA 0.206 53.408 53.050 0.252 0.000 0.858 163 N CB 0.116 38.734 38.487 0.219 0.000 0.970 163 N HN 0.513 nan 8.380 nan 0.000 0.471 164 A N 1.302 124.344 122.820 0.370 0.000 2.332 164 A HA 0.506 4.825 4.320 -0.001 0.000 0.258 164 A C 0.088 177.767 177.584 0.159 0.000 1.087 164 A CA -0.322 51.905 52.037 0.317 0.000 0.802 164 A CB 0.126 19.312 19.000 0.310 0.000 1.042 164 A HN 0.325 nan 8.150 nan 0.000 0.489 165 I N -0.945 119.700 120.570 0.125 0.000 2.466 165 I HA 0.566 4.736 4.170 -0.001 0.000 0.289 165 I C -2.736 173.439 176.117 0.097 0.000 1.026 165 I CA -2.658 58.696 61.300 0.090 0.000 1.078 165 I CB 2.418 40.456 38.000 0.064 0.000 1.249 165 I HN 0.353 nan 8.210 nan 0.000 0.429 166 P HA 0.228 nan 4.420 nan 0.000 0.272 166 P C -0.659 176.722 177.300 0.135 0.000 1.223 166 P CA -0.129 63.053 63.100 0.138 0.000 0.784 166 P CB 1.803 33.477 31.700 -0.044 0.000 0.923 167 V N 1.199 121.242 119.914 0.214 0.000 2.914 167 V HA 0.272 4.391 4.120 -0.001 0.000 0.314 167 V C 0.099 176.299 176.094 0.176 0.000 1.084 167 V CA -0.832 61.551 62.300 0.138 0.000 0.963 167 V CB 1.858 33.724 31.823 0.072 0.000 1.025 167 V HN 0.481 nan 8.190 nan 0.000 0.432 168 D N 2.270 122.734 120.400 0.105 0.000 2.414 168 D HA 0.324 4.964 4.640 -0.001 0.000 0.242 168 D C 0.224 176.531 176.300 0.012 0.000 1.129 168 D CA 0.171 54.204 54.000 0.056 0.000 0.885 168 D CB 1.598 42.483 40.800 0.142 0.000 1.198 168 D HN 0.767 nan 8.370 nan 0.000 0.437 169 A N 2.090 124.861 122.820 -0.082 0.000 2.376 169 A HA 0.322 4.641 4.320 -0.001 0.000 0.298 169 A C 0.364 177.996 177.584 0.080 0.000 1.271 169 A CA -0.728 51.298 52.037 -0.018 0.000 0.926 169 A CB -0.152 19.008 19.000 0.265 0.000 1.141 169 A HN 0.387 nan 8.150 nan 0.000 0.539 170 V N 1.118 120.963 119.914 -0.116 0.000 2.221 170 V HA 0.422 4.541 4.120 -0.001 0.000 0.258 170 V C 0.308 176.274 176.094 -0.215 0.000 1.179 170 V CA -0.140 62.145 62.300 -0.025 0.000 1.022 170 V CB -1.283 30.514 31.823 -0.042 0.000 1.228 170 V HN 0.708 nan 8.190 nan 0.000 0.487 171 F N 1.791 121.790 119.950 0.081 0.000 2.289 171 F HA 0.248 4.773 4.527 -0.004 0.000 0.280 171 F C 2.039 177.863 175.800 0.040 0.000 1.045 171 F CA 1.155 59.180 58.000 0.041 0.000 1.236 171 F CB -0.208 38.813 39.000 0.035 0.000 1.116 171 F HN 0.465 nan 8.300 nan 0.000 0.550 172 S N 2.428 118.286 115.700 0.264 0.000 2.737 172 S HA -0.026 4.444 4.470 -0.001 0.000 0.315 172 S C -1.728 172.943 174.600 0.118 0.000 1.236 172 S CA -0.982 57.319 58.200 0.168 0.000 1.093 172 S CB 0.374 63.660 63.200 0.144 0.000 0.832 172 S HN -0.097 nan 8.310 nan 0.000 0.507 173 P HA -0.038 nan 4.420 nan 0.000 0.223 173 P C -0.128 177.231 177.300 0.097 0.000 1.144 173 P CA 0.483 63.625 63.100 0.071 0.000 0.783 173 P CB 0.098 31.832 31.700 0.057 0.000 0.771 174 V N 0.706 120.689 119.914 0.115 0.000 2.508 174 V HA 0.068 4.187 4.120 -0.001 0.000 0.281 174 V C 1.702 177.882 176.094 0.144 0.000 1.041 174 V CA 0.397 62.786 62.300 0.147 0.000 1.016 174 V CB 0.890 32.800 31.823 0.145 0.000 0.984 174 V HN 0.041 nan 8.190 nan 0.000 0.478 175 R N 3.237 123.842 120.500 0.176 0.000 2.128 175 R HA 0.309 4.648 4.340 -0.001 0.000 0.211 175 R C 0.396 176.773 176.300 0.129 0.000 1.067 175 R CA 0.455 56.626 56.100 0.119 0.000 1.010 175 R CB 0.414 30.757 30.300 0.072 0.000 0.922 175 R HN 0.561 nan 8.270 nan 0.000 0.457 176 R N -0.193 120.456 120.500 0.249 0.000 2.579 176 R HA 0.212 4.551 4.340 -0.001 0.000 0.260 176 R C -1.441 175.070 176.300 0.350 0.000 1.103 176 R CA -0.480 55.770 56.100 0.250 0.000 0.942 176 R CB 2.464 32.882 30.300 0.197 0.000 1.251 176 R HN -0.072 nan 8.270 nan 0.000 0.450 177 V N -0.613 119.457 119.914 0.260 0.000 2.769 177 V HA 1.039 5.159 4.120 -0.001 0.000 0.312 177 V C -0.508 175.727 176.094 0.234 0.000 1.058 177 V CA -0.805 61.651 62.300 0.259 0.000 0.952 177 V CB 1.787 33.748 31.823 0.230 0.000 1.019 177 V HN 0.886 nan 8.190 nan 0.000 0.445 178 A N 4.022 126.979 122.820 0.229 0.000 2.491 178 A HA 0.840 5.159 4.320 -0.001 0.000 0.293 178 A C -1.158 176.520 177.584 0.158 0.000 1.047 178 A CA -0.480 51.632 52.037 0.125 0.000 0.735 178 A CB 1.302 20.390 19.000 0.146 0.000 1.281 178 A HN 1.924 nan 8.150 nan 0.000 0.398 179 F N 0.056 120.055 119.950 0.081 0.000 2.547 179 F HA 0.798 5.326 4.527 0.001 0.000 0.316 179 F C -0.443 175.389 175.800 0.054 0.000 1.121 179 F CA -0.776 57.263 58.000 0.066 0.000 0.911 179 F CB 1.545 40.585 39.000 0.067 0.000 1.179 179 F HN 0.507 nan 8.300 nan 0.000 0.443 180 Q N 2.683 122.596 119.800 0.189 0.000 2.312 180 Q HA 0.683 5.023 4.340 -0.001 0.000 0.263 180 Q C -1.232 174.876 176.000 0.180 0.000 0.995 180 Q CA -1.304 54.566 55.803 0.112 0.000 0.853 180 Q CB 3.139 31.908 28.738 0.052 0.000 1.300 180 Q HN 0.683 nan 8.270 nan 0.000 0.448 181 V N 2.030 122.043 119.914 0.164 0.000 2.250 181 V HA 0.204 4.323 4.120 -0.001 0.000 0.268 181 V C -0.394 175.753 176.094 0.089 0.000 1.043 181 V CA -0.708 61.679 62.300 0.146 0.000 0.814 181 V CB 0.103 32.032 31.823 0.177 0.000 1.072 181 V HN 0.750 nan 8.190 nan 0.000 0.451 182 E N 1.259 121.499 120.200 0.066 0.000 2.202 182 E HA 0.580 4.930 4.350 -0.001 0.000 0.272 182 E C -1.172 175.452 176.600 0.039 0.000 0.951 182 E CA -1.043 55.384 56.400 0.045 0.000 0.813 182 E CB 1.543 31.262 29.700 0.032 0.000 1.151 182 E HN 0.378 nan 8.360 nan 0.000 0.398 183 D N 1.174 121.594 120.400 0.032 0.000 2.378 183 D HA 0.125 4.765 4.640 -0.001 0.000 0.238 183 D C -0.298 176.013 176.300 0.018 0.000 1.180 183 D CA 0.497 54.512 54.000 0.025 0.000 0.895 183 D CB 1.164 41.976 40.800 0.021 0.000 1.192 183 D HN 0.469 nan 8.370 nan 0.000 0.438 184 T N -0.013 114.549 114.554 0.014 0.000 2.903 184 T HA 0.542 4.891 4.350 -0.001 0.000 0.299 184 T C -0.896 173.806 174.700 0.003 0.000 1.093 184 T CA -0.892 61.213 62.100 0.008 0.000 1.002 184 T CB 0.979 69.851 68.868 0.007 0.000 1.127 184 T HN 0.222 nan 8.240 nan 0.000 0.488 185 R N 2.476 122.977 120.500 0.001 0.000 2.295 185 R HA 0.619 4.958 4.340 -0.001 0.000 0.324 185 R C -1.149 175.149 176.300 -0.004 0.000 0.968 185 R CA -0.718 55.381 56.100 -0.001 0.000 0.837 185 R CB 1.430 31.729 30.300 -0.001 0.000 1.133 185 R HN 0.557 nan 8.270 nan 0.000 0.450 186 L N 3.530 124.749 121.223 -0.006 0.000 2.372 186 L HA 0.362 4.701 4.340 -0.001 0.000 0.273 186 L C 0.963 177.828 176.870 -0.008 0.000 0.989 186 L CA 0.131 54.966 54.840 -0.008 0.000 0.841 186 L CB 1.534 43.586 42.059 -0.012 0.000 1.225 186 L HN 0.874 nan 8.230 nan 0.000 0.414 187 G N 3.008 111.804 108.800 -0.007 0.000 2.689 187 G HA2 -0.465 3.494 3.960 -0.001 0.000 0.371 187 G HA3 -0.465 3.494 3.960 -0.001 0.000 0.371 187 G C 0.774 175.670 174.900 -0.007 0.000 1.062 187 G CA 1.415 46.511 45.100 -0.007 0.000 0.873 187 G HN 0.700 nan 8.290 nan 0.000 0.697 188 Q N 0.552 120.347 119.800 -0.008 0.000 1.965 188 Q HA -0.038 4.301 4.340 -0.001 0.000 0.200 188 Q C 1.720 177.716 176.000 -0.008 0.000 0.981 188 Q CA 1.663 57.461 55.803 -0.008 0.000 0.834 188 Q CB -0.044 28.688 28.738 -0.009 0.000 0.900 188 Q HN 0.732 nan 8.270 nan 0.000 0.426 189 R N 0.350 120.843 120.500 -0.010 0.000 2.221 189 R HA 0.215 4.554 4.340 -0.001 0.000 0.327 189 R C 0.301 176.596 176.300 -0.009 0.000 1.033 189 R CA 0.169 56.263 56.100 -0.011 0.000 0.887 189 R CB 1.120 31.410 30.300 -0.016 0.000 1.057 189 R HN -0.014 nan 8.270 nan 0.000 0.455 190 T N -0.541 114.010 114.554 -0.005 0.000 2.894 190 T HA -0.126 4.224 4.350 -0.001 0.000 0.258 190 T C 0.505 175.205 174.700 -0.000 0.000 1.043 190 T CA 0.534 62.633 62.100 -0.002 0.000 1.141 190 T CB -0.319 68.549 68.868 0.001 0.000 0.873 190 T HN 0.801 nan 8.240 nan 0.000 0.449 191 D N 2.469 122.869 120.400 -0.000 0.000 2.402 191 D HA 0.145 4.784 4.640 -0.001 0.000 0.268 191 D C -0.383 175.916 176.300 -0.002 0.000 1.294 191 D CA 0.281 54.284 54.000 0.004 0.000 0.945 191 D CB 0.339 41.142 40.800 0.004 0.000 1.112 191 D HN 0.311 nan 8.370 nan 0.000 0.517 192 L N 1.854 123.081 121.223 0.006 0.000 2.505 192 L HA 0.251 4.591 4.340 -0.001 0.000 0.259 192 L C -1.009 175.874 176.870 0.021 0.000 0.952 192 L CA -0.925 53.917 54.840 0.003 0.000 0.840 192 L CB 2.475 44.532 42.059 -0.004 0.000 1.358 192 L HN 0.155 nan 8.230 nan 0.000 0.409 193 D N 2.348 122.765 120.400 0.029 0.000 2.177 193 D HA 0.376 5.016 4.640 -0.001 0.000 0.247 193 D C -0.712 175.619 176.300 0.052 0.000 1.063 193 D CA -0.212 53.822 54.000 0.057 0.000 0.867 193 D CB 1.553 42.408 40.800 0.092 0.000 1.168 193 D HN 0.172 nan 8.370 nan 0.000 0.445 194 K N 3.140 123.575 120.400 0.059 0.000 2.535 194 K HA 0.394 4.713 4.320 -0.001 0.000 0.253 194 K C -1.676 174.967 176.600 0.072 0.000 0.953 194 K CA -0.829 55.489 56.287 0.052 0.000 0.863 194 K CB 0.897 33.417 32.500 0.034 0.000 1.111 194 K HN 0.275 nan 8.250 nan 0.000 0.431 195 L N 3.869 125.138 121.223 0.077 0.000 2.282 195 L HA 0.439 4.778 4.340 -0.001 0.000 0.288 195 L C -0.825 176.094 176.870 0.082 0.000 1.033 195 L CA 0.290 55.189 54.840 0.100 0.000 0.807 195 L CB 1.701 43.816 42.059 0.093 0.000 1.209 195 L HN 0.672 nan 8.230 nan 0.000 0.423 196 T N 6.310 120.923 114.554 0.099 0.000 2.963 196 T HA 0.416 4.765 4.350 -0.001 0.000 0.328 196 T C -1.046 173.724 174.700 0.116 0.000 1.048 196 T CA -0.511 61.625 62.100 0.061 0.000 1.033 196 T CB 0.076 68.946 68.868 0.003 0.000 1.010 196 T HN 0.681 nan 8.240 nan 0.000 0.469 197 L N 4.960 126.283 121.223 0.167 0.000 2.282 197 L HA 0.735 5.074 4.340 -0.001 0.000 0.288 197 L C -0.238 176.722 176.870 0.149 0.000 1.033 197 L CA -0.737 54.242 54.840 0.232 0.000 0.807 197 L CB 0.789 43.021 42.059 0.288 0.000 1.209 197 L HN 0.565 nan 8.230 nan 0.000 0.423 198 R N 5.997 126.533 120.500 0.060 0.000 2.294 198 R HA 0.600 4.939 4.340 -0.001 0.000 0.319 198 R C -1.022 175.274 176.300 -0.007 0.000 0.984 198 R CA -0.382 55.635 56.100 -0.139 0.000 0.861 198 R CB 1.390 31.623 30.300 -0.113 0.000 1.104 198 R HN 0.644 nan 8.270 nan 0.000 0.451 199 I N 2.194 122.715 120.570 -0.081 0.000 2.474 199 I HA 0.357 4.527 4.170 -0.001 0.000 0.294 199 I C -0.441 175.691 176.117 0.026 0.000 1.005 199 I CA -0.706 60.666 61.300 0.119 0.000 1.113 199 I CB 1.671 39.857 38.000 0.310 0.000 1.289 199 I HN 0.346 nan 8.210 nan 0.000 0.436 200 W N 4.109 125.530 121.300 0.202 0.000 2.606 200 W HA 0.539 5.200 4.660 0.002 0.000 0.332 200 W C -0.564 176.032 176.519 0.128 0.000 1.052 200 W CA -0.330 57.126 57.345 0.185 0.000 1.223 200 W CB 2.373 31.917 29.460 0.140 0.000 1.383 200 W HN 0.329 nan 8.180 nan 0.000 0.524 201 T N 1.958 116.730 114.554 0.364 0.000 2.933 201 T HA 0.027 4.376 4.350 -0.001 0.000 0.305 201 T C 0.755 175.561 174.700 0.176 0.000 1.092 201 T CA -0.522 61.711 62.100 0.222 0.000 1.008 201 T CB 1.817 70.783 68.868 0.163 0.000 1.102 201 T HN 0.393 nan 8.240 nan 0.000 0.469 202 D N 0.839 121.308 120.400 0.114 0.000 2.354 202 D HA 0.055 4.695 4.640 -0.001 0.000 0.216 202 D C 1.569 177.905 176.300 0.060 0.000 0.970 202 D CA 1.417 55.458 54.000 0.070 0.000 0.905 202 D CB -0.197 40.621 40.800 0.030 0.000 0.903 202 D HN 0.968 nan 8.370 nan 0.000 0.508 203 G N -0.637 108.205 108.800 0.070 0.000 2.307 203 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.210 203 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.210 203 G C 1.135 176.055 174.900 0.033 0.000 1.005 203 G CA 0.788 45.922 45.100 0.055 0.000 0.634 203 G HN 0.483 nan 8.290 nan 0.000 0.496 204 S N -0.006 115.703 115.700 0.016 0.000 2.377 204 S HA 0.027 4.497 4.470 -0.001 0.000 0.224 204 S C 1.650 176.257 174.600 0.011 0.000 1.042 204 S CA 3.343 61.539 58.200 -0.006 0.000 1.086 204 S CB -0.633 62.552 63.200 -0.025 0.000 0.995 204 S HN 1.933 nan 8.310 nan 0.000 0.428 205 V N -1.965 117.967 119.914 0.030 0.000 3.267 205 V HA 0.771 4.890 4.120 -0.001 0.000 0.317 205 V C 0.194 176.324 176.094 0.060 0.000 1.131 205 V CA -0.516 61.808 62.300 0.040 0.000 1.031 205 V CB 1.118 32.965 31.823 0.041 0.000 1.159 205 V HN 0.297 nan 8.190 nan 0.000 0.454 206 T N 0.260 114.853 114.554 0.065 0.000 2.940 206 T HA 0.554 4.903 4.350 -0.001 0.000 0.288 206 T C -2.046 172.725 174.700 0.118 0.000 1.033 206 T CA -1.503 60.649 62.100 0.087 0.000 1.033 206 T CB 1.743 70.659 68.868 0.079 0.000 1.079 206 T HN 0.694 nan 8.240 nan 0.000 0.496 207 P HA -0.110 nan 4.420 nan 0.000 0.215 207 P C 1.629 179.093 177.300 0.273 0.000 1.157 207 P CA 0.507 63.783 63.100 0.294 0.000 0.874 207 P CB 0.129 32.027 31.700 0.329 0.000 0.790 208 L N 0.091 121.480 121.223 0.277 0.000 1.994 208 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 208 L C 2.088 178.936 176.870 -0.037 0.000 1.071 208 L CA 2.193 57.072 54.840 0.064 0.000 0.745 208 L CB -1.611 40.542 42.059 0.156 0.000 0.892 208 L HN -0.010 nan 8.230 nan 0.000 0.431 209 E N -0.634 119.578 120.200 0.020 0.000 2.085 209 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 209 E C 2.197 178.790 176.600 -0.012 0.000 0.994 209 E CA 1.593 57.994 56.400 0.001 0.000 0.801 209 E CB -0.144 29.570 29.700 0.024 0.000 0.743 209 E HN 0.587 nan 8.360 nan 0.000 0.453 210 A N 0.663 123.489 122.820 0.010 0.000 1.851 210 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 210 A C 2.156 179.719 177.584 -0.035 0.000 1.195 210 A CA 1.485 53.530 52.037 0.013 0.000 0.622 210 A CB -0.905 18.130 19.000 0.059 0.000 0.831 210 A HN 0.283 nan 8.150 nan 0.000 0.444 211 L N 0.735 121.895 121.223 -0.105 0.000 1.990 211 L HA -0.266 4.073 4.340 -0.001 0.000 0.213 211 L C 2.026 178.802 176.870 -0.157 0.000 1.072 211 L CA 2.618 57.344 54.840 -0.190 0.000 0.755 211 L CB -1.019 40.753 42.059 -0.479 0.000 0.889 211 L HN 0.569 nan 8.230 nan 0.000 0.432 212 N N -1.479 117.128 118.700 -0.155 0.000 2.069 212 N HA -0.270 4.469 4.740 -0.001 0.000 0.191 212 N C 1.808 177.272 175.510 -0.076 0.000 1.031 212 N CA 1.422 54.396 53.050 -0.127 0.000 0.852 212 N CB -0.203 38.220 38.487 -0.107 0.000 1.018 212 N HN 0.465 nan 8.380 nan 0.000 0.423 213 Q N 0.621 120.394 119.800 -0.046 0.000 2.061 213 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 213 Q C 2.253 178.246 176.000 -0.012 0.000 0.984 213 Q CA 1.806 57.600 55.803 -0.016 0.000 0.846 213 Q CB -0.203 28.537 28.738 0.002 0.000 0.902 213 Q HN 0.426 nan 8.270 nan 0.000 0.421 214 A N 0.283 123.089 122.820 -0.024 0.000 1.849 214 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 214 A C 2.309 179.876 177.584 -0.029 0.000 1.202 214 A CA 2.341 54.364 52.037 -0.023 0.000 0.629 214 A CB -1.543 17.437 19.000 -0.033 0.000 0.834 214 A HN 0.425 nan 8.150 nan 0.000 0.447 215 V N -2.031 117.850 119.914 -0.055 0.000 2.453 215 V HA -0.275 3.845 4.120 -0.001 0.000 0.252 215 V C 2.042 178.119 176.094 -0.029 0.000 1.068 215 V CA 2.738 65.004 62.300 -0.057 0.000 1.070 215 V CB -0.896 30.868 31.823 -0.098 0.000 0.664 215 V HN 0.652 nan 8.190 nan 0.000 0.461 216 E N 0.046 120.235 120.200 -0.019 0.000 2.107 216 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 216 E C 2.088 178.727 176.600 0.064 0.000 0.982 216 E CA 1.387 57.791 56.400 0.007 0.000 0.809 216 E CB -0.136 29.564 29.700 -0.000 0.000 0.756 216 E HN 0.700 nan 8.360 nan 0.000 0.459 217 I N 0.949 121.568 120.570 0.080 0.000 2.264 217 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 217 I C 2.311 178.571 176.117 0.239 0.000 1.111 217 I CA 0.570 61.976 61.300 0.178 0.000 1.382 217 I CB -0.161 37.896 38.000 0.094 0.000 1.060 217 I HN 0.197 nan 8.210 nan 0.000 0.418 218 L N 0.461 121.737 121.223 0.088 0.000 2.005 218 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 218 L C 2.600 179.552 176.870 0.136 0.000 1.072 218 L CA 1.777 56.663 54.840 0.076 0.000 0.744 218 L CB -0.703 41.357 42.059 0.001 0.000 0.895 218 L HN 0.102 nan 8.230 nan 0.000 0.433 219 R N -0.382 120.162 120.500 0.073 0.000 2.094 219 R HA -0.263 4.077 4.340 -0.001 0.000 0.239 219 R C 2.330 178.667 176.300 0.061 0.000 1.137 219 R CA 2.168 58.291 56.100 0.040 0.000 0.943 219 R CB -0.383 29.915 30.300 -0.003 0.000 0.850 219 R HN 0.517 nan 8.270 nan 0.000 0.433 220 E N -0.962 119.285 120.200 0.077 0.000 2.097 220 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 220 E C 1.792 178.393 176.600 0.003 0.000 1.000 220 E CA 1.916 58.307 56.400 -0.015 0.000 0.804 220 E CB -0.032 29.706 29.700 0.063 0.000 0.740 220 E HN 0.478 nan 8.360 nan 0.000 0.454 221 H N -0.750 118.478 119.070 0.264 0.000 2.462 221 H HA 0.021 4.577 4.556 0.000 0.000 0.292 221 H C 1.697 177.328 175.328 0.505 0.000 1.049 221 H CA 1.057 57.419 56.048 0.523 0.000 1.334 221 H CB 0.113 30.067 29.762 0.320 0.000 1.404 221 H HN 0.157 nan 8.280 nan 0.000 0.544 222 L N 0.033 121.468 121.223 0.353 0.000 2.376 222 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 222 L C 2.236 179.241 176.870 0.224 0.000 1.133 222 L CA 1.412 56.368 54.840 0.194 0.000 0.816 222 L CB -0.451 41.587 42.059 -0.035 0.000 0.933 222 L HN 0.434 nan 8.230 nan 0.000 0.449 223 T N -4.473 110.142 114.554 0.102 0.000 3.043 223 T HA -0.138 4.212 4.350 -0.001 0.000 0.263 223 T C 1.493 176.220 174.700 0.044 0.000 1.094 223 T CA 0.426 62.521 62.100 -0.009 0.000 1.127 223 T CB -0.458 68.297 68.868 -0.189 0.000 0.905 223 T HN 0.197 nan 8.240 nan 0.000 0.490 224 Y N 0.723 121.128 120.300 0.176 0.000 2.751 224 Y HA 0.235 4.785 4.550 -0.001 0.000 0.310 224 Y C 0.717 176.605 175.900 -0.019 0.000 1.176 224 Y CA -0.469 57.646 58.100 0.025 0.000 1.360 224 Y CB -0.942 37.460 38.460 -0.097 0.000 0.999 224 Y HN 0.270 nan 8.280 nan 0.000 0.532 225 F N -1.462 118.541 119.950 0.089 0.000 2.645 225 F HA 0.075 4.601 4.527 -0.002 0.000 0.300 225 F C 1.968 177.784 175.800 0.027 0.000 1.115 225 F CA -0.169 57.865 58.000 0.057 0.000 1.355 225 F CB -0.520 38.506 39.000 0.043 0.000 1.026 225 F HN 0.016 nan 8.300 nan 0.000 0.536 226 S N -0.457 115.337 115.700 0.157 0.000 2.327 226 S HA -0.001 4.468 4.470 -0.001 0.000 0.213 226 S C 0.726 175.360 174.600 0.057 0.000 1.032 226 S CA 0.303 58.554 58.200 0.085 0.000 0.960 226 S CB -0.486 62.737 63.200 0.040 0.000 0.900 226 S HN 0.270 nan 8.310 nan 0.000 0.469 227 N N 3.782 122.507 118.700 0.040 0.000 2.500 227 N HA 0.407 5.146 4.740 -0.001 0.000 0.236 227 N C -2.768 172.754 175.510 0.019 0.000 1.022 227 N CA -0.903 52.162 53.050 0.025 0.000 0.935 227 N CB 0.857 39.353 38.487 0.016 0.000 1.147 227 N HN 0.313 nan 8.380 nan 0.000 0.512 228 P HA 0.126 nan 4.420 nan 0.000 0.272 228 P C -0.268 177.036 177.300 0.007 0.000 1.248 228 P CA 0.087 63.197 63.100 0.016 0.000 0.799 228 P CB 0.690 32.403 31.700 0.022 0.000 0.997 229 Q N 0.000 119.802 119.800 0.003 0.000 2.315 229 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 229 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 229 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481