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 1iw7_1_A 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 L N -0.200 121.018 121.223 -0.008 0.000 2.102 2 L HA 0.066 4.409 4.340 0.005 0.000 0.202 2 L C 0.984 177.849 176.870 -0.010 0.000 1.076 2 L CA 1.544 56.379 54.840 -0.008 0.000 0.761 2 L CB -0.055 41.999 42.059 -0.007 0.000 0.921 2 L HN 0.942 nan 8.230 nan 0.000 0.444 3 D N -1.225 119.168 120.400 -0.011 0.000 2.845 3 D HA -0.019 4.624 4.640 0.005 0.000 0.272 3 D C 2.145 178.436 176.300 -0.016 0.000 1.275 3 D CA 0.655 54.648 54.000 -0.012 0.000 1.029 3 D CB 0.451 41.244 40.800 -0.012 0.000 1.131 3 D HN -0.149 nan 8.370 nan 0.000 0.423 4 S N -0.562 115.126 115.700 -0.020 0.000 2.439 4 S HA 0.007 4.480 4.470 0.005 0.000 0.224 4 S C 1.619 176.201 174.600 -0.030 0.000 1.029 4 S CA 0.556 58.741 58.200 -0.026 0.000 0.946 4 S CB 0.117 63.299 63.200 -0.029 0.000 0.797 4 S HN 0.022 nan 8.310 nan 0.000 0.504 5 K N 1.512 121.897 120.400 -0.026 0.000 2.098 5 K HA 0.187 4.510 4.320 0.005 0.000 0.203 5 K C 1.723 178.310 176.600 -0.021 0.000 1.051 5 K CA 0.681 56.953 56.287 -0.027 0.000 0.957 5 K CB -0.521 31.965 32.500 -0.024 0.000 0.738 5 K HN 0.137 nan 8.250 nan 0.000 0.447 6 L N 1.517 122.730 121.223 -0.016 0.000 2.362 6 L HA 0.018 4.361 4.340 0.005 0.000 0.219 6 L C 1.488 178.353 176.870 -0.010 0.000 1.134 6 L CA 1.560 56.394 54.840 -0.010 0.000 0.807 6 L CB -0.368 41.687 42.059 -0.008 0.000 0.927 6 L HN 0.113 nan 8.230 nan 0.000 0.447 7 K N -0.001 120.391 120.400 -0.014 0.000 2.591 7 K HA 0.132 4.455 4.320 0.005 0.000 0.197 7 K C 0.581 177.171 176.600 -0.016 0.000 1.026 7 K CA 0.165 56.443 56.287 -0.014 0.000 1.127 7 K CB -0.148 32.341 32.500 -0.019 0.000 0.871 7 K HN 0.341 nan 8.250 nan 0.000 0.507 8 A N 2.045 124.856 122.820 -0.015 0.000 2.448 8 A HA 0.190 4.514 4.320 0.005 0.000 0.239 8 A C -2.164 175.422 177.584 0.004 0.000 1.080 8 A CA -1.021 51.007 52.037 -0.015 0.000 0.779 8 A CB -0.216 18.775 19.000 -0.015 0.000 1.026 8 A HN 0.159 nan 8.150 nan 0.000 0.499 9 P HA 0.067 nan 4.420 nan 0.000 0.255 9 P C -0.645 176.704 177.300 0.082 0.000 1.161 9 P CA 0.396 63.523 63.100 0.045 0.000 0.768 9 P CB 0.218 31.944 31.700 0.042 0.000 0.746 10 V N 6.423 126.387 119.914 0.083 0.000 2.222 10 V HA 0.061 4.184 4.120 0.005 0.000 0.253 10 V C 0.351 176.527 176.094 0.136 0.000 1.210 10 V CA -0.330 62.023 62.300 0.088 0.000 1.079 10 V CB -1.181 30.666 31.823 0.040 0.000 1.265 10 V HN 0.419 nan 8.190 nan 0.000 0.494 11 F N 5.133 125.092 119.950 0.015 0.000 2.512 11 F HA 0.298 4.828 4.527 0.005 0.000 0.350 11 F C 0.943 176.762 175.800 0.032 0.000 1.212 11 F CA 0.024 58.044 58.000 0.035 0.000 1.099 11 F CB 0.292 39.315 39.000 0.038 0.000 1.238 11 F HN 0.461 nan 8.300 nan 0.000 0.600 12 T N 4.893 119.248 114.554 -0.332 0.000 2.867 12 T HA 0.717 5.070 4.350 0.005 0.000 0.282 12 T C -0.790 173.585 174.700 -0.542 0.000 1.000 12 T CA -0.576 61.320 62.100 -0.340 0.000 1.042 12 T CB 1.160 69.917 68.868 -0.185 0.000 0.973 12 T HN 0.269 nan 8.240 nan 0.000 0.465 13 V N 4.499 124.134 119.914 -0.465 0.000 2.769 13 V HA 0.698 4.821 4.120 0.005 0.000 0.312 13 V C -0.165 175.664 176.094 -0.442 0.000 1.061 13 V CA -1.119 60.854 62.300 -0.545 0.000 0.931 13 V CB 2.096 33.652 31.823 -0.446 0.000 1.010 13 V HN 0.926 nan 8.190 nan 0.000 0.433 14 R N 1.475 121.633 120.500 -0.571 0.000 2.539 14 R HA 0.596 4.939 4.340 0.005 0.000 0.295 14 R C -1.017 174.927 176.300 -0.594 0.000 1.138 14 R CA -0.317 55.499 56.100 -0.473 0.000 0.936 14 R CB 2.013 32.063 30.300 -0.416 0.000 1.182 14 R HN 0.849 nan 8.270 nan 0.000 0.459 15 T N 0.617 114.907 114.554 -0.440 0.000 2.921 15 T HA 0.268 4.621 4.350 0.005 0.000 0.297 15 T C -1.207 173.347 174.700 -0.243 0.000 1.013 15 T CA -0.678 61.178 62.100 -0.406 0.000 0.990 15 T CB 1.882 70.560 68.868 -0.316 0.000 1.023 15 T HN 0.546 nan 8.240 nan 0.000 0.447 16 Q N 3.720 123.397 119.800 -0.205 0.000 2.307 16 Q HA 0.574 4.917 4.340 0.005 0.000 0.262 16 Q C 0.812 176.797 176.000 -0.024 0.000 0.961 16 Q CA 0.317 56.070 55.803 -0.084 0.000 0.882 16 Q CB 0.911 29.631 28.738 -0.030 0.000 1.264 16 Q HN 1.364 nan 8.270 nan 0.000 0.446 17 G N 3.519 112.313 108.800 -0.010 0.000 2.578 17 G HA2 -0.358 3.605 3.960 0.005 0.000 0.275 17 G HA3 -0.358 3.605 3.960 0.005 0.000 0.275 17 G C 0.237 175.148 174.900 0.018 0.000 1.271 17 G CA 0.323 45.432 45.100 0.015 0.000 0.941 17 G HN 0.820 nan 8.290 nan 0.000 0.564 18 R N 0.312 120.836 120.500 0.040 0.000 2.308 18 R HA 0.238 4.581 4.340 0.005 0.000 0.202 18 R C 1.981 178.324 176.300 0.072 0.000 0.898 18 R CA 1.026 57.155 56.100 0.047 0.000 1.046 18 R CB 0.217 30.543 30.300 0.044 0.000 1.026 18 R HN 0.518 nan 8.270 nan 0.000 0.512 19 E N 1.004 121.260 120.200 0.094 0.000 2.011 19 E HA -0.019 4.334 4.350 0.005 0.000 0.191 19 E C 0.136 176.823 176.600 0.143 0.000 0.979 19 E CA 0.875 57.362 56.400 0.145 0.000 0.822 19 E CB -0.156 29.655 29.700 0.186 0.000 0.782 19 E HN 0.208 nan 8.360 nan 0.000 0.459 20 Y N -0.265 119.979 120.300 -0.094 0.000 2.301 20 Y HA 0.471 5.024 4.550 0.005 0.000 0.325 20 Y C -0.121 175.590 175.900 -0.316 0.000 1.203 20 Y CA -0.431 57.453 58.100 -0.360 0.000 1.255 20 Y CB 1.050 39.319 38.460 -0.318 0.000 1.232 20 Y HN 0.087 nan 8.280 nan 0.000 0.501 21 G N 5.607 114.135 108.800 -0.453 0.000 2.267 21 G HA2 0.182 4.145 3.960 0.005 0.000 0.285 21 G HA3 0.182 4.145 3.960 0.005 0.000 0.285 21 G C -1.835 172.549 174.900 -0.860 0.000 1.323 21 G CA -0.718 43.970 45.100 -0.686 0.000 1.306 21 G HN 0.662 nan 8.290 nan 0.000 0.617 22 E N 0.672 120.225 120.200 -1.077 0.000 2.349 22 E HA 0.549 4.903 4.350 0.005 0.000 0.265 22 E C -1.065 174.973 176.600 -0.936 0.000 1.064 22 E CA -0.143 55.831 56.400 -0.709 0.000 0.886 22 E CB 1.489 30.860 29.700 -0.548 0.000 1.036 22 E HN 0.338 nan 8.360 nan 0.000 0.413 23 F N 0.902 120.748 119.950 -0.173 0.000 2.671 23 F HA 0.242 4.772 4.527 0.005 0.000 0.332 23 F C -0.505 175.223 175.800 -0.119 0.000 1.189 23 F CA -0.826 57.059 58.000 -0.191 0.000 0.988 23 F CB 1.222 40.202 39.000 -0.033 0.000 1.258 23 F HN 0.098 nan 8.300 nan 0.000 0.471 24 V N 4.341 124.209 119.914 -0.077 0.000 2.713 24 V HA 0.630 4.753 4.120 0.005 0.000 0.307 24 V C -0.649 175.473 176.094 0.048 0.000 1.052 24 V CA -0.922 61.374 62.300 -0.008 0.000 0.967 24 V CB 2.258 34.044 31.823 -0.062 0.000 1.019 24 V HN 0.645 nan 8.190 nan 0.000 0.459 25 L N 3.916 125.206 121.223 0.112 0.000 2.752 25 L HA 0.565 4.908 4.340 0.005 0.000 0.257 25 L C -0.996 175.939 176.870 0.109 0.000 0.968 25 L CA 0.078 55.016 54.840 0.162 0.000 0.953 25 L CB 1.055 43.275 42.059 0.270 0.000 1.286 25 L HN 0.901 nan 8.230 nan 0.000 0.443 26 E N 4.988 125.234 120.200 0.076 0.000 2.430 26 E HA 0.638 4.991 4.350 0.005 0.000 0.279 26 E C -3.118 173.502 176.600 0.034 0.000 1.003 26 E CA -1.950 54.481 56.400 0.052 0.000 0.801 26 E CB 2.484 32.212 29.700 0.046 0.000 1.313 26 E HN 0.226 nan 8.360 nan 0.000 0.459 27 P HA 0.465 nan 4.420 nan 0.000 0.279 27 P C -0.820 176.477 177.300 -0.005 0.000 1.252 27 P CA -0.455 62.651 63.100 0.010 0.000 0.811 27 P CB 0.665 32.364 31.700 -0.002 0.000 1.035 28 L N 0.920 122.142 121.223 -0.002 0.000 2.436 28 L HA 0.341 4.684 4.340 0.005 0.000 0.268 28 L C 0.571 177.411 176.870 -0.049 0.000 0.974 28 L CA -0.992 53.827 54.840 -0.035 0.000 0.826 28 L CB 1.913 44.006 42.059 0.056 0.000 1.291 28 L HN 0.294 nan 8.230 nan 0.000 0.406 29 E N 1.404 121.489 120.200 -0.192 0.000 2.470 29 E HA -0.006 4.348 4.350 0.005 0.000 0.258 29 E C -0.034 176.620 176.600 0.091 0.000 1.295 29 E CA -0.165 56.162 56.400 -0.123 0.000 1.032 29 E CB 0.410 29.944 29.700 -0.277 0.000 0.980 29 E HN 0.356 nan 8.360 nan 0.000 0.500 30 R N -0.316 120.267 120.500 0.139 0.000 2.488 30 R HA 0.010 4.353 4.340 0.005 0.000 0.317 30 R C 0.726 177.197 176.300 0.285 0.000 0.941 30 R CA 1.289 57.500 56.100 0.184 0.000 1.076 30 R CB -0.604 29.773 30.300 0.128 0.000 0.917 30 R HN 0.698 nan 8.270 nan 0.000 0.407 31 G N 3.739 112.659 108.800 0.200 0.000 2.273 31 G HA2 -0.299 3.664 3.960 0.005 0.000 0.280 31 G HA3 -0.299 3.664 3.960 0.005 0.000 0.280 31 G C 0.074 175.027 174.900 0.089 0.000 1.047 31 G CA 0.321 45.496 45.100 0.126 0.000 0.869 31 G HN 0.630 nan 8.290 nan 0.000 0.502 32 F N 0.026 119.987 119.950 0.019 0.000 2.453 32 F HA 0.277 4.808 4.527 0.006 0.000 0.284 32 F C 2.695 178.494 175.800 -0.002 0.000 1.065 32 F CA 1.321 59.323 58.000 0.002 0.000 1.411 32 F CB -0.496 38.503 39.000 -0.002 0.000 1.131 32 F HN 0.202 nan 8.300 nan 0.000 0.582 33 G N 0.423 109.353 108.800 0.217 0.000 2.505 33 G HA2 -0.265 3.698 3.960 0.005 0.000 0.220 33 G HA3 -0.265 3.698 3.960 0.005 0.000 0.220 33 G C 1.727 176.663 174.900 0.061 0.000 1.145 33 G CA 1.722 46.906 45.100 0.140 0.000 0.761 33 G HN 0.236 nan 8.290 nan 0.000 0.571 34 V N 0.693 120.662 119.914 0.091 0.000 2.261 34 V HA -0.190 3.933 4.120 0.005 0.000 0.246 34 V C 3.079 179.096 176.094 -0.128 0.000 1.047 34 V CA 2.385 64.729 62.300 0.073 0.000 1.015 34 V CB -1.295 30.614 31.823 0.143 0.000 0.642 34 V HN 0.389 nan 8.190 nan 0.000 0.446 35 T N 0.529 115.002 114.554 -0.136 0.000 2.721 35 T HA -0.192 4.161 4.350 0.005 0.000 0.268 35 T C 1.781 176.356 174.700 -0.208 0.000 1.038 35 T CA 1.801 63.765 62.100 -0.227 0.000 1.145 35 T CB -0.287 68.314 68.868 -0.446 0.000 0.858 35 T HN 0.295 nan 8.240 nan 0.000 0.459 36 L N -0.010 121.116 121.223 -0.161 0.000 2.071 36 L HA 0.167 4.511 4.340 0.005 0.000 0.201 36 L C 3.122 179.831 176.870 -0.268 0.000 1.076 36 L CA 1.089 55.841 54.840 -0.145 0.000 0.755 36 L CB -1.167 40.867 42.059 -0.042 0.000 0.915 36 L HN 0.311 nan 8.230 nan 0.000 0.445 37 G N 0.112 108.668 108.800 -0.407 0.000 2.513 37 G HA2 -0.383 3.580 3.960 0.005 0.000 0.219 37 G HA3 -0.383 3.580 3.960 0.005 0.000 0.219 37 G C 1.346 175.679 174.900 -0.946 0.000 1.160 37 G CA 1.353 46.004 45.100 -0.749 0.000 0.767 37 G HN 0.416 nan 8.290 nan 0.000 0.571 38 N N 0.866 118.988 118.700 -0.963 0.000 2.025 38 N HA -0.086 4.657 4.740 0.005 0.000 0.194 38 N C -0.260 175.123 175.510 -0.213 0.000 1.044 38 N CA 1.424 54.188 53.050 -0.476 0.000 0.851 38 N CB -0.324 38.047 38.487 -0.194 0.000 1.036 38 N HN 0.179 nan 8.380 nan 0.000 0.422 39 P HA -0.086 nan 4.420 nan 0.000 0.216 39 P C 1.497 178.738 177.300 -0.099 0.000 1.153 39 P CA 0.960 63.991 63.100 -0.115 0.000 0.848 39 P CB -0.039 31.593 31.700 -0.113 0.000 0.787 40 L N -0.784 120.361 121.223 -0.130 0.000 2.079 40 L HA -0.202 4.141 4.340 0.005 0.000 0.210 40 L C 2.767 179.608 176.870 -0.048 0.000 1.081 40 L CA 1.534 56.318 54.840 -0.094 0.000 0.752 40 L CB -0.708 41.283 42.059 -0.115 0.000 0.896 40 L HN -0.031 nan 8.230 nan 0.000 0.433 41 R N 0.674 121.147 120.500 -0.045 0.000 2.092 41 R HA -0.133 4.210 4.340 0.005 0.000 0.231 41 R C 2.382 178.712 176.300 0.051 0.000 1.119 41 R CA 1.172 57.304 56.100 0.054 0.000 0.970 41 R CB -0.057 30.331 30.300 0.148 0.000 0.864 41 R HN 0.300 nan 8.270 nan 0.000 0.440 42 R N 0.083 120.594 120.500 0.018 0.000 2.115 42 R HA -0.032 4.311 4.340 0.005 0.000 0.230 42 R C 2.128 178.437 176.300 0.015 0.000 1.111 42 R CA 0.967 57.079 56.100 0.019 0.000 0.976 42 R CB -0.048 30.251 30.300 -0.001 0.000 0.870 42 R HN 0.262 nan 8.270 nan 0.000 0.445 43 I N 0.649 121.220 120.570 0.002 0.000 2.277 43 I HA -0.163 4.010 4.170 0.005 0.000 0.243 43 I C 2.262 178.396 176.117 0.028 0.000 1.094 43 I CA 1.081 62.386 61.300 0.009 0.000 1.393 43 I CB -1.062 36.934 38.000 -0.007 0.000 1.078 43 I HN 0.137 nan 8.210 nan 0.000 0.417 44 L N 0.351 121.591 121.223 0.028 0.000 2.197 44 L HA -0.219 4.124 4.340 0.005 0.000 0.215 44 L C 2.420 179.331 176.870 0.067 0.000 1.095 44 L CA 1.319 56.187 54.840 0.047 0.000 0.764 44 L CB -0.358 41.736 42.059 0.059 0.000 0.897 44 L HN 0.235 nan 8.230 nan 0.000 0.436 45 L N -2.267 118.996 121.223 0.066 0.000 2.408 45 L HA 0.014 4.357 4.340 0.005 0.000 0.215 45 L C 2.383 179.294 176.870 0.069 0.000 1.081 45 L CA 0.789 55.670 54.840 0.070 0.000 0.840 45 L CB -0.162 41.935 42.059 0.063 0.000 1.002 45 L HN 0.240 nan 8.230 nan 0.000 0.468 46 S N -2.190 113.548 115.700 0.064 0.000 2.591 46 S HA 0.054 4.527 4.470 0.005 0.000 0.235 46 S C 1.893 176.543 174.600 0.083 0.000 1.074 46 S CA 0.364 58.607 58.200 0.073 0.000 0.925 46 S CB 0.027 63.262 63.200 0.059 0.000 0.818 46 S HN 0.158 nan 8.310 nan 0.000 0.535 47 S N 1.830 117.572 115.700 0.070 0.000 2.414 47 S HA 0.328 4.801 4.470 0.005 0.000 0.227 47 S C 0.783 175.424 174.600 0.069 0.000 1.022 47 S CA 0.070 58.314 58.200 0.074 0.000 0.958 47 S CB -0.484 62.759 63.200 0.072 0.000 0.797 47 S HN 0.440 nan 8.310 nan 0.000 0.493 48 I N 3.595 124.202 120.570 0.063 0.000 2.683 48 I HA 0.082 4.255 4.170 0.005 0.000 0.286 48 I C -2.321 173.835 176.117 0.065 0.000 1.175 48 I CA -1.909 59.424 61.300 0.054 0.000 1.429 48 I CB 0.334 38.364 38.000 0.050 0.000 1.371 48 I HN 0.010 nan 8.210 nan 0.000 0.569 49 P HA 0.277 nan 4.420 nan 0.000 0.273 49 P C -0.066 177.248 177.300 0.024 0.000 1.250 49 P CA -0.181 62.924 63.100 0.008 0.000 0.793 49 P CB 0.771 32.457 31.700 -0.024 0.000 1.011 50 G N -1.009 107.790 108.800 -0.002 0.000 2.561 50 G HA2 0.640 4.604 3.960 0.005 0.000 0.310 50 G HA3 0.640 4.604 3.960 0.005 0.000 0.310 50 G C -1.729 173.176 174.900 0.009 0.000 1.292 50 G CA -0.529 44.599 45.100 0.047 0.000 0.811 50 G HN 0.625 nan 8.290 nan 0.000 0.482 51 T N -2.999 111.599 114.554 0.073 0.000 2.971 51 T HA 0.885 5.238 4.350 0.005 0.000 0.304 51 T C -0.556 174.256 174.700 0.187 0.000 1.038 51 T CA 0.111 62.250 62.100 0.065 0.000 1.007 51 T CB 1.488 70.155 68.868 -0.335 0.000 1.055 51 T HN 2.250 nan 8.240 nan 0.000 0.451 52 A N 2.283 125.289 122.820 0.310 0.000 2.604 52 A HA 0.720 5.044 4.320 0.005 0.000 0.295 52 A C -0.414 177.272 177.584 0.169 0.000 1.067 52 A CA -0.941 51.203 52.037 0.177 0.000 0.683 52 A CB 1.294 20.345 19.000 0.085 0.000 1.281 52 A HN 1.118 nan 8.150 nan 0.000 0.407 53 V N 1.310 121.279 119.914 0.090 0.000 2.681 53 V HA 0.112 4.235 4.120 0.005 0.000 0.306 53 V C 1.273 177.423 176.094 0.094 0.000 1.077 53 V CA 1.582 63.928 62.300 0.077 0.000 1.224 53 V CB 0.782 32.635 31.823 0.050 0.000 0.879 53 V HN 1.037 nan 8.190 nan 0.000 0.494 54 T N 2.320 116.922 114.554 0.080 0.000 2.959 54 T HA 0.223 4.576 4.350 0.005 0.000 0.254 54 T C 0.389 175.093 174.700 0.006 0.000 1.003 54 T CA 0.806 62.927 62.100 0.035 0.000 0.950 54 T CB 0.247 69.080 68.868 -0.059 0.000 1.090 54 T HN 0.699 nan 8.240 nan 0.000 0.503 55 S N -0.183 115.539 115.700 0.036 0.000 2.567 55 S HA 0.679 5.153 4.470 0.005 0.000 0.270 55 S C -2.050 172.595 174.600 0.076 0.000 1.152 55 S CA -0.502 57.732 58.200 0.056 0.000 0.835 55 S CB 1.596 64.810 63.200 0.023 0.000 1.115 55 S HN -0.025 nan 8.310 nan 0.000 0.459 56 V N 3.218 123.187 119.914 0.092 0.000 2.888 56 V HA 0.574 4.698 4.120 0.005 0.000 0.309 56 V C -1.728 174.457 176.094 0.151 0.000 1.114 56 V CA -0.666 61.700 62.300 0.109 0.000 0.940 56 V CB 1.951 33.818 31.823 0.074 0.000 1.021 56 V HN 0.866 nan 8.190 nan 0.000 0.426 57 Y N 5.101 125.418 120.300 0.028 0.000 2.327 57 Y HA 0.689 5.243 4.550 0.005 0.000 0.325 57 Y C -0.863 175.044 175.900 0.012 0.000 0.999 57 Y CA -0.941 57.167 58.100 0.015 0.000 1.195 57 Y CB 1.088 39.557 38.460 0.015 0.000 1.132 57 Y HN 0.469 nan 8.280 nan 0.000 0.455 58 I N 6.298 126.516 120.570 -0.586 0.000 2.428 58 I HA 0.164 4.337 4.170 0.005 0.000 0.296 58 I C 1.254 176.942 176.117 -0.716 0.000 0.985 58 I CA -0.534 60.485 61.300 -0.470 0.000 1.260 58 I CB 1.483 39.320 38.000 -0.272 0.000 1.389 58 I HN 0.905 nan 8.210 nan 0.000 0.484 59 E N 4.561 124.540 120.200 -0.369 0.000 2.237 59 E HA -0.307 4.046 4.350 0.005 0.000 0.249 59 E C 0.104 176.566 176.600 -0.231 0.000 1.035 59 E CA 2.228 58.499 56.400 -0.214 0.000 0.992 59 E CB -0.139 29.502 29.700 -0.097 0.000 0.899 59 E HN 0.619 nan 8.360 nan 0.000 0.525 60 D N 0.194 120.488 120.400 -0.178 0.000 2.369 60 D HA 0.146 4.789 4.640 0.005 0.000 0.211 60 D C -0.232 175.970 176.300 -0.164 0.000 1.077 60 D CA -0.004 53.920 54.000 -0.127 0.000 0.842 60 D CB 0.834 41.589 40.800 -0.074 0.000 0.947 60 D HN -0.002 nan 8.370 nan 0.000 0.509 61 V N 2.190 121.960 119.914 -0.241 0.000 2.555 61 V HA -0.000 4.123 4.120 0.005 0.000 0.286 61 V C 1.339 177.285 176.094 -0.245 0.000 1.044 61 V CA -0.020 62.130 62.300 -0.250 0.000 1.026 61 V CB 1.367 33.041 31.823 -0.248 0.000 0.981 61 V HN -0.013 nan 8.190 nan 0.000 0.480 62 L N 3.695 124.766 121.223 -0.252 0.000 2.470 62 L HA 0.347 4.690 4.340 0.005 0.000 0.219 62 L C 0.898 177.722 176.870 -0.075 0.000 1.071 62 L CA 0.720 55.484 54.840 -0.127 0.000 0.850 62 L CB -0.772 41.261 42.059 -0.043 0.000 1.040 62 L HN 0.856 nan 8.230 nan 0.000 0.475 63 H N -1.843 117.221 119.070 -0.011 0.000 2.949 63 H HA 0.382 4.941 4.556 0.005 0.000 0.356 63 H C -0.163 175.096 175.328 -0.115 0.000 1.212 63 H CA -0.606 55.425 56.048 -0.029 0.000 1.136 63 H CB 1.754 31.550 29.762 0.057 0.000 1.869 63 H HN 0.007 nan 8.280 nan 0.000 0.556 64 E N 0.727 120.872 120.200 -0.091 0.000 2.265 64 E HA -0.082 4.271 4.350 0.005 0.000 0.196 64 E C 0.127 176.515 176.600 -0.354 0.000 0.996 64 E CA 0.829 57.018 56.400 -0.351 0.000 0.832 64 E CB -0.011 29.307 29.700 -0.637 0.000 0.756 64 E HN 0.516 nan 8.360 nan 0.000 0.491 65 F N 0.362 120.505 119.950 0.322 0.000 2.664 65 F HA 0.200 4.731 4.527 0.005 0.000 0.301 65 F C 0.779 176.725 175.800 0.244 0.000 1.126 65 F CA -0.533 57.598 58.000 0.218 0.000 1.373 65 F CB 0.547 39.596 39.000 0.082 0.000 1.042 65 F HN -0.198 nan 8.300 nan 0.000 0.535 66 S N -0.383 115.480 115.700 0.272 0.000 2.693 66 S HA 0.450 4.923 4.470 0.005 0.000 0.276 66 S C 0.173 174.801 174.600 0.047 0.000 1.192 66 S CA -0.520 57.745 58.200 0.108 0.000 0.994 66 S CB 1.655 64.757 63.200 -0.164 0.000 1.012 66 S HN 0.154 nan 8.310 nan 0.000 0.550 67 T N 1.082 115.652 114.554 0.028 0.000 2.861 67 T HA 0.623 4.976 4.350 0.005 0.000 0.287 67 T C -0.912 173.781 174.700 -0.012 0.000 1.003 67 T CA -0.670 61.439 62.100 0.014 0.000 0.977 67 T CB 0.113 69.000 68.868 0.031 0.000 0.996 67 T HN 0.409 nan 8.240 nan 0.000 0.448 68 I N 6.434 126.993 120.570 -0.019 0.000 2.331 68 I HA 0.354 4.528 4.170 0.005 0.000 0.292 68 I C -2.075 174.032 176.117 -0.016 0.000 0.998 68 I CA -2.589 58.694 61.300 -0.029 0.000 1.267 68 I CB 1.711 39.686 38.000 -0.040 0.000 1.386 68 I HN 0.465 nan 8.210 nan 0.000 0.476 69 P HA 0.046 nan 4.420 nan 0.000 0.267 69 P C 0.864 178.158 177.300 -0.009 0.000 1.200 69 P CA 0.523 63.617 63.100 -0.010 0.000 0.772 69 P CB 0.590 32.283 31.700 -0.011 0.000 0.855 70 G N 0.762 109.559 108.800 -0.004 0.000 2.196 70 G HA2 -0.225 3.738 3.960 0.005 0.000 0.268 70 G HA3 -0.225 3.738 3.960 0.005 0.000 0.268 70 G C -0.034 174.866 174.900 -0.000 0.000 0.975 70 G CA 0.164 45.262 45.100 -0.003 0.000 0.648 70 G HN 0.528 nan 8.290 nan 0.000 0.538 71 V N 1.284 121.198 119.914 0.001 0.000 2.326 71 V HA 0.374 4.497 4.120 0.005 0.000 0.281 71 V C 1.438 177.540 176.094 0.013 0.000 1.015 71 V CA 0.048 62.353 62.300 0.007 0.000 0.823 71 V CB 1.397 33.220 31.823 -0.001 0.000 1.009 71 V HN 0.355 nan 8.190 nan 0.000 0.436 72 K N 3.376 123.789 120.400 0.020 0.000 1.987 72 K HA -0.134 4.189 4.320 0.005 0.000 0.216 72 K C 0.951 177.561 176.600 0.017 0.000 1.051 72 K CA 1.465 57.762 56.287 0.017 0.000 0.942 72 K CB 0.183 32.692 32.500 0.016 0.000 0.722 72 K HN 0.821 nan 8.250 nan 0.000 0.444 73 E N 2.357 122.571 120.200 0.023 0.000 2.418 73 E HA -0.031 4.322 4.350 0.005 0.000 0.261 73 E C -0.475 176.138 176.600 0.021 0.000 1.070 73 E CA 0.141 56.555 56.400 0.023 0.000 0.931 73 E CB 0.172 29.892 29.700 0.034 0.000 0.954 73 E HN 0.331 nan 8.360 nan 0.000 0.439 74 D N -0.084 120.330 120.400 0.025 0.000 2.294 74 D HA 0.156 4.799 4.640 0.005 0.000 0.250 74 D C 1.005 177.316 176.300 0.018 0.000 1.058 74 D CA -0.821 53.196 54.000 0.027 0.000 0.950 74 D CB 0.913 41.741 40.800 0.048 0.000 1.158 74 D HN 0.103 nan 8.370 nan 0.000 0.453 75 V N 1.005 120.921 119.914 0.004 0.000 2.370 75 V HA -0.264 3.859 4.120 0.005 0.000 0.252 75 V C 2.104 178.184 176.094 -0.023 0.000 1.068 75 V CA 1.455 63.742 62.300 -0.023 0.000 1.061 75 V CB -0.537 31.252 31.823 -0.057 0.000 0.656 75 V HN 0.572 nan 8.190 nan 0.000 0.455 76 V N -0.290 119.618 119.914 -0.010 0.000 2.515 76 V HA -0.237 3.886 4.120 0.005 0.000 0.250 76 V C 2.356 178.458 176.094 0.014 0.000 1.058 76 V CA 2.091 64.384 62.300 -0.013 0.000 1.064 76 V CB -0.537 31.310 31.823 0.040 0.000 0.675 76 V HN 0.655 nan 8.190 nan 0.000 0.461 77 E N 0.042 120.257 120.200 0.026 0.000 2.216 77 E HA -0.101 4.252 4.350 0.005 0.000 0.192 77 E C 2.063 178.684 176.600 0.034 0.000 0.988 77 E CA 0.777 57.194 56.400 0.029 0.000 0.834 77 E CB -0.008 29.708 29.700 0.026 0.000 0.772 77 E HN 0.652 nan 8.360 nan 0.000 0.479 78 I N 1.049 121.638 120.570 0.033 0.000 2.235 78 I HA -0.164 4.010 4.170 0.005 0.000 0.241 78 I C 2.479 178.626 176.117 0.049 0.000 1.085 78 I CA 0.714 62.043 61.300 0.048 0.000 1.378 78 I CB -0.448 37.575 38.000 0.038 0.000 1.076 78 I HN 0.208 nan 8.210 nan 0.000 0.415 79 I N -0.710 119.876 120.570 0.027 0.000 2.657 79 I HA -0.223 3.951 4.170 0.005 0.000 0.261 79 I C 2.292 178.428 176.117 0.032 0.000 1.212 79 I CA 1.446 62.762 61.300 0.026 0.000 1.453 79 I CB -0.360 37.637 38.000 -0.004 0.000 1.092 79 I HN 0.136 nan 8.210 nan 0.000 0.452 80 L N 1.387 122.629 121.223 0.031 0.000 2.068 80 L HA -0.061 4.283 4.340 0.005 0.000 0.204 80 L C 2.218 179.115 176.870 0.044 0.000 1.076 80 L CA 1.775 56.635 54.840 0.034 0.000 0.753 80 L CB -0.698 41.379 42.059 0.030 0.000 0.910 80 L HN 0.215 nan 8.230 nan 0.000 0.439 81 N N -0.938 117.796 118.700 0.056 0.000 2.205 81 N HA -0.178 4.565 4.740 0.005 0.000 0.186 81 N C 1.760 177.318 175.510 0.080 0.000 1.015 81 N CA 1.086 54.179 53.050 0.073 0.000 0.862 81 N CB -0.189 38.358 38.487 0.099 0.000 0.986 81 N HN 0.247 nan 8.380 nan 0.000 0.429 82 L N 0.387 121.658 121.223 0.080 0.000 2.201 82 L HA -0.103 4.241 4.340 0.005 0.000 0.212 82 L C 1.816 178.717 176.870 0.053 0.000 1.105 82 L CA 0.989 55.877 54.840 0.080 0.000 0.775 82 L CB -0.160 41.950 42.059 0.086 0.000 0.913 82 L HN 0.142 nan 8.230 nan 0.000 0.440 83 K N -0.337 120.090 120.400 0.046 0.000 2.283 83 K HA -0.191 4.132 4.320 0.005 0.000 0.202 83 K C 1.826 178.446 176.600 0.033 0.000 1.048 83 K CA 0.813 57.120 56.287 0.034 0.000 0.948 83 K CB 0.044 32.562 32.500 0.031 0.000 0.742 83 K HN 0.061 nan 8.250 nan 0.000 0.458 84 E N 0.727 120.951 120.200 0.041 0.000 2.371 84 E HA -0.027 4.326 4.350 0.005 0.000 0.194 84 E C -0.222 176.403 176.600 0.042 0.000 1.012 84 E CA 0.060 56.484 56.400 0.041 0.000 0.860 84 E CB 0.132 29.860 29.700 0.048 0.000 0.811 84 E HN 0.032 nan 8.360 nan 0.000 0.502 85 L N 1.021 122.269 121.223 0.041 0.000 2.477 85 L HA 0.165 4.508 4.340 0.005 0.000 0.272 85 L C -0.600 176.277 176.870 0.012 0.000 1.157 85 L CA -0.037 54.819 54.840 0.026 0.000 0.889 85 L CB 1.044 43.104 42.059 0.002 0.000 1.158 85 L HN -0.134 nan 8.230 nan 0.000 0.473 86 V N 7.665 127.586 119.914 0.011 0.000 2.357 86 V HA 0.647 4.771 4.120 0.005 0.000 0.284 86 V C -0.334 175.749 176.094 -0.018 0.000 1.018 86 V CA -0.099 62.202 62.300 0.002 0.000 0.841 86 V CB 1.545 33.378 31.823 0.017 0.000 0.991 86 V HN 0.806 nan 8.190 nan 0.000 0.437 87 V N 4.739 124.626 119.914 -0.045 0.000 3.096 87 V HA 0.799 4.922 4.120 0.005 0.000 0.319 87 V C -0.383 175.619 176.094 -0.154 0.000 1.103 87 V CA -1.010 61.255 62.300 -0.058 0.000 1.016 87 V CB 1.939 33.760 31.823 -0.003 0.000 1.090 87 V HN 1.016 nan 8.190 nan 0.000 0.449 88 R N 1.781 122.201 120.500 -0.135 0.000 2.531 88 R HA 0.481 4.824 4.340 0.005 0.000 0.293 88 R C -2.140 174.098 176.300 -0.102 0.000 1.124 88 R CA -0.385 55.584 56.100 -0.218 0.000 0.945 88 R CB 1.518 31.765 30.300 -0.089 0.000 1.195 88 R HN 0.797 nan 8.270 nan 0.000 0.433 89 F N 3.578 123.530 119.950 0.003 0.000 2.458 89 F HA 0.415 4.946 4.527 0.006 0.000 0.330 89 F C 1.267 177.068 175.800 0.001 0.000 1.082 89 F CA -1.270 56.729 58.000 -0.002 0.000 0.995 89 F CB 0.787 39.782 39.000 -0.009 0.000 1.170 89 F HN 0.281 nan 8.300 nan 0.000 0.478 90 L N 0.386 121.733 121.223 0.206 0.000 2.109 90 L HA 0.019 4.362 4.340 0.005 0.000 0.207 90 L C 0.430 177.362 176.870 0.103 0.000 1.086 90 L CA 1.240 56.147 54.840 0.112 0.000 0.760 90 L CB -0.427 41.680 42.059 0.081 0.000 0.910 90 L HN 0.749 nan 8.230 nan 0.000 0.437 91 N N -2.716 116.058 118.700 0.123 0.000 2.708 91 N HA 0.249 4.993 4.740 0.005 0.000 0.257 91 N C -2.189 173.373 175.510 0.086 0.000 1.373 91 N CA -1.242 51.858 53.050 0.084 0.000 0.843 91 N CB 1.787 40.302 38.487 0.047 0.000 1.503 91 N HN -0.420 nan 8.380 nan 0.000 0.504 92 P HA -0.248 nan 4.420 nan 0.000 0.222 92 P C 0.878 178.185 177.300 0.011 0.000 1.159 92 P CA 1.676 64.799 63.100 0.038 0.000 0.920 92 P CB 0.081 31.793 31.700 0.020 0.000 0.793 93 S N -1.557 114.140 115.700 -0.005 0.000 2.444 93 S HA -0.167 4.307 4.470 0.005 0.000 0.244 93 S C 0.772 175.326 174.600 -0.076 0.000 1.025 93 S CA 0.876 59.056 58.200 -0.033 0.000 0.995 93 S CB -0.828 62.355 63.200 -0.029 0.000 0.781 93 S HN 0.028 nan 8.310 nan 0.000 0.496 94 L N 1.703 122.871 121.223 -0.092 0.000 2.449 94 L HA 0.332 4.675 4.340 0.005 0.000 0.255 94 L C 1.026 177.724 176.870 -0.287 0.000 1.167 94 L CA 0.149 54.829 54.840 -0.268 0.000 1.090 94 L CB 0.465 42.297 42.059 -0.377 0.000 1.385 94 L HN 0.042 nan 8.230 nan 0.000 0.411 95 Q N -0.004 119.685 119.800 -0.185 0.000 2.107 95 Q HA 0.058 4.402 4.340 0.005 0.000 0.195 95 Q C 0.747 176.659 176.000 -0.146 0.000 0.964 95 Q CA 0.954 56.697 55.803 -0.100 0.000 0.833 95 Q CB 0.489 29.189 28.738 -0.063 0.000 0.910 95 Q HN 0.501 nan 8.270 nan 0.000 0.465 96 T N 0.036 114.477 114.554 -0.190 0.000 2.864 96 T HA 0.522 4.875 4.350 0.005 0.000 0.299 96 T C -1.360 173.208 174.700 -0.220 0.000 1.011 96 T CA -0.678 61.324 62.100 -0.163 0.000 0.975 96 T CB 0.827 69.641 68.868 -0.090 0.000 0.962 96 T HN -0.119 nan 8.240 nan 0.000 0.448 97 V N 5.591 125.340 119.914 -0.275 0.000 2.384 97 V HA 0.450 4.573 4.120 0.005 0.000 0.287 97 V C 0.543 176.572 176.094 -0.107 0.000 1.020 97 V CA -0.737 61.418 62.300 -0.242 0.000 0.850 97 V CB 1.748 33.339 31.823 -0.386 0.000 0.987 97 V HN 0.986 nan 8.190 nan 0.000 0.436 98 T N 6.666 121.179 114.554 -0.068 0.000 2.728 98 T HA 0.463 4.816 4.350 0.005 0.000 0.296 98 T C -0.247 174.454 174.700 0.003 0.000 0.940 98 T CA -0.244 61.844 62.100 -0.020 0.000 1.013 98 T CB 0.656 69.521 68.868 -0.005 0.000 0.912 98 T HN 0.223 nan 8.240 nan 0.000 0.484 99 L N 4.404 125.629 121.223 0.003 0.000 2.305 99 L HA 0.457 4.801 4.340 0.005 0.000 0.281 99 L C -0.223 176.781 176.870 0.224 0.000 1.085 99 L CA -0.050 54.809 54.840 0.032 0.000 0.813 99 L CB 0.624 42.539 42.059 -0.240 0.000 1.157 99 L HN 0.546 nan 8.230 nan 0.000 0.436 100 L N 4.982 126.374 121.223 0.282 0.000 2.331 100 L HA 0.697 5.040 4.340 0.005 0.000 0.275 100 L C -0.638 176.397 176.870 0.276 0.000 1.022 100 L CA -0.399 54.596 54.840 0.259 0.000 0.812 100 L CB 1.784 43.922 42.059 0.132 0.000 1.257 100 L HN 0.495 nan 8.230 nan 0.000 0.435 101 L N 3.082 124.358 121.223 0.089 0.000 2.556 101 L HA 0.551 4.894 4.340 0.005 0.000 0.257 101 L C -1.629 175.169 176.870 -0.119 0.000 0.955 101 L CA -0.510 54.229 54.840 -0.168 0.000 0.850 101 L CB 1.981 43.591 42.059 -0.748 0.000 1.398 101 L HN 0.633 nan 8.230 nan 0.000 0.412 102 K N 3.965 124.289 120.400 -0.127 0.000 2.616 102 K HA 0.803 5.126 4.320 0.005 0.000 0.255 102 K C -2.205 174.340 176.600 -0.091 0.000 0.995 102 K CA -0.252 55.985 56.287 -0.083 0.000 0.860 102 K CB 1.959 34.438 32.500 -0.036 0.000 1.264 102 K HN 0.736 nan 8.250 nan 0.000 0.451 103 A N 3.879 126.644 122.820 -0.091 0.000 2.486 103 A HA 0.671 4.995 4.320 0.005 0.000 0.300 103 A C -1.459 176.090 177.584 -0.059 0.000 1.048 103 A CA -0.713 51.276 52.037 -0.080 0.000 0.696 103 A CB 1.496 20.432 19.000 -0.107 0.000 1.278 103 A HN 0.766 nan 8.150 nan 0.000 0.405 104 E N 0.258 120.431 120.200 -0.045 0.000 2.369 104 E HA 0.659 5.012 4.350 0.005 0.000 0.270 104 E C 0.108 176.691 176.600 -0.028 0.000 0.909 104 E CA -0.406 55.974 56.400 -0.034 0.000 0.775 104 E CB 2.158 31.842 29.700 -0.026 0.000 1.270 104 E HN 1.913 nan 8.360 nan 0.000 0.445 105 G N 1.636 110.423 108.800 -0.022 0.000 2.860 105 G HA2 -0.184 3.779 3.960 0.005 0.000 0.553 105 G HA3 -0.184 3.779 3.960 0.005 0.000 0.553 105 G C -2.597 172.293 174.900 -0.017 0.000 1.439 105 G CA -1.249 43.841 45.100 -0.017 0.000 0.879 105 G HN 0.400 nan 8.290 nan 0.000 0.545 106 P HA 0.132 nan 4.420 nan 0.000 0.231 106 P C -0.043 177.250 177.300 -0.011 0.000 1.210 106 P CA 1.120 64.216 63.100 -0.007 0.000 1.332 106 P CB -0.008 31.691 31.700 -0.003 0.000 1.594 107 K N 2.002 122.392 120.400 -0.018 0.000 2.508 107 K HA 0.260 4.583 4.320 0.005 0.000 0.260 107 K C -0.863 175.712 176.600 -0.041 0.000 0.949 107 K CA -0.652 55.616 56.287 -0.031 0.000 0.834 107 K CB 1.945 34.418 32.500 -0.046 0.000 1.365 107 K HN 0.088 nan 8.250 nan 0.000 0.437 108 E N 2.686 122.848 120.200 -0.063 0.000 2.042 108 E HA 0.138 4.491 4.350 0.005 0.000 0.260 108 E C -0.461 176.002 176.600 -0.228 0.000 0.975 108 E CA -0.528 55.792 56.400 -0.132 0.000 0.799 108 E CB 1.289 30.933 29.700 -0.093 0.000 1.131 108 E HN 0.250 nan 8.360 nan 0.000 0.423 109 V N 4.318 124.099 119.914 -0.222 0.000 2.452 109 V HA -0.091 4.032 4.120 0.005 0.000 0.286 109 V C 0.513 176.444 176.094 -0.272 0.000 0.995 109 V CA 0.699 62.868 62.300 -0.219 0.000 1.116 109 V CB -0.629 31.082 31.823 -0.187 0.000 0.954 109 V HN 0.460 nan 8.190 nan 0.000 0.473 110 K N 3.599 123.883 120.400 -0.193 0.000 2.238 110 K HA 0.695 5.018 4.320 0.005 0.000 0.239 110 K C 1.219 177.813 176.600 -0.009 0.000 0.987 110 K CA -0.335 55.883 56.287 -0.116 0.000 0.857 110 K CB 1.611 34.062 32.500 -0.080 0.000 1.154 110 K HN 0.478 nan 8.250 nan 0.000 0.439 111 A N 1.461 124.354 122.820 0.121 0.000 2.131 111 A HA -0.182 4.142 4.320 0.005 0.000 0.220 111 A C 1.910 179.683 177.584 0.315 0.000 1.158 111 A CA 1.398 53.637 52.037 0.337 0.000 0.665 111 A CB -0.654 18.504 19.000 0.263 0.000 0.795 111 A HN 0.810 nan 8.150 nan 0.000 0.460 112 R N -0.503 120.082 120.500 0.142 0.000 2.280 112 R HA -0.089 4.254 4.340 0.005 0.000 0.207 112 R C 0.158 176.510 176.300 0.087 0.000 1.043 112 R CA 1.415 57.583 56.100 0.114 0.000 1.006 112 R CB -0.514 29.822 30.300 0.059 0.000 0.885 112 R HN 0.272 nan 8.270 nan 0.000 0.467 113 D N 0.809 121.217 120.400 0.013 0.000 2.312 113 D HA -0.023 4.620 4.640 0.005 0.000 0.211 113 D C 0.009 176.239 176.300 -0.117 0.000 0.964 113 D CA 0.536 54.478 54.000 -0.097 0.000 0.877 113 D CB -0.195 40.475 40.800 -0.215 0.000 0.924 113 D HN 0.120 nan 8.370 nan 0.000 0.515 114 F N 1.181 121.136 119.950 0.010 0.000 2.529 114 F HA 0.057 4.587 4.527 0.006 0.000 0.365 114 F C 0.748 176.559 175.800 0.017 0.000 1.102 114 F CA -1.149 56.861 58.000 0.017 0.000 1.271 114 F CB 0.277 39.294 39.000 0.027 0.000 1.120 114 F HN -0.203 nan 8.300 nan 0.000 0.579 115 L N 3.040 124.375 121.223 0.187 0.000 2.455 115 L HA 0.365 4.708 4.340 0.005 0.000 0.272 115 L C -2.560 174.383 176.870 0.122 0.000 1.174 115 L CA -2.029 52.880 54.840 0.115 0.000 0.869 115 L CB -1.111 40.995 42.059 0.079 0.000 1.130 115 L HN 0.281 nan 8.230 nan 0.000 0.474 116 P HA 0.133 nan 4.420 nan 0.000 0.262 116 P C -0.635 176.699 177.300 0.056 0.000 1.182 116 P CA -0.045 63.099 63.100 0.073 0.000 0.761 116 P CB 0.734 32.468 31.700 0.056 0.000 0.795 117 V N 3.033 122.977 119.914 0.051 0.000 2.547 117 V HA 0.355 4.478 4.120 0.005 0.000 0.299 117 V C 1.339 177.450 176.094 0.027 0.000 1.040 117 V CA -0.010 62.308 62.300 0.029 0.000 0.913 117 V CB 1.208 33.039 31.823 0.015 0.000 0.992 117 V HN 0.689 nan 8.190 nan 0.000 0.449 118 A N 3.175 126.003 122.820 0.014 0.000 1.869 118 A HA -0.220 4.103 4.320 0.005 0.000 0.218 118 A C 1.499 179.096 177.584 0.023 0.000 1.203 118 A CA 2.644 54.690 52.037 0.015 0.000 0.638 118 A CB -0.556 18.446 19.000 0.003 0.000 0.831 118 A HN 0.930 nan 8.150 nan 0.000 0.450 119 D N -1.836 118.576 120.400 0.019 0.000 2.339 119 D HA 0.277 4.921 4.640 0.005 0.000 0.217 119 D C -0.147 176.210 176.300 0.094 0.000 1.050 119 D CA 0.084 54.110 54.000 0.044 0.000 0.856 119 D CB 0.504 41.322 40.800 0.029 0.000 0.922 119 D HN 0.205 nan 8.370 nan 0.000 0.518 120 V N 1.003 120.973 119.914 0.093 0.000 2.547 120 V HA 0.365 4.488 4.120 0.005 0.000 0.299 120 V C -0.021 176.141 176.094 0.114 0.000 1.040 120 V CA -0.919 61.481 62.300 0.167 0.000 0.913 120 V CB 1.950 33.881 31.823 0.180 0.000 0.992 120 V HN 0.040 nan 8.190 nan 0.000 0.449 121 E N 3.816 124.084 120.200 0.112 0.000 2.288 121 E HA 0.595 4.948 4.350 0.005 0.000 0.268 121 E C -1.594 175.037 176.600 0.051 0.000 0.885 121 E CA -0.819 55.622 56.400 0.069 0.000 0.767 121 E CB 2.200 31.933 29.700 0.053 0.000 1.220 121 E HN 0.635 nan 8.360 nan 0.000 0.427 122 I N 5.219 125.815 120.570 0.043 0.000 2.330 122 I HA 0.107 4.280 4.170 0.005 0.000 0.286 122 I C 1.058 177.197 176.117 0.036 0.000 1.025 122 I CA -0.643 60.675 61.300 0.030 0.000 1.197 122 I CB 1.219 39.242 38.000 0.039 0.000 1.358 122 I HN 0.658 nan 8.210 nan 0.000 0.467 123 M N 3.137 122.752 119.600 0.026 0.000 2.419 123 M HA -0.001 4.483 4.480 0.005 0.000 0.264 123 M C 0.894 177.218 176.300 0.041 0.000 1.082 123 M CA 0.972 56.291 55.300 0.032 0.000 1.119 123 M CB -0.774 31.842 32.600 0.027 0.000 1.398 123 M HN 0.448 nan 8.290 nan 0.000 0.453 124 N N 1.011 119.736 118.700 0.042 0.000 2.920 124 N HA 0.163 4.906 4.740 0.005 0.000 0.310 124 N C -2.008 173.545 175.510 0.071 0.000 1.384 124 N CA -1.545 51.537 53.050 0.054 0.000 1.083 124 N CB 0.527 39.043 38.487 0.049 0.000 1.389 124 N HN 0.026 nan 8.380 nan 0.000 0.521 125 P HA -0.062 nan 4.420 nan 0.000 0.213 125 P C 0.616 177.960 177.300 0.073 0.000 1.170 125 P CA 1.266 64.414 63.100 0.080 0.000 0.898 125 P CB 0.373 32.111 31.700 0.064 0.000 0.787 126 D N -1.187 119.249 120.400 0.059 0.000 2.371 126 D HA -0.006 4.637 4.640 0.005 0.000 0.221 126 D C 0.592 176.934 176.300 0.069 0.000 0.986 126 D CA -0.000 54.032 54.000 0.053 0.000 0.899 126 D CB -0.683 40.147 40.800 0.050 0.000 0.902 126 D HN 0.053 nan 8.370 nan 0.000 0.530 127 L N -0.089 121.183 121.223 0.083 0.000 2.536 127 L HA 0.080 4.423 4.340 0.005 0.000 0.294 127 L C -0.192 176.753 176.870 0.126 0.000 1.257 127 L CA 0.289 55.192 54.840 0.106 0.000 0.850 127 L CB 0.312 42.431 42.059 0.101 0.000 1.105 127 L HN -0.012 nan 8.230 nan 0.000 0.517 128 H N 2.859 121.960 119.070 0.053 0.000 2.541 128 H HA 0.406 4.965 4.556 0.005 0.000 0.316 128 H C 0.500 175.858 175.328 0.049 0.000 1.043 128 H CA -0.767 55.307 56.048 0.044 0.000 1.232 128 H CB 0.830 30.609 29.762 0.029 0.000 1.406 128 H HN 0.675 nan 8.280 nan 0.000 0.469 129 I N 3.013 123.614 120.570 0.050 0.000 2.499 129 I HA 0.266 4.439 4.170 0.005 0.000 0.243 129 I C 0.912 177.147 176.117 0.196 0.000 1.085 129 I CA 0.975 62.344 61.300 0.116 0.000 1.422 129 I CB -0.620 37.395 38.000 0.025 0.000 1.165 129 I HN 0.625 nan 8.210 nan 0.000 0.440 130 A N 0.032 122.871 122.820 0.032 0.000 2.599 130 A HA 0.575 4.899 4.320 0.005 0.000 0.290 130 A C -0.561 177.144 177.584 0.201 0.000 1.101 130 A CA -0.203 51.942 52.037 0.180 0.000 0.674 130 A CB 0.891 19.926 19.000 0.060 0.000 1.277 130 A HN 0.182 nan 8.150 nan 0.000 0.419 131 T N 0.082 114.776 114.554 0.233 0.000 3.053 131 T HA 0.590 4.944 4.350 0.005 0.000 0.363 131 T C -0.596 174.140 174.700 0.061 0.000 1.239 131 T CA -0.369 61.822 62.100 0.152 0.000 1.071 131 T CB -0.370 68.585 68.868 0.145 0.000 1.089 131 T HN 0.401 nan 8.240 nan 0.000 0.527 132 L N 3.117 124.354 121.223 0.025 0.000 2.418 132 L HA 0.544 4.887 4.340 0.005 0.000 0.265 132 L C 0.746 177.620 176.870 0.006 0.000 1.143 132 L CA -0.020 54.823 54.840 0.005 0.000 0.809 132 L CB 0.955 43.005 42.059 -0.015 0.000 1.124 132 L HN 0.810 nan 8.230 nan 0.000 0.456 133 E N 1.607 121.809 120.200 0.003 0.000 2.672 133 E HA 0.308 4.661 4.350 0.005 0.000 0.235 133 E C -0.973 175.625 176.600 -0.003 0.000 0.906 133 E CA -0.733 55.668 56.400 0.003 0.000 0.973 133 E CB 0.753 30.456 29.700 0.004 0.000 1.478 133 E HN 0.456 nan 8.360 nan 0.000 0.430 134 E N -0.322 119.877 120.200 -0.002 0.000 2.415 134 E HA 0.196 4.549 4.350 0.005 0.000 0.262 134 E C 0.486 177.082 176.600 -0.006 0.000 1.038 134 E CA 0.723 57.120 56.400 -0.004 0.000 0.921 134 E CB 0.298 29.996 29.700 -0.003 0.000 0.950 134 E HN 0.829 nan 8.360 nan 0.000 0.438 135 G N 2.026 110.822 108.800 -0.008 0.000 2.305 135 G HA2 -0.234 3.730 3.960 0.005 0.000 0.287 135 G HA3 -0.234 3.730 3.960 0.005 0.000 0.287 135 G C 0.480 175.374 174.900 -0.011 0.000 1.036 135 G CA 0.251 45.346 45.100 -0.009 0.000 0.887 135 G HN 0.721 nan 8.290 nan 0.000 0.505 136 G N 0.005 108.797 108.800 -0.014 0.000 2.504 136 G HA2 0.584 4.548 3.960 0.005 0.000 0.326 136 G HA3 0.584 4.548 3.960 0.005 0.000 0.326 136 G C 0.130 175.016 174.900 -0.024 0.000 1.073 136 G CA -0.738 44.352 45.100 -0.017 0.000 1.030 136 G HN 0.282 nan 8.290 nan 0.000 0.448 137 R N 1.845 122.329 120.500 -0.026 0.000 2.294 137 R HA 0.486 4.829 4.340 0.005 0.000 0.319 137 R C -1.166 175.110 176.300 -0.040 0.000 0.984 137 R CA -1.012 55.070 56.100 -0.030 0.000 0.861 137 R CB 1.797 32.081 30.300 -0.026 0.000 1.104 137 R HN 0.418 nan 8.270 nan 0.000 0.451 138 L N 3.390 124.585 121.223 -0.046 0.000 2.541 138 L HA 0.412 4.755 4.340 0.005 0.000 0.266 138 L C -1.588 175.247 176.870 -0.057 0.000 0.966 138 L CA -0.493 54.313 54.840 -0.057 0.000 0.871 138 L CB 1.578 43.600 42.059 -0.061 0.000 1.232 138 L HN 0.487 nan 8.230 nan 0.000 0.408 139 N N 6.011 124.683 118.700 -0.046 0.000 2.531 139 N HA 0.763 5.506 4.740 0.005 0.000 0.268 139 N C -1.092 174.422 175.510 0.007 0.000 1.023 139 N CA -0.410 52.630 53.050 -0.017 0.000 0.896 139 N CB 1.050 39.541 38.487 0.007 0.000 1.233 139 N HN 0.731 nan 8.380 nan 0.000 0.512 140 M N 0.280 119.896 119.600 0.028 0.000 2.691 140 M HA 0.672 5.156 4.480 0.005 0.000 0.293 140 M C -1.296 175.105 176.300 0.168 0.000 1.259 140 M CA -0.713 54.641 55.300 0.090 0.000 0.827 140 M CB 2.538 35.173 32.600 0.057 0.000 1.753 140 M HN 0.129 nan 8.290 nan 0.000 0.465 141 E N 1.675 122.007 120.200 0.221 0.000 2.220 141 E HA 0.505 4.858 4.350 0.005 0.000 0.256 141 E C -1.175 175.539 176.600 0.191 0.000 0.881 141 E CA -1.049 55.476 56.400 0.208 0.000 0.766 141 E CB 2.480 32.286 29.700 0.177 0.000 1.187 141 E HN 0.613 nan 8.360 nan 0.000 0.419 142 V N 0.875 120.904 119.914 0.191 0.000 2.370 142 V HA 0.542 4.665 4.120 0.005 0.000 0.283 142 V C 0.093 176.220 176.094 0.055 0.000 1.023 142 V CA -1.034 61.340 62.300 0.124 0.000 0.857 142 V CB 1.279 33.180 31.823 0.129 0.000 0.985 142 V HN 0.586 nan 8.190 nan 0.000 0.443 143 R N 3.462 123.990 120.500 0.047 0.000 2.637 143 R HA 0.746 5.089 4.340 0.005 0.000 0.269 143 R C -0.962 175.359 176.300 0.035 0.000 1.089 143 R CA -0.125 55.989 56.100 0.022 0.000 1.177 143 R CB 1.364 31.668 30.300 0.007 0.000 1.091 143 R HN 0.747 nan 8.270 nan 0.000 0.540 144 V N 2.280 122.225 119.914 0.052 0.000 2.851 144 V HA 0.364 4.487 4.120 0.005 0.000 0.307 144 V C -1.306 174.908 176.094 0.200 0.000 1.129 144 V CA -0.814 61.573 62.300 0.145 0.000 0.932 144 V CB 2.304 34.254 31.823 0.212 0.000 1.024 144 V HN 0.897 nan 8.190 nan 0.000 0.426 145 D N 1.552 122.120 120.400 0.281 0.000 2.592 145 D HA 0.585 5.228 4.640 0.005 0.000 0.263 145 D C -0.832 175.601 176.300 0.222 0.000 1.132 145 D CA -0.772 53.371 54.000 0.238 0.000 0.996 145 D CB 1.552 42.420 40.800 0.114 0.000 1.442 145 D HN 0.441 nan 8.370 nan 0.000 0.486 146 R N 0.885 121.422 120.500 0.062 0.000 2.310 146 R HA 0.751 5.094 4.340 0.005 0.000 0.324 146 R C -0.726 175.284 176.300 -0.482 0.000 0.955 146 R CA -0.381 55.647 56.100 -0.121 0.000 0.830 146 R CB 0.640 30.994 30.300 0.090 0.000 1.154 146 R HN 0.639 nan 8.270 nan 0.000 0.458 147 G N 1.434 109.612 108.800 -1.038 0.000 2.846 147 G HA2 0.556 4.519 3.960 0.005 0.000 0.299 147 G HA3 0.556 4.519 3.960 0.005 0.000 0.299 147 G C -1.706 172.753 174.900 -0.735 0.000 1.242 147 G CA -0.299 44.047 45.100 -1.256 0.000 0.800 147 G HN 0.363 nan 8.290 nan 0.000 0.538 148 V N -0.091 119.689 119.914 -0.223 0.000 2.888 148 V HA 0.787 4.910 4.120 0.005 0.000 0.309 148 V C 0.855 177.247 176.094 0.498 0.000 1.114 148 V CA 0.686 63.124 62.300 0.230 0.000 0.940 148 V CB 0.920 32.803 31.823 0.099 0.000 1.021 148 V HN 2.413 nan 8.190 nan 0.000 0.426 149 G N 2.972 112.016 108.800 0.406 0.000 2.593 149 G HA2 -0.221 3.742 3.960 0.005 0.000 0.237 149 G HA3 -0.221 3.742 3.960 0.005 0.000 0.237 149 G C -1.070 173.983 174.900 0.256 0.000 1.312 149 G CA 0.540 45.816 45.100 0.293 0.000 0.896 149 G HN 1.611 nan 8.290 nan 0.000 0.574 150 Y N -0.098 120.217 120.300 0.026 0.000 2.335 150 Y HA 0.634 5.188 4.550 0.006 0.000 0.338 150 Y C -0.147 175.722 175.900 -0.051 0.000 0.977 150 Y CA -0.955 57.093 58.100 -0.086 0.000 1.114 150 Y CB 1.870 40.297 38.460 -0.054 0.000 1.182 150 Y HN 0.628 nan 8.280 nan 0.000 0.463 151 V N 9.292 128.930 119.914 -0.459 0.000 2.380 151 V HA 0.361 4.484 4.120 0.005 0.000 0.286 151 V C -2.339 173.389 176.094 -0.610 0.000 1.015 151 V CA -2.170 59.907 62.300 -0.373 0.000 0.834 151 V CB 1.488 33.296 31.823 -0.024 0.000 1.009 151 V HN 0.733 nan 8.190 nan 0.000 0.428 152 P HA 0.077 nan 4.420 nan 0.000 0.266 152 P C 0.770 177.747 177.300 -0.539 0.000 1.195 152 P CA 0.106 62.871 63.100 -0.558 0.000 0.768 152 P CB 0.836 32.325 31.700 -0.352 0.000 0.838 153 A N 3.048 125.576 122.820 -0.486 0.000 2.131 153 A HA -0.221 4.102 4.320 0.005 0.000 0.220 153 A C 1.664 178.991 177.584 -0.427 0.000 1.158 153 A CA 1.652 53.329 52.037 -0.600 0.000 0.665 153 A CB -0.872 17.988 19.000 -0.233 0.000 0.795 153 A HN 0.546 nan 8.150 nan 0.000 0.460 154 E N -0.031 120.007 120.200 -0.269 0.000 2.072 154 E HA -0.067 4.286 4.350 0.005 0.000 0.190 154 E C 1.949 178.471 176.600 -0.131 0.000 0.982 154 E CA 1.259 57.574 56.400 -0.142 0.000 0.803 154 E CB -0.188 29.458 29.700 -0.090 0.000 0.755 154 E HN 0.600 nan 8.360 nan 0.000 0.453 155 K N 0.069 120.364 120.400 -0.176 0.000 2.026 155 K HA -0.157 4.166 4.320 0.005 0.000 0.208 155 K C 2.320 178.908 176.600 -0.021 0.000 1.048 155 K CA 1.759 57.990 56.287 -0.094 0.000 0.929 155 K CB -0.196 32.245 32.500 -0.097 0.000 0.713 155 K HN 0.501 nan 8.250 nan 0.000 0.439 156 H N -1.685 117.379 119.070 -0.011 0.000 2.329 156 H HA 0.091 4.650 4.556 0.005 0.000 0.306 156 H C 0.756 176.091 175.328 0.012 0.000 1.062 156 H CA 0.570 56.625 56.048 0.013 0.000 1.364 156 H CB -0.292 29.491 29.762 0.035 0.000 1.409 156 H HN 0.216 nan 8.280 nan 0.000 0.519 157 G N 3.183 112.193 108.800 0.351 0.000 2.387 157 G HA2 -0.213 3.751 3.960 0.005 0.000 0.270 157 G HA3 -0.213 3.751 3.960 0.005 0.000 0.270 157 G C -0.384 174.636 174.900 0.200 0.000 0.957 157 G CA 0.188 45.428 45.100 0.233 0.000 1.352 157 G HN 0.332 nan 8.290 nan 0.000 0.457 158 I N 1.104 121.792 120.570 0.196 0.000 2.519 158 I HA 0.303 4.477 4.170 0.005 0.000 0.287 158 I C 0.887 177.023 176.117 0.032 0.000 1.047 158 I CA -0.277 61.033 61.300 0.017 0.000 1.381 158 I CB 1.456 39.370 38.000 -0.144 0.000 1.417 158 I HN 0.440 nan 8.210 nan 0.000 0.540 159 K N 4.602 125.007 120.400 0.009 0.000 2.877 159 K HA 0.271 4.595 4.320 0.005 0.000 0.176 159 K C -0.346 176.247 176.600 -0.012 0.000 1.075 159 K CA -0.345 55.948 56.287 0.010 0.000 0.939 159 K CB 0.588 33.096 32.500 0.013 0.000 1.237 159 K HN 0.370 nan 8.250 nan 0.000 0.607 160 D N 0.828 121.216 120.400 -0.021 0.000 2.197 160 D HA -0.020 4.623 4.640 0.005 0.000 0.212 160 D C 0.178 176.427 176.300 -0.085 0.000 0.963 160 D CA 0.604 54.574 54.000 -0.050 0.000 0.864 160 D CB 0.289 41.055 40.800 -0.057 0.000 1.009 160 D HN 0.090 nan 8.370 nan 0.000 0.479 161 R N 0.383 120.825 120.500 -0.097 0.000 2.513 161 R HA 0.366 4.709 4.340 0.005 0.000 0.301 161 R C 1.062 177.347 176.300 -0.026 0.000 0.968 161 R CA -0.402 55.600 56.100 -0.164 0.000 0.872 161 R CB 2.025 32.016 30.300 -0.515 0.000 1.177 161 R HN 0.078 nan 8.270 nan 0.000 0.444 162 I N 0.621 121.188 120.570 -0.006 0.000 2.300 162 I HA -0.341 3.832 4.170 0.005 0.000 0.252 162 I C 0.573 176.754 176.117 0.107 0.000 1.119 162 I CA 1.785 63.114 61.300 0.048 0.000 1.384 162 I CB -0.181 37.842 38.000 0.039 0.000 1.062 162 I HN 0.572 nan 8.210 nan 0.000 0.426 163 N N 1.707 120.522 118.700 0.191 0.000 2.461 163 N HA 0.280 5.023 4.740 0.005 0.000 0.188 163 N C 0.791 176.440 175.510 0.232 0.000 1.134 163 N CA 0.161 53.345 53.050 0.222 0.000 0.878 163 N CB 0.100 38.760 38.487 0.288 0.000 0.972 163 N HN 0.499 nan 8.380 nan 0.000 0.456 164 A N 1.626 124.616 122.820 0.283 0.000 2.386 164 A HA 0.389 4.712 4.320 0.005 0.000 0.246 164 A C 0.230 177.885 177.584 0.119 0.000 1.089 164 A CA -0.144 52.037 52.037 0.240 0.000 0.790 164 A CB 0.022 19.139 19.000 0.196 0.000 1.042 164 A HN 0.365 nan 8.150 nan 0.000 0.497 165 I N -1.406 119.216 120.570 0.086 0.000 2.478 165 I HA 0.570 4.743 4.170 0.005 0.000 0.287 165 I C -3.030 173.124 176.117 0.062 0.000 1.042 165 I CA -2.552 58.775 61.300 0.045 0.000 1.067 165 I CB 2.284 40.273 38.000 -0.017 0.000 1.233 165 I HN 0.213 nan 8.210 nan 0.000 0.431 166 P HA 0.280 nan 4.420 nan 0.000 0.274 166 P C -0.745 176.631 177.300 0.126 0.000 1.231 166 P CA -0.232 62.974 63.100 0.177 0.000 0.790 166 P CB 1.283 33.142 31.700 0.266 0.000 0.951 167 V N 0.112 120.138 119.914 0.187 0.000 2.864 167 V HA 0.383 4.506 4.120 0.005 0.000 0.314 167 V C -0.266 175.861 176.094 0.054 0.000 1.073 167 V CA -1.020 61.330 62.300 0.083 0.000 0.956 167 V CB 1.697 33.562 31.823 0.070 0.000 1.023 167 V HN 0.341 nan 8.190 nan 0.000 0.435 168 D N 2.363 122.740 120.400 -0.038 0.000 2.425 168 D HA 0.405 5.049 4.640 0.005 0.000 0.247 168 D C 0.237 176.468 176.300 -0.115 0.000 1.147 168 D CA 0.393 54.312 54.000 -0.136 0.000 0.879 168 D CB 1.439 42.190 40.800 -0.081 0.000 1.179 168 D HN 0.916 nan 8.370 nan 0.000 0.456 169 A N 2.506 125.184 122.820 -0.237 0.000 2.252 169 A HA 0.471 4.795 4.320 0.005 0.000 0.309 169 A C -0.265 176.916 177.584 -0.672 0.000 1.285 169 A CA -0.678 51.092 52.037 -0.446 0.000 0.900 169 A CB 0.408 19.127 19.000 -0.468 0.000 1.157 169 A HN 0.333 nan 8.150 nan 0.000 0.536 170 V N 2.592 122.205 119.914 -0.503 0.000 2.350 170 V HA 0.369 4.493 4.120 0.005 0.000 0.285 170 V C -0.194 175.724 176.094 -0.292 0.000 1.014 170 V CA -0.222 61.903 62.300 -0.291 0.000 0.831 170 V CB 0.231 32.046 31.823 -0.013 0.000 1.000 170 V HN 0.802 nan 8.190 nan 0.000 0.433 171 F N 0.923 120.934 119.950 0.103 0.000 2.717 171 F HA 0.208 4.738 4.527 0.005 0.000 0.295 171 F C 1.826 177.656 175.800 0.050 0.000 1.117 171 F CA 0.010 58.047 58.000 0.063 0.000 1.361 171 F CB 0.050 39.083 39.000 0.055 0.000 1.112 171 F HN 0.483 nan 8.300 nan 0.000 0.594 172 S N 3.155 118.978 115.700 0.204 0.000 2.714 172 S HA 0.013 4.486 4.470 0.005 0.000 0.318 172 S C -1.503 173.166 174.600 0.114 0.000 1.219 172 S CA -0.962 57.324 58.200 0.144 0.000 1.175 172 S CB 0.402 63.667 63.200 0.109 0.000 0.961 172 S HN -0.057 nan 8.310 nan 0.000 0.518 173 P HA -0.050 nan 4.420 nan 0.000 0.221 173 P C -0.188 177.171 177.300 0.098 0.000 1.145 173 P CA 0.562 63.712 63.100 0.083 0.000 0.795 173 P CB 0.052 31.788 31.700 0.060 0.000 0.775 174 V N 1.201 121.179 119.914 0.106 0.000 2.439 174 V HA 0.061 4.184 4.120 0.005 0.000 0.271 174 V C 1.744 177.917 176.094 0.131 0.000 1.040 174 V CA 0.280 62.660 62.300 0.134 0.000 1.002 174 V CB 0.719 32.618 31.823 0.126 0.000 1.000 174 V HN 0.078 nan 8.190 nan 0.000 0.477 175 R N 3.520 124.118 120.500 0.164 0.000 2.080 175 R HA 0.125 4.468 4.340 0.005 0.000 0.222 175 R C 0.652 177.010 176.300 0.096 0.000 1.107 175 R CA 0.727 56.895 56.100 0.115 0.000 0.980 175 R CB 0.238 30.606 30.300 0.114 0.000 0.879 175 R HN 0.843 nan 8.270 nan 0.000 0.439 176 R N -1.157 119.459 120.500 0.193 0.000 2.634 176 R HA 0.393 4.736 4.340 0.005 0.000 0.263 176 R C -1.557 174.971 176.300 0.380 0.000 1.060 176 R CA -0.681 55.518 56.100 0.165 0.000 0.898 176 R CB 1.280 31.549 30.300 -0.052 0.000 1.253 176 R HN -0.199 nan 8.270 nan 0.000 0.461 177 V N 0.711 120.806 119.914 0.302 0.000 2.919 177 V HA 0.996 5.120 4.120 0.005 0.000 0.316 177 V C -0.438 175.879 176.094 0.372 0.000 1.077 177 V CA -0.287 62.232 62.300 0.365 0.000 0.977 177 V CB 1.751 33.730 31.823 0.261 0.000 1.039 177 V HN 1.078 nan 8.190 nan 0.000 0.441 178 A N 2.792 125.869 122.820 0.429 0.000 2.594 178 A HA 0.922 5.245 4.320 0.005 0.000 0.296 178 A C -1.448 176.374 177.584 0.397 0.000 1.061 178 A CA -0.496 51.750 52.037 0.348 0.000 0.689 178 A CB 1.716 20.944 19.000 0.380 0.000 1.280 178 A HN 1.541 nan 8.150 nan 0.000 0.406 179 F N -0.453 119.586 119.950 0.148 0.000 2.596 179 F HA 0.794 5.323 4.527 0.003 0.000 0.311 179 F C -0.792 175.068 175.800 0.100 0.000 1.116 179 F CA -0.632 57.443 58.000 0.124 0.000 0.957 179 F CB 1.478 40.540 39.000 0.104 0.000 1.250 179 F HN 0.562 nan 8.300 nan 0.000 0.444 180 Q N 2.550 122.480 119.800 0.217 0.000 2.365 180 Q HA 0.717 5.060 4.340 0.005 0.000 0.269 180 Q C -1.501 174.611 176.000 0.188 0.000 1.061 180 Q CA -1.417 54.452 55.803 0.109 0.000 0.816 180 Q CB 3.423 32.209 28.738 0.080 0.000 1.325 180 Q HN 0.670 nan 8.270 nan 0.000 0.446 181 V N 2.426 122.428 119.914 0.147 0.000 2.289 181 V HA 0.190 4.313 4.120 0.005 0.000 0.272 181 V C -0.428 175.723 176.094 0.095 0.000 1.026 181 V CA -0.655 61.736 62.300 0.151 0.000 0.807 181 V CB 0.702 32.635 31.823 0.183 0.000 1.044 181 V HN 0.737 nan 8.190 nan 0.000 0.443 182 E N 1.526 121.775 120.200 0.082 0.000 2.204 182 E HA 0.554 4.907 4.350 0.005 0.000 0.276 182 E C -1.172 175.460 176.600 0.055 0.000 0.974 182 E CA -0.964 55.471 56.400 0.058 0.000 0.815 182 E CB 1.688 31.417 29.700 0.049 0.000 1.119 182 E HN 0.577 nan 8.360 nan 0.000 0.393 183 D N 1.313 121.740 120.400 0.045 0.000 2.423 183 D HA 0.114 4.757 4.640 0.005 0.000 0.238 183 D C -0.407 175.913 176.300 0.034 0.000 1.142 183 D CA 0.506 54.531 54.000 0.040 0.000 0.884 183 D CB 0.920 41.740 40.800 0.033 0.000 1.199 183 D HN 0.412 nan 8.370 nan 0.000 0.438 184 T N -0.231 114.342 114.554 0.031 0.000 2.921 184 T HA 0.470 4.823 4.350 0.005 0.000 0.297 184 T C -1.190 173.521 174.700 0.019 0.000 1.013 184 T CA -1.243 60.872 62.100 0.024 0.000 0.990 184 T CB 0.733 69.616 68.868 0.026 0.000 1.023 184 T HN 0.471 nan 8.240 nan 0.000 0.447 185 R N 4.351 124.859 120.500 0.015 0.000 2.296 185 R HA 0.620 4.963 4.340 0.005 0.000 0.327 185 R C -1.213 175.092 176.300 0.008 0.000 1.137 185 R CA -0.483 55.624 56.100 0.012 0.000 1.020 185 R CB -0.409 29.897 30.300 0.010 0.000 1.110 185 R HN 0.335 nan 8.270 nan 0.000 0.499 186 L N 3.757 124.985 121.223 0.008 0.000 2.272 186 L HA 0.427 4.770 4.340 0.005 0.000 0.289 186 L C 1.607 178.479 176.870 0.003 0.000 1.032 186 L CA 0.386 55.228 54.840 0.004 0.000 0.810 186 L CB 1.835 43.896 42.059 0.003 0.000 1.205 186 L HN 0.905 nan 8.230 nan 0.000 0.422 187 G N 2.242 111.043 108.800 0.002 0.000 3.197 187 G HA2 -0.377 3.586 3.960 0.005 0.000 0.232 187 G HA3 -0.377 3.586 3.960 0.005 0.000 0.232 187 G C 1.145 176.046 174.900 0.002 0.000 1.074 187 G CA 1.699 46.800 45.100 0.002 0.000 0.721 187 G HN 0.732 nan 8.290 nan 0.000 0.685 188 Q N -0.944 118.856 119.800 0.001 0.000 1.940 188 Q HA 0.186 4.529 4.340 0.005 0.000 0.200 188 Q C 1.662 177.664 176.000 0.003 0.000 0.977 188 Q CA 0.383 56.186 55.803 0.001 0.000 0.841 188 Q CB 0.154 28.892 28.738 -0.001 0.000 0.901 188 Q HN 0.319 nan 8.270 nan 0.000 0.446 189 R N -0.267 120.235 120.500 0.003 0.000 2.787 189 R HA 0.268 4.611 4.340 0.005 0.000 0.271 189 R C 0.252 176.558 176.300 0.008 0.000 0.993 189 R CA -0.049 56.055 56.100 0.006 0.000 0.993 189 R CB 1.340 31.644 30.300 0.007 0.000 1.155 189 R HN 0.126 nan 8.270 nan 0.000 0.486 190 T N -0.031 114.530 114.554 0.011 0.000 3.037 190 T HA -0.059 4.294 4.350 0.005 0.000 0.251 190 T C -0.048 174.664 174.700 0.019 0.000 1.079 190 T CA 0.172 62.280 62.100 0.014 0.000 1.067 190 T CB -0.042 68.834 68.868 0.014 0.000 0.948 190 T HN 0.654 nan 8.240 nan 0.000 0.496 191 D N 3.086 123.499 120.400 0.021 0.000 2.385 191 D HA 0.078 4.721 4.640 0.005 0.000 0.260 191 D C -0.505 175.814 176.300 0.032 0.000 1.326 191 D CA 0.186 54.204 54.000 0.029 0.000 1.023 191 D CB -0.003 40.816 40.800 0.032 0.000 1.083 191 D HN 0.331 nan 8.370 nan 0.000 0.517 192 L N 2.029 123.274 121.223 0.035 0.000 2.441 192 L HA 0.283 4.627 4.340 0.005 0.000 0.270 192 L C -0.554 176.347 176.870 0.052 0.000 0.973 192 L CA -1.095 53.767 54.840 0.037 0.000 0.842 192 L CB 1.832 43.906 42.059 0.024 0.000 1.239 192 L HN 0.066 nan 8.230 nan 0.000 0.406 193 D N 2.658 123.100 120.400 0.070 0.000 2.345 193 D HA 0.259 4.902 4.640 0.005 0.000 0.247 193 D C -0.133 176.217 176.300 0.084 0.000 1.108 193 D CA 0.112 54.167 54.000 0.092 0.000 0.894 193 D CB 1.225 42.104 40.800 0.132 0.000 1.203 193 D HN 0.282 nan 8.370 nan 0.000 0.430 194 K N 2.732 123.187 120.400 0.090 0.000 2.616 194 K HA 0.297 4.620 4.320 0.005 0.000 0.241 194 K C -1.569 175.098 176.600 0.111 0.000 0.961 194 K CA -0.816 55.523 56.287 0.085 0.000 0.942 194 K CB 0.734 33.273 32.500 0.064 0.000 1.153 194 K HN 0.283 nan 8.250 nan 0.000 0.452 195 L N 3.217 124.515 121.223 0.126 0.000 2.350 195 L HA 0.499 4.842 4.340 0.005 0.000 0.275 195 L C -0.719 176.243 176.870 0.154 0.000 1.099 195 L CA 0.686 55.619 54.840 0.156 0.000 0.808 195 L CB 1.666 43.810 42.059 0.142 0.000 1.149 195 L HN 0.653 nan 8.230 nan 0.000 0.442 196 T N 6.418 121.082 114.554 0.183 0.000 3.355 196 T HA 0.478 4.832 4.350 0.005 0.000 0.324 196 T C -1.201 173.636 174.700 0.228 0.000 0.932 196 T CA -0.656 61.546 62.100 0.169 0.000 1.032 196 T CB -0.072 68.858 68.868 0.104 0.000 1.027 196 T HN 0.626 nan 8.240 nan 0.000 0.456 197 L N 3.841 125.222 121.223 0.263 0.000 2.317 197 L HA 0.774 5.118 4.340 0.005 0.000 0.281 197 L C 0.089 177.136 176.870 0.295 0.000 1.024 197 L CA -1.369 53.654 54.840 0.305 0.000 0.810 197 L CB 1.463 43.685 42.059 0.272 0.000 1.240 197 L HN 0.531 nan 8.230 nan 0.000 0.427 198 R N 3.855 124.510 120.500 0.258 0.000 2.229 198 R HA 0.719 5.062 4.340 0.005 0.000 0.332 198 R C -0.989 175.342 176.300 0.052 0.000 0.989 198 R CA -0.524 55.627 56.100 0.086 0.000 0.842 198 R CB 1.294 31.620 30.300 0.043 0.000 1.119 198 R HN 0.594 nan 8.270 nan 0.000 0.456 199 I N 2.305 122.894 120.570 0.031 0.000 2.441 199 I HA 0.398 4.571 4.170 0.005 0.000 0.295 199 I C -0.135 175.983 176.117 0.002 0.000 0.994 199 I CA -0.760 60.629 61.300 0.148 0.000 1.144 199 I CB 1.526 39.664 38.000 0.229 0.000 1.314 199 I HN 0.399 nan 8.210 nan 0.000 0.445 200 W N 3.790 125.208 121.300 0.198 0.000 2.627 200 W HA 0.549 5.211 4.660 0.004 0.000 0.339 200 W C -0.546 176.041 176.519 0.113 0.000 1.058 200 W CA -0.393 57.036 57.345 0.140 0.000 1.223 200 W CB 2.468 31.952 29.460 0.039 0.000 1.389 200 W HN 0.332 nan 8.180 nan 0.000 0.541 201 T N 0.952 115.676 114.554 0.282 0.000 3.041 201 T HA -0.010 4.344 4.350 0.005 0.000 0.321 201 T C 0.773 175.560 174.700 0.145 0.000 1.184 201 T CA -0.577 61.632 62.100 0.183 0.000 1.050 201 T CB 1.856 70.807 68.868 0.139 0.000 1.159 201 T HN 0.466 nan 8.240 nan 0.000 0.469 202 D N 1.111 121.576 120.400 0.109 0.000 2.271 202 D HA -0.043 4.600 4.640 0.005 0.000 0.207 202 D C 1.552 177.890 176.300 0.063 0.000 0.983 202 D CA 1.771 55.818 54.000 0.079 0.000 0.878 202 D CB -0.193 40.642 40.800 0.059 0.000 0.920 202 D HN 1.037 nan 8.370 nan 0.000 0.479 203 G N -0.448 108.388 108.800 0.060 0.000 2.391 203 G HA2 -0.339 3.624 3.960 0.005 0.000 0.204 203 G HA3 -0.339 3.624 3.960 0.005 0.000 0.204 203 G C 1.121 176.030 174.900 0.014 0.000 1.012 203 G CA 0.856 45.982 45.100 0.043 0.000 0.651 203 G HN 0.499 nan 8.290 nan 0.000 0.494 204 S N 0.034 115.730 115.700 -0.006 0.000 2.377 204 S HA -0.000 4.473 4.470 0.005 0.000 0.224 204 S C 1.718 176.294 174.600 -0.040 0.000 1.042 204 S CA 3.524 61.690 58.200 -0.056 0.000 1.086 204 S CB -0.616 62.540 63.200 -0.074 0.000 0.995 204 S HN 1.951 nan 8.310 nan 0.000 0.428 205 V N -2.329 117.581 119.914 -0.007 0.000 3.302 205 V HA 0.782 4.905 4.120 0.005 0.000 0.304 205 V C 0.188 176.304 176.094 0.037 0.000 1.209 205 V CA -0.458 61.847 62.300 0.008 0.000 1.032 205 V CB 1.074 32.904 31.823 0.011 0.000 1.219 205 V HN 0.273 nan 8.190 nan 0.000 0.469 206 T N -0.127 114.456 114.554 0.048 0.000 2.924 206 T HA 0.584 4.937 4.350 0.005 0.000 0.291 206 T C -2.154 172.609 174.700 0.104 0.000 1.045 206 T CA -1.370 60.774 62.100 0.073 0.000 1.015 206 T CB 1.809 70.717 68.868 0.067 0.000 1.103 206 T HN 0.697 nan 8.240 nan 0.000 0.496 207 P HA -0.114 nan 4.420 nan 0.000 0.214 207 P C 1.628 179.066 177.300 0.229 0.000 1.163 207 P CA 0.532 63.776 63.100 0.240 0.000 0.889 207 P CB 0.058 31.956 31.700 0.331 0.000 0.790 208 L N 0.410 121.865 121.223 0.386 0.000 1.990 208 L HA -0.211 4.133 4.340 0.005 0.000 0.213 208 L C 2.086 178.990 176.870 0.057 0.000 1.072 208 L CA 1.974 56.985 54.840 0.285 0.000 0.755 208 L CB -1.774 40.479 42.059 0.322 0.000 0.889 208 L HN 0.039 nan 8.230 nan 0.000 0.432 209 E N -0.656 119.583 120.200 0.064 0.000 2.038 209 E HA -0.263 4.090 4.350 0.005 0.000 0.195 209 E C 2.113 178.707 176.600 -0.010 0.000 1.000 209 E CA 1.390 57.804 56.400 0.023 0.000 0.803 209 E CB -0.281 29.436 29.700 0.028 0.000 0.750 209 E HN 0.610 nan 8.360 nan 0.000 0.448 210 A N 1.658 124.478 122.820 -0.000 0.000 1.873 210 A HA -0.232 4.091 4.320 0.005 0.000 0.218 210 A C 2.225 179.769 177.584 -0.067 0.000 1.193 210 A CA 1.663 53.693 52.037 -0.013 0.000 0.629 210 A CB -0.798 18.215 19.000 0.020 0.000 0.826 210 A HN 0.263 nan 8.150 nan 0.000 0.447 211 L N 0.635 121.767 121.223 -0.153 0.000 2.042 211 L HA -0.223 4.121 4.340 0.005 0.000 0.210 211 L C 1.788 178.552 176.870 -0.177 0.000 1.076 211 L CA 2.630 57.322 54.840 -0.247 0.000 0.749 211 L CB -1.385 40.344 42.059 -0.549 0.000 0.893 211 L HN 0.515 nan 8.230 nan 0.000 0.432 212 N N -0.793 117.824 118.700 -0.139 0.000 2.025 212 N HA -0.236 4.507 4.740 0.005 0.000 0.194 212 N C 1.743 177.206 175.510 -0.079 0.000 1.044 212 N CA 1.966 54.952 53.050 -0.107 0.000 0.851 212 N CB -0.267 38.180 38.487 -0.067 0.000 1.036 212 N HN 0.525 nan 8.380 nan 0.000 0.422 213 Q N 0.371 120.139 119.800 -0.053 0.000 2.112 213 Q HA -0.178 4.166 4.340 0.005 0.000 0.206 213 Q C 2.241 178.222 176.000 -0.031 0.000 0.987 213 Q CA 1.483 57.267 55.803 -0.032 0.000 0.858 213 Q CB -0.268 28.461 28.738 -0.014 0.000 0.905 213 Q HN 0.449 nan 8.270 nan 0.000 0.420 214 A N 1.245 124.039 122.820 -0.043 0.000 1.851 214 A HA -0.203 4.120 4.320 0.005 0.000 0.216 214 A C 2.446 180.000 177.584 -0.050 0.000 1.195 214 A CA 2.154 54.167 52.037 -0.040 0.000 0.622 214 A CB -1.316 17.650 19.000 -0.057 0.000 0.831 214 A HN 0.366 nan 8.150 nan 0.000 0.444 215 V N -2.538 117.326 119.914 -0.083 0.000 2.568 215 V HA -0.220 3.903 4.120 0.005 0.000 0.253 215 V C 2.047 178.098 176.094 -0.072 0.000 1.072 215 V CA 2.560 64.806 62.300 -0.091 0.000 1.084 215 V CB -0.805 30.940 31.823 -0.129 0.000 0.676 215 V HN 0.466 nan 8.190 nan 0.000 0.469 216 E N 0.738 120.902 120.200 -0.060 0.000 2.072 216 E HA -0.012 4.342 4.350 0.005 0.000 0.190 216 E C 2.093 178.677 176.600 -0.027 0.000 0.982 216 E CA 1.659 58.028 56.400 -0.052 0.000 0.803 216 E CB -0.232 29.441 29.700 -0.044 0.000 0.755 216 E HN 0.758 nan 8.360 nan 0.000 0.453 217 I N 0.725 121.301 120.570 0.010 0.000 2.361 217 I HA -0.256 3.918 4.170 0.005 0.000 0.251 217 I C 2.364 178.564 176.117 0.138 0.000 1.133 217 I CA 0.487 61.839 61.300 0.087 0.000 1.413 217 I CB -0.155 37.907 38.000 0.102 0.000 1.073 217 I HN 0.091 nan 8.210 nan 0.000 0.424 218 L N 0.577 121.826 121.223 0.044 0.000 2.131 218 L HA -0.054 4.289 4.340 0.005 0.000 0.206 218 L C 2.517 179.379 176.870 -0.014 0.000 1.087 218 L CA 1.543 56.398 54.840 0.025 0.000 0.767 218 L CB -0.644 41.393 42.059 -0.036 0.000 0.917 218 L HN 0.051 nan 8.230 nan 0.000 0.441 219 R N -0.172 120.291 120.500 -0.061 0.000 2.062 219 R HA -0.210 4.133 4.340 0.005 0.000 0.231 219 R C 2.263 178.460 176.300 -0.172 0.000 1.136 219 R CA 1.761 57.796 56.100 -0.108 0.000 0.948 219 R CB -0.331 29.907 30.300 -0.103 0.000 0.845 219 R HN 0.595 nan 8.270 nan 0.000 0.430 220 E N -0.572 119.509 120.200 -0.198 0.000 2.160 220 E HA -0.247 4.106 4.350 0.005 0.000 0.195 220 E C 1.630 177.741 176.600 -0.815 0.000 0.991 220 E CA 1.230 57.386 56.400 -0.407 0.000 0.810 220 E CB -0.062 29.467 29.700 -0.284 0.000 0.742 220 E HN 0.492 nan 8.360 nan 0.000 0.466 221 H N -0.483 118.349 119.070 -0.396 0.000 2.470 221 H HA -0.015 4.544 4.556 0.006 0.000 0.289 221 H C 1.866 177.134 175.328 -0.101 0.000 1.033 221 H CA 0.605 56.538 56.048 -0.192 0.000 1.331 221 H CB 0.412 30.246 29.762 0.120 0.000 1.414 221 H HN 0.223 nan 8.280 nan 0.000 0.545 222 L N 0.603 121.764 121.223 -0.103 0.000 2.376 222 L HA -0.062 4.282 4.340 0.005 0.000 0.219 222 L C 1.943 178.728 176.870 -0.142 0.000 1.133 222 L CA 1.067 55.775 54.840 -0.221 0.000 0.816 222 L CB -0.859 41.054 42.059 -0.244 0.000 0.933 222 L HN 0.199 nan 8.230 nan 0.000 0.449 223 T N -1.573 112.865 114.554 -0.192 0.000 2.942 223 T HA -0.129 4.224 4.350 0.005 0.000 0.265 223 T C 1.512 176.237 174.700 0.041 0.000 1.062 223 T CA 0.556 62.576 62.100 -0.133 0.000 1.139 223 T CB -0.216 68.497 68.868 -0.260 0.000 0.883 223 T HN 0.149 nan 8.240 nan 0.000 0.468 224 Y N 0.239 120.635 120.300 0.160 0.000 2.736 224 Y HA 0.082 4.635 4.550 0.005 0.000 0.298 224 Y C 0.888 176.933 175.900 0.243 0.000 1.156 224 Y CA -0.659 57.538 58.100 0.162 0.000 1.384 224 Y CB -1.067 37.474 38.460 0.134 0.000 0.976 224 Y HN 0.204 nan 8.280 nan 0.000 0.556 225 F N -1.227 118.797 119.950 0.123 0.000 2.777 225 F HA 0.152 4.681 4.527 0.004 0.000 0.291 225 F C 1.876 177.707 175.800 0.051 0.000 1.187 225 F CA -0.383 57.665 58.000 0.080 0.000 1.406 225 F CB -0.217 38.816 39.000 0.055 0.000 0.982 225 F HN -0.060 nan 8.300 nan 0.000 0.509 226 S N 0.612 116.426 115.700 0.191 0.000 2.444 226 S HA 0.006 4.479 4.470 0.005 0.000 0.223 226 S C 0.750 175.392 174.600 0.070 0.000 1.054 226 S CA -0.047 58.223 58.200 0.117 0.000 0.947 226 S CB -0.350 62.905 63.200 0.092 0.000 0.850 226 S HN 0.554 nan 8.310 nan 0.000 0.527 227 N N 2.284 121.014 118.700 0.051 0.000 2.558 227 N HA 0.425 5.168 4.740 0.005 0.000 0.233 227 N C -2.825 172.689 175.510 0.007 0.000 1.038 227 N CA -1.274 51.792 53.050 0.027 0.000 0.934 227 N CB 0.767 39.267 38.487 0.022 0.000 1.175 227 N HN 0.157 nan 8.380 nan 0.000 0.512 228 P HA 0.056 nan 4.420 nan 0.000 0.271 228 P C -0.487 176.805 177.300 -0.012 0.000 1.238 228 P CA -0.018 63.076 63.100 -0.009 0.000 0.794 228 P CB 0.551 32.252 31.700 0.001 0.000 0.959 229 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 229 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 229 Q CA 0.000 55.792 55.803 -0.019 0.000 1.022 229 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481