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 3e1a_1_U DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.101 56.100 0.002 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 R N 1.643 122.144 120.500 0.002 0.000 2.127 3 R HA 0.025 4.365 4.340 0.000 0.000 0.238 3 R C 0.322 176.623 176.300 0.002 0.000 1.134 3 R CA 1.200 57.301 56.100 0.002 0.000 0.975 3 R CB 0.082 30.383 30.300 0.002 0.000 0.865 3 R HN -0.158 nan 8.270 nan 0.000 0.447 4 R N 0.062 120.562 120.500 0.001 0.000 2.623 4 R HA -0.053 4.287 4.340 0.000 0.000 0.271 4 R C 1.425 177.725 176.300 0.001 0.000 1.043 4 R CA 0.418 56.519 56.100 0.001 0.000 1.083 4 R CB 0.905 31.205 30.300 0.001 0.000 0.974 4 R HN 0.137 nan 8.270 nan 0.000 0.436 5 V N 1.771 121.686 119.914 0.001 0.000 2.867 5 V HA -0.040 4.080 4.120 0.000 0.000 0.260 5 V C 1.084 177.179 176.094 0.001 0.000 1.099 5 V CA 0.846 63.146 62.300 0.001 0.000 1.122 5 V CB -0.774 31.050 31.823 0.001 0.000 0.708 5 V HN 0.595 nan 8.190 nan 0.000 0.490 6 I N 2.261 122.831 120.570 0.001 0.000 3.022 6 I HA 0.121 4.291 4.170 0.000 0.000 0.290 6 I C 1.395 177.512 176.117 0.000 0.000 1.212 6 I CA 1.094 62.394 61.300 0.000 0.000 1.377 6 I CB -0.184 37.816 38.000 0.000 0.000 1.417 6 I HN 0.371 nan 8.210 nan 0.000 0.540 7 G N 5.316 114.116 108.800 -0.000 0.000 2.529 7 G HA2 0.170 4.130 3.960 0.000 0.000 0.193 7 G HA3 0.170 4.130 3.960 0.000 0.000 0.193 7 G C 0.222 175.121 174.900 -0.002 0.000 1.230 7 G CA -0.114 44.985 45.100 -0.001 0.000 0.668 7 G HN 0.490 nan 8.290 nan 0.000 0.665 8 Q N 0.029 119.828 119.800 -0.001 0.000 2.194 8 Q HA 0.541 4.881 4.340 0.000 0.000 0.245 8 Q C -0.625 175.374 176.000 -0.001 0.000 0.993 8 Q CA -0.728 55.073 55.803 -0.002 0.000 0.930 8 Q CB 1.599 30.336 28.738 -0.002 0.000 1.238 8 Q HN 0.111 nan 8.270 nan 0.000 0.486 9 R N 1.523 122.022 120.500 -0.002 0.000 2.248 9 R HA 0.152 4.492 4.340 0.000 0.000 0.337 9 R C -0.520 175.782 176.300 0.002 0.000 1.106 9 R CA -0.463 55.637 56.100 0.000 0.000 0.959 9 R CB 0.254 30.554 30.300 -0.000 0.000 1.075 9 R HN 0.220 nan 8.270 nan 0.000 0.480 10 K N 4.052 124.454 120.400 0.002 0.000 2.448 10 K HA 0.110 4.430 4.320 0.000 0.000 0.278 10 K C -0.042 176.560 176.600 0.004 0.000 1.009 10 K CA 0.143 56.432 56.287 0.003 0.000 0.995 10 K CB 0.335 32.836 32.500 0.002 0.000 0.917 10 K HN 0.593 nan 8.250 nan 0.000 0.481 11 I N 2.051 122.624 120.570 0.005 0.000 3.145 11 I HA 0.439 4.609 4.170 0.000 0.000 0.313 11 I C -0.365 175.754 176.117 0.004 0.000 1.122 11 I CA -1.607 59.696 61.300 0.005 0.000 0.987 11 I CB 1.420 39.426 38.000 0.009 0.000 1.236 11 I HN 0.551 nan 8.210 nan 0.000 0.453 12 L N 0.136 121.360 121.223 0.002 0.000 2.467 12 L HA 0.596 4.936 4.340 0.000 0.000 0.270 12 L C -2.361 174.508 176.870 -0.002 0.000 1.205 12 L CA -1.318 53.521 54.840 -0.002 0.000 0.828 12 L CB -0.759 41.298 42.059 -0.004 0.000 1.101 12 L HN 0.395 nan 8.230 nan 0.000 0.479 13 P HA 0.059 nan 4.420 nan 0.000 0.280 13 P C -1.285 176.002 177.300 -0.022 0.000 1.278 13 P CA -0.300 62.792 63.100 -0.012 0.000 0.787 13 P CB 0.253 31.944 31.700 -0.016 0.000 1.163 14 D N -1.234 119.145 120.400 -0.036 0.000 2.358 14 D HA 0.124 4.764 4.640 0.000 0.000 0.244 14 D C -1.551 174.695 176.300 -0.091 0.000 1.163 14 D CA -1.177 52.786 54.000 -0.062 0.000 0.945 14 D CB -0.284 40.466 40.800 -0.084 0.000 1.152 14 D HN 0.206 nan 8.370 nan 0.000 0.451 15 P HA 0.003 nan 4.420 nan 0.000 0.240 15 P C 0.443 177.617 177.300 -0.210 0.000 1.190 15 P CA 0.611 63.632 63.100 -0.132 0.000 0.781 15 P CB 0.345 31.984 31.700 -0.102 0.000 0.931 16 K N -1.087 119.097 120.400 -0.359 0.000 2.344 16 K HA 0.259 4.579 4.320 0.000 0.000 0.200 16 K C 1.319 177.696 176.600 -0.373 0.000 1.132 16 K CA 0.751 56.692 56.287 -0.577 0.000 0.935 16 K CB -0.124 31.626 32.500 -1.250 0.000 1.089 16 K HN 0.250 nan 8.250 nan 0.000 0.496 17 F N -0.096 119.741 119.950 -0.189 0.000 2.781 17 F HA 0.246 4.773 4.527 0.000 0.000 0.322 17 F C 0.824 176.545 175.800 -0.131 0.000 1.108 17 F CA -0.120 57.783 58.000 -0.162 0.000 1.179 17 F CB 1.224 40.099 39.000 -0.208 0.000 1.072 17 F HN 0.171 nan 8.300 nan 0.000 0.545 18 G N 1.913 110.742 108.800 0.049 0.000 2.160 18 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 18 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 18 G C -0.025 174.868 174.900 -0.012 0.000 1.008 18 G CA 0.405 45.509 45.100 0.007 0.000 0.724 18 G HN 0.471 nan 8.290 nan 0.000 0.514 19 S N -1.142 114.543 115.700 -0.025 0.000 2.454 19 S HA 0.651 5.121 4.470 0.000 0.000 0.306 19 S C 0.843 175.424 174.600 -0.032 0.000 1.100 19 S CA 0.015 58.190 58.200 -0.043 0.000 1.087 19 S CB 2.094 65.240 63.200 -0.090 0.000 1.019 19 S HN 0.301 nan 8.310 nan 0.000 0.480 20 E N 1.027 121.219 120.200 -0.013 0.000 2.265 20 E HA -0.139 4.211 4.350 0.000 0.000 0.196 20 E C 1.584 178.200 176.600 0.027 0.000 0.996 20 E CA 0.783 57.187 56.400 0.007 0.000 0.832 20 E CB -0.279 29.427 29.700 0.011 0.000 0.756 20 E HN 0.638 nan 8.360 nan 0.000 0.491 21 L N 0.977 122.211 121.223 0.019 0.000 1.944 21 L HA -0.226 4.114 4.340 0.000 0.000 0.218 21 L C 2.060 178.965 176.870 0.057 0.000 1.075 21 L CA 1.757 56.630 54.840 0.054 0.000 0.767 21 L CB -0.727 41.344 42.059 0.020 0.000 0.890 21 L HN 0.069 nan 8.230 nan 0.000 0.434 22 L N 0.025 121.187 121.223 -0.101 0.000 2.042 22 L HA -0.147 4.193 4.340 0.000 0.000 0.210 22 L C 2.663 179.567 176.870 0.058 0.000 1.076 22 L CA 2.034 56.802 54.840 -0.119 0.000 0.749 22 L CB -1.653 40.270 42.059 -0.227 0.000 0.893 22 L HN 0.451 nan 8.230 nan 0.000 0.432 23 A N -0.686 122.154 122.820 0.034 0.000 1.841 23 A HA -0.310 4.010 4.320 0.000 0.000 0.216 23 A C 2.445 180.088 177.584 0.098 0.000 1.199 23 A CA 2.216 54.284 52.037 0.053 0.000 0.621 23 A CB -0.669 18.344 19.000 0.022 0.000 0.835 23 A HN 0.359 nan 8.150 nan 0.000 0.445 24 K N -1.673 118.789 120.400 0.102 0.000 2.074 24 K HA -0.194 4.126 4.320 0.000 0.000 0.209 24 K C 1.810 178.510 176.600 0.167 0.000 1.048 24 K CA 1.720 58.071 56.287 0.107 0.000 0.926 24 K CB -0.341 32.209 32.500 0.083 0.000 0.713 24 K HN 0.456 nan 8.250 nan 0.000 0.444 25 F N 0.594 120.584 119.950 0.066 0.000 2.025 25 F HA -0.286 4.241 4.527 0.000 0.000 0.297 25 F C 2.117 177.964 175.800 0.077 0.000 1.132 25 F CA 1.855 59.915 58.000 0.100 0.000 1.191 25 F CB -0.644 38.476 39.000 0.199 0.000 0.963 25 F HN -0.134 nan 8.300 nan 0.000 0.481 26 V N 1.076 121.198 119.914 0.346 0.000 2.515 26 V HA -0.252 3.868 4.120 0.000 0.000 0.250 26 V C 1.709 177.847 176.094 0.074 0.000 1.058 26 V CA 2.245 64.649 62.300 0.173 0.000 1.064 26 V CB -0.747 31.193 31.823 0.195 0.000 0.675 26 V HN 0.444 nan 8.190 nan 0.000 0.461 27 N N 0.017 118.762 118.700 0.075 0.000 2.575 27 N HA -0.002 4.738 4.740 0.000 0.000 0.192 27 N C 1.175 176.689 175.510 0.007 0.000 1.200 27 N CA 0.799 53.871 53.050 0.036 0.000 0.897 27 N CB 0.211 38.722 38.487 0.039 0.000 0.990 27 N HN 0.469 nan 8.380 nan 0.000 0.449 28 I N -0.179 120.380 120.570 -0.018 0.000 2.947 28 I HA -0.066 4.104 4.170 0.000 0.000 0.263 28 I C 2.139 178.216 176.117 -0.068 0.000 1.130 28 I CA 0.325 61.592 61.300 -0.055 0.000 1.448 28 I CB -1.078 36.867 38.000 -0.091 0.000 1.222 28 I HN 0.018 nan 8.210 nan 0.000 0.453 29 L N 1.373 122.537 121.223 -0.098 0.000 2.197 29 L HA -0.195 4.145 4.340 0.000 0.000 0.215 29 L C 2.491 179.341 176.870 -0.033 0.000 1.095 29 L CA 1.525 56.312 54.840 -0.088 0.000 0.764 29 L CB -0.529 41.463 42.059 -0.111 0.000 0.897 29 L HN 0.144 nan 8.230 nan 0.000 0.436 30 M N -1.239 118.353 119.600 -0.013 0.000 2.186 30 M HA -0.385 4.095 4.480 0.000 0.000 0.249 30 M C 2.012 178.309 176.300 -0.004 0.000 1.081 30 M CA 3.055 58.354 55.300 -0.001 0.000 1.072 30 M CB -0.905 31.696 32.600 0.001 0.000 1.318 30 M HN 0.415 nan 8.290 nan 0.000 0.405 31 V N -3.657 116.250 119.914 -0.012 0.000 1.624 31 V HA -0.397 3.723 4.120 0.000 0.000 0.028 31 V C 0.599 176.689 176.094 -0.006 0.000 0.473 31 V CA 2.346 64.639 62.300 -0.011 0.000 1.503 31 V CB -1.693 30.124 31.823 -0.010 0.000 1.771 31 V HN 0.705 nan 8.190 nan 0.000 0.743 32 D N -1.005 119.394 120.400 -0.002 0.000 2.567 32 D HA 0.475 5.115 4.640 0.000 0.000 0.268 32 D C 1.007 177.308 176.300 0.002 0.000 1.448 32 D CA 1.284 55.283 54.000 -0.000 0.000 0.811 32 D CB 1.075 41.875 40.800 0.001 0.000 1.192 32 D HN 1.277 nan 8.370 nan 0.000 0.488 33 G N 2.665 111.467 108.800 0.002 0.000 2.972 33 G HA2 -0.390 3.570 3.960 0.000 0.000 0.265 33 G HA3 -0.390 3.570 3.960 0.000 0.000 0.265 33 G C 0.653 175.558 174.900 0.008 0.000 1.506 33 G CA 0.780 45.883 45.100 0.004 0.000 1.016 33 G HN 0.667 nan 8.290 nan 0.000 0.563 34 K N 0.682 121.088 120.400 0.009 0.000 3.070 34 K HA -0.450 3.870 4.320 0.000 0.000 0.291 34 K C 1.587 178.196 176.600 0.015 0.000 1.107 34 K CA 2.981 59.275 56.287 0.011 0.000 0.877 34 K CB -1.586 30.921 32.500 0.011 0.000 1.228 34 K HN 1.242 nan 8.250 nan 0.000 0.432 35 K N 1.201 121.611 120.400 0.017 0.000 2.298 35 K HA -0.461 3.859 4.320 0.000 0.000 0.206 35 K C 1.833 178.450 176.600 0.028 0.000 0.807 35 K CA 3.868 60.169 56.287 0.023 0.000 1.023 35 K CB -1.112 31.400 32.500 0.019 0.000 1.086 35 K HN 0.692 nan 8.250 nan 0.000 0.566 36 S N -0.865 114.849 115.700 0.023 0.000 2.369 36 S HA -0.256 4.214 4.470 0.000 0.000 0.225 36 S C 2.095 176.715 174.600 0.034 0.000 1.043 36 S CA 2.653 60.868 58.200 0.026 0.000 1.074 36 S CB -1.377 61.834 63.200 0.019 0.000 0.962 36 S HN 0.666 nan 8.310 nan 0.000 0.433 37 T N 1.353 115.925 114.554 0.029 0.000 2.833 37 T HA 0.041 4.391 4.350 0.000 0.000 0.269 37 T C 1.858 176.585 174.700 0.044 0.000 1.054 37 T CA 1.687 63.806 62.100 0.031 0.000 1.135 37 T CB -0.919 67.962 68.868 0.022 0.000 0.869 37 T HN 0.645 nan 8.240 nan 0.000 0.466 38 A N 0.980 123.828 122.820 0.046 0.000 1.929 38 A HA -0.008 4.312 4.320 0.000 0.000 0.216 38 A C 2.131 179.766 177.584 0.085 0.000 1.176 38 A CA 1.525 53.598 52.037 0.060 0.000 0.628 38 A CB -0.455 18.574 19.000 0.048 0.000 0.816 38 A HN 0.721 nan 8.150 nan 0.000 0.444 39 E N -0.370 119.876 120.200 0.078 0.000 2.150 39 E HA -0.137 4.214 4.350 0.000 0.000 0.193 39 E C 2.130 178.803 176.600 0.122 0.000 0.985 39 E CA 1.138 57.591 56.400 0.089 0.000 0.814 39 E CB -0.187 29.546 29.700 0.056 0.000 0.752 39 E HN 0.586 nan 8.360 nan 0.000 0.466 40 S N 0.642 116.409 115.700 0.113 0.000 2.387 40 S HA -0.082 4.389 4.470 0.000 0.000 0.226 40 S C 1.979 176.648 174.600 0.115 0.000 1.026 40 S CA 0.526 58.804 58.200 0.130 0.000 0.972 40 S CB -0.101 63.136 63.200 0.062 0.000 0.814 40 S HN 0.162 nan 8.310 nan 0.000 0.477 41 I N 0.860 121.488 120.570 0.097 0.000 2.252 41 I HA -0.085 4.085 4.170 0.000 0.000 0.245 41 I C 2.262 178.466 176.117 0.145 0.000 1.102 41 I CA 0.787 62.144 61.300 0.095 0.000 1.385 41 I CB -0.331 37.715 38.000 0.076 0.000 1.064 41 I HN 0.173 nan 8.210 nan 0.000 0.414 42 V N 0.212 120.233 119.914 0.178 0.000 2.427 42 V HA -0.321 3.799 4.120 0.000 0.000 0.248 42 V C 2.239 178.472 176.094 0.231 0.000 1.051 42 V CA 1.763 64.200 62.300 0.228 0.000 1.048 42 V CB -0.733 31.253 31.823 0.271 0.000 0.666 42 V HN 0.446 nan 8.190 nan 0.000 0.456 43 Y N 0.493 120.821 120.300 0.047 0.000 2.102 43 Y HA -0.363 4.187 4.550 0.000 0.000 0.280 43 Y C 2.947 178.867 175.900 0.033 0.000 1.178 43 Y CA 1.691 59.796 58.100 0.008 0.000 1.146 43 Y CB -0.041 38.394 38.460 -0.042 0.000 0.968 43 Y HN 0.323 nan 8.280 nan 0.000 0.504 44 S N -0.021 115.804 115.700 0.208 0.000 2.399 44 S HA -0.220 4.250 4.470 0.000 0.000 0.231 44 S C 2.056 176.732 174.600 0.126 0.000 1.022 44 S CA 1.013 59.265 58.200 0.088 0.000 0.983 44 S CB -0.603 62.613 63.200 0.027 0.000 0.803 44 S HN 0.609 nan 8.310 nan 0.000 0.480 45 A N 1.364 124.282 122.820 0.163 0.000 1.883 45 A HA 0.002 4.322 4.320 0.000 0.000 0.217 45 A C 2.132 179.827 177.584 0.185 0.000 1.186 45 A CA 1.544 53.686 52.037 0.174 0.000 0.624 45 A CB -0.789 18.339 19.000 0.214 0.000 0.822 45 A HN 0.581 nan 8.150 nan 0.000 0.444 46 L N -0.634 120.718 121.223 0.214 0.000 2.141 46 L HA -0.138 4.202 4.340 0.000 0.000 0.209 46 L C 2.546 179.536 176.870 0.201 0.000 1.094 46 L CA 1.020 55.989 54.840 0.215 0.000 0.763 46 L CB -0.489 41.707 42.059 0.228 0.000 0.908 46 L HN 0.334 nan 8.230 nan 0.000 0.437 47 E N 0.012 120.334 120.200 0.203 0.000 2.072 47 E HA -0.151 4.199 4.350 0.000 0.000 0.191 47 E C 2.283 178.943 176.600 0.100 0.000 0.985 47 E CA 1.952 58.439 56.400 0.145 0.000 0.801 47 E CB -0.347 29.416 29.700 0.105 0.000 0.750 47 E HN 0.572 nan 8.360 nan 0.000 0.452 48 T N -0.096 114.514 114.554 0.094 0.000 2.995 48 T HA -0.050 4.300 4.350 0.000 0.000 0.269 48 T C 2.060 176.804 174.700 0.072 0.000 1.091 48 T CA 0.344 62.487 62.100 0.072 0.000 1.128 48 T CB -0.236 68.671 68.868 0.064 0.000 0.891 48 T HN -0.051 nan 8.240 nan 0.000 0.492 49 L N 1.925 123.203 121.223 0.090 0.000 1.970 49 L HA 0.077 4.417 4.340 0.000 0.000 0.212 49 L C 2.986 179.898 176.870 0.070 0.000 1.071 49 L CA 2.031 56.920 54.840 0.082 0.000 0.751 49 L CB -1.074 41.051 42.059 0.110 0.000 0.889 49 L HN 0.328 nan 8.230 nan 0.000 0.432 50 A N -1.368 121.500 122.820 0.080 0.000 1.986 50 A HA -0.319 4.001 4.320 0.000 0.000 0.220 50 A C 2.204 179.819 177.584 0.051 0.000 1.171 50 A CA 1.867 53.944 52.037 0.067 0.000 0.640 50 A CB -0.742 18.309 19.000 0.085 0.000 0.811 50 A HN 0.591 nan 8.150 nan 0.000 0.451 51 Q N 0.109 119.938 119.800 0.049 0.000 2.364 51 Q HA -0.101 4.239 4.340 0.000 0.000 0.209 51 Q C 1.920 177.938 176.000 0.030 0.000 0.977 51 Q CA 1.483 57.308 55.803 0.037 0.000 0.885 51 Q CB -0.429 28.330 28.738 0.035 0.000 0.941 51 Q HN 0.712 nan 8.270 nan 0.000 0.464 52 R N -0.931 119.588 120.500 0.032 0.000 2.152 52 R HA -0.068 4.272 4.340 0.000 0.000 0.232 52 R C 1.995 178.307 176.300 0.021 0.000 1.117 52 R CA 1.472 57.587 56.100 0.025 0.000 0.981 52 R CB 0.012 30.328 30.300 0.025 0.000 0.870 52 R HN 0.424 nan 8.270 nan 0.000 0.451 53 S N -2.776 112.938 115.700 0.023 0.000 2.727 53 S HA 0.189 4.659 4.470 0.000 0.000 0.249 53 S C 1.421 176.033 174.600 0.020 0.000 1.079 53 S CA 0.310 58.522 58.200 0.019 0.000 0.912 53 S CB 1.078 64.289 63.200 0.018 0.000 0.861 53 S HN 0.353 nan 8.310 nan 0.000 0.484 54 G N 1.998 110.813 108.800 0.025 0.000 2.155 54 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 54 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 54 G C -0.080 174.835 174.900 0.025 0.000 0.983 54 G CA 0.863 45.978 45.100 0.025 0.000 0.676 54 G HN 0.989 nan 8.290 nan 0.000 0.528 55 K N -0.773 119.641 120.400 0.023 0.000 2.303 55 K HA 0.793 5.113 4.320 0.000 0.000 0.233 55 K C 0.697 177.311 176.600 0.023 0.000 1.046 55 K CA -0.479 55.820 56.287 0.020 0.000 0.895 55 K CB 0.285 32.791 32.500 0.010 0.000 1.220 55 K HN 0.393 nan 8.250 nan 0.000 0.470 56 S N 0.649 116.356 115.700 0.011 0.000 3.404 56 S HA -0.083 4.387 4.470 0.000 0.000 0.219 56 S C 0.458 175.045 174.600 -0.023 0.000 0.894 56 S CA 0.150 58.342 58.200 -0.013 0.000 1.461 56 S CB -1.139 62.038 63.200 -0.038 0.000 1.513 56 S HN 0.605 nan 8.310 nan 0.000 0.564 57 E N 1.859 122.063 120.200 0.007 0.000 2.333 57 E HA -0.117 4.234 4.350 0.000 0.000 0.198 57 E C 1.739 178.352 176.600 0.021 0.000 1.007 57 E CA 1.031 57.444 56.400 0.022 0.000 0.845 57 E CB -0.276 29.454 29.700 0.050 0.000 0.766 57 E HN 0.852 nan 8.360 nan 0.000 0.507 58 L N -0.140 121.058 121.223 -0.041 0.000 2.081 58 L HA -0.173 4.167 4.340 0.000 0.000 0.212 58 L C 1.671 178.478 176.870 -0.105 0.000 1.080 58 L CA 1.946 56.703 54.840 -0.137 0.000 0.754 58 L CB -0.629 41.162 42.059 -0.447 0.000 0.893 58 L HN 0.004 nan 8.230 nan 0.000 0.433 59 E N 0.317 120.460 120.200 -0.095 0.000 2.331 59 E HA -0.149 4.201 4.350 0.000 0.000 0.199 59 E C 1.995 178.593 176.600 -0.005 0.000 1.008 59 E CA 0.887 57.254 56.400 -0.056 0.000 0.843 59 E CB -0.145 29.522 29.700 -0.054 0.000 0.761 59 E HN 0.787 nan 8.360 nan 0.000 0.507 60 A N -0.177 122.657 122.820 0.022 0.000 2.252 60 A HA 0.076 4.396 4.320 0.000 0.000 0.213 60 A C 1.576 179.202 177.584 0.068 0.000 1.188 60 A CA -0.374 51.684 52.037 0.035 0.000 0.863 60 A CB -0.251 18.763 19.000 0.023 0.000 0.893 60 A HN 0.266 nan 8.150 nan 0.000 0.495 61 F N 1.330 121.235 119.950 -0.074 0.000 2.126 61 F HA -0.208 4.319 4.527 0.000 0.000 0.299 61 F C 2.266 178.025 175.800 -0.068 0.000 1.096 61 F CA 2.183 60.129 58.000 -0.090 0.000 1.255 61 F CB 0.174 39.087 39.000 -0.145 0.000 0.997 61 F HN 0.373 nan 8.300 nan 0.000 0.479 62 E N 0.420 120.745 120.200 0.208 0.000 2.007 62 E HA -0.179 4.171 4.350 0.000 0.000 0.194 62 E C 2.097 178.717 176.600 0.035 0.000 0.999 62 E CA 2.171 58.636 56.400 0.109 0.000 0.811 62 E CB -0.998 28.745 29.700 0.071 0.000 0.762 62 E HN 0.180 nan 8.360 nan 0.000 0.450 63 V N 1.235 121.163 119.914 0.023 0.000 2.357 63 V HA -0.390 3.730 4.120 0.000 0.000 0.257 63 V C 2.425 178.511 176.094 -0.013 0.000 1.082 63 V CA 2.362 64.664 62.300 0.005 0.000 1.078 63 V CB -1.222 30.604 31.823 0.004 0.000 0.663 63 V HN 0.520 nan 8.190 nan 0.000 0.455 64 A N -0.718 122.078 122.820 -0.040 0.000 1.872 64 A HA -0.103 4.217 4.320 0.000 0.000 0.214 64 A C 2.069 179.615 177.584 -0.064 0.000 1.187 64 A CA 1.713 53.710 52.037 -0.067 0.000 0.614 64 A CB -0.508 18.417 19.000 -0.124 0.000 0.826 64 A HN 0.459 nan 8.150 nan 0.000 0.442 65 L N 0.583 121.755 121.223 -0.084 0.000 2.362 65 L HA -0.077 4.263 4.340 0.000 0.000 0.219 65 L C 1.926 178.806 176.870 0.016 0.000 1.134 65 L CA 1.702 56.517 54.840 -0.041 0.000 0.807 65 L CB -0.725 41.301 42.059 -0.055 0.000 0.927 65 L HN 0.490 nan 8.230 nan 0.000 0.447 66 E N -0.237 119.972 120.200 0.015 0.000 2.130 66 E HA -0.226 4.125 4.350 0.000 0.000 0.196 66 E C 1.160 177.777 176.600 0.028 0.000 0.998 66 E CA 1.340 57.757 56.400 0.027 0.000 0.806 66 E CB -0.211 29.501 29.700 0.020 0.000 0.738 66 E HN 0.643 nan 8.360 nan 0.000 0.459 67 N N 0.012 118.719 118.700 0.012 0.000 2.398 67 N HA -0.030 4.710 4.740 0.000 0.000 0.188 67 N C 1.271 176.779 175.510 -0.003 0.000 1.122 67 N CA 0.436 53.487 53.050 0.002 0.000 0.866 67 N CB 0.966 39.444 38.487 -0.014 0.000 0.970 67 N HN 0.046 nan 8.380 nan 0.000 0.462 68 V N 0.259 120.192 119.914 0.032 0.000 3.473 68 V HA 0.061 4.181 4.120 0.000 0.000 0.253 68 V C 0.798 176.994 176.094 0.171 0.000 1.340 68 V CA -0.212 62.137 62.300 0.081 0.000 1.103 68 V CB 0.243 32.117 31.823 0.086 0.000 0.881 68 V HN 0.234 nan 8.190 nan 0.000 0.451 69 R N 3.393 123.972 120.500 0.132 0.000 2.484 69 R HA 0.198 4.538 4.340 0.000 0.000 0.293 69 R C -2.564 173.850 176.300 0.190 0.000 1.023 69 R CA -0.638 55.551 56.100 0.148 0.000 1.037 69 R CB -0.070 30.292 30.300 0.103 0.000 0.951 69 R HN 0.224 nan 8.270 nan 0.000 0.418 70 P HA 0.169 nan 4.420 nan 0.000 0.314 70 P C -0.409 177.087 177.300 0.327 0.000 1.306 70 P CA -0.592 62.734 63.100 0.377 0.000 0.782 70 P CB 1.581 33.597 31.700 0.527 0.000 1.337 71 T N -1.687 113.090 114.554 0.372 0.000 3.114 71 T HA 0.148 4.498 4.350 0.000 0.000 0.240 71 T C 0.624 175.402 174.700 0.129 0.000 0.983 71 T CA 0.370 62.560 62.100 0.150 0.000 1.151 71 T CB -0.561 68.324 68.868 0.029 0.000 0.974 71 T HN 0.251 nan 8.240 nan 0.000 0.442 72 V N 1.444 121.450 119.914 0.154 0.000 2.881 72 V HA 0.661 4.781 4.120 0.000 0.000 0.303 72 V C -0.281 175.922 176.094 0.181 0.000 1.070 72 V CA -0.813 61.563 62.300 0.127 0.000 1.074 72 V CB 1.237 33.114 31.823 0.089 0.000 1.012 72 V HN 0.530 nan 8.190 nan 0.000 0.482 73 E N 1.874 122.145 120.200 0.118 0.000 2.314 73 E HA 0.649 4.999 4.350 0.000 0.000 0.272 73 E C -1.470 175.179 176.600 0.082 0.000 0.884 73 E CA -0.968 55.499 56.400 0.112 0.000 0.753 73 E CB 2.545 32.282 29.700 0.062 0.000 1.213 73 E HN 0.891 nan 8.360 nan 0.000 0.432 74 V N 1.128 121.093 119.914 0.085 0.000 2.370 74 V HA 0.633 4.753 4.120 0.000 0.000 0.283 74 V C -0.575 175.551 176.094 0.053 0.000 1.023 74 V CA -0.861 61.476 62.300 0.062 0.000 0.857 74 V CB 0.996 32.853 31.823 0.057 0.000 0.985 74 V HN 0.520 nan 8.190 nan 0.000 0.443 75 K N 2.000 122.427 120.400 0.045 0.000 2.185 75 K HA 0.555 4.875 4.320 0.000 0.000 0.240 75 K C 0.353 176.978 176.600 0.042 0.000 0.983 75 K CA -0.618 55.692 56.287 0.038 0.000 0.873 75 K CB 1.563 34.083 32.500 0.032 0.000 1.118 75 K HN 0.715 nan 8.250 nan 0.000 0.441 76 S N 1.459 117.182 115.700 0.037 0.000 2.946 76 S HA -0.049 4.421 4.470 0.000 0.000 0.349 76 S C -0.604 174.024 174.600 0.047 0.000 1.189 76 S CA 0.415 58.639 58.200 0.039 0.000 1.285 76 S CB -0.463 62.756 63.200 0.032 0.000 1.010 76 S HN 0.310 nan 8.310 nan 0.000 0.538 77 R N 2.715 123.252 120.500 0.061 0.000 2.500 77 R HA 0.264 4.604 4.340 0.000 0.000 0.299 77 R C 0.521 176.883 176.300 0.103 0.000 1.038 77 R CA -0.504 55.645 56.100 0.082 0.000 0.903 77 R CB 1.155 31.512 30.300 0.095 0.000 1.177 77 R HN 0.692 nan 8.270 nan 0.000 0.455 78 R N 1.030 121.584 120.500 0.090 0.000 2.565 78 R HA 0.120 4.460 4.340 0.000 0.000 0.347 78 R C 0.316 176.656 176.300 0.066 0.000 1.010 78 R CA -0.110 56.042 56.100 0.086 0.000 1.126 78 R CB 0.249 30.584 30.300 0.058 0.000 1.331 78 R HN 0.250 nan 8.270 nan 0.000 0.552 79 V N 0.264 120.216 119.914 0.065 0.000 3.284 79 V HA 0.012 4.132 4.120 0.000 0.000 0.273 79 V C 1.293 177.342 176.094 -0.075 0.000 1.178 79 V CA 1.370 63.676 62.300 0.009 0.000 1.177 79 V CB -0.407 31.428 31.823 0.021 0.000 0.793 79 V HN 0.565 nan 8.190 nan 0.000 0.536 80 G N -0.824 107.907 108.800 -0.115 0.000 4.637 80 G HA2 0.483 4.443 3.960 0.000 0.000 0.294 80 G HA3 0.483 4.443 3.960 0.000 0.000 0.294 80 G C 0.978 175.821 174.900 -0.096 0.000 1.215 80 G CA 0.290 45.262 45.100 -0.215 0.000 0.943 80 G HN 0.780 nan 8.290 nan 0.000 0.572 81 G N -0.141 108.636 108.800 -0.038 0.000 2.184 81 G HA2 -0.043 3.917 3.960 0.000 0.000 0.264 81 G HA3 -0.043 3.917 3.960 0.000 0.000 0.264 81 G C 0.451 175.364 174.900 0.021 0.000 0.975 81 G CA 0.789 45.883 45.100 -0.009 0.000 0.642 81 G HN 2.002 nan 8.290 nan 0.000 0.536 82 S N -2.342 113.387 115.700 0.049 0.000 2.615 82 S HA 0.589 5.059 4.470 0.000 0.000 0.268 82 S C -0.503 174.179 174.600 0.137 0.000 1.146 82 S CA 0.171 58.423 58.200 0.086 0.000 0.818 82 S CB 0.867 64.125 63.200 0.098 0.000 1.111 82 S HN 1.021 nan 8.310 nan 0.000 0.465 83 T N 2.289 116.925 114.554 0.137 0.000 2.738 83 T HA 0.157 4.507 4.350 0.000 0.000 0.277 83 T C -0.996 173.858 174.700 0.258 0.000 0.981 83 T CA 0.793 62.985 62.100 0.154 0.000 1.211 83 T CB -0.980 67.950 68.868 0.103 0.000 0.932 83 T HN 0.567 nan 8.240 nan 0.000 0.522 84 Y N 3.164 123.528 120.300 0.106 0.000 2.609 84 Y HA 0.299 4.849 4.550 0.000 0.000 0.350 84 Y C -0.145 175.828 175.900 0.122 0.000 1.050 84 Y CA -0.793 57.389 58.100 0.138 0.000 1.290 84 Y CB 0.813 39.312 38.460 0.066 0.000 1.094 84 Y HN 0.564 nan 8.280 nan 0.000 0.583 85 Q N 4.190 123.987 119.800 -0.006 0.000 2.368 85 Q HA 0.531 4.872 4.340 0.000 0.000 0.263 85 Q C -0.498 175.466 176.000 -0.061 0.000 1.009 85 Q CA -0.847 54.949 55.803 -0.012 0.000 0.818 85 Q CB 2.039 30.791 28.738 0.022 0.000 1.239 85 Q HN 0.579 nan 8.270 nan 0.000 0.464 86 V N 3.603 123.463 119.914 -0.090 0.000 5.775 86 V HA -0.220 3.900 4.120 0.000 0.000 0.276 86 V C -2.030 174.073 176.094 0.015 0.000 0.650 86 V CA 0.259 62.545 62.300 -0.024 0.000 0.954 86 V CB -0.943 30.899 31.823 0.032 0.000 1.077 86 V HN 0.799 nan 8.190 nan 0.000 0.455 87 P HA 0.113 nan 4.420 nan 0.000 0.212 87 P C 0.906 178.224 177.300 0.030 0.000 1.179 87 P CA 1.183 64.299 63.100 0.027 0.000 0.898 87 P CB 0.230 31.942 31.700 0.020 0.000 0.775 88 V N 0.153 120.080 119.914 0.023 0.000 3.725 88 V HA -0.200 3.920 4.120 0.000 0.000 0.530 88 V C 0.338 176.446 176.094 0.024 0.000 0.682 88 V CA 0.349 62.662 62.300 0.022 0.000 2.090 88 V CB -0.505 31.333 31.823 0.025 0.000 2.494 88 V HN 0.485 nan 8.190 nan 0.000 0.517 89 E N 5.056 125.268 120.200 0.020 0.000 2.392 89 E HA 0.450 4.800 4.350 0.000 0.000 0.264 89 E C 0.151 176.768 176.600 0.028 0.000 1.024 89 E CA -0.191 56.225 56.400 0.026 0.000 0.903 89 E CB 1.377 31.090 29.700 0.021 0.000 0.963 89 E HN 1.393 nan 8.360 nan 0.000 0.432 90 V N 0.912 120.847 119.914 0.035 0.000 2.637 90 V HA 0.235 4.355 4.120 0.000 0.000 0.296 90 V C 0.256 176.363 176.094 0.021 0.000 1.046 90 V CA -0.867 61.447 62.300 0.023 0.000 1.066 90 V CB 0.586 32.419 31.823 0.016 0.000 0.968 90 V HN 0.563 nan 8.190 nan 0.000 0.483 91 R N 4.929 125.437 120.500 0.012 0.000 2.827 91 R HA 0.295 4.635 4.340 0.000 0.000 0.269 91 R C -1.415 174.895 176.300 0.016 0.000 1.048 91 R CA -1.431 54.676 56.100 0.013 0.000 1.173 91 R CB -0.552 29.753 30.300 0.008 0.000 1.070 91 R HN 0.528 nan 8.270 nan 0.000 0.498 92 P HA -0.236 nan 4.420 nan 0.000 0.218 92 P C 1.012 178.324 177.300 0.019 0.000 1.154 92 P CA 1.590 64.702 63.100 0.020 0.000 0.872 92 P CB -0.100 31.611 31.700 0.017 0.000 0.790 93 V N -3.005 116.917 119.914 0.014 0.000 2.667 93 V HA -0.051 4.069 4.120 0.000 0.000 0.252 93 V C 2.125 178.223 176.094 0.008 0.000 1.065 93 V CA 1.358 63.666 62.300 0.013 0.000 1.083 93 V CB -1.008 30.820 31.823 0.009 0.000 0.692 93 V HN -0.050 nan 8.190 nan 0.000 0.468 94 R N 0.137 120.637 120.500 -0.000 0.000 2.189 94 R HA 0.065 4.405 4.340 0.000 0.000 0.218 94 R C 2.296 178.583 176.300 -0.023 0.000 1.074 94 R CA 0.639 56.727 56.100 -0.019 0.000 0.991 94 R CB -0.737 29.549 30.300 -0.023 0.000 0.883 94 R HN 0.406 nan 8.270 nan 0.000 0.457 95 R N 1.324 121.828 120.500 0.008 0.000 2.168 95 R HA -0.151 4.189 4.340 0.000 0.000 0.242 95 R C 1.666 177.984 176.300 0.030 0.000 1.123 95 R CA 1.953 58.072 56.100 0.031 0.000 0.928 95 R CB -0.719 29.609 30.300 0.047 0.000 0.873 95 R HN 0.372 nan 8.270 nan 0.000 0.434 96 N N -1.074 117.650 118.700 0.040 0.000 2.415 96 N HA 0.091 4.831 4.740 0.000 0.000 0.174 96 N C 1.493 177.033 175.510 0.050 0.000 1.048 96 N CA 0.794 53.884 53.050 0.066 0.000 0.895 96 N CB -0.010 38.538 38.487 0.103 0.000 1.036 96 N HN 0.208 nan 8.380 nan 0.000 0.449 97 A N 2.024 124.854 122.820 0.018 0.000 1.948 97 A HA -0.106 4.214 4.320 0.000 0.000 0.220 97 A C 2.280 179.801 177.584 -0.105 0.000 1.177 97 A CA 1.001 53.028 52.037 -0.017 0.000 0.636 97 A CB -0.777 18.210 19.000 -0.021 0.000 0.815 97 A HN 0.199 nan 8.150 nan 0.000 0.449 98 L N -1.090 120.027 121.223 -0.176 0.000 2.056 98 L HA -0.154 4.186 4.340 0.000 0.000 0.207 98 L C 3.031 179.638 176.870 -0.439 0.000 1.078 98 L CA 1.033 55.633 54.840 -0.400 0.000 0.749 98 L CB -0.377 41.399 42.059 -0.471 0.000 0.901 98 L HN 0.451 nan 8.230 nan 0.000 0.433 99 A N -0.287 122.441 122.820 -0.155 0.000 1.933 99 A HA -0.268 4.052 4.320 0.000 0.000 0.218 99 A C 2.204 179.814 177.584 0.043 0.000 1.175 99 A CA 1.809 53.876 52.037 0.049 0.000 0.628 99 A CB -0.466 18.608 19.000 0.122 0.000 0.814 99 A HN 0.413 nan 8.150 nan 0.000 0.444 100 M N -0.629 118.970 119.600 -0.002 0.000 2.082 100 M HA -0.235 4.246 4.480 0.000 0.000 0.258 100 M C 2.295 178.515 176.300 -0.133 0.000 1.069 100 M CA 1.723 56.969 55.300 -0.089 0.000 1.102 100 M CB -0.505 32.054 32.600 -0.068 0.000 1.336 100 M HN 0.269 nan 8.290 nan 0.000 0.404 101 R N -0.228 120.177 120.500 -0.158 0.000 2.091 101 R HA -0.151 4.189 4.340 0.000 0.000 0.238 101 R C 1.908 178.189 176.300 -0.031 0.000 1.136 101 R CA 1.408 57.412 56.100 -0.160 0.000 0.959 101 R CB -1.028 29.093 30.300 -0.298 0.000 0.856 101 R HN 0.544 nan 8.270 nan 0.000 0.437 102 W N 0.949 122.216 121.300 -0.055 0.000 2.418 102 W HA 0.106 4.766 4.660 0.000 0.000 0.292 102 W C 2.217 178.697 176.519 -0.065 0.000 1.213 102 W CA -0.212 57.100 57.345 -0.054 0.000 1.283 102 W CB -0.797 28.634 29.460 -0.049 0.000 1.119 102 W HN 0.002 nan 8.180 nan 0.000 0.542 103 I N -0.168 120.474 120.570 0.120 0.000 2.113 103 I HA -0.306 3.864 4.170 0.000 0.000 0.238 103 I C 2.317 178.406 176.117 -0.048 0.000 1.070 103 I CA 1.264 62.571 61.300 0.011 0.000 1.332 103 I CB -1.222 36.758 38.000 -0.035 0.000 1.044 103 I HN -0.325 nan 8.210 nan 0.000 0.402 104 V N 1.717 121.564 119.914 -0.112 0.000 2.278 104 V HA -0.337 3.783 4.120 0.000 0.000 0.251 104 V C 2.485 178.560 176.094 -0.031 0.000 1.062 104 V CA 2.555 64.796 62.300 -0.098 0.000 1.038 104 V CB -1.097 30.650 31.823 -0.126 0.000 0.646 104 V HN 0.656 nan 8.190 nan 0.000 0.447 105 E N 0.769 120.976 120.200 0.011 0.000 2.347 105 E HA -0.058 4.292 4.350 0.000 0.000 0.196 105 E C 1.958 178.575 176.600 0.029 0.000 1.008 105 E CA 1.125 57.544 56.400 0.032 0.000 0.852 105 E CB -0.210 29.534 29.700 0.073 0.000 0.783 105 E HN 0.546 nan 8.360 nan 0.000 0.505 106 A N 1.873 124.708 122.820 0.026 0.000 1.850 106 A HA 0.237 4.557 4.320 0.000 0.000 0.212 106 A C 2.576 180.161 177.584 0.002 0.000 1.208 106 A CA 1.177 53.221 52.037 0.010 0.000 0.609 106 A CB -0.948 18.058 19.000 0.010 0.000 0.860 106 A HN 0.374 nan 8.150 nan 0.000 0.448 107 A N -0.043 122.775 122.820 -0.005 0.000 1.940 107 A HA -0.304 4.016 4.320 0.000 0.000 0.221 107 A C 2.187 179.768 177.584 -0.004 0.000 1.190 107 A CA 2.209 54.242 52.037 -0.007 0.000 0.647 107 A CB -0.659 18.326 19.000 -0.025 0.000 0.821 107 A HN 0.540 nan 8.150 nan 0.000 0.457 108 R N -1.325 119.171 120.500 -0.008 0.000 2.153 108 R HA -0.195 4.146 4.340 0.000 0.000 0.252 108 R C 1.082 177.381 176.300 -0.001 0.000 1.158 108 R CA 1.963 58.060 56.100 -0.005 0.000 0.975 108 R CB -0.005 30.291 30.300 -0.006 0.000 0.871 108 R HN 0.339 nan 8.270 nan 0.000 0.450 109 K N -1.588 118.812 120.400 0.000 0.000 2.521 109 K HA 0.108 4.428 4.320 0.000 0.000 0.213 109 K C 1.111 177.711 176.600 0.001 0.000 1.223 109 K CA -0.113 56.175 56.287 0.001 0.000 1.013 109 K CB 0.443 32.943 32.500 0.000 0.000 1.017 109 K HN 0.059 nan 8.250 nan 0.000 0.591 110 R N 0.941 121.442 120.500 0.002 0.000 2.371 110 R HA -0.154 4.187 4.340 0.000 0.000 0.226 110 R C 0.775 177.077 176.300 0.003 0.000 1.132 110 R CA 1.258 57.358 56.100 0.001 0.000 1.027 110 R CB -0.204 30.098 30.300 0.003 0.000 0.848 110 R HN 0.436 nan 8.270 nan 0.000 0.479 111 G N 0.420 109.222 108.800 0.004 0.000 2.176 111 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 111 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 111 G C -0.352 174.552 174.900 0.007 0.000 0.979 111 G CA 0.500 45.602 45.100 0.005 0.000 0.641 111 G HN 0.493 nan 8.290 nan 0.000 0.530 112 D N -0.336 120.071 120.400 0.011 0.000 2.387 112 D HA 0.535 5.175 4.640 0.000 0.000 0.251 112 D C 1.446 177.755 176.300 0.015 0.000 1.141 112 D CA -0.380 53.628 54.000 0.014 0.000 0.987 112 D CB 0.556 41.367 40.800 0.018 0.000 1.116 112 D HN 0.094 nan 8.370 nan 0.000 0.491 113 K N -0.234 120.175 120.400 0.016 0.000 2.362 113 K HA -0.067 4.254 4.320 0.000 0.000 0.202 113 K C 0.386 176.996 176.600 0.017 0.000 1.045 113 K CA 0.870 57.166 56.287 0.015 0.000 0.936 113 K CB -0.220 32.289 32.500 0.015 0.000 0.747 113 K HN 0.494 nan 8.250 nan 0.000 0.467 114 S N -2.204 113.509 115.700 0.021 0.000 2.694 114 S HA 0.133 4.603 4.470 0.000 0.000 0.273 114 S C 0.525 175.142 174.600 0.029 0.000 1.180 114 S CA -0.965 57.248 58.200 0.022 0.000 0.864 114 S CB 0.562 63.775 63.200 0.022 0.000 1.198 114 S HN -0.127 nan 8.310 nan 0.000 0.499 115 M N 1.140 120.759 119.600 0.031 0.000 2.080 115 M HA -0.046 4.434 4.480 0.000 0.000 0.260 115 M C 2.151 178.486 176.300 0.058 0.000 1.068 115 M CA 2.817 58.140 55.300 0.038 0.000 1.109 115 M CB -1.769 30.853 32.600 0.036 0.000 1.342 115 M HN 0.975 nan 8.290 nan 0.000 0.405 116 A N 0.476 123.336 122.820 0.066 0.000 1.883 116 A HA -0.164 4.156 4.320 0.000 0.000 0.217 116 A C 2.068 179.702 177.584 0.084 0.000 1.186 116 A CA 1.555 53.645 52.037 0.090 0.000 0.624 116 A CB -0.990 18.058 19.000 0.081 0.000 0.822 116 A HN 0.615 nan 8.150 nan 0.000 0.444 117 L N -1.314 119.945 121.223 0.061 0.000 2.465 117 L HA -0.071 4.270 4.340 0.000 0.000 0.224 117 L C 2.648 179.547 176.870 0.049 0.000 1.145 117 L CA 0.549 55.421 54.840 0.052 0.000 0.834 117 L CB -0.467 41.614 42.059 0.038 0.000 0.944 117 L HN 0.357 nan 8.230 nan 0.000 0.451 118 R N -0.103 120.426 120.500 0.048 0.000 2.066 118 R HA -0.097 4.243 4.340 0.000 0.000 0.232 118 R C 2.133 178.468 176.300 0.058 0.000 1.131 118 R CA 1.033 57.158 56.100 0.042 0.000 0.955 118 R CB -0.167 30.152 30.300 0.031 0.000 0.851 118 R HN 0.194 nan 8.270 nan 0.000 0.432 119 L N 0.144 121.421 121.223 0.090 0.000 2.095 119 L HA 0.031 4.371 4.340 0.000 0.000 0.204 119 L C 2.513 179.472 176.870 0.147 0.000 1.080 119 L CA 1.453 56.380 54.840 0.144 0.000 0.759 119 L CB -1.392 40.803 42.059 0.228 0.000 0.914 119 L HN 0.197 nan 8.230 nan 0.000 0.439 120 A N 0.731 123.627 122.820 0.127 0.000 1.859 120 A HA -0.259 4.061 4.320 0.000 0.000 0.217 120 A C 2.083 179.705 177.584 0.063 0.000 1.198 120 A CA 2.170 54.266 52.037 0.098 0.000 0.629 120 A CB -0.656 18.398 19.000 0.091 0.000 0.830 120 A HN 0.429 nan 8.150 nan 0.000 0.446 121 N N -0.432 118.299 118.700 0.051 0.000 2.084 121 N HA -0.142 4.598 4.740 0.000 0.000 0.190 121 N C 1.695 177.220 175.510 0.025 0.000 1.030 121 N CA 1.586 54.656 53.050 0.033 0.000 0.849 121 N CB -0.478 38.025 38.487 0.026 0.000 1.012 121 N HN 0.601 nan 8.380 nan 0.000 0.423 122 E N 0.511 120.730 120.200 0.031 0.000 2.153 122 E HA -0.071 4.279 4.350 0.000 0.000 0.194 122 E C 1.618 178.226 176.600 0.013 0.000 0.988 122 E CA 0.584 56.997 56.400 0.022 0.000 0.811 122 E CB -0.301 29.416 29.700 0.029 0.000 0.746 122 E HN 0.238 nan 8.360 nan 0.000 0.466 123 L N -0.397 120.836 121.223 0.017 0.000 2.418 123 L HA 0.116 4.457 4.340 0.000 0.000 0.218 123 L C 2.197 179.048 176.870 -0.031 0.000 1.125 123 L CA 0.912 55.730 54.840 -0.037 0.000 0.835 123 L CB -0.477 41.527 42.059 -0.092 0.000 0.953 123 L HN 0.078 nan 8.230 nan 0.000 0.454 124 S N -0.519 115.180 115.700 -0.002 0.000 2.343 124 S HA -0.198 4.273 4.470 0.000 0.000 0.219 124 S C 1.651 176.246 174.600 -0.008 0.000 1.033 124 S CA 1.618 59.818 58.200 -0.000 0.000 1.014 124 S CB -0.249 62.958 63.200 0.011 0.000 0.915 124 S HN 0.512 nan 8.310 nan 0.000 0.435 125 D N 1.602 121.998 120.400 -0.007 0.000 2.133 125 D HA -0.151 4.489 4.640 0.000 0.000 0.192 125 D C 2.178 178.466 176.300 -0.021 0.000 1.001 125 D CA 1.459 55.451 54.000 -0.013 0.000 0.844 125 D CB -0.785 40.008 40.800 -0.011 0.000 0.944 125 D HN 0.476 nan 8.370 nan 0.000 0.447 126 A N 1.356 124.161 122.820 -0.025 0.000 1.873 126 A HA -0.184 4.136 4.320 0.000 0.000 0.218 126 A C 2.417 179.982 177.584 -0.032 0.000 1.193 126 A CA 3.054 55.071 52.037 -0.032 0.000 0.629 126 A CB -1.016 17.958 19.000 -0.043 0.000 0.826 126 A HN 0.277 nan 8.150 nan 0.000 0.447 127 A N -0.305 122.495 122.820 -0.033 0.000 1.892 127 A HA -0.231 4.089 4.320 0.000 0.000 0.218 127 A C 1.812 179.386 177.584 -0.016 0.000 1.188 127 A CA 1.816 53.838 52.037 -0.024 0.000 0.631 127 A CB -0.591 18.398 19.000 -0.019 0.000 0.822 127 A HN 0.678 nan 8.150 nan 0.000 0.447 128 E N -0.807 119.384 120.200 -0.015 0.000 2.476 128 E HA 0.011 4.361 4.350 0.000 0.000 0.191 128 E C -0.006 176.584 176.600 -0.016 0.000 1.064 128 E CA 0.085 56.478 56.400 -0.013 0.000 0.866 128 E CB -0.084 29.610 29.700 -0.010 0.000 0.952 128 E HN 0.592 nan 8.360 nan 0.000 0.492 129 N N 0.551 119.239 118.700 -0.020 0.000 2.900 129 N HA -0.279 4.461 4.740 0.000 0.000 0.240 129 N C 1.110 176.600 175.510 -0.033 0.000 0.953 129 N CA 1.522 54.556 53.050 -0.026 0.000 0.950 129 N CB -0.843 37.631 38.487 -0.022 0.000 1.102 129 N HN 0.257 nan 8.380 nan 0.000 0.593 130 K N 1.813 122.196 120.400 -0.028 0.000 2.362 130 K HA 0.002 4.322 4.320 0.000 0.000 0.200 130 K C 1.099 177.679 176.600 -0.035 0.000 1.046 130 K CA 0.987 57.257 56.287 -0.029 0.000 0.952 130 K CB -0.245 32.242 32.500 -0.021 0.000 0.753 130 K HN 0.253 nan 8.250 nan 0.000 0.466 131 G N 0.447 109.226 108.800 -0.035 0.000 2.414 131 G HA2 -0.062 3.899 3.960 0.000 0.000 0.236 131 G HA3 -0.062 3.899 3.960 0.000 0.000 0.236 131 G C 0.527 175.397 174.900 -0.050 0.000 1.293 131 G CA -0.105 44.974 45.100 -0.035 0.000 0.869 131 G HN 0.263 nan 8.290 nan 0.000 0.556 132 T N 2.314 116.843 114.554 -0.041 0.000 2.737 132 T HA -0.203 4.147 4.350 0.000 0.000 0.269 132 T C 2.755 177.409 174.700 -0.077 0.000 1.040 132 T CA 1.783 63.850 62.100 -0.055 0.000 1.142 132 T CB -0.217 68.631 68.868 -0.033 0.000 0.861 132 T HN 0.694 nan 8.240 nan 0.000 0.456 133 A N 1.033 123.829 122.820 -0.040 0.000 1.930 133 A HA 0.019 4.339 4.320 0.000 0.000 0.217 133 A C 2.604 180.131 177.584 -0.096 0.000 1.175 133 A CA 1.105 53.133 52.037 -0.014 0.000 0.627 133 A CB -0.923 18.117 19.000 0.067 0.000 0.815 133 A HN 0.372 nan 8.150 nan 0.000 0.443 134 V N 0.286 120.143 119.914 -0.094 0.000 2.343 134 V HA -0.270 3.851 4.120 0.000 0.000 0.247 134 V C 2.516 178.481 176.094 -0.215 0.000 1.051 134 V CA 2.393 64.613 62.300 -0.134 0.000 1.036 134 V CB -0.632 31.139 31.823 -0.087 0.000 0.654 134 V HN 0.670 nan 8.190 nan 0.000 0.451 135 K N 0.297 120.578 120.400 -0.197 0.000 2.031 135 K HA -0.164 4.156 4.320 0.000 0.000 0.205 135 K C 2.261 178.665 176.600 -0.327 0.000 1.049 135 K CA 1.302 57.462 56.287 -0.212 0.000 0.939 135 K CB -0.098 32.317 32.500 -0.142 0.000 0.717 135 K HN 0.397 nan 8.250 nan 0.000 0.438 136 K N 0.552 120.704 120.400 -0.414 0.000 2.074 136 K HA -0.205 4.115 4.320 0.000 0.000 0.209 136 K C 2.359 178.212 176.600 -1.245 0.000 1.048 136 K CA 1.337 57.192 56.287 -0.720 0.000 0.926 136 K CB -0.199 31.878 32.500 -0.705 0.000 0.713 136 K HN 0.131 nan 8.250 nan 0.000 0.444 137 R N 1.616 121.389 120.500 -1.212 0.000 2.064 137 R HA -0.149 4.191 4.340 0.000 0.000 0.228 137 R C 1.823 177.639 176.300 -0.807 0.000 1.144 137 R CA 1.628 56.978 56.100 -1.249 0.000 0.932 137 R CB -0.244 29.687 30.300 -0.615 0.000 0.833 137 R HN 0.148 nan 8.270 nan 0.000 0.429 138 E N 1.122 120.995 120.200 -0.545 0.000 2.147 138 E HA -0.211 4.139 4.350 0.000 0.000 0.199 138 E C 1.664 178.137 176.600 -0.211 0.000 1.005 138 E CA 1.553 57.764 56.400 -0.314 0.000 0.810 138 E CB -0.343 29.235 29.700 -0.204 0.000 0.736 138 E HN 0.467 nan 8.360 nan 0.000 0.460 139 D N 0.259 120.506 120.400 -0.255 0.000 2.123 139 D HA -0.119 4.522 4.640 0.000 0.000 0.196 139 D C 2.069 178.300 176.300 -0.115 0.000 0.992 139 D CA 0.882 54.779 54.000 -0.172 0.000 0.833 139 D CB -0.243 40.446 40.800 -0.185 0.000 0.954 139 D HN 0.095 nan 8.370 nan 0.000 0.455 140 V N 0.619 120.443 119.914 -0.150 0.000 2.970 140 V HA -0.155 3.965 4.120 0.000 0.000 0.260 140 V C 1.944 178.143 176.094 0.174 0.000 1.100 140 V CA 1.192 63.506 62.300 0.023 0.000 1.122 140 V CB -0.761 31.135 31.823 0.121 0.000 0.721 140 V HN 0.357 nan 8.190 nan 0.000 0.483 141 H N 0.030 119.064 119.070 -0.059 0.000 2.436 141 H HA 0.039 4.595 4.556 0.000 0.000 0.294 141 H C 2.497 177.801 175.328 -0.039 0.000 1.048 141 H CA 0.840 56.867 56.048 -0.034 0.000 1.353 141 H CB 0.259 30.000 29.762 -0.035 0.000 1.414 141 H HN 0.318 nan 8.280 nan 0.000 0.536 142 R N 0.019 120.559 120.500 0.068 0.000 2.148 142 R HA -0.063 4.277 4.340 0.000 0.000 0.223 142 R C 2.183 178.479 176.300 -0.006 0.000 1.088 142 R CA 0.842 56.948 56.100 0.010 0.000 0.985 142 R CB 0.147 30.434 30.300 -0.021 0.000 0.880 142 R HN 0.331 nan 8.270 nan 0.000 0.451 143 M N -0.550 119.051 119.600 0.001 0.000 2.299 143 M HA 0.062 4.542 4.480 0.000 0.000 0.238 143 M C 2.057 178.353 176.300 -0.006 0.000 1.174 143 M CA 1.465 56.757 55.300 -0.013 0.000 1.191 143 M CB -0.121 32.475 32.600 -0.008 0.000 1.207 143 M HN 0.124 nan 8.290 nan 0.000 0.462 144 A N 0.162 122.997 122.820 0.026 0.000 1.841 144 A HA -0.197 4.123 4.320 0.000 0.000 0.214 144 A C 1.830 179.413 177.584 -0.001 0.000 1.195 144 A CA 2.090 54.141 52.037 0.024 0.000 0.611 144 A CB -1.095 17.943 19.000 0.063 0.000 0.835 144 A HN 0.702 nan 8.150 nan 0.000 0.443 145 E N 0.439 120.627 120.200 -0.021 0.000 2.209 145 E HA -0.100 4.250 4.350 0.000 0.000 0.196 145 E C 1.776 178.343 176.600 -0.054 0.000 0.993 145 E CA 1.536 57.881 56.400 -0.092 0.000 0.819 145 E CB -0.386 29.158 29.700 -0.260 0.000 0.745 145 E HN 0.485 nan 8.360 nan 0.000 0.477 146 A N 0.700 123.502 122.820 -0.030 0.000 1.872 146 A HA -0.109 4.211 4.320 0.000 0.000 0.214 146 A C 1.921 179.502 177.584 -0.004 0.000 1.187 146 A CA 1.273 53.299 52.037 -0.019 0.000 0.614 146 A CB -0.527 18.459 19.000 -0.024 0.000 0.826 146 A HN 0.279 nan 8.150 nan 0.000 0.442 147 N N 0.091 118.785 118.700 -0.009 0.000 2.635 147 N HA -0.139 4.601 4.740 0.000 0.000 0.191 147 N C 1.366 176.921 175.510 0.075 0.000 1.155 147 N CA 0.918 53.991 53.050 0.038 0.000 0.927 147 N CB -0.244 38.238 38.487 -0.009 0.000 0.976 147 N HN 0.629 nan 8.380 nan 0.000 0.448 148 K N 1.122 121.537 120.400 0.026 0.000 2.362 148 K HA -0.098 4.222 4.320 0.000 0.000 0.202 148 K C 1.287 177.902 176.600 0.025 0.000 1.045 148 K CA 1.117 57.412 56.287 0.013 0.000 0.936 148 K CB 0.079 32.574 32.500 -0.008 0.000 0.747 148 K HN 0.096 nan 8.250 nan 0.000 0.467 149 A N -0.552 122.299 122.820 0.052 0.000 2.387 149 A HA 0.132 4.452 4.320 0.000 0.000 0.234 149 A C 1.167 178.821 177.584 0.115 0.000 1.253 149 A CA -0.359 51.714 52.037 0.060 0.000 0.894 149 A CB -0.137 18.890 19.000 0.046 0.000 0.963 149 A HN 0.487 nan 8.150 nan 0.000 0.508 150 F N -0.499 119.414 119.950 -0.063 0.000 2.711 150 F HA 0.604 5.131 4.527 0.000 0.000 0.296 150 F C 1.216 176.942 175.800 -0.124 0.000 1.096 150 F CA 0.202 58.157 58.000 -0.076 0.000 1.280 150 F CB -0.200 38.743 39.000 -0.096 0.000 1.060 150 F HN 0.167 nan 8.300 nan 0.000 0.608 151 A N 0.000 122.652 122.820 -0.281 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 51.863 52.037 -0.290 0.000 0.836 151 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486