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 2x6v_1_A DATA FIRST_RESID 53 DATA SEQUENCE GIKVFLHERE LWLKFHEVGT EMIITKAGRR MFPSYKVKVT GLNPKTKYIL DATA SEQUENCE LMDIVPADDH RYKFADNKWS VTGKAEPAMP GRLYVHPDSP ATGAHWMRQL DATA SEQUENCE VSFQKLKLTN NHLDPFGHII LNSMHKYQPR LHIVKADXXX XXXXXXTAFC DATA SEQUENCE THVFPETAFI AVTSYQNHKI TQLKIENNPF AKGFRG 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 53 G HA2 0.000 nan 3.960 nan 0.000 0.244 53 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 53 G C 0.000 174.916 174.900 0.027 0.000 0.946 53 G CA 0.000 45.119 45.100 0.032 0.000 0.502 54 I N 1.643 122.225 120.570 0.021 0.000 2.395 54 I HA 0.316 4.485 4.170 -0.002 0.000 0.289 54 I C 0.056 176.158 176.117 -0.025 0.000 1.023 54 I CA -0.403 60.894 61.300 -0.006 0.000 1.350 54 I CB 1.328 39.321 38.000 -0.012 0.000 1.409 54 I HN 0.104 nan 8.210 nan 0.000 0.507 55 K N 6.227 126.577 120.400 -0.084 0.000 2.270 55 K HA 0.648 4.967 4.320 -0.002 0.000 0.255 55 K C -1.215 175.148 176.600 -0.395 0.000 0.936 55 K CA -0.764 55.377 56.287 -0.244 0.000 0.809 55 K CB 2.858 35.222 32.500 -0.227 0.000 1.131 55 K HN 0.247 nan 8.250 nan 0.000 0.427 56 V N 3.569 123.155 119.914 -0.546 0.000 2.487 56 V HA 0.465 4.584 4.120 -0.002 0.000 0.298 56 V C -0.964 174.899 176.094 -0.386 0.000 1.028 56 V CA -0.867 61.198 62.300 -0.392 0.000 0.860 56 V CB 0.782 32.356 31.823 -0.415 0.000 0.991 56 V HN 0.542 nan 8.190 nan 0.000 0.427 57 F N 4.259 124.230 119.950 0.035 0.000 2.458 57 F HA 0.574 5.101 4.527 0.000 0.000 0.336 57 F C -0.111 175.520 175.800 -0.282 0.000 1.114 57 F CA -0.864 57.100 58.000 -0.059 0.000 0.987 57 F CB 1.725 40.701 39.000 -0.039 0.000 1.130 57 F HN 0.327 nan 8.300 nan 0.000 0.458 58 L N 4.336 125.241 121.223 -0.529 0.000 2.418 58 L HA 0.230 4.569 4.340 -0.002 0.000 0.274 58 L C -0.043 176.664 176.870 -0.273 0.000 1.135 58 L CA 0.070 54.438 54.840 -0.787 0.000 0.870 58 L CB -0.300 40.937 42.059 -1.371 0.000 1.154 58 L HN 0.567 nan 8.230 nan 0.000 0.462 59 H N 4.267 123.193 119.070 -0.240 0.000 2.707 59 H HA 0.137 4.691 4.556 -0.003 0.000 0.359 59 H C 0.169 175.495 175.328 -0.003 0.000 1.113 59 H CA 0.879 56.876 56.048 -0.085 0.000 1.422 59 H CB 0.463 30.200 29.762 -0.041 0.000 1.443 59 H HN 0.803 nan 8.280 nan 0.000 0.591 60 E N 1.573 121.408 120.200 -0.609 0.000 2.440 60 E HA -0.374 3.975 4.350 -0.002 0.000 0.246 60 E C 1.404 177.997 176.600 -0.012 0.000 1.165 60 E CA 0.656 56.856 56.400 -0.333 0.000 0.726 60 E CB -0.521 29.009 29.700 -0.283 0.000 1.271 60 E HN 0.711 nan 8.360 nan 0.000 0.397 61 R N 0.846 121.329 120.500 -0.029 0.000 2.117 61 R HA -0.211 4.127 4.340 -0.002 0.000 0.243 61 R C 1.782 178.141 176.300 0.098 0.000 1.143 61 R CA 1.664 57.789 56.100 0.041 0.000 0.968 61 R CB 0.154 30.423 30.300 -0.051 0.000 0.863 61 R HN 0.152 nan 8.270 nan 0.000 0.444 62 E N 0.660 120.881 120.200 0.035 0.000 2.077 62 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 62 E C 1.951 178.592 176.600 0.068 0.000 0.989 62 E CA 0.918 57.344 56.400 0.044 0.000 0.800 62 E CB -0.321 29.382 29.700 0.005 0.000 0.746 62 E HN 0.275 nan 8.360 nan 0.000 0.452 63 L N -0.306 120.940 121.223 0.038 0.000 2.046 63 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 63 L C 2.050 179.016 176.870 0.160 0.000 1.077 63 L CA 1.687 56.553 54.840 0.044 0.000 0.747 63 L CB -0.725 41.304 42.059 -0.049 0.000 0.896 63 L HN 0.137 nan 8.230 nan 0.000 0.432 64 W N -0.451 120.898 121.300 0.082 0.000 2.342 64 W HA -0.190 4.468 4.660 -0.002 0.000 0.297 64 W C 2.444 179.080 176.519 0.195 0.000 1.213 64 W CA 1.314 58.728 57.345 0.116 0.000 1.251 64 W CB -0.320 29.124 29.460 -0.027 0.000 1.136 64 W HN 0.112 nan 8.180 nan 0.000 0.526 65 L N 0.079 121.514 121.223 0.354 0.000 2.093 65 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 65 L C 2.392 179.403 176.870 0.235 0.000 1.085 65 L CA 1.296 56.310 54.840 0.290 0.000 0.755 65 L CB -0.756 41.414 42.059 0.185 0.000 0.904 65 L HN -0.064 nan 8.230 nan 0.000 0.435 66 K N -0.332 120.155 120.400 0.146 0.000 2.032 66 K HA -0.196 4.123 4.320 -0.002 0.000 0.209 66 K C 2.074 178.672 176.600 -0.003 0.000 1.048 66 K CA 1.678 57.973 56.287 0.014 0.000 0.927 66 K CB -0.286 32.148 32.500 -0.111 0.000 0.712 66 K HN 0.100 nan 8.250 nan 0.000 0.441 67 F N -0.061 119.940 119.950 0.085 0.000 2.146 67 F HA -0.180 4.345 4.527 -0.002 0.000 0.298 67 F C 2.583 178.494 175.800 0.184 0.000 1.096 67 F CA 1.624 59.682 58.000 0.097 0.000 1.275 67 F CB -0.551 38.486 39.000 0.062 0.000 1.008 67 F HN 0.193 nan 8.300 nan 0.000 0.480 68 H N 0.235 119.506 119.070 0.335 0.000 2.353 68 H HA -0.121 4.434 4.556 -0.002 0.000 0.300 68 H C 2.008 177.441 175.328 0.176 0.000 1.090 68 H CA 2.078 58.281 56.048 0.258 0.000 1.327 68 H CB -0.232 29.678 29.762 0.247 0.000 1.383 68 H HN 0.296 nan 8.280 nan 0.000 0.508 69 E N -0.657 119.580 120.200 0.062 0.000 2.070 69 E HA -0.155 4.194 4.350 -0.002 0.000 0.197 69 E C 2.355 178.957 176.600 0.004 0.000 1.004 69 E CA 1.659 58.049 56.400 -0.018 0.000 0.805 69 E CB -0.016 29.699 29.700 0.025 0.000 0.744 69 E HN 0.284 nan 8.360 nan 0.000 0.451 70 V N -0.549 119.396 119.914 0.051 0.000 2.453 70 V HA -0.020 4.098 4.120 -0.002 0.000 0.247 70 V C 1.029 177.218 176.094 0.158 0.000 1.048 70 V CA 1.171 63.522 62.300 0.085 0.000 1.049 70 V CB -0.336 31.520 31.823 0.054 0.000 0.672 70 V HN 0.498 nan 8.190 nan 0.000 0.457 71 G N 0.740 109.640 108.800 0.166 0.000 2.768 71 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.666 71 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.666 71 G C -0.303 174.752 174.900 0.258 0.000 1.162 71 G CA -0.374 44.846 45.100 0.200 0.000 1.226 71 G HN 0.216 nan 8.290 nan 0.000 0.535 72 T N 2.151 116.886 114.554 0.302 0.000 2.928 72 T HA 0.395 4.744 4.350 -0.002 0.000 0.305 72 T C 0.485 175.351 174.700 0.277 0.000 1.035 72 T CA 0.532 62.835 62.100 0.339 0.000 1.145 72 T CB 1.076 70.188 68.868 0.407 0.000 0.963 72 T HN 0.577 nan 8.240 nan 0.000 0.545 73 E N 2.234 122.590 120.200 0.259 0.000 2.238 73 E HA 0.475 4.824 4.350 -0.002 0.000 0.267 73 E C -0.652 176.066 176.600 0.196 0.000 0.887 73 E CA -0.940 55.630 56.400 0.282 0.000 0.769 73 E CB 1.391 31.325 29.700 0.389 0.000 1.187 73 E HN 0.305 nan 8.360 nan 0.000 0.416 74 M N 2.714 122.374 119.600 0.100 0.000 2.253 74 M HA 0.376 4.855 4.480 -0.002 0.000 0.314 74 M C -0.567 175.729 176.300 -0.006 0.000 1.019 74 M CA -0.960 54.273 55.300 -0.111 0.000 0.932 74 M CB 1.313 33.497 32.600 -0.692 0.000 1.606 74 M HN 0.463 nan 8.290 nan 0.000 0.430 75 I N 5.092 125.627 120.570 -0.058 0.000 2.710 75 I HA 0.144 4.313 4.170 -0.002 0.000 0.286 75 I C 0.402 176.468 176.117 -0.085 0.000 1.181 75 I CA 0.165 61.375 61.300 -0.151 0.000 1.430 75 I CB -0.076 37.760 38.000 -0.274 0.000 1.367 75 I HN 0.647 nan 8.210 nan 0.000 0.577 76 I N 3.079 123.622 120.570 -0.046 0.000 2.608 76 I HA 0.775 4.944 4.170 -0.002 0.000 0.295 76 I C -0.186 175.920 176.117 -0.019 0.000 1.049 76 I CA -0.448 60.838 61.300 -0.024 0.000 1.063 76 I CB 2.378 40.392 38.000 0.023 0.000 1.248 76 I HN 0.618 nan 8.210 nan 0.000 0.424 77 T N 0.439 114.985 114.554 -0.013 0.000 2.841 77 T HA 0.365 4.714 4.350 -0.002 0.000 0.296 77 T C 0.480 175.207 174.700 0.044 0.000 1.166 77 T CA -0.820 61.282 62.100 0.005 0.000 1.007 77 T CB 2.249 71.105 68.868 -0.019 0.000 1.253 77 T HN 0.853 nan 8.240 nan 0.000 0.511 78 K N 0.262 120.699 120.400 0.062 0.000 2.032 78 K HA -0.034 4.285 4.320 -0.002 0.000 0.209 78 K C 2.310 179.009 176.600 0.164 0.000 1.048 78 K CA 1.586 57.937 56.287 0.106 0.000 0.927 78 K CB -0.799 31.758 32.500 0.095 0.000 0.712 78 K HN 0.697 nan 8.250 nan 0.000 0.441 79 A N 0.440 123.331 122.820 0.118 0.000 2.121 79 A HA 0.156 4.475 4.320 -0.002 0.000 0.218 79 A C 0.710 178.361 177.584 0.111 0.000 1.154 79 A CA 1.058 53.165 52.037 0.117 0.000 0.679 79 A CB -0.537 18.470 19.000 0.012 0.000 0.795 79 A HN 0.553 nan 8.150 nan 0.000 0.458 80 G N -1.584 107.243 108.800 0.044 0.000 3.209 80 G HA2 0.121 4.080 3.960 -0.002 0.000 0.686 80 G HA3 0.121 4.080 3.960 -0.002 0.000 0.686 80 G C -0.744 174.029 174.900 -0.212 0.000 1.065 80 G CA -0.233 44.787 45.100 -0.132 0.000 0.812 80 G HN 0.676 nan 8.290 nan 0.000 0.573 81 R N 1.412 121.794 120.500 -0.197 0.000 2.534 81 R HA 0.651 4.990 4.340 -0.002 0.000 0.301 81 R C 0.903 177.097 176.300 -0.176 0.000 0.961 81 R CA -0.928 55.074 56.100 -0.164 0.000 0.871 81 R CB 0.885 31.112 30.300 -0.121 0.000 1.170 81 R HN 0.701 nan 8.270 nan 0.000 0.446 82 R N 3.345 123.755 120.500 -0.149 0.000 2.734 82 R HA 0.155 4.494 4.340 -0.002 0.000 0.266 82 R C 0.132 176.382 176.300 -0.083 0.000 1.044 82 R CA 0.226 56.261 56.100 -0.109 0.000 1.128 82 R CB 0.496 30.768 30.300 -0.046 0.000 1.010 82 R HN 0.478 nan 8.270 nan 0.000 0.461 83 M N 2.133 121.681 119.600 -0.086 0.000 2.242 83 M HA 0.208 4.687 4.480 -0.002 0.000 0.344 83 M C -0.603 175.672 176.300 -0.042 0.000 1.140 83 M CA 0.330 55.562 55.300 -0.114 0.000 1.160 83 M CB 0.580 33.121 32.600 -0.098 0.000 1.491 83 M HN 0.406 nan 8.290 nan 0.000 0.459 84 F N 3.827 123.609 119.950 -0.280 0.000 2.557 84 F HA 0.531 5.057 4.527 -0.002 0.000 0.316 84 F C -2.466 172.846 175.800 -0.814 0.000 1.141 84 F CA -2.158 55.617 58.000 -0.375 0.000 0.922 84 F CB 1.627 40.491 39.000 -0.227 0.000 1.194 84 F HN 0.299 nan 8.300 nan 0.000 0.443 85 P HA 0.097 nan 4.420 nan 0.000 0.269 85 P C -0.864 175.932 177.300 -0.841 0.000 1.217 85 P CA -0.026 61.930 63.100 -1.906 0.000 0.783 85 P CB 0.525 31.060 31.700 -1.943 0.000 0.898 86 S N 0.685 116.079 115.700 -0.510 0.000 2.537 86 S HA 0.012 4.481 4.470 -0.002 0.000 0.286 86 S C -0.257 174.505 174.600 0.269 0.000 1.299 86 S CA 0.055 58.247 58.200 -0.013 0.000 1.067 86 S CB -0.472 62.759 63.200 0.051 0.000 0.864 86 S HN 0.292 nan 8.310 nan 0.000 0.494 87 Y N 4.109 124.589 120.300 0.300 0.000 2.531 87 Y HA 0.262 4.811 4.550 -0.001 0.000 0.347 87 Y C 0.259 176.353 175.900 0.323 0.000 1.024 87 Y CA 0.335 58.637 58.100 0.338 0.000 1.306 87 Y CB 0.034 38.608 38.460 0.190 0.000 1.149 87 Y HN 0.493 nan 8.280 nan 0.000 0.527 88 K N 5.445 125.939 120.400 0.156 0.000 2.464 88 K HA 0.692 5.011 4.320 -0.002 0.000 0.253 88 K C -1.522 175.088 176.600 0.017 0.000 0.933 88 K CA -1.157 55.247 56.287 0.194 0.000 0.801 88 K CB 2.578 35.166 32.500 0.147 0.000 1.271 88 K HN 0.405 nan 8.250 nan 0.000 0.430 89 V N -1.628 118.343 119.914 0.095 0.000 3.007 89 V HA 0.584 4.703 4.120 -0.002 0.000 0.311 89 V C -1.051 175.086 176.094 0.070 0.000 1.120 89 V CA -1.064 61.257 62.300 0.035 0.000 0.980 89 V CB 1.937 33.797 31.823 0.062 0.000 1.033 89 V HN 0.780 nan 8.190 nan 0.000 0.429 90 K N 2.218 122.681 120.400 0.105 0.000 2.159 90 K HA 0.787 5.106 4.320 -0.002 0.000 0.266 90 K C -0.805 175.905 176.600 0.183 0.000 0.975 90 K CA -0.573 55.794 56.287 0.133 0.000 0.865 90 K CB 1.901 34.484 32.500 0.139 0.000 1.087 90 K HN 1.207 nan 8.250 nan 0.000 0.446 91 V N 0.426 120.406 119.914 0.111 0.000 2.680 91 V HA 0.712 4.831 4.120 -0.002 0.000 0.309 91 V C -0.526 175.621 176.094 0.088 0.000 1.052 91 V CA -0.493 61.838 62.300 0.051 0.000 0.908 91 V CB 1.269 33.051 31.823 -0.068 0.000 1.001 91 V HN 0.952 nan 8.190 nan 0.000 0.431 92 T N -0.529 114.083 114.554 0.097 0.000 2.901 92 T HA 0.803 5.152 4.350 -0.002 0.000 0.293 92 T C 0.786 175.510 174.700 0.041 0.000 1.084 92 T CA -0.040 62.120 62.100 0.099 0.000 1.008 92 T CB 1.358 70.338 68.868 0.187 0.000 1.170 92 T HN 2.528 nan 8.240 nan 0.000 0.509 93 G N 0.383 109.209 108.800 0.044 0.000 2.157 93 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.248 93 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.248 93 G C -0.029 174.882 174.900 0.019 0.000 0.979 93 G CA 0.042 45.163 45.100 0.036 0.000 0.650 93 G HN 0.897 nan 8.290 nan 0.000 0.529 94 L N 0.640 121.854 121.223 -0.015 0.000 2.452 94 L HA 0.281 4.620 4.340 -0.002 0.000 0.267 94 L C 0.977 177.924 176.870 0.128 0.000 1.188 94 L CA -0.820 53.995 54.840 -0.043 0.000 0.821 94 L CB 0.482 42.416 42.059 -0.208 0.000 1.102 94 L HN 0.191 nan 8.230 nan 0.000 0.470 95 N N 2.956 121.823 118.700 0.278 0.000 2.452 95 N HA 0.049 4.787 4.740 -0.002 0.000 0.266 95 N C -1.873 173.794 175.510 0.262 0.000 1.209 95 N CA -1.321 51.877 53.050 0.246 0.000 0.929 95 N CB 1.503 40.132 38.487 0.237 0.000 1.063 95 N HN 0.264 nan 8.380 nan 0.000 0.472 96 P HA -0.092 nan 4.420 nan 0.000 0.218 96 P C 0.412 177.797 177.300 0.142 0.000 1.148 96 P CA 1.604 64.790 63.100 0.144 0.000 0.822 96 P CB 0.366 32.121 31.700 0.091 0.000 0.784 97 K N -2.161 118.312 120.400 0.121 0.000 2.352 97 K HA 0.123 4.442 4.320 -0.002 0.000 0.194 97 K C 0.490 177.131 176.600 0.069 0.000 1.038 97 K CA 0.288 56.623 56.287 0.080 0.000 1.023 97 K CB 0.026 32.556 32.500 0.050 0.000 0.840 97 K HN 0.076 nan 8.250 nan 0.000 0.519 98 T N 2.028 116.636 114.554 0.089 0.000 2.918 98 T HA 0.112 4.461 4.350 -0.002 0.000 0.302 98 T C 0.004 174.652 174.700 -0.087 0.000 1.045 98 T CA 0.088 62.157 62.100 -0.052 0.000 1.114 98 T CB 1.028 69.797 68.868 -0.165 0.000 0.965 98 T HN -0.027 nan 8.240 nan 0.000 0.540 99 K N 1.648 121.942 120.400 -0.176 0.000 2.172 99 K HA 0.451 4.770 4.320 -0.002 0.000 0.276 99 K C -1.178 175.300 176.600 -0.203 0.000 1.013 99 K CA -0.374 55.880 56.287 -0.055 0.000 0.913 99 K CB 0.711 33.207 32.500 -0.007 0.000 1.055 99 K HN 0.528 nan 8.250 nan 0.000 0.461 100 Y N 1.396 121.894 120.300 0.330 0.000 2.545 100 Y HA 0.438 4.987 4.550 -0.002 0.000 0.348 100 Y C -0.093 176.039 175.900 0.386 0.000 1.002 100 Y CA -0.970 57.312 58.100 0.304 0.000 1.039 100 Y CB 1.400 39.997 38.460 0.229 0.000 1.271 100 Y HN 0.294 nan 8.280 nan 0.000 0.467 101 I N 3.640 124.414 120.570 0.340 0.000 2.354 101 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 101 I C -1.177 174.971 176.117 0.052 0.000 0.989 101 I CA -0.655 60.789 61.300 0.240 0.000 1.188 101 I CB 1.106 39.195 38.000 0.148 0.000 1.342 101 I HN 0.277 nan 8.210 nan 0.000 0.457 102 L N 8.053 129.216 121.223 -0.100 0.000 2.317 102 L HA 0.612 4.951 4.340 -0.002 0.000 0.281 102 L C -0.545 176.432 176.870 0.179 0.000 1.024 102 L CA -0.507 54.240 54.840 -0.154 0.000 0.810 102 L CB 1.610 43.303 42.059 -0.610 0.000 1.240 102 L HN 0.336 nan 8.230 nan 0.000 0.427 103 L N 1.099 122.453 121.223 0.219 0.000 2.622 103 L HA 0.684 5.023 4.340 -0.002 0.000 0.258 103 L C -1.232 175.724 176.870 0.144 0.000 0.996 103 L CA -0.781 54.221 54.840 0.269 0.000 0.858 103 L CB 1.772 43.908 42.059 0.129 0.000 1.449 103 L HN 0.565 nan 8.230 nan 0.000 0.411 104 M N 1.635 121.305 119.600 0.117 0.000 2.602 104 M HA 0.589 5.068 4.480 -0.002 0.000 0.312 104 M C -1.199 175.145 176.300 0.074 0.000 1.181 104 M CA -0.388 54.870 55.300 -0.071 0.000 0.910 104 M CB 2.581 34.950 32.600 -0.384 0.000 1.723 104 M HN 0.855 nan 8.290 nan 0.000 0.459 105 D N 1.140 121.579 120.400 0.064 0.000 2.636 105 D HA 0.674 5.313 4.640 -0.002 0.000 0.275 105 D C -1.191 175.099 176.300 -0.017 0.000 1.130 105 D CA -0.516 53.512 54.000 0.045 0.000 1.031 105 D CB 1.484 42.325 40.800 0.068 0.000 1.451 105 D HN 0.529 nan 8.370 nan 0.000 0.505 106 I N 0.685 121.245 120.570 -0.016 0.000 2.497 106 I HA 0.332 4.501 4.170 -0.002 0.000 0.284 106 I C -0.413 175.716 176.117 0.019 0.000 1.060 106 I CA -1.122 60.161 61.300 -0.027 0.000 1.071 106 I CB 1.784 39.752 38.000 -0.053 0.000 1.216 106 I HN 0.415 nan 8.210 nan 0.000 0.442 107 V N 3.873 123.830 119.914 0.070 0.000 2.769 107 V HA 0.698 4.817 4.120 -0.002 0.000 0.312 107 V C -2.709 173.486 176.094 0.168 0.000 1.058 107 V CA -2.810 59.559 62.300 0.115 0.000 0.952 107 V CB 1.486 33.340 31.823 0.052 0.000 1.019 107 V HN 0.389 nan 8.190 nan 0.000 0.445 108 P HA 0.175 nan 4.420 nan 0.000 0.264 108 P C 0.521 177.745 177.300 -0.125 0.000 1.183 108 P CA 0.651 63.686 63.100 -0.108 0.000 0.763 108 P CB 0.920 32.574 31.700 -0.077 0.000 0.807 109 A N 3.209 125.904 122.820 -0.209 0.000 2.016 109 A HA 0.045 4.364 4.320 -0.002 0.000 0.217 109 A C 0.529 178.043 177.584 -0.117 0.000 1.162 109 A CA 1.572 53.524 52.037 -0.141 0.000 0.662 109 A CB -0.625 18.282 19.000 -0.156 0.000 0.812 109 A HN 0.688 nan 8.150 nan 0.000 0.450 110 D N -3.158 117.150 120.400 -0.153 0.000 2.851 110 D HA 0.282 4.921 4.640 -0.002 0.000 0.339 110 D C -1.217 174.925 176.300 -0.265 0.000 1.347 110 D CA 0.011 53.881 54.000 -0.216 0.000 0.888 110 D CB -0.084 40.575 40.800 -0.236 0.000 1.431 110 D HN -0.049 nan 8.370 nan 0.000 0.509 111 D N -1.837 118.298 120.400 -0.443 0.000 2.615 111 D HA 0.161 4.800 4.640 -0.002 0.000 0.236 111 D C -0.634 175.505 176.300 -0.270 0.000 1.233 111 D CA -0.159 53.671 54.000 -0.282 0.000 0.829 111 D CB -0.796 39.891 40.800 -0.189 0.000 1.024 111 D HN 0.488 nan 8.370 nan 0.000 0.490 112 H N -0.263 118.731 119.070 -0.128 0.000 2.533 112 H HA 0.496 5.051 4.556 -0.002 0.000 0.343 112 H C -0.112 174.990 175.328 -0.376 0.000 1.160 112 H CA -1.145 54.727 56.048 -0.293 0.000 1.218 112 H CB 2.047 31.493 29.762 -0.527 0.000 1.566 112 H HN -0.108 nan 8.280 nan 0.000 0.522 113 R N 1.931 122.256 120.500 -0.292 0.000 2.532 113 R HA 0.298 4.637 4.340 -0.002 0.000 0.295 113 R C -1.455 174.676 176.300 -0.282 0.000 0.968 113 R CA -0.507 55.368 56.100 -0.374 0.000 0.916 113 R CB 0.677 30.812 30.300 -0.275 0.000 1.124 113 R HN 0.550 nan 8.270 nan 0.000 0.463 114 Y N 1.774 122.064 120.300 -0.017 0.000 2.567 114 Y HA 0.390 4.940 4.550 -0.002 0.000 0.333 114 Y C -0.176 175.907 175.900 0.304 0.000 1.106 114 Y CA -0.526 57.684 58.100 0.183 0.000 1.157 114 Y CB 1.664 40.279 38.460 0.259 0.000 1.277 114 Y HN 0.518 nan 8.280 nan 0.000 0.490 115 K N 0.410 121.120 120.400 0.518 0.000 2.477 115 K HA 0.653 4.972 4.320 -0.002 0.000 0.255 115 K C -2.086 174.687 176.600 0.287 0.000 0.952 115 K CA -0.740 55.764 56.287 0.363 0.000 0.826 115 K CB 2.199 34.798 32.500 0.165 0.000 1.331 115 K HN 0.506 nan 8.250 nan 0.000 0.437 116 F N 1.464 121.291 119.950 -0.206 0.000 2.444 116 F HA 0.719 5.245 4.527 -0.002 0.000 0.342 116 F C -1.200 174.433 175.800 -0.278 0.000 1.121 116 F CA -0.083 57.569 58.000 -0.580 0.000 0.997 116 F CB 1.752 40.008 39.000 -1.240 0.000 1.130 116 F HN 0.900 nan 8.300 nan 0.000 0.454 117 A N 4.146 126.540 122.820 -0.710 0.000 2.594 117 A HA 0.451 4.770 4.320 -0.002 0.000 0.296 117 A C -0.567 176.716 177.584 -0.501 0.000 1.061 117 A CA -0.525 51.254 52.037 -0.431 0.000 0.689 117 A CB 0.817 19.698 19.000 -0.198 0.000 1.280 117 A HN 0.816 nan 8.150 nan 0.000 0.406 118 D N 1.104 121.305 120.400 -0.333 0.000 2.837 118 D HA -0.192 4.447 4.640 -0.002 0.000 0.230 118 D C 0.291 176.380 176.300 -0.352 0.000 1.152 118 D CA 1.560 55.404 54.000 -0.261 0.000 0.736 118 D CB -0.965 39.721 40.800 -0.191 0.000 1.084 118 D HN 0.930 nan 8.370 nan 0.000 0.429 119 N N -0.461 117.913 118.700 -0.544 0.000 2.727 119 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 119 N C -0.662 174.452 175.510 -0.660 0.000 1.048 119 N CA 1.184 53.905 53.050 -0.547 0.000 0.714 119 N CB -0.270 38.163 38.487 -0.089 0.000 0.959 119 N HN 0.429 nan 8.380 nan 0.000 0.544 120 K N -0.202 119.524 120.400 -1.123 0.000 2.525 120 K HA 0.235 4.554 4.320 -0.002 0.000 0.254 120 K C -1.193 175.096 176.600 -0.519 0.000 0.934 120 K CA -0.532 55.438 56.287 -0.528 0.000 0.802 120 K CB 1.288 33.653 32.500 -0.225 0.000 1.295 120 K HN 0.063 nan 8.250 nan 0.000 0.433 121 W N 1.861 123.213 121.300 0.086 0.000 2.238 121 W HA 0.256 4.915 4.660 -0.002 0.000 0.321 121 W C 0.597 177.223 176.519 0.179 0.000 1.293 121 W CA 0.297 57.786 57.345 0.240 0.000 1.204 121 W CB 1.265 30.878 29.460 0.256 0.000 1.167 121 W HN 0.525 nan 8.180 nan 0.000 0.553 122 S N 0.809 116.798 115.700 0.481 0.000 2.550 122 S HA 0.605 5.074 4.470 -0.002 0.000 0.270 122 S C -0.988 173.712 174.600 0.165 0.000 1.145 122 S CA -1.175 57.192 58.200 0.279 0.000 0.852 122 S CB 0.839 64.097 63.200 0.096 0.000 1.119 122 S HN 0.192 nan 8.310 nan 0.000 0.465 123 V N 1.850 121.705 119.914 -0.097 0.000 2.843 123 V HA 0.372 4.491 4.120 -0.002 0.000 0.305 123 V C 1.182 177.154 176.094 -0.203 0.000 1.065 123 V CA 0.530 62.595 62.300 -0.392 0.000 1.116 123 V CB 1.175 32.641 31.823 -0.596 0.000 0.968 123 V HN 1.163 nan 8.190 nan 0.000 0.487 124 T N 1.042 115.477 114.554 -0.198 0.000 3.252 124 T HA 0.474 4.823 4.350 -0.002 0.000 0.295 124 T C 0.069 174.721 174.700 -0.080 0.000 0.897 124 T CA 0.645 62.692 62.100 -0.087 0.000 0.905 124 T CB -0.120 68.741 68.868 -0.011 0.000 1.202 124 T HN 1.278 nan 8.240 nan 0.000 0.592 125 G N 1.035 109.765 108.800 -0.118 0.000 2.320 125 G HA2 0.405 4.363 3.960 -0.002 0.000 0.297 125 G HA3 0.405 4.363 3.960 -0.002 0.000 0.297 125 G C -1.945 172.923 174.900 -0.054 0.000 1.344 125 G CA -0.967 44.093 45.100 -0.067 0.000 0.851 125 G HN 0.179 nan 8.290 nan 0.000 0.567 126 K N 0.243 120.637 120.400 -0.010 0.000 2.270 126 K HA 0.684 5.003 4.320 -0.002 0.000 0.276 126 K C 0.840 177.447 176.600 0.011 0.000 1.023 126 K CA 0.587 56.883 56.287 0.016 0.000 0.955 126 K CB 1.047 33.562 32.500 0.026 0.000 0.975 126 K HN 1.019 nan 8.250 nan 0.000 0.471 127 A N 2.692 125.522 122.820 0.017 0.000 2.425 127 A HA 0.093 4.411 4.320 -0.002 0.000 0.242 127 A C -0.295 177.423 177.584 0.224 0.000 1.077 127 A CA -0.158 51.945 52.037 0.110 0.000 0.781 127 A CB 0.137 19.217 19.000 0.134 0.000 1.020 127 A HN 0.746 nan 8.150 nan 0.000 0.494 128 E N 1.194 121.667 120.200 0.455 0.000 2.360 128 E HA 0.399 4.747 4.350 -0.002 0.000 0.269 128 E C -2.174 174.508 176.600 0.137 0.000 1.022 128 E CA -1.179 55.362 56.400 0.235 0.000 0.887 128 E CB 0.200 30.023 29.700 0.205 0.000 0.990 128 E HN 0.433 nan 8.360 nan 0.000 0.426 129 P HA 0.268 nan 4.420 nan 0.000 0.269 129 P C -1.445 175.899 177.300 0.073 0.000 1.215 129 P CA -0.163 62.979 63.100 0.069 0.000 0.780 129 P CB 1.103 32.835 31.700 0.054 0.000 0.898 130 A N 1.725 124.582 122.820 0.061 0.000 2.593 130 A HA 0.721 5.040 4.320 -0.002 0.000 0.290 130 A C -0.713 176.895 177.584 0.039 0.000 1.126 130 A CA -0.687 51.387 52.037 0.060 0.000 0.695 130 A CB 0.984 20.012 19.000 0.047 0.000 1.290 130 A HN 0.348 nan 8.150 nan 0.000 0.414 131 M N 0.708 120.323 119.600 0.025 0.000 2.197 131 M HA 0.352 4.831 4.480 -0.002 0.000 0.305 131 M C -2.047 174.252 176.300 -0.001 0.000 1.162 131 M CA -2.027 53.279 55.300 0.011 0.000 1.099 131 M CB -1.108 31.494 32.600 0.004 0.000 1.430 131 M HN 0.415 nan 8.290 nan 0.000 0.481 132 P HA 0.181 nan 4.420 nan 0.000 0.266 132 P C -0.031 177.258 177.300 -0.019 0.000 1.195 132 P CA -0.103 62.992 63.100 -0.008 0.000 0.768 132 P CB 0.114 31.807 31.700 -0.013 0.000 0.838 133 G N 2.643 111.433 108.800 -0.016 0.000 2.441 133 G HA2 0.138 4.097 3.960 -0.002 0.000 0.243 133 G HA3 0.138 4.097 3.960 -0.002 0.000 0.243 133 G C -0.072 174.813 174.900 -0.027 0.000 1.281 133 G CA -0.551 44.534 45.100 -0.026 0.000 0.854 133 G HN 0.404 nan 8.290 nan 0.000 0.560 134 R N 0.272 120.759 120.500 -0.022 0.000 2.679 134 R HA 0.327 4.666 4.340 -0.002 0.000 0.269 134 R C 0.227 176.535 176.300 0.014 0.000 1.076 134 R CA -0.334 55.764 56.100 -0.004 0.000 1.160 134 R CB 0.683 30.992 30.300 0.015 0.000 1.054 134 R HN 0.369 nan 8.270 nan 0.000 0.507 135 L N 1.754 122.988 121.223 0.018 0.000 2.343 135 L HA 0.332 4.671 4.340 -0.002 0.000 0.275 135 L C -0.667 176.280 176.870 0.128 0.000 1.056 135 L CA -0.748 54.114 54.840 0.038 0.000 0.804 135 L CB 0.750 42.793 42.059 -0.027 0.000 1.203 135 L HN 0.545 nan 8.230 nan 0.000 0.440 136 Y N 2.259 122.589 120.300 0.051 0.000 2.402 136 Y HA 0.452 5.001 4.550 -0.002 0.000 0.332 136 Y C -0.556 175.448 175.900 0.174 0.000 0.960 136 Y CA -0.762 57.404 58.100 0.109 0.000 1.228 136 Y CB 1.163 39.702 38.460 0.131 0.000 1.120 136 Y HN 0.218 nan 8.280 nan 0.000 0.491 137 V N 6.662 126.424 119.914 -0.253 0.000 2.488 137 V HA 0.035 4.154 4.120 -0.002 0.000 0.277 137 V C 0.565 176.493 176.094 -0.277 0.000 1.046 137 V CA -0.552 61.673 62.300 -0.126 0.000 0.986 137 V CB 0.303 32.078 31.823 -0.079 0.000 0.989 137 V HN 0.717 nan 8.190 nan 0.000 0.475 138 H N 7.912 126.968 119.070 -0.023 0.000 3.001 138 H HA 0.045 4.600 4.556 -0.002 0.000 0.334 138 H C -1.713 173.607 175.328 -0.013 0.000 1.034 138 H CA -1.164 54.851 56.048 -0.054 0.000 1.420 138 H CB 1.684 31.447 29.762 0.001 0.000 1.405 138 H HN 0.390 nan 8.280 nan 0.000 0.593 139 P HA -0.127 nan 4.420 nan 0.000 0.218 139 P C 0.633 178.002 177.300 0.115 0.000 1.146 139 P CA 1.222 64.268 63.100 -0.090 0.000 0.813 139 P CB 0.353 31.956 31.700 -0.162 0.000 0.778 140 D N -1.688 118.967 120.400 0.424 0.000 2.347 140 D HA 0.020 4.659 4.640 -0.002 0.000 0.213 140 D C 0.405 176.776 176.300 0.118 0.000 0.985 140 D CA 0.581 54.678 54.000 0.161 0.000 0.879 140 D CB -0.351 40.434 40.800 -0.023 0.000 0.919 140 D HN 0.087 nan 8.370 nan 0.000 0.526 141 S N 2.135 118.079 115.700 0.407 0.000 2.562 141 S HA 0.244 4.713 4.470 -0.002 0.000 0.281 141 S C -2.165 172.536 174.600 0.169 0.000 1.333 141 S CA -0.926 57.520 58.200 0.411 0.000 1.052 141 S CB 0.952 64.381 63.200 0.382 0.000 0.884 141 S HN 0.085 nan 8.310 nan 0.000 0.506 142 P HA 0.625 nan 4.420 nan 0.000 0.282 142 P C -1.184 176.157 177.300 0.069 0.000 1.249 142 P CA -0.549 62.674 63.100 0.204 0.000 0.806 142 P CB 0.981 32.754 31.700 0.122 0.000 0.984 143 A N 0.982 123.868 122.820 0.109 0.000 2.566 143 A HA 0.734 5.053 4.320 -0.002 0.000 0.292 143 A C -0.164 177.399 177.584 -0.036 0.000 1.112 143 A CA -0.509 51.361 52.037 -0.279 0.000 0.707 143 A CB 0.735 19.106 19.000 -1.049 0.000 1.302 143 A HN 0.584 nan 8.150 nan 0.000 0.409 144 T N -1.097 113.411 114.554 -0.077 0.000 2.860 144 T HA 0.435 4.783 4.350 -0.002 0.000 0.299 144 T C 1.471 176.343 174.700 0.287 0.000 1.045 144 T CA 0.276 62.453 62.100 0.128 0.000 1.071 144 T CB 0.984 69.892 68.868 0.068 0.000 0.985 144 T HN 1.542 nan 8.240 nan 0.000 0.537 145 G N 0.817 109.904 108.800 0.478 0.000 2.476 145 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.218 145 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.218 145 G C 1.780 176.827 174.900 0.246 0.000 1.164 145 G CA 0.885 46.250 45.100 0.442 0.000 0.768 145 G HN 1.128 nan 8.290 nan 0.000 0.560 146 A N 0.416 123.335 122.820 0.166 0.000 1.908 146 A HA -0.138 4.181 4.320 -0.002 0.000 0.218 146 A C 2.072 179.689 177.584 0.054 0.000 1.181 146 A CA 2.178 54.271 52.037 0.093 0.000 0.627 146 A CB -0.851 18.190 19.000 0.068 0.000 0.818 146 A HN 0.612 nan 8.150 nan 0.000 0.445 147 H N -1.998 117.027 119.070 -0.075 0.000 2.290 147 H HA -0.221 4.334 4.556 -0.001 0.000 0.298 147 H C 1.880 177.116 175.328 -0.152 0.000 1.087 147 H CA 2.407 58.337 56.048 -0.197 0.000 1.291 147 H CB -0.397 29.125 29.762 -0.400 0.000 1.369 147 H HN 0.675 nan 8.280 nan 0.000 0.492 148 W N 0.159 121.468 121.300 0.014 0.000 2.363 148 W HA -0.141 4.518 4.660 -0.002 0.000 0.296 148 W C 2.446 178.891 176.519 -0.124 0.000 1.212 148 W CA 0.803 58.100 57.345 -0.079 0.000 1.260 148 W CB -0.051 29.395 29.460 -0.023 0.000 1.131 148 W HN 0.255 nan 8.180 nan 0.000 0.530 149 M N -0.465 119.217 119.600 0.137 0.000 2.506 149 M HA -0.013 4.466 4.480 -0.002 0.000 0.260 149 M C 2.118 178.420 176.300 0.003 0.000 1.104 149 M CA 0.968 56.308 55.300 0.066 0.000 1.112 149 M CB -0.415 32.224 32.600 0.066 0.000 1.401 149 M HN -0.035 nan 8.290 nan 0.000 0.473 150 R N 1.201 121.671 120.500 -0.051 0.000 2.096 150 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 150 R C 0.782 177.033 176.300 -0.081 0.000 1.127 150 R CA 1.265 57.319 56.100 -0.076 0.000 0.968 150 R CB 0.331 30.558 30.300 -0.122 0.000 0.861 150 R HN 0.369 nan 8.270 nan 0.000 0.440 151 Q N -0.705 119.033 119.800 -0.103 0.000 2.693 151 Q HA 0.171 4.509 4.340 -0.002 0.000 0.306 151 Q C -0.871 175.092 176.000 -0.061 0.000 0.969 151 Q CA -0.810 54.944 55.803 -0.082 0.000 0.757 151 Q CB 0.683 29.366 28.738 -0.092 0.000 1.494 151 Q HN 0.067 nan 8.270 nan 0.000 0.459 152 L N 0.869 122.049 121.223 -0.073 0.000 2.543 152 L HA 0.101 4.440 4.340 -0.002 0.000 0.285 152 L C -0.065 176.805 176.870 -0.000 0.000 1.236 152 L CA -0.239 54.562 54.840 -0.065 0.000 0.871 152 L CB 0.334 42.284 42.059 -0.182 0.000 1.121 152 L HN 0.329 nan 8.230 nan 0.000 0.501 153 V N 2.887 122.837 119.914 0.059 0.000 2.368 153 V HA 0.136 4.255 4.120 -0.002 0.000 0.266 153 V C 0.395 176.585 176.094 0.159 0.000 1.045 153 V CA -0.166 62.186 62.300 0.087 0.000 0.899 153 V CB 1.135 33.010 31.823 0.088 0.000 1.006 153 V HN 0.792 nan 8.190 nan 0.000 0.470 154 S N 4.385 120.186 115.700 0.168 0.000 2.480 154 S HA 0.591 5.060 4.470 -0.002 0.000 0.286 154 S C -0.257 174.428 174.600 0.142 0.000 1.180 154 S CA -0.447 57.880 58.200 0.212 0.000 1.075 154 S CB 0.467 63.760 63.200 0.156 0.000 0.996 154 S HN 0.483 nan 8.310 nan 0.000 0.487 155 F N 3.128 123.275 119.950 0.327 0.000 2.850 155 F HA 0.343 4.869 4.527 -0.002 0.000 0.306 155 F C 1.862 177.707 175.800 0.075 0.000 1.162 155 F CA -0.433 57.719 58.000 0.252 0.000 1.327 155 F CB 0.157 39.311 39.000 0.256 0.000 0.953 155 F HN 0.689 nan 8.300 nan 0.000 0.507 156 Q N 0.678 120.595 119.800 0.196 0.000 2.181 156 Q HA -0.181 4.158 4.340 -0.002 0.000 0.205 156 Q C 1.633 177.651 176.000 0.030 0.000 0.980 156 Q CA 1.367 57.243 55.803 0.122 0.000 0.862 156 Q CB 0.226 29.041 28.738 0.130 0.000 0.905 156 Q HN 0.120 nan 8.270 nan 0.000 0.429 157 K N 0.449 120.847 120.400 -0.003 0.000 2.459 157 K HA 0.070 4.389 4.320 -0.002 0.000 0.193 157 K C 0.580 177.050 176.600 -0.217 0.000 1.030 157 K CA -0.002 56.263 56.287 -0.037 0.000 1.026 157 K CB -0.296 32.249 32.500 0.077 0.000 0.809 157 K HN 0.323 nan 8.250 nan 0.000 0.504 158 L N 2.006 122.936 121.223 -0.488 0.000 2.499 158 L HA -0.031 4.308 4.340 -0.002 0.000 0.273 158 L C -0.407 176.247 176.870 -0.360 0.000 1.195 158 L CA 0.488 54.878 54.840 -0.750 0.000 0.882 158 L CB 0.341 41.951 42.059 -0.748 0.000 1.133 158 L HN -0.036 nan 8.230 nan 0.000 0.483 159 K N 5.695 125.901 120.400 -0.325 0.000 2.316 159 K HA 0.573 4.892 4.320 -0.002 0.000 0.251 159 K C -1.328 175.129 176.600 -0.238 0.000 0.934 159 K CA -0.670 55.395 56.287 -0.369 0.000 0.802 159 K CB 2.065 34.111 32.500 -0.757 0.000 1.171 159 K HN 0.531 nan 8.250 nan 0.000 0.426 160 L N 1.442 122.555 121.223 -0.182 0.000 2.307 160 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 160 L C 0.142 176.977 176.870 -0.059 0.000 1.023 160 L CA -0.637 54.146 54.840 -0.095 0.000 0.810 160 L CB 1.772 43.780 42.059 -0.085 0.000 1.231 160 L HN 0.601 nan 8.230 nan 0.000 0.423 161 T N -0.014 114.539 114.554 -0.003 0.000 2.916 161 T HA 0.293 4.642 4.350 -0.002 0.000 0.292 161 T C 0.394 175.107 174.700 0.023 0.000 1.055 161 T CA -0.675 61.449 62.100 0.040 0.000 1.009 161 T CB 1.297 70.242 68.868 0.129 0.000 1.118 161 T HN 0.746 nan 8.240 nan 0.000 0.497 162 N N 2.126 120.860 118.700 0.056 0.000 2.236 162 N HA 0.065 4.804 4.740 -0.002 0.000 0.196 162 N C -0.012 175.591 175.510 0.155 0.000 1.114 162 N CA -0.237 52.866 53.050 0.089 0.000 0.859 162 N CB -0.263 38.287 38.487 0.105 0.000 0.982 162 N HN 0.406 nan 8.380 nan 0.000 0.493 163 N N 1.197 119.969 118.700 0.119 0.000 2.415 163 N HA 0.032 4.771 4.740 -0.002 0.000 0.246 163 N C 0.422 176.011 175.510 0.131 0.000 1.078 163 N CA -0.073 53.060 53.050 0.139 0.000 0.942 163 N CB 0.019 38.565 38.487 0.098 0.000 1.140 163 N HN 0.168 nan 8.380 nan 0.000 0.501 164 H N 3.014 122.088 119.070 0.007 0.000 2.545 164 H HA -0.012 4.543 4.556 -0.002 0.000 0.282 164 H C 0.571 175.891 175.328 -0.014 0.000 1.020 164 H CA 0.771 56.818 56.048 -0.002 0.000 1.243 164 H CB 0.784 30.546 29.762 -0.001 0.000 1.377 164 H HN 0.495 nan 8.280 nan 0.000 0.581 165 L N 1.059 122.337 121.223 0.092 0.000 2.818 165 L HA 0.089 4.427 4.340 -0.002 0.000 0.243 165 L C 0.134 176.976 176.870 -0.047 0.000 1.185 165 L CA -0.392 54.456 54.840 0.014 0.000 0.988 165 L CB 0.124 42.185 42.059 0.004 0.000 1.292 165 L HN 0.041 nan 8.230 nan 0.000 0.519 166 D N 1.877 122.256 120.400 -0.035 0.000 2.531 166 D HA -0.035 4.604 4.640 -0.002 0.000 0.239 166 D C -1.549 174.635 176.300 -0.193 0.000 1.144 166 D CA -0.597 53.350 54.000 -0.088 0.000 0.869 166 D CB 1.048 41.855 40.800 0.012 0.000 1.160 166 D HN 0.010 nan 8.370 nan 0.000 0.484 167 P HA 0.167 nan 4.420 nan 0.000 0.275 167 P C -0.009 177.013 177.300 -0.464 0.000 1.310 167 P CA -0.028 62.801 63.100 -0.452 0.000 0.904 167 P CB 0.246 31.589 31.700 -0.596 0.000 1.381 168 F N -0.059 119.774 119.950 -0.196 0.000 2.695 168 F HA 0.432 4.958 4.527 -0.002 0.000 0.303 168 F C 1.792 177.332 175.800 -0.432 0.000 1.091 168 F CA 0.102 57.882 58.000 -0.367 0.000 1.300 168 F CB -0.661 37.977 39.000 -0.603 0.000 1.071 168 F HN 0.040 nan 8.300 nan 0.000 0.578 169 G N 0.113 108.847 108.800 -0.110 0.000 2.148 169 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 169 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 169 G C 0.188 175.132 174.900 0.074 0.000 0.981 169 G CA 0.079 45.165 45.100 -0.024 0.000 0.670 169 G HN 0.503 nan 8.290 nan 0.000 0.528 170 H N -0.918 118.228 119.070 0.126 0.000 2.603 170 H HA 0.519 5.074 4.556 -0.002 0.000 0.370 170 H C 0.984 176.335 175.328 0.039 0.000 1.225 170 H CA -0.594 55.510 56.048 0.095 0.000 1.410 170 H CB 0.956 30.774 29.762 0.095 0.000 1.495 170 H HN 0.190 nan 8.280 nan 0.000 0.602 171 I N 2.463 123.124 120.570 0.151 0.000 2.396 171 I HA 0.024 4.193 4.170 -0.002 0.000 0.289 171 I C -0.112 175.985 176.117 -0.034 0.000 1.056 171 I CA 0.170 61.489 61.300 0.031 0.000 1.365 171 I CB 0.345 38.342 38.000 -0.005 0.000 1.407 171 I HN 0.247 nan 8.210 nan 0.000 0.509 172 I N 7.841 128.359 120.570 -0.086 0.000 2.325 172 I HA 0.301 4.469 4.170 -0.002 0.000 0.291 172 I C -0.115 175.860 176.117 -0.237 0.000 1.019 172 I CA -0.104 61.102 61.300 -0.156 0.000 1.302 172 I CB 0.530 38.394 38.000 -0.227 0.000 1.401 172 I HN 0.364 nan 8.210 nan 0.000 0.485 173 L N 6.114 127.206 121.223 -0.218 0.000 2.301 173 L HA 0.563 4.902 4.340 -0.002 0.000 0.264 173 L C -0.422 176.416 176.870 -0.053 0.000 1.016 173 L CA -1.054 53.623 54.840 -0.271 0.000 0.821 173 L CB 1.667 43.483 42.059 -0.406 0.000 1.346 173 L HN 0.491 nan 8.230 nan 0.000 0.429 174 N N 0.407 119.152 118.700 0.075 0.000 2.400 174 N HA 0.223 4.962 4.740 -0.002 0.000 0.288 174 N C -0.575 175.086 175.510 0.251 0.000 1.024 174 N CA -0.244 52.855 53.050 0.082 0.000 0.894 174 N CB 2.024 40.351 38.487 -0.267 0.000 1.173 174 N HN 0.500 nan 8.380 nan 0.000 0.487 175 S N 1.783 117.642 115.700 0.264 0.000 2.573 175 S HA 0.065 4.534 4.470 -0.002 0.000 0.277 175 S C 1.009 175.883 174.600 0.456 0.000 1.346 175 S CA -0.004 58.386 58.200 0.316 0.000 1.034 175 S CB 0.045 63.390 63.200 0.241 0.000 0.879 175 S HN 0.549 nan 8.310 nan 0.000 0.528 176 M N 1.556 121.390 119.600 0.390 0.000 2.908 176 M HA -0.174 4.304 4.480 -0.002 0.000 0.191 176 M C -0.266 176.197 176.300 0.270 0.000 0.619 176 M CA 1.246 56.763 55.300 0.362 0.000 0.709 176 M CB -3.141 29.679 32.600 0.367 0.000 2.554 176 M HN 0.775 nan 8.290 nan 0.000 0.356 177 H N -0.303 118.846 119.070 0.133 0.000 2.573 177 H HA 0.585 5.140 4.556 -0.002 0.000 0.351 177 H C 0.180 175.309 175.328 -0.332 0.000 1.163 177 H CA -0.933 55.088 56.048 -0.045 0.000 1.205 177 H CB 2.230 31.897 29.762 -0.158 0.000 1.605 177 H HN 0.084 nan 8.280 nan 0.000 0.525 178 K N 1.921 122.093 120.400 -0.379 0.000 2.156 178 K HA 0.313 4.631 4.320 -0.002 0.000 0.271 178 K C -1.596 174.546 176.600 -0.764 0.000 0.995 178 K CA -0.360 55.620 56.287 -0.512 0.000 0.890 178 K CB 0.728 32.982 32.500 -0.411 0.000 1.073 178 K HN 0.419 nan 8.250 nan 0.000 0.454 179 Y N 0.982 120.967 120.300 -0.525 0.000 2.581 179 Y HA 0.262 4.811 4.550 -0.002 0.000 0.345 179 Y C -0.731 174.833 175.900 -0.559 0.000 1.036 179 Y CA -0.865 56.895 58.100 -0.567 0.000 1.042 179 Y CB 2.288 40.296 38.460 -0.753 0.000 1.289 179 Y HN 0.489 nan 8.280 nan 0.000 0.471 180 Q N 3.443 123.161 119.800 -0.138 0.000 2.320 180 Q HA 0.515 4.854 4.340 -0.002 0.000 0.268 180 Q C -3.062 172.900 176.000 -0.064 0.000 1.023 180 Q CA -2.504 53.236 55.803 -0.104 0.000 0.744 180 Q CB 1.933 30.622 28.738 -0.082 0.000 1.246 180 Q HN 0.168 nan 8.270 nan 0.000 0.462 181 P HA 0.282 nan 4.420 nan 0.000 0.271 181 P C -1.208 175.980 177.300 -0.187 0.000 1.216 181 P CA -0.193 62.837 63.100 -0.118 0.000 0.776 181 P CB 0.787 32.396 31.700 -0.151 0.000 0.881 182 R N 1.629 121.967 120.500 -0.269 0.000 2.673 182 R HA 0.645 4.984 4.340 -0.002 0.000 0.281 182 R C -1.077 174.918 176.300 -0.508 0.000 0.991 182 R CA -1.033 54.864 56.100 -0.337 0.000 0.896 182 R CB 1.533 31.645 30.300 -0.313 0.000 1.201 182 R HN 0.317 nan 8.270 nan 0.000 0.457 183 L N 2.563 123.511 121.223 -0.458 0.000 2.295 183 L HA 0.438 4.777 4.340 -0.002 0.000 0.285 183 L C -0.901 175.688 176.870 -0.469 0.000 1.035 183 L CA -0.019 54.579 54.840 -0.405 0.000 0.806 183 L CB 0.812 42.795 42.059 -0.127 0.000 1.214 183 L HN 0.576 nan 8.230 nan 0.000 0.426 184 H N 5.899 124.958 119.070 -0.017 0.000 2.524 184 H HA 0.526 5.081 4.556 -0.002 0.000 0.353 184 H C -0.946 174.411 175.328 0.049 0.000 1.136 184 H CA -0.583 55.505 56.048 0.068 0.000 1.193 184 H CB 2.136 31.888 29.762 -0.017 0.000 1.558 184 H HN 0.530 nan 8.280 nan 0.000 0.515 185 I N 2.723 123.434 120.570 0.236 0.000 2.439 185 I HA 0.193 4.362 4.170 -0.002 0.000 0.285 185 I C -0.486 175.776 176.117 0.241 0.000 1.021 185 I CA -0.817 60.566 61.300 0.137 0.000 1.091 185 I CB 1.960 39.988 38.000 0.046 0.000 1.242 185 I HN 0.129 nan 8.210 nan 0.000 0.439 186 V N 6.578 126.621 119.914 0.214 0.000 2.409 186 V HA 0.373 4.492 4.120 -0.002 0.000 0.291 186 V C 0.285 176.522 176.094 0.238 0.000 1.020 186 V CA -0.788 61.644 62.300 0.221 0.000 0.848 186 V CB 1.685 33.575 31.823 0.112 0.000 0.990 186 V HN 0.658 nan 8.190 nan 0.000 0.430 187 K N 2.345 122.865 120.400 0.198 0.000 2.318 187 K HA 0.805 5.124 4.320 -0.002 0.000 0.243 187 K C 0.003 176.570 176.600 -0.055 0.000 1.047 187 K CA -0.051 56.247 56.287 0.019 0.000 0.937 187 K CB 1.268 33.795 32.500 0.046 0.000 1.225 187 K HN 0.848 nan 8.250 nan 0.000 0.506 188 A N 0.780 123.506 122.820 -0.156 0.000 2.437 188 A HA 0.428 4.747 4.320 -0.002 0.000 0.288 188 A C -1.325 176.218 177.584 -0.069 0.000 1.201 188 A CA -0.792 51.191 52.037 -0.090 0.000 0.795 188 A CB 0.765 19.702 19.000 -0.104 0.000 1.359 188 A HN 0.745 nan 8.150 nan 0.000 0.435 200 A N 1.408 124.300 122.820 0.120 0.000 2.393 200 A HA 0.906 5.225 4.320 -0.002 0.000 0.306 200 A C -1.133 176.571 177.584 0.200 0.000 1.050 200 A CA -0.982 51.092 52.037 0.063 0.000 0.724 200 A CB 1.145 20.157 19.000 0.019 0.000 1.248 200 A HN 1.049 nan 8.150 nan 0.000 0.424 201 F N -0.707 119.258 119.950 0.026 0.000 2.711 201 F HA 0.795 5.320 4.527 -0.002 0.000 0.313 201 F C -0.943 174.884 175.800 0.046 0.000 1.141 201 F CA -1.301 56.730 58.000 0.050 0.000 0.941 201 F CB 0.573 39.603 39.000 0.050 0.000 1.349 201 F HN 0.545 nan 8.300 nan 0.000 0.464 202 C N 0.320 119.776 119.300 0.259 0.000 2.614 202 C HA 0.893 5.352 4.460 -0.002 0.000 0.320 202 C C -0.591 174.521 174.990 0.203 0.000 1.200 202 C CA -0.361 58.703 59.018 0.076 0.000 1.700 202 C CB 2.025 29.784 27.740 0.031 0.000 2.275 202 C HN 0.905 nan 8.230 nan 0.000 0.492 203 T N 1.410 115.929 114.554 -0.058 0.000 2.893 203 T HA 0.504 4.853 4.350 -0.002 0.000 0.293 203 T C -1.146 173.275 174.700 -0.465 0.000 1.027 203 T CA -0.346 61.695 62.100 -0.098 0.000 0.988 203 T CB 0.816 69.698 68.868 0.022 0.000 1.043 203 T HN 0.675 nan 8.240 nan 0.000 0.461 204 H N 1.153 120.028 119.070 -0.326 0.000 2.609 204 H HA 0.535 5.090 4.556 -0.002 0.000 0.344 204 H C -1.146 173.846 175.328 -0.560 0.000 1.040 204 H CA -0.571 55.208 56.048 -0.449 0.000 1.216 204 H CB 1.901 31.398 29.762 -0.441 0.000 1.529 204 H HN 0.255 nan 8.280 nan 0.000 0.519 205 V N 4.864 124.450 119.914 -0.547 0.000 2.407 205 V HA 0.210 4.328 4.120 -0.002 0.000 0.291 205 V C -0.657 175.102 176.094 -0.559 0.000 1.018 205 V CA -0.703 61.334 62.300 -0.438 0.000 0.842 205 V CB 0.748 32.412 31.823 -0.264 0.000 0.996 205 V HN 0.492 nan 8.190 nan 0.000 0.426 206 F N 6.152 126.037 119.950 -0.109 0.000 2.334 206 F HA 0.438 4.964 4.527 -0.001 0.000 0.367 206 F C -1.561 174.121 175.800 -0.197 0.000 1.115 206 F CA -2.474 55.426 58.000 -0.166 0.000 1.116 206 F CB 1.389 40.238 39.000 -0.251 0.000 1.230 206 F HN 0.342 nan 8.300 nan 0.000 0.484 207 P HA -0.171 nan 4.420 nan 0.000 0.221 207 P C 1.327 178.451 177.300 -0.294 0.000 1.150 207 P CA 1.015 64.046 63.100 -0.114 0.000 0.800 207 P CB 0.109 31.770 31.700 -0.065 0.000 0.787 208 E N 0.058 120.068 120.200 -0.317 0.000 2.515 208 E HA -0.111 4.238 4.350 -0.002 0.000 0.201 208 E C 0.745 177.160 176.600 -0.309 0.000 1.071 208 E CA 1.398 57.477 56.400 -0.536 0.000 0.880 208 E CB -1.234 28.354 29.700 -0.187 0.000 0.828 208 E HN 0.310 nan 8.360 nan 0.000 0.540 209 T N -2.569 111.811 114.554 -0.289 0.000 3.054 209 T HA 0.545 4.894 4.350 -0.002 0.000 0.255 209 T C 0.822 175.581 174.700 0.099 0.000 1.035 209 T CA -0.008 61.901 62.100 -0.317 0.000 0.941 209 T CB 0.313 68.769 68.868 -0.686 0.000 1.026 209 T HN 0.288 nan 8.240 nan 0.000 0.533 210 A N 1.766 124.613 122.820 0.046 0.000 2.406 210 A HA 0.633 4.952 4.320 -0.002 0.000 0.243 210 A C -0.139 177.604 177.584 0.264 0.000 1.082 210 A CA -0.487 51.592 52.037 0.071 0.000 0.786 210 A CB -0.226 18.771 19.000 -0.006 0.000 1.029 210 A HN 0.901 nan 8.150 nan 0.000 0.495 211 F N -1.602 118.398 119.950 0.084 0.000 2.741 211 F HA 0.684 5.210 4.527 -0.002 0.000 0.311 211 F C -1.320 174.462 175.800 -0.031 0.000 1.149 211 F CA -1.415 56.622 58.000 0.061 0.000 0.930 211 F CB 0.826 39.908 39.000 0.136 0.000 1.312 211 F HN 0.389 nan 8.300 nan 0.000 0.450 212 I N 2.544 123.171 120.570 0.096 0.000 2.336 212 I HA 0.613 4.782 4.170 -0.002 0.000 0.292 212 I C 0.188 176.501 176.117 0.326 0.000 0.991 212 I CA -1.049 60.194 61.300 -0.096 0.000 1.227 212 I CB 1.641 39.190 38.000 -0.752 0.000 1.366 212 I HN 0.930 nan 8.210 nan 0.000 0.466 213 A N 7.004 130.077 122.820 0.422 0.000 2.409 213 A HA 0.596 4.915 4.320 -0.002 0.000 0.262 213 A C -0.196 177.564 177.584 0.293 0.000 1.113 213 A CA -0.273 52.030 52.037 0.444 0.000 0.790 213 A CB 0.388 19.663 19.000 0.458 0.000 1.046 213 A HN 0.632 nan 8.150 nan 0.000 0.496 214 V N -0.130 119.920 119.914 0.227 0.000 3.130 214 V HA 0.684 4.803 4.120 -0.002 0.000 0.310 214 V C 0.412 176.558 176.094 0.086 0.000 1.158 214 V CA -0.025 62.392 62.300 0.195 0.000 1.029 214 V CB 1.251 33.215 31.823 0.236 0.000 1.057 214 V HN 0.703 nan 8.190 nan 0.000 0.436 215 T N 1.144 115.744 114.554 0.077 0.000 3.051 215 T HA 0.316 4.665 4.350 -0.002 0.000 0.255 215 T C 0.558 175.225 174.700 -0.054 0.000 1.085 215 T CA 1.114 63.226 62.100 0.020 0.000 1.109 215 T CB -0.237 68.667 68.868 0.061 0.000 0.921 215 T HN 1.372 nan 8.240 nan 0.000 0.488 216 S N -0.245 115.425 115.700 -0.050 0.000 2.547 216 S HA 0.579 5.048 4.470 -0.002 0.000 0.270 216 S C -1.476 173.088 174.600 -0.061 0.000 1.150 216 S CA -1.044 57.075 58.200 -0.136 0.000 0.850 216 S CB 0.596 63.759 63.200 -0.062 0.000 1.118 216 S HN 0.072 nan 8.310 nan 0.000 0.461 217 Y N 2.366 122.669 120.300 0.004 0.000 2.610 217 Y HA 0.204 4.753 4.550 -0.002 0.000 0.332 217 Y C 1.886 177.743 175.900 -0.073 0.000 1.201 217 Y CA -0.059 58.032 58.100 -0.015 0.000 1.465 217 Y CB 0.370 38.809 38.460 -0.035 0.000 1.283 217 Y HN 0.680 nan 8.280 nan 0.000 0.563 218 Q N 1.063 120.860 119.800 -0.005 0.000 2.263 218 Q HA -0.008 4.331 4.340 -0.002 0.000 0.196 218 Q C 0.296 175.921 176.000 -0.625 0.000 0.965 218 Q CA 0.416 55.972 55.803 -0.411 0.000 0.851 218 Q CB -0.161 28.074 28.738 -0.837 0.000 0.948 218 Q HN 0.546 nan 8.270 nan 0.000 0.516 219 N N 1.834 120.098 118.700 -0.728 0.000 2.401 219 N HA -0.062 4.677 4.740 -0.002 0.000 0.255 219 N C 0.661 176.127 175.510 -0.073 0.000 1.110 219 N CA 0.290 53.134 53.050 -0.344 0.000 0.949 219 N CB 0.408 38.792 38.487 -0.172 0.000 1.110 219 N HN 0.254 nan 8.380 nan 0.000 0.490 220 H N 3.956 122.996 119.070 -0.049 0.000 2.489 220 H HA -0.038 4.517 4.556 -0.002 0.000 0.293 220 H C 0.651 175.940 175.328 -0.066 0.000 1.066 220 H CA 1.326 57.348 56.048 -0.043 0.000 1.305 220 H CB 0.683 30.439 29.762 -0.011 0.000 1.386 220 H HN 0.551 nan 8.280 nan 0.000 0.551 221 K N -0.115 120.243 120.400 -0.069 0.000 2.211 221 K HA -0.065 4.254 4.320 -0.002 0.000 0.203 221 K C 2.061 178.530 176.600 -0.218 0.000 1.050 221 K CA 0.530 56.741 56.287 -0.126 0.000 0.945 221 K CB 0.393 32.876 32.500 -0.029 0.000 0.732 221 K HN 0.221 nan 8.250 nan 0.000 0.451 222 I N 1.247 121.696 120.570 -0.201 0.000 2.193 222 I HA -0.199 3.969 4.170 -0.002 0.000 0.240 222 I C 2.097 177.953 176.117 -0.435 0.000 1.084 222 I CA 1.537 62.703 61.300 -0.225 0.000 1.365 222 I CB -1.458 36.453 38.000 -0.148 0.000 1.064 222 I HN 0.145 nan 8.210 nan 0.000 0.410 223 T N 0.536 114.731 114.554 -0.599 0.000 2.653 223 T HA -0.289 4.060 4.350 -0.002 0.000 0.268 223 T C 1.882 176.322 174.700 -0.432 0.000 1.035 223 T CA 1.815 63.551 62.100 -0.607 0.000 1.154 223 T CB -0.272 68.336 68.868 -0.433 0.000 0.862 223 T HN 0.179 nan 8.240 nan 0.000 0.441 224 Q N 0.123 119.642 119.800 -0.468 0.000 2.079 224 Q HA 0.024 4.363 4.340 -0.002 0.000 0.200 224 Q C 2.128 177.989 176.000 -0.230 0.000 0.974 224 Q CA 0.954 56.568 55.803 -0.315 0.000 0.840 224 Q CB -0.674 27.892 28.738 -0.287 0.000 0.898 224 Q HN 0.292 nan 8.270 nan 0.000 0.430 225 L N 0.626 121.678 121.223 -0.285 0.000 1.989 225 L HA -0.223 4.116 4.340 -0.002 0.000 0.211 225 L C 1.995 178.815 176.870 -0.083 0.000 1.071 225 L CA 1.862 56.498 54.840 -0.340 0.000 0.749 225 L CB -0.978 40.596 42.059 -0.809 0.000 0.890 225 L HN 0.177 nan 8.230 nan 0.000 0.431 226 K N -0.330 120.083 120.400 0.022 0.000 2.020 226 K HA -0.166 4.153 4.320 -0.002 0.000 0.212 226 K C 2.182 178.687 176.600 -0.159 0.000 1.050 226 K CA 1.611 57.893 56.287 -0.007 0.000 0.929 226 K CB -0.727 31.708 32.500 -0.109 0.000 0.714 226 K HN 0.329 nan 8.250 nan 0.000 0.443 227 I N 1.281 121.779 120.570 -0.121 0.000 2.226 227 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 227 I C 2.179 178.258 176.117 -0.063 0.000 1.100 227 I CA 1.390 62.652 61.300 -0.062 0.000 1.374 227 I CB -0.268 37.717 38.000 -0.025 0.000 1.057 227 I HN 0.241 nan 8.210 nan 0.000 0.413 228 E N 0.394 120.551 120.200 -0.072 0.000 2.204 228 E HA -0.140 4.208 4.350 -0.002 0.000 0.194 228 E C 1.550 178.127 176.600 -0.038 0.000 0.989 228 E CA 0.857 57.225 56.400 -0.052 0.000 0.824 228 E CB 0.042 29.703 29.700 -0.064 0.000 0.756 228 E HN 0.517 nan 8.360 nan 0.000 0.477 229 N N 0.089 118.766 118.700 -0.038 0.000 2.332 229 N HA -0.031 4.707 4.740 -0.002 0.000 0.190 229 N C 0.104 175.577 175.510 -0.062 0.000 1.117 229 N CA 0.029 53.117 53.050 0.064 0.000 0.883 229 N CB 0.363 39.036 38.487 0.309 0.000 1.089 229 N HN -0.010 nan 8.380 nan 0.000 0.480 230 N N 2.651 121.016 118.700 -0.558 0.000 2.406 230 N HA 0.176 4.915 4.740 -0.002 0.000 0.251 230 N C -1.848 173.488 175.510 -0.290 0.000 1.069 230 N CA -1.836 50.735 53.050 -0.799 0.000 0.947 230 N CB 1.698 39.359 38.487 -1.376 0.000 1.111 230 N HN -0.114 nan 8.380 nan 0.000 0.497 231 P HA -0.127 nan 4.420 nan 0.000 0.216 231 P C 0.834 177.994 177.300 -0.234 0.000 1.154 231 P CA 1.350 64.299 63.100 -0.251 0.000 0.865 231 P CB -0.007 31.462 31.700 -0.384 0.000 0.789 232 F N -0.743 119.170 119.950 -0.061 0.000 2.408 232 F HA -0.012 4.514 4.527 -0.001 0.000 0.300 232 F C 2.148 177.941 175.800 -0.012 0.000 1.090 232 F CA 0.913 58.892 58.000 -0.036 0.000 1.427 232 F CB -1.151 37.833 39.000 -0.026 0.000 1.070 232 F HN -0.084 nan 8.300 nan 0.000 0.549 233 A N -0.827 122.067 122.820 0.123 0.000 2.387 233 A HA 0.073 4.392 4.320 -0.002 0.000 0.234 233 A C 2.191 179.845 177.584 0.116 0.000 1.253 233 A CA -0.104 52.046 52.037 0.188 0.000 0.894 233 A CB -0.367 18.712 19.000 0.131 0.000 0.963 233 A HN 0.048 nan 8.150 nan 0.000 0.508 234 K N 0.784 121.191 120.400 0.012 0.000 2.127 234 K HA -0.190 4.129 4.320 -0.002 0.000 0.208 234 K C 1.833 178.404 176.600 -0.049 0.000 1.047 234 K CA 1.783 58.054 56.287 -0.026 0.000 0.927 234 K CB -0.695 31.771 32.500 -0.056 0.000 0.716 234 K HN 0.441 nan 8.250 nan 0.000 0.450 235 G N -0.292 108.430 108.800 -0.131 0.000 2.501 235 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.220 235 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.220 235 G C 1.065 175.759 174.900 -0.343 0.000 1.114 235 G CA 0.414 45.349 45.100 -0.275 0.000 0.757 235 G HN 0.280 nan 8.290 nan 0.000 0.559 236 F N 0.389 120.338 119.950 -0.003 0.000 2.727 236 F HA 0.368 4.894 4.527 -0.002 0.000 0.302 236 F C 1.631 177.428 175.800 -0.004 0.000 1.097 236 F CA -0.512 57.489 58.000 0.002 0.000 1.330 236 F CB 0.234 39.239 39.000 0.008 0.000 1.084 236 F HN -0.133 nan 8.300 nan 0.000 0.578 237 R N 0.360 120.926 120.500 0.111 0.000 2.641 237 R HA 0.320 4.659 4.340 -0.002 0.000 0.269 237 R C 1.099 177.425 176.300 0.044 0.000 1.074 237 R CA 0.078 56.215 56.100 0.061 0.000 1.133 237 R CB 0.130 30.442 30.300 0.021 0.000 1.029 237 R HN 0.238 nan 8.270 nan 0.000 0.488 238 G N 0.000 108.822 108.800 0.036 0.000 5.446 238 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 238 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 238 G CA 0.000 45.117 45.100 0.028 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925