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 1rkv_1_B DATA FIRST_RESID 0 DATA SEQUENCE DMEIACLDLE GVLVPEIWIA FAEKTGIDAL KATTRDIPDY DVLMKQRLRI DATA SEQUENCE LDEHGLKLGD IQEVIATLKP LEGAVEFVDW LRERFQVVIL SDTFYEFSQP DATA SEQUENCE LMRQLGFPTL LCHKLEIDDS DRVVGYQLRQ KDPKRQSVIA FKSLYYRVIA DATA SEQUENCE AGDSYNDTTM LSEAHAGILF HAPENVIREF PQFPAVHTYE DLKREFLKAS DATA SEQUENCE SRSLSL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.292 176.300 -0.013 0.000 2.045 0 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 0 D CB 0.000 40.782 40.800 -0.029 0.000 0.688 1 M N 1.657 121.244 119.600 -0.023 0.000 2.080 1 M HA 0.288 4.768 4.480 -0.001 0.000 0.350 1 M C -0.358 176.064 176.300 0.203 0.000 1.173 1 M CA 0.330 55.649 55.300 0.032 0.000 1.052 1 M CB 1.359 33.856 32.600 -0.170 0.000 1.577 1 M HN -0.204 nan 8.290 nan 0.000 0.455 2 E N 3.580 123.937 120.200 0.263 0.000 2.210 2 E HA 0.550 4.899 4.350 -0.001 0.000 0.266 2 E C -1.081 175.664 176.600 0.242 0.000 0.883 2 E CA -0.774 55.804 56.400 0.297 0.000 0.761 2 E CB 2.714 32.618 29.700 0.341 0.000 1.156 2 E HN 0.454 nan 8.360 nan 0.000 0.412 3 I N 1.925 122.550 120.570 0.092 0.000 2.404 3 I HA 0.391 4.560 4.170 -0.001 0.000 0.293 3 I C -0.077 175.989 176.117 -0.085 0.000 0.992 3 I CA -0.827 60.376 61.300 -0.162 0.000 1.149 3 I CB 1.262 38.913 38.000 -0.582 0.000 1.315 3 I HN 0.530 nan 8.210 nan 0.000 0.446 4 A N 6.085 128.829 122.820 -0.127 0.000 2.249 4 A HA 0.504 4.823 4.320 -0.001 0.000 0.314 4 A C -0.451 177.067 177.584 -0.110 0.000 1.290 4 A CA -0.307 51.652 52.037 -0.131 0.000 0.893 4 A CB 0.226 18.946 19.000 -0.467 0.000 1.165 4 A HN 0.765 nan 8.150 nan 0.000 0.530 5 C N 3.657 122.939 119.300 -0.031 0.000 2.273 5 C HA 0.616 5.075 4.460 -0.001 0.000 0.328 5 C C 0.103 175.112 174.990 0.033 0.000 1.275 5 C CA -0.375 58.625 59.018 -0.029 0.000 1.704 5 C CB -0.725 27.008 27.740 -0.013 0.000 2.326 5 C HN 0.742 nan 8.230 nan 0.000 0.517 6 L N 2.955 124.196 121.223 0.030 0.000 2.346 6 L HA 0.454 4.794 4.340 -0.001 0.000 0.276 6 L C -0.077 176.817 176.870 0.040 0.000 1.006 6 L CA -0.373 54.505 54.840 0.064 0.000 0.817 6 L CB 1.423 43.538 42.059 0.093 0.000 1.272 6 L HN 0.579 nan 8.230 nan 0.000 0.421 7 D N 1.063 121.485 120.400 0.037 0.000 2.360 7 D HA 0.145 4.784 4.640 -0.001 0.000 0.242 7 D C 0.302 176.639 176.300 0.062 0.000 1.184 7 D CA -0.190 53.824 54.000 0.024 0.000 0.930 7 D CB 1.369 42.176 40.800 0.012 0.000 1.161 7 D HN 0.363 nan 8.370 nan 0.000 0.447 8 L N 1.423 122.678 121.223 0.053 0.000 2.276 8 L HA 0.326 4.666 4.340 -0.001 0.000 0.194 8 L C 0.246 177.179 176.870 0.105 0.000 1.099 8 L CA 0.946 55.832 54.840 0.077 0.000 0.800 8 L CB -0.659 41.432 42.059 0.053 0.000 0.994 8 L HN 0.496 nan 8.230 nan 0.000 0.475 9 E N -0.360 119.895 120.200 0.090 0.000 2.360 9 E HA 0.377 4.726 4.350 -0.001 0.000 0.269 9 E C 0.780 177.449 176.600 0.114 0.000 1.022 9 E CA 0.596 57.058 56.400 0.105 0.000 0.887 9 E CB 0.299 30.061 29.700 0.104 0.000 0.990 9 E HN 0.549 nan 8.360 nan 0.000 0.426 10 G N 1.707 110.584 108.800 0.128 0.000 2.299 10 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.237 10 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.237 10 G C 0.915 175.968 174.900 0.254 0.000 1.027 10 G CA 0.350 45.529 45.100 0.132 0.000 0.619 10 G HN 0.430 nan 8.290 nan 0.000 0.513 11 V N 0.391 120.473 119.914 0.280 0.000 2.581 11 V HA 0.365 4.484 4.120 -0.001 0.000 0.240 11 V C 2.410 178.782 176.094 0.464 0.000 1.054 11 V CA 1.902 64.455 62.300 0.420 0.000 1.076 11 V CB 0.116 32.105 31.823 0.277 0.000 0.748 11 V HN 0.346 nan 8.190 nan 0.000 0.474 12 L N -0.337 121.073 121.223 0.312 0.000 2.685 12 L HA 0.346 4.685 4.340 -0.001 0.000 0.235 12 L C 0.376 177.372 176.870 0.210 0.000 1.070 12 L CA 0.310 55.316 54.840 0.277 0.000 0.888 12 L CB 1.089 43.260 42.059 0.186 0.000 1.203 12 L HN 0.328 nan 8.230 nan 0.000 0.499 13 V N -4.580 115.437 119.914 0.171 0.000 3.130 13 V HA 0.664 4.783 4.120 -0.001 0.000 0.310 13 V C -2.887 173.274 176.094 0.111 0.000 1.158 13 V CA -2.336 60.038 62.300 0.124 0.000 1.029 13 V CB 1.837 33.715 31.823 0.091 0.000 1.057 13 V HN -0.195 nan 8.190 nan 0.000 0.436 14 P HA 0.223 nan 4.420 nan 0.000 0.272 14 P C -0.690 176.658 177.300 0.079 0.000 1.240 14 P CA -0.125 63.016 63.100 0.068 0.000 0.791 14 P CB 0.262 31.992 31.700 0.051 0.000 0.978 15 E N 1.300 121.551 120.200 0.085 0.000 2.415 15 E HA -0.021 4.328 4.350 -0.001 0.000 0.260 15 E C 1.339 178.010 176.600 0.117 0.000 1.016 15 E CA 0.369 56.840 56.400 0.119 0.000 0.924 15 E CB 0.099 29.874 29.700 0.127 0.000 0.961 15 E HN 0.376 nan 8.360 nan 0.000 0.459 16 I N 1.231 121.861 120.570 0.100 0.000 2.226 16 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 16 I C 1.701 177.782 176.117 -0.058 0.000 1.100 16 I CA 1.340 62.627 61.300 -0.022 0.000 1.374 16 I CB -0.176 37.736 38.000 -0.146 0.000 1.057 16 I HN 0.546 nan 8.210 nan 0.000 0.413 17 W N 0.836 122.138 121.300 0.003 0.000 2.418 17 W HA -0.031 4.628 4.660 -0.001 0.000 0.292 17 W C 2.425 178.975 176.519 0.052 0.000 1.213 17 W CA 0.554 57.886 57.345 -0.023 0.000 1.283 17 W CB -0.470 28.951 29.460 -0.064 0.000 1.119 17 W HN -0.018 nan 8.180 nan 0.000 0.542 18 I N 0.202 120.928 120.570 0.259 0.000 2.286 18 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 18 I C 2.501 178.691 176.117 0.122 0.000 1.115 18 I CA 1.459 62.855 61.300 0.160 0.000 1.392 18 I CB -0.885 37.183 38.000 0.113 0.000 1.065 18 I HN -0.016 nan 8.210 nan 0.000 0.418 19 A N 0.285 123.171 122.820 0.111 0.000 1.968 19 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 19 A C 2.181 179.807 177.584 0.070 0.000 1.169 19 A CA 0.914 52.992 52.037 0.068 0.000 0.638 19 A CB -0.785 18.246 19.000 0.051 0.000 0.812 19 A HN 0.418 nan 8.150 nan 0.000 0.446 20 F N 0.960 120.871 119.950 -0.064 0.000 2.146 20 F HA -0.046 4.480 4.527 -0.001 0.000 0.298 20 F C 2.484 178.250 175.800 -0.056 0.000 1.096 20 F CA 1.156 59.093 58.000 -0.105 0.000 1.275 20 F CB -0.199 38.671 39.000 -0.217 0.000 1.008 20 F HN 0.251 nan 8.300 nan 0.000 0.480 21 A N 0.164 123.100 122.820 0.193 0.000 1.902 21 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 21 A C 2.081 179.662 177.584 -0.006 0.000 1.181 21 A CA 1.848 53.943 52.037 0.096 0.000 0.623 21 A CB -0.848 18.226 19.000 0.122 0.000 0.818 21 A HN 0.544 nan 8.150 nan 0.000 0.443 22 E N -0.281 119.918 120.200 -0.001 0.000 2.153 22 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 22 E C 1.891 178.452 176.600 -0.065 0.000 0.988 22 E CA 0.991 57.377 56.400 -0.023 0.000 0.811 22 E CB -0.069 29.626 29.700 -0.008 0.000 0.746 22 E HN 0.366 nan 8.360 nan 0.000 0.466 23 K N 0.238 120.568 120.400 -0.116 0.000 2.007 23 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 23 K C 2.456 178.939 176.600 -0.194 0.000 1.047 23 K CA 1.786 57.976 56.287 -0.163 0.000 0.937 23 K CB -0.772 31.591 32.500 -0.229 0.000 0.718 23 K HN 0.261 nan 8.250 nan 0.000 0.438 24 T N -2.479 111.900 114.554 -0.291 0.000 3.055 24 T HA 0.101 4.450 4.350 -0.001 0.000 0.265 24 T C 1.443 176.073 174.700 -0.117 0.000 1.111 24 T CA 1.041 62.989 62.100 -0.253 0.000 1.118 24 T CB -0.024 68.607 68.868 -0.396 0.000 0.909 24 T HN 0.381 nan 8.240 nan 0.000 0.501 25 G N 1.661 110.411 108.800 -0.084 0.000 2.179 25 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 25 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 25 G C 0.133 175.030 174.900 -0.006 0.000 0.977 25 G CA 0.080 45.161 45.100 -0.031 0.000 0.641 25 G HN 0.677 nan 8.290 nan 0.000 0.533 26 I N 1.990 122.546 120.570 -0.024 0.000 2.293 26 I HA 0.142 4.311 4.170 -0.001 0.000 0.299 26 I C 1.038 177.160 176.117 0.009 0.000 1.153 26 I CA -0.491 60.795 61.300 -0.024 0.000 1.302 26 I CB 0.412 38.326 38.000 -0.144 0.000 1.460 26 I HN -0.007 nan 8.210 nan 0.000 0.552 27 D N 4.926 125.340 120.400 0.023 0.000 2.149 27 D HA -0.177 4.462 4.640 -0.001 0.000 0.198 27 D C 2.159 178.475 176.300 0.028 0.000 0.990 27 D CA 1.318 55.335 54.000 0.028 0.000 0.839 27 D CB 0.302 41.118 40.800 0.026 0.000 0.948 27 D HN 0.682 nan 8.370 nan 0.000 0.460 28 A N 0.733 123.567 122.820 0.024 0.000 2.076 28 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 28 A C 2.179 179.767 177.584 0.007 0.000 1.160 28 A CA 0.763 52.809 52.037 0.015 0.000 0.653 28 A CB -0.605 18.410 19.000 0.025 0.000 0.801 28 A HN 0.235 nan 8.150 nan 0.000 0.455 29 L N -1.341 119.903 121.223 0.036 0.000 2.591 29 L HA 0.035 4.374 4.340 -0.001 0.000 0.228 29 L C 1.834 178.772 176.870 0.113 0.000 1.133 29 L CA 0.285 55.178 54.840 0.087 0.000 0.880 29 L CB -0.088 42.094 42.059 0.205 0.000 1.033 29 L HN 0.328 nan 8.230 nan 0.000 0.450 30 K N 0.735 121.178 120.400 0.071 0.000 2.366 30 K HA 0.098 4.418 4.320 -0.001 0.000 0.198 30 K C 1.082 177.703 176.600 0.036 0.000 1.044 30 K CA 0.142 56.472 56.287 0.072 0.000 0.973 30 K CB 0.059 32.589 32.500 0.049 0.000 0.767 30 K HN 0.232 nan 8.250 nan 0.000 0.475 31 A N 2.242 125.057 122.820 -0.009 0.000 2.567 31 A HA 0.059 4.378 4.320 -0.001 0.000 0.240 31 A C 0.581 178.124 177.584 -0.067 0.000 1.053 31 A CA 0.415 52.426 52.037 -0.042 0.000 0.755 31 A CB -0.123 18.834 19.000 -0.072 0.000 0.978 31 A HN 0.350 nan 8.150 nan 0.000 0.507 32 T N -1.729 112.805 114.554 -0.033 0.000 2.773 32 T HA 0.532 4.882 4.350 -0.001 0.000 0.278 32 T C 1.178 175.876 174.700 -0.004 0.000 1.011 32 T CA 0.181 62.271 62.100 -0.017 0.000 1.014 32 T CB 0.606 69.489 68.868 0.026 0.000 1.293 32 T HN 0.986 nan 8.240 nan 0.000 0.554 33 T N -1.490 113.081 114.554 0.028 0.000 3.025 33 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 33 T C 1.821 176.536 174.700 0.025 0.000 1.126 33 T CA 1.006 63.130 62.100 0.040 0.000 1.105 33 T CB -0.396 68.503 68.868 0.052 0.000 0.884 33 T HN 0.617 nan 8.240 nan 0.000 0.522 34 R N 1.906 122.416 120.500 0.018 0.000 2.090 34 R HA -0.017 4.323 4.340 -0.001 0.000 0.228 34 R C 1.410 177.710 176.300 0.000 0.000 1.110 34 R CA 1.692 57.797 56.100 0.009 0.000 0.973 34 R CB -0.662 29.644 30.300 0.009 0.000 0.869 34 R HN 0.480 nan 8.270 nan 0.000 0.440 35 D N -0.800 119.598 120.400 -0.004 0.000 2.149 35 D HA 0.117 4.756 4.640 -0.001 0.000 0.206 35 D C 0.027 176.318 176.300 -0.014 0.000 0.967 35 D CA 1.167 55.161 54.000 -0.011 0.000 0.848 35 D CB 0.500 41.289 40.800 -0.019 0.000 0.998 35 D HN 0.180 nan 8.370 nan 0.000 0.474 36 I N 0.677 121.238 120.570 -0.015 0.000 2.495 36 I HA 0.180 4.350 4.170 -0.001 0.000 0.277 36 I C -1.995 174.129 176.117 0.011 0.000 1.045 36 I CA -1.839 59.453 61.300 -0.014 0.000 1.135 36 I CB 2.546 40.521 38.000 -0.042 0.000 1.241 36 I HN -0.242 nan 8.210 nan 0.000 0.469 37 P HA -0.188 nan 4.420 nan 0.000 0.217 37 P C 0.284 177.621 177.300 0.062 0.000 1.151 37 P CA 1.359 64.483 63.100 0.041 0.000 0.849 37 P CB 0.116 31.835 31.700 0.032 0.000 0.787 38 D N -1.557 118.874 120.400 0.052 0.000 2.352 38 D HA -0.033 4.606 4.640 -0.001 0.000 0.245 38 D C 0.725 177.081 176.300 0.093 0.000 1.224 38 D CA -0.410 53.632 54.000 0.069 0.000 0.879 38 D CB 0.051 40.875 40.800 0.041 0.000 1.057 38 D HN 0.007 nan 8.370 nan 0.000 0.491 39 Y N 3.910 124.194 120.300 -0.028 0.000 2.256 39 Y HA -0.213 4.337 4.550 -0.001 0.000 0.288 39 Y C 1.583 177.427 175.900 -0.094 0.000 1.155 39 Y CA 1.534 59.596 58.100 -0.063 0.000 1.203 39 Y CB 0.236 38.674 38.460 -0.036 0.000 0.980 39 Y HN 0.466 nan 8.280 nan 0.000 0.530 40 D N -0.987 119.434 120.400 0.036 0.000 2.117 40 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 40 D C 2.333 178.590 176.300 -0.072 0.000 0.987 40 D CA 1.654 55.666 54.000 0.020 0.000 0.829 40 D CB -0.077 40.818 40.800 0.158 0.000 0.961 40 D HN 0.288 nan 8.370 nan 0.000 0.460 41 V N 1.433 121.316 119.914 -0.051 0.000 2.323 41 V HA -0.201 3.918 4.120 -0.001 0.000 0.244 41 V C 2.529 178.532 176.094 -0.151 0.000 1.041 41 V CA 0.929 63.188 62.300 -0.068 0.000 1.025 41 V CB -0.445 31.357 31.823 -0.034 0.000 0.656 41 V HN 0.118 nan 8.190 nan 0.000 0.451 42 L N -0.554 120.559 121.223 -0.184 0.000 2.079 42 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 42 L C 2.297 178.906 176.870 -0.436 0.000 1.081 42 L CA 2.133 56.816 54.840 -0.263 0.000 0.752 42 L CB -0.525 41.406 42.059 -0.214 0.000 0.896 42 L HN 0.167 nan 8.230 nan 0.000 0.433 43 M N -0.630 118.610 119.600 -0.599 0.000 2.132 43 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 43 M C 2.273 178.268 176.300 -0.509 0.000 1.065 43 M CA 1.605 56.424 55.300 -0.802 0.000 1.122 43 M CB -0.944 30.802 32.600 -1.422 0.000 1.365 43 M HN 0.266 nan 8.290 nan 0.000 0.411 44 K N -0.119 120.094 120.400 -0.311 0.000 2.057 44 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 44 K C 2.066 178.595 176.600 -0.118 0.000 1.049 44 K CA 1.458 57.676 56.287 -0.114 0.000 0.931 44 K CB -0.211 32.273 32.500 -0.026 0.000 0.714 44 K HN 0.424 nan 8.250 nan 0.000 0.440 45 Q N 1.067 120.774 119.800 -0.155 0.000 2.046 45 Q HA -0.164 4.175 4.340 -0.001 0.000 0.200 45 Q C 1.996 177.910 176.000 -0.143 0.000 0.975 45 Q CA 1.367 57.095 55.803 -0.125 0.000 0.836 45 Q CB 0.096 28.756 28.738 -0.130 0.000 0.896 45 Q HN 0.203 nan 8.270 nan 0.000 0.428 46 R N 0.039 120.384 120.500 -0.258 0.000 2.081 46 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 46 R C 2.463 178.710 176.300 -0.088 0.000 1.131 46 R CA 1.546 57.482 56.100 -0.273 0.000 0.960 46 R CB -0.291 29.584 30.300 -0.708 0.000 0.856 46 R HN 0.334 nan 8.270 nan 0.000 0.436 47 L N 0.078 121.251 121.223 -0.083 0.000 2.093 47 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 47 L C 2.788 179.677 176.870 0.031 0.000 1.085 47 L CA 1.229 56.078 54.840 0.015 0.000 0.755 47 L CB -0.512 41.555 42.059 0.012 0.000 0.904 47 L HN 0.243 nan 8.230 nan 0.000 0.435 48 R N 0.987 121.491 120.500 0.007 0.000 2.073 48 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 48 R C 2.303 178.642 176.300 0.066 0.000 1.134 48 R CA 1.574 57.691 56.100 0.030 0.000 0.952 48 R CB -0.230 30.076 30.300 0.011 0.000 0.850 48 R HN 0.285 nan 8.270 nan 0.000 0.433 49 I N 1.078 121.685 120.570 0.061 0.000 2.226 49 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 49 I C 2.342 178.562 176.117 0.171 0.000 1.100 49 I CA 1.186 62.560 61.300 0.123 0.000 1.374 49 I CB -0.278 37.747 38.000 0.041 0.000 1.057 49 I HN 0.256 nan 8.210 nan 0.000 0.413 50 L N 0.367 121.655 121.223 0.107 0.000 2.012 50 L HA -0.291 4.048 4.340 -0.001 0.000 0.210 50 L C 2.270 179.239 176.870 0.165 0.000 1.073 50 L CA 1.863 56.780 54.840 0.128 0.000 0.748 50 L CB -0.673 41.446 42.059 0.101 0.000 0.891 50 L HN 0.289 nan 8.230 nan 0.000 0.431 51 D N 0.009 120.486 120.400 0.129 0.000 2.097 51 D HA -0.208 4.431 4.640 -0.001 0.000 0.195 51 D C 2.003 178.371 176.300 0.113 0.000 0.989 51 D CA 1.233 55.297 54.000 0.107 0.000 0.827 51 D CB 0.087 40.932 40.800 0.075 0.000 0.966 51 D HN 0.301 nan 8.370 nan 0.000 0.456 52 E N -1.133 119.147 120.200 0.133 0.000 2.333 52 E HA -0.142 4.207 4.350 -0.001 0.000 0.198 52 E C 1.090 177.713 176.600 0.037 0.000 1.007 52 E CA 0.619 57.071 56.400 0.085 0.000 0.845 52 E CB -0.044 29.713 29.700 0.095 0.000 0.766 52 E HN 0.602 nan 8.360 nan 0.000 0.507 53 H N -0.838 118.265 119.070 0.056 0.000 2.520 53 H HA 0.151 4.707 4.556 -0.001 0.000 0.284 53 H C 1.060 176.424 175.328 0.060 0.000 1.037 53 H CA 0.315 56.399 56.048 0.060 0.000 1.168 53 H CB 0.983 30.794 29.762 0.081 0.000 1.497 53 H HN 0.273 nan 8.280 nan 0.000 0.547 54 G N 1.763 110.646 108.800 0.138 0.000 2.203 54 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.263 54 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.263 54 G C 0.227 175.197 174.900 0.116 0.000 1.012 54 G CA 0.067 45.227 45.100 0.100 0.000 0.749 54 G HN 0.317 nan 8.290 nan 0.000 0.512 55 L N 0.631 121.946 121.223 0.154 0.000 2.363 55 L HA 0.313 4.652 4.340 -0.001 0.000 0.286 55 L C 1.129 178.079 176.870 0.134 0.000 1.106 55 L CA -0.247 54.688 54.840 0.158 0.000 0.859 55 L CB 0.512 42.702 42.059 0.218 0.000 1.223 55 L HN 0.115 nan 8.230 nan 0.000 0.446 56 K N 1.466 121.934 120.400 0.112 0.000 2.117 56 K HA 0.134 4.453 4.320 -0.001 0.000 0.240 56 K C 0.887 177.557 176.600 0.116 0.000 1.031 56 K CA -0.834 55.511 56.287 0.098 0.000 0.909 56 K CB 0.947 33.492 32.500 0.075 0.000 1.097 56 K HN 0.264 nan 8.250 nan 0.000 0.492 57 L N 1.815 123.100 121.223 0.103 0.000 1.989 57 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 57 L C 2.026 178.966 176.870 0.118 0.000 1.071 57 L CA 2.370 57.281 54.840 0.118 0.000 0.749 57 L CB -1.198 40.902 42.059 0.068 0.000 0.890 57 L HN 0.934 nan 8.230 nan 0.000 0.431 58 G N -1.052 107.802 108.800 0.089 0.000 2.469 58 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.219 58 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.219 58 G C 1.287 176.244 174.900 0.095 0.000 1.150 58 G CA 0.995 46.145 45.100 0.082 0.000 0.763 58 G HN 0.497 nan 8.290 nan 0.000 0.561 59 D N 0.624 121.086 120.400 0.103 0.000 2.117 59 D HA -0.069 4.571 4.640 -0.001 0.000 0.198 59 D C 2.579 178.976 176.300 0.162 0.000 0.982 59 D CA 0.568 54.634 54.000 0.110 0.000 0.828 59 D CB -0.139 40.728 40.800 0.113 0.000 0.967 59 D HN 0.388 nan 8.370 nan 0.000 0.464 60 I N 1.098 121.792 120.570 0.207 0.000 2.179 60 I HA -0.288 3.882 4.170 -0.001 0.000 0.242 60 I C 2.514 178.784 176.117 0.256 0.000 1.088 60 I CA 1.185 62.659 61.300 0.291 0.000 1.357 60 I CB -0.251 37.832 38.000 0.139 0.000 1.051 60 I HN -0.048 nan 8.210 nan 0.000 0.409 61 Q N 0.406 120.315 119.800 0.183 0.000 2.167 61 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 61 Q C 2.056 178.124 176.000 0.113 0.000 0.970 61 Q CA 1.274 57.166 55.803 0.149 0.000 0.855 61 Q CB -0.134 28.684 28.738 0.133 0.000 0.911 61 Q HN 0.558 nan 8.270 nan 0.000 0.438 62 E N 0.108 120.365 120.200 0.095 0.000 2.085 62 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 62 E C 2.092 178.713 176.600 0.035 0.000 0.994 62 E CA 1.424 57.858 56.400 0.056 0.000 0.801 62 E CB -0.006 29.719 29.700 0.041 0.000 0.743 62 E HN 0.153 nan 8.360 nan 0.000 0.453 63 V N 1.721 121.659 119.914 0.039 0.000 2.270 63 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 63 V C 2.253 178.361 176.094 0.023 0.000 1.043 63 V CA 1.211 63.488 62.300 -0.038 0.000 1.014 63 V CB -0.365 31.334 31.823 -0.206 0.000 0.645 63 V HN 0.273 nan 8.190 nan 0.000 0.447 64 I N 0.984 121.621 120.570 0.111 0.000 2.335 64 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 64 I C 2.618 178.768 176.117 0.053 0.000 1.129 64 I CA 1.839 63.191 61.300 0.088 0.000 1.402 64 I CB -1.731 36.323 38.000 0.090 0.000 1.069 64 I HN 0.323 nan 8.210 nan 0.000 0.424 65 A N 0.787 123.638 122.820 0.051 0.000 2.125 65 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 65 A C 2.259 179.852 177.584 0.016 0.000 1.156 65 A CA 1.924 53.982 52.037 0.035 0.000 0.671 65 A CB -0.949 18.073 19.000 0.038 0.000 0.794 65 A HN 0.564 nan 8.150 nan 0.000 0.459 66 T N -2.400 112.157 114.554 0.006 0.000 3.100 66 T HA 0.355 4.705 4.350 -0.001 0.000 0.253 66 T C 0.576 175.273 174.700 -0.005 0.000 1.118 66 T CA -0.124 61.972 62.100 -0.007 0.000 1.058 66 T CB -0.473 68.379 68.868 -0.026 0.000 0.953 66 T HN 0.236 nan 8.240 nan 0.000 0.515 67 L N 1.522 122.748 121.223 0.005 0.000 2.439 67 L HA 0.528 4.868 4.340 -0.001 0.000 0.261 67 L C 0.249 177.127 176.870 0.013 0.000 1.153 67 L CA -0.888 53.958 54.840 0.011 0.000 0.808 67 L CB 0.914 42.986 42.059 0.021 0.000 1.126 67 L HN 0.252 nan 8.230 nan 0.000 0.460 68 K N 0.935 121.345 120.400 0.017 0.000 2.444 68 K HA 0.654 4.973 4.320 -0.001 0.000 0.252 68 K C -2.804 173.814 176.600 0.031 0.000 0.993 68 K CA -2.091 54.206 56.287 0.016 0.000 0.847 68 K CB 0.988 33.495 32.500 0.011 0.000 1.340 68 K HN 0.138 nan 8.250 nan 0.000 0.446 69 P HA 0.076 nan 4.420 nan 0.000 0.270 69 P C -0.436 176.909 177.300 0.075 0.000 1.223 69 P CA -0.323 62.809 63.100 0.054 0.000 0.785 69 P CB 0.390 32.109 31.700 0.032 0.000 0.923 70 L N 0.718 122.018 121.223 0.128 0.000 2.483 70 L HA 0.026 4.366 4.340 -0.001 0.000 0.276 70 L C 1.199 178.166 176.870 0.161 0.000 1.213 70 L CA -0.018 54.923 54.840 0.168 0.000 0.843 70 L CB -0.206 42.026 42.059 0.289 0.000 1.107 70 L HN 0.481 nan 8.230 nan 0.000 0.487 71 E N 1.597 121.889 120.200 0.154 0.000 2.585 71 E HA 0.090 4.439 4.350 -0.001 0.000 0.252 71 E C 1.018 177.719 176.600 0.168 0.000 0.981 71 E CA 0.817 57.294 56.400 0.128 0.000 0.943 71 E CB 0.147 29.915 29.700 0.113 0.000 0.923 71 E HN 0.764 nan 8.360 nan 0.000 0.486 72 G N 2.953 111.770 108.800 0.029 0.000 2.195 72 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.246 72 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.246 72 G C 0.938 175.520 174.900 -0.530 0.000 0.984 72 G CA 0.394 45.431 45.100 -0.106 0.000 0.633 72 G HN 0.822 nan 8.290 nan 0.000 0.525 73 A N 0.008 122.553 122.820 -0.457 0.000 1.930 73 A HA 0.329 4.649 4.320 -0.001 0.000 0.217 73 A C 2.577 180.048 177.584 -0.187 0.000 1.175 73 A CA 2.582 54.336 52.037 -0.472 0.000 0.627 73 A CB -0.464 18.509 19.000 -0.045 0.000 0.815 73 A HN 1.082 nan 8.150 nan 0.000 0.443 74 V N 0.282 120.130 119.914 -0.111 0.000 2.295 74 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 74 V C 2.668 178.720 176.094 -0.070 0.000 1.049 74 V CA 2.159 64.418 62.300 -0.068 0.000 1.024 74 V CB -0.636 31.158 31.823 -0.049 0.000 0.648 74 V HN 0.657 nan 8.190 nan 0.000 0.447 75 E N -0.112 120.045 120.200 -0.071 0.000 2.110 75 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 75 E C 2.097 178.689 176.600 -0.014 0.000 0.988 75 E CA 1.489 57.869 56.400 -0.032 0.000 0.804 75 E CB -0.217 29.473 29.700 -0.018 0.000 0.745 75 E HN 0.578 nan 8.360 nan 0.000 0.458 76 F N 0.870 120.686 119.950 -0.223 0.000 2.146 76 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 76 F C 2.198 177.977 175.800 -0.035 0.000 1.096 76 F CA 1.138 59.033 58.000 -0.176 0.000 1.275 76 F CB -0.457 38.295 39.000 -0.414 0.000 1.008 76 F HN -0.161 nan 8.300 nan 0.000 0.480 77 V N 0.775 120.538 119.914 -0.252 0.000 2.332 77 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 77 V C 2.160 178.111 176.094 -0.237 0.000 1.055 77 V CA 2.246 64.373 62.300 -0.289 0.000 1.038 77 V CB -0.765 30.990 31.823 -0.113 0.000 0.651 77 V HN 0.296 nan 8.190 nan 0.000 0.450 78 D N -1.274 119.045 120.400 -0.134 0.000 2.123 78 D HA -0.232 4.408 4.640 -0.001 0.000 0.196 78 D C 1.706 177.951 176.300 -0.091 0.000 0.992 78 D CA 1.543 55.487 54.000 -0.093 0.000 0.833 78 D CB -0.306 40.467 40.800 -0.044 0.000 0.954 78 D HN 0.667 nan 8.370 nan 0.000 0.455 79 W N 1.188 122.335 121.300 -0.254 0.000 2.335 79 W HA -0.181 4.478 4.660 -0.001 0.000 0.311 79 W C 2.135 178.488 176.519 -0.277 0.000 1.213 79 W CA 0.955 58.165 57.345 -0.226 0.000 1.274 79 W CB -0.517 28.820 29.460 -0.205 0.000 1.148 79 W HN -0.040 nan 8.180 nan 0.000 0.498 80 L N 1.359 122.442 121.223 -0.233 0.000 2.083 80 L HA -0.112 4.228 4.340 -0.001 0.000 0.209 80 L C 2.491 179.195 176.870 -0.277 0.000 1.083 80 L CA 1.920 56.542 54.840 -0.363 0.000 0.752 80 L CB -0.783 40.865 42.059 -0.685 0.000 0.899 80 L HN -0.055 nan 8.230 nan 0.000 0.433 81 R N -0.600 119.748 120.500 -0.254 0.000 2.237 81 R HA -0.090 4.249 4.340 -0.001 0.000 0.219 81 R C 1.756 177.930 176.300 -0.211 0.000 1.080 81 R CA 0.988 56.975 56.100 -0.188 0.000 0.995 81 R CB -0.143 30.069 30.300 -0.146 0.000 0.875 81 R HN 0.550 nan 8.270 nan 0.000 0.462 82 E N -0.072 119.955 120.200 -0.289 0.000 2.371 82 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 82 E C 1.411 177.784 176.600 -0.379 0.000 1.012 82 E CA 0.585 56.806 56.400 -0.299 0.000 0.860 82 E CB 0.311 29.814 29.700 -0.328 0.000 0.811 82 E HN 0.276 nan 8.360 nan 0.000 0.502 83 R N -1.038 119.174 120.500 -0.480 0.000 2.369 83 R HA 0.221 4.560 4.340 -0.001 0.000 0.210 83 R C -0.073 175.718 176.300 -0.848 0.000 0.881 83 R CA 0.105 55.793 56.100 -0.686 0.000 1.031 83 R CB 0.787 30.515 30.300 -0.952 0.000 1.184 83 R HN -0.067 nan 8.270 nan 0.000 0.581 84 F N -0.104 119.678 119.950 -0.281 0.000 2.675 84 F HA 0.367 4.894 4.527 -0.000 0.000 0.324 84 F C -0.359 175.322 175.800 -0.199 0.000 1.106 84 F CA -1.268 56.610 58.000 -0.203 0.000 0.970 84 F CB 1.083 39.954 39.000 -0.215 0.000 1.385 84 F HN -0.372 nan 8.300 nan 0.000 0.489 85 Q N 1.573 121.390 119.800 0.028 0.000 2.278 85 Q HA 0.503 4.842 4.340 -0.001 0.000 0.257 85 Q C -0.936 174.984 176.000 -0.132 0.000 0.928 85 Q CA -0.478 55.268 55.803 -0.094 0.000 0.932 85 Q CB 1.886 30.519 28.738 -0.174 0.000 1.221 85 Q HN 0.374 nan 8.270 nan 0.000 0.434 86 V N 3.266 123.101 119.914 -0.132 0.000 2.370 86 V HA 0.490 4.610 4.120 -0.001 0.000 0.283 86 V C -0.095 175.924 176.094 -0.126 0.000 1.023 86 V CA -0.669 61.543 62.300 -0.146 0.000 0.857 86 V CB 1.828 33.565 31.823 -0.143 0.000 0.985 86 V HN 0.457 nan 8.190 nan 0.000 0.443 87 V N 5.722 125.552 119.914 -0.140 0.000 2.656 87 V HA 0.521 4.641 4.120 -0.001 0.000 0.307 87 V C -0.450 175.630 176.094 -0.023 0.000 1.051 87 V CA -0.646 61.608 62.300 -0.076 0.000 0.893 87 V CB 2.198 33.943 31.823 -0.129 0.000 0.999 87 V HN 0.587 nan 8.190 nan 0.000 0.426 88 I N 5.410 125.992 120.570 0.020 0.000 2.331 88 I HA 0.441 4.610 4.170 -0.001 0.000 0.292 88 I C -0.241 175.889 176.117 0.021 0.000 0.998 88 I CA -0.388 60.927 61.300 0.026 0.000 1.267 88 I CB 1.276 39.301 38.000 0.041 0.000 1.386 88 I HN 0.383 nan 8.210 nan 0.000 0.476 89 L N 5.438 126.663 121.223 0.003 0.000 2.319 89 L HA 0.543 4.882 4.340 -0.001 0.000 0.281 89 L C 0.050 176.882 176.870 -0.064 0.000 1.005 89 L CA -0.195 54.629 54.840 -0.027 0.000 0.828 89 L CB 1.709 43.763 42.059 -0.009 0.000 1.227 89 L HN 0.654 nan 8.230 nan 0.000 0.415 90 S N 0.906 116.530 115.700 -0.127 0.000 2.579 90 S HA 0.370 4.839 4.470 -0.001 0.000 0.272 90 S C -0.494 173.970 174.600 -0.227 0.000 1.141 90 S CA -0.628 57.493 58.200 -0.132 0.000 0.843 90 S CB 1.974 65.120 63.200 -0.090 0.000 1.122 90 S HN 0.623 nan 8.310 nan 0.000 0.468 91 D N 1.756 122.067 120.400 -0.149 0.000 2.342 91 D HA 0.158 4.798 4.640 -0.001 0.000 0.221 91 D C 0.800 177.060 176.300 -0.067 0.000 1.101 91 D CA 0.267 54.193 54.000 -0.124 0.000 0.837 91 D CB 0.541 41.237 40.800 -0.175 0.000 0.938 91 D HN 0.490 nan 8.370 nan 0.000 0.508 92 T N -0.721 113.771 114.554 -0.104 0.000 2.715 92 T HA 0.269 4.618 4.350 -0.001 0.000 0.320 92 T C -0.277 174.204 174.700 -0.365 0.000 1.046 92 T CA -0.131 61.971 62.100 0.003 0.000 0.983 92 T CB 0.437 69.353 68.868 0.080 0.000 1.183 92 T HN -0.213 nan 8.240 nan 0.000 0.522 93 F N 0.008 120.050 119.950 0.154 0.000 2.522 93 F HA 0.465 4.992 4.527 -0.001 0.000 0.324 93 F C 0.427 176.147 175.800 -0.134 0.000 1.077 93 F CA -0.884 57.109 58.000 -0.011 0.000 0.944 93 F CB 1.080 40.073 39.000 -0.012 0.000 1.175 93 F HN 0.595 nan 8.300 nan 0.000 0.468 94 Y N 0.658 121.058 120.300 0.166 0.000 2.081 94 Y HA -0.241 4.308 4.550 -0.001 0.000 0.280 94 Y C 2.072 178.022 175.900 0.083 0.000 1.163 94 Y CA 1.889 60.046 58.100 0.096 0.000 1.135 94 Y CB -0.548 37.942 38.460 0.050 0.000 0.970 94 Y HN 0.575 nan 8.280 nan 0.000 0.498 95 E N -1.003 119.288 120.200 0.152 0.000 2.153 95 E HA -0.153 4.197 4.350 -0.001 0.000 0.194 95 E C 1.796 178.448 176.600 0.087 0.000 0.988 95 E CA 1.191 57.613 56.400 0.035 0.000 0.811 95 E CB -0.452 29.174 29.700 -0.123 0.000 0.746 95 E HN 0.342 nan 8.360 nan 0.000 0.466 96 F N 0.135 120.145 119.950 0.100 0.000 2.335 96 F HA 0.019 4.546 4.527 -0.001 0.000 0.296 96 F C 2.316 178.120 175.800 0.006 0.000 1.091 96 F CA 1.021 59.013 58.000 -0.014 0.000 1.399 96 F CB -0.658 38.292 39.000 -0.083 0.000 1.067 96 F HN 0.001 nan 8.300 nan 0.000 0.520 97 S N -1.128 114.723 115.700 0.251 0.000 2.548 97 S HA -0.046 4.423 4.470 -0.001 0.000 0.215 97 S C 1.816 176.528 174.600 0.187 0.000 0.976 97 S CA 0.110 58.414 58.200 0.174 0.000 0.908 97 S CB -0.406 62.874 63.200 0.132 0.000 0.781 97 S HN 0.429 nan 8.310 nan 0.000 0.519 98 Q N 2.236 122.172 119.800 0.228 0.000 2.062 98 Q HA -0.124 4.215 4.340 -0.001 0.000 0.209 98 Q C -0.886 175.264 176.000 0.250 0.000 0.996 98 Q CA 2.287 58.269 55.803 0.298 0.000 0.859 98 Q CB -1.156 27.749 28.738 0.278 0.000 0.920 98 Q HN 0.455 nan 8.270 nan 0.000 0.415 99 P HA -0.176 nan 4.420 nan 0.000 0.216 99 P C 1.021 178.335 177.300 0.023 0.000 1.153 99 P CA 1.244 64.395 63.100 0.084 0.000 0.858 99 P CB -0.058 31.688 31.700 0.077 0.000 0.789 100 L N -2.211 119.041 121.223 0.048 0.000 2.109 100 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 100 L C 2.377 179.241 176.870 -0.011 0.000 1.086 100 L CA 1.127 55.979 54.840 0.020 0.000 0.760 100 L CB -0.700 41.387 42.059 0.047 0.000 0.910 100 L HN -0.024 nan 8.230 nan 0.000 0.437 101 M N -0.669 118.959 119.600 0.047 0.000 2.159 101 M HA -0.214 4.265 4.480 -0.001 0.000 0.263 101 M C 2.301 178.412 176.300 -0.315 0.000 1.063 101 M CA 1.509 56.840 55.300 0.052 0.000 1.110 101 M CB -1.297 31.499 32.600 0.326 0.000 1.374 101 M HN 0.219 nan 8.290 nan 0.000 0.411 102 R N 0.567 120.671 120.500 -0.659 0.000 2.105 102 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 102 R C 1.986 177.944 176.300 -0.570 0.000 1.135 102 R CA 1.476 56.816 56.100 -1.267 0.000 0.967 102 R CB -0.060 29.770 30.300 -0.784 0.000 0.861 102 R HN 0.522 nan 8.270 nan 0.000 0.442 103 Q N -0.087 119.536 119.800 -0.294 0.000 2.364 103 Q HA -0.084 4.255 4.340 -0.001 0.000 0.207 103 Q C 1.644 177.562 176.000 -0.137 0.000 0.970 103 Q CA 0.825 56.527 55.803 -0.168 0.000 0.888 103 Q CB 0.171 28.853 28.738 -0.092 0.000 0.951 103 Q HN 0.413 nan 8.270 nan 0.000 0.469 104 L N -0.857 120.279 121.223 -0.145 0.000 2.592 104 L HA 0.208 4.548 4.340 -0.001 0.000 0.227 104 L C 0.918 177.733 176.870 -0.092 0.000 1.127 104 L CA 0.223 55.012 54.840 -0.085 0.000 0.884 104 L CB 0.207 42.247 42.059 -0.032 0.000 1.065 104 L HN 0.302 nan 8.230 nan 0.000 0.457 105 G N -0.693 108.007 108.800 -0.167 0.000 2.149 105 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.235 105 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.235 105 G C 0.212 175.129 174.900 0.028 0.000 1.018 105 G CA -0.399 44.640 45.100 -0.103 0.000 0.728 105 G HN 0.158 nan 8.290 nan 0.000 0.508 106 F N -1.158 118.800 119.950 0.013 0.000 2.866 106 F HA -0.138 4.388 4.527 -0.001 0.000 0.254 106 F C -0.377 175.433 175.800 0.016 0.000 1.009 106 F CA 0.424 58.438 58.000 0.023 0.000 0.907 106 F CB -1.742 37.271 39.000 0.022 0.000 0.859 106 F HN 0.421 nan 8.300 nan 0.000 0.842 107 P HA 0.149 nan 4.420 nan 0.000 0.274 107 P C 0.075 177.443 177.300 0.113 0.000 1.231 107 P CA -0.206 62.952 63.100 0.097 0.000 0.790 107 P CB 0.649 32.374 31.700 0.042 0.000 0.951 108 T N 2.171 116.770 114.554 0.075 0.000 2.849 108 T HA 0.060 4.410 4.350 -0.001 0.000 0.289 108 T C 0.254 175.018 174.700 0.107 0.000 1.010 108 T CA 0.415 62.566 62.100 0.085 0.000 1.161 108 T CB -0.384 68.526 68.868 0.070 0.000 0.989 108 T HN 0.280 nan 8.240 nan 0.000 0.523 109 L N 5.496 126.812 121.223 0.156 0.000 2.325 109 L HA 0.536 4.875 4.340 -0.001 0.000 0.281 109 L C -1.077 175.910 176.870 0.195 0.000 1.004 109 L CA -0.459 54.477 54.840 0.160 0.000 0.823 109 L CB 1.072 43.248 42.059 0.194 0.000 1.236 109 L HN 0.586 nan 8.230 nan 0.000 0.415 110 L N 6.475 127.745 121.223 0.078 0.000 2.301 110 L HA 0.551 4.891 4.340 -0.001 0.000 0.278 110 L C -0.123 176.659 176.870 -0.147 0.000 1.022 110 L CA -0.551 54.319 54.840 0.050 0.000 0.854 110 L CB 0.668 42.756 42.059 0.049 0.000 1.226 110 L HN 0.897 nan 8.230 nan 0.000 0.429 111 C N -0.431 118.687 119.300 -0.303 0.000 3.418 111 C HA 0.653 5.113 4.460 -0.001 0.000 0.354 111 C C 0.106 174.690 174.990 -0.677 0.000 3.807 111 C CA -0.744 57.882 59.018 -0.654 0.000 1.406 111 C CB 1.988 29.310 27.740 -0.698 0.000 4.287 111 C HN 0.622 nan 8.230 nan 0.000 0.497 112 H N 0.926 119.744 119.070 -0.421 0.000 2.649 112 H HA 0.762 5.318 4.556 -0.001 0.000 0.337 112 H C -0.818 174.536 175.328 0.042 0.000 1.282 112 H CA -0.113 55.819 56.048 -0.193 0.000 1.333 112 H CB 1.324 30.869 29.762 -0.361 0.000 1.787 112 H HN 0.762 nan 8.280 nan 0.000 0.632 113 K N -0.008 120.719 120.400 0.545 0.000 2.443 113 K HA 0.567 4.886 4.320 -0.001 0.000 0.251 113 K C -1.418 175.482 176.600 0.500 0.000 0.972 113 K CA -0.750 55.867 56.287 0.550 0.000 0.833 113 K CB 1.324 34.059 32.500 0.391 0.000 1.317 113 K HN 0.348 nan 8.250 nan 0.000 0.441 114 L N 0.794 122.135 121.223 0.197 0.000 2.358 114 L HA 0.464 4.803 4.340 -0.001 0.000 0.268 114 L C -0.240 176.625 176.870 -0.008 0.000 1.032 114 L CA -0.936 53.877 54.840 -0.045 0.000 0.805 114 L CB 1.652 43.514 42.059 -0.327 0.000 1.253 114 L HN 0.662 nan 8.230 nan 0.000 0.452 115 E N 2.484 122.667 120.200 -0.029 0.000 2.092 115 E HA 0.404 4.754 4.350 -0.001 0.000 0.271 115 E C -1.102 175.484 176.600 -0.024 0.000 0.919 115 E CA -0.542 55.847 56.400 -0.018 0.000 0.760 115 E CB 1.699 31.385 29.700 -0.022 0.000 1.106 115 E HN 0.227 nan 8.360 nan 0.000 0.408 116 I N 3.460 124.019 120.570 -0.018 0.000 2.378 116 I HA 0.138 4.307 4.170 -0.001 0.000 0.291 116 I C 0.413 176.529 176.117 -0.002 0.000 0.992 116 I CA -0.920 60.373 61.300 -0.012 0.000 1.154 116 I CB 1.039 39.031 38.000 -0.013 0.000 1.315 116 I HN 0.549 nan 8.210 nan 0.000 0.448 117 D N 4.406 124.809 120.400 0.005 0.000 2.478 117 D HA 0.103 4.742 4.640 -0.001 0.000 0.274 117 D C 0.562 176.868 176.300 0.009 0.000 1.234 117 D CA -0.290 53.714 54.000 0.007 0.000 1.069 117 D CB 0.825 41.631 40.800 0.009 0.000 1.113 117 D HN 0.404 nan 8.370 nan 0.000 0.571 118 D N -0.786 119.619 120.400 0.009 0.000 2.178 118 D HA -0.140 4.499 4.640 -0.001 0.000 0.201 118 D C 1.373 177.681 176.300 0.014 0.000 0.980 118 D CA 1.674 55.679 54.000 0.010 0.000 0.842 118 D CB -0.278 40.527 40.800 0.008 0.000 0.948 118 D HN 0.488 nan 8.370 nan 0.000 0.472 119 S N 0.216 115.925 115.700 0.016 0.000 2.710 119 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 119 S C 0.389 175.004 174.600 0.027 0.000 0.948 119 S CA 0.134 58.347 58.200 0.021 0.000 0.949 119 S CB 0.225 63.438 63.200 0.021 0.000 0.778 119 S HN 0.015 nan 8.310 nan 0.000 0.498 120 D N 0.746 121.161 120.400 0.025 0.000 3.041 120 D HA -0.173 4.466 4.640 -0.001 0.000 0.220 120 D C -0.245 176.078 176.300 0.039 0.000 1.157 120 D CA 0.686 54.705 54.000 0.030 0.000 0.876 120 D CB -1.241 39.580 40.800 0.036 0.000 1.107 120 D HN 0.614 nan 8.370 nan 0.000 0.422 121 R N -0.481 120.039 120.500 0.035 0.000 2.349 121 R HA 0.531 4.871 4.340 -0.001 0.000 0.299 121 R C -0.080 176.242 176.300 0.035 0.000 1.027 121 R CA -0.801 55.325 56.100 0.043 0.000 0.958 121 R CB 1.551 31.875 30.300 0.039 0.000 1.047 121 R HN -0.073 nan 8.270 nan 0.000 0.468 122 V N 5.021 124.965 119.914 0.050 0.000 2.352 122 V HA -0.017 4.102 4.120 -0.001 0.000 0.253 122 V C 1.297 177.414 176.094 0.038 0.000 1.083 122 V CA 0.039 62.359 62.300 0.033 0.000 0.993 122 V CB 0.603 32.470 31.823 0.074 0.000 1.111 122 V HN 0.751 nan 8.190 nan 0.000 0.490 123 V N 1.935 121.863 119.914 0.023 0.000 3.506 123 V HA 0.629 4.748 4.120 -0.001 0.000 0.263 123 V C 0.875 176.989 176.094 0.033 0.000 1.203 123 V CA 1.003 63.319 62.300 0.026 0.000 1.133 123 V CB -0.254 31.578 31.823 0.015 0.000 0.802 123 V HN 0.769 nan 8.190 nan 0.000 0.459 124 G N -0.381 108.438 108.800 0.032 0.000 2.548 124 G HA2 0.639 4.599 3.960 -0.001 0.000 0.301 124 G HA3 0.639 4.599 3.960 -0.001 0.000 0.301 124 G C -1.728 173.224 174.900 0.086 0.000 1.349 124 G CA -0.241 44.891 45.100 0.053 0.000 0.792 124 G HN 0.768 nan 8.290 nan 0.000 0.481 125 Y N -2.068 118.183 120.300 -0.082 0.000 2.656 125 Y HA 0.810 5.359 4.550 -0.001 0.000 0.334 125 Y C -1.128 174.811 175.900 0.065 0.000 1.179 125 Y CA -1.441 56.624 58.100 -0.059 0.000 1.050 125 Y CB 1.240 39.577 38.460 -0.205 0.000 1.308 125 Y HN 0.549 nan 8.280 nan 0.000 0.456 126 Q N 2.743 122.625 119.800 0.137 0.000 2.274 126 Q HA 0.511 4.851 4.340 -0.001 0.000 0.268 126 Q C -1.513 174.639 176.000 0.253 0.000 1.015 126 Q CA -0.792 55.039 55.803 0.045 0.000 0.775 126 Q CB 3.031 31.797 28.738 0.046 0.000 1.256 126 Q HN 0.744 nan 8.270 nan 0.000 0.442 127 L N 2.598 123.911 121.223 0.150 0.000 2.360 127 L HA 0.285 4.624 4.340 -0.001 0.000 0.276 127 L C 1.717 178.701 176.870 0.191 0.000 1.121 127 L CA -0.124 54.721 54.840 0.008 0.000 0.845 127 L CB 0.577 42.601 42.059 -0.057 0.000 1.143 127 L HN 0.635 nan 8.230 nan 0.000 0.452 128 R N 2.213 122.987 120.500 0.458 0.000 2.091 128 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 128 R C 0.199 176.593 176.300 0.156 0.000 1.136 128 R CA 1.641 57.903 56.100 0.269 0.000 0.959 128 R CB 0.295 30.728 30.300 0.223 0.000 0.856 128 R HN 0.854 nan 8.270 nan 0.000 0.437 129 Q N -1.753 118.143 119.800 0.160 0.000 2.829 129 Q HA 0.253 4.592 4.340 -0.001 0.000 0.296 129 Q C -1.670 174.386 176.000 0.094 0.000 0.893 129 Q CA -1.033 54.825 55.803 0.093 0.000 0.772 129 Q CB 1.001 29.775 28.738 0.060 0.000 1.489 129 Q HN -0.171 nan 8.270 nan 0.000 0.420 130 K N 0.652 121.087 120.400 0.058 0.000 2.258 130 K HA 0.104 4.423 4.320 -0.001 0.000 0.264 130 K C -0.562 176.059 176.600 0.035 0.000 1.007 130 K CA 0.038 56.353 56.287 0.047 0.000 0.941 130 K CB 0.243 32.764 32.500 0.034 0.000 0.966 130 K HN 0.775 nan 8.250 nan 0.000 0.480 131 D N 1.588 122.002 120.400 0.023 0.000 2.704 131 D HA -0.120 4.519 4.640 -0.001 0.000 0.232 131 D C -1.388 174.913 176.300 0.001 0.000 1.183 131 D CA 0.139 54.138 54.000 -0.001 0.000 0.647 131 D CB -0.136 40.659 40.800 -0.008 0.000 1.013 131 D HN 0.399 nan 8.370 nan 0.000 0.415 132 P HA -0.225 nan 4.420 nan 0.000 0.216 132 P C 1.259 178.543 177.300 -0.027 0.000 1.150 132 P CA 1.343 64.449 63.100 0.009 0.000 0.843 132 P CB 0.163 31.887 31.700 0.040 0.000 0.787 133 K N -0.274 120.103 120.400 -0.039 0.000 2.076 133 K HA -0.054 4.265 4.320 -0.001 0.000 0.204 133 K C 2.624 179.210 176.600 -0.024 0.000 1.051 133 K CA 0.642 56.906 56.287 -0.039 0.000 0.949 133 K CB -0.307 32.156 32.500 -0.063 0.000 0.726 133 K HN 0.016 nan 8.250 nan 0.000 0.443 134 R N 1.329 121.808 120.500 -0.035 0.000 2.083 134 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 134 R C 2.119 178.410 176.300 -0.015 0.000 1.137 134 R CA 1.485 57.568 56.100 -0.028 0.000 0.951 134 R CB 0.038 30.318 30.300 -0.033 0.000 0.851 134 R HN 0.173 nan 8.270 nan 0.000 0.434 135 Q N 0.086 119.875 119.800 -0.019 0.000 2.170 135 Q HA -0.069 4.271 4.340 -0.001 0.000 0.203 135 Q C 2.152 178.124 176.000 -0.047 0.000 0.976 135 Q CA 1.533 57.319 55.803 -0.028 0.000 0.858 135 Q CB -0.203 28.521 28.738 -0.024 0.000 0.907 135 Q HN 0.293 nan 8.270 nan 0.000 0.433 136 S N 0.457 116.136 115.700 -0.035 0.000 2.368 136 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 136 S C 2.192 176.795 174.600 0.005 0.000 1.030 136 S CA 1.081 59.248 58.200 -0.055 0.000 0.999 136 S CB -0.207 63.016 63.200 0.039 0.000 0.844 136 S HN 0.148 nan 8.310 nan 0.000 0.459 137 V N 1.976 121.945 119.914 0.092 0.000 2.343 137 V HA -0.165 3.954 4.120 -0.001 0.000 0.247 137 V C 2.036 178.199 176.094 0.114 0.000 1.051 137 V CA 1.488 63.892 62.300 0.173 0.000 1.036 137 V CB -0.634 31.247 31.823 0.096 0.000 0.654 137 V HN 0.439 nan 8.190 nan 0.000 0.451 138 I N 0.357 120.943 120.570 0.026 0.000 2.264 138 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 138 I C 2.628 178.724 176.117 -0.036 0.000 1.111 138 I CA 1.460 62.760 61.300 0.001 0.000 1.382 138 I CB -0.525 37.462 38.000 -0.021 0.000 1.060 138 I HN 0.294 nan 8.210 nan 0.000 0.418 139 A N 0.685 123.429 122.820 -0.127 0.000 1.908 139 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 139 A C 2.036 179.476 177.584 -0.240 0.000 1.181 139 A CA 1.641 53.534 52.037 -0.240 0.000 0.627 139 A CB -0.952 17.803 19.000 -0.407 0.000 0.818 139 A HN 0.344 nan 8.150 nan 0.000 0.445 140 F N 0.172 120.157 119.950 0.058 0.000 2.234 140 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 140 F C 2.236 178.143 175.800 0.177 0.000 1.087 140 F CA 1.433 59.504 58.000 0.119 0.000 1.340 140 F CB -0.297 38.746 39.000 0.072 0.000 1.031 140 F HN 0.141 nan 8.300 nan 0.000 0.500 141 K N 0.029 120.578 120.400 0.248 0.000 2.147 141 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 141 K C 2.266 178.861 176.600 -0.008 0.000 1.049 141 K CA 1.503 57.889 56.287 0.165 0.000 0.936 141 K CB -0.381 32.195 32.500 0.128 0.000 0.722 141 K HN 0.304 nan 8.250 nan 0.000 0.446 142 S N 0.769 116.452 115.700 -0.029 0.000 2.474 142 S HA -0.058 4.411 4.470 -0.001 0.000 0.235 142 S C 1.532 176.058 174.600 -0.123 0.000 0.997 142 S CA 0.713 58.841 58.200 -0.120 0.000 0.949 142 S CB -0.210 62.947 63.200 -0.072 0.000 0.766 142 S HN 0.229 nan 8.310 nan 0.000 0.517 143 L N -0.218 121.042 121.223 0.061 0.000 2.700 143 L HA 0.365 4.705 4.340 -0.001 0.000 0.234 143 L C -0.266 176.760 176.870 0.259 0.000 1.156 143 L CA -0.356 54.623 54.840 0.233 0.000 0.946 143 L CB -0.724 41.592 42.059 0.428 0.000 1.216 143 L HN 0.215 nan 8.230 nan 0.000 0.493 144 Y N -3.069 117.255 120.300 0.039 0.000 4.272 144 Y HA -0.300 4.249 4.550 -0.001 0.000 0.232 144 Y C 0.044 175.840 175.900 -0.174 0.000 1.149 144 Y CA 0.112 58.174 58.100 -0.063 0.000 1.961 144 Y CB -3.064 35.323 38.460 -0.122 0.000 1.611 144 Y HN 0.127 nan 8.280 nan 0.000 0.682 145 Y N 0.154 120.549 120.300 0.159 0.000 2.352 145 Y HA 0.512 5.061 4.550 -0.001 0.000 0.326 145 Y C 0.929 176.831 175.900 0.003 0.000 1.166 145 Y CA -1.145 57.015 58.100 0.101 0.000 1.182 145 Y CB 0.891 39.434 38.460 0.138 0.000 1.216 145 Y HN 0.058 nan 8.280 nan 0.000 0.474 146 R N 1.498 122.019 120.500 0.035 0.000 2.297 146 R HA 0.637 4.976 4.340 -0.001 0.000 0.308 146 R C -1.790 174.565 176.300 0.091 0.000 1.029 146 R CA -0.376 55.540 56.100 -0.307 0.000 0.929 146 R CB 0.592 30.749 30.300 -0.238 0.000 1.046 146 R HN 0.541 nan 8.270 nan 0.000 0.461 147 V N 6.618 126.717 119.914 0.309 0.000 2.495 147 V HA 0.428 4.548 4.120 -0.001 0.000 0.298 147 V C -0.138 176.065 176.094 0.182 0.000 1.031 147 V CA -0.695 61.746 62.300 0.236 0.000 0.871 147 V CB 1.787 33.758 31.823 0.248 0.000 0.988 147 V HN 0.700 nan 8.190 nan 0.000 0.432 148 I N 4.030 124.655 120.570 0.092 0.000 2.382 148 I HA 0.750 4.920 4.170 -0.001 0.000 0.286 148 I C 0.194 176.295 176.117 -0.027 0.000 1.002 148 I CA -0.395 60.903 61.300 -0.004 0.000 1.135 148 I CB 1.747 39.716 38.000 -0.051 0.000 1.288 148 I HN 0.696 nan 8.210 nan 0.000 0.448 149 A N 5.070 127.823 122.820 -0.113 0.000 2.356 149 A HA 0.978 5.297 4.320 -0.001 0.000 0.323 149 A C -0.780 176.697 177.584 -0.179 0.000 1.119 149 A CA -0.593 51.388 52.037 -0.093 0.000 0.790 149 A CB 1.687 20.624 19.000 -0.104 0.000 1.273 149 A HN 0.782 nan 8.150 nan 0.000 0.452 150 A N 0.359 123.134 122.820 -0.076 0.000 2.398 150 A HA 0.868 5.188 4.320 -0.001 0.000 0.301 150 A C -0.097 177.448 177.584 -0.065 0.000 1.041 150 A CA 0.081 52.058 52.037 -0.100 0.000 0.711 150 A CB 1.454 20.453 19.000 -0.003 0.000 1.240 150 A HN 2.150 nan 8.150 nan 0.000 0.420 151 G N 0.126 108.867 108.800 -0.098 0.000 2.695 151 G HA2 0.566 4.525 3.960 -0.001 0.000 0.290 151 G HA3 0.566 4.525 3.960 -0.001 0.000 0.290 151 G C -0.574 174.307 174.900 -0.032 0.000 1.410 151 G CA 0.124 45.185 45.100 -0.066 0.000 0.844 151 G HN 0.707 nan 8.290 nan 0.000 0.478 152 D N -1.824 118.575 120.400 -0.001 0.000 2.469 152 D HA 0.165 4.804 4.640 -0.001 0.000 0.213 152 D C 0.738 177.041 176.300 0.006 0.000 1.135 152 D CA 0.518 54.528 54.000 0.017 0.000 0.834 152 D CB 0.521 41.360 40.800 0.064 0.000 1.009 152 D HN 0.545 nan 8.370 nan 0.000 0.507 153 S N -1.478 114.206 115.700 -0.026 0.000 2.688 153 S HA 0.236 4.705 4.470 -0.001 0.000 0.275 153 S C 0.396 174.980 174.600 -0.026 0.000 1.175 153 S CA -0.763 57.442 58.200 0.008 0.000 0.818 153 S CB 0.883 64.105 63.200 0.036 0.000 1.157 153 S HN -0.093 nan 8.310 nan 0.000 0.482 154 Y N 2.663 122.922 120.300 -0.069 0.000 2.193 154 Y HA -0.175 4.375 4.550 -0.001 0.000 0.285 154 Y C 2.126 177.953 175.900 -0.121 0.000 1.166 154 Y CA 2.683 60.731 58.100 -0.087 0.000 1.181 154 Y CB -0.384 38.086 38.460 0.017 0.000 0.976 154 Y HN 0.864 nan 8.280 nan 0.000 0.520 155 N N -0.780 117.849 118.700 -0.118 0.000 2.575 155 N HA -0.112 4.627 4.740 -0.001 0.000 0.192 155 N C 0.245 175.630 175.510 -0.208 0.000 1.200 155 N CA 1.260 54.203 53.050 -0.179 0.000 0.897 155 N CB -0.373 38.062 38.487 -0.087 0.000 0.990 155 N HN 0.429 nan 8.380 nan 0.000 0.449 156 D N -0.342 119.911 120.400 -0.246 0.000 2.449 156 D HA -0.006 4.634 4.640 -0.001 0.000 0.210 156 D C 1.473 177.569 176.300 -0.340 0.000 1.094 156 D CA 0.632 54.487 54.000 -0.242 0.000 0.846 156 D CB 0.291 40.968 40.800 -0.204 0.000 1.003 156 D HN 0.459 nan 8.370 nan 0.000 0.504 157 T N -0.812 113.465 114.554 -0.462 0.000 2.833 157 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 157 T C 2.101 176.628 174.700 -0.289 0.000 1.054 157 T CA 1.954 63.734 62.100 -0.533 0.000 1.135 157 T CB -0.714 67.556 68.868 -0.998 0.000 0.869 157 T HN 0.126 nan 8.240 nan 0.000 0.466 158 T N 0.170 114.583 114.554 -0.236 0.000 2.821 158 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 158 T C 2.018 176.654 174.700 -0.106 0.000 1.046 158 T CA 1.175 63.203 62.100 -0.119 0.000 1.139 158 T CB -0.558 68.248 68.868 -0.103 0.000 0.871 158 T HN 0.432 nan 8.240 nan 0.000 0.454 159 M N 0.900 120.411 119.600 -0.149 0.000 2.086 159 M HA 0.036 4.515 4.480 -0.001 0.000 0.261 159 M C 2.160 178.356 176.300 -0.174 0.000 1.067 159 M CA 1.635 56.857 55.300 -0.130 0.000 1.116 159 M CB -0.386 32.133 32.600 -0.134 0.000 1.348 159 M HN 0.261 nan 8.290 nan 0.000 0.407 160 L N -0.433 120.599 121.223 -0.319 0.000 2.083 160 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 160 L C 2.431 179.155 176.870 -0.244 0.000 1.083 160 L CA 1.282 55.798 54.840 -0.540 0.000 0.752 160 L CB -0.884 40.413 42.059 -1.268 0.000 0.899 160 L HN 0.345 nan 8.230 nan 0.000 0.433 161 S N -0.618 115.091 115.700 0.014 0.000 2.406 161 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 161 S C 1.867 176.506 174.600 0.065 0.000 1.020 161 S CA 1.069 59.400 58.200 0.218 0.000 0.965 161 S CB -0.066 63.267 63.200 0.222 0.000 0.798 161 S HN 0.342 nan 8.310 nan 0.000 0.488 162 E N 1.959 122.156 120.200 -0.006 0.000 2.152 162 E HA 0.187 4.536 4.350 -0.001 0.000 0.192 162 E C 0.760 177.312 176.600 -0.081 0.000 0.983 162 E CA 0.533 56.912 56.400 -0.036 0.000 0.818 162 E CB -0.267 29.416 29.700 -0.029 0.000 0.758 162 E HN 0.459 nan 8.360 nan 0.000 0.467 163 A N 0.098 122.882 122.820 -0.061 0.000 2.386 163 A HA 0.030 4.350 4.320 -0.001 0.000 0.246 163 A C 0.681 178.196 177.584 -0.115 0.000 1.089 163 A CA 0.182 52.189 52.037 -0.050 0.000 0.790 163 A CB -0.063 18.924 19.000 -0.021 0.000 1.042 163 A HN 0.444 nan 8.150 nan 0.000 0.497 164 H N -0.027 119.074 119.070 0.051 0.000 2.457 164 H HA 0.169 4.725 4.556 -0.001 0.000 0.294 164 H C 0.712 176.073 175.328 0.054 0.000 1.064 164 H CA 1.558 57.642 56.048 0.060 0.000 1.330 164 H CB 0.139 29.943 29.762 0.070 0.000 1.395 164 H HN 0.724 nan 8.280 nan 0.000 0.541 165 A N 0.371 123.255 122.820 0.105 0.000 2.488 165 A HA 0.580 4.899 4.320 -0.001 0.000 0.295 165 A C -0.187 177.367 177.584 -0.050 0.000 1.045 165 A CA -0.058 52.009 52.037 0.050 0.000 0.703 165 A CB 1.754 20.768 19.000 0.024 0.000 1.271 165 A HN 0.246 nan 8.150 nan 0.000 0.400 166 G N 0.633 109.407 108.800 -0.044 0.000 2.495 166 G HA2 0.654 4.613 3.960 -0.001 0.000 0.318 166 G HA3 0.654 4.613 3.960 -0.001 0.000 0.318 166 G C -1.035 173.716 174.900 -0.249 0.000 1.257 166 G CA -0.542 44.375 45.100 -0.304 0.000 0.962 166 G HN 0.694 nan 8.290 nan 0.000 0.483 167 I N 1.186 121.556 120.570 -0.333 0.000 2.498 167 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 167 I C -0.491 175.503 176.117 -0.204 0.000 1.032 167 I CA -0.657 60.505 61.300 -0.230 0.000 1.073 167 I CB 2.453 40.258 38.000 -0.325 0.000 1.251 167 I HN 0.123 nan 8.210 nan 0.000 0.426 168 L N 5.750 126.914 121.223 -0.099 0.000 2.275 168 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 168 L C -1.045 175.792 176.870 -0.055 0.000 1.046 168 L CA -0.367 54.431 54.840 -0.070 0.000 0.805 168 L CB 1.182 43.247 42.059 0.011 0.000 1.193 168 L HN 0.440 nan 8.230 nan 0.000 0.426 169 F N 2.979 122.776 119.950 -0.256 0.000 2.547 169 F HA 0.417 4.944 4.527 -0.001 0.000 0.316 169 F C 0.359 176.010 175.800 -0.248 0.000 1.121 169 F CA -0.521 57.245 58.000 -0.389 0.000 0.911 169 F CB 0.609 39.346 39.000 -0.438 0.000 1.179 169 F HN 0.524 nan 8.300 nan 0.000 0.443 170 H N 1.924 120.512 119.070 -0.803 0.000 2.861 170 H HA -0.194 4.361 4.556 -0.001 0.000 0.289 170 H C 0.040 175.270 175.328 -0.163 0.000 1.176 170 H CA 0.445 56.197 56.048 -0.494 0.000 1.146 170 H CB -1.569 27.826 29.762 -0.613 0.000 1.330 170 H HN 0.704 nan 8.280 nan 0.000 0.379 171 A N 0.675 123.496 122.820 0.001 0.000 2.371 171 A HA 0.532 4.851 4.320 -0.001 0.000 0.257 171 A C -1.768 175.885 177.584 0.116 0.000 1.089 171 A CA -1.109 50.965 52.037 0.060 0.000 0.794 171 A CB 0.542 19.572 19.000 0.050 0.000 1.029 171 A HN 0.031 nan 8.150 nan 0.000 0.488 172 P HA 0.131 nan 4.420 nan 0.000 0.272 172 P C 0.568 177.923 177.300 0.091 0.000 1.223 172 P CA -0.302 62.841 63.100 0.071 0.000 0.784 172 P CB 0.594 32.328 31.700 0.057 0.000 0.923 173 E N 2.046 122.285 120.200 0.064 0.000 2.097 173 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 173 E C 1.431 178.076 176.600 0.074 0.000 1.000 173 E CA 1.905 58.343 56.400 0.063 0.000 0.804 173 E CB -0.838 28.878 29.700 0.026 0.000 0.740 173 E HN 0.638 nan 8.360 nan 0.000 0.454 174 N N 0.247 118.985 118.700 0.065 0.000 2.069 174 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 174 N C 1.878 177.470 175.510 0.136 0.000 1.031 174 N CA 1.654 54.745 53.050 0.069 0.000 0.852 174 N CB -0.629 37.882 38.487 0.040 0.000 1.018 174 N HN -0.065 nan 8.380 nan 0.000 0.423 175 V N 1.028 121.052 119.914 0.183 0.000 2.343 175 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 175 V C 2.342 178.651 176.094 0.357 0.000 1.051 175 V CA 1.411 63.905 62.300 0.323 0.000 1.036 175 V CB -0.619 31.348 31.823 0.240 0.000 0.654 175 V HN 0.361 nan 8.190 nan 0.000 0.451 176 I N -0.444 120.262 120.570 0.228 0.000 2.163 176 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 176 I C 2.771 178.986 176.117 0.164 0.000 1.085 176 I CA 1.746 63.166 61.300 0.201 0.000 1.347 176 I CB -0.411 37.681 38.000 0.153 0.000 1.044 176 I HN 0.230 nan 8.210 nan 0.000 0.408 177 R N 0.260 120.830 120.500 0.117 0.000 2.075 177 R HA -0.187 4.153 4.340 -0.001 0.000 0.232 177 R C 2.223 178.531 176.300 0.014 0.000 1.126 177 R CA 1.389 57.522 56.100 0.054 0.000 0.963 177 R CB -0.266 30.053 30.300 0.032 0.000 0.858 177 R HN 0.401 nan 8.270 nan 0.000 0.435 178 E N -0.223 119.995 120.200 0.030 0.000 2.208 178 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 178 E C -0.367 175.974 176.600 -0.431 0.000 0.988 178 E CA 0.615 56.913 56.400 -0.170 0.000 0.828 178 E CB 0.311 29.921 29.700 -0.149 0.000 0.763 178 E HN 0.150 nan 8.360 nan 0.000 0.478 179 F N 0.735 120.715 119.950 0.050 0.000 2.532 179 F HA 0.277 4.803 4.527 -0.001 0.000 0.313 179 F C -1.787 173.957 175.800 -0.094 0.000 1.301 179 F CA -2.057 55.934 58.000 -0.015 0.000 1.154 179 F CB 1.420 40.521 39.000 0.168 0.000 1.335 179 F HN -0.003 nan 8.300 nan 0.000 0.542 180 P HA -0.231 nan 4.420 nan 0.000 0.225 180 P C 1.212 178.446 177.300 -0.110 0.000 1.148 180 P CA 1.217 64.290 63.100 -0.046 0.000 0.779 180 P CB 0.224 31.887 31.700 -0.062 0.000 0.780 181 Q N -0.509 119.124 119.800 -0.279 0.000 2.364 181 Q HA -0.069 4.270 4.340 -0.001 0.000 0.207 181 Q C -0.097 175.704 176.000 -0.331 0.000 0.970 181 Q CA 0.794 56.379 55.803 -0.365 0.000 0.888 181 Q CB -0.649 27.776 28.738 -0.521 0.000 0.951 181 Q HN 0.219 nan 8.270 nan 0.000 0.469 182 F N 2.203 122.189 119.950 0.059 0.000 2.436 182 F HA 0.513 5.040 4.527 -0.001 0.000 0.340 182 F C -2.130 173.670 175.800 0.000 0.000 1.113 182 F CA -3.441 54.569 58.000 0.015 0.000 1.022 182 F CB 0.798 39.800 39.000 0.004 0.000 1.128 182 F HN -0.163 nan 8.300 nan 0.000 0.466 183 P HA 0.289 nan 4.420 nan 0.000 0.268 183 P C -1.073 176.257 177.300 0.049 0.000 1.205 183 P CA -0.170 62.971 63.100 0.068 0.000 0.771 183 P CB 0.711 32.426 31.700 0.024 0.000 0.858 184 A N 2.755 125.588 122.820 0.022 0.000 2.319 184 A HA 0.656 4.975 4.320 -0.001 0.000 0.310 184 A C -0.328 177.170 177.584 -0.142 0.000 1.152 184 A CA -0.507 51.500 52.037 -0.050 0.000 0.783 184 A CB 0.825 19.836 19.000 0.018 0.000 1.184 184 A HN 0.419 nan 8.150 nan 0.000 0.474 185 V N -0.079 119.662 119.914 -0.289 0.000 3.141 185 V HA 0.685 4.804 4.120 -0.001 0.000 0.312 185 V C -0.056 175.658 176.094 -0.633 0.000 1.157 185 V CA -0.657 61.480 62.300 -0.271 0.000 1.041 185 V CB 1.829 33.607 31.823 -0.074 0.000 1.071 185 V HN 0.876 nan 8.190 nan 0.000 0.441 186 H N 0.219 119.246 119.070 -0.072 0.000 3.398 186 H HA 0.268 4.824 4.556 -0.001 0.000 0.260 186 H C 0.492 175.700 175.328 -0.200 0.000 1.189 186 H CA 0.723 56.631 56.048 -0.234 0.000 1.145 186 H CB 1.081 30.780 29.762 -0.104 0.000 1.599 186 H HN 0.909 nan 8.280 nan 0.000 0.615 187 T N -2.825 111.753 114.554 0.040 0.000 2.908 187 T HA 0.244 4.593 4.350 -0.001 0.000 0.290 187 T C 0.774 175.470 174.700 -0.007 0.000 1.034 187 T CA -0.722 61.397 62.100 0.032 0.000 1.010 187 T CB 1.589 70.488 68.868 0.051 0.000 1.068 187 T HN -0.107 nan 8.240 nan 0.000 0.481 188 Y N 0.467 120.808 120.300 0.067 0.000 2.293 188 Y HA -0.005 4.545 4.550 -0.001 0.000 0.291 188 Y C 2.658 178.426 175.900 -0.219 0.000 1.137 188 Y CA 1.161 59.122 58.100 -0.231 0.000 1.202 188 Y CB -0.279 38.092 38.460 -0.149 0.000 0.990 188 Y HN 0.640 nan 8.280 nan 0.000 0.537 189 E N 0.192 120.404 120.200 0.020 0.000 2.110 189 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 189 E C 1.604 178.153 176.600 -0.085 0.000 0.988 189 E CA 1.313 57.677 56.400 -0.061 0.000 0.804 189 E CB -0.283 29.406 29.700 -0.020 0.000 0.745 189 E HN 0.499 nan 8.360 nan 0.000 0.458 190 D N 0.183 120.551 120.400 -0.053 0.000 2.178 190 D HA -0.111 4.528 4.640 -0.001 0.000 0.202 190 D C 1.984 178.235 176.300 -0.082 0.000 0.974 190 D CA 0.275 54.249 54.000 -0.043 0.000 0.841 190 D CB -0.145 40.649 40.800 -0.010 0.000 0.953 190 D HN 0.080 nan 8.370 nan 0.000 0.478 191 L N 1.394 122.506 121.223 -0.185 0.000 2.046 191 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 191 L C 1.892 178.782 176.870 0.034 0.000 1.077 191 L CA 1.750 56.433 54.840 -0.261 0.000 0.747 191 L CB -0.362 41.167 42.059 -0.884 0.000 0.896 191 L HN -0.148 nan 8.230 nan 0.000 0.432 192 K N -0.757 119.609 120.400 -0.057 0.000 2.044 192 K HA -0.203 4.116 4.320 -0.001 0.000 0.210 192 K C 2.148 178.782 176.600 0.057 0.000 1.049 192 K CA 1.874 58.019 56.287 -0.237 0.000 0.927 192 K CB -0.280 31.626 32.500 -0.989 0.000 0.713 192 K HN 0.333 nan 8.250 nan 0.000 0.443 193 R N 0.750 121.255 120.500 0.009 0.000 2.105 193 R HA -0.127 4.213 4.340 -0.001 0.000 0.239 193 R C 2.151 178.518 176.300 0.111 0.000 1.135 193 R CA 1.139 57.287 56.100 0.081 0.000 0.967 193 R CB -0.136 30.186 30.300 0.035 0.000 0.861 193 R HN 0.215 nan 8.270 nan 0.000 0.442 194 E N 0.069 120.304 120.200 0.058 0.000 2.106 194 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 194 E C 1.823 178.415 176.600 -0.013 0.000 0.984 194 E CA 1.027 57.418 56.400 -0.014 0.000 0.806 194 E CB -0.171 29.459 29.700 -0.117 0.000 0.750 194 E HN 0.272 nan 8.360 nan 0.000 0.458 195 F N 0.930 120.950 119.950 0.116 0.000 2.186 195 F HA -0.101 4.425 4.527 -0.002 0.000 0.299 195 F C 2.316 178.313 175.800 0.328 0.000 1.090 195 F CA 0.790 58.892 58.000 0.170 0.000 1.307 195 F CB -0.287 38.840 39.000 0.211 0.000 1.019 195 F HN -0.037 nan 8.300 nan 0.000 0.489 196 L N -0.310 121.224 121.223 0.518 0.000 2.056 196 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 196 L C 2.286 179.305 176.870 0.249 0.000 1.078 196 L CA 1.450 56.533 54.840 0.405 0.000 0.749 196 L CB -0.693 41.577 42.059 0.351 0.000 0.901 196 L HN 0.071 nan 8.230 nan 0.000 0.433 197 K N 0.273 120.778 120.400 0.175 0.000 2.097 197 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 197 K C 2.181 178.844 176.600 0.105 0.000 1.049 197 K CA 1.333 57.688 56.287 0.113 0.000 0.933 197 K CB -0.232 32.312 32.500 0.072 0.000 0.717 197 K HN 0.269 nan 8.250 nan 0.000 0.442 198 A N 1.141 124.020 122.820 0.099 0.000 2.014 198 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 198 A C 1.349 179.024 177.584 0.151 0.000 1.163 198 A CA 0.438 52.523 52.037 0.081 0.000 0.652 198 A CB -0.082 18.903 19.000 -0.024 0.000 0.808 198 A HN 0.202 nan 8.150 nan 0.000 0.449 199 S N 0.007 115.849 115.700 0.237 0.000 2.576 199 S HA 0.254 4.723 4.470 -0.001 0.000 0.276 199 S C 1.354 176.041 174.600 0.145 0.000 1.339 199 S CA 0.178 58.532 58.200 0.258 0.000 1.039 199 S CB 0.728 64.132 63.200 0.339 0.000 0.902 199 S HN 0.647 nan 8.310 nan 0.000 0.516 200 S N 3.883 119.648 115.700 0.108 0.000 2.593 200 S HA 0.260 4.729 4.470 -0.001 0.000 0.217 200 S C 0.536 175.158 174.600 0.037 0.000 0.966 200 S CA -0.336 57.901 58.200 0.063 0.000 0.914 200 S CB -0.032 63.195 63.200 0.045 0.000 0.776 200 S HN 0.676 nan 8.310 nan 0.000 0.523 201 R N 1.020 121.537 120.500 0.028 0.000 2.643 201 R HA 0.541 4.880 4.340 -0.001 0.000 0.272 201 R C -0.685 175.612 176.300 -0.004 0.000 0.995 201 R CA -0.474 55.618 56.100 -0.014 0.000 1.032 201 R CB 1.038 31.294 30.300 -0.075 0.000 1.126 201 R HN 0.063 nan 8.270 nan 0.000 0.505 202 S N 2.372 118.062 115.700 -0.017 0.000 2.416 202 S HA 0.261 4.730 4.470 -0.001 0.000 0.302 202 S C -0.223 174.361 174.600 -0.026 0.000 1.120 202 S CA -0.392 57.806 58.200 -0.004 0.000 1.067 202 S CB -0.168 63.029 63.200 -0.005 0.000 1.057 202 S HN 0.256 nan 8.310 nan 0.000 0.518 203 L N 2.328 123.548 121.223 -0.004 0.000 2.319 203 L HA 0.652 4.991 4.340 -0.001 0.000 0.267 203 L C 0.440 177.337 176.870 0.045 0.000 1.011 203 L CA -0.740 54.079 54.840 -0.035 0.000 0.818 203 L CB 1.952 43.962 42.059 -0.081 0.000 1.316 203 L HN 0.560 nan 8.230 nan 0.000 0.432 204 S N 0.718 116.442 115.700 0.040 0.000 2.638 204 S HA 0.659 5.129 4.470 -0.001 0.000 0.298 204 S C -0.588 174.168 174.600 0.261 0.000 1.111 204 S CA -0.739 57.530 58.200 0.115 0.000 1.027 204 S CB 1.956 65.196 63.200 0.067 0.000 1.064 204 S HN 0.421 nan 8.310 nan 0.000 0.525 205 L N 0.000 121.404 121.223 0.302 0.000 2.949 205 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 205 L CA 0.000 55.100 54.840 0.433 0.000 0.813 205 L CB 0.000 42.187 42.059 0.214 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502