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 3d2c_1_F DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.320 175.328 -0.013 0.000 0.993 3 H CA 0.000 55.959 56.048 -0.148 0.000 1.023 3 H CB 0.000 29.512 29.762 -0.416 0.000 1.292 4 N N 2.573 121.386 118.700 0.189 0.000 2.399 4 N HA 0.152 4.892 4.740 0.000 0.000 0.250 4 N C -2.410 173.209 175.510 0.182 0.000 1.272 4 N CA -1.410 51.720 53.050 0.133 0.000 0.928 4 N CB 0.432 38.977 38.487 0.098 0.000 1.158 4 N HN 0.299 nan 8.380 nan 0.000 0.463 5 P HA 0.070 nan 4.420 nan 0.000 0.269 5 P C -0.545 176.863 177.300 0.180 0.000 1.215 5 P CA -0.069 63.155 63.100 0.207 0.000 0.780 5 P CB 0.637 32.441 31.700 0.173 0.000 0.898 6 V N 3.276 123.314 119.914 0.207 0.000 2.435 6 V HA 0.292 4.413 4.120 0.000 0.000 0.290 6 V C 0.056 176.219 176.094 0.115 0.000 1.030 6 V CA -0.550 61.809 62.300 0.099 0.000 0.881 6 V CB 1.988 33.802 31.823 -0.015 0.000 0.983 6 V HN 0.196 nan 8.190 nan 0.000 0.445 7 V N 6.221 126.157 119.914 0.036 0.000 2.357 7 V HA 0.465 4.585 4.120 0.000 0.000 0.284 7 V C -0.024 175.980 176.094 -0.151 0.000 1.018 7 V CA -0.362 61.969 62.300 0.051 0.000 0.841 7 V CB 1.498 33.372 31.823 0.084 0.000 0.991 7 V HN 0.831 nan 8.190 nan 0.000 0.437 8 M N 5.210 124.613 119.600 -0.330 0.000 2.209 8 M HA 0.570 5.050 4.480 0.000 0.000 0.355 8 M C -0.921 174.946 176.300 -0.721 0.000 1.171 8 M CA -0.646 54.142 55.300 -0.853 0.000 1.069 8 M CB 1.862 33.569 32.600 -1.489 0.000 1.622 8 M HN 0.330 nan 8.290 nan 0.000 0.459 9 V N 2.680 122.294 119.914 -0.500 0.000 2.350 9 V HA 0.264 4.384 4.120 0.000 0.000 0.285 9 V C -0.251 176.038 176.094 0.325 0.000 1.014 9 V CA -0.925 61.297 62.300 -0.131 0.000 0.831 9 V CB 0.440 32.258 31.823 -0.008 0.000 1.000 9 V HN 0.923 nan 8.190 nan 0.000 0.433 10 H N 2.762 122.078 119.070 0.409 0.000 2.581 10 H HA 0.786 5.342 4.556 0.000 0.000 0.369 10 H C 0.490 176.007 175.328 0.315 0.000 1.351 10 H CA 0.184 56.468 56.048 0.393 0.000 1.434 10 H CB 0.775 30.662 29.762 0.208 0.000 1.558 10 H HN 0.654 nan 8.280 nan 0.000 0.608 11 G N -0.518 108.588 108.800 0.510 0.000 2.795 11 G HA2 0.420 4.380 3.960 0.000 0.000 0.267 11 G HA3 0.420 4.380 3.960 0.000 0.000 0.267 11 G C -0.404 174.704 174.900 0.347 0.000 1.362 11 G CA -1.278 44.013 45.100 0.317 0.000 1.048 11 G HN 0.746 nan 8.290 nan 0.000 0.547 12 I N 1.266 121.941 120.570 0.174 0.000 2.821 12 I HA 0.118 4.288 4.170 0.000 0.000 0.294 12 I C 1.653 177.837 176.117 0.112 0.000 1.210 12 I CA 1.883 63.257 61.300 0.123 0.000 1.430 12 I CB 0.311 38.345 38.000 0.057 0.000 1.356 12 I HN 0.935 nan 8.210 nan 0.000 0.563 13 G N 4.148 113.000 108.800 0.087 0.000 2.189 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 13 G C 0.567 175.451 174.900 -0.026 0.000 0.975 13 G CA 0.133 45.255 45.100 0.037 0.000 0.644 13 G HN 1.011 nan 8.290 nan 0.000 0.537 14 G N -0.745 108.020 108.800 -0.059 0.000 2.510 14 G HA2 0.856 4.816 3.960 0.000 0.000 0.280 14 G HA3 0.856 4.816 3.960 0.000 0.000 0.280 14 G C 0.242 174.668 174.900 -0.791 0.000 1.386 14 G CA 0.820 45.764 45.100 -0.259 0.000 1.047 14 G HN 1.915 nan 8.290 nan 0.000 0.527 15 S N -3.313 111.936 115.700 -0.750 0.000 2.636 15 S HA 0.368 4.838 4.470 0.000 0.000 0.266 15 S C 1.047 175.602 174.600 -0.075 0.000 1.147 15 S CA 0.547 58.410 58.200 -0.562 0.000 0.815 15 S CB 0.898 63.957 63.200 -0.235 0.000 1.119 15 S HN 1.413 nan 8.310 nan 0.000 0.470 16 S N 1.252 116.995 115.700 0.072 0.000 2.400 16 S HA -0.154 4.316 4.470 0.000 0.000 0.232 16 S C 1.977 176.659 174.600 0.138 0.000 1.025 16 S CA 1.702 59.999 58.200 0.160 0.000 0.993 16 S CB -1.349 61.894 63.200 0.071 0.000 0.808 16 S HN 1.715 nan 8.310 nan 0.000 0.478 17 S N 2.417 118.146 115.700 0.048 0.000 2.500 17 S HA -0.042 4.428 4.470 0.000 0.000 0.239 17 S C 1.473 176.078 174.600 0.009 0.000 0.989 17 S CA 0.778 59.000 58.200 0.038 0.000 0.951 17 S CB -0.707 62.504 63.200 0.018 0.000 0.759 17 S HN 0.500 nan 8.310 nan 0.000 0.523 18 N N 1.081 119.734 118.700 -0.077 0.000 2.381 18 N HA 0.070 4.810 4.740 0.000 0.000 0.182 18 N C 0.308 175.529 175.510 -0.481 0.000 1.025 18 N CA 0.842 53.723 53.050 -0.282 0.000 0.888 18 N CB -0.474 37.733 38.487 -0.467 0.000 0.965 18 N HN 0.551 nan 8.380 nan 0.000 0.438 19 F N 0.872 120.769 119.950 -0.087 0.000 2.660 19 F HA 0.234 4.761 4.527 0.000 0.000 0.302 19 F C 1.740 177.475 175.800 -0.108 0.000 1.103 19 F CA -0.192 57.725 58.000 -0.137 0.000 1.340 19 F CB 0.345 39.281 39.000 -0.107 0.000 1.048 19 F HN -0.166 nan 8.300 nan 0.000 0.551 20 E N 0.416 120.663 120.200 0.078 0.000 2.110 20 E HA -0.140 4.210 4.350 0.000 0.000 0.193 20 E C 2.498 179.149 176.600 0.084 0.000 0.988 20 E CA 1.172 57.624 56.400 0.087 0.000 0.804 20 E CB -0.625 29.140 29.700 0.108 0.000 0.745 20 E HN 0.451 nan 8.360 nan 0.000 0.458 21 G N 1.193 110.059 108.800 0.109 0.000 2.404 21 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 21 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 21 G C 1.775 176.607 174.900 -0.113 0.000 1.174 21 G CA 0.600 45.799 45.100 0.164 0.000 0.780 21 G HN 0.211 nan 8.290 nan 0.000 0.537 22 I N 0.372 120.787 120.570 -0.259 0.000 2.264 22 I HA -0.171 3.999 4.170 0.000 0.000 0.248 22 I C 2.823 178.793 176.117 -0.244 0.000 1.111 22 I CA 1.153 62.213 61.300 -0.400 0.000 1.382 22 I CB -0.132 37.774 38.000 -0.157 0.000 1.060 22 I HN 0.137 nan 8.210 nan 0.000 0.418 23 K N 0.315 120.646 120.400 -0.115 0.000 2.025 23 K HA -0.109 4.211 4.320 0.000 0.000 0.207 23 K C 2.360 178.907 176.600 -0.088 0.000 1.049 23 K CA 1.557 57.783 56.287 -0.101 0.000 0.933 23 K CB -0.164 32.311 32.500 -0.042 0.000 0.714 23 K HN 0.161 nan 8.250 nan 0.000 0.438 24 S N 0.580 116.257 115.700 -0.038 0.000 2.359 24 S HA -0.202 4.268 4.470 0.000 0.000 0.224 24 S C 1.755 176.350 174.600 -0.010 0.000 1.035 24 S CA 1.427 59.628 58.200 0.001 0.000 1.018 24 S CB -0.430 62.806 63.200 0.060 0.000 0.876 24 S HN 0.346 nan 8.310 nan 0.000 0.448 25 Y N 2.326 122.510 120.300 -0.193 0.000 2.097 25 Y HA -0.138 4.412 4.550 0.000 0.000 0.282 25 Y C 1.923 177.712 175.900 -0.185 0.000 1.152 25 Y CA 1.406 59.378 58.100 -0.214 0.000 1.136 25 Y CB -0.654 37.477 38.460 -0.547 0.000 0.975 25 Y HN 0.141 nan 8.280 nan 0.000 0.498 26 L N -0.993 119.970 121.223 -0.434 0.000 2.042 26 L HA -0.247 4.093 4.340 0.000 0.000 0.210 26 L C 2.410 179.205 176.870 -0.125 0.000 1.076 26 L CA 1.305 55.818 54.840 -0.545 0.000 0.749 26 L CB -0.851 40.765 42.059 -0.738 0.000 0.893 26 L HN 0.154 nan 8.230 nan 0.000 0.432 27 V N -0.102 119.770 119.914 -0.070 0.000 2.343 27 V HA -0.280 3.840 4.120 0.000 0.000 0.247 27 V C 2.683 178.784 176.094 0.012 0.000 1.051 27 V CA 2.046 64.364 62.300 0.030 0.000 1.036 27 V CB -0.555 31.271 31.823 0.006 0.000 0.654 27 V HN 0.663 nan 8.190 nan 0.000 0.451 28 S N -0.667 114.999 115.700 -0.056 0.000 2.474 28 S HA -0.172 4.298 4.470 0.000 0.000 0.235 28 S C 1.657 176.221 174.600 -0.060 0.000 0.997 28 S CA 0.837 59.010 58.200 -0.046 0.000 0.949 28 S CB -0.234 62.945 63.200 -0.034 0.000 0.766 28 S HN 0.579 nan 8.310 nan 0.000 0.517 29 Q N 0.390 120.134 119.800 -0.092 0.000 2.280 29 Q HA 0.337 4.677 4.340 0.000 0.000 0.201 29 Q C 1.371 177.467 176.000 0.161 0.000 0.890 29 Q CA 0.675 56.484 55.803 0.009 0.000 0.947 29 Q CB 0.486 29.178 28.738 -0.076 0.000 1.081 29 Q HN 0.788 nan 8.270 nan 0.000 0.502 30 G N -0.966 107.918 108.800 0.139 0.000 2.255 30 G HA2 -0.158 3.802 3.960 0.000 0.000 0.196 30 G HA3 -0.158 3.802 3.960 0.000 0.000 0.196 30 G C -0.186 174.746 174.900 0.053 0.000 0.998 30 G CA -0.636 44.494 45.100 0.051 0.000 0.656 30 G HN 0.180 nan 8.290 nan 0.000 0.490 31 W N 1.807 123.083 121.300 -0.040 0.000 2.202 31 W HA 0.577 5.237 4.660 0.000 0.000 0.332 31 W C 0.338 176.845 176.519 -0.021 0.000 1.263 31 W CA 0.237 57.567 57.345 -0.025 0.000 1.223 31 W CB 1.083 30.445 29.460 -0.162 0.000 1.128 31 W HN 0.101 nan 8.180 nan 0.000 0.573 32 S N 2.587 118.392 115.700 0.174 0.000 2.499 32 S HA 0.103 4.573 4.470 0.000 0.000 0.275 32 S C 1.266 175.900 174.600 0.057 0.000 1.257 32 S CA -0.524 57.725 58.200 0.082 0.000 1.050 32 S CB 1.452 64.680 63.200 0.046 0.000 0.937 32 S HN 0.412 nan 8.310 nan 0.000 0.490 33 R N 2.292 122.802 120.500 0.017 0.000 2.096 33 R HA -0.189 4.151 4.340 0.000 0.000 0.240 33 R C 1.268 177.512 176.300 -0.093 0.000 1.139 33 R CA 2.236 58.320 56.100 -0.028 0.000 0.952 33 R CB -0.282 30.002 30.300 -0.027 0.000 0.854 33 R HN 0.790 nan 8.270 nan 0.000 0.436 34 D N -0.465 119.881 120.400 -0.090 0.000 2.378 34 D HA -0.109 4.531 4.640 0.000 0.000 0.227 34 D C 0.454 176.607 176.300 -0.245 0.000 1.012 34 D CA 0.901 54.803 54.000 -0.164 0.000 0.905 34 D CB 0.008 40.756 40.800 -0.088 0.000 0.895 34 D HN 0.215 nan 8.370 nan 0.000 0.532 35 K N -0.003 120.322 120.400 -0.125 0.000 2.514 35 K HA 0.280 4.600 4.320 0.000 0.000 0.207 35 K C -0.293 176.330 176.600 0.039 0.000 1.035 35 K CA -0.220 56.075 56.287 0.013 0.000 1.113 35 K CB 0.776 33.356 32.500 0.133 0.000 0.846 35 K HN 0.160 nan 8.250 nan 0.000 0.491 36 L N 1.535 122.637 121.223 -0.202 0.000 2.343 36 L HA 0.445 4.785 4.340 0.000 0.000 0.278 36 L C -1.096 175.645 176.870 -0.215 0.000 0.996 36 L CA -1.066 53.723 54.840 -0.085 0.000 0.831 36 L CB 0.656 42.664 42.059 -0.086 0.000 1.232 36 L HN -0.018 nan 8.230 nan 0.000 0.413 37 Y N 1.605 121.913 120.300 0.014 0.000 2.429 37 Y HA 0.747 5.297 4.550 -0.000 0.000 0.342 37 Y C 0.154 176.109 175.900 0.093 0.000 1.004 37 Y CA -1.053 57.112 58.100 0.108 0.000 1.075 37 Y CB 2.218 40.761 38.460 0.140 0.000 1.214 37 Y HN 0.532 nan 8.280 nan 0.000 0.455 38 A N 2.334 125.296 122.820 0.236 0.000 2.332 38 A HA 0.615 4.935 4.320 0.000 0.000 0.300 38 A C -0.982 176.434 177.584 -0.281 0.000 1.153 38 A CA -0.746 51.259 52.037 -0.054 0.000 0.764 38 A CB 0.835 19.840 19.000 0.008 0.000 1.174 38 A HN 0.662 nan 8.150 nan 0.000 0.467 39 V N 1.925 121.342 119.914 -0.829 0.000 3.185 39 V HA 0.318 4.438 4.120 0.000 0.000 0.305 39 V C -0.555 175.113 176.094 -0.709 0.000 1.090 39 V CA 0.011 61.489 62.300 -1.370 0.000 1.107 39 V CB 1.305 32.102 31.823 -1.711 0.000 1.061 39 V HN 0.839 nan 8.190 nan 0.000 0.480 40 D N 3.370 123.420 120.400 -0.583 0.000 2.542 40 D HA 0.310 4.950 4.640 0.000 0.000 0.252 40 D C -1.126 175.096 176.300 -0.131 0.000 1.222 40 D CA -0.055 53.836 54.000 -0.182 0.000 0.895 40 D CB 1.301 42.089 40.800 -0.020 0.000 1.207 40 D HN 0.315 nan 8.370 nan 0.000 0.558 41 F N 2.071 122.119 119.950 0.164 0.000 2.384 41 F HA 0.218 4.745 4.527 -0.000 0.000 0.338 41 F C 1.743 177.565 175.800 0.036 0.000 1.103 41 F CA -0.959 56.990 58.000 -0.085 0.000 1.157 41 F CB 0.607 39.469 39.000 -0.229 0.000 1.167 41 F HN 0.458 nan 8.300 nan 0.000 0.529 42 W N -0.317 121.145 121.300 0.269 0.000 2.640 42 W HA 0.047 4.707 4.660 -0.000 0.000 0.268 42 W C 0.103 176.706 176.519 0.141 0.000 1.263 42 W CA 0.148 57.589 57.345 0.160 0.000 1.344 42 W CB -0.542 28.982 29.460 0.106 0.000 1.093 42 W HN 0.343 nan 8.180 nan 0.000 0.603 43 D N 2.579 122.875 120.400 -0.173 0.000 2.435 43 D HA 0.045 4.685 4.640 0.000 0.000 0.230 43 D C 1.037 177.324 176.300 -0.022 0.000 1.215 43 D CA 0.197 54.118 54.000 -0.131 0.000 0.947 43 D CB 0.811 41.285 40.800 -0.544 0.000 1.048 43 D HN -0.267 nan 8.370 nan 0.000 0.512 44 K N 1.601 122.058 120.400 0.094 0.000 2.555 44 K HA -0.028 4.292 4.320 0.000 0.000 0.193 44 K C 1.575 178.212 176.600 0.061 0.000 1.032 44 K CA 0.419 56.770 56.287 0.107 0.000 1.004 44 K CB -0.324 32.233 32.500 0.095 0.000 0.804 44 K HN 0.523 nan 8.250 nan 0.000 0.496 45 T N -3.283 111.281 114.554 0.017 0.000 3.081 45 T HA 0.118 4.468 4.350 0.000 0.000 0.255 45 T C 1.340 176.013 174.700 -0.045 0.000 1.113 45 T CA 0.642 62.740 62.100 -0.004 0.000 1.082 45 T CB 0.036 68.900 68.868 -0.006 0.000 0.939 45 T HN 0.267 nan 8.240 nan 0.000 0.506 46 G N 2.271 111.013 108.800 -0.096 0.000 2.147 46 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 46 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 46 G C 0.193 174.945 174.900 -0.248 0.000 1.005 46 G CA 0.337 45.329 45.100 -0.180 0.000 0.713 46 G HN 1.218 nan 8.290 nan 0.000 0.515 47 T N -1.853 112.558 114.554 -0.239 0.000 2.940 47 T HA 0.328 4.678 4.350 0.000 0.000 0.309 47 T C 1.485 175.983 174.700 -0.337 0.000 1.056 47 T CA 0.323 62.289 62.100 -0.223 0.000 1.137 47 T CB 1.114 69.912 68.868 -0.116 0.000 0.976 47 T HN 0.067 nan 8.240 nan 0.000 0.547 48 N N 0.930 119.398 118.700 -0.387 0.000 2.120 48 N HA -0.118 4.622 4.740 0.000 0.000 0.188 48 N C 1.317 176.474 175.510 -0.589 0.000 1.024 48 N CA 1.149 53.797 53.050 -0.669 0.000 0.852 48 N CB -0.856 36.952 38.487 -1.131 0.000 1.003 48 N HN 0.804 nan 8.380 nan 0.000 0.424 49 Y N 2.169 122.190 120.300 -0.464 0.000 2.040 49 Y HA -0.235 4.315 4.550 -0.000 0.000 0.275 49 Y C 1.923 177.749 175.900 -0.124 0.000 1.171 49 Y CA 1.857 59.833 58.100 -0.207 0.000 1.123 49 Y CB -0.478 37.903 38.460 -0.131 0.000 0.963 49 Y HN 0.104 nan 8.280 nan 0.000 0.493 50 N N -0.059 118.473 118.700 -0.281 0.000 2.290 50 N HA -0.094 4.646 4.740 0.000 0.000 0.179 50 N C 1.376 176.573 175.510 -0.520 0.000 1.016 50 N CA 1.368 54.166 53.050 -0.421 0.000 0.871 50 N CB -0.479 37.701 38.487 -0.511 0.000 0.987 50 N HN 0.596 nan 8.380 nan 0.000 0.431 51 N N 0.325 118.646 118.700 -0.631 0.000 2.250 51 N HA -0.025 4.715 4.740 0.000 0.000 0.181 51 N C 1.911 177.187 175.510 -0.389 0.000 1.017 51 N CA 0.586 53.115 53.050 -0.869 0.000 0.866 51 N CB -0.031 37.496 38.487 -1.599 0.000 0.985 51 N HN 0.144 nan 8.380 nan 0.000 0.429 52 G N 2.378 111.087 108.800 -0.150 0.000 2.476 52 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 52 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 52 G C -0.853 174.131 174.900 0.140 0.000 1.164 52 G CA 0.843 46.064 45.100 0.202 0.000 0.768 52 G HN 0.309 nan 8.290 nan 0.000 0.560 53 P HA 0.020 nan 4.420 nan 0.000 0.217 53 P C 2.093 179.441 177.300 0.080 0.000 1.151 53 P CA 0.547 63.695 63.100 0.081 0.000 0.828 53 P CB -0.016 31.711 31.700 0.045 0.000 0.788 54 V N -0.361 119.603 119.914 0.084 0.000 2.427 54 V HA -0.197 3.923 4.120 0.000 0.000 0.248 54 V C 2.323 178.513 176.094 0.159 0.000 1.051 54 V CA 1.445 63.845 62.300 0.167 0.000 1.048 54 V CB -1.151 30.802 31.823 0.218 0.000 0.666 54 V HN 0.068 nan 8.190 nan 0.000 0.456 55 L N 0.133 121.439 121.223 0.137 0.000 2.056 55 L HA -0.084 4.257 4.340 0.000 0.000 0.207 55 L C 2.629 179.346 176.870 -0.255 0.000 1.078 55 L CA 2.328 57.162 54.840 -0.011 0.000 0.749 55 L CB -0.814 41.226 42.059 -0.031 0.000 0.901 55 L HN 0.317 nan 8.230 nan 0.000 0.433 56 S N -0.358 115.158 115.700 -0.305 0.000 2.359 56 S HA -0.257 4.213 4.470 0.000 0.000 0.223 56 S C 2.220 176.784 174.600 -0.060 0.000 1.039 56 S CA 1.670 59.712 58.200 -0.263 0.000 1.042 56 S CB -0.286 62.974 63.200 0.099 0.000 0.915 56 S HN 0.565 nan 8.310 nan 0.000 0.439 57 R N -0.956 119.558 120.500 0.024 0.000 2.096 57 R HA -0.042 4.298 4.340 0.000 0.000 0.235 57 R C 2.129 178.450 176.300 0.036 0.000 1.127 57 R CA 1.562 57.690 56.100 0.047 0.000 0.968 57 R CB -0.558 29.794 30.300 0.087 0.000 0.861 57 R HN 0.522 nan 8.270 nan 0.000 0.440 58 F N 0.997 120.888 119.950 -0.099 0.000 2.102 58 F HA -0.193 4.335 4.527 0.000 0.000 0.298 58 F C 2.123 177.817 175.800 -0.176 0.000 1.105 58 F CA 1.230 59.154 58.000 -0.126 0.000 1.239 58 F CB -0.210 38.703 39.000 -0.145 0.000 0.991 58 F HN -0.285 nan 8.300 nan 0.000 0.474 59 V N -0.022 119.834 119.914 -0.097 0.000 2.343 59 V HA -0.301 3.819 4.120 0.000 0.000 0.247 59 V C 2.323 178.315 176.094 -0.170 0.000 1.051 59 V CA 2.041 64.246 62.300 -0.159 0.000 1.036 59 V CB -0.713 31.063 31.823 -0.079 0.000 0.654 59 V HN 0.325 nan 8.190 nan 0.000 0.451 60 Q N 0.824 120.564 119.800 -0.100 0.000 2.084 60 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 60 Q C 2.197 178.113 176.000 -0.140 0.000 0.978 60 Q CA 2.133 57.891 55.803 -0.075 0.000 0.844 60 Q CB -0.463 28.262 28.738 -0.021 0.000 0.898 60 Q HN 0.650 nan 8.270 nan 0.000 0.426 61 K N -1.046 119.232 120.400 -0.203 0.000 2.148 61 K HA -0.076 4.244 4.320 0.000 0.000 0.204 61 K C 1.709 178.099 176.600 -0.351 0.000 1.050 61 K CA 1.274 57.415 56.287 -0.243 0.000 0.942 61 K CB 0.044 32.385 32.500 -0.265 0.000 0.724 61 K HN 0.139 nan 8.250 nan 0.000 0.446 62 V N 1.558 121.156 119.914 -0.526 0.000 2.453 62 V HA -0.200 3.920 4.120 0.000 0.000 0.247 62 V C 2.246 178.120 176.094 -0.367 0.000 1.048 62 V CA 1.367 63.254 62.300 -0.688 0.000 1.049 62 V CB -0.291 30.967 31.823 -0.942 0.000 0.672 62 V HN 0.310 nan 8.190 nan 0.000 0.457 63 L N -0.277 120.802 121.223 -0.240 0.000 2.056 63 L HA -0.149 4.191 4.340 0.000 0.000 0.207 63 L C 2.372 179.182 176.870 -0.099 0.000 1.078 63 L CA 1.430 56.191 54.840 -0.131 0.000 0.749 63 L CB -0.685 41.325 42.059 -0.082 0.000 0.901 63 L HN 0.329 nan 8.230 nan 0.000 0.433 64 D N -0.186 120.151 120.400 -0.105 0.000 2.097 64 D HA -0.228 4.412 4.640 0.000 0.000 0.195 64 D C 2.011 178.274 176.300 -0.063 0.000 0.989 64 D CA 1.266 55.223 54.000 -0.071 0.000 0.827 64 D CB -0.032 40.727 40.800 -0.068 0.000 0.966 64 D HN 0.392 nan 8.370 nan 0.000 0.456 65 E N 0.103 120.252 120.200 -0.086 0.000 2.106 65 E HA -0.138 4.212 4.350 0.000 0.000 0.192 65 E C 1.739 178.331 176.600 -0.014 0.000 0.984 65 E CA 1.653 58.025 56.400 -0.046 0.000 0.806 65 E CB 0.143 29.814 29.700 -0.048 0.000 0.750 65 E HN 0.339 nan 8.360 nan 0.000 0.458 66 T N -3.675 110.862 114.554 -0.028 0.000 3.051 66 T HA 0.226 4.576 4.350 0.000 0.000 0.255 66 T C 1.492 176.189 174.700 -0.005 0.000 1.085 66 T CA 0.639 62.744 62.100 0.009 0.000 1.109 66 T CB 0.377 69.263 68.868 0.029 0.000 0.921 66 T HN 0.330 nan 8.240 nan 0.000 0.488 67 G N 1.486 110.272 108.800 -0.023 0.000 2.160 67 G HA2 -0.011 3.949 3.960 0.000 0.000 0.251 67 G HA3 -0.011 3.949 3.960 0.000 0.000 0.251 67 G C 0.231 175.121 174.900 -0.017 0.000 1.008 67 G CA 0.034 45.122 45.100 -0.019 0.000 0.724 67 G HN 1.170 nan 8.290 nan 0.000 0.514 68 A N -0.748 122.060 122.820 -0.019 0.000 2.286 68 A HA 0.795 5.116 4.320 0.000 0.000 0.286 68 A C 1.242 178.816 177.584 -0.016 0.000 1.097 68 A CA 0.644 52.673 52.037 -0.012 0.000 0.821 68 A CB 0.607 19.605 19.000 -0.003 0.000 1.076 68 A HN 0.280 nan 8.150 nan 0.000 0.490 69 K N -0.064 120.330 120.400 -0.010 0.000 2.076 69 K HA 0.001 4.321 4.320 0.000 0.000 0.204 69 K C 0.063 176.659 176.600 -0.008 0.000 1.051 69 K CA 1.276 57.557 56.287 -0.010 0.000 0.949 69 K CB -0.022 32.473 32.500 -0.009 0.000 0.726 69 K HN 0.665 nan 8.250 nan 0.000 0.443 70 K N -0.201 120.197 120.400 -0.002 0.000 2.533 70 K HA 0.310 4.630 4.320 0.000 0.000 0.272 70 K C -1.141 175.465 176.600 0.011 0.000 0.985 70 K CA -0.834 55.456 56.287 0.003 0.000 0.876 70 K CB 2.602 35.102 32.500 0.001 0.000 1.452 70 K HN -0.142 nan 8.250 nan 0.000 0.439 71 V N -2.348 117.577 119.914 0.017 0.000 3.103 71 V HA 0.608 4.728 4.120 0.000 0.000 0.318 71 V C -0.922 175.191 176.094 0.033 0.000 1.114 71 V CA -0.732 61.583 62.300 0.026 0.000 1.020 71 V CB 1.871 33.696 31.823 0.005 0.000 1.085 71 V HN 0.596 nan 8.190 nan 0.000 0.446 72 D N 0.879 121.305 120.400 0.043 0.000 2.252 72 D HA 0.690 5.330 4.640 0.000 0.000 0.245 72 D C -0.734 175.567 176.300 0.003 0.000 1.009 72 D CA -0.055 53.959 54.000 0.024 0.000 0.870 72 D CB 2.313 43.147 40.800 0.056 0.000 1.251 72 D HN 0.622 nan 8.370 nan 0.000 0.460 73 I N 0.973 121.531 120.570 -0.019 0.000 2.509 73 I HA 0.323 4.493 4.170 0.000 0.000 0.293 73 I C -0.683 175.405 176.117 -0.048 0.000 1.020 73 I CA -0.984 60.299 61.300 -0.029 0.000 1.088 73 I CB 2.285 40.296 38.000 0.019 0.000 1.267 73 I HN -0.101 nan 8.210 nan 0.000 0.430 74 V N 5.135 124.986 119.914 -0.104 0.000 2.444 74 V HA 0.768 4.888 4.120 0.000 0.000 0.294 74 V C -0.082 175.975 176.094 -0.061 0.000 1.022 74 V CA -0.396 61.856 62.300 -0.081 0.000 0.850 74 V CB 1.452 33.186 31.823 -0.149 0.000 0.992 74 V HN 0.835 nan 8.190 nan 0.000 0.426 75 A N 3.415 126.301 122.820 0.109 0.000 2.435 75 A HA 0.780 5.100 4.320 0.000 0.000 0.304 75 A C -1.069 176.724 177.584 0.349 0.000 1.064 75 A CA -0.599 51.573 52.037 0.226 0.000 0.727 75 A CB 1.564 20.663 19.000 0.164 0.000 1.284 75 A HN 0.933 nan 8.150 nan 0.000 0.415 76 H N 1.398 120.645 119.070 0.295 0.000 2.469 76 H HA 0.532 5.088 4.556 -0.000 0.000 0.342 76 H C 0.837 176.254 175.328 0.148 0.000 1.115 76 H CA 0.470 56.611 56.048 0.156 0.000 1.204 76 H CB 1.524 31.303 29.762 0.030 0.000 1.492 76 H HN 0.997 nan 8.280 nan 0.000 0.499 77 S N 2.343 117.871 115.700 -0.286 0.000 4.110 77 S HA -0.377 4.093 4.470 0.000 0.000 0.573 77 S C 1.556 176.151 174.600 -0.007 0.000 1.936 77 S CA 1.965 60.074 58.200 -0.152 0.000 4.227 77 S CB -0.876 62.183 63.200 -0.235 0.000 0.327 77 S HN 0.816 nan 8.310 nan 0.000 0.532 78 M N 2.273 121.874 119.600 0.002 0.000 2.446 78 M HA 0.111 4.591 4.480 0.000 0.000 0.263 78 M C 1.775 178.094 176.300 0.030 0.000 1.066 78 M CA 2.222 57.526 55.300 0.006 0.000 1.087 78 M CB -1.074 31.519 32.600 -0.011 0.000 1.406 78 M HN 0.555 nan 8.290 nan 0.000 0.459 79 G N -1.140 107.716 108.800 0.093 0.000 2.443 79 G HA2 -0.099 3.861 3.960 0.000 0.000 0.219 79 G HA3 -0.099 3.861 3.960 0.000 0.000 0.219 79 G C 1.481 176.462 174.900 0.135 0.000 1.131 79 G CA 0.654 45.844 45.100 0.151 0.000 0.775 79 G HN 0.604 nan 8.290 nan 0.000 0.547 80 G N 1.165 110.036 108.800 0.118 0.000 2.404 80 G HA2 0.048 4.008 3.960 0.000 0.000 0.215 80 G HA3 0.048 4.008 3.960 0.000 0.000 0.215 80 G C 2.053 177.021 174.900 0.115 0.000 1.174 80 G CA 1.470 46.645 45.100 0.124 0.000 0.780 80 G HN 0.575 nan 8.290 nan 0.000 0.537 81 A N 1.384 124.249 122.820 0.074 0.000 1.902 81 A HA -0.110 4.210 4.320 0.000 0.000 0.217 81 A C 2.289 179.933 177.584 0.101 0.000 1.181 81 A CA 1.958 54.035 52.037 0.068 0.000 0.623 81 A CB -0.492 18.514 19.000 0.010 0.000 0.818 81 A HN 0.351 nan 8.150 nan 0.000 0.443 82 N N -0.135 118.596 118.700 0.051 0.000 2.120 82 N HA -0.111 4.629 4.740 0.000 0.000 0.188 82 N C 1.729 177.374 175.510 0.225 0.000 1.024 82 N CA 1.937 55.020 53.050 0.056 0.000 0.852 82 N CB -0.934 37.496 38.487 -0.094 0.000 1.003 82 N HN 0.499 nan 8.380 nan 0.000 0.424 83 T N 2.057 116.739 114.554 0.214 0.000 2.708 83 T HA 0.014 4.364 4.350 0.000 0.000 0.266 83 T C 2.157 177.036 174.700 0.297 0.000 1.037 83 T CA 0.680 62.943 62.100 0.272 0.000 1.146 83 T CB -0.273 68.722 68.868 0.212 0.000 0.865 83 T HN 0.130 nan 8.240 nan 0.000 0.435 84 L N -0.319 121.051 121.223 0.246 0.000 2.083 84 L HA -0.098 4.242 4.340 0.000 0.000 0.209 84 L C 2.390 179.385 176.870 0.209 0.000 1.083 84 L CA 1.506 56.468 54.840 0.204 0.000 0.752 84 L CB -0.618 41.530 42.059 0.147 0.000 0.899 84 L HN 0.286 nan 8.230 nan 0.000 0.433 85 Y N -0.150 120.246 120.300 0.160 0.000 2.181 85 Y HA -0.361 4.189 4.550 0.000 0.000 0.288 85 Y C 2.708 178.741 175.900 0.222 0.000 1.146 85 Y CA 1.699 59.944 58.100 0.242 0.000 1.164 85 Y CB -0.507 38.074 38.460 0.202 0.000 0.982 85 Y HN 0.181 nan 8.280 nan 0.000 0.515 86 Y N 0.498 120.897 120.300 0.166 0.000 2.128 86 Y HA -0.268 4.283 4.550 0.000 0.000 0.284 86 Y C 2.069 177.953 175.900 -0.026 0.000 1.154 86 Y CA 1.970 60.096 58.100 0.044 0.000 1.149 86 Y CB -0.837 37.689 38.460 0.110 0.000 0.976 86 Y HN 0.206 nan 8.280 nan 0.000 0.505 87 I N 0.258 120.665 120.570 -0.272 0.000 2.202 87 I HA -0.271 3.899 4.170 0.000 0.000 0.242 87 I C 2.614 178.542 176.117 -0.315 0.000 1.091 87 I CA 1.915 62.987 61.300 -0.380 0.000 1.368 87 I CB -0.415 37.522 38.000 -0.105 0.000 1.058 87 I HN 0.161 nan 8.210 nan 0.000 0.410 88 K N 0.316 120.537 120.400 -0.297 0.000 2.098 88 K HA -0.105 4.215 4.320 0.000 0.000 0.203 88 K C 1.724 177.924 176.600 -0.665 0.000 1.051 88 K CA 1.350 57.335 56.287 -0.502 0.000 0.957 88 K CB 0.055 32.160 32.500 -0.659 0.000 0.738 88 K HN 0.253 nan 8.250 nan 0.000 0.447 89 Y N -0.029 120.100 120.300 -0.285 0.000 2.444 89 Y HA 0.242 4.792 4.550 0.000 0.000 0.249 89 Y C 0.877 176.581 175.900 -0.327 0.000 1.134 89 Y CA -0.605 57.289 58.100 -0.343 0.000 1.261 89 Y CB 0.645 38.790 38.460 -0.526 0.000 1.143 89 Y HN -0.079 nan 8.280 nan 0.000 0.523 90 L N -0.442 120.658 121.223 -0.205 0.000 2.777 90 L HA 0.237 4.577 4.340 0.000 0.000 0.241 90 L C 0.658 177.444 176.870 -0.140 0.000 1.854 90 L CA -0.621 54.158 54.840 -0.100 0.000 2.070 90 L CB 0.328 42.425 42.059 0.062 0.000 2.441 90 L HN -0.024 nan 8.230 nan 0.000 0.587 91 D N -0.436 119.920 120.400 -0.074 0.000 2.460 91 D HA 0.028 4.668 4.640 0.000 0.000 0.229 91 D C 1.014 177.153 176.300 -0.269 0.000 1.170 91 D CA 0.145 54.086 54.000 -0.099 0.000 0.827 91 D CB 0.286 41.107 40.800 0.035 0.000 0.973 91 D HN 0.582 nan 8.370 nan 0.000 0.496 92 G N 0.218 108.545 108.800 -0.789 0.000 2.939 92 G HA2 0.061 4.021 3.960 0.000 0.000 0.210 92 G HA3 0.061 4.021 3.960 0.000 0.000 0.210 92 G C 1.500 176.131 174.900 -0.449 0.000 1.160 92 G CA 0.202 44.681 45.100 -1.035 0.000 0.770 92 G HN 0.371 nan 8.290 nan 0.000 0.543 93 G N 1.779 110.385 108.800 -0.324 0.000 2.507 93 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 93 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 93 G C 1.336 176.165 174.900 -0.119 0.000 1.119 93 G CA 1.350 46.338 45.100 -0.187 0.000 0.751 93 G HN 0.631 nan 8.290 nan 0.000 0.574 94 N N -1.174 117.464 118.700 -0.104 0.000 2.299 94 N HA 0.132 4.872 4.740 0.000 0.000 0.246 94 N C 0.711 176.196 175.510 -0.042 0.000 1.254 94 N CA -0.220 52.794 53.050 -0.061 0.000 0.879 94 N CB 0.322 38.781 38.487 -0.047 0.000 1.214 94 N HN 0.236 nan 8.380 nan 0.000 0.510 95 K N 0.058 120.432 120.400 -0.043 0.000 2.413 95 K HA 0.289 4.609 4.320 0.000 0.000 0.204 95 K C -0.545 176.070 176.600 0.024 0.000 1.041 95 K CA -0.025 56.266 56.287 0.007 0.000 1.082 95 K CB 1.702 34.240 32.500 0.063 0.000 0.871 95 K HN -0.050 nan 8.250 nan 0.000 0.535 96 V N 0.309 120.218 119.914 -0.009 0.000 2.709 96 V HA 0.416 4.536 4.120 0.000 0.000 0.308 96 V C 0.151 176.217 176.094 -0.047 0.000 1.062 96 V CA -0.579 61.715 62.300 -0.010 0.000 0.901 96 V CB 1.688 33.506 31.823 -0.009 0.000 1.003 96 V HN 0.149 nan 8.190 nan 0.000 0.425 97 A N 3.436 126.229 122.820 -0.044 0.000 1.983 97 A HA 0.413 4.733 4.320 0.000 0.000 0.207 97 A C 0.662 178.189 177.584 -0.096 0.000 1.412 97 A CA 0.231 52.237 52.037 -0.051 0.000 0.750 97 A CB 0.187 19.180 19.000 -0.012 0.000 1.047 97 A HN 0.692 nan 8.150 nan 0.000 0.504 98 N N -0.016 118.636 118.700 -0.080 0.000 2.321 98 N HA 0.528 5.268 4.740 0.000 0.000 0.299 98 N C -1.594 173.827 175.510 -0.148 0.000 1.048 98 N CA -0.074 52.911 53.050 -0.108 0.000 0.836 98 N CB 2.389 40.866 38.487 -0.017 0.000 1.269 98 N HN 0.044 nan 8.380 nan 0.000 0.486 99 V N 1.770 121.535 119.914 -0.248 0.000 2.540 99 V HA 0.491 4.611 4.120 0.000 0.000 0.302 99 V C -0.249 175.818 176.094 -0.044 0.000 1.035 99 V CA -0.734 61.452 62.300 -0.190 0.000 0.873 99 V CB 2.177 33.768 31.823 -0.386 0.000 0.992 99 V HN 0.323 nan 8.190 nan 0.000 0.428 100 V N 3.660 123.585 119.914 0.017 0.000 2.525 100 V HA 0.576 4.696 4.120 0.000 0.000 0.299 100 V C 0.052 176.206 176.094 0.100 0.000 1.034 100 V CA -0.445 61.892 62.300 0.060 0.000 0.863 100 V CB 2.272 34.111 31.823 0.027 0.000 0.999 100 V HN 1.028 nan 8.190 nan 0.000 0.423 101 T N 3.449 118.087 114.554 0.139 0.000 2.888 101 T HA 0.823 5.173 4.350 0.000 0.000 0.284 101 T C -0.726 174.073 174.700 0.165 0.000 1.017 101 T CA -0.719 61.478 62.100 0.161 0.000 1.022 101 T CB 1.541 70.510 68.868 0.169 0.000 1.013 101 T HN 0.373 nan 8.240 nan 0.000 0.465 102 L N 2.367 123.706 121.223 0.193 0.000 2.316 102 L HA 0.625 4.965 4.340 0.000 0.000 0.280 102 L C 1.193 178.197 176.870 0.223 0.000 1.006 102 L CA -0.992 53.967 54.840 0.199 0.000 0.836 102 L CB 1.071 43.255 42.059 0.207 0.000 1.221 102 L HN 1.153 nan 8.230 nan 0.000 0.418 103 G N 2.260 111.191 108.800 0.217 0.000 2.356 103 G HA2 -0.224 3.736 3.960 0.000 0.000 0.296 103 G HA3 -0.224 3.736 3.960 0.000 0.000 0.296 103 G C 0.562 175.564 174.900 0.171 0.000 1.022 103 G CA 0.214 45.455 45.100 0.234 0.000 0.961 103 G HN 0.954 nan 8.290 nan 0.000 0.510 104 G N -0.854 108.028 108.800 0.138 0.000 2.441 104 G HA2 0.617 4.577 3.960 0.000 0.000 0.243 104 G HA3 0.617 4.577 3.960 0.000 0.000 0.243 104 G C 0.691 175.617 174.900 0.043 0.000 1.281 104 G CA 0.380 45.533 45.100 0.088 0.000 0.854 104 G HN 1.591 nan 8.290 nan 0.000 0.560 105 A N 2.591 125.426 122.820 0.025 0.000 3.258 105 A HA 0.232 4.552 4.320 0.000 0.000 0.275 105 A C 1.570 179.153 177.584 -0.003 0.000 1.452 105 A CA -0.581 51.455 52.037 -0.001 0.000 1.120 105 A CB -0.389 18.606 19.000 -0.009 0.000 1.107 105 A HN 0.607 nan 8.150 nan 0.000 0.651 106 N N 1.207 119.902 118.700 -0.008 0.000 2.149 106 N HA -0.168 4.572 4.740 0.000 0.000 0.188 106 N C 1.404 176.897 175.510 -0.028 0.000 1.019 106 N CA 1.102 54.147 53.050 -0.008 0.000 0.857 106 N CB -0.173 38.300 38.487 -0.023 0.000 0.997 106 N HN 0.589 nan 8.380 nan 0.000 0.426 107 R N 0.711 121.171 120.500 -0.067 0.000 2.328 107 R HA 0.083 4.423 4.340 0.000 0.000 0.207 107 R C 1.567 177.864 176.300 -0.005 0.000 1.056 107 R CA 0.223 56.284 56.100 -0.064 0.000 1.016 107 R CB -0.217 30.003 30.300 -0.133 0.000 0.872 107 R HN 0.320 nan 8.270 nan 0.000 0.471 108 L N -0.254 120.971 121.223 0.003 0.000 2.610 108 L HA -0.022 4.318 4.340 0.000 0.000 0.232 108 L C 1.223 178.110 176.870 0.028 0.000 1.149 108 L CA 0.856 55.700 54.840 0.007 0.000 0.872 108 L CB -0.020 42.032 42.059 -0.012 0.000 0.992 108 L HN 0.114 nan 8.230 nan 0.000 0.447 109 T N -2.982 111.608 114.554 0.060 0.000 3.075 109 T HA 0.083 4.433 4.350 0.000 0.000 0.251 109 T C 0.550 175.345 174.700 0.158 0.000 0.979 109 T CA 0.382 62.570 62.100 0.146 0.000 1.033 109 T CB 0.971 69.955 68.868 0.194 0.000 1.104 109 T HN 0.196 nan 8.240 nan 0.000 0.473 110 T N 0.158 114.753 114.554 0.068 0.000 2.827 110 T HA 0.298 4.648 4.350 0.000 0.000 0.328 110 T C -1.128 173.547 174.700 -0.041 0.000 1.598 110 T CA -0.530 61.588 62.100 0.029 0.000 1.043 110 T CB 1.587 70.459 68.868 0.006 0.000 1.447 110 T HN -0.189 nan 8.240 nan 0.000 0.491 111 D N 1.298 121.665 120.400 -0.054 0.000 2.301 111 D HA 0.202 4.842 4.640 0.000 0.000 0.206 111 D C 0.179 176.409 176.300 -0.117 0.000 0.979 111 D CA 0.764 54.706 54.000 -0.095 0.000 0.874 111 D CB 0.460 41.218 40.800 -0.070 0.000 0.968 111 D HN 0.411 nan 8.370 nan 0.000 0.510 112 K N 0.737 121.069 120.400 -0.113 0.000 2.221 112 K HA 0.620 4.940 4.320 0.000 0.000 0.258 112 K C -0.590 175.871 176.600 -0.231 0.000 0.944 112 K CA -0.721 55.479 56.287 -0.145 0.000 0.823 112 K CB 2.635 35.073 32.500 -0.104 0.000 1.113 112 K HN -0.169 nan 8.250 nan 0.000 0.431 113 A N 4.629 127.245 122.820 -0.341 0.000 2.526 113 A HA 0.150 4.470 4.320 0.000 0.000 0.267 113 A C -2.227 175.087 177.584 -0.449 0.000 1.095 113 A CA -0.830 50.786 52.037 -0.702 0.000 0.775 113 A CB -0.728 17.761 19.000 -0.852 0.000 1.036 113 A HN 0.346 nan 8.150 nan 0.000 0.510 114 P HA 0.136 nan 4.420 nan 0.000 0.267 114 P C -2.031 175.316 177.300 0.078 0.000 1.209 114 P CA -0.987 62.059 63.100 -0.091 0.000 0.763 114 P CB 0.460 32.123 31.700 -0.062 0.000 0.816 115 P HA -0.040 nan 4.420 nan 0.000 0.220 115 P C 0.592 177.918 177.300 0.044 0.000 1.148 115 P CA 1.348 64.484 63.100 0.060 0.000 0.803 115 P CB -0.166 31.540 31.700 0.010 0.000 0.782 116 G N -1.219 107.583 108.800 0.003 0.000 2.757 116 G HA2 -0.124 3.836 3.960 0.000 0.000 0.638 116 G HA3 -0.124 3.836 3.960 0.000 0.000 0.638 116 G C 0.348 175.221 174.900 -0.045 0.000 1.344 116 G CA -0.054 45.026 45.100 -0.032 0.000 0.855 116 G HN 0.192 nan 8.290 nan 0.000 0.537 117 T N -2.606 111.914 114.554 -0.057 0.000 3.214 117 T HA 0.402 4.752 4.350 0.000 0.000 0.264 117 T C 0.121 174.800 174.700 -0.036 0.000 1.012 117 T CA 0.805 62.876 62.100 -0.049 0.000 0.901 117 T CB 0.504 69.337 68.868 -0.060 0.000 1.070 117 T HN 0.663 nan 8.240 nan 0.000 0.561 118 D N 2.208 122.591 120.400 -0.029 0.000 2.359 118 D HA 0.304 4.944 4.640 0.000 0.000 0.230 118 D C -1.640 174.651 176.300 -0.016 0.000 1.118 118 D CA -2.340 51.647 54.000 -0.022 0.000 0.844 118 D CB 2.032 42.820 40.800 -0.020 0.000 1.059 118 D HN -0.013 nan 8.370 nan 0.000 0.493 119 P HA -0.105 nan 4.420 nan 0.000 0.217 119 P C 0.678 177.973 177.300 -0.008 0.000 1.148 119 P CA 0.928 64.021 63.100 -0.011 0.000 0.828 119 P CB 0.358 32.051 31.700 -0.011 0.000 0.783 120 N N -1.575 117.120 118.700 -0.008 0.000 2.373 120 N HA 0.013 4.753 4.740 0.000 0.000 0.181 120 N C 0.470 175.978 175.510 -0.004 0.000 1.082 120 N CA 0.562 53.608 53.050 -0.006 0.000 0.885 120 N CB 0.196 38.679 38.487 -0.007 0.000 0.977 120 N HN 0.199 nan 8.380 nan 0.000 0.462 121 Q N 0.888 120.685 119.800 -0.004 0.000 2.313 121 Q HA 0.268 4.608 4.340 0.000 0.000 0.255 121 Q C -1.569 174.431 176.000 0.000 0.000 0.944 121 Q CA -0.342 55.460 55.803 -0.001 0.000 0.881 121 Q CB 1.318 30.054 28.738 -0.004 0.000 1.375 121 Q HN -0.113 nan 8.270 nan 0.000 0.422 122 K N 3.362 123.769 120.400 0.011 0.000 2.237 122 K HA 0.391 4.711 4.320 0.000 0.000 0.270 122 K C -0.015 176.599 176.600 0.023 0.000 1.015 122 K CA -0.406 55.897 56.287 0.027 0.000 0.949 122 K CB 0.755 33.283 32.500 0.046 0.000 0.976 122 K HN 0.600 nan 8.250 nan 0.000 0.472 123 I N 3.606 124.196 120.570 0.033 0.000 2.556 123 I HA -0.006 4.164 4.170 0.000 0.000 0.284 123 I C 0.106 176.197 176.117 -0.042 0.000 1.114 123 I CA -0.038 61.226 61.300 -0.060 0.000 1.418 123 I CB 0.194 38.126 38.000 -0.112 0.000 1.394 123 I HN 0.265 nan 8.210 nan 0.000 0.552 124 L N 7.013 128.149 121.223 -0.145 0.000 2.309 124 L HA 0.433 4.773 4.340 0.000 0.000 0.282 124 L C -1.013 175.744 176.870 -0.189 0.000 1.036 124 L CA -0.657 54.162 54.840 -0.035 0.000 0.806 124 L CB 0.887 42.945 42.059 -0.002 0.000 1.220 124 L HN 0.403 nan 8.230 nan 0.000 0.429 125 Y N 0.278 120.595 120.300 0.028 0.000 2.446 125 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 125 Y C 0.085 176.010 175.900 0.042 0.000 0.984 125 Y CA -0.811 57.310 58.100 0.035 0.000 1.058 125 Y CB 2.435 40.913 38.460 0.031 0.000 1.220 125 Y HN 0.359 nan 8.280 nan 0.000 0.455 126 T N 1.618 116.287 114.554 0.193 0.000 2.890 126 T HA 0.320 4.670 4.350 0.000 0.000 0.295 126 T C -0.902 173.890 174.700 0.153 0.000 0.993 126 T CA -0.825 61.356 62.100 0.136 0.000 0.979 126 T CB 1.097 70.014 68.868 0.082 0.000 0.967 126 T HN 0.495 nan 8.240 nan 0.000 0.441 127 S N 4.136 119.935 115.700 0.165 0.000 2.498 127 S HA 0.624 5.094 4.470 0.000 0.000 0.324 127 S C -0.284 174.441 174.600 0.209 0.000 1.071 127 S CA -0.704 57.623 58.200 0.212 0.000 1.113 127 S CB -0.213 63.130 63.200 0.239 0.000 0.976 127 S HN 0.566 nan 8.310 nan 0.000 0.462 128 I N 6.281 126.935 120.570 0.140 0.000 2.392 128 I HA 0.529 4.699 4.170 0.000 0.000 0.295 128 I C -0.851 175.324 176.117 0.096 0.000 0.985 128 I CA -0.914 60.373 61.300 -0.021 0.000 1.221 128 I CB 1.134 39.119 38.000 -0.025 0.000 1.366 128 I HN 0.715 nan 8.210 nan 0.000 0.467 129 Y N 2.501 122.807 120.300 0.011 0.000 2.558 129 Y HA 0.622 5.172 4.550 -0.000 0.000 0.333 129 Y C -0.722 175.174 175.900 -0.007 0.000 1.125 129 Y CA -1.190 56.925 58.100 0.025 0.000 1.039 129 Y CB 1.123 39.604 38.460 0.036 0.000 1.331 129 Y HN 0.412 nan 8.280 nan 0.000 0.456 130 S N 0.653 116.443 115.700 0.149 0.000 2.525 130 S HA 0.365 4.836 4.470 0.000 0.000 0.290 130 S C 0.863 175.558 174.600 0.159 0.000 1.152 130 S CA -0.041 58.200 58.200 0.069 0.000 1.072 130 S CB 0.979 64.216 63.200 0.063 0.000 1.027 130 S HN 1.071 nan 8.310 nan 0.000 0.500 131 S N 2.335 118.126 115.700 0.151 0.000 2.515 131 S HA 0.034 4.504 4.470 0.000 0.000 0.231 131 S C 0.405 175.102 174.600 0.161 0.000 0.987 131 S CA 0.519 58.847 58.200 0.213 0.000 0.936 131 S CB -0.152 63.253 63.200 0.343 0.000 0.766 131 S HN 0.758 nan 8.310 nan 0.000 0.528 132 D N 1.516 121.999 120.400 0.139 0.000 2.388 132 D HA 0.151 4.791 4.640 0.000 0.000 0.221 132 D C -0.519 175.842 176.300 0.101 0.000 1.133 132 D CA 0.003 54.067 54.000 0.105 0.000 0.831 132 D CB 0.038 40.894 40.800 0.093 0.000 0.962 132 D HN 0.388 nan 8.370 nan 0.000 0.502 133 D N 1.316 121.789 120.400 0.121 0.000 2.339 133 D HA 0.026 4.666 4.640 0.000 0.000 0.256 133 D C 1.215 177.559 176.300 0.074 0.000 1.214 133 D CA -0.159 53.922 54.000 0.134 0.000 0.877 133 D CB 0.984 41.895 40.800 0.185 0.000 1.111 133 D HN -0.136 nan 8.370 nan 0.000 0.478 134 M N 3.935 123.566 119.600 0.052 0.000 2.502 134 M HA 0.007 4.487 4.480 0.000 0.000 0.243 134 M C 1.062 177.336 176.300 -0.043 0.000 1.130 134 M CA 0.072 55.379 55.300 0.012 0.000 1.055 134 M CB 0.094 32.706 32.600 0.020 0.000 1.457 134 M HN 0.441 nan 8.290 nan 0.000 0.488 135 I N -0.617 119.881 120.570 -0.120 0.000 2.899 135 I HA 0.126 4.296 4.170 0.000 0.000 0.257 135 I C 0.847 176.805 176.117 -0.265 0.000 1.115 135 I CA 0.649 61.790 61.300 -0.266 0.000 1.451 135 I CB -0.428 37.227 38.000 -0.575 0.000 1.251 135 I HN -0.147 nan 8.210 nan 0.000 0.456 136 V N 4.747 124.497 119.914 -0.273 0.000 2.357 136 V HA 0.292 4.412 4.120 0.000 0.000 0.284 136 V C 0.364 176.447 176.094 -0.018 0.000 1.018 136 V CA -0.584 61.643 62.300 -0.122 0.000 0.841 136 V CB 1.195 32.979 31.823 -0.066 0.000 0.991 136 V HN 0.259 nan 8.190 nan 0.000 0.437 137 M N 2.709 122.307 119.600 -0.003 0.000 2.239 137 M HA 0.332 4.812 4.480 0.000 0.000 0.348 137 M C 0.941 177.250 176.300 0.016 0.000 1.239 137 M CA 0.359 55.677 55.300 0.029 0.000 1.114 137 M CB -0.215 32.411 32.600 0.042 0.000 1.641 137 M HN 0.548 nan 8.290 nan 0.000 0.453 138 N N 1.314 120.014 118.700 -0.000 0.000 2.132 138 N HA -0.255 4.485 4.740 0.000 0.000 0.191 138 N C 1.467 176.834 175.510 -0.240 0.000 1.015 138 N CA 1.758 54.704 53.050 -0.174 0.000 0.864 138 N CB -0.440 37.994 38.487 -0.089 0.000 1.006 138 N HN 0.780 nan 8.380 nan 0.000 0.430 139 Y N 1.923 122.124 120.300 -0.165 0.000 2.139 139 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 139 Y C 1.937 177.753 175.900 -0.141 0.000 1.179 139 Y CA 1.443 59.461 58.100 -0.137 0.000 1.161 139 Y CB -0.290 38.123 38.460 -0.078 0.000 0.970 139 Y HN 0.035 nan 8.280 nan 0.000 0.511 140 L N -0.929 120.229 121.223 -0.107 0.000 2.156 140 L HA -0.176 4.164 4.340 0.000 0.000 0.208 140 L C 2.432 179.176 176.870 -0.209 0.000 1.095 140 L CA 1.257 56.002 54.840 -0.159 0.000 0.770 140 L CB -0.541 41.513 42.059 -0.008 0.000 0.914 140 L HN 0.156 nan 8.230 nan 0.000 0.439 141 S N -0.889 114.668 115.700 -0.239 0.000 2.395 141 S HA 0.009 4.479 4.470 0.000 0.000 0.225 141 S C 0.864 175.292 174.600 -0.287 0.000 1.027 141 S CA 0.314 58.380 58.200 -0.224 0.000 0.965 141 S CB -0.103 62.960 63.200 -0.228 0.000 0.812 141 S HN 0.314 nan 8.310 nan 0.000 0.482 142 R N 1.303 121.523 120.500 -0.467 0.000 2.502 142 R HA 0.163 4.503 4.340 0.000 0.000 0.292 142 R C -0.709 175.464 176.300 -0.212 0.000 0.998 142 R CA 0.375 56.285 56.100 -0.318 0.000 1.056 142 R CB 0.077 30.186 30.300 -0.319 0.000 0.939 142 R HN 0.274 nan 8.270 nan 0.000 0.411 143 L N 3.726 124.880 121.223 -0.114 0.000 2.319 143 L HA 0.212 4.552 4.340 0.000 0.000 0.281 143 L C -0.642 176.163 176.870 -0.108 0.000 1.005 143 L CA -1.002 53.761 54.840 -0.129 0.000 0.828 143 L CB 1.777 43.759 42.059 -0.129 0.000 1.227 143 L HN 0.539 nan 8.230 nan 0.000 0.415 144 D N 3.008 123.338 120.400 -0.118 0.000 2.531 144 D HA 0.227 4.867 4.640 0.000 0.000 0.239 144 D C 1.120 177.370 176.300 -0.083 0.000 1.144 144 D CA 1.566 55.515 54.000 -0.085 0.000 0.869 144 D CB 1.058 41.811 40.800 -0.079 0.000 1.160 144 D HN 0.847 nan 8.370 nan 0.000 0.484 145 G N 1.096 109.870 108.800 -0.044 0.000 2.199 145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.254 145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.254 145 G C 0.536 175.435 174.900 -0.000 0.000 0.982 145 G CA 0.375 45.460 45.100 -0.026 0.000 0.632 145 G HN 0.862 nan 8.290 nan 0.000 0.529 146 A N -0.261 122.555 122.820 -0.006 0.000 2.242 146 A HA 0.805 5.125 4.320 0.000 0.000 0.304 146 A C 0.692 178.324 177.584 0.081 0.000 1.100 146 A CA 0.170 52.243 52.037 0.061 0.000 0.860 146 A CB 0.509 19.540 19.000 0.052 0.000 1.168 146 A HN 0.635 nan 8.150 nan 0.000 0.503 147 R N 1.635 122.200 120.500 0.109 0.000 2.248 147 R HA 0.106 4.446 4.340 0.000 0.000 0.337 147 R C -1.113 175.249 176.300 0.103 0.000 1.106 147 R CA -0.247 55.906 56.100 0.088 0.000 0.959 147 R CB -0.213 30.134 30.300 0.078 0.000 1.075 147 R HN 0.708 nan 8.270 nan 0.000 0.480 148 N N 3.988 122.758 118.700 0.116 0.000 2.414 148 N HA 0.142 4.882 4.740 0.000 0.000 0.256 148 N C -1.017 174.542 175.510 0.080 0.000 1.029 148 N CA -0.160 53.013 53.050 0.204 0.000 0.948 148 N CB 2.078 40.726 38.487 0.268 0.000 1.102 148 N HN 0.227 nan 8.380 nan 0.000 0.496 149 V N 2.494 122.341 119.914 -0.111 0.000 2.409 149 V HA 0.255 4.375 4.120 0.000 0.000 0.291 149 V C 0.162 175.786 176.094 -0.784 0.000 1.020 149 V CA -0.787 61.333 62.300 -0.300 0.000 0.848 149 V CB 1.828 33.541 31.823 -0.183 0.000 0.990 149 V HN 0.546 nan 8.190 nan 0.000 0.430 150 Q N 5.130 124.540 119.800 -0.651 0.000 2.314 150 Q HA 0.670 5.010 4.340 0.000 0.000 0.259 150 Q C -0.679 174.977 176.000 -0.572 0.000 0.951 150 Q CA -0.482 54.878 55.803 -0.740 0.000 0.909 150 Q CB 1.613 30.185 28.738 -0.277 0.000 1.236 150 Q HN 0.891 nan 8.270 nan 0.000 0.444 151 I N -0.238 119.993 120.570 -0.564 0.000 3.217 151 I HA 0.612 4.782 4.170 0.000 0.000 0.308 151 I C -0.703 174.991 176.117 -0.705 0.000 1.091 151 I CA -1.006 59.958 61.300 -0.561 0.000 1.013 151 I CB 1.927 39.760 38.000 -0.279 0.000 1.250 151 I HN 0.550 nan 8.210 nan 0.000 0.496 152 H N 0.176 119.230 119.070 -0.026 0.000 2.894 152 H HA 0.421 4.977 4.556 -0.000 0.000 0.368 152 H C 0.416 175.740 175.328 -0.006 0.000 1.181 152 H CA -0.280 55.765 56.048 -0.004 0.000 1.146 152 H CB 1.815 31.577 29.762 -0.000 0.000 1.839 152 H HN 1.072 nan 8.280 nan 0.000 0.557 153 G N 0.526 109.408 108.800 0.136 0.000 2.153 153 G HA2 -0.247 3.713 3.960 0.000 0.000 0.252 153 G HA3 -0.247 3.713 3.960 0.000 0.000 0.252 153 G C -0.292 174.630 174.900 0.036 0.000 0.994 153 G CA 0.522 45.663 45.100 0.069 0.000 0.698 153 G HN 0.426 nan 8.290 nan 0.000 0.521 154 V N 0.058 119.993 119.914 0.035 0.000 2.540 154 V HA 0.813 4.933 4.120 0.000 0.000 0.302 154 V C 1.069 177.193 176.094 0.051 0.000 1.035 154 V CA -0.295 62.017 62.300 0.020 0.000 0.873 154 V CB 1.643 33.459 31.823 -0.012 0.000 0.992 154 V HN 0.675 nan 8.190 nan 0.000 0.428 155 G N 0.484 109.315 108.800 0.052 0.000 2.616 155 G HA2 0.242 4.202 3.960 0.000 0.000 0.268 155 G HA3 0.242 4.202 3.960 0.000 0.000 0.268 155 G C 0.613 175.590 174.900 0.129 0.000 1.213 155 G CA 0.092 45.246 45.100 0.090 0.000 0.926 155 G HN 0.898 nan 8.290 nan 0.000 0.523 156 H N 0.117 119.235 119.070 0.080 0.000 2.290 156 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 156 H C 2.506 177.951 175.328 0.194 0.000 1.087 156 H CA 2.153 58.279 56.048 0.129 0.000 1.291 156 H CB 0.114 29.936 29.762 0.101 0.000 1.369 156 H HN 0.244 nan 8.280 nan 0.000 0.492 157 M N -0.465 119.184 119.600 0.081 0.000 2.319 157 M HA 0.050 4.530 4.480 0.000 0.000 0.265 157 M C 2.549 178.823 176.300 -0.044 0.000 1.068 157 M CA 1.102 56.395 55.300 -0.013 0.000 1.118 157 M CB -1.247 31.392 32.600 0.065 0.000 1.395 157 M HN 0.487 nan 8.290 nan 0.000 0.435 158 G N 0.440 109.250 108.800 0.015 0.000 2.479 158 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 158 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 158 G C 1.657 176.530 174.900 -0.044 0.000 1.115 158 G CA 0.414 45.527 45.100 0.021 0.000 0.757 158 G HN 0.418 nan 8.290 nan 0.000 0.560 159 L N -0.232 120.934 121.223 -0.096 0.000 2.187 159 L HA -0.042 4.298 4.340 0.000 0.000 0.213 159 L C 2.642 179.376 176.870 -0.227 0.000 1.100 159 L CA 0.518 55.281 54.840 -0.129 0.000 0.765 159 L CB -0.286 41.728 42.059 -0.075 0.000 0.904 159 L HN 0.214 nan 8.230 nan 0.000 0.437 160 L N -1.836 119.152 121.223 -0.392 0.000 2.465 160 L HA -0.157 4.183 4.340 0.000 0.000 0.224 160 L C 1.081 177.526 176.870 -0.708 0.000 1.145 160 L CA 0.874 55.339 54.840 -0.627 0.000 0.834 160 L CB -0.118 41.395 42.059 -0.911 0.000 0.944 160 L HN 0.266 nan 8.230 nan 0.000 0.451 161 Y N -2.235 117.991 120.300 -0.124 0.000 2.675 161 Y HA 0.212 4.762 4.550 0.000 0.000 0.248 161 Y C 1.113 176.672 175.900 -0.567 0.000 1.161 161 Y CA -0.562 57.405 58.100 -0.222 0.000 1.203 161 Y CB 0.488 38.866 38.460 -0.138 0.000 1.262 161 Y HN -0.123 nan 8.280 nan 0.000 0.544 162 S N -0.187 115.261 115.700 -0.419 0.000 2.531 162 S HA 0.104 4.574 4.470 0.000 0.000 0.279 162 S C 1.381 175.560 174.600 -0.702 0.000 1.305 162 S CA 0.017 57.966 58.200 -0.419 0.000 1.058 162 S CB 1.035 64.097 63.200 -0.229 0.000 0.899 162 S HN 0.352 nan 8.310 nan 0.000 0.493 163 S N 3.903 119.288 115.700 -0.526 0.000 2.382 163 S HA -0.109 4.361 4.470 0.000 0.000 0.228 163 S C 1.931 176.358 174.600 -0.288 0.000 1.027 163 S CA 1.127 59.052 58.200 -0.458 0.000 0.991 163 S CB -0.272 62.784 63.200 -0.241 0.000 0.823 163 S HN 0.824 nan 8.310 nan 0.000 0.469 164 Q N 0.270 119.944 119.800 -0.210 0.000 2.050 164 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 164 Q C 2.282 178.210 176.000 -0.120 0.000 0.980 164 Q CA 1.469 57.193 55.803 -0.132 0.000 0.840 164 Q CB -0.276 28.394 28.738 -0.113 0.000 0.898 164 Q HN 0.380 nan 8.270 nan 0.000 0.424 165 V N 0.107 119.936 119.914 -0.141 0.000 2.295 165 V HA -0.279 3.841 4.120 0.000 0.000 0.246 165 V C 1.972 178.069 176.094 0.005 0.000 1.049 165 V CA 1.688 63.950 62.300 -0.064 0.000 1.024 165 V CB -0.806 30.985 31.823 -0.054 0.000 0.648 165 V HN 0.348 nan 8.190 nan 0.000 0.447 166 Y N 0.643 120.741 120.300 -0.337 0.000 2.069 166 Y HA -0.269 4.281 4.550 -0.000 0.000 0.278 166 Y C 3.045 178.707 175.900 -0.397 0.000 1.175 166 Y CA 1.515 59.245 58.100 -0.615 0.000 1.134 166 Y CB -1.419 36.289 38.460 -1.254 0.000 0.965 166 Y HN 0.292 nan 8.280 nan 0.000 0.498 167 S N -0.234 115.415 115.700 -0.085 0.000 2.370 167 S HA -0.151 4.319 4.470 0.000 0.000 0.226 167 S C 2.101 176.743 174.600 0.070 0.000 1.033 167 S CA 1.201 59.440 58.200 0.063 0.000 1.011 167 S CB -0.475 62.746 63.200 0.036 0.000 0.852 167 S HN 0.420 nan 8.310 nan 0.000 0.457 168 L N 0.658 121.892 121.223 0.019 0.000 2.156 168 L HA 0.022 4.362 4.340 0.000 0.000 0.208 168 L C 2.320 179.206 176.870 0.028 0.000 1.095 168 L CA 0.845 55.696 54.840 0.017 0.000 0.770 168 L CB -0.428 41.621 42.059 -0.017 0.000 0.914 168 L HN 0.352 nan 8.230 nan 0.000 0.439 169 I N -0.010 120.571 120.570 0.019 0.000 2.179 169 I HA -0.319 3.851 4.170 0.000 0.000 0.242 169 I C 2.713 178.822 176.117 -0.014 0.000 1.088 169 I CA 1.351 62.645 61.300 -0.010 0.000 1.357 169 I CB -0.281 37.688 38.000 -0.052 0.000 1.051 169 I HN 0.247 nan 8.210 nan 0.000 0.409 170 K N 1.242 121.669 120.400 0.046 0.000 2.032 170 K HA -0.237 4.083 4.320 0.000 0.000 0.209 170 K C 1.950 178.641 176.600 0.152 0.000 1.048 170 K CA 1.755 58.087 56.287 0.076 0.000 0.927 170 K CB -0.047 32.585 32.500 0.220 0.000 0.712 170 K HN 0.334 nan 8.250 nan 0.000 0.441 171 E N -0.697 119.577 120.200 0.124 0.000 2.085 171 E HA -0.160 4.190 4.350 0.000 0.000 0.194 171 E C 2.013 178.673 176.600 0.099 0.000 0.994 171 E CA 1.119 57.586 56.400 0.112 0.000 0.801 171 E CB -0.184 29.564 29.700 0.080 0.000 0.743 171 E HN 0.563 nan 8.360 nan 0.000 0.453 172 G N 1.317 110.161 108.800 0.073 0.000 2.404 172 G HA2 -0.220 3.740 3.960 0.000 0.000 0.215 172 G HA3 -0.220 3.740 3.960 0.000 0.000 0.215 172 G C 1.563 176.509 174.900 0.077 0.000 1.174 172 G CA 0.332 45.468 45.100 0.060 0.000 0.780 172 G HN 0.094 nan 8.290 nan 0.000 0.537 173 L N 0.491 121.769 121.223 0.091 0.000 2.275 173 L HA 0.027 4.367 4.340 0.000 0.000 0.215 173 L C 1.552 178.585 176.870 0.271 0.000 1.119 173 L CA 0.448 55.387 54.840 0.165 0.000 0.790 173 L CB -0.211 41.931 42.059 0.139 0.000 0.919 173 L HN 0.123 nan 8.230 nan 0.000 0.443 174 N N 0.241 119.090 118.700 0.249 0.000 2.295 174 N HA 0.107 4.847 4.740 0.000 0.000 0.221 174 N C 1.121 176.710 175.510 0.132 0.000 1.129 174 N CA 0.821 54.005 53.050 0.223 0.000 0.836 174 N CB 0.879 39.503 38.487 0.229 0.000 1.040 174 N HN 0.344 nan 8.380 nan 0.000 0.494 175 G N -0.589 108.275 108.800 0.107 0.000 2.141 175 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 175 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 175 G C 1.000 175.936 174.900 0.060 0.000 0.984 175 G CA 0.083 45.225 45.100 0.070 0.000 0.660 175 G HN 0.449 nan 8.290 nan 0.000 0.525 176 G N 0.350 109.190 108.800 0.067 0.000 2.744 176 G HA2 0.445 4.405 3.960 0.000 0.000 0.211 176 G HA3 0.445 4.405 3.960 0.000 0.000 0.211 176 G C 1.135 176.069 174.900 0.056 0.000 1.143 176 G CA 1.074 46.209 45.100 0.059 0.000 0.788 176 G HN 1.299 nan 8.290 nan 0.000 0.534 177 G N -0.800 108.034 108.800 0.056 0.000 2.636 177 G HA2 0.469 4.429 3.960 0.000 0.000 0.246 177 G HA3 0.469 4.429 3.960 0.000 0.000 0.246 177 G C -0.285 174.661 174.900 0.076 0.000 1.216 177 G CA -0.291 44.850 45.100 0.068 0.000 0.854 177 G HN 0.395 nan 8.290 nan 0.000 0.572 178 Q N -0.686 119.180 119.800 0.109 0.000 2.528 178 Q HA 0.513 4.853 4.340 0.000 0.000 0.289 178 Q C -1.004 175.082 176.000 0.144 0.000 1.091 178 Q CA -0.964 54.899 55.803 0.101 0.000 0.797 178 Q CB 2.456 31.241 28.738 0.079 0.000 1.466 178 Q HN 0.517 nan 8.270 nan 0.000 0.436 179 N N 0.082 118.844 118.700 0.104 0.000 3.466 179 N HA 0.006 4.746 4.740 0.000 0.000 0.217 179 N C -0.954 174.587 175.510 0.053 0.000 1.265 179 N CA 0.176 53.287 53.050 0.101 0.000 0.887 179 N CB 1.156 39.746 38.487 0.171 0.000 1.626 179 N HN 0.707 nan 8.380 nan 0.000 0.700 180 T N -1.212 113.359 114.554 0.027 0.000 3.086 180 T HA 0.261 4.611 4.350 0.000 0.000 0.250 180 T C 0.523 175.225 174.700 0.004 0.000 1.074 180 T CA 0.052 62.161 62.100 0.016 0.000 0.988 180 T CB 0.107 68.982 68.868 0.012 0.000 0.988 180 T HN 0.273 nan 8.240 nan 0.000 0.530 181 N N 0.000 118.698 118.700 -0.003 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 181 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667