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 1mn4_1_A DATA FIRST_RESID 63 DATA SEQUENCE FKVGPPFELV RDYCPVVESH TGRTLDLRII PRIDRGFDHI DEEWVGYKRS DATA SEQUENCE YFTLVSTFET ANCDLDTFLK SSFDLLVEDS SVEGRLRVQY FAIKIKAKND DATA SEQUENCE DDDTEINLVQ HTXXXXXXXX XXPSVCPLVP SPLPKHQIIR EASNVRNITK DATA SEQUENCE MKKYDSTFYL HRDHVNYEEY GVDSLLFSYP EDSIQKVARY ERVQFASSIS DATA SEQUENCE VKKPSQQNKH FSLHVILGAV VDPDXXXXXX XGIPYDELAL KNGSKGMFVY DATA SEQUENCE LQEMKTPPLI IRG 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 63 F HA 0.000 nan 4.527 nan 0.000 0.279 63 F C 0.000 175.951 175.800 0.252 0.000 0.967 63 F CA 0.000 58.143 58.000 0.239 0.000 1.383 63 F CB 0.000 39.181 39.000 0.301 0.000 1.145 64 K N -0.267 120.386 120.400 0.421 0.000 2.660 64 K HA 0.652 4.981 4.320 0.016 0.000 0.285 64 K C -2.007 174.677 176.600 0.140 0.000 0.997 64 K CA -1.139 55.274 56.287 0.210 0.000 0.861 64 K CB 1.781 34.400 32.500 0.198 0.000 1.469 64 K HN 0.314 nan 8.250 nan 0.000 0.395 65 V N 1.826 121.778 119.914 0.063 0.000 2.557 65 V HA 0.196 4.326 4.120 0.016 0.000 0.301 65 V C 0.879 177.056 176.094 0.139 0.000 1.026 65 V CA 1.252 63.589 62.300 0.060 0.000 1.137 65 V CB 0.349 32.219 31.823 0.079 0.000 0.917 65 V HN 0.844 nan 8.190 nan 0.000 0.484 66 G N 6.051 114.844 108.800 -0.013 0.000 2.887 66 G HA2 0.631 4.600 3.960 0.016 0.000 0.277 66 G HA3 0.631 4.600 3.960 0.016 0.000 0.277 66 G C -2.926 171.387 174.900 -0.979 0.000 1.346 66 G CA -1.669 43.271 45.100 -0.267 0.000 1.058 66 G HN 0.561 nan 8.290 nan 0.000 0.535 67 P HA 0.150 nan 4.420 nan 0.000 0.261 67 P C -2.187 174.405 177.300 -1.180 0.000 1.183 67 P CA -0.448 61.450 63.100 -2.004 0.000 0.761 67 P CB 0.527 31.154 31.700 -1.788 0.000 0.785 68 P HA 0.187 nan 4.420 nan 0.000 0.276 68 P C -0.925 176.017 177.300 -0.597 0.000 1.244 68 P CA -0.025 62.788 63.100 -0.478 0.000 0.801 68 P CB 0.656 32.215 31.700 -0.235 0.000 1.006 69 F N 0.466 120.299 119.950 -0.194 0.000 2.422 69 F HA 0.357 4.893 4.527 0.014 0.000 0.333 69 F C 1.151 176.880 175.800 -0.120 0.000 1.095 69 F CA -0.149 57.751 58.000 -0.167 0.000 1.038 69 F CB 1.583 40.502 39.000 -0.135 0.000 1.156 69 F HN 0.364 nan 8.300 nan 0.000 0.483 70 E N 1.983 122.214 120.200 0.053 0.000 2.343 70 E HA 0.532 4.891 4.350 0.016 0.000 0.270 70 E C -1.648 174.967 176.600 0.024 0.000 0.895 70 E CA -1.285 55.123 56.400 0.014 0.000 0.767 70 E CB 2.363 32.043 29.700 -0.034 0.000 1.248 70 E HN 0.458 nan 8.360 nan 0.000 0.440 71 L N 2.855 124.085 121.223 0.012 0.000 2.462 71 L HA 0.058 4.407 4.340 0.016 0.000 0.272 71 L C 0.124 176.994 176.870 -0.000 0.000 1.166 71 L CA 0.393 55.238 54.840 0.008 0.000 0.880 71 L CB 1.304 43.361 42.059 -0.003 0.000 1.142 71 L HN 0.717 nan 8.230 nan 0.000 0.473 72 V N 4.033 123.954 119.914 0.013 0.000 2.581 72 V HA 0.338 4.468 4.120 0.016 0.000 0.240 72 V C 0.656 176.736 176.094 -0.023 0.000 1.054 72 V CA 0.594 62.907 62.300 0.021 0.000 1.076 72 V CB -0.133 31.744 31.823 0.090 0.000 0.748 72 V HN 0.909 nan 8.190 nan 0.000 0.474 73 R N -0.682 119.780 120.500 -0.063 0.000 2.753 73 R HA 0.301 4.651 4.340 0.016 0.000 0.272 73 R C -2.355 173.769 176.300 -0.294 0.000 1.034 73 R CA -0.428 55.533 56.100 -0.231 0.000 0.869 73 R CB 1.048 31.097 30.300 -0.419 0.000 1.264 73 R HN 0.099 nan 8.270 nan 0.000 0.481 74 D N 2.040 122.257 120.400 -0.305 0.000 2.192 74 D HA 0.314 4.963 4.640 0.016 0.000 0.246 74 D C -0.254 175.870 176.300 -0.294 0.000 1.042 74 D CA 0.046 53.942 54.000 -0.173 0.000 0.847 74 D CB 1.184 41.941 40.800 -0.070 0.000 1.186 74 D HN 0.347 nan 8.370 nan 0.000 0.461 75 Y N 0.115 120.440 120.300 0.041 0.000 2.812 75 Y HA 0.191 4.751 4.550 0.016 0.000 0.212 75 Y C 1.134 177.049 175.900 0.024 0.000 0.996 75 Y CA -0.335 57.791 58.100 0.042 0.000 1.504 75 Y CB -0.179 38.324 38.460 0.072 0.000 1.086 75 Y HN 0.277 nan 8.280 nan 0.000 0.537 76 C N 3.264 122.699 119.300 0.224 0.000 2.637 76 C HA 0.271 4.740 4.460 0.016 0.000 0.418 76 C C -2.154 172.886 174.990 0.084 0.000 1.319 76 C CA -1.059 58.023 59.018 0.106 0.000 1.949 76 C CB -0.564 27.210 27.740 0.057 0.000 2.639 76 C HN 0.227 nan 8.230 nan 0.000 0.594 77 P HA 0.393 nan 4.420 nan 0.000 0.278 77 P C -0.966 176.382 177.300 0.081 0.000 1.238 77 P CA -0.161 62.980 63.100 0.068 0.000 0.794 77 P CB 0.579 32.312 31.700 0.056 0.000 0.955 78 V N 3.460 123.438 119.914 0.107 0.000 2.459 78 V HA 0.440 4.569 4.120 0.016 0.000 0.295 78 V C 0.007 176.224 176.094 0.205 0.000 1.029 78 V CA -0.559 61.833 62.300 0.154 0.000 0.874 78 V CB 2.043 33.978 31.823 0.187 0.000 0.985 78 V HN 0.233 nan 8.190 nan 0.000 0.438 79 V N 2.859 122.918 119.914 0.242 0.000 2.735 79 V HA 0.426 4.556 4.120 0.016 0.000 0.310 79 V C -0.054 176.222 176.094 0.303 0.000 1.061 79 V CA -0.759 61.690 62.300 0.249 0.000 0.913 79 V CB 2.152 34.052 31.823 0.128 0.000 1.005 79 V HN 0.865 nan 8.190 nan 0.000 0.428 80 E N 1.746 122.105 120.200 0.265 0.000 2.344 80 E HA 0.154 4.514 4.350 0.016 0.000 0.270 80 E C 0.882 177.426 176.600 -0.093 0.000 1.021 80 E CA 0.134 56.510 56.400 -0.041 0.000 0.887 80 E CB 1.518 31.191 29.700 -0.046 0.000 0.997 80 E HN 0.713 nan 8.360 nan 0.000 0.429 81 S N 3.928 119.485 115.700 -0.238 0.000 2.419 81 S HA -0.135 4.345 4.470 0.016 0.000 0.233 81 S C 1.323 175.739 174.600 -0.307 0.000 1.016 81 S CA 0.765 58.795 58.200 -0.284 0.000 0.974 81 S CB -0.092 62.862 63.200 -0.411 0.000 0.786 81 S HN 0.533 nan 8.310 nan 0.000 0.492 82 H N 0.710 119.729 119.070 -0.085 0.000 2.370 82 H HA 0.075 4.640 4.556 0.016 0.000 0.304 82 H C 2.555 177.862 175.328 -0.034 0.000 1.055 82 H CA 1.873 57.885 56.048 -0.059 0.000 1.373 82 H CB -0.611 29.106 29.762 -0.074 0.000 1.423 82 H HN 0.559 nan 8.280 nan 0.000 0.533 83 T N -2.903 111.708 114.554 0.095 0.000 3.044 83 T HA 0.243 4.602 4.350 0.016 0.000 0.250 83 T C 1.740 176.471 174.700 0.051 0.000 1.081 83 T CA 0.689 62.828 62.100 0.066 0.000 1.040 83 T CB 0.174 69.082 68.868 0.067 0.000 0.962 83 T HN 0.488 nan 8.240 nan 0.000 0.506 84 G N 2.031 110.856 108.800 0.042 0.000 2.175 84 G HA2 -0.334 3.635 3.960 0.016 0.000 0.265 84 G HA3 -0.334 3.635 3.960 0.016 0.000 0.265 84 G C 0.155 175.097 174.900 0.071 0.000 0.979 84 G CA 0.263 45.389 45.100 0.045 0.000 0.663 84 G HN 0.829 nan 8.290 nan 0.000 0.533 85 R N 0.961 121.516 120.500 0.092 0.000 2.401 85 R HA 0.348 4.697 4.340 0.016 0.000 0.299 85 R C -0.132 176.262 176.300 0.157 0.000 1.064 85 R CA 0.235 56.404 56.100 0.115 0.000 1.000 85 R CB 0.136 30.512 30.300 0.127 0.000 0.973 85 R HN 0.119 nan 8.270 nan 0.000 0.438 86 T N 5.535 120.166 114.554 0.128 0.000 2.851 86 T HA 0.104 4.463 4.350 0.016 0.000 0.298 86 T C -0.176 174.613 174.700 0.148 0.000 0.977 86 T CA -0.356 61.825 62.100 0.135 0.000 1.126 86 T CB 0.582 69.504 68.868 0.091 0.000 0.916 86 T HN 0.368 nan 8.240 nan 0.000 0.529 87 L N 4.916 126.239 121.223 0.167 0.000 2.315 87 L HA 0.260 4.610 4.340 0.016 0.000 0.283 87 L C -0.170 176.737 176.870 0.063 0.000 1.089 87 L CA -0.095 54.819 54.840 0.122 0.000 0.833 87 L CB 0.318 42.407 42.059 0.049 0.000 1.170 87 L HN 0.511 nan 8.230 nan 0.000 0.442 88 D N 6.536 126.964 120.400 0.047 0.000 2.295 88 D HA 0.336 4.985 4.640 0.016 0.000 0.248 88 D C -0.390 175.914 176.300 0.006 0.000 1.154 88 D CA 0.113 54.128 54.000 0.026 0.000 0.857 88 D CB 1.306 42.118 40.800 0.021 0.000 1.117 88 D HN 0.411 nan 8.370 nan 0.000 0.468 89 L N 2.061 123.289 121.223 0.009 0.000 2.333 89 L HA 0.606 4.955 4.340 0.016 0.000 0.269 89 L C 0.242 177.124 176.870 0.021 0.000 1.010 89 L CA -0.887 53.963 54.840 0.016 0.000 0.818 89 L CB 2.180 44.239 42.059 -0.000 0.000 1.306 89 L HN 0.136 nan 8.230 nan 0.000 0.430 90 R N 2.486 123.011 120.500 0.042 0.000 2.549 90 R HA 0.457 4.806 4.340 0.016 0.000 0.291 90 R C -1.399 174.930 176.300 0.047 0.000 1.164 90 R CA -0.455 55.660 56.100 0.025 0.000 0.973 90 R CB 1.090 31.389 30.300 -0.001 0.000 1.210 90 R HN 0.586 nan 8.270 nan 0.000 0.422 91 I N 5.519 126.106 120.570 0.028 0.000 2.648 91 I HA 0.131 4.310 4.170 0.016 0.000 0.284 91 I C 0.370 176.471 176.117 -0.027 0.000 1.153 91 I CA 0.105 61.416 61.300 0.018 0.000 1.426 91 I CB 0.840 38.818 38.000 -0.036 0.000 1.381 91 I HN 0.542 nan 8.210 nan 0.000 0.571 92 I N 7.931 128.479 120.570 -0.038 0.000 2.668 92 I HA 0.279 4.459 4.170 0.016 0.000 0.276 92 I C -2.411 173.638 176.117 -0.112 0.000 1.139 92 I CA -1.542 59.717 61.300 -0.067 0.000 1.133 92 I CB 0.830 38.797 38.000 -0.055 0.000 1.327 92 I HN 0.318 nan 8.210 nan 0.000 0.520 93 P HA 0.524 nan 4.420 nan 0.000 0.287 93 P C -1.035 176.126 177.300 -0.231 0.000 1.279 93 P CA -0.780 62.079 63.100 -0.401 0.000 0.867 93 P CB 2.416 33.529 31.700 -0.978 0.000 1.127 94 R N 1.486 121.955 120.500 -0.052 0.000 2.579 94 R HA 0.505 4.854 4.340 0.016 0.000 0.260 94 R C -1.282 175.193 176.300 0.291 0.000 1.103 94 R CA -0.662 55.562 56.100 0.207 0.000 0.942 94 R CB 1.419 31.796 30.300 0.129 0.000 1.251 94 R HN 0.401 nan 8.270 nan 0.000 0.450 95 I N 3.632 124.394 120.570 0.321 0.000 2.336 95 I HA 0.188 4.368 4.170 0.016 0.000 0.292 95 I C 0.009 176.298 176.117 0.287 0.000 0.991 95 I CA -0.401 61.076 61.300 0.295 0.000 1.227 95 I CB 1.751 39.836 38.000 0.141 0.000 1.366 95 I HN 0.620 nan 8.210 nan 0.000 0.466 96 D N 5.518 126.154 120.400 0.393 0.000 2.360 96 D HA 0.093 4.743 4.640 0.016 0.000 0.210 96 D C 0.337 176.991 176.300 0.591 0.000 1.047 96 D CA 0.431 54.747 54.000 0.527 0.000 0.854 96 D CB 0.410 41.528 40.800 0.531 0.000 0.936 96 D HN 0.570 nan 8.370 nan 0.000 0.514 97 R N -3.015 117.750 120.500 0.443 0.000 2.828 97 R HA 0.453 4.803 4.340 0.016 0.000 0.280 97 R C 0.074 176.512 176.300 0.229 0.000 1.020 97 R CA -0.186 56.084 56.100 0.282 0.000 0.855 97 R CB 0.373 30.724 30.300 0.085 0.000 1.278 97 R HN -0.101 nan 8.270 nan 0.000 0.495 98 G N -0.168 108.662 108.800 0.051 0.000 2.231 98 G HA2 -0.100 3.869 3.960 0.016 0.000 0.206 98 G HA3 -0.100 3.869 3.960 0.016 0.000 0.206 98 G C -0.727 173.981 174.900 -0.321 0.000 0.996 98 G CA 0.064 45.078 45.100 -0.144 0.000 0.645 98 G HN 0.363 nan 8.290 nan 0.000 0.498 99 F N 1.614 121.679 119.950 0.193 0.000 2.551 99 F HA 0.643 5.179 4.527 0.014 0.000 0.316 99 F C -0.534 175.480 175.800 0.356 0.000 1.089 99 F CA -1.072 57.086 58.000 0.262 0.000 0.915 99 F CB 1.970 41.097 39.000 0.211 0.000 1.186 99 F HN -0.149 nan 8.300 nan 0.000 0.456 100 D N 0.015 120.722 120.400 0.513 0.000 2.252 100 D HA 0.137 4.786 4.640 0.016 0.000 0.245 100 D C -1.030 175.414 176.300 0.240 0.000 1.009 100 D CA -0.366 53.847 54.000 0.355 0.000 0.870 100 D CB 1.791 42.754 40.800 0.272 0.000 1.251 100 D HN 0.663 nan 8.370 nan 0.000 0.460 101 H N 2.003 120.973 119.070 -0.167 0.000 2.685 101 H HA 0.386 4.952 4.556 0.016 0.000 0.286 101 H C -0.457 174.668 175.328 -0.339 0.000 1.102 101 H CA -0.505 55.154 56.048 -0.649 0.000 1.254 101 H CB 0.268 29.416 29.762 -1.024 0.000 1.397 101 H HN 0.224 nan 8.280 nan 0.000 0.473 102 I N 4.828 125.303 120.570 -0.158 0.000 2.339 102 I HA 0.024 4.204 4.170 0.016 0.000 0.290 102 I C -0.424 175.564 176.117 -0.215 0.000 0.994 102 I CA -0.926 60.281 61.300 -0.154 0.000 1.191 102 I CB 1.253 39.224 38.000 -0.049 0.000 1.343 102 I HN 0.826 nan 8.210 nan 0.000 0.458 103 D N 4.347 124.595 120.400 -0.254 0.000 3.061 103 D HA -0.249 4.401 4.640 0.016 0.000 0.203 103 D C 0.081 176.246 176.300 -0.226 0.000 1.245 103 D CA 0.578 54.442 54.000 -0.226 0.000 0.812 103 D CB -0.801 39.923 40.800 -0.126 0.000 0.857 103 D HN 0.669 nan 8.370 nan 0.000 0.387 104 E N -1.080 118.903 120.200 -0.361 0.000 2.440 104 E HA -0.265 4.094 4.350 0.016 0.000 0.246 104 E C -0.578 175.988 176.600 -0.057 0.000 1.165 104 E CA 1.637 57.924 56.400 -0.189 0.000 0.726 104 E CB -0.932 28.712 29.700 -0.093 0.000 1.271 104 E HN 0.858 nan 8.360 nan 0.000 0.397 105 E N -1.015 119.135 120.200 -0.084 0.000 2.321 105 E HA 0.253 4.612 4.350 0.016 0.000 0.281 105 E C -0.839 175.723 176.600 -0.062 0.000 0.910 105 E CA -0.706 55.684 56.400 -0.017 0.000 0.770 105 E CB 0.920 30.631 29.700 0.018 0.000 1.225 105 E HN 0.085 nan 8.360 nan 0.000 0.417 106 W N 2.381 123.743 121.300 0.103 0.000 2.335 106 W HA 0.384 5.053 4.660 0.015 0.000 0.306 106 W C -0.330 176.251 176.519 0.102 0.000 1.216 106 W CA -0.415 56.963 57.345 0.055 0.000 1.237 106 W CB 1.018 30.397 29.460 -0.135 0.000 1.243 106 W HN 0.126 nan 8.180 nan 0.000 0.493 107 V N 4.111 124.233 119.914 0.348 0.000 2.448 107 V HA 0.821 4.951 4.120 0.016 0.000 0.295 107 V C 0.436 176.536 176.094 0.010 0.000 1.025 107 V CA -0.769 61.596 62.300 0.110 0.000 0.859 107 V CB 1.024 32.805 31.823 -0.069 0.000 0.988 107 V HN 0.681 nan 8.190 nan 0.000 0.431 108 G N 2.638 111.319 108.800 -0.199 0.000 2.735 108 G HA2 0.771 4.741 3.960 0.016 0.000 0.301 108 G HA3 0.771 4.741 3.960 0.016 0.000 0.301 108 G C -1.954 172.495 174.900 -0.752 0.000 1.279 108 G CA -0.562 44.258 45.100 -0.466 0.000 1.019 108 G HN 0.468 nan 8.290 nan 0.000 0.497 109 Y N -0.986 119.253 120.300 -0.102 0.000 2.524 109 Y HA 0.418 4.977 4.550 0.015 0.000 0.347 109 Y C 1.291 177.196 175.900 0.009 0.000 1.005 109 Y CA -0.997 57.077 58.100 -0.042 0.000 1.025 109 Y CB 2.578 41.010 38.460 -0.047 0.000 1.275 109 Y HN 0.481 nan 8.280 nan 0.000 0.460 110 K N 0.704 121.193 120.400 0.148 0.000 2.002 110 K HA -0.119 4.210 4.320 0.016 0.000 0.209 110 K C 1.428 178.116 176.600 0.147 0.000 1.048 110 K CA 1.633 57.997 56.287 0.129 0.000 0.930 110 K CB -0.040 32.507 32.500 0.079 0.000 0.714 110 K HN 0.642 nan 8.250 nan 0.000 0.438 111 R N 0.494 121.069 120.500 0.125 0.000 2.316 111 R HA 0.038 4.387 4.340 0.016 0.000 0.202 111 R C 1.304 177.665 176.300 0.102 0.000 1.029 111 R CA -0.002 56.157 56.100 0.099 0.000 1.018 111 R CB 0.132 30.470 30.300 0.063 0.000 0.888 111 R HN 0.024 nan 8.270 nan 0.000 0.471 112 S N -0.325 115.442 115.700 0.112 0.000 2.694 112 S HA 0.375 4.854 4.470 0.016 0.000 0.278 112 S C -0.714 173.964 174.600 0.131 0.000 1.152 112 S CA -0.826 57.409 58.200 0.058 0.000 1.010 112 S CB 0.560 63.754 63.200 -0.010 0.000 1.104 112 S HN 0.215 nan 8.310 nan 0.000 0.547 113 Y N -0.616 119.679 120.300 -0.009 0.000 2.644 113 Y HA 0.790 5.348 4.550 0.014 0.000 0.338 113 Y C -1.048 174.870 175.900 0.029 0.000 1.119 113 Y CA -1.777 56.296 58.100 -0.045 0.000 1.060 113 Y CB 0.627 38.991 38.460 -0.160 0.000 1.294 113 Y HN 0.642 nan 8.280 nan 0.000 0.472 114 F N -1.343 118.685 119.950 0.129 0.000 2.603 114 F HA 0.901 5.436 4.527 0.013 0.000 0.317 114 F C -1.268 174.701 175.800 0.282 0.000 1.066 114 F CA -1.262 56.803 58.000 0.108 0.000 0.941 114 F CB 1.964 41.053 39.000 0.149 0.000 1.291 114 F HN 0.520 nan 8.300 nan 0.000 0.472 115 T N 3.826 118.706 114.554 0.543 0.000 2.786 115 T HA 0.589 4.949 4.350 0.016 0.000 0.283 115 T C -1.245 173.777 174.700 0.537 0.000 0.992 115 T CA -0.427 61.949 62.100 0.460 0.000 0.954 115 T CB 1.194 70.338 68.868 0.462 0.000 0.934 115 T HN 0.815 nan 8.240 nan 0.000 0.440 116 L N 4.968 126.488 121.223 0.495 0.000 2.385 116 L HA 0.860 5.209 4.340 0.016 0.000 0.273 116 L C -0.817 176.274 176.870 0.369 0.000 0.990 116 L CA -0.892 54.215 54.840 0.444 0.000 0.821 116 L CB 1.275 43.628 42.059 0.489 0.000 1.279 116 L HN 0.547 nan 8.230 nan 0.000 0.412 117 V N 1.080 121.145 119.914 0.252 0.000 3.001 117 V HA 0.941 5.071 4.120 0.016 0.000 0.314 117 V C -0.609 175.543 176.094 0.096 0.000 1.099 117 V CA -0.435 61.972 62.300 0.179 0.000 0.989 117 V CB 1.761 33.658 31.823 0.125 0.000 1.040 117 V HN 0.829 nan 8.190 nan 0.000 0.434 118 S N 0.987 116.730 115.700 0.071 0.000 2.552 118 S HA 0.849 5.329 4.470 0.016 0.000 0.272 118 S C -0.521 174.093 174.600 0.025 0.000 1.150 118 S CA 0.224 58.432 58.200 0.014 0.000 0.849 118 S CB 1.940 65.141 63.200 0.001 0.000 1.113 118 S HN 1.953 nan 8.310 nan 0.000 0.458 119 T N 0.323 114.882 114.554 0.008 0.000 2.669 119 T HA 0.909 5.268 4.350 0.016 0.000 0.283 119 T C -0.956 173.816 174.700 0.119 0.000 1.019 119 T CA -0.738 61.372 62.100 0.016 0.000 1.039 119 T CB 1.110 69.903 68.868 -0.125 0.000 1.374 119 T HN 1.307 nan 8.240 nan 0.000 0.523 120 F N -1.492 118.378 119.950 -0.133 0.000 2.654 120 F HA 0.882 5.419 4.527 0.016 0.000 0.308 120 F C -1.211 174.466 175.800 -0.204 0.000 1.108 120 F CA -1.025 56.886 58.000 -0.149 0.000 0.957 120 F CB 1.527 40.448 39.000 -0.132 0.000 1.309 120 F HN 0.712 nan 8.300 nan 0.000 0.446 121 E N 0.454 120.575 120.200 -0.132 0.000 2.336 121 E HA 0.541 4.900 4.350 0.016 0.000 0.267 121 E C -1.337 175.145 176.600 -0.197 0.000 0.906 121 E CA -1.354 54.875 56.400 -0.286 0.000 0.781 121 E CB 2.567 32.154 29.700 -0.188 0.000 1.261 121 E HN 0.732 nan 8.360 nan 0.000 0.436 122 T N -1.299 113.088 114.554 -0.277 0.000 2.864 122 T HA 0.600 4.959 4.350 0.016 0.000 0.310 122 T C -0.042 174.590 174.700 -0.113 0.000 1.040 122 T CA -0.933 61.056 62.100 -0.186 0.000 0.977 122 T CB 1.034 69.734 68.868 -0.280 0.000 0.976 122 T HN 0.521 nan 8.240 nan 0.000 0.459 123 A N 3.891 126.675 122.820 -0.059 0.000 2.566 123 A HA 0.289 4.619 4.320 0.016 0.000 0.245 123 A C 1.213 178.789 177.584 -0.014 0.000 1.056 123 A CA -0.165 51.851 52.037 -0.035 0.000 0.757 123 A CB -0.629 18.362 19.000 -0.016 0.000 0.979 123 A HN 0.983 nan 8.150 nan 0.000 0.508 124 N N -0.953 117.736 118.700 -0.018 0.000 2.693 124 N HA -0.190 4.560 4.740 0.016 0.000 0.249 124 N C -0.378 175.144 175.510 0.020 0.000 1.119 124 N CA 1.382 54.432 53.050 0.001 0.000 0.717 124 N CB -1.753 36.742 38.487 0.014 0.000 1.071 124 N HN 0.879 nan 8.380 nan 0.000 0.555 125 C N 2.109 121.415 119.300 0.009 0.000 2.356 125 C HA 0.232 4.702 4.460 0.016 0.000 0.324 125 C C -0.082 174.917 174.990 0.016 0.000 1.167 125 C CA -1.178 57.874 59.018 0.056 0.000 1.420 125 C CB 0.019 27.831 27.740 0.120 0.000 2.036 125 C HN 0.384 nan 8.230 nan 0.000 0.435 126 D N 3.952 124.374 120.400 0.036 0.000 2.382 126 D HA -0.038 4.611 4.640 0.016 0.000 0.240 126 D C 1.136 177.468 176.300 0.052 0.000 1.146 126 D CA -0.504 53.503 54.000 0.012 0.000 0.897 126 D CB 0.865 41.677 40.800 0.020 0.000 1.197 126 D HN 0.472 nan 8.370 nan 0.000 0.432 127 L N 1.677 122.901 121.223 0.002 0.000 2.013 127 L HA -0.224 4.125 4.340 0.016 0.000 0.212 127 L C 1.909 178.889 176.870 0.184 0.000 1.073 127 L CA 2.338 57.208 54.840 0.049 0.000 0.753 127 L CB -1.064 40.980 42.059 -0.025 0.000 0.890 127 L HN 0.696 nan 8.230 nan 0.000 0.432 128 D N -1.797 118.678 120.400 0.126 0.000 2.106 128 D HA -0.223 4.426 4.640 0.016 0.000 0.191 128 D C 1.919 178.297 176.300 0.130 0.000 0.997 128 D CA 2.117 56.194 54.000 0.129 0.000 0.834 128 D CB -0.108 40.732 40.800 0.066 0.000 0.956 128 D HN 0.407 nan 8.370 nan 0.000 0.448 129 T N -0.588 114.041 114.554 0.124 0.000 2.746 129 T HA -0.142 4.217 4.350 0.016 0.000 0.267 129 T C 1.595 176.429 174.700 0.222 0.000 1.039 129 T CA 1.097 63.269 62.100 0.120 0.000 1.142 129 T CB -0.631 68.306 68.868 0.114 0.000 0.866 129 T HN 0.239 nan 8.240 nan 0.000 0.444 130 F N 1.980 122.026 119.950 0.160 0.000 2.069 130 F HA -0.086 4.450 4.527 0.015 0.000 0.298 130 F C 1.909 177.916 175.800 0.346 0.000 1.113 130 F CA 1.299 59.474 58.000 0.291 0.000 1.214 130 F CB -0.539 38.569 39.000 0.180 0.000 0.978 130 F HN 0.034 nan 8.300 nan 0.000 0.474 131 L N -0.025 121.425 121.223 0.377 0.000 2.191 131 L HA -0.213 4.136 4.340 0.016 0.000 0.212 131 L C 2.164 179.229 176.870 0.325 0.000 1.103 131 L CA 1.456 56.486 54.840 0.316 0.000 0.769 131 L CB -0.650 41.653 42.059 0.407 0.000 0.908 131 L HN 0.136 nan 8.230 nan 0.000 0.438 132 K N -0.819 119.696 120.400 0.192 0.000 2.361 132 K HA 0.078 4.407 4.320 0.016 0.000 0.196 132 K C 0.920 177.534 176.600 0.023 0.000 1.039 132 K CA -0.065 56.256 56.287 0.056 0.000 1.001 132 K CB 0.273 32.670 32.500 -0.171 0.000 0.795 132 K HN 0.178 nan 8.250 nan 0.000 0.495 133 S N 0.251 115.934 115.700 -0.028 0.000 2.661 133 S HA 0.261 4.741 4.470 0.016 0.000 0.265 133 S C 0.018 174.449 174.600 -0.282 0.000 1.225 133 S CA -0.674 57.404 58.200 -0.202 0.000 0.986 133 S CB 1.457 64.376 63.200 -0.468 0.000 1.008 133 S HN -0.052 nan 8.310 nan 0.000 0.565 134 S N 0.292 115.707 115.700 -0.475 0.000 2.538 134 S HA 0.680 5.160 4.470 0.016 0.000 0.288 134 S C -1.380 172.834 174.600 -0.642 0.000 1.108 134 S CA -0.528 57.452 58.200 -0.367 0.000 0.971 134 S CB 0.499 63.565 63.200 -0.224 0.000 1.041 134 S HN 0.474 nan 8.310 nan 0.000 0.483 135 F N 1.261 121.211 119.950 0.000 0.000 2.532 135 F HA 0.503 5.039 4.527 0.016 0.000 0.321 135 F C 0.047 175.827 175.800 -0.033 0.000 1.089 135 F CA -0.820 57.193 58.000 0.022 0.000 0.926 135 F CB 1.669 40.750 39.000 0.135 0.000 1.168 135 F HN 0.344 nan 8.300 nan 0.000 0.459 136 D N 2.717 123.214 120.400 0.161 0.000 2.350 136 D HA 0.430 5.080 4.640 0.016 0.000 0.245 136 D C -0.673 175.666 176.300 0.065 0.000 1.036 136 D CA -0.336 53.697 54.000 0.056 0.000 0.848 136 D CB 2.813 43.618 40.800 0.009 0.000 1.307 136 D HN 0.327 nan 8.370 nan 0.000 0.469 137 L N 1.491 122.717 121.223 0.004 0.000 2.334 137 L HA 0.381 4.730 4.340 0.016 0.000 0.277 137 L C -0.328 176.541 176.870 -0.002 0.000 1.075 137 L CA -0.670 54.167 54.840 -0.004 0.000 0.804 137 L CB 0.843 42.867 42.059 -0.059 0.000 1.174 137 L HN 0.152 nan 8.230 nan 0.000 0.438 138 L N 5.282 126.513 121.223 0.013 0.000 2.301 138 L HA 0.374 4.723 4.340 0.016 0.000 0.278 138 L C 0.054 176.927 176.870 0.005 0.000 1.022 138 L CA -0.750 54.096 54.840 0.010 0.000 0.854 138 L CB 1.203 43.277 42.059 0.024 0.000 1.226 138 L HN 0.361 nan 8.230 nan 0.000 0.429 139 V N -0.143 119.766 119.914 -0.009 0.000 3.170 139 V HA 0.630 4.759 4.120 0.016 0.000 0.309 139 V C -0.213 175.879 176.094 -0.002 0.000 1.071 139 V CA -0.393 61.902 62.300 -0.009 0.000 1.063 139 V CB 1.929 33.735 31.823 -0.028 0.000 1.123 139 V HN 0.872 nan 8.190 nan 0.000 0.464 140 E N -0.760 119.442 120.200 0.002 0.000 2.445 140 E HA 0.284 4.643 4.350 0.016 0.000 0.279 140 E C -0.847 175.755 176.600 0.003 0.000 1.018 140 E CA -0.173 56.229 56.400 0.003 0.000 0.816 140 E CB 1.983 31.688 29.700 0.009 0.000 1.356 140 E HN 0.997 nan 8.360 nan 0.000 0.462 141 D N 0.083 120.485 120.400 0.002 0.000 4.259 141 D HA -0.329 4.321 4.640 0.016 0.000 0.150 141 D C 1.074 177.375 176.300 0.000 0.000 0.731 141 D CA 1.879 55.881 54.000 0.002 0.000 1.138 141 D CB -1.391 39.413 40.800 0.005 0.000 0.540 141 D HN 0.416 nan 8.370 nan 0.000 0.507 142 S N -0.041 115.660 115.700 0.002 0.000 2.363 142 S HA -0.175 4.305 4.470 0.016 0.000 0.218 142 S C 2.120 176.718 174.600 -0.003 0.000 1.035 142 S CA 3.145 61.345 58.200 0.001 0.000 1.043 142 S CB -0.399 62.803 63.200 0.004 0.000 0.986 142 S HN 0.430 nan 8.310 nan 0.000 0.423 143 S N 0.633 116.330 115.700 -0.005 0.000 2.359 143 S HA -0.108 4.371 4.470 0.016 0.000 0.224 143 S C 1.466 176.055 174.600 -0.017 0.000 1.035 143 S CA 1.101 59.293 58.200 -0.014 0.000 1.018 143 S CB -0.932 62.255 63.200 -0.020 0.000 0.876 143 S HN 0.805 nan 8.310 nan 0.000 0.448 144 V N 1.553 121.460 119.914 -0.013 0.000 2.724 144 V HA -0.376 3.753 4.120 0.016 0.000 0.137 144 V C 1.376 177.459 176.094 -0.018 0.000 0.474 144 V CA 1.707 64.000 62.300 -0.012 0.000 1.226 144 V CB -1.422 30.396 31.823 -0.008 0.000 1.428 144 V HN 0.572 nan 8.190 nan 0.000 1.010 145 E N -0.398 119.786 120.200 -0.026 0.000 2.171 145 E HA 0.102 4.462 4.350 0.016 0.000 0.197 145 E C 1.614 178.197 176.600 -0.028 0.000 0.997 145 E CA 1.039 57.420 56.400 -0.032 0.000 0.810 145 E CB -0.109 29.562 29.700 -0.047 0.000 0.738 145 E HN 1.127 nan 8.360 nan 0.000 0.467 146 G N 1.041 109.826 108.800 -0.025 0.000 2.893 146 G HA2 -0.222 3.747 3.960 0.016 0.000 0.222 146 G HA3 -0.222 3.747 3.960 0.016 0.000 0.222 146 G C -0.821 174.064 174.900 -0.024 0.000 1.345 146 G CA -0.222 44.865 45.100 -0.021 0.000 1.129 146 G HN 0.219 nan 8.290 nan 0.000 0.560 147 R N 0.652 121.136 120.500 -0.028 0.000 2.494 147 R HA 0.744 5.093 4.340 0.016 0.000 0.305 147 R C -0.861 175.412 176.300 -0.044 0.000 0.959 147 R CA -0.857 55.225 56.100 -0.030 0.000 0.864 147 R CB 1.686 31.972 30.300 -0.023 0.000 1.159 147 R HN 0.517 nan 8.270 nan 0.000 0.446 148 L N 2.813 124.003 121.223 -0.054 0.000 2.313 148 L HA 0.494 4.843 4.340 0.016 0.000 0.283 148 L C 0.132 176.957 176.870 -0.075 0.000 1.013 148 L CA -1.307 53.487 54.840 -0.076 0.000 0.816 148 L CB 1.539 43.536 42.059 -0.104 0.000 1.236 148 L HN 0.534 nan 8.230 nan 0.000 0.419 149 R N 2.478 122.934 120.500 -0.073 0.000 2.401 149 R HA 0.264 4.613 4.340 0.016 0.000 0.299 149 R C -0.998 175.238 176.300 -0.106 0.000 1.064 149 R CA -0.162 55.897 56.100 -0.068 0.000 1.000 149 R CB 0.600 30.867 30.300 -0.054 0.000 0.973 149 R HN 0.402 nan 8.270 nan 0.000 0.438 150 V N 6.342 126.188 119.914 -0.112 0.000 2.488 150 V HA 0.056 4.185 4.120 0.016 0.000 0.277 150 V C 0.964 176.949 176.094 -0.182 0.000 1.046 150 V CA -0.213 61.944 62.300 -0.238 0.000 0.986 150 V CB 1.494 33.102 31.823 -0.359 0.000 0.989 150 V HN 0.803 nan 8.190 nan 0.000 0.475 151 Q N 3.822 123.475 119.800 -0.246 0.000 2.250 151 Q HA 0.138 4.487 4.340 0.016 0.000 0.200 151 Q C -0.115 175.868 176.000 -0.027 0.000 0.941 151 Q CA 1.008 56.763 55.803 -0.079 0.000 0.872 151 Q CB 0.396 29.111 28.738 -0.039 0.000 0.965 151 Q HN 0.916 nan 8.270 nan 0.000 0.480 152 Y N -4.187 115.868 120.300 -0.409 0.000 2.810 152 Y HA 0.490 5.049 4.550 0.015 0.000 0.355 152 Y C -1.451 174.164 175.900 -0.475 0.000 1.211 152 Y CA -2.045 55.700 58.100 -0.592 0.000 1.112 152 Y CB 0.014 37.687 38.460 -1.311 0.000 1.383 152 Y HN -0.239 nan 8.280 nan 0.000 0.458 153 F N 1.428 121.449 119.950 0.119 0.000 2.432 153 F HA 0.948 5.484 4.527 0.015 0.000 0.329 153 F C 0.441 176.380 175.800 0.230 0.000 1.076 153 F CA -0.205 57.844 58.000 0.082 0.000 1.018 153 F CB 2.047 41.074 39.000 0.045 0.000 1.201 153 F HN 0.895 nan 8.300 nan 0.000 0.489 154 A N 2.052 125.082 122.820 0.350 0.000 2.602 154 A HA 0.858 5.187 4.320 0.016 0.000 0.290 154 A C -1.548 176.242 177.584 0.342 0.000 1.114 154 A CA -0.612 51.653 52.037 0.379 0.000 0.683 154 A CB 1.343 20.583 19.000 0.399 0.000 1.281 154 A HN 0.669 nan 8.150 nan 0.000 0.416 155 I N 0.325 121.046 120.570 0.250 0.000 2.785 155 I HA 0.561 4.740 4.170 0.016 0.000 0.302 155 I C -0.449 175.731 176.117 0.105 0.000 1.069 155 I CA -0.709 60.711 61.300 0.201 0.000 1.045 155 I CB 2.550 40.658 38.000 0.179 0.000 1.236 155 I HN 0.873 nan 8.210 nan 0.000 0.429 156 K N 5.484 125.897 120.400 0.022 0.000 2.532 156 K HA 0.687 5.016 4.320 0.016 0.000 0.265 156 K C -1.538 174.983 176.600 -0.132 0.000 0.948 156 K CA -0.820 55.405 56.287 -0.103 0.000 0.842 156 K CB 2.705 35.013 32.500 -0.321 0.000 1.392 156 K HN 0.634 nan 8.250 nan 0.000 0.436 157 I N -1.625 118.803 120.570 -0.237 0.000 2.693 157 I HA 0.630 4.809 4.170 0.016 0.000 0.303 157 I C -1.228 174.832 176.117 -0.096 0.000 1.025 157 I CA -0.930 60.255 61.300 -0.192 0.000 1.086 157 I CB 2.189 39.975 38.000 -0.357 0.000 1.268 157 I HN 0.654 nan 8.210 nan 0.000 0.440 158 K N 2.875 123.281 120.400 0.010 0.000 2.533 158 K HA 0.807 5.136 4.320 0.016 0.000 0.272 158 K C -1.492 175.183 176.600 0.125 0.000 0.985 158 K CA -0.955 55.354 56.287 0.038 0.000 0.876 158 K CB 2.553 35.058 32.500 0.009 0.000 1.452 158 K HN 0.848 nan 8.250 nan 0.000 0.439 159 A N 1.760 124.665 122.820 0.142 0.000 2.365 159 A HA 0.712 5.042 4.320 0.016 0.000 0.318 159 A C -1.129 176.591 177.584 0.227 0.000 1.091 159 A CA -0.604 51.595 52.037 0.270 0.000 0.763 159 A CB 1.035 20.263 19.000 0.380 0.000 1.248 159 A HN 0.620 nan 8.150 nan 0.000 0.442 160 K N 0.819 121.384 120.400 0.274 0.000 2.480 160 K HA 0.314 4.643 4.320 0.016 0.000 0.258 160 K C -1.055 175.720 176.600 0.291 0.000 0.990 160 K CA -1.038 55.366 56.287 0.194 0.000 0.857 160 K CB 1.843 34.339 32.500 -0.007 0.000 1.384 160 K HN 0.692 nan 8.250 nan 0.000 0.446 161 N N 1.923 120.726 118.700 0.172 0.000 2.402 161 N HA -0.026 4.724 4.740 0.016 0.000 0.252 161 N C -0.170 175.342 175.510 0.003 0.000 1.118 161 N CA 0.387 53.443 53.050 0.010 0.000 0.945 161 N CB 0.983 39.454 38.487 -0.027 0.000 1.147 161 N HN 0.595 nan 8.380 nan 0.000 0.495 162 D N 2.462 122.862 120.400 -0.001 0.000 2.411 162 D HA -0.108 4.541 4.640 0.016 0.000 0.226 162 D C 0.396 176.695 176.300 -0.002 0.000 0.988 162 D CA 1.116 55.141 54.000 0.040 0.000 0.938 162 D CB 0.521 41.353 40.800 0.053 0.000 0.883 162 D HN 0.493 nan 8.370 nan 0.000 0.525 163 D N -0.498 119.883 120.400 -0.033 0.000 2.735 163 D HA -0.053 4.597 4.640 0.016 0.000 0.267 163 D C 1.141 177.431 176.300 -0.017 0.000 1.081 163 D CA 0.759 54.741 54.000 -0.030 0.000 0.980 163 D CB -0.212 40.564 40.800 -0.040 0.000 1.129 163 D HN 0.378 nan 8.370 nan 0.000 0.459 164 D N -0.062 120.326 120.400 -0.018 0.000 2.340 164 D HA -0.003 4.646 4.640 0.016 0.000 0.217 164 D C 0.043 176.347 176.300 0.007 0.000 1.081 164 D CA -0.004 53.993 54.000 -0.005 0.000 0.842 164 D CB 0.037 40.833 40.800 -0.007 0.000 0.934 164 D HN -0.044 nan 8.370 nan 0.000 0.511 165 D N -0.865 119.543 120.400 0.014 0.000 2.911 165 D HA -0.175 4.475 4.640 0.016 0.000 0.227 165 D C -0.815 175.495 176.300 0.018 0.000 1.164 165 D CA 1.129 55.141 54.000 0.021 0.000 0.782 165 D CB -1.387 39.427 40.800 0.023 0.000 1.094 165 D HN 0.231 nan 8.370 nan 0.000 0.425 166 T N 0.842 115.414 114.554 0.029 0.000 2.907 166 T HA 0.153 4.512 4.350 0.016 0.000 0.298 166 T C 0.235 174.975 174.700 0.067 0.000 1.017 166 T CA -0.363 61.762 62.100 0.041 0.000 1.118 166 T CB 1.445 70.340 68.868 0.046 0.000 0.948 166 T HN 0.171 nan 8.240 nan 0.000 0.531 167 E N 2.625 122.859 120.200 0.057 0.000 2.316 167 E HA 0.188 4.548 4.350 0.016 0.000 0.275 167 E C -0.517 176.153 176.600 0.115 0.000 1.029 167 E CA -0.567 55.876 56.400 0.072 0.000 0.871 167 E CB 0.386 30.110 29.700 0.040 0.000 1.022 167 E HN 0.330 nan 8.360 nan 0.000 0.418 168 I N 4.394 125.065 120.570 0.168 0.000 2.336 168 I HA 0.181 4.360 4.170 0.016 0.000 0.292 168 I C 0.240 176.456 176.117 0.164 0.000 0.991 168 I CA -0.735 60.686 61.300 0.202 0.000 1.227 168 I CB 1.089 39.270 38.000 0.302 0.000 1.366 168 I HN 0.521 nan 8.210 nan 0.000 0.466 169 N N 6.541 125.316 118.700 0.125 0.000 2.492 169 N HA 0.305 5.054 4.740 0.016 0.000 0.262 169 N C -0.535 175.021 175.510 0.077 0.000 1.202 169 N CA -0.031 53.068 53.050 0.082 0.000 0.926 169 N CB 1.427 39.949 38.487 0.058 0.000 1.078 169 N HN 0.417 nan 8.380 nan 0.000 0.454 170 L N 1.355 122.589 121.223 0.019 0.000 2.334 170 L HA 0.509 4.859 4.340 0.016 0.000 0.276 170 L C -0.090 176.753 176.870 -0.045 0.000 1.014 170 L CA -0.953 53.859 54.840 -0.046 0.000 0.815 170 L CB 2.093 44.104 42.059 -0.081 0.000 1.268 170 L HN 0.111 nan 8.230 nan 0.000 0.428 171 V N 3.456 123.333 119.914 -0.061 0.000 2.448 171 V HA 0.442 4.571 4.120 0.016 0.000 0.295 171 V C -0.704 175.351 176.094 -0.065 0.000 1.025 171 V CA -0.167 62.099 62.300 -0.056 0.000 0.859 171 V CB 1.899 33.697 31.823 -0.042 0.000 0.988 171 V HN 0.886 nan 8.190 nan 0.000 0.431 172 Q N 4.337 124.100 119.800 -0.062 0.000 2.351 172 Q HA 0.485 4.834 4.340 0.016 0.000 0.273 172 Q C -1.197 174.773 176.000 -0.050 0.000 1.077 172 Q CA -0.827 54.965 55.803 -0.017 0.000 0.843 172 Q CB 1.747 30.491 28.738 0.011 0.000 1.367 172 Q HN 0.857 nan 8.270 nan 0.000 0.449 173 H N 1.537 120.546 119.070 -0.102 0.000 2.690 173 H HA 0.235 4.801 4.556 0.017 0.000 0.289 173 H C -0.398 174.885 175.328 -0.075 0.000 1.089 173 H CA -0.061 55.929 56.048 -0.098 0.000 1.299 173 H CB 1.493 31.168 29.762 -0.145 0.000 1.405 173 H HN 0.546 nan 8.280 nan 0.000 0.463 186 S N -1.469 114.321 115.700 0.150 0.000 2.596 186 S HA 0.609 5.088 4.470 0.016 0.000 0.270 186 S C -1.029 173.611 174.600 0.068 0.000 1.155 186 S CA -0.813 57.430 58.200 0.071 0.000 0.827 186 S CB 1.115 64.350 63.200 0.059 0.000 1.130 186 S HN 0.268 nan 8.310 nan 0.000 0.467 187 V N 1.330 121.226 119.914 -0.030 0.000 2.415 187 V HA 0.253 4.382 4.120 0.016 0.000 0.267 187 V C 0.400 176.520 176.094 0.043 0.000 1.042 187 V CA -0.501 61.746 62.300 -0.088 0.000 1.000 187 V CB -0.050 31.662 31.823 -0.186 0.000 1.015 187 V HN 1.001 nan 8.190 nan 0.000 0.478 188 C N 9.450 128.808 119.300 0.098 0.000 2.239 188 C HA 0.548 5.018 4.460 0.016 0.000 0.325 188 C C -2.209 172.899 174.990 0.197 0.000 1.231 188 C CA -2.135 56.951 59.018 0.113 0.000 1.652 188 C CB 0.450 28.223 27.740 0.056 0.000 2.284 188 C HN 0.703 nan 8.230 nan 0.000 0.499 189 P HA 0.395 nan 4.420 nan 0.000 0.268 189 P C -0.870 176.667 177.300 0.396 0.000 1.205 189 P CA -0.000 63.310 63.100 0.350 0.000 0.771 189 P CB 0.625 32.425 31.700 0.166 0.000 0.858 190 L N 3.472 125.050 121.223 0.591 0.000 2.506 190 L HA 0.543 4.892 4.340 0.016 0.000 0.257 190 L C -1.167 176.083 176.870 0.633 0.000 0.964 190 L CA -0.844 54.294 54.840 0.496 0.000 0.836 190 L CB 2.361 44.696 42.059 0.459 0.000 1.384 190 L HN 0.209 nan 8.230 nan 0.000 0.410 191 V N 1.001 121.046 119.914 0.219 0.000 2.715 191 V HA 0.780 4.909 4.120 0.016 0.000 0.310 191 V C -2.554 173.220 176.094 -0.532 0.000 1.054 191 V CA -2.547 59.753 62.300 0.000 0.000 0.928 191 V CB 1.285 33.057 31.823 -0.084 0.000 1.007 191 V HN 0.696 nan 8.190 nan 0.000 0.437 192 P HA 0.236 nan 4.420 nan 0.000 0.263 192 P C -0.252 176.630 177.300 -0.696 0.000 1.175 192 P CA 0.853 63.177 63.100 -1.292 0.000 0.761 192 P CB 0.451 31.389 31.700 -1.270 0.000 0.794 193 S N 2.553 117.903 115.700 -0.583 0.000 2.608 193 S HA 0.467 4.947 4.470 0.016 0.000 0.285 193 S C -3.179 171.239 174.600 -0.303 0.000 1.108 193 S CA -1.191 56.784 58.200 -0.375 0.000 0.858 193 S CB 1.022 64.022 63.200 -0.332 0.000 1.077 193 S HN 0.122 nan 8.310 nan 0.000 0.450 194 P HA 0.316 nan 4.420 nan 0.000 0.274 194 P C -0.841 176.343 177.300 -0.193 0.000 1.237 194 P CA -0.599 62.387 63.100 -0.189 0.000 0.793 194 P CB 0.416 32.022 31.700 -0.156 0.000 0.977 195 L N 4.295 125.429 121.223 -0.150 0.000 2.313 195 L HA 0.381 4.730 4.340 0.016 0.000 0.282 195 L C -2.212 174.574 176.870 -0.141 0.000 1.092 195 L CA -1.954 52.802 54.840 -0.140 0.000 0.831 195 L CB -0.577 41.431 42.059 -0.085 0.000 1.159 195 L HN 0.251 nan 8.230 nan 0.000 0.442 196 P HA 0.098 nan 4.420 nan 0.000 0.269 196 P C -0.837 176.405 177.300 -0.096 0.000 1.217 196 P CA -0.161 62.825 63.100 -0.189 0.000 0.783 196 P CB 0.378 31.894 31.700 -0.306 0.000 0.898 197 K N 0.692 121.048 120.400 -0.073 0.000 2.286 197 K HA -0.032 4.297 4.320 0.016 0.000 0.256 197 K C 1.241 177.845 176.600 0.007 0.000 0.999 197 K CA -0.051 56.228 56.287 -0.014 0.000 0.908 197 K CB -0.015 32.479 32.500 -0.009 0.000 0.981 197 K HN 0.492 nan 8.250 nan 0.000 0.500 198 H N 1.667 120.705 119.070 -0.052 0.000 2.289 198 H HA -0.219 4.346 4.556 0.015 0.000 0.296 198 H C 2.166 177.417 175.328 -0.129 0.000 1.091 198 H CA 2.668 58.675 56.048 -0.069 0.000 1.274 198 H CB 0.104 29.850 29.762 -0.027 0.000 1.364 198 H HN 0.679 nan 8.280 nan 0.000 0.490 199 Q N -0.142 119.614 119.800 -0.073 0.000 2.135 199 Q HA -0.151 4.198 4.340 0.016 0.000 0.204 199 Q C 2.271 178.167 176.000 -0.173 0.000 0.981 199 Q CA 2.130 57.849 55.803 -0.140 0.000 0.856 199 Q CB -0.404 28.323 28.738 -0.018 0.000 0.902 199 Q HN 0.566 nan 8.270 nan 0.000 0.425 200 I N 0.751 121.230 120.570 -0.152 0.000 2.315 200 I HA -0.231 3.949 4.170 0.016 0.000 0.248 200 I C 2.184 178.160 176.117 -0.234 0.000 1.117 200 I CA 0.653 61.817 61.300 -0.226 0.000 1.404 200 I CB -0.321 37.538 38.000 -0.235 0.000 1.071 200 I HN 0.260 nan 8.210 nan 0.000 0.419 201 I N 0.912 121.372 120.570 -0.183 0.000 2.264 201 I HA -0.270 3.910 4.170 0.016 0.000 0.248 201 I C 2.621 178.562 176.117 -0.292 0.000 1.111 201 I CA 1.617 62.820 61.300 -0.162 0.000 1.382 201 I CB -1.255 36.633 38.000 -0.186 0.000 1.060 201 I HN 0.298 nan 8.210 nan 0.000 0.418 202 R N 0.654 120.888 120.500 -0.443 0.000 2.070 202 R HA -0.108 4.241 4.340 0.016 0.000 0.227 202 R C 2.025 178.237 176.300 -0.146 0.000 1.147 202 R CA 0.956 56.796 56.100 -0.432 0.000 0.924 202 R CB -0.380 29.619 30.300 -0.501 0.000 0.827 202 R HN 0.307 nan 8.270 nan 0.000 0.431 203 E N 0.337 120.496 120.200 -0.068 0.000 2.339 203 E HA -0.195 4.165 4.350 0.016 0.000 0.201 203 E C 1.410 178.160 176.600 0.250 0.000 1.015 203 E CA 1.306 57.781 56.400 0.124 0.000 0.841 203 E CB 0.025 29.881 29.700 0.260 0.000 0.754 203 E HN 0.397 nan 8.360 nan 0.000 0.508 204 A N 0.640 123.474 122.820 0.024 0.000 2.288 204 A HA 0.066 4.396 4.320 0.016 0.000 0.216 204 A C 2.027 179.526 177.584 -0.142 0.000 1.199 204 A CA 0.579 52.591 52.037 -0.041 0.000 0.891 204 A CB 0.070 18.776 19.000 -0.492 0.000 0.923 204 A HN 0.263 nan 8.150 nan 0.000 0.500 205 S N 1.459 117.098 115.700 -0.102 0.000 2.248 205 S HA -0.078 4.401 4.470 0.016 0.000 0.186 205 S C 0.545 175.133 174.600 -0.021 0.000 1.369 205 S CA 0.745 58.912 58.200 -0.054 0.000 2.325 205 S CB -0.638 62.578 63.200 0.026 0.000 0.513 205 S HN 0.387 nan 8.310 nan 0.000 0.352 206 N N 1.653 120.366 118.700 0.022 0.000 3.188 206 N HA 0.386 5.136 4.740 0.016 0.000 0.279 206 N C -1.313 174.209 175.510 0.020 0.000 1.213 206 N CA 0.028 53.087 53.050 0.015 0.000 1.138 206 N CB 0.774 39.273 38.487 0.021 0.000 1.417 206 N HN 0.300 nan 8.380 nan 0.000 0.526 207 V N 0.942 120.863 119.914 0.012 0.000 2.546 207 V HA 0.182 4.311 4.120 0.016 0.000 0.260 207 V C 0.874 176.967 176.094 -0.003 0.000 0.933 207 V CA -0.641 61.667 62.300 0.014 0.000 0.994 207 V CB 0.514 32.357 31.823 0.033 0.000 1.160 207 V HN 0.451 nan 8.190 nan 0.000 0.523 208 R N 1.379 121.873 120.500 -0.010 0.000 4.874 208 R HA 0.133 4.482 4.340 0.016 0.000 0.173 208 R C 0.144 176.429 176.300 -0.025 0.000 2.034 208 R CA 0.457 56.546 56.100 -0.019 0.000 1.630 208 R CB -1.085 29.204 30.300 -0.018 0.000 1.372 208 R HN 0.790 nan 8.270 nan 0.000 0.843 209 N N 1.695 120.375 118.700 -0.034 0.000 2.419 209 N HA 0.134 4.884 4.740 0.016 0.000 0.264 209 N C 0.908 176.386 175.510 -0.054 0.000 1.031 209 N CA -0.828 52.196 53.050 -0.043 0.000 0.951 209 N CB 0.630 39.085 38.487 -0.053 0.000 1.101 209 N HN 0.188 nan 8.380 nan 0.000 0.488 210 I N 2.676 123.219 120.570 -0.045 0.000 2.194 210 I HA -0.249 3.930 4.170 0.016 0.000 0.246 210 I C 2.088 178.172 176.117 -0.056 0.000 1.093 210 I CA 1.543 62.816 61.300 -0.045 0.000 1.355 210 I CB -1.654 36.324 38.000 -0.037 0.000 1.046 210 I HN 0.591 nan 8.210 nan 0.000 0.413 211 T N 0.564 115.081 114.554 -0.062 0.000 2.812 211 T HA -0.152 4.207 4.350 0.016 0.000 0.264 211 T C 2.005 176.635 174.700 -0.116 0.000 1.042 211 T CA 1.268 63.325 62.100 -0.072 0.000 1.140 211 T CB -0.043 68.788 68.868 -0.062 0.000 0.870 211 T HN 0.292 nan 8.240 nan 0.000 0.445 212 K N 0.830 121.142 120.400 -0.147 0.000 2.025 212 K HA 0.047 4.376 4.320 0.016 0.000 0.207 212 K C 2.308 178.706 176.600 -0.337 0.000 1.049 212 K CA 1.129 57.252 56.287 -0.272 0.000 0.933 212 K CB -0.183 32.186 32.500 -0.217 0.000 0.714 212 K HN 0.274 nan 8.250 nan 0.000 0.438 213 M N 0.402 119.904 119.600 -0.163 0.000 2.346 213 M HA -0.169 4.321 4.480 0.016 0.000 0.263 213 M C 1.545 177.835 176.300 -0.017 0.000 1.064 213 M CA 1.529 56.788 55.300 -0.067 0.000 1.083 213 M CB -0.042 32.541 32.600 -0.029 0.000 1.399 213 M HN 0.036 nan 8.290 nan 0.000 0.435 214 K N -0.131 120.238 120.400 -0.053 0.000 2.400 214 K HA -0.039 4.290 4.320 0.016 0.000 0.194 214 K C 1.760 178.361 176.600 0.002 0.000 1.033 214 K CA 0.488 56.773 56.287 -0.005 0.000 1.021 214 K CB 0.125 32.611 32.500 -0.023 0.000 0.808 214 K HN 0.200 nan 8.250 nan 0.000 0.505 215 K N -0.140 120.200 120.400 -0.101 0.000 2.379 215 K HA 0.021 4.351 4.320 0.016 0.000 0.194 215 K C 0.599 177.279 176.600 0.132 0.000 1.031 215 K CA 0.572 56.804 56.287 -0.093 0.000 1.037 215 K CB 0.398 32.724 32.500 -0.290 0.000 0.824 215 K HN 0.208 nan 8.250 nan 0.000 0.516 216 Y N -1.065 119.322 120.300 0.145 0.000 2.500 216 Y HA 0.030 4.589 4.550 0.016 0.000 0.246 216 Y C 1.198 177.319 175.900 0.369 0.000 1.146 216 Y CA -0.437 57.824 58.100 0.269 0.000 1.230 216 Y CB 0.559 39.164 38.460 0.241 0.000 1.214 216 Y HN 0.169 nan 8.280 nan 0.000 0.526 217 D N 1.028 121.670 120.400 0.404 0.000 2.104 217 D HA -0.217 4.433 4.640 0.016 0.000 0.194 217 D C 2.180 178.714 176.300 0.390 0.000 0.994 217 D CA 2.138 56.387 54.000 0.414 0.000 0.830 217 D CB 0.102 41.074 40.800 0.286 0.000 0.959 217 D HN 0.211 nan 8.370 nan 0.000 0.452 218 S N -1.846 114.016 115.700 0.270 0.000 2.481 218 S HA -0.081 4.398 4.470 0.016 0.000 0.231 218 S C 1.881 176.535 174.600 0.090 0.000 0.996 218 S CA 1.200 59.504 58.200 0.174 0.000 0.942 218 S CB -0.345 62.931 63.200 0.126 0.000 0.768 218 S HN 0.215 nan 8.310 nan 0.000 0.520 219 T N 0.847 115.467 114.554 0.111 0.000 3.009 219 T HA 0.276 4.635 4.350 0.016 0.000 0.258 219 T C 0.681 175.128 174.700 -0.421 0.000 1.063 219 T CA 0.718 62.724 62.100 -0.156 0.000 1.139 219 T CB -0.267 68.481 68.868 -0.199 0.000 0.890 219 T HN 0.516 nan 8.240 nan 0.000 0.471 220 F N -0.443 119.469 119.950 -0.063 0.000 2.704 220 F HA 0.411 4.947 4.527 0.015 0.000 0.304 220 F C -0.120 175.289 175.800 -0.652 0.000 1.094 220 F CA -0.693 57.112 58.000 -0.325 0.000 1.275 220 F CB 0.390 39.190 39.000 -0.333 0.000 1.073 220 F HN 0.068 nan 8.300 nan 0.000 0.586 221 Y N -0.541 119.776 120.300 0.028 0.000 2.597 221 Y HA 0.571 5.130 4.550 0.015 0.000 0.340 221 Y C -1.155 174.603 175.900 -0.237 0.000 1.097 221 Y CA -1.817 56.192 58.100 -0.152 0.000 1.037 221 Y CB 1.724 40.005 38.460 -0.298 0.000 1.305 221 Y HN -0.317 nan 8.280 nan 0.000 0.463 222 L N 2.016 123.146 121.223 -0.154 0.000 2.372 222 L HA 0.549 4.898 4.340 0.016 0.000 0.273 222 L C -1.594 175.104 176.870 -0.286 0.000 0.989 222 L CA -0.583 54.158 54.840 -0.164 0.000 0.841 222 L CB 0.612 42.584 42.059 -0.145 0.000 1.225 222 L HN 0.635 nan 8.230 nan 0.000 0.414 223 H N 3.865 122.925 119.070 -0.017 0.000 2.741 223 H HA 0.347 4.913 4.556 0.016 0.000 0.282 223 H C 0.951 176.186 175.328 -0.155 0.000 1.122 223 H CA -0.092 55.877 56.048 -0.131 0.000 1.293 223 H CB 0.955 30.565 29.762 -0.253 0.000 1.415 223 H HN 0.631 nan 8.280 nan 0.000 0.472 224 R N 2.323 122.744 120.500 -0.132 0.000 2.105 224 R HA -0.162 4.187 4.340 0.016 0.000 0.239 224 R C 0.874 177.114 176.300 -0.100 0.000 1.135 224 R CA 1.880 57.837 56.100 -0.240 0.000 0.967 224 R CB 0.091 30.149 30.300 -0.404 0.000 0.861 224 R HN 0.742 nan 8.270 nan 0.000 0.442 225 D N -1.376 119.010 120.400 -0.023 0.000 2.392 225 D HA -0.157 4.492 4.640 0.016 0.000 0.228 225 D C 0.626 177.079 176.300 0.255 0.000 1.003 225 D CA 1.034 55.125 54.000 0.152 0.000 0.917 225 D CB -0.372 40.438 40.800 0.017 0.000 0.890 225 D HN 0.583 nan 8.370 nan 0.000 0.532 226 H N -0.502 118.666 119.070 0.164 0.000 2.827 226 H HA 0.174 4.740 4.556 0.016 0.000 0.269 226 H C 0.844 176.266 175.328 0.157 0.000 1.031 226 H CA -0.382 55.745 56.048 0.132 0.000 1.202 226 H CB 1.337 31.158 29.762 0.099 0.000 1.511 226 H HN 0.037 nan 8.280 nan 0.000 0.517 227 V N -0.215 119.869 119.914 0.284 0.000 3.214 227 V HA 0.136 4.265 4.120 0.016 0.000 0.306 227 V C 0.378 176.694 176.094 0.371 0.000 1.078 227 V CA -1.092 61.355 62.300 0.245 0.000 1.077 227 V CB 1.100 32.962 31.823 0.065 0.000 1.121 227 V HN 0.198 nan 8.190 nan 0.000 0.468 228 N N 1.858 120.777 118.700 0.366 0.000 2.415 228 N HA 0.194 4.943 4.740 0.016 0.000 0.250 228 N C 0.279 176.099 175.510 0.516 0.000 1.127 228 N CA -0.000 53.272 53.050 0.371 0.000 0.945 228 N CB 0.488 39.129 38.487 0.256 0.000 1.196 228 N HN 0.805 nan 8.380 nan 0.000 0.499 229 Y N 1.260 121.712 120.300 0.254 0.000 2.315 229 Y HA -0.205 4.355 4.550 0.016 0.000 0.288 229 Y C 2.270 178.298 175.900 0.214 0.000 1.154 229 Y CA 1.020 59.291 58.100 0.283 0.000 1.229 229 Y CB -0.135 38.449 38.460 0.206 0.000 0.980 229 Y HN 0.600 nan 8.280 nan 0.000 0.540 230 E N 0.277 120.665 120.200 0.312 0.000 2.338 230 E HA -0.200 4.159 4.350 0.016 0.000 0.197 230 E C 1.126 177.804 176.600 0.130 0.000 1.007 230 E CA 1.327 57.828 56.400 0.169 0.000 0.849 230 E CB -0.314 29.456 29.700 0.118 0.000 0.774 230 E HN 0.572 nan 8.360 nan 0.000 0.506 231 E N -0.416 119.899 120.200 0.191 0.000 2.442 231 E HA 0.036 4.395 4.350 0.016 0.000 0.195 231 E C -0.530 175.982 176.600 -0.147 0.000 1.030 231 E CA 0.110 56.518 56.400 0.013 0.000 0.869 231 E CB 0.223 29.902 29.700 -0.034 0.000 0.857 231 E HN 0.261 nan 8.360 nan 0.000 0.505 232 Y N -0.134 120.177 120.300 0.017 0.000 2.446 232 Y HA 0.514 5.074 4.550 0.016 0.000 0.338 232 Y C 0.854 176.674 175.900 -0.133 0.000 1.055 232 Y CA -1.010 57.078 58.100 -0.020 0.000 1.101 232 Y CB 1.506 40.020 38.460 0.090 0.000 1.221 232 Y HN -0.192 nan 8.280 nan 0.000 0.460 233 G N 0.338 109.153 108.800 0.024 0.000 2.477 233 G HA2 0.383 4.352 3.960 0.016 0.000 0.304 233 G HA3 0.383 4.352 3.960 0.016 0.000 0.304 233 G C 0.567 175.420 174.900 -0.078 0.000 1.175 233 G CA -0.728 44.349 45.100 -0.039 0.000 0.907 233 G HN 0.584 nan 8.290 nan 0.000 0.509 234 V N 0.497 120.362 119.914 -0.081 0.000 2.380 234 V HA -0.155 3.974 4.120 0.016 0.000 0.251 234 V C 1.741 177.835 176.094 -0.000 0.000 1.063 234 V CA 2.083 64.337 62.300 -0.077 0.000 1.055 234 V CB -0.288 31.513 31.823 -0.036 0.000 0.657 234 V HN 0.626 nan 8.190 nan 0.000 0.455 235 D N 0.081 120.504 120.400 0.038 0.000 2.340 235 D HA 0.085 4.734 4.640 0.016 0.000 0.217 235 D C 1.119 177.487 176.300 0.113 0.000 1.081 235 D CA 0.467 54.509 54.000 0.070 0.000 0.842 235 D CB 0.142 40.972 40.800 0.050 0.000 0.934 235 D HN 0.607 nan 8.370 nan 0.000 0.511 236 S N 0.554 116.347 115.700 0.155 0.000 2.558 236 S HA -0.044 4.435 4.470 0.016 0.000 0.288 236 S C 1.383 176.146 174.600 0.271 0.000 1.318 236 S CA -0.584 57.756 58.200 0.235 0.000 1.056 236 S CB 1.435 64.874 63.200 0.398 0.000 0.853 236 S HN 0.073 nan 8.310 nan 0.000 0.505 237 L N 2.905 124.270 121.223 0.237 0.000 2.042 237 L HA -0.048 4.301 4.340 0.016 0.000 0.210 237 L C 2.195 179.294 176.870 0.383 0.000 1.076 237 L CA 1.770 56.789 54.840 0.298 0.000 0.749 237 L CB -1.043 41.181 42.059 0.276 0.000 0.893 237 L HN 0.848 nan 8.230 nan 0.000 0.432 238 L N -0.957 120.434 121.223 0.279 0.000 2.043 238 L HA -0.233 4.117 4.340 0.016 0.000 0.212 238 L C 1.984 178.803 176.870 -0.085 0.000 1.075 238 L CA 1.948 56.805 54.840 0.030 0.000 0.752 238 L CB -0.812 41.122 42.059 -0.208 0.000 0.891 238 L HN 0.262 nan 8.230 nan 0.000 0.432 239 F N -0.879 119.088 119.950 0.028 0.000 2.811 239 F HA 0.034 4.570 4.527 0.016 0.000 0.301 239 F C 2.231 178.076 175.800 0.074 0.000 1.151 239 F CA 0.726 58.728 58.000 0.003 0.000 1.412 239 F CB -0.580 38.399 39.000 -0.036 0.000 1.113 239 F HN 0.270 nan 8.300 nan 0.000 0.579 240 S N -2.597 113.253 115.700 0.250 0.000 2.540 240 S HA 0.114 4.593 4.470 0.016 0.000 0.218 240 S C 0.179 174.863 174.600 0.139 0.000 0.977 240 S CA -0.315 58.001 58.200 0.194 0.000 0.918 240 S CB -0.700 62.608 63.200 0.180 0.000 0.806 240 S HN 0.123 nan 8.310 nan 0.000 0.496 241 Y N 3.756 124.048 120.300 -0.014 0.000 2.397 241 Y HA 0.252 4.812 4.550 0.016 0.000 0.335 241 Y C -0.864 174.873 175.900 -0.271 0.000 1.213 241 Y CA -1.625 56.349 58.100 -0.210 0.000 1.391 241 Y CB 0.463 38.825 38.460 -0.164 0.000 1.293 241 Y HN 0.058 nan 8.280 nan 0.000 0.557 242 P HA -0.128 nan 4.420 nan 0.000 0.217 242 P C -0.347 176.894 177.300 -0.099 0.000 1.150 242 P CA 1.597 64.561 63.100 -0.227 0.000 0.832 242 P CB 0.729 32.234 31.700 -0.325 0.000 0.787 243 E N -0.769 119.385 120.200 -0.076 0.000 2.359 243 E HA 0.157 4.517 4.350 0.016 0.000 0.266 243 E C 0.370 176.937 176.600 -0.053 0.000 0.920 243 E CA -0.677 55.697 56.400 -0.043 0.000 0.788 243 E CB 1.089 30.774 29.700 -0.026 0.000 1.279 243 E HN -0.136 nan 8.360 nan 0.000 0.438 244 D N 0.271 120.637 120.400 -0.057 0.000 2.149 244 D HA -0.076 4.573 4.640 0.016 0.000 0.201 244 D C 0.596 176.848 176.300 -0.080 0.000 0.972 244 D CA 0.969 54.917 54.000 -0.088 0.000 0.835 244 D CB 0.223 40.988 40.800 -0.059 0.000 0.966 244 D HN 0.133 nan 8.370 nan 0.000 0.476 245 S N 0.427 116.105 115.700 -0.036 0.000 2.422 245 S HA 0.337 4.816 4.470 0.016 0.000 0.283 245 S C -0.147 174.452 174.600 -0.002 0.000 1.163 245 S CA -0.471 57.705 58.200 -0.040 0.000 1.054 245 S CB -0.284 62.913 63.200 -0.005 0.000 0.967 245 S HN -0.011 nan 8.310 nan 0.000 0.499 246 I N 5.063 125.605 120.570 -0.047 0.000 2.406 246 I HA 0.293 4.473 4.170 0.016 0.000 0.290 246 I C 0.334 176.442 176.117 -0.015 0.000 0.999 246 I CA -0.706 60.578 61.300 -0.025 0.000 1.124 246 I CB 1.775 39.670 38.000 -0.174 0.000 1.289 246 I HN 0.508 nan 8.210 nan 0.000 0.441 247 Q N 5.263 125.057 119.800 -0.010 0.000 2.373 247 Q HA 0.173 4.522 4.340 0.016 0.000 0.255 247 Q C 0.261 176.166 176.000 -0.158 0.000 0.980 247 Q CA 0.043 55.737 55.803 -0.181 0.000 0.882 247 Q CB 1.550 30.202 28.738 -0.145 0.000 1.249 247 Q HN 0.543 nan 8.270 nan 0.000 0.438 248 K N 0.231 120.477 120.400 -0.256 0.000 2.367 248 K HA 0.182 4.512 4.320 0.016 0.000 0.195 248 K C -0.333 176.131 176.600 -0.226 0.000 1.060 248 K CA 0.259 56.404 56.287 -0.236 0.000 1.022 248 K CB 1.033 33.364 32.500 -0.282 0.000 0.894 248 K HN 0.270 nan 8.250 nan 0.000 0.540 249 V N 1.198 120.982 119.914 -0.217 0.000 2.623 249 V HA 0.402 4.531 4.120 0.016 0.000 0.304 249 V C -0.951 175.096 176.094 -0.078 0.000 1.054 249 V CA -1.305 60.907 62.300 -0.146 0.000 0.882 249 V CB 1.586 33.285 31.823 -0.207 0.000 1.002 249 V HN 0.075 nan 8.190 nan 0.000 0.424 250 A N 5.154 127.953 122.820 -0.035 0.000 2.310 250 A HA 0.663 4.993 4.320 0.016 0.000 0.300 250 A C 0.181 177.681 177.584 -0.139 0.000 1.269 250 A CA -0.307 51.669 52.037 -0.101 0.000 0.909 250 A CB -0.002 19.020 19.000 0.036 0.000 1.144 250 A HN 0.818 nan 8.150 nan 0.000 0.540 251 R N 2.174 122.523 120.500 -0.251 0.000 2.288 251 R HA 0.347 4.696 4.340 0.016 0.000 0.326 251 R C -1.688 174.446 176.300 -0.278 0.000 0.959 251 R CA -0.141 55.874 56.100 -0.141 0.000 0.834 251 R CB 1.035 31.308 30.300 -0.046 0.000 1.157 251 R HN 0.746 nan 8.270 nan 0.000 0.470 252 Y N 1.905 122.244 120.300 0.064 0.000 2.841 252 Y HA 0.195 4.755 4.550 0.016 0.000 0.329 252 Y C 0.104 176.019 175.900 0.025 0.000 1.062 252 Y CA -0.684 57.437 58.100 0.035 0.000 1.281 252 Y CB 0.641 39.128 38.460 0.045 0.000 1.147 252 Y HN 0.393 nan 8.280 nan 0.000 0.521 253 E N 2.846 123.101 120.200 0.093 0.000 2.313 253 E HA 0.412 4.772 4.350 0.016 0.000 0.272 253 E C -0.208 176.367 176.600 -0.042 0.000 1.038 253 E CA -0.999 55.439 56.400 0.063 0.000 0.863 253 E CB 0.591 30.312 29.700 0.035 0.000 1.060 253 E HN 0.282 nan 8.360 nan 0.000 0.402 254 R N 0.102 120.524 120.500 -0.128 0.000 2.877 254 R HA -0.140 4.209 4.340 0.016 0.000 0.275 254 R C -1.473 174.699 176.300 -0.213 0.000 0.924 254 R CA 0.178 56.046 56.100 -0.387 0.000 0.715 254 R CB -1.978 27.968 30.300 -0.590 0.000 1.761 254 R HN 0.313 nan 8.270 nan 0.000 0.498 255 V N 2.519 122.232 119.914 -0.334 0.000 2.604 255 V HA 0.450 4.579 4.120 0.016 0.000 0.305 255 V C 0.425 176.176 176.094 -0.571 0.000 1.043 255 V CA -0.711 61.254 62.300 -0.558 0.000 0.888 255 V CB 2.462 33.632 31.823 -1.089 0.000 0.995 255 V HN 0.390 nan 8.190 nan 0.000 0.429 256 Q N 2.104 121.743 119.800 -0.268 0.000 2.495 256 Q HA 0.627 4.976 4.340 0.016 0.000 0.287 256 Q C -1.575 174.366 176.000 -0.099 0.000 1.078 256 Q CA -0.775 54.988 55.803 -0.067 0.000 0.793 256 Q CB 2.913 31.708 28.738 0.094 0.000 1.459 256 Q HN 0.580 nan 8.270 nan 0.000 0.422 257 F N 0.844 120.864 119.950 0.116 0.000 2.382 257 F HA 0.438 4.971 4.527 0.010 0.000 0.331 257 F C 0.775 176.588 175.800 0.021 0.000 1.121 257 F CA -0.559 57.473 58.000 0.053 0.000 1.183 257 F CB 0.691 39.663 39.000 -0.047 0.000 1.207 257 F HN 0.563 nan 8.300 nan 0.000 0.555 258 A N 0.995 123.926 122.820 0.186 0.000 2.540 258 A HA 0.207 4.536 4.320 0.016 0.000 0.239 258 A C 1.169 178.813 177.584 0.101 0.000 1.061 258 A CA 0.215 52.316 52.037 0.107 0.000 0.758 258 A CB -0.182 18.868 19.000 0.084 0.000 0.991 258 A HN 0.933 nan 8.150 nan 0.000 0.502 259 S N 1.163 116.908 115.700 0.075 0.000 2.507 259 S HA -0.129 4.350 4.470 0.016 0.000 0.235 259 S C 1.519 176.148 174.600 0.050 0.000 0.988 259 S CA 1.120 59.358 58.200 0.063 0.000 0.944 259 S CB -0.515 62.716 63.200 0.053 0.000 0.762 259 S HN 1.354 nan 8.310 nan 0.000 0.526 260 S N 1.963 117.693 115.700 0.050 0.000 2.527 260 S HA 0.203 4.683 4.470 0.016 0.000 0.222 260 S C 0.884 175.515 174.600 0.051 0.000 0.985 260 S CA -0.349 57.878 58.200 0.045 0.000 0.921 260 S CB -1.029 62.196 63.200 0.043 0.000 0.772 260 S HN 0.785 nan 8.310 nan 0.000 0.529 261 I N 0.440 121.042 120.570 0.053 0.000 2.692 261 I HA 0.378 4.558 4.170 0.016 0.000 0.284 261 I C 0.139 176.292 176.117 0.060 0.000 1.159 261 I CA -0.389 60.946 61.300 0.058 0.000 1.423 261 I CB 0.738 38.743 38.000 0.008 0.000 1.380 261 I HN 0.027 nan 8.210 nan 0.000 0.580 262 S N 4.497 120.259 115.700 0.103 0.000 2.422 262 S HA 0.341 4.821 4.470 0.016 0.000 0.298 262 S C 0.733 175.437 174.600 0.173 0.000 1.118 262 S CA -0.653 57.607 58.200 0.099 0.000 1.083 262 S CB 1.161 64.407 63.200 0.078 0.000 0.971 262 S HN 0.688 nan 8.310 nan 0.000 0.478 263 V N 2.500 122.491 119.914 0.128 0.000 3.649 263 V HA 0.501 4.631 4.120 0.016 0.000 0.275 263 V C 0.321 176.463 176.094 0.079 0.000 1.281 263 V CA 0.360 62.772 62.300 0.186 0.000 1.143 263 V CB -0.899 30.971 31.823 0.079 0.000 0.892 263 V HN 0.629 nan 8.190 nan 0.000 0.441 264 K N 0.549 120.971 120.400 0.036 0.000 2.477 264 K HA 0.580 4.910 4.320 0.016 0.000 0.255 264 K C -0.792 175.801 176.600 -0.011 0.000 0.952 264 K CA -0.819 55.462 56.287 -0.009 0.000 0.826 264 K CB 2.815 35.312 32.500 -0.005 0.000 1.331 264 K HN 0.182 nan 8.250 nan 0.000 0.437 265 K N 1.111 121.494 120.400 -0.028 0.000 2.098 265 K HA 0.184 4.513 4.320 0.016 0.000 0.244 265 K C -1.907 174.687 176.600 -0.009 0.000 1.014 265 K CA -1.830 54.445 56.287 -0.020 0.000 0.917 265 K CB 0.426 32.909 32.500 -0.027 0.000 1.072 265 K HN 0.166 nan 8.250 nan 0.000 0.477 266 P HA -0.205 nan 4.420 nan 0.000 0.217 266 P C 0.909 178.207 177.300 -0.002 0.000 1.148 266 P CA 1.338 64.438 63.100 -0.001 0.000 0.828 266 P CB 0.130 31.830 31.700 0.000 0.000 0.783 267 S N -2.169 113.528 115.700 -0.005 0.000 2.607 267 S HA -0.063 4.416 4.470 0.016 0.000 0.224 267 S C 0.943 175.539 174.600 -0.006 0.000 0.969 267 S CA 0.286 58.483 58.200 -0.005 0.000 0.927 267 S CB -0.692 62.505 63.200 -0.005 0.000 0.772 267 S HN 0.014 nan 8.310 nan 0.000 0.533 268 Q N -0.562 119.233 119.800 -0.008 0.000 2.342 268 Q HA -0.213 4.136 4.340 0.016 0.000 0.196 268 Q C -0.000 175.989 176.000 -0.017 0.000 0.629 268 Q CA 1.731 57.529 55.803 -0.010 0.000 1.365 268 Q CB -2.182 26.553 28.738 -0.005 0.000 1.406 268 Q HN 1.078 nan 8.270 nan 0.000 0.840 269 Q N 0.569 120.356 119.800 -0.021 0.000 2.293 269 Q HA 0.509 4.858 4.340 0.016 0.000 0.251 269 Q C -0.374 175.587 176.000 -0.064 0.000 0.930 269 Q CA -0.308 55.477 55.803 -0.030 0.000 0.893 269 Q CB 0.619 29.349 28.738 -0.015 0.000 1.215 269 Q HN 0.156 nan 8.270 nan 0.000 0.425 270 N N 1.778 120.417 118.700 -0.102 0.000 2.454 270 N HA 0.034 4.783 4.740 0.016 0.000 0.254 270 N C -0.721 174.598 175.510 -0.318 0.000 1.228 270 N CA 0.104 53.041 53.050 -0.188 0.000 0.900 270 N CB 0.611 38.955 38.487 -0.237 0.000 1.089 270 N HN 0.461 nan 8.380 nan 0.000 0.449 271 K N 1.304 121.515 120.400 -0.315 0.000 2.090 271 K HA 0.264 4.594 4.320 0.016 0.000 0.250 271 K C -0.599 175.560 176.600 -0.736 0.000 1.004 271 K CA -0.489 55.528 56.287 -0.451 0.000 0.919 271 K CB 0.707 32.929 32.500 -0.464 0.000 1.045 271 K HN 0.504 nan 8.250 nan 0.000 0.471 272 H N 1.415 120.171 119.070 -0.523 0.000 2.505 272 H HA 0.298 4.863 4.556 0.016 0.000 0.338 272 H C -0.793 174.192 175.328 -0.572 0.000 1.057 272 H CA -0.358 55.458 56.048 -0.386 0.000 1.202 272 H CB 0.710 30.364 29.762 -0.181 0.000 1.466 272 H HN 0.343 nan 8.280 nan 0.000 0.499 273 F N 0.368 120.349 119.950 0.052 0.000 2.594 273 F HA 0.447 4.980 4.527 0.010 0.000 0.335 273 F C 0.569 176.411 175.800 0.071 0.000 1.058 273 F CA -0.765 57.260 58.000 0.042 0.000 0.981 273 F CB 2.057 41.019 39.000 -0.063 0.000 1.289 273 F HN 0.284 nan 8.300 nan 0.000 0.490 274 S N 1.142 117.044 115.700 0.337 0.000 2.546 274 S HA 0.638 5.118 4.470 0.016 0.000 0.272 274 S C -1.421 173.365 174.600 0.309 0.000 1.140 274 S CA -0.608 57.721 58.200 0.216 0.000 0.920 274 S CB 0.771 64.103 63.200 0.220 0.000 1.083 274 S HN 0.557 nan 8.310 nan 0.000 0.476 275 L N 4.634 125.916 121.223 0.099 0.000 2.292 275 L HA 0.542 4.892 4.340 0.016 0.000 0.284 275 L C -0.636 176.339 176.870 0.176 0.000 1.065 275 L CA -0.546 54.388 54.840 0.156 0.000 0.806 275 L CB 0.850 42.881 42.059 -0.047 0.000 1.175 275 L HN 0.702 nan 8.230 nan 0.000 0.431 276 H N 1.430 120.573 119.070 0.122 0.000 2.569 276 H HA 0.634 5.201 4.556 0.018 0.000 0.357 276 H C -0.850 174.511 175.328 0.055 0.000 1.153 276 H CA -0.587 55.532 56.048 0.119 0.000 1.193 276 H CB 2.166 31.978 29.762 0.084 0.000 1.602 276 H HN 0.159 nan 8.280 nan 0.000 0.523 277 V N 4.082 124.057 119.914 0.102 0.000 2.531 277 V HA 0.385 4.514 4.120 0.016 0.000 0.301 277 V C -0.355 175.732 176.094 -0.013 0.000 1.034 277 V CA -0.576 61.705 62.300 -0.031 0.000 0.865 277 V CB 1.521 33.219 31.823 -0.210 0.000 0.995 277 V HN 0.588 nan 8.190 nan 0.000 0.424 278 I N 5.337 125.890 120.570 -0.027 0.000 2.436 278 I HA 0.461 4.640 4.170 0.016 0.000 0.289 278 I C -0.863 175.263 176.117 0.016 0.000 1.010 278 I CA -0.764 60.498 61.300 -0.063 0.000 1.098 278 I CB 2.009 39.858 38.000 -0.252 0.000 1.266 278 I HN 0.434 nan 8.210 nan 0.000 0.434 279 L N 6.306 127.503 121.223 -0.044 0.000 2.289 279 L HA 0.917 5.266 4.340 0.016 0.000 0.285 279 L C -0.025 176.741 176.870 -0.175 0.000 1.049 279 L CA 0.393 55.188 54.840 -0.075 0.000 0.804 279 L CB 1.157 43.115 42.059 -0.168 0.000 1.195 279 L HN 0.673 nan 8.230 nan 0.000 0.428 280 G N 3.099 111.760 108.800 -0.231 0.000 2.695 280 G HA2 0.774 4.744 3.960 0.016 0.000 0.290 280 G HA3 0.774 4.744 3.960 0.016 0.000 0.290 280 G C -1.965 172.670 174.900 -0.442 0.000 1.410 280 G CA -0.361 44.328 45.100 -0.684 0.000 0.844 280 G HN 0.912 nan 8.290 nan 0.000 0.478 281 A N -0.140 122.363 122.820 -0.530 0.000 2.318 281 A HA 0.696 5.025 4.320 0.016 0.000 0.324 281 A C -0.435 176.861 177.584 -0.480 0.000 1.170 281 A CA -0.506 51.205 52.037 -0.543 0.000 0.810 281 A CB 1.492 20.176 19.000 -0.527 0.000 1.198 281 A HN 1.028 nan 8.150 nan 0.000 0.484 282 V N 3.858 123.429 119.914 -0.572 0.000 2.406 282 V HA 0.449 4.579 4.120 0.016 0.000 0.272 282 V C 0.366 176.189 176.094 -0.450 0.000 1.043 282 V CA -0.128 61.864 62.300 -0.514 0.000 0.915 282 V CB 0.762 32.019 31.823 -0.943 0.000 0.988 282 V HN 0.918 nan 8.190 nan 0.000 0.466 283 V N 1.440 121.187 119.914 -0.279 0.000 2.960 283 V HA 0.700 4.830 4.120 0.016 0.000 0.315 283 V C -0.237 175.770 176.094 -0.145 0.000 1.087 283 V CA -1.065 61.107 62.300 -0.213 0.000 0.982 283 V CB 1.980 33.682 31.823 -0.201 0.000 1.039 283 V HN 0.618 nan 8.190 nan 0.000 0.437 284 D N 2.706 123.041 120.400 -0.108 0.000 2.390 284 D HA 0.212 4.862 4.640 0.016 0.000 0.236 284 D C -1.563 174.692 176.300 -0.076 0.000 1.189 284 D CA -1.040 52.918 54.000 -0.069 0.000 0.887 284 D CB 0.859 41.629 40.800 -0.051 0.000 1.198 284 D HN 0.472 nan 8.370 nan 0.000 0.444 285 P HA -0.113 nan 4.420 nan 0.000 0.216 285 P C 0.226 177.486 177.300 -0.067 0.000 1.154 285 P CA 1.940 65.011 63.100 -0.048 0.000 0.865 285 P CB -0.164 31.523 31.700 -0.023 0.000 0.789 295 I N 0.335 120.936 120.570 0.052 0.000 2.662 295 I HA 0.637 4.817 4.170 0.016 0.000 0.291 295 I C -2.108 174.021 176.117 0.020 0.000 1.046 295 I CA -2.365 58.955 61.300 0.034 0.000 1.361 295 I CB 1.167 39.175 38.000 0.015 0.000 1.429 295 I HN -0.164 nan 8.210 nan 0.000 0.558 296 P HA 0.237 nan 4.420 nan 0.000 0.276 296 P C -1.535 175.365 177.300 -0.667 0.000 1.243 296 P CA 0.409 63.196 63.100 -0.523 0.000 0.768 296 P CB 0.350 31.620 31.700 -0.717 0.000 0.856 297 Y N -0.378 119.495 120.300 -0.711 0.000 2.713 297 Y HA 0.604 5.165 4.550 0.019 0.000 0.335 297 Y C -1.726 174.113 175.900 -0.102 0.000 1.222 297 Y CA -1.220 56.654 58.100 -0.375 0.000 1.061 297 Y CB 0.675 39.027 38.460 -0.180 0.000 1.314 297 Y HN 0.098 nan 8.280 nan 0.000 0.453 298 D N 1.100 121.677 120.400 0.296 0.000 2.481 298 D HA 0.290 4.940 4.640 0.016 0.000 0.244 298 D C -1.116 175.360 176.300 0.293 0.000 1.057 298 D CA -0.655 53.449 54.000 0.173 0.000 0.848 298 D CB 2.317 43.276 40.800 0.266 0.000 1.388 298 D HN 0.660 nan 8.370 nan 0.000 0.475 299 E N 0.444 120.741 120.200 0.162 0.000 2.383 299 E HA 0.399 4.758 4.350 0.016 0.000 0.264 299 E C -0.603 176.073 176.600 0.126 0.000 1.050 299 E CA -0.477 56.036 56.400 0.189 0.000 0.896 299 E CB 1.202 30.975 29.700 0.121 0.000 0.982 299 E HN 0.111 nan 8.360 nan 0.000 0.424 300 L N 1.079 122.369 121.223 0.111 0.000 2.455 300 L HA 0.467 4.816 4.340 0.016 0.000 0.264 300 L C -1.440 175.465 176.870 0.059 0.000 0.968 300 L CA -0.439 54.446 54.840 0.076 0.000 0.827 300 L CB 1.981 44.096 42.059 0.094 0.000 1.317 300 L HN 0.551 nan 8.230 nan 0.000 0.407 301 A N 4.625 127.472 122.820 0.045 0.000 2.666 301 A HA 0.512 4.841 4.320 0.016 0.000 0.312 301 A C 0.184 177.799 177.584 0.052 0.000 1.471 301 A CA -0.362 51.700 52.037 0.041 0.000 1.134 301 A CB -0.644 18.374 19.000 0.030 0.000 1.129 301 A HN 0.668 nan 8.150 nan 0.000 0.539 302 L N 1.390 122.649 121.223 0.059 0.000 2.172 302 L HA 0.010 4.360 4.340 0.016 0.000 0.176 302 L C 2.160 179.069 176.870 0.065 0.000 0.986 302 L CA 1.158 56.046 54.840 0.080 0.000 0.936 302 L CB -0.002 42.102 42.059 0.075 0.000 1.222 302 L HN 0.761 nan 8.230 nan 0.000 0.542 303 K N -0.648 119.791 120.400 0.066 0.000 2.276 303 K HA 0.104 4.434 4.320 0.016 0.000 0.198 303 K C 0.428 177.048 176.600 0.034 0.000 1.052 303 K CA 0.360 56.672 56.287 0.042 0.000 0.984 303 K CB 0.242 32.760 32.500 0.031 0.000 0.836 303 K HN 0.478 nan 8.250 nan 0.000 0.490 304 N N 0.620 119.342 118.700 0.038 0.000 2.451 304 N HA 0.075 4.825 4.740 0.016 0.000 0.264 304 N C 0.220 175.746 175.510 0.027 0.000 1.167 304 N CA 0.690 53.758 53.050 0.031 0.000 0.898 304 N CB 1.128 39.634 38.487 0.032 0.000 1.176 304 N HN 0.428 nan 8.380 nan 0.000 0.507 305 G N 0.271 109.087 108.800 0.027 0.000 2.196 305 G HA2 -0.308 3.662 3.960 0.016 0.000 0.268 305 G HA3 -0.308 3.662 3.960 0.016 0.000 0.268 305 G C 0.389 175.303 174.900 0.024 0.000 0.975 305 G CA 0.860 45.974 45.100 0.023 0.000 0.648 305 G HN 0.480 nan 8.290 nan 0.000 0.538 306 S N -0.401 115.315 115.700 0.027 0.000 2.617 306 S HA 0.513 4.992 4.470 0.016 0.000 0.269 306 S C 0.465 175.081 174.600 0.027 0.000 1.292 306 S CA 0.072 58.286 58.200 0.024 0.000 1.010 306 S CB 0.936 64.149 63.200 0.022 0.000 0.944 306 S HN 0.474 nan 8.310 nan 0.000 0.536 307 K N 2.554 122.968 120.400 0.022 0.000 2.266 307 K HA 0.445 4.775 4.320 0.016 0.000 0.274 307 K C 0.319 176.932 176.600 0.021 0.000 1.090 307 K CA -0.508 55.796 56.287 0.028 0.000 0.925 307 K CB -0.037 32.480 32.500 0.028 0.000 1.225 307 K HN 0.687 nan 8.250 nan 0.000 0.458 308 G N 3.174 111.991 108.800 0.029 0.000 2.557 308 G HA2 0.494 4.464 3.960 0.016 0.000 0.302 308 G HA3 0.494 4.464 3.960 0.016 0.000 0.302 308 G C -0.816 174.101 174.900 0.028 0.000 1.311 308 G CA -0.830 44.274 45.100 0.007 0.000 1.030 308 G HN 0.542 nan 8.290 nan 0.000 0.509 309 M N 0.196 119.787 119.600 -0.015 0.000 2.259 309 M HA 0.308 4.797 4.480 0.016 0.000 0.304 309 M C -1.627 174.711 176.300 0.063 0.000 1.019 309 M CA -0.497 54.812 55.300 0.016 0.000 0.922 309 M CB 2.835 35.292 32.600 -0.239 0.000 1.600 309 M HN 0.428 nan 8.290 nan 0.000 0.433 310 F N 4.893 124.877 119.950 0.058 0.000 2.334 310 F HA 0.490 5.027 4.527 0.017 0.000 0.365 310 F C -0.901 174.988 175.800 0.148 0.000 1.124 310 F CA -0.672 57.350 58.000 0.037 0.000 1.166 310 F CB 0.472 39.517 39.000 0.074 0.000 1.355 310 F HN 0.199 nan 8.300 nan 0.000 0.532 311 V N 6.850 126.584 119.914 -0.299 0.000 2.406 311 V HA 0.074 4.203 4.120 0.016 0.000 0.272 311 V C -0.253 175.659 176.094 -0.304 0.000 1.043 311 V CA -0.779 61.396 62.300 -0.208 0.000 0.915 311 V CB -0.155 31.547 31.823 -0.202 0.000 0.988 311 V HN 0.380 nan 8.190 nan 0.000 0.466 312 Y N 5.133 125.137 120.300 -0.494 0.000 2.717 312 Y HA 0.103 4.661 4.550 0.014 0.000 0.330 312 Y C 1.005 176.731 175.900 -0.290 0.000 1.217 312 Y CA -0.226 57.547 58.100 -0.545 0.000 1.506 312 Y CB 0.081 38.002 38.460 -0.899 0.000 1.268 312 Y HN 0.496 nan 8.280 nan 0.000 0.561 313 L N 0.813 122.024 121.223 -0.020 0.000 2.547 313 L HA 0.233 4.582 4.340 0.016 0.000 0.218 313 L C 0.342 177.362 176.870 0.250 0.000 1.048 313 L CA 0.274 55.180 54.840 0.110 0.000 0.859 313 L CB 0.549 42.620 42.059 0.019 0.000 1.128 313 L HN 0.548 nan 8.230 nan 0.000 0.483 314 Q N 0.204 120.127 119.800 0.205 0.000 2.386 314 Q HA 0.296 4.645 4.340 0.016 0.000 0.274 314 Q C -1.648 174.458 176.000 0.176 0.000 1.011 314 Q CA -0.445 55.483 55.803 0.207 0.000 0.867 314 Q CB 2.854 31.635 28.738 0.071 0.000 1.409 314 Q HN 0.054 nan 8.270 nan 0.000 0.395 315 E N 3.870 124.201 120.200 0.219 0.000 2.292 315 E HA 0.562 4.922 4.350 0.016 0.000 0.272 315 E C -1.485 175.180 176.600 0.108 0.000 0.881 315 E CA -0.464 56.044 56.400 0.180 0.000 0.754 315 E CB 1.786 31.692 29.700 0.344 0.000 1.201 315 E HN 0.648 nan 8.360 nan 0.000 0.425 316 M N 2.871 122.513 119.600 0.069 0.000 2.658 316 M HA 0.493 4.982 4.480 0.016 0.000 0.295 316 M C -1.002 175.329 176.300 0.053 0.000 1.248 316 M CA -0.821 54.515 55.300 0.061 0.000 0.843 316 M CB 2.575 35.202 32.600 0.046 0.000 1.749 316 M HN 0.492 nan 8.290 nan 0.000 0.464 317 K N -0.496 119.922 120.400 0.030 0.000 2.555 317 K HA 0.689 5.019 4.320 0.016 0.000 0.279 317 K C -0.968 175.480 176.600 -0.253 0.000 0.986 317 K CA -0.860 55.300 56.287 -0.210 0.000 0.880 317 K CB 1.776 33.878 32.500 -0.663 0.000 1.474 317 K HN 0.700 nan 8.250 nan 0.000 0.433 318 T N -1.307 112.946 114.554 -0.500 0.000 2.824 318 T HA 0.521 4.881 4.350 0.016 0.000 0.277 318 T C -2.133 172.314 174.700 -0.422 0.000 0.975 318 T CA -1.600 60.063 62.100 -0.728 0.000 0.966 318 T CB 1.010 69.343 68.868 -0.892 0.000 1.054 318 T HN 0.523 nan 8.240 nan 0.000 0.533 319 P HA 0.366 nan 4.420 nan 0.000 0.279 319 P C -2.777 174.454 177.300 -0.116 0.000 1.282 319 P CA -1.790 61.203 63.100 -0.180 0.000 0.788 319 P CB -0.962 30.683 31.700 -0.092 0.000 1.139 320 P HA 0.097 nan 4.420 nan 0.000 0.265 320 P C -0.590 176.789 177.300 0.133 0.000 1.187 320 P CA 0.971 64.106 63.100 0.058 0.000 0.766 320 P CB 0.155 31.869 31.700 0.023 0.000 0.820 321 L N 3.158 124.478 121.223 0.162 0.000 2.341 321 L HA 0.599 4.948 4.340 0.016 0.000 0.267 321 L C -0.216 176.782 176.870 0.213 0.000 1.009 321 L CA -0.993 53.957 54.840 0.184 0.000 0.819 321 L CB 1.610 43.736 42.059 0.111 0.000 1.323 321 L HN 0.165 nan 8.230 nan 0.000 0.425 322 I N 2.827 123.496 120.570 0.166 0.000 2.569 322 I HA 0.446 4.625 4.170 0.016 0.000 0.296 322 I C -0.581 175.543 176.117 0.011 0.000 1.028 322 I CA -0.484 60.852 61.300 0.060 0.000 1.082 322 I CB 2.343 40.327 38.000 -0.026 0.000 1.264 322 I HN 0.331 nan 8.210 nan 0.000 0.429 323 I N 5.411 125.966 120.570 -0.024 0.000 2.382 323 I HA 0.360 4.539 4.170 0.016 0.000 0.286 323 I C 0.321 176.350 176.117 -0.146 0.000 1.002 323 I CA -0.788 60.403 61.300 -0.182 0.000 1.135 323 I CB 1.113 38.876 38.000 -0.395 0.000 1.288 323 I HN 0.341 nan 8.210 nan 0.000 0.448 324 R N 3.564 123.932 120.500 -0.220 0.000 2.490 324 R HA 0.517 4.866 4.340 0.016 0.000 0.280 324 R C 0.462 176.766 176.300 0.006 0.000 1.077 324 R CA -0.196 55.850 56.100 -0.090 0.000 1.065 324 R CB 1.150 31.416 30.300 -0.058 0.000 1.003 324 R HN 0.815 nan 8.270 nan 0.000 0.470 325 G N 0.000 108.819 108.800 0.031 0.000 5.446 325 G HA2 0.000 3.969 3.960 0.016 0.000 0.244 325 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 325 G CA 0.000 45.126 45.100 0.043 0.000 0.502 325 G HN 0.000 nan 8.290 nan 0.000 0.925