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 3p6y_1_F DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLEH 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.587 176.600 -0.022 0.000 1.382 34 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 34 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 35 R N 2.049 122.541 120.500 -0.014 0.000 2.347 35 R HA 0.275 4.615 4.340 0.000 0.000 0.304 35 R C -0.920 175.409 176.300 0.048 0.000 1.072 35 R CA 0.480 56.620 56.100 0.067 0.000 0.980 35 R CB 0.973 31.398 30.300 0.208 0.000 0.986 35 R HN 0.095 nan 8.270 nan 0.000 0.448 36 T N 5.121 119.692 114.554 0.029 0.000 2.756 36 T HA 0.449 4.799 4.350 0.000 0.000 0.290 36 T C 0.091 174.790 174.700 -0.001 0.000 0.985 36 T CA -0.490 61.602 62.100 -0.012 0.000 0.955 36 T CB 0.821 69.681 68.868 -0.012 0.000 0.930 36 T HN 0.250 nan 8.240 nan 0.000 0.451 37 I N 3.535 124.089 120.570 -0.027 0.000 2.436 37 I HA 0.355 4.525 4.170 0.000 0.000 0.289 37 I C 0.033 176.173 176.117 0.038 0.000 1.010 37 I CA -1.040 60.278 61.300 0.031 0.000 1.098 37 I CB 1.620 39.654 38.000 0.058 0.000 1.266 37 I HN 0.468 nan 8.210 nan 0.000 0.434 38 N N 6.640 125.342 118.700 0.002 0.000 2.458 38 N HA 0.439 5.179 4.740 0.000 0.000 0.270 38 N C -0.728 174.655 175.510 -0.212 0.000 1.102 38 N CA -0.106 52.852 53.050 -0.154 0.000 0.967 38 N CB 1.506 39.922 38.487 -0.118 0.000 1.078 38 N HN 0.450 nan 8.380 nan 0.000 0.471 39 L N 3.134 124.133 121.223 -0.374 0.000 2.346 39 L HA 0.480 4.820 4.340 0.000 0.000 0.276 39 L C -0.801 175.931 176.870 -0.230 0.000 1.006 39 L CA -0.857 53.864 54.840 -0.197 0.000 0.817 39 L CB 1.009 42.980 42.059 -0.148 0.000 1.272 39 L HN 0.404 nan 8.230 nan 0.000 0.421 40 Y N 1.614 122.121 120.300 0.346 0.000 2.549 40 Y HA 0.502 5.052 4.550 0.000 0.000 0.339 40 Y C -2.230 173.800 175.900 0.217 0.000 1.053 40 Y CA -2.722 55.556 58.100 0.297 0.000 1.105 40 Y CB 1.187 39.724 38.460 0.128 0.000 1.258 40 Y HN 0.383 nan 8.280 nan 0.000 0.478 41 P HA -0.005 nan 4.420 nan 0.000 0.272 41 P C 0.604 177.894 177.300 -0.017 0.000 1.223 41 P CA -0.249 62.720 63.100 -0.218 0.000 0.784 41 P CB 0.837 32.426 31.700 -0.185 0.000 0.923 42 L N 3.170 124.360 121.223 -0.054 0.000 2.081 42 L HA -0.185 4.155 4.340 0.000 0.000 0.212 42 L C 1.871 178.803 176.870 0.102 0.000 1.080 42 L CA 2.676 57.594 54.840 0.131 0.000 0.754 42 L CB -1.796 40.291 42.059 0.047 0.000 0.893 42 L HN 0.469 nan 8.230 nan 0.000 0.433 43 T N -4.347 110.186 114.554 -0.034 0.000 3.113 43 T HA -0.056 4.294 4.350 0.000 0.000 0.263 43 T C 1.638 176.231 174.700 -0.178 0.000 1.143 43 T CA 0.904 62.954 62.100 -0.083 0.000 1.090 43 T CB -0.632 68.194 68.868 -0.071 0.000 0.922 43 T HN 0.285 nan 8.240 nan 0.000 0.521 44 N N 0.690 119.223 118.700 -0.279 0.000 2.396 44 N HA 0.071 4.811 4.740 0.000 0.000 0.180 44 N C -0.615 174.483 175.510 -0.685 0.000 1.028 44 N CA 0.576 53.313 53.050 -0.522 0.000 0.893 44 N CB -0.192 37.858 38.487 -0.728 0.000 0.967 44 N HN 0.581 nan 8.380 nan 0.000 0.440 45 Y N -0.805 119.331 120.300 -0.274 0.000 2.341 45 Y HA 0.367 4.917 4.550 0.000 0.000 0.337 45 Y C 0.689 176.149 175.900 -0.734 0.000 1.014 45 Y CA -0.982 56.837 58.100 -0.468 0.000 1.111 45 Y CB 1.441 39.703 38.460 -0.330 0.000 1.194 45 Y HN -0.320 nan 8.280 nan 0.000 0.462 46 T N 3.748 117.991 114.554 -0.519 0.000 2.795 46 T HA 0.554 4.904 4.350 0.000 0.000 0.282 46 T C -1.230 173.232 174.700 -0.397 0.000 0.980 46 T CA -0.540 61.289 62.100 -0.450 0.000 1.012 46 T CB -0.024 68.703 68.868 -0.235 0.000 0.936 46 T HN 0.333 nan 8.240 nan 0.000 0.457 47 F N 4.282 124.296 119.950 0.106 0.000 2.307 47 F HA 0.518 5.045 4.527 0.001 0.000 0.369 47 F C 1.107 176.964 175.800 0.095 0.000 1.076 47 F CA -1.109 56.978 58.000 0.145 0.000 1.149 47 F CB 0.623 39.715 39.000 0.155 0.000 1.410 47 F HN 0.750 nan 8.300 nan 0.000 0.481 48 G N 1.124 110.064 108.800 0.233 0.000 2.516 48 G HA2 0.526 4.487 3.960 0.000 0.000 0.276 48 G HA3 0.526 4.487 3.960 0.000 0.000 0.276 48 G C -0.290 174.702 174.900 0.154 0.000 1.390 48 G CA -0.322 44.868 45.100 0.149 0.000 1.050 48 G HN 0.503 nan 8.290 nan 0.000 0.519 49 T N -2.458 112.159 114.554 0.104 0.000 2.906 49 T HA 0.721 5.071 4.350 0.000 0.000 0.295 49 T C -0.506 174.235 174.700 0.068 0.000 1.075 49 T CA -0.891 61.260 62.100 0.085 0.000 1.005 49 T CB 2.404 71.311 68.868 0.064 0.000 1.136 49 T HN 0.916 nan 8.240 nan 0.000 0.498 50 K N -0.225 120.209 120.400 0.057 0.000 2.430 50 K HA 0.611 4.931 4.320 0.000 0.000 0.268 50 K C -1.064 175.548 176.600 0.021 0.000 1.043 50 K CA -1.096 55.216 56.287 0.042 0.000 0.899 50 K CB 1.055 33.585 32.500 0.050 0.000 1.472 50 K HN 0.347 nan 8.250 nan 0.000 0.451 51 E N 1.673 121.879 120.200 0.011 0.000 2.413 51 E HA 0.133 4.483 4.350 0.000 0.000 0.263 51 E C -2.168 174.401 176.600 -0.052 0.000 1.015 51 E CA -1.565 54.828 56.400 -0.011 0.000 0.916 51 E CB 0.015 29.715 29.700 -0.001 0.000 0.947 51 E HN 0.366 nan 8.360 nan 0.000 0.440 52 P HA -0.015 nan 4.420 nan 0.000 0.267 52 P C -0.587 176.492 177.300 -0.368 0.000 1.201 52 P CA 0.034 62.961 63.100 -0.288 0.000 0.775 52 P CB 0.383 31.835 31.700 -0.414 0.000 0.854 53 L N 3.700 124.675 121.223 -0.413 0.000 2.404 53 L HA 0.436 4.777 4.340 0.000 0.000 0.272 53 L C -1.451 175.246 176.870 -0.289 0.000 0.980 53 L CA -0.510 54.185 54.840 -0.242 0.000 0.836 53 L CB 0.700 42.762 42.059 0.004 0.000 1.238 53 L HN 0.217 nan 8.230 nan 0.000 0.408 54 Y N 2.115 122.438 120.300 0.039 0.000 2.387 54 Y HA 0.497 5.047 4.550 0.000 0.000 0.330 54 Y C 0.434 176.349 175.900 0.026 0.000 1.133 54 Y CA -0.803 57.300 58.100 0.006 0.000 1.152 54 Y CB 1.151 39.593 38.460 -0.030 0.000 1.215 54 Y HN 0.493 nan 8.280 nan 0.000 0.466 55 E N 1.874 122.185 120.200 0.186 0.000 2.366 55 E HA 0.080 4.430 4.350 0.000 0.000 0.266 55 E C 0.399 177.035 176.600 0.060 0.000 1.051 55 E CA -0.399 56.060 56.400 0.099 0.000 0.884 55 E CB 1.035 30.771 29.700 0.061 0.000 1.006 55 E HN 0.664 nan 8.360 nan 0.000 0.417 56 K N 0.918 121.337 120.400 0.033 0.000 2.152 56 K HA -0.105 4.215 4.320 0.000 0.000 0.206 56 K C -0.061 176.530 176.600 -0.015 0.000 1.048 56 K CA 1.021 57.315 56.287 0.012 0.000 0.933 56 K CB 0.108 32.613 32.500 0.007 0.000 0.721 56 K HN 0.458 nan 8.250 nan 0.000 0.447 57 D N -0.467 119.913 120.400 -0.034 0.000 2.280 57 D HA 0.115 4.756 4.640 0.000 0.000 0.236 57 D C 0.579 176.834 176.300 -0.076 0.000 1.082 57 D CA 0.060 54.021 54.000 -0.065 0.000 0.834 57 D CB 1.809 42.549 40.800 -0.100 0.000 1.100 57 D HN 0.100 nan 8.370 nan 0.000 0.486 58 S N 1.290 116.943 115.700 -0.078 0.000 2.496 58 S HA 0.056 4.526 4.470 0.000 0.000 0.224 58 S C 0.986 175.526 174.600 -0.099 0.000 0.996 58 S CA 0.550 58.697 58.200 -0.089 0.000 0.927 58 S CB 0.111 63.258 63.200 -0.088 0.000 0.774 58 S HN 0.454 nan 8.310 nan 0.000 0.524 59 S N -1.297 114.343 115.700 -0.100 0.000 2.661 59 S HA 0.603 5.073 4.470 0.000 0.000 0.285 59 S C 0.711 175.235 174.600 -0.127 0.000 1.138 59 S CA -0.113 58.027 58.200 -0.100 0.000 0.855 59 S CB 1.268 64.427 63.200 -0.068 0.000 1.136 59 S HN 0.068 nan 8.310 nan 0.000 0.484 60 V N 1.339 121.185 119.914 -0.113 0.000 2.358 60 V HA -0.067 4.053 4.120 0.000 0.000 0.246 60 V C 2.995 179.035 176.094 -0.089 0.000 1.047 60 V CA 2.362 64.582 62.300 -0.134 0.000 1.035 60 V CB -1.630 30.179 31.823 -0.023 0.000 0.658 60 V HN 1.013 nan 8.190 nan 0.000 0.452 61 A N -0.050 122.778 122.820 0.012 0.000 1.969 61 A HA -0.008 4.312 4.320 0.000 0.000 0.218 61 A C 2.338 179.939 177.584 0.028 0.000 1.169 61 A CA 1.825 53.909 52.037 0.079 0.000 0.635 61 A CB -0.561 18.471 19.000 0.053 0.000 0.810 61 A HN 0.565 nan 8.150 nan 0.000 0.445 62 A N -0.591 122.206 122.820 -0.040 0.000 2.016 62 A HA 0.180 4.500 4.320 0.000 0.000 0.217 62 A C 2.399 179.932 177.584 -0.086 0.000 1.162 62 A CA 1.747 53.754 52.037 -0.051 0.000 0.662 62 A CB -0.703 18.263 19.000 -0.057 0.000 0.812 62 A HN 0.634 nan 8.150 nan 0.000 0.450 63 R N -0.802 119.585 120.500 -0.189 0.000 2.066 63 R HA -0.045 4.295 4.340 0.000 0.000 0.232 63 R C 1.800 177.958 176.300 -0.238 0.000 1.131 63 R CA 1.879 57.807 56.100 -0.287 0.000 0.955 63 R CB -1.565 28.432 30.300 -0.506 0.000 0.851 63 R HN 0.562 nan 8.270 nan 0.000 0.432 64 F N 0.769 120.731 119.950 0.021 0.000 2.367 64 F HA 0.031 4.558 4.527 0.000 0.000 0.298 64 F C 2.656 178.414 175.800 -0.071 0.000 1.094 64 F CA 1.080 59.099 58.000 0.030 0.000 1.409 64 F CB -0.424 38.609 39.000 0.056 0.000 1.064 64 F HN 0.258 nan 8.300 nan 0.000 0.528 65 Q N 1.199 121.043 119.800 0.074 0.000 2.020 65 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 65 Q C 2.402 178.381 176.000 -0.034 0.000 0.982 65 Q CA 1.796 57.591 55.803 -0.012 0.000 0.838 65 Q CB -0.322 28.411 28.738 -0.008 0.000 0.899 65 Q HN 0.317 nan 8.270 nan 0.000 0.423 66 R N -0.780 119.713 120.500 -0.012 0.000 2.120 66 R HA -0.096 4.244 4.340 0.000 0.000 0.234 66 R C 2.298 178.622 176.300 0.039 0.000 1.123 66 R CA 1.498 57.601 56.100 0.004 0.000 0.975 66 R CB -0.235 30.066 30.300 0.001 0.000 0.866 66 R HN 0.435 nan 8.270 nan 0.000 0.446 67 M N 0.146 119.787 119.600 0.070 0.000 2.132 67 M HA -0.168 4.313 4.480 0.000 0.000 0.263 67 M C 2.026 178.416 176.300 0.150 0.000 1.065 67 M CA 1.710 57.123 55.300 0.187 0.000 1.122 67 M CB 0.027 32.835 32.600 0.346 0.000 1.365 67 M HN 0.128 nan 8.290 nan 0.000 0.411 68 R N -0.116 120.229 120.500 -0.259 0.000 2.096 68 R HA -0.146 4.194 4.340 0.000 0.000 0.235 68 R C 1.912 178.178 176.300 -0.056 0.000 1.127 68 R CA 1.715 57.485 56.100 -0.549 0.000 0.968 68 R CB -0.445 29.362 30.300 -0.822 0.000 0.861 68 R HN 0.557 nan 8.270 nan 0.000 0.440 69 E N 0.849 121.035 120.200 -0.023 0.000 2.072 69 E HA -0.167 4.183 4.350 0.000 0.000 0.191 69 E C 1.840 178.492 176.600 0.087 0.000 0.985 69 E CA 0.980 57.398 56.400 0.030 0.000 0.801 69 E CB 0.020 29.725 29.700 0.008 0.000 0.750 69 E HN 0.430 nan 8.360 nan 0.000 0.452 70 E N 0.112 120.381 120.200 0.116 0.000 2.208 70 E HA -0.132 4.218 4.350 0.000 0.000 0.193 70 E C 1.716 178.424 176.600 0.180 0.000 0.988 70 E CA 0.335 56.812 56.400 0.127 0.000 0.828 70 E CB -0.066 29.708 29.700 0.124 0.000 0.763 70 E HN 0.162 nan 8.360 nan 0.000 0.478 71 F N 2.360 122.389 119.950 0.131 0.000 2.113 71 F HA -0.173 4.354 4.527 0.001 0.000 0.297 71 F C 1.502 177.381 175.800 0.130 0.000 1.103 71 F CA 1.520 59.629 58.000 0.181 0.000 1.248 71 F CB 0.091 39.302 39.000 0.352 0.000 0.999 71 F HN -0.108 nan 8.300 nan 0.000 0.475 72 D N 0.295 120.821 120.400 0.210 0.000 2.350 72 D HA -0.033 4.607 4.640 0.000 0.000 0.216 72 D C 2.136 178.437 176.300 0.002 0.000 0.968 72 D CA 1.382 55.439 54.000 0.094 0.000 0.894 72 D CB -0.268 40.615 40.800 0.138 0.000 0.909 72 D HN 0.497 nan 8.370 nan 0.000 0.520 73 K N 0.614 121.014 120.400 0.001 0.000 2.240 73 K HA 0.250 4.570 4.320 0.000 0.000 0.202 73 K C 1.823 178.403 176.600 -0.034 0.000 1.053 73 K CA 0.737 57.019 56.287 -0.008 0.000 0.973 73 K CB -0.439 32.070 32.500 0.015 0.000 0.924 73 K HN 0.343 nan 8.250 nan 0.000 0.477 74 I N -4.041 116.506 120.570 -0.039 0.000 4.147 74 I HA 0.552 4.722 4.170 0.000 0.000 0.329 74 I C 0.949 177.015 176.117 -0.084 0.000 1.424 74 I CA 0.052 61.328 61.300 -0.041 0.000 1.127 74 I CB 0.778 38.778 38.000 0.000 0.000 1.128 74 I HN 0.467 nan 8.210 nan 0.000 0.417 75 G N 2.577 111.251 108.800 -0.211 0.000 2.527 75 G HA2 -0.268 3.692 3.960 0.000 0.000 0.227 75 G HA3 -0.268 3.692 3.960 0.000 0.000 0.227 75 G C -0.288 174.506 174.900 -0.176 0.000 1.291 75 G CA 0.011 44.880 45.100 -0.385 0.000 0.904 75 G HN 0.459 nan 8.290 nan 0.000 0.577 76 M N 1.246 120.844 119.600 -0.004 0.000 2.238 76 M HA 0.345 4.825 4.480 0.000 0.000 0.350 76 M C 0.938 177.373 176.300 0.225 0.000 1.321 76 M CA -0.223 55.246 55.300 0.282 0.000 1.097 76 M CB 0.343 33.116 32.600 0.289 0.000 1.713 76 M HN 0.667 nan 8.290 nan 0.000 0.455 77 R N 4.918 125.576 120.500 0.262 0.000 2.389 77 R HA 0.247 4.587 4.340 0.000 0.000 0.295 77 R C -0.989 175.392 176.300 0.134 0.000 1.075 77 R CA -0.078 56.128 56.100 0.177 0.000 1.005 77 R CB 0.640 31.046 30.300 0.176 0.000 0.987 77 R HN 0.752 nan 8.270 nan 0.000 0.452 78 R N 2.755 123.305 120.500 0.083 0.000 2.343 78 R HA 0.294 4.634 4.340 0.000 0.000 0.320 78 R C -0.838 175.447 176.300 -0.026 0.000 0.956 78 R CA -0.566 55.547 56.100 0.023 0.000 0.836 78 R CB 2.213 32.539 30.300 0.044 0.000 1.151 78 R HN 0.563 nan 8.270 nan 0.000 0.450 79 T N 2.012 116.510 114.554 -0.093 0.000 2.885 79 T HA 0.505 4.855 4.350 0.000 0.000 0.285 79 T C -0.376 174.261 174.700 -0.105 0.000 1.019 79 T CA -0.783 61.268 62.100 -0.081 0.000 1.010 79 T CB 1.879 70.703 68.868 -0.073 0.000 1.022 79 T HN 0.402 nan 8.240 nan 0.000 0.466 80 V N -0.230 119.652 119.914 -0.054 0.000 2.789 80 V HA 0.817 4.938 4.120 0.000 0.000 0.311 80 V C -1.034 175.045 176.094 -0.025 0.000 1.073 80 V CA -0.945 61.357 62.300 0.003 0.000 0.921 80 V CB 2.064 33.933 31.823 0.077 0.000 1.009 80 V HN 0.922 nan 8.190 nan 0.000 0.426 81 E N 2.076 122.274 120.200 -0.003 0.000 2.308 81 E HA 0.630 4.980 4.350 0.000 0.000 0.275 81 E C -0.472 176.111 176.600 -0.029 0.000 0.890 81 E CA -0.705 55.658 56.400 -0.061 0.000 0.754 81 E CB 2.604 32.240 29.700 -0.108 0.000 1.207 81 E HN 1.113 nan 8.360 nan 0.000 0.426 82 G N 0.741 109.480 108.800 -0.101 0.000 2.371 82 G HA2 0.459 4.420 3.960 0.000 0.000 0.326 82 G HA3 0.459 4.420 3.960 0.000 0.000 0.326 82 G C -0.534 174.292 174.900 -0.123 0.000 1.127 82 G CA -0.431 44.607 45.100 -0.102 0.000 0.885 82 G HN 0.247 nan 8.290 nan 0.000 0.477 83 V N 3.534 123.401 119.914 -0.078 0.000 2.257 83 V HA 0.201 4.322 4.120 0.000 0.000 0.269 83 V C -0.302 175.737 176.094 -0.092 0.000 1.040 83 V CA -0.626 61.620 62.300 -0.089 0.000 0.813 83 V CB 0.606 32.400 31.823 -0.048 0.000 1.065 83 V HN 0.489 nan 8.190 nan 0.000 0.457 84 L N 6.176 127.323 121.223 -0.128 0.000 2.315 84 L HA 0.424 4.764 4.340 0.000 0.000 0.283 84 L C -0.030 176.780 176.870 -0.099 0.000 1.089 84 L CA 0.612 55.385 54.840 -0.112 0.000 0.833 84 L CB 0.581 42.539 42.059 -0.169 0.000 1.170 84 L HN 0.438 nan 8.230 nan 0.000 0.442 85 I N 4.729 125.254 120.570 -0.075 0.000 2.362 85 I HA 0.465 4.635 4.170 0.000 0.000 0.289 85 I C 0.281 176.381 176.117 -0.028 0.000 0.994 85 I CA -0.758 60.487 61.300 -0.093 0.000 1.158 85 I CB 1.440 39.323 38.000 -0.195 0.000 1.315 85 I HN 0.416 nan 8.210 nan 0.000 0.451 86 V N 2.762 122.686 119.914 0.017 0.000 3.352 86 V HA 0.723 4.843 4.120 0.000 0.000 0.299 86 V C -0.794 175.381 176.094 0.135 0.000 1.228 86 V CA -0.429 61.941 62.300 0.117 0.000 1.017 86 V CB 1.741 33.646 31.823 0.138 0.000 1.237 86 V HN 0.936 nan 8.190 nan 0.000 0.472 87 H N -1.766 117.317 119.070 0.022 0.000 3.012 87 H HA 0.801 5.357 4.556 0.000 0.000 0.367 87 H C -1.307 173.872 175.328 -0.248 0.000 1.211 87 H CA -0.657 55.380 56.048 -0.019 0.000 1.139 87 H CB 1.985 31.864 29.762 0.194 0.000 1.838 87 H HN 0.766 nan 8.280 nan 0.000 0.550 88 E N 1.288 121.165 120.200 -0.539 0.000 2.272 88 E HA 0.200 4.550 4.350 0.000 0.000 0.269 88 E C -0.953 175.523 176.600 -0.206 0.000 0.877 88 E CA -1.098 54.898 56.400 -0.674 0.000 0.755 88 E CB 1.637 30.808 29.700 -0.880 0.000 1.192 88 E HN 0.967 nan 8.360 nan 0.000 0.422 89 H N 1.820 120.904 119.070 0.023 0.000 2.741 89 H HA -0.201 4.356 4.556 0.000 0.000 0.305 89 H C -0.451 174.893 175.328 0.027 0.000 1.169 89 H CA 0.761 56.847 56.048 0.063 0.000 1.144 89 H CB -1.408 28.386 29.762 0.054 0.000 1.397 89 H HN 0.604 nan 8.280 nan 0.000 0.409 90 R N -2.254 118.323 120.500 0.129 0.000 3.423 90 R HA -0.167 4.173 4.340 0.000 0.000 0.271 90 R C -0.876 174.968 176.300 -0.759 0.000 1.093 90 R CA 0.910 56.661 56.100 -0.582 0.000 0.730 90 R CB -1.276 28.714 30.300 -0.517 0.000 1.190 90 R HN 0.367 nan 8.270 nan 0.000 0.437 91 L N -0.607 120.523 121.223 -0.155 0.000 2.505 91 L HA 0.534 4.875 4.340 0.000 0.000 0.266 91 L C -2.578 174.492 176.870 0.332 0.000 0.954 91 L CA -1.963 52.919 54.840 0.069 0.000 0.852 91 L CB 2.024 44.199 42.059 0.194 0.000 1.282 91 L HN -0.250 nan 8.230 nan 0.000 0.403 92 P HA 0.203 nan 4.420 nan 0.000 0.265 92 P C -1.550 175.843 177.300 0.156 0.000 1.193 92 P CA 0.273 63.453 63.100 0.132 0.000 0.765 92 P CB 0.309 31.925 31.700 -0.139 0.000 0.823 93 H N 0.325 119.338 119.070 -0.096 0.000 2.609 93 H HA 0.380 4.936 4.556 0.000 0.000 0.344 93 H C -0.638 174.601 175.328 -0.149 0.000 1.040 93 H CA -0.716 55.254 56.048 -0.130 0.000 1.216 93 H CB 0.974 30.681 29.762 -0.092 0.000 1.529 93 H HN 0.010 nan 8.280 nan 0.000 0.519 94 V N 5.095 124.932 119.914 -0.128 0.000 2.432 94 V HA 0.144 4.264 4.120 0.000 0.000 0.275 94 V C 0.344 176.349 176.094 -0.148 0.000 1.043 94 V CA -0.658 61.551 62.300 -0.152 0.000 0.925 94 V CB 0.681 32.379 31.823 -0.207 0.000 0.985 94 V HN 0.571 nan 8.190 nan 0.000 0.466 95 L N 6.695 127.838 121.223 -0.134 0.000 2.360 95 L HA 0.440 4.781 4.340 0.000 0.000 0.276 95 L C -0.361 176.404 176.870 -0.174 0.000 1.121 95 L CA 0.159 54.908 54.840 -0.152 0.000 0.845 95 L CB 0.263 42.213 42.059 -0.181 0.000 1.143 95 L HN 0.439 nan 8.230 nan 0.000 0.452 96 L N 4.345 125.484 121.223 -0.141 0.000 2.371 96 L HA 0.543 4.883 4.340 0.000 0.000 0.262 96 L C -0.636 176.198 176.870 -0.061 0.000 1.006 96 L CA -0.722 54.062 54.840 -0.094 0.000 0.818 96 L CB 2.402 44.450 42.059 -0.019 0.000 1.354 96 L HN 0.432 nan 8.230 nan 0.000 0.415 97 L N 2.267 123.434 121.223 -0.094 0.000 2.265 97 L HA 0.399 4.739 4.340 0.000 0.000 0.288 97 L C -0.106 176.770 176.870 0.010 0.000 1.058 97 L CA -0.020 54.757 54.840 -0.106 0.000 0.809 97 L CB 1.181 43.043 42.059 -0.328 0.000 1.179 97 L HN 0.579 nan 8.230 nan 0.000 0.429 98 Q N 4.283 124.105 119.800 0.037 0.000 2.314 98 Q HA 0.459 4.799 4.340 0.000 0.000 0.259 98 Q C -1.328 174.680 176.000 0.013 0.000 0.951 98 Q CA -0.514 55.215 55.803 -0.125 0.000 0.909 98 Q CB 1.582 30.195 28.738 -0.208 0.000 1.236 98 Q HN 0.602 nan 8.270 nan 0.000 0.444 99 L N 5.543 126.786 121.223 0.034 0.000 2.295 99 L HA 0.543 4.883 4.340 0.000 0.000 0.281 99 L C 0.332 177.177 176.870 -0.042 0.000 1.018 99 L CA 0.341 55.203 54.840 0.037 0.000 0.841 99 L CB 0.585 42.723 42.059 0.132 0.000 1.218 99 L HN 1.045 nan 8.230 nan 0.000 0.424 100 G N 2.903 111.652 108.800 -0.084 0.000 2.498 100 G HA2 -0.313 3.647 3.960 0.000 0.000 0.245 100 G HA3 -0.313 3.647 3.960 0.000 0.000 0.245 100 G C 0.429 175.255 174.900 -0.124 0.000 1.204 100 G CA 0.189 45.238 45.100 -0.086 0.000 0.933 100 G HN 0.501 nan 8.290 nan 0.000 0.574 101 T N 0.088 114.579 114.554 -0.104 0.000 3.021 101 T HA 0.201 4.551 4.350 0.000 0.000 0.245 101 T C 2.491 177.102 174.700 -0.149 0.000 1.028 101 T CA 2.749 64.790 62.100 -0.098 0.000 1.139 101 T CB -0.256 68.587 68.868 -0.042 0.000 0.884 101 T HN 1.414 nan 8.240 nan 0.000 0.457 102 T N -0.907 113.571 114.554 -0.126 0.000 3.018 102 T HA 0.307 4.657 4.350 0.000 0.000 0.246 102 T C 0.339 174.966 174.700 -0.121 0.000 1.026 102 T CA -0.428 61.626 62.100 -0.077 0.000 1.081 102 T CB -0.462 68.409 68.868 0.005 0.000 0.970 102 T HN 0.180 nan 8.240 nan 0.000 0.475 103 F N 2.717 122.494 119.950 -0.289 0.000 2.404 103 F HA 0.592 5.120 4.527 0.000 0.000 0.359 103 F C -1.193 174.423 175.800 -0.307 0.000 1.134 103 F CA -2.313 55.572 58.000 -0.193 0.000 1.160 103 F CB -0.024 38.911 39.000 -0.109 0.000 1.186 103 F HN -0.012 nan 8.300 nan 0.000 0.526 104 F N 5.290 124.913 119.950 -0.544 0.000 2.450 104 F HA 0.540 5.067 4.527 0.000 0.000 0.332 104 F C -0.352 175.029 175.800 -0.699 0.000 1.093 104 F CA -0.742 57.011 58.000 -0.412 0.000 1.003 104 F CB 1.762 40.714 39.000 -0.080 0.000 1.151 104 F HN 0.385 nan 8.300 nan 0.000 0.474 105 K N 1.924 122.158 120.400 -0.277 0.000 2.532 105 K HA 0.710 5.031 4.320 0.000 0.000 0.265 105 K C -1.814 174.673 176.600 -0.188 0.000 0.948 105 K CA -0.906 55.214 56.287 -0.279 0.000 0.842 105 K CB 1.788 34.145 32.500 -0.239 0.000 1.392 105 K HN 0.564 nan 8.250 nan 0.000 0.436 106 L N 2.136 123.245 121.223 -0.189 0.000 2.436 106 L HA 0.393 4.733 4.340 0.000 0.000 0.265 106 L C -1.886 174.856 176.870 -0.213 0.000 1.168 106 L CA -2.037 52.687 54.840 -0.194 0.000 0.815 106 L CB 0.387 42.338 42.059 -0.181 0.000 1.109 106 L HN 0.599 nan 8.230 nan 0.000 0.462 107 P HA 0.281 nan 4.420 nan 0.000 0.271 107 P C -0.199 176.963 177.300 -0.230 0.000 1.220 107 P CA 0.162 63.099 63.100 -0.271 0.000 0.768 107 P CB 1.204 32.706 31.700 -0.331 0.000 0.848 108 G N 0.698 109.378 108.800 -0.201 0.000 2.343 108 G HA2 0.535 4.495 3.960 0.000 0.000 0.289 108 G HA3 0.535 4.495 3.960 0.000 0.000 0.289 108 G C -1.059 173.773 174.900 -0.114 0.000 1.295 108 G CA 0.054 45.061 45.100 -0.155 0.000 0.869 108 G HN 0.773 nan 8.290 nan 0.000 0.522 109 G N -1.212 107.537 108.800 -0.084 0.000 2.341 109 G HA2 0.655 4.615 3.960 0.000 0.000 0.299 109 G HA3 0.655 4.615 3.960 0.000 0.000 0.299 109 G C -1.235 173.641 174.900 -0.040 0.000 1.274 109 G CA 0.254 45.321 45.100 -0.055 0.000 0.853 109 G HN 1.243 nan 8.290 nan 0.000 0.493 110 E N 0.036 120.224 120.200 -0.021 0.000 2.216 110 E HA 0.600 4.950 4.350 0.000 0.000 0.279 110 E C -0.477 176.120 176.600 -0.005 0.000 0.997 110 E CA -0.774 55.621 56.400 -0.008 0.000 0.817 110 E CB 1.968 31.674 29.700 0.012 0.000 1.096 110 E HN 0.396 nan 8.360 nan 0.000 0.393 111 L N 2.887 124.110 121.223 -0.001 0.000 2.426 111 L HA 0.160 4.500 4.340 0.000 0.000 0.271 111 L C 0.363 177.242 176.870 0.014 0.000 1.169 111 L CA -0.273 54.569 54.840 0.003 0.000 0.836 111 L CB 0.170 42.234 42.059 0.008 0.000 1.112 111 L HN 0.607 nan 8.230 nan 0.000 0.465 112 N N 3.007 121.714 118.700 0.012 0.000 2.503 112 N HA 0.184 4.925 4.740 0.000 0.000 0.267 112 N C -2.394 173.129 175.510 0.021 0.000 1.214 112 N CA -1.147 51.913 53.050 0.017 0.000 0.959 112 N CB 0.272 38.767 38.487 0.013 0.000 1.142 112 N HN 0.423 nan 8.380 nan 0.000 0.455 113 P HA 0.008 nan 4.420 nan 0.000 0.262 113 P C 0.620 177.933 177.300 0.021 0.000 1.199 113 P CA 0.620 63.734 63.100 0.024 0.000 0.763 113 P CB 0.395 32.108 31.700 0.021 0.000 0.790 114 G N 2.064 110.879 108.800 0.025 0.000 2.176 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.232 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.232 114 G C 0.096 175.009 174.900 0.022 0.000 0.986 114 G CA -0.097 45.017 45.100 0.023 0.000 0.643 114 G HN 0.610 nan 8.290 nan 0.000 0.522 115 E N 0.734 120.946 120.200 0.020 0.000 2.366 115 E HA 0.432 4.783 4.350 0.000 0.000 0.266 115 E C -0.145 176.463 176.600 0.015 0.000 1.051 115 E CA -0.473 55.935 56.400 0.013 0.000 0.884 115 E CB 0.482 30.187 29.700 0.007 0.000 1.006 115 E HN 0.226 nan 8.360 nan 0.000 0.417 116 D N 2.301 122.705 120.400 0.006 0.000 2.345 116 D HA -0.014 4.626 4.640 0.000 0.000 0.247 116 D C 0.597 176.886 176.300 -0.018 0.000 1.108 116 D CA 0.320 54.321 54.000 0.002 0.000 0.894 116 D CB 0.982 41.778 40.800 -0.006 0.000 1.203 116 D HN 0.438 nan 8.370 nan 0.000 0.430 117 E N 1.501 121.697 120.200 -0.007 0.000 2.058 117 E HA -0.167 4.183 4.350 0.000 0.000 0.194 117 E C 1.930 178.421 176.600 -0.181 0.000 0.997 117 E CA 1.171 57.558 56.400 -0.022 0.000 0.801 117 E CB 0.073 29.835 29.700 0.103 0.000 0.746 117 E HN 0.359 nan 8.360 nan 0.000 0.450 118 V N 1.571 121.331 119.914 -0.256 0.000 2.323 118 V HA -0.188 3.932 4.120 0.000 0.000 0.244 118 V C 2.166 178.139 176.094 -0.202 0.000 1.041 118 V CA 1.544 63.624 62.300 -0.367 0.000 1.025 118 V CB -0.452 31.188 31.823 -0.305 0.000 0.656 118 V HN 0.173 nan 8.190 nan 0.000 0.451 119 E N 0.886 121.019 120.200 -0.111 0.000 2.110 119 E HA -0.161 4.189 4.350 0.000 0.000 0.193 119 E C 2.337 178.903 176.600 -0.058 0.000 0.988 119 E CA 1.506 57.871 56.400 -0.059 0.000 0.804 119 E CB -0.611 29.072 29.700 -0.029 0.000 0.745 119 E HN 0.626 nan 8.360 nan 0.000 0.458 120 G N 1.332 110.090 108.800 -0.069 0.000 2.402 120 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 120 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 120 G C 1.622 176.467 174.900 -0.091 0.000 1.162 120 G CA 0.634 45.698 45.100 -0.060 0.000 0.777 120 G HN 0.217 nan 8.290 nan 0.000 0.539 121 L N 0.608 121.747 121.223 -0.141 0.000 2.056 121 L HA 0.122 4.462 4.340 0.000 0.000 0.207 121 L C 2.721 179.446 176.870 -0.241 0.000 1.078 121 L CA 1.874 56.600 54.840 -0.190 0.000 0.749 121 L CB -0.567 41.350 42.059 -0.237 0.000 0.901 121 L HN 0.132 nan 8.230 nan 0.000 0.433 122 K N -0.701 119.587 120.400 -0.185 0.000 2.032 122 K HA -0.254 4.066 4.320 0.000 0.000 0.209 122 K C 2.272 178.855 176.600 -0.027 0.000 1.048 122 K CA 1.920 58.144 56.287 -0.105 0.000 0.927 122 K CB -0.365 32.179 32.500 0.073 0.000 0.712 122 K HN 0.305 nan 8.250 nan 0.000 0.441 123 R N 1.348 121.840 120.500 -0.012 0.000 2.094 123 R HA -0.178 4.163 4.340 0.000 0.000 0.239 123 R C 2.237 178.523 176.300 -0.024 0.000 1.137 123 R CA 1.587 57.693 56.100 0.010 0.000 0.943 123 R CB -0.419 29.880 30.300 -0.002 0.000 0.850 123 R HN 0.134 nan 8.270 nan 0.000 0.433 124 L N 0.250 121.422 121.223 -0.085 0.000 2.083 124 L HA -0.197 4.143 4.340 0.000 0.000 0.209 124 L C 2.747 179.519 176.870 -0.164 0.000 1.083 124 L CA 1.025 55.800 54.840 -0.109 0.000 0.752 124 L CB -0.309 41.676 42.059 -0.124 0.000 0.899 124 L HN 0.303 nan 8.230 nan 0.000 0.433 125 M N -0.802 118.618 119.600 -0.299 0.000 2.117 125 M HA -0.165 4.315 4.480 0.000 0.000 0.262 125 M C 2.367 178.613 176.300 -0.090 0.000 1.065 125 M CA 1.899 56.901 55.300 -0.498 0.000 1.114 125 M CB -1.385 30.402 32.600 -1.355 0.000 1.361 125 M HN 0.260 nan 8.290 nan 0.000 0.408 126 T N 0.106 114.756 114.554 0.161 0.000 2.777 126 T HA -0.135 4.216 4.350 0.000 0.000 0.266 126 T C 1.725 176.515 174.700 0.149 0.000 1.040 126 T CA 1.297 63.588 62.100 0.318 0.000 1.141 126 T CB -0.237 68.802 68.868 0.285 0.000 0.868 126 T HN 0.456 nan 8.240 nan 0.000 0.444 127 E N 0.428 120.666 120.200 0.063 0.000 2.097 127 E HA -0.121 4.229 4.350 0.000 0.000 0.196 127 E C 2.005 178.613 176.600 0.014 0.000 1.000 127 E CA 1.185 57.602 56.400 0.029 0.000 0.804 127 E CB -0.228 29.472 29.700 -0.001 0.000 0.740 127 E HN 0.522 nan 8.360 nan 0.000 0.454 128 I N -0.521 120.036 120.570 -0.023 0.000 2.729 128 I HA -0.102 4.068 4.170 0.000 0.000 0.256 128 I C 1.965 178.063 176.117 -0.031 0.000 1.115 128 I CA 0.600 61.859 61.300 -0.068 0.000 1.446 128 I CB 0.260 38.159 38.000 -0.169 0.000 1.176 128 I HN 0.000 nan 8.210 nan 0.000 0.446 129 L N -0.021 121.212 121.223 0.017 0.000 2.672 129 L HA 0.334 4.674 4.340 0.000 0.000 0.236 129 L C 1.292 178.357 176.870 0.325 0.000 1.092 129 L CA -0.299 54.602 54.840 0.102 0.000 0.887 129 L CB 0.036 42.058 42.059 -0.061 0.000 1.168 129 L HN 0.154 nan 8.230 nan 0.000 0.502 130 G N 1.663 110.682 108.800 0.365 0.000 2.391 130 G HA2 0.063 4.023 3.960 0.000 0.000 0.234 130 G HA3 0.063 4.023 3.960 0.000 0.000 0.234 130 G C 0.208 175.238 174.900 0.218 0.000 1.284 130 G CA -0.281 45.033 45.100 0.357 0.000 0.873 130 G HN 0.372 nan 8.290 nan 0.000 0.549 131 R N 1.788 122.380 120.500 0.152 0.000 2.679 131 R HA 0.155 4.496 4.340 0.000 0.000 0.268 131 R C 0.036 176.370 176.300 0.057 0.000 1.044 131 R CA -0.145 56.005 56.100 0.083 0.000 1.105 131 R CB 0.745 31.048 30.300 0.005 0.000 0.989 131 R HN 0.397 nan 8.270 nan 0.000 0.447 132 Q N 1.486 121.313 119.800 0.046 0.000 2.241 132 Q HA 0.028 4.369 4.340 0.000 0.000 0.296 132 Q C -0.642 175.369 176.000 0.017 0.000 0.889 132 Q CA 0.068 55.892 55.803 0.036 0.000 1.089 132 Q CB 0.886 29.649 28.738 0.043 0.000 1.195 132 Q HN 0.836 nan 8.270 nan 0.000 0.451 133 D N -2.397 118.005 120.400 0.004 0.000 2.556 133 D HA 0.120 4.760 4.640 0.000 0.000 0.237 133 D C 1.079 177.371 176.300 -0.013 0.000 1.296 133 D CA 0.357 54.353 54.000 -0.006 0.000 0.807 133 D CB 0.441 41.232 40.800 -0.014 0.000 1.084 133 D HN 0.244 nan 8.370 nan 0.000 0.510 134 G N 0.178 108.971 108.800 -0.011 0.000 2.199 134 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 134 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 134 G C 0.190 175.074 174.900 -0.026 0.000 0.982 134 G CA 0.291 45.382 45.100 -0.015 0.000 0.632 134 G HN 0.388 nan 8.290 nan 0.000 0.529 135 V N 2.829 122.721 119.914 -0.037 0.000 2.546 135 V HA 0.520 4.641 4.120 0.000 0.000 0.284 135 V C 1.145 177.201 176.094 -0.063 0.000 1.050 135 V CA -0.811 61.457 62.300 -0.052 0.000 0.981 135 V CB 1.752 33.536 31.823 -0.065 0.000 0.990 135 V HN 0.412 nan 8.190 nan 0.000 0.474 136 L N 5.402 126.584 121.223 -0.068 0.000 2.418 136 L HA 0.331 4.672 4.340 0.000 0.000 0.274 136 L C -0.058 176.733 176.870 -0.130 0.000 1.135 136 L CA 0.344 55.135 54.840 -0.082 0.000 0.870 136 L CB 0.851 42.871 42.059 -0.065 0.000 1.154 136 L HN 0.947 nan 8.230 nan 0.000 0.462 137 Q N 3.867 123.558 119.800 -0.181 0.000 2.368 137 Q HA 0.419 4.760 4.340 0.000 0.000 0.263 137 Q C -0.589 175.150 176.000 -0.435 0.000 1.009 137 Q CA -0.375 55.241 55.803 -0.313 0.000 0.818 137 Q CB 1.227 29.745 28.738 -0.368 0.000 1.239 137 Q HN 0.839 nan 8.270 nan 0.000 0.464 138 D N 3.079 123.262 120.400 -0.362 0.000 2.264 138 D HA 0.321 4.961 4.640 0.000 0.000 0.249 138 D C -1.338 174.735 176.300 -0.379 0.000 1.070 138 D CA -0.337 53.491 54.000 -0.287 0.000 0.912 138 D CB 0.658 41.387 40.800 -0.118 0.000 1.193 138 D HN 0.570 nan 8.370 nan 0.000 0.427 139 W N 0.652 121.964 121.300 0.019 0.000 2.429 139 W HA 0.467 5.127 4.660 0.000 0.000 0.314 139 W C -0.514 176.008 176.519 0.004 0.000 1.062 139 W CA -0.936 56.419 57.345 0.018 0.000 1.211 139 W CB 1.943 31.400 29.460 -0.004 0.000 1.305 139 W HN 0.346 nan 8.180 nan 0.000 0.476 140 V N 6.029 126.099 119.914 0.261 0.000 2.320 140 V HA 0.333 4.453 4.120 0.000 0.000 0.265 140 V C -0.136 176.039 176.094 0.134 0.000 1.048 140 V CA -0.595 61.797 62.300 0.154 0.000 0.865 140 V CB -0.051 31.843 31.823 0.118 0.000 1.043 140 V HN 0.407 nan 8.190 nan 0.000 0.474 141 I N 4.077 124.695 120.570 0.081 0.000 2.411 141 I HA 0.486 4.656 4.170 0.000 0.000 0.284 141 I C 0.049 176.179 176.117 0.021 0.000 1.012 141 I CA 0.000 61.315 61.300 0.024 0.000 1.119 141 I CB 1.892 39.834 38.000 -0.097 0.000 1.261 141 I HN 0.441 nan 8.210 nan 0.000 0.448 142 D N 2.711 123.165 120.400 0.089 0.000 2.449 142 D HA 0.136 4.777 4.640 0.000 0.000 0.255 142 D C -0.376 176.043 176.300 0.199 0.000 1.121 142 D CA 0.434 54.503 54.000 0.115 0.000 0.830 142 D CB 1.040 41.898 40.800 0.097 0.000 1.280 142 D HN 0.406 nan 8.370 nan 0.000 0.522 143 D N 0.787 121.348 120.400 0.269 0.000 2.620 143 D HA 0.132 4.772 4.640 0.000 0.000 0.252 143 D C -0.552 175.940 176.300 0.321 0.000 1.207 143 D CA -0.344 53.835 54.000 0.298 0.000 0.884 143 D CB 2.450 43.440 40.800 0.317 0.000 1.262 143 D HN -0.042 nan 8.370 nan 0.000 0.552 144 C N 3.565 122.983 119.300 0.198 0.000 2.585 144 C HA 0.387 4.848 4.460 0.000 0.000 0.406 144 C C 1.779 176.753 174.990 -0.026 0.000 1.312 144 C CA -0.335 58.594 59.018 -0.148 0.000 1.924 144 C CB -1.265 26.323 27.740 -0.254 0.000 2.578 144 C HN 0.716 nan 8.230 nan 0.000 0.580 145 I N 3.575 124.107 120.570 -0.062 0.000 4.240 145 I HA 0.542 4.712 4.170 0.000 0.000 0.331 145 I C 0.573 176.710 176.117 0.033 0.000 1.381 145 I CA 0.163 61.500 61.300 0.062 0.000 1.136 145 I CB -0.034 38.082 38.000 0.193 0.000 1.137 145 I HN 0.727 nan 8.210 nan 0.000 0.411 146 G N 0.925 109.702 108.800 -0.039 0.000 2.547 146 G HA2 0.401 4.361 3.960 0.000 0.000 0.291 146 G HA3 0.401 4.361 3.960 0.000 0.000 0.291 146 G C -2.232 172.627 174.900 -0.069 0.000 1.471 146 G CA -0.613 44.493 45.100 0.010 0.000 0.798 146 G HN 0.050 nan 8.290 nan 0.000 0.504 147 N N -0.318 118.295 118.700 -0.144 0.000 2.371 147 N HA 0.478 5.218 4.740 0.000 0.000 0.291 147 N C -1.779 173.449 175.510 -0.471 0.000 1.053 147 N CA -0.289 52.582 53.050 -0.299 0.000 0.870 147 N CB 2.207 40.476 38.487 -0.364 0.000 1.503 147 N HN 0.500 nan 8.380 nan 0.000 0.485 148 W N 1.379 122.421 121.300 -0.430 0.000 2.739 148 W HA 0.525 5.186 4.660 0.000 0.000 0.331 148 W C -0.481 175.860 176.519 -0.296 0.000 1.049 148 W CA -0.561 56.647 57.345 -0.229 0.000 1.234 148 W CB 1.492 30.863 29.460 -0.149 0.000 1.404 148 W HN 0.233 nan 8.180 nan 0.000 0.477 149 W N 3.216 124.637 121.300 0.202 0.000 2.632 149 W HA 0.463 5.123 4.660 0.000 0.000 0.328 149 W C -0.059 176.533 176.519 0.121 0.000 1.044 149 W CA -1.290 56.142 57.345 0.146 0.000 1.225 149 W CB 1.993 31.488 29.460 0.059 0.000 1.396 149 W HN 0.082 nan 8.180 nan 0.000 0.499 150 R N 5.149 125.820 120.500 0.285 0.000 2.233 150 R HA 0.187 4.527 4.340 0.000 0.000 0.334 150 R C -1.433 174.924 176.300 0.096 0.000 1.037 150 R CA -1.421 54.777 56.100 0.162 0.000 0.920 150 R CB 1.292 31.660 30.300 0.113 0.000 1.137 150 R HN 0.093 nan 8.270 nan 0.000 0.492 151 P HA -0.059 nan 4.420 nan 0.000 0.223 151 P C -0.762 176.437 177.300 -0.168 0.000 1.151 151 P CA 0.890 63.977 63.100 -0.022 0.000 0.787 151 P CB 0.432 32.142 31.700 0.015 0.000 0.788 152 N N -1.938 116.653 118.700 -0.183 0.000 2.831 152 N HA 0.354 5.094 4.740 0.000 0.000 0.276 152 N C -0.955 174.324 175.510 -0.384 0.000 1.416 152 N CA -0.765 52.086 53.050 -0.332 0.000 0.799 152 N CB 0.594 38.984 38.487 -0.160 0.000 1.554 152 N HN -0.290 nan 8.380 nan 0.000 0.541 153 F N 1.153 121.005 119.950 -0.163 0.000 2.727 153 F HA 0.257 4.784 4.527 0.000 0.000 0.349 153 F C 0.223 175.634 175.800 -0.649 0.000 1.172 153 F CA 0.227 58.102 58.000 -0.208 0.000 1.355 153 F CB -0.816 38.112 39.000 -0.120 0.000 1.546 153 F HN 0.197 nan 8.300 nan 0.000 0.596 154 E N -0.288 119.625 120.200 -0.479 0.000 2.433 154 E HA 0.283 4.634 4.350 0.000 0.000 0.273 154 E C -1.899 174.539 176.600 -0.269 0.000 0.950 154 E CA -2.032 53.989 56.400 -0.631 0.000 0.796 154 E CB 1.688 31.232 29.700 -0.259 0.000 1.330 154 E HN -0.140 nan 8.360 nan 0.000 0.455 155 P HA -0.026 nan 4.420 nan 0.000 0.217 155 P C -2.218 175.114 177.300 0.053 0.000 1.150 155 P CA 0.922 64.125 63.100 0.171 0.000 0.832 155 P CB -0.862 30.933 31.700 0.158 0.000 0.787 156 P HA 0.105 nan 4.420 nan 0.000 0.268 156 P C -0.402 176.755 177.300 -0.237 0.000 1.204 156 P CA 0.713 63.732 63.100 -0.134 0.000 0.768 156 P CB 0.302 31.975 31.700 -0.045 0.000 0.842 157 Q N 1.287 120.826 119.800 -0.435 0.000 2.451 157 Q HA 0.640 4.980 4.340 0.000 0.000 0.281 157 Q C -1.248 174.440 176.000 -0.519 0.000 1.099 157 Q CA -0.572 55.068 55.803 -0.272 0.000 0.806 157 Q CB 1.946 30.698 28.738 0.024 0.000 1.419 157 Q HN 0.385 nan 8.270 nan 0.000 0.427 158 Y N -0.533 119.914 120.300 0.245 0.000 2.562 158 Y HA 0.339 4.890 4.550 0.000 0.000 0.345 158 Y C -2.033 173.572 175.900 -0.492 0.000 1.045 158 Y CA -2.200 55.782 58.100 -0.196 0.000 1.028 158 Y CB 1.587 39.647 38.460 -0.667 0.000 1.297 158 Y HN 0.477 nan 8.280 nan 0.000 0.463 159 P HA 0.058 nan 4.420 nan 0.000 0.255 159 P C -1.401 175.885 177.300 -0.023 0.000 1.427 159 P CA 0.621 63.265 63.100 -0.759 0.000 0.863 159 P CB -0.368 30.823 31.700 -0.848 0.000 1.444 160 Y N -3.044 117.338 120.300 0.136 0.000 2.713 160 Y HA 0.542 5.093 4.550 0.000 0.000 0.335 160 Y C -0.932 174.920 175.900 -0.081 0.000 1.222 160 Y CA -1.891 56.206 58.100 -0.004 0.000 1.061 160 Y CB 0.304 38.714 38.460 -0.083 0.000 1.314 160 Y HN -0.367 nan 8.280 nan 0.000 0.453 161 I N 3.120 123.560 120.570 -0.216 0.000 2.315 161 I HA 0.409 4.579 4.170 0.000 0.000 0.291 161 I C -2.359 173.719 176.117 -0.066 0.000 1.006 161 I CA -1.922 59.210 61.300 -0.281 0.000 1.265 161 I CB 1.205 38.853 38.000 -0.587 0.000 1.387 161 I HN 0.376 nan 8.210 nan 0.000 0.475 162 P HA 0.006 nan 4.420 nan 0.000 0.266 162 P C 0.529 177.796 177.300 -0.054 0.000 1.195 162 P CA -0.067 63.039 63.100 0.010 0.000 0.768 162 P CB 0.862 32.550 31.700 -0.021 0.000 0.838 163 A N 2.915 125.748 122.820 0.023 0.000 2.125 163 A HA -0.191 4.129 4.320 0.000 0.000 0.219 163 A C 1.508 179.103 177.584 0.018 0.000 1.156 163 A CA 1.376 53.409 52.037 -0.008 0.000 0.671 163 A CB -1.142 17.854 19.000 -0.007 0.000 0.794 163 A HN 0.781 nan 8.150 nan 0.000 0.459 164 H N -2.004 117.030 119.070 -0.060 0.000 2.551 164 H HA 0.310 4.866 4.556 0.000 0.000 0.271 164 H C -0.224 175.075 175.328 -0.049 0.000 0.984 164 H CA -0.465 55.553 56.048 -0.050 0.000 1.164 164 H CB -0.231 29.505 29.762 -0.044 0.000 1.437 164 H HN 0.242 nan 8.280 nan 0.000 0.550 165 I N 3.206 123.494 120.570 -0.470 0.000 2.339 165 I HA 0.078 4.248 4.170 0.000 0.000 0.290 165 I C 1.123 177.115 176.117 -0.207 0.000 0.994 165 I CA -0.129 60.941 61.300 -0.384 0.000 1.191 165 I CB 1.637 39.386 38.000 -0.417 0.000 1.343 165 I HN 0.171 nan 8.210 nan 0.000 0.458 166 T N 2.043 116.518 114.554 -0.132 0.000 2.990 166 T HA 0.224 4.574 4.350 0.000 0.000 0.249 166 T C 0.746 175.420 174.700 -0.043 0.000 1.039 166 T CA 0.071 62.123 62.100 -0.081 0.000 1.036 166 T CB 0.319 69.161 68.868 -0.042 0.000 0.994 166 T HN 0.408 nan 8.240 nan 0.000 0.489 167 K N 2.589 122.974 120.400 -0.025 0.000 2.646 167 K HA 0.404 4.724 4.320 0.000 0.000 0.210 167 K C -3.073 173.543 176.600 0.027 0.000 1.020 167 K CA -1.869 54.458 56.287 0.067 0.000 1.040 167 K CB 1.790 34.393 32.500 0.172 0.000 1.253 167 K HN 0.162 nan 8.250 nan 0.000 0.532 168 P HA 0.029 nan 4.420 nan 0.000 0.269 168 P C 0.274 177.629 177.300 0.092 0.000 1.215 168 P CA -0.349 62.785 63.100 0.057 0.000 0.780 168 P CB 0.887 32.715 31.700 0.214 0.000 0.898 169 K N 0.726 121.081 120.400 -0.076 0.000 2.128 169 K HA 0.061 4.381 4.320 0.000 0.000 0.202 169 K C 0.692 177.385 176.600 0.156 0.000 1.050 169 K CA 1.123 57.320 56.287 -0.150 0.000 0.966 169 K CB 0.245 32.387 32.500 -0.597 0.000 0.759 169 K HN 0.552 nan 8.250 nan 0.000 0.454 170 E N 0.244 120.541 120.200 0.162 0.000 2.317 170 E HA 0.150 4.501 4.350 0.000 0.000 0.270 170 E C -1.425 175.302 176.600 0.212 0.000 0.885 170 E CA -0.447 56.064 56.400 0.185 0.000 0.760 170 E CB 1.601 31.382 29.700 0.134 0.000 1.227 170 E HN 0.166 nan 8.360 nan 0.000 0.434 171 H N 4.553 123.624 119.070 0.002 0.000 2.887 171 H HA 0.267 4.823 4.556 0.000 0.000 0.300 171 H C -1.206 173.985 175.328 -0.228 0.000 1.038 171 H CA -0.695 55.198 56.048 -0.258 0.000 1.352 171 H CB 0.967 30.623 29.762 -0.178 0.000 1.473 171 H HN 0.315 nan 8.280 nan 0.000 0.503 172 K N 4.915 125.112 120.400 -0.338 0.000 2.205 172 K HA 0.226 4.546 4.320 0.000 0.000 0.279 172 K C -0.998 175.366 176.600 -0.393 0.000 1.027 172 K CA -0.627 55.482 56.287 -0.297 0.000 0.932 172 K CB 0.980 33.407 32.500 -0.120 0.000 1.032 172 K HN 0.521 nan 8.250 nan 0.000 0.466 173 K N 4.499 124.689 120.400 -0.350 0.000 2.426 173 K HA 0.323 4.643 4.320 0.000 0.000 0.254 173 K C -1.554 174.886 176.600 -0.266 0.000 0.936 173 K CA -0.795 55.285 56.287 -0.345 0.000 0.801 173 K CB 0.944 33.226 32.500 -0.362 0.000 1.139 173 K HN 0.347 nan 8.250 nan 0.000 0.424 174 L N 4.976 126.006 121.223 -0.322 0.000 2.307 174 L HA 0.527 4.868 4.340 0.000 0.000 0.284 174 L C -1.102 175.515 176.870 -0.422 0.000 1.023 174 L CA -0.044 54.660 54.840 -0.226 0.000 0.810 174 L CB 0.842 42.856 42.059 -0.076 0.000 1.231 174 L HN 0.526 nan 8.230 nan 0.000 0.423 175 F N 2.933 122.868 119.950 -0.026 0.000 2.532 175 F HA 0.505 5.032 4.527 0.000 0.000 0.321 175 F C -0.053 175.732 175.800 -0.025 0.000 1.089 175 F CA -0.746 57.248 58.000 -0.010 0.000 0.926 175 F CB 1.783 40.764 39.000 -0.032 0.000 1.168 175 F HN 0.198 nan 8.300 nan 0.000 0.459 176 L N 3.862 125.193 121.223 0.180 0.000 2.319 176 L HA 0.526 4.866 4.340 0.000 0.000 0.280 176 L C -0.989 175.912 176.870 0.052 0.000 1.099 176 L CA -0.397 54.471 54.840 0.047 0.000 0.828 176 L CB 0.546 42.546 42.059 -0.098 0.000 1.150 176 L HN 0.378 nan 8.230 nan 0.000 0.442 177 V N 5.431 125.354 119.914 0.015 0.000 2.350 177 V HA 0.255 4.376 4.120 0.000 0.000 0.276 177 V C -0.071 176.065 176.094 0.070 0.000 1.028 177 V CA -0.566 61.758 62.300 0.041 0.000 0.860 177 V CB 1.244 33.060 31.823 -0.012 0.000 0.990 177 V HN 0.730 nan 8.190 nan 0.000 0.453 178 Q N 4.834 124.698 119.800 0.107 0.000 2.337 178 Q HA 0.464 4.804 4.340 0.000 0.000 0.255 178 Q C -0.708 175.410 176.000 0.195 0.000 0.997 178 Q CA -0.237 55.642 55.803 0.127 0.000 0.925 178 Q CB 1.363 30.168 28.738 0.111 0.000 1.212 178 Q HN 0.620 nan 8.270 nan 0.000 0.436 179 L N 2.213 123.569 121.223 0.222 0.000 2.417 179 L HA 0.194 4.534 4.340 0.000 0.000 0.268 179 L C 0.989 178.033 176.870 0.290 0.000 1.158 179 L CA -0.209 54.796 54.840 0.275 0.000 0.819 179 L CB 0.397 42.591 42.059 0.226 0.000 1.112 179 L HN 0.661 nan 8.230 nan 0.000 0.458 180 Q N 1.328 121.244 119.800 0.192 0.000 2.414 180 Q HA 0.054 4.395 4.340 0.000 0.000 0.206 180 Q C 1.012 176.893 176.000 -0.199 0.000 1.058 180 Q CA 0.434 56.258 55.803 0.034 0.000 1.025 180 Q CB 0.117 28.834 28.738 -0.036 0.000 1.196 180 Q HN 0.790 nan 8.270 nan 0.000 0.586 181 E N -0.447 119.430 120.200 -0.538 0.000 2.110 181 E HA -0.100 4.251 4.350 0.000 0.000 0.193 181 E C -0.339 175.805 176.600 -0.759 0.000 0.988 181 E CA 1.333 57.083 56.400 -1.084 0.000 0.804 181 E CB 0.167 29.470 29.700 -0.663 0.000 0.745 181 E HN 0.499 nan 8.360 nan 0.000 0.458 182 K N -0.878 119.244 120.400 -0.464 0.000 2.468 182 K HA 0.633 4.953 4.320 0.000 0.000 0.252 182 K C -1.663 174.770 176.600 -0.279 0.000 0.932 182 K CA -0.520 55.500 56.287 -0.444 0.000 0.794 182 K CB 2.362 34.650 32.500 -0.353 0.000 1.241 182 K HN 0.035 nan 8.250 nan 0.000 0.428 183 A N 1.191 123.851 122.820 -0.266 0.000 2.547 183 A HA 0.793 5.113 4.320 0.000 0.000 0.297 183 A C -1.441 175.785 177.584 -0.597 0.000 1.056 183 A CA -0.733 51.074 52.037 -0.384 0.000 0.688 183 A CB 1.201 19.957 19.000 -0.406 0.000 1.282 183 A HN 0.601 nan 8.150 nan 0.000 0.400 184 L N 1.259 122.154 121.223 -0.546 0.000 2.282 184 L HA 0.944 5.284 4.340 0.000 0.000 0.288 184 L C -0.803 175.825 176.870 -0.404 0.000 1.033 184 L CA -0.496 54.090 54.840 -0.423 0.000 0.807 184 L CB -0.074 41.858 42.059 -0.212 0.000 1.209 184 L HN 0.668 nan 8.230 nan 0.000 0.423 185 F N 1.667 121.677 119.950 0.099 0.000 2.594 185 F HA 0.893 5.420 4.527 0.000 0.000 0.335 185 F C 0.518 176.422 175.800 0.173 0.000 1.058 185 F CA -1.355 56.758 58.000 0.188 0.000 0.981 185 F CB 2.172 41.381 39.000 0.348 0.000 1.289 185 F HN 0.730 nan 8.300 nan 0.000 0.490 186 A N 1.214 124.262 122.820 0.380 0.000 2.745 186 A HA 0.632 4.952 4.320 0.000 0.000 0.301 186 A C -1.552 176.133 177.584 0.168 0.000 1.188 186 A CA -0.528 51.645 52.037 0.227 0.000 0.746 186 A CB 0.106 19.199 19.000 0.156 0.000 1.207 186 A HN 0.447 nan 8.150 nan 0.000 0.432 187 V N 3.527 123.532 119.914 0.152 0.000 2.488 187 V HA 0.245 4.366 4.120 0.000 0.000 0.277 187 V C -2.097 174.045 176.094 0.080 0.000 1.046 187 V CA -1.298 61.048 62.300 0.076 0.000 0.986 187 V CB 0.928 32.771 31.823 0.032 0.000 0.989 187 V HN 0.701 nan 8.190 nan 0.000 0.475 188 P HA 0.136 nan 4.420 nan 0.000 0.268 188 P C 0.651 177.992 177.300 0.068 0.000 1.204 188 P CA -0.144 63.009 63.100 0.088 0.000 0.768 188 P CB 0.561 32.358 31.700 0.162 0.000 0.842 189 K N 2.454 122.856 120.400 0.004 0.000 2.113 189 K HA -0.213 4.108 4.320 0.000 0.000 0.208 189 K C 1.617 178.188 176.600 -0.049 0.000 1.047 189 K CA 1.793 58.073 56.287 -0.012 0.000 0.928 189 K CB -0.327 32.162 32.500 -0.019 0.000 0.716 189 K HN 0.591 nan 8.250 nan 0.000 0.446 190 N N 0.130 118.746 118.700 -0.139 0.000 2.309 190 N HA -0.160 4.580 4.740 0.000 0.000 0.182 190 N C 0.327 175.663 175.510 -0.291 0.000 1.018 190 N CA 1.086 53.987 53.050 -0.249 0.000 0.876 190 N CB -0.314 37.926 38.487 -0.412 0.000 0.972 190 N HN 0.172 nan 8.380 nan 0.000 0.434 191 Y N 0.511 120.771 120.300 -0.066 0.000 2.432 191 Y HA 0.575 5.125 4.550 0.000 0.000 0.322 191 Y C 1.079 176.943 175.900 -0.060 0.000 1.246 191 Y CA -0.668 57.395 58.100 -0.061 0.000 1.268 191 Y CB 0.931 39.349 38.460 -0.070 0.000 1.276 191 Y HN 0.072 nan 8.280 nan 0.000 0.499 192 K N 1.244 121.718 120.400 0.123 0.000 2.422 192 K HA 0.701 5.021 4.320 0.000 0.000 0.251 192 K C -1.964 174.627 176.600 -0.015 0.000 0.933 192 K CA -0.898 55.408 56.287 0.032 0.000 0.798 192 K CB 1.631 34.141 32.500 0.016 0.000 1.238 192 K HN 0.654 nan 8.250 nan 0.000 0.428 193 L N 2.592 123.749 121.223 -0.110 0.000 2.262 193 L HA 0.622 4.962 4.340 0.000 0.000 0.288 193 L C -0.101 176.658 176.870 -0.184 0.000 1.035 193 L CA -0.632 54.077 54.840 -0.218 0.000 0.820 193 L CB 1.398 43.179 42.059 -0.463 0.000 1.204 193 L HN 0.633 nan 8.230 nan 0.000 0.424 194 V N 2.467 122.340 119.914 -0.068 0.000 2.667 194 V HA 0.928 5.048 4.120 0.000 0.000 0.308 194 V C 0.093 176.164 176.094 -0.038 0.000 1.048 194 V CA -0.624 61.673 62.300 -0.005 0.000 0.928 194 V CB 1.509 33.408 31.823 0.128 0.000 1.004 194 V HN 0.860 nan 8.190 nan 0.000 0.444 195 A N 3.474 126.297 122.820 0.004 0.000 2.260 195 A HA 0.853 5.173 4.320 0.000 0.000 0.312 195 A C 0.381 177.972 177.584 0.011 0.000 1.321 195 A CA -0.007 52.053 52.037 0.037 0.000 0.928 195 A CB 0.086 19.161 19.000 0.126 0.000 1.158 195 A HN 2.014 nan 8.150 nan 0.000 0.542 196 A N 5.645 128.365 122.820 -0.166 0.000 2.260 196 A HA 0.724 5.044 4.320 0.000 0.000 0.308 196 A C -2.471 174.755 177.584 -0.597 0.000 1.254 196 A CA -1.748 50.069 52.037 -0.366 0.000 0.874 196 A CB 0.131 18.814 19.000 -0.528 0.000 1.153 196 A HN 0.611 nan 8.150 nan 0.000 0.527 197 P HA 0.054 nan 4.420 nan 0.000 0.271 197 P C 0.943 177.707 177.300 -0.893 0.000 1.218 197 P CA -0.220 62.102 63.100 -1.297 0.000 0.780 197 P CB 0.819 31.633 31.700 -1.477 0.000 0.901 198 L N 1.719 122.582 121.223 -0.600 0.000 2.127 198 L HA -0.199 4.141 4.340 0.000 0.000 0.211 198 L C 2.353 179.118 176.870 -0.174 0.000 1.089 198 L CA 1.823 56.488 54.840 -0.291 0.000 0.757 198 L CB -0.766 41.234 42.059 -0.098 0.000 0.899 198 L HN 0.399 nan 8.230 nan 0.000 0.434 199 F N -0.342 119.572 119.950 -0.061 0.000 2.259 199 F HA -0.075 4.452 4.527 0.000 0.000 0.298 199 F C 2.338 178.164 175.800 0.044 0.000 1.088 199 F CA 0.877 58.884 58.000 0.011 0.000 1.358 199 F CB -0.801 38.198 39.000 -0.002 0.000 1.040 199 F HN -0.061 nan 8.300 nan 0.000 0.505 200 E N 1.505 121.542 120.200 -0.272 0.000 2.072 200 E HA -0.108 4.242 4.350 0.000 0.000 0.191 200 E C 1.978 178.566 176.600 -0.021 0.000 0.985 200 E CA 1.519 57.877 56.400 -0.070 0.000 0.801 200 E CB -0.501 29.043 29.700 -0.260 0.000 0.750 200 E HN 0.556 nan 8.360 nan 0.000 0.452 201 L N -0.410 120.681 121.223 -0.220 0.000 2.027 201 L HA -0.087 4.253 4.340 0.000 0.000 0.206 201 L C 0.972 177.847 176.870 0.008 0.000 1.074 201 L CA 0.450 55.144 54.840 -0.242 0.000 0.745 201 L CB -0.656 41.184 42.059 -0.366 0.000 0.898 201 L HN 0.210 nan 8.230 nan 0.000 0.433 202 Y N 2.667 122.944 120.300 -0.038 0.000 2.802 202 Y HA -0.164 4.386 4.550 0.000 0.000 0.333 202 Y C 0.701 176.636 175.900 0.057 0.000 1.244 202 Y CA 0.290 58.406 58.100 0.025 0.000 1.558 202 Y CB -0.318 38.175 38.460 0.055 0.000 1.233 202 Y HN 0.186 nan 8.280 nan 0.000 0.547 203 D N 3.723 123.811 120.400 -0.519 0.000 2.800 203 D HA -0.271 4.369 4.640 0.000 0.000 0.232 203 D C -1.032 175.184 176.300 -0.141 0.000 1.137 203 D CA 1.163 54.897 54.000 -0.442 0.000 0.718 203 D CB -1.387 39.017 40.800 -0.661 0.000 1.084 203 D HN 0.674 nan 8.370 nan 0.000 0.432 204 N N -1.009 117.666 118.700 -0.042 0.000 2.679 204 N HA 0.515 5.256 4.740 0.000 0.000 0.302 204 N C 0.925 176.469 175.510 0.056 0.000 1.941 204 N CA 0.372 53.445 53.050 0.037 0.000 0.875 204 N CB 0.247 38.809 38.487 0.123 0.000 1.278 204 N HN 0.124 nan 8.380 nan 0.000 0.490 205 A N 0.805 123.634 122.820 0.015 0.000 1.940 205 A HA 0.002 4.323 4.320 0.000 0.000 0.219 205 A C -0.446 177.137 177.584 -0.002 0.000 1.176 205 A CA 1.286 53.331 52.037 0.013 0.000 0.631 205 A CB -1.077 17.928 19.000 0.008 0.000 0.814 205 A HN 0.385 nan 8.150 nan 0.000 0.446 206 P HA -0.137 nan 4.420 nan 0.000 0.216 206 P C 1.714 178.970 177.300 -0.074 0.000 1.150 206 P CA 1.814 64.899 63.100 -0.025 0.000 0.843 206 P CB -0.337 31.352 31.700 -0.019 0.000 0.787 207 G N -2.032 106.689 108.800 -0.132 0.000 2.404 207 G HA2 -0.206 3.755 3.960 0.000 0.000 0.214 207 G HA3 -0.206 3.755 3.960 0.000 0.000 0.214 207 G C 0.726 175.298 174.900 -0.546 0.000 1.189 207 G CA 0.740 45.598 45.100 -0.403 0.000 0.789 207 G HN 0.277 nan 8.290 nan 0.000 0.533 208 Y N -0.138 120.125 120.300 -0.061 0.000 2.471 208 Y HA 0.446 4.997 4.550 0.001 0.000 0.249 208 Y C 1.294 177.128 175.900 -0.109 0.000 1.116 208 Y CA -0.301 57.739 58.100 -0.101 0.000 1.240 208 Y CB 0.865 39.204 38.460 -0.202 0.000 1.251 208 Y HN 0.504 nan 8.280 nan 0.000 0.527 209 G N 1.427 110.241 108.800 0.023 0.000 2.707 209 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 209 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 209 G C -2.111 172.743 174.900 -0.077 0.000 1.315 209 G CA -0.502 44.576 45.100 -0.037 0.000 0.832 209 G HN -0.027 nan 8.290 nan 0.000 0.573 210 P HA 0.016 nan 4.420 nan 0.000 0.223 210 P C 1.903 179.039 177.300 -0.274 0.000 1.151 210 P CA 1.250 64.283 63.100 -0.112 0.000 0.787 210 P CB 0.183 31.845 31.700 -0.064 0.000 0.788 211 I N -0.647 119.588 120.570 -0.559 0.000 2.260 211 I HA -0.117 4.053 4.170 0.000 0.000 0.237 211 I C 2.666 178.575 176.117 -0.346 0.000 1.075 211 I CA 0.821 61.626 61.300 -0.825 0.000 1.376 211 I CB -0.632 36.705 38.000 -1.104 0.000 1.107 211 I HN -0.248 nan 8.210 nan 0.000 0.420 212 I N 1.009 121.415 120.570 -0.274 0.000 2.163 212 I HA -0.322 3.848 4.170 0.000 0.000 0.243 212 I C 2.698 178.723 176.117 -0.154 0.000 1.085 212 I CA 1.964 63.144 61.300 -0.201 0.000 1.347 212 I CB -0.452 37.432 38.000 -0.193 0.000 1.044 212 I HN 0.340 nan 8.210 nan 0.000 0.408 213 S N -0.134 115.512 115.700 -0.090 0.000 2.507 213 S HA -0.101 4.370 4.470 0.000 0.000 0.235 213 S C 1.716 176.314 174.600 -0.004 0.000 0.988 213 S CA 0.930 59.105 58.200 -0.042 0.000 0.944 213 S CB -0.518 62.697 63.200 0.024 0.000 0.762 213 S HN 0.526 nan 8.310 nan 0.000 0.526 214 S N 0.279 115.996 115.700 0.029 0.000 2.582 214 S HA 0.376 4.846 4.470 0.000 0.000 0.234 214 S C 1.257 175.939 174.600 0.136 0.000 0.961 214 S CA -0.494 57.779 58.200 0.121 0.000 0.953 214 S CB -0.516 62.823 63.200 0.232 0.000 0.800 214 S HN 0.472 nan 8.310 nan 0.000 0.471 215 L N 0.965 122.226 121.223 0.064 0.000 2.056 215 L HA 0.058 4.398 4.340 0.000 0.000 0.207 215 L C -0.720 176.218 176.870 0.114 0.000 1.078 215 L CA 1.018 55.899 54.840 0.068 0.000 0.749 215 L CB -1.513 40.536 42.059 -0.018 0.000 0.901 215 L HN 0.261 nan 8.230 nan 0.000 0.433 216 P HA -0.202 nan 4.420 nan 0.000 0.216 216 P C 1.358 178.756 177.300 0.163 0.000 1.153 216 P CA 1.264 64.452 63.100 0.146 0.000 0.858 216 P CB 0.073 31.882 31.700 0.182 0.000 0.789 217 Q N -0.625 119.285 119.800 0.183 0.000 2.020 217 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 217 Q C 2.573 178.646 176.000 0.120 0.000 0.982 217 Q CA 2.152 58.048 55.803 0.155 0.000 0.838 217 Q CB -1.813 27.028 28.738 0.172 0.000 0.899 217 Q HN 0.188 nan 8.270 nan 0.000 0.423 218 L N -0.258 121.048 121.223 0.137 0.000 2.131 218 L HA -0.030 4.311 4.340 0.000 0.000 0.210 218 L C 2.257 179.215 176.870 0.146 0.000 1.092 218 L CA 1.814 56.726 54.840 0.121 0.000 0.759 218 L CB -1.414 40.737 42.059 0.153 0.000 0.903 218 L HN 0.333 nan 8.230 nan 0.000 0.435 219 L N 0.243 121.604 121.223 0.230 0.000 2.492 219 L HA -0.073 4.267 4.340 0.000 0.000 0.223 219 L C 2.973 180.055 176.870 0.353 0.000 1.132 219 L CA 1.045 56.132 54.840 0.411 0.000 0.850 219 L CB -0.284 42.019 42.059 0.408 0.000 0.966 219 L HN 0.682 nan 8.230 nan 0.000 0.454 220 S N 0.593 116.396 115.700 0.172 0.000 2.474 220 S HA -0.202 4.268 4.470 0.000 0.000 0.235 220 S C 2.002 176.581 174.600 -0.036 0.000 0.997 220 S CA 0.730 58.993 58.200 0.105 0.000 0.949 220 S CB -0.372 62.869 63.200 0.069 0.000 0.766 220 S HN 0.591 nan 8.310 nan 0.000 0.517 221 R N -0.193 120.200 120.500 -0.177 0.000 2.235 221 R HA 0.138 4.479 4.340 0.000 0.000 0.213 221 R C -0.286 175.727 176.300 -0.478 0.000 1.059 221 R CA 0.300 56.189 56.100 -0.352 0.000 0.997 221 R CB -0.570 29.451 30.300 -0.465 0.000 0.884 221 R HN 0.398 nan 8.270 nan 0.000 0.462 222 F N 1.797 121.559 119.950 -0.312 0.000 2.389 222 F HA 0.183 4.710 4.527 0.000 0.000 0.337 222 F C 0.725 176.110 175.800 -0.692 0.000 1.112 222 F CA -1.098 56.559 58.000 -0.571 0.000 1.192 222 F CB 0.667 39.117 39.000 -0.918 0.000 1.185 222 F HN 0.011 nan 8.300 nan 0.000 0.552 223 N N 3.191 121.693 118.700 -0.330 0.000 2.678 223 N HA 0.191 4.931 4.740 0.000 0.000 0.231 223 N C -1.440 173.890 175.510 -0.300 0.000 1.038 223 N CA -0.338 52.555 53.050 -0.263 0.000 0.932 223 N CB 0.162 38.575 38.487 -0.124 0.000 1.176 223 N HN 0.246 nan 8.380 nan 0.000 0.511 224 F N 2.625 122.499 119.950 -0.127 0.000 2.443 224 F HA 0.339 4.866 4.527 0.000 0.000 0.353 224 F C 0.637 176.109 175.800 -0.547 0.000 1.101 224 F CA -0.487 57.296 58.000 -0.362 0.000 1.226 224 F CB 0.573 39.260 39.000 -0.521 0.000 1.140 224 F HN 0.292 nan 8.300 nan 0.000 0.557 225 I N 3.730 124.119 120.570 -0.301 0.000 2.321 225 I HA 0.188 4.359 4.170 0.000 0.000 0.291 225 I C -0.892 174.917 176.117 -0.514 0.000 0.998 225 I CA -0.759 60.339 61.300 -0.336 0.000 1.227 225 I CB 0.544 38.439 38.000 -0.175 0.000 1.368 225 I HN 0.303 nan 8.210 nan 0.000 0.466 226 Y N 5.497 125.654 120.300 -0.239 0.000 2.595 226 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 226 Y C 0.557 176.260 175.900 -0.329 0.000 1.025 226 Y CA -0.631 57.141 58.100 -0.548 0.000 1.295 226 Y CB -0.299 37.735 38.460 -0.709 0.000 1.147 226 Y HN 0.455 nan 8.280 nan 0.000 0.515 227 N N 4.051 122.659 118.700 -0.154 0.000 2.529 227 N HA 0.337 5.078 4.740 0.000 0.000 0.278 227 N C -0.434 175.199 175.510 0.204 0.000 1.146 227 N CA -0.280 52.762 53.050 -0.013 0.000 0.980 227 N CB 1.548 39.947 38.487 -0.147 0.000 1.124 227 N HN 0.485 nan 8.380 nan 0.000 0.458 228 L N 0.863 122.181 121.223 0.158 0.000 2.400 228 L HA 0.368 4.708 4.340 0.000 0.000 0.264 228 L C 1.299 178.244 176.870 0.124 0.000 1.061 228 L CA -0.906 54.029 54.840 0.159 0.000 0.799 228 L CB 0.233 42.351 42.059 0.099 0.000 1.240 228 L HN 0.519 nan 8.230 nan 0.000 0.461 229 E N -0.612 119.638 120.200 0.083 0.000 2.392 229 E HA 0.059 4.409 4.350 0.000 0.000 0.264 229 E C -0.414 176.233 176.600 0.078 0.000 1.024 229 E CA -0.011 56.427 56.400 0.064 0.000 0.903 229 E CB -0.016 29.701 29.700 0.027 0.000 0.963 229 E HN 0.690 nan 8.360 nan 0.000 0.432 230 H N 0.000 119.070 119.070 -0.001 0.000 2.539 230 H HA 0.000 4.556 4.556 0.000 0.000 0.296 230 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 230 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496