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 3d8k_1_B DATA FIRST_RESID 77 DATA SEQUENCE SLRHLYIEEG RTVCASATSR NRRPTSESXX SDDVVVVEGX LRGRPETRVH DATA SEQUENCE AXFDGFQGRH SAXWLAQNVX NYLNDLRDVN EEEITRQFER XDGDLRAANL DATA SEQUENCE PGGSSALIIF VRYEKKPTEA RVVGRQIVPE GXXEFTSVAE ALGGPLXPVV DATA SEQUENCE AXNFRRDPRA AKGIYTIHVA SLGNSRCVLK SGRTAIHLST PHTASSHKER DATA SEQUENCE HRVQAAGGVF TTVNGELLLG GVVPXTRAFG SFDFKKGGQG KLQQDLVSAV DATA SEQUENCE PDVTTFFAYP GDDIVAGTAG AFAHXXXHAA IAAAIALYPV SPETVLDAAK DATA SEQUENCE AXVVNAKRRK VTKNISTFVR HLPESRTRSQ KXLEGTSGEN GEEDFSIDRT DATA SEQUENCE NELTQA 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 77 S HA 0.000 nan 4.470 nan 0.000 0.327 77 S C 0.000 174.581 174.600 -0.031 0.000 1.055 77 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 77 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 78 L N 1.673 122.876 121.223 -0.033 0.000 2.395 78 L HA 0.511 4.850 4.340 -0.002 0.000 0.269 78 L C 0.752 177.572 176.870 -0.083 0.000 1.133 78 L CA -0.343 54.473 54.840 -0.040 0.000 0.812 78 L CB 0.825 42.872 42.059 -0.021 0.000 1.125 78 L HN 0.825 nan 8.230 nan 0.000 0.452 79 R N 1.252 121.670 120.500 -0.137 0.000 2.197 79 R HA 0.268 4.606 4.340 -0.002 0.000 0.188 79 R C -0.296 175.751 176.300 -0.422 0.000 1.015 79 R CA -0.317 55.588 56.100 -0.324 0.000 1.132 79 R CB 0.418 30.451 30.300 -0.444 0.000 1.134 79 R HN 0.566 nan 8.270 nan 0.000 0.560 80 H N 0.242 119.327 119.070 0.025 0.000 2.747 80 H HA 0.524 5.079 4.556 -0.002 0.000 0.371 80 H C -0.955 174.401 175.328 0.047 0.000 1.161 80 H CA -0.869 55.200 56.048 0.036 0.000 1.167 80 H CB 2.117 31.900 29.762 0.035 0.000 1.732 80 H HN 0.017 nan 8.280 nan 0.000 0.544 81 L N -0.218 121.126 121.223 0.202 0.000 2.549 81 L HA 0.487 4.826 4.340 -0.002 0.000 0.259 81 L C -1.931 175.052 176.870 0.188 0.000 0.934 81 L CA -1.044 53.883 54.840 0.146 0.000 0.865 81 L CB 2.017 44.123 42.059 0.079 0.000 1.352 81 L HN 0.366 nan 8.230 nan 0.000 0.410 82 Y N 3.478 123.802 120.300 0.039 0.000 2.446 82 Y HA 0.818 5.367 4.550 -0.002 0.000 0.338 82 Y C -0.740 175.174 175.900 0.024 0.000 1.055 82 Y CA -1.669 56.446 58.100 0.026 0.000 1.101 82 Y CB 1.875 40.345 38.460 0.016 0.000 1.221 82 Y HN 0.627 nan 8.280 nan 0.000 0.460 83 I N 3.830 123.664 120.570 -1.226 0.000 2.310 83 I HA 0.304 4.472 4.170 -0.002 0.000 0.287 83 I C 0.268 175.852 176.117 -0.890 0.000 1.073 83 I CA -0.087 60.736 61.300 -0.796 0.000 1.216 83 I CB 0.833 38.582 38.000 -0.419 0.000 1.415 83 I HN 0.587 nan 8.210 nan 0.000 0.480 84 E N 3.651 123.566 120.200 -0.475 0.000 2.321 84 E HA -0.044 4.305 4.350 -0.002 0.000 0.189 84 E C 0.824 177.362 176.600 -0.103 0.000 1.125 84 E CA 0.104 56.388 56.400 -0.194 0.000 1.005 84 E CB 0.110 29.786 29.700 -0.040 0.000 1.140 84 E HN 0.638 nan 8.360 nan 0.000 0.457 85 E N -0.058 120.068 120.200 -0.124 0.000 2.118 85 E HA -0.187 4.161 4.350 -0.002 0.000 0.195 85 E C 2.118 178.703 176.600 -0.024 0.000 0.992 85 E CA 1.241 57.608 56.400 -0.056 0.000 0.804 85 E CB -0.169 29.501 29.700 -0.050 0.000 0.741 85 E HN 0.381 nan 8.360 nan 0.000 0.458 86 G N 1.610 110.402 108.800 -0.013 0.000 2.446 86 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.217 86 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.217 86 G C 1.438 176.340 174.900 0.003 0.000 1.168 86 G CA 0.755 45.858 45.100 0.006 0.000 0.771 86 G HN 0.092 nan 8.290 nan 0.000 0.551 87 R N 0.310 120.814 120.500 0.008 0.000 2.127 87 R HA -0.066 4.272 4.340 -0.002 0.000 0.238 87 R C 2.396 178.685 176.300 -0.018 0.000 1.134 87 R CA 1.631 57.732 56.100 0.002 0.000 0.975 87 R CB -1.772 28.537 30.300 0.016 0.000 0.865 87 R HN 0.419 nan 8.270 nan 0.000 0.447 88 T N 0.623 115.162 114.554 -0.024 0.000 2.937 88 T HA 0.018 4.367 4.350 -0.002 0.000 0.260 88 T C 2.002 176.668 174.700 -0.056 0.000 1.051 88 T CA 0.842 62.914 62.100 -0.048 0.000 1.141 88 T CB -0.045 68.803 68.868 -0.034 0.000 0.879 88 T HN 0.006 nan 8.240 nan 0.000 0.459 89 V N 1.004 120.902 119.914 -0.026 0.000 2.332 89 V HA -0.174 3.945 4.120 -0.002 0.000 0.248 89 V C 2.963 179.042 176.094 -0.024 0.000 1.055 89 V CA 1.792 64.083 62.300 -0.016 0.000 1.038 89 V CB -0.998 30.826 31.823 0.001 0.000 0.651 89 V HN 0.637 nan 8.190 nan 0.000 0.450 90 C N 0.050 119.337 119.300 -0.023 0.000 2.453 90 C HA -0.045 4.414 4.460 -0.002 0.000 0.277 90 C C 3.137 178.104 174.990 -0.038 0.000 1.262 90 C CA 0.768 59.772 59.018 -0.022 0.000 1.718 90 C CB -1.265 26.467 27.740 -0.014 0.000 2.031 90 C HN 0.636 nan 8.230 nan 0.000 0.480 91 A N 0.261 123.049 122.820 -0.054 0.000 1.873 91 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 91 A C 2.268 179.791 177.584 -0.101 0.000 1.193 91 A CA 2.506 54.498 52.037 -0.075 0.000 0.629 91 A CB -1.061 17.885 19.000 -0.089 0.000 0.826 91 A HN 0.550 nan 8.150 nan 0.000 0.447 92 S N -0.377 115.238 115.700 -0.141 0.000 2.387 92 S HA -0.138 4.330 4.470 -0.002 0.000 0.230 92 S C 2.199 176.757 174.600 -0.070 0.000 1.035 92 S CA 1.355 59.455 58.200 -0.167 0.000 1.014 92 S CB -0.473 62.616 63.200 -0.185 0.000 0.836 92 S HN 0.842 nan 8.310 nan 0.000 0.466 93 A N 0.893 123.687 122.820 -0.042 0.000 2.067 93 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 93 A C 2.322 179.896 177.584 -0.017 0.000 1.158 93 A CA 1.901 53.928 52.037 -0.016 0.000 0.661 93 A CB -0.915 18.080 19.000 -0.009 0.000 0.801 93 A HN 0.634 nan 8.150 nan 0.000 0.452 94 T N -5.111 109.426 114.554 -0.029 0.000 3.054 94 T HA 0.109 4.458 4.350 -0.002 0.000 0.259 94 T C 0.952 175.639 174.700 -0.022 0.000 1.092 94 T CA 1.487 63.573 62.100 -0.023 0.000 1.121 94 T CB -0.043 68.809 68.868 -0.028 0.000 0.912 94 T HN 1.300 nan 8.240 nan 0.000 0.489 95 S N 0.605 116.286 115.700 -0.030 0.000 2.827 95 S HA -0.168 4.300 4.470 -0.002 0.000 0.269 95 S C 0.096 174.682 174.600 -0.024 0.000 1.323 95 S CA 0.790 58.978 58.200 -0.019 0.000 1.176 95 S CB -1.807 61.394 63.200 0.001 0.000 1.436 95 S HN 1.216 nan 8.310 nan 0.000 0.673 96 R N 0.921 121.396 120.500 -0.041 0.000 2.563 96 R HA 0.674 5.012 4.340 -0.002 0.000 0.262 96 R C -1.066 175.203 176.300 -0.052 0.000 1.128 96 R CA -0.418 55.659 56.100 -0.038 0.000 0.969 96 R CB 0.633 30.918 30.300 -0.024 0.000 1.251 96 R HN 0.381 nan 8.270 nan 0.000 0.442 97 N N 1.820 120.486 118.700 -0.056 0.000 3.046 97 N HA 0.502 5.240 4.740 -0.002 0.000 0.243 97 N C -1.382 174.099 175.510 -0.049 0.000 1.452 97 N CA -1.156 51.859 53.050 -0.058 0.000 0.882 97 N CB 2.192 40.633 38.487 -0.077 0.000 1.425 97 N HN 0.741 nan 8.380 nan 0.000 0.517 98 R N -0.308 120.167 120.500 -0.041 0.000 2.836 98 R HA 0.630 4.968 4.340 -0.002 0.000 0.269 98 R C -0.805 175.484 176.300 -0.019 0.000 1.010 98 R CA -0.847 55.235 56.100 -0.031 0.000 0.930 98 R CB 2.426 32.704 30.300 -0.036 0.000 1.218 98 R HN 0.604 nan 8.270 nan 0.000 0.473 99 R N 1.244 121.742 120.500 -0.002 0.000 3.154 99 R HA 0.170 4.508 4.340 -0.002 0.000 0.260 99 R C -2.939 173.378 176.300 0.029 0.000 1.515 99 R CA -1.155 54.953 56.100 0.013 0.000 0.997 99 R CB 1.994 32.306 30.300 0.020 0.000 1.437 99 R HN 0.390 nan 8.270 nan 0.000 0.398 100 P HA 0.142 nan 4.420 nan 0.000 0.298 100 P C -0.652 176.675 177.300 0.045 0.000 1.314 100 P CA -0.382 62.744 63.100 0.042 0.000 0.854 100 P CB 2.028 33.749 31.700 0.034 0.000 1.019 101 T N 1.661 116.250 114.554 0.058 0.000 2.743 101 T HA 0.393 4.741 4.350 -0.002 0.000 0.293 101 T C -0.185 174.548 174.700 0.054 0.000 0.945 101 T CA 0.040 62.174 62.100 0.056 0.000 1.030 101 T CB -0.355 68.553 68.868 0.066 0.000 0.912 101 T HN 0.440 nan 8.240 nan 0.000 0.483 102 S N 4.601 120.326 115.700 0.042 0.000 2.532 102 S HA 0.470 4.939 4.470 -0.002 0.000 0.299 102 S C -0.735 173.883 174.600 0.031 0.000 1.105 102 S CA -0.822 57.399 58.200 0.035 0.000 1.018 102 S CB 1.507 64.718 63.200 0.019 0.000 1.021 102 S HN 0.629 nan 8.310 nan 0.000 0.483 103 E N 2.530 122.749 120.200 0.031 0.000 2.194 103 E HA 0.463 4.812 4.350 -0.002 0.000 0.284 103 E C -0.232 176.379 176.600 0.019 0.000 1.035 103 E CA 0.082 56.499 56.400 0.028 0.000 0.836 103 E CB 1.450 31.168 29.700 0.031 0.000 1.070 103 E HN 0.794 nan 8.360 nan 0.000 0.401 108 D N 2.241 122.675 120.400 0.057 0.000 2.305 108 D HA 0.125 4.763 4.640 -0.002 0.000 0.206 108 D C 0.101 176.460 176.300 0.099 0.000 0.974 108 D CA 0.760 54.806 54.000 0.076 0.000 0.871 108 D CB 0.220 41.076 40.800 0.093 0.000 0.947 108 D HN 0.649 nan 8.370 nan 0.000 0.516 109 D N -0.682 119.777 120.400 0.098 0.000 2.228 109 D HA 0.421 5.060 4.640 -0.002 0.000 0.247 109 D C -0.404 175.967 176.300 0.118 0.000 0.995 109 D CA -1.068 53.009 54.000 0.128 0.000 0.903 109 D CB 1.891 42.765 40.800 0.123 0.000 1.205 109 D HN -0.113 nan 8.370 nan 0.000 0.459 110 V N -1.625 118.390 119.914 0.168 0.000 2.876 110 V HA 0.811 4.929 4.120 -0.002 0.000 0.312 110 V C -1.079 175.134 176.094 0.200 0.000 1.085 110 V CA -0.933 61.458 62.300 0.152 0.000 0.945 110 V CB 1.783 33.679 31.823 0.122 0.000 1.017 110 V HN 0.546 nan 8.190 nan 0.000 0.428 111 V N 3.812 123.808 119.914 0.137 0.000 2.483 111 V HA 0.408 4.526 4.120 -0.002 0.000 0.297 111 V C -0.043 176.102 176.094 0.085 0.000 1.027 111 V CA -0.564 61.798 62.300 0.104 0.000 0.855 111 V CB 1.865 33.730 31.823 0.069 0.000 0.995 111 V HN 0.801 nan 8.190 nan 0.000 0.424 112 V N 6.264 126.224 119.914 0.077 0.000 2.276 112 V HA 0.031 4.150 4.120 -0.002 0.000 0.249 112 V C 1.470 177.559 176.094 -0.008 0.000 1.160 112 V CA 0.467 62.795 62.300 0.048 0.000 1.042 112 V CB 0.895 32.754 31.823 0.059 0.000 1.224 112 V HN 0.893 nan 8.190 nan 0.000 0.496 113 V N 1.453 121.386 119.914 0.032 0.000 2.469 113 V HA -0.026 4.093 4.120 -0.002 0.000 0.251 113 V C 0.695 176.900 176.094 0.186 0.000 1.064 113 V CA 1.711 64.051 62.300 0.068 0.000 1.066 113 V CB -0.343 31.561 31.823 0.134 0.000 0.667 113 V HN 0.870 nan 8.190 nan 0.000 0.461 114 E N -1.773 118.504 120.200 0.128 0.000 2.472 114 E HA 0.542 4.891 4.350 -0.002 0.000 0.290 114 E C -0.595 176.003 176.600 -0.003 0.000 1.059 114 E CA 0.063 56.533 56.400 0.117 0.000 0.861 114 E CB 1.307 31.151 29.700 0.239 0.000 1.213 114 E HN 0.461 nan 8.360 nan 0.000 0.425 118 R N 1.312 121.828 120.500 0.026 0.000 2.638 118 R HA 0.383 4.722 4.340 -0.002 0.000 0.268 118 R C 1.176 177.496 176.300 0.034 0.000 1.006 118 R CA 1.237 57.350 56.100 0.021 0.000 1.088 118 R CB 0.085 30.392 30.300 0.012 0.000 0.950 118 R HN 0.945 nan 8.270 nan 0.000 0.419 119 G N 2.341 111.162 108.800 0.035 0.000 4.890 119 G HA2 -0.361 3.597 3.960 -0.002 0.000 0.221 119 G HA3 -0.361 3.597 3.960 -0.002 0.000 0.221 119 G C -0.042 174.891 174.900 0.055 0.000 1.472 119 G CA 0.015 45.139 45.100 0.041 0.000 0.962 119 G HN 0.519 nan 8.290 nan 0.000 0.671 120 R N 3.037 123.578 120.500 0.068 0.000 2.498 120 R HA 0.310 4.649 4.340 -0.002 0.000 0.334 120 R C -0.760 175.600 176.300 0.100 0.000 1.106 120 R CA -0.087 56.066 56.100 0.089 0.000 0.995 120 R CB 0.710 31.076 30.300 0.110 0.000 0.989 120 R HN 0.474 nan 8.270 nan 0.000 0.455 121 P HA -0.067 nan 4.420 nan 0.000 0.222 121 P C 0.011 177.410 177.300 0.165 0.000 1.157 121 P CA 0.933 64.106 63.100 0.120 0.000 0.816 121 P CB 0.575 32.336 31.700 0.101 0.000 0.813 122 E N -0.068 120.232 120.200 0.166 0.000 2.419 122 E HA 0.140 4.489 4.350 -0.002 0.000 0.190 122 E C -0.034 176.706 176.600 0.233 0.000 1.040 122 E CA 0.288 56.814 56.400 0.210 0.000 0.900 122 E CB 0.234 30.059 29.700 0.207 0.000 1.054 122 E HN 0.225 nan 8.360 nan 0.000 0.462 123 T N 0.943 115.621 114.554 0.207 0.000 2.888 123 T HA 0.519 4.867 4.350 -0.002 0.000 0.284 123 T C 0.123 174.929 174.700 0.177 0.000 1.017 123 T CA -0.749 61.477 62.100 0.210 0.000 1.022 123 T CB 1.968 70.957 68.868 0.203 0.000 1.013 123 T HN -0.171 nan 8.240 nan 0.000 0.465 124 R N 0.852 121.431 120.500 0.131 0.000 2.867 124 R HA 0.830 5.169 4.340 -0.002 0.000 0.268 124 R C -1.339 174.803 176.300 -0.264 0.000 1.014 124 R CA -0.871 55.224 56.100 -0.008 0.000 0.946 124 R CB 1.836 32.183 30.300 0.079 0.000 1.208 124 R HN 0.468 nan 8.270 nan 0.000 0.477 125 V N 1.943 121.545 119.914 -0.521 0.000 2.789 125 V HA 0.537 4.656 4.120 -0.002 0.000 0.311 125 V C -0.864 174.685 176.094 -0.908 0.000 1.073 125 V CA -0.887 61.007 62.300 -0.677 0.000 0.921 125 V CB 2.491 34.056 31.823 -0.429 0.000 1.009 125 V HN 0.659 nan 8.190 nan 0.000 0.426 126 H N 2.175 121.057 119.070 -0.313 0.000 2.877 126 H HA 0.837 5.391 4.556 -0.003 0.000 0.347 126 H C -0.173 174.920 175.328 -0.391 0.000 1.042 126 H CA -0.176 55.619 56.048 -0.421 0.000 1.276 126 H CB 2.097 31.433 29.762 -0.710 0.000 1.681 126 H HN 0.915 nan 8.280 nan 0.000 0.521 130 D N 2.347 122.899 120.400 0.254 0.000 2.412 130 D HA 0.473 5.112 4.640 -0.002 0.000 0.224 130 D C 0.296 176.737 176.300 0.236 0.000 1.093 130 D CA 0.174 54.297 54.000 0.204 0.000 0.850 130 D CB 1.363 42.258 40.800 0.158 0.000 1.046 130 D HN 0.721 nan 8.370 nan 0.000 0.507 131 G N 2.667 111.595 108.800 0.214 0.000 2.406 131 G HA2 0.313 4.272 3.960 -0.002 0.000 0.251 131 G HA3 0.313 4.272 3.960 -0.002 0.000 0.251 131 G C -0.629 174.414 174.900 0.239 0.000 1.271 131 G CA -0.389 44.837 45.100 0.211 0.000 0.859 131 G HN 0.407 nan 8.290 nan 0.000 0.540 132 F N 3.472 123.478 119.950 0.093 0.000 2.411 132 F HA 0.374 4.900 4.527 -0.002 0.000 0.352 132 F C 0.871 176.710 175.800 0.065 0.000 1.123 132 F CA -1.415 56.627 58.000 0.070 0.000 1.044 132 F CB 1.225 40.259 39.000 0.056 0.000 1.135 132 F HN 0.866 nan 8.300 nan 0.000 0.461 133 Q N 4.002 123.551 119.800 -0.418 0.000 2.443 133 Q HA -0.018 4.321 4.340 -0.002 0.000 0.337 133 Q C -0.108 175.763 176.000 -0.215 0.000 1.401 133 Q CA 0.879 56.422 55.803 -0.433 0.000 0.943 133 Q CB -2.241 26.016 28.738 -0.803 0.000 1.177 133 Q HN 2.062 nan 8.270 nan 0.000 0.394 134 G N 0.183 108.960 108.800 -0.039 0.000 2.525 134 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.685 134 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.685 134 G C -0.535 174.447 174.900 0.137 0.000 1.285 134 G CA -0.260 44.903 45.100 0.105 0.000 0.849 134 G HN 0.371 nan 8.290 nan 0.000 0.653 135 R N -0.141 120.432 120.500 0.122 0.000 2.300 135 R HA 0.123 4.461 4.340 -0.002 0.000 0.199 135 R C 1.896 178.187 176.300 -0.014 0.000 0.920 135 R CA 1.063 57.179 56.100 0.026 0.000 1.046 135 R CB -0.178 30.093 30.300 -0.048 0.000 0.984 135 R HN 0.765 nan 8.270 nan 0.000 0.493 136 H N -0.090 118.993 119.070 0.021 0.000 2.280 136 H HA -0.084 4.471 4.556 -0.002 0.000 0.294 136 H C 2.158 177.519 175.328 0.056 0.000 1.064 136 H CA 2.490 58.558 56.048 0.032 0.000 1.208 136 H CB -0.457 29.311 29.762 0.009 0.000 1.365 136 H HN 0.035 nan 8.280 nan 0.000 0.511 137 S N 0.409 116.211 115.700 0.169 0.000 2.374 137 S HA -0.127 4.342 4.470 -0.002 0.000 0.227 137 S C 1.492 176.141 174.600 0.083 0.000 1.037 137 S CA 0.599 58.858 58.200 0.099 0.000 1.024 137 S CB -0.552 62.682 63.200 0.057 0.000 0.861 137 S HN 0.613 nan 8.310 nan 0.000 0.456 141 L N 1.496 122.584 121.223 -0.225 0.000 1.989 141 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 141 L C 2.583 178.923 176.870 -0.884 0.000 1.071 141 L CA 2.175 56.607 54.840 -0.679 0.000 0.749 141 L CB -1.175 40.204 42.059 -1.132 0.000 0.890 141 L HN 0.188 nan 8.230 nan 0.000 0.431 142 A N -0.915 121.341 122.820 -0.940 0.000 2.019 142 A HA -0.225 4.093 4.320 -0.002 0.000 0.219 142 A C 2.208 179.609 177.584 -0.305 0.000 1.164 142 A CA 1.446 53.192 52.037 -0.485 0.000 0.644 142 A CB -0.395 18.465 19.000 -0.233 0.000 0.805 142 A HN 0.530 nan 8.150 nan 0.000 0.449 143 Q N -0.976 118.596 119.800 -0.381 0.000 2.187 143 Q HA -0.108 4.230 4.340 -0.002 0.000 0.199 143 Q C 0.952 176.726 176.000 -0.376 0.000 0.957 143 Q CA 1.510 57.107 55.803 -0.344 0.000 0.857 143 Q CB -0.052 28.452 28.738 -0.390 0.000 0.929 143 Q HN 0.831 nan 8.270 nan 0.000 0.453 144 N N -0.797 117.597 118.700 -0.510 0.000 2.227 144 N HA 0.051 4.790 4.740 -0.002 0.000 0.196 144 N C 0.362 175.813 175.510 -0.099 0.000 1.142 144 N CA -0.100 52.730 53.050 -0.366 0.000 0.887 144 N CB 0.760 38.879 38.487 -0.614 0.000 1.022 144 N HN -0.082 nan 8.380 nan 0.000 0.500 148 Y N 0.536 120.831 120.300 -0.009 0.000 2.389 148 Y HA 0.311 4.859 4.550 -0.003 0.000 0.292 148 Y C 1.587 177.531 175.900 0.074 0.000 1.117 148 Y CA 0.326 58.448 58.100 0.037 0.000 1.195 148 Y CB 0.004 38.492 38.460 0.048 0.000 1.076 148 Y HN -0.074 nan 8.280 nan 0.000 0.548 149 L N 0.482 121.853 121.223 0.247 0.000 2.265 149 L HA -0.184 4.155 4.340 -0.002 0.000 0.215 149 L C 1.738 178.701 176.870 0.154 0.000 1.117 149 L CA 1.324 56.303 54.840 0.232 0.000 0.782 149 L CB -0.733 41.471 42.059 0.241 0.000 0.914 149 L HN 0.280 nan 8.230 nan 0.000 0.441 150 N N -0.416 118.338 118.700 0.090 0.000 2.409 150 N HA -0.102 4.637 4.740 -0.002 0.000 0.179 150 N C 0.461 175.996 175.510 0.041 0.000 1.032 150 N CA 0.678 53.759 53.050 0.052 0.000 0.898 150 N CB 0.056 38.550 38.487 0.011 0.000 0.971 150 N HN 0.324 nan 8.380 nan 0.000 0.441 151 D N 0.557 120.985 120.400 0.046 0.000 2.352 151 D HA 0.132 4.770 4.640 -0.002 0.000 0.236 151 D C -0.048 176.289 176.300 0.060 0.000 1.148 151 D CA 0.114 54.137 54.000 0.039 0.000 0.844 151 D CB -0.078 40.739 40.800 0.028 0.000 0.933 151 D HN 0.177 nan 8.370 nan 0.000 0.507 152 L N 0.994 122.257 121.223 0.067 0.000 2.281 152 L HA 0.279 4.618 4.340 -0.002 0.000 0.285 152 L C 1.553 178.439 176.870 0.028 0.000 1.074 152 L CA -0.666 54.205 54.840 0.052 0.000 0.817 152 L CB 1.400 43.491 42.059 0.053 0.000 1.168 152 L HN -0.215 nan 8.230 nan 0.000 0.434 153 R N 1.117 121.627 120.500 0.017 0.000 2.115 153 R HA 0.112 4.451 4.340 -0.002 0.000 0.226 153 R C -0.263 176.036 176.300 -0.001 0.000 1.100 153 R CA 0.697 56.803 56.100 0.010 0.000 0.980 153 R CB -0.235 30.071 30.300 0.009 0.000 0.875 153 R HN 0.644 nan 8.270 nan 0.000 0.445 154 D N -1.465 118.923 120.400 -0.020 0.000 2.623 154 D HA 0.110 4.749 4.640 -0.002 0.000 0.241 154 D C -1.025 175.210 176.300 -0.109 0.000 1.241 154 D CA -0.579 53.394 54.000 -0.045 0.000 0.788 154 D CB 2.752 43.529 40.800 -0.038 0.000 1.413 154 D HN -0.355 nan 8.370 nan 0.000 0.429 155 V N 2.622 122.433 119.914 -0.171 0.000 2.287 155 V HA 0.207 4.325 4.120 -0.002 0.000 0.246 155 V C 0.410 176.223 176.094 -0.467 0.000 1.165 155 V CA 0.088 62.155 62.300 -0.388 0.000 1.088 155 V CB -1.003 30.556 31.823 -0.440 0.000 1.242 155 V HN 0.318 nan 8.190 nan 0.000 0.497 156 N N 2.437 120.933 118.700 -0.340 0.000 2.879 156 N HA 0.355 5.094 4.740 -0.002 0.000 0.329 156 N C 1.060 176.436 175.510 -0.223 0.000 1.337 156 N CA -0.799 52.107 53.050 -0.239 0.000 0.844 156 N CB 1.555 39.975 38.487 -0.112 0.000 1.236 156 N HN 0.563 nan 8.380 nan 0.000 0.601 157 E N 0.372 120.508 120.200 -0.107 0.000 2.166 157 E HA -0.089 4.260 4.350 -0.002 0.000 0.192 157 E C 0.767 177.335 176.600 -0.053 0.000 0.967 157 E CA 0.668 57.029 56.400 -0.065 0.000 0.840 157 E CB 0.259 29.951 29.700 -0.013 0.000 0.795 157 E HN 0.500 nan 8.360 nan 0.000 0.470 158 E N 1.035 121.214 120.200 -0.036 0.000 2.051 158 E HA -0.193 4.156 4.350 -0.002 0.000 0.189 158 E C 1.924 178.524 176.600 -0.000 0.000 0.979 158 E CA 0.894 57.287 56.400 -0.012 0.000 0.803 158 E CB -0.457 29.241 29.700 -0.003 0.000 0.761 158 E HN 0.167 nan 8.360 nan 0.000 0.451 159 E N 1.335 121.523 120.200 -0.020 0.000 2.118 159 E HA -0.110 4.239 4.350 -0.002 0.000 0.195 159 E C 2.062 178.681 176.600 0.031 0.000 0.992 159 E CA 0.966 57.364 56.400 -0.003 0.000 0.804 159 E CB -0.282 29.393 29.700 -0.042 0.000 0.741 159 E HN 0.315 nan 8.360 nan 0.000 0.458 160 I N 0.076 120.641 120.570 -0.009 0.000 2.500 160 I HA -0.186 3.982 4.170 -0.002 0.000 0.252 160 I C 2.126 178.357 176.117 0.190 0.000 1.142 160 I CA 1.464 62.815 61.300 0.085 0.000 1.451 160 I CB -0.401 37.581 38.000 -0.030 0.000 1.093 160 I HN 0.243 nan 8.210 nan 0.000 0.430 161 T N -1.336 113.253 114.554 0.059 0.000 2.995 161 T HA -0.163 4.185 4.350 -0.002 0.000 0.269 161 T C 1.925 176.722 174.700 0.162 0.000 1.091 161 T CA 0.660 62.791 62.100 0.051 0.000 1.128 161 T CB -0.321 68.531 68.868 -0.028 0.000 0.891 161 T HN 0.308 nan 8.240 nan 0.000 0.492 162 R N 0.644 121.230 120.500 0.144 0.000 2.075 162 R HA -0.043 4.296 4.340 -0.002 0.000 0.232 162 R C 2.474 178.904 176.300 0.216 0.000 1.126 162 R CA 0.991 57.180 56.100 0.149 0.000 0.963 162 R CB -0.168 30.197 30.300 0.109 0.000 0.858 162 R HN 0.250 nan 8.270 nan 0.000 0.435 163 Q N -0.311 119.649 119.800 0.267 0.000 2.172 163 Q HA -0.114 4.224 4.340 -0.002 0.000 0.200 163 Q C 1.871 178.059 176.000 0.313 0.000 0.964 163 Q CA 1.167 57.154 55.803 0.307 0.000 0.855 163 Q CB -0.237 28.698 28.738 0.329 0.000 0.918 163 Q HN 0.304 nan 8.270 nan 0.000 0.444 164 F N 1.579 121.644 119.950 0.193 0.000 2.102 164 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 164 F C 2.455 178.408 175.800 0.255 0.000 1.105 164 F CA 1.470 59.628 58.000 0.263 0.000 1.239 164 F CB -0.204 38.904 39.000 0.180 0.000 0.991 164 F HN 0.199 nan 8.300 nan 0.000 0.474 165 E N 0.089 120.503 120.200 0.357 0.000 2.058 165 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 165 E C 1.294 178.017 176.600 0.204 0.000 0.997 165 E CA 0.560 57.109 56.400 0.248 0.000 0.801 165 E CB 0.062 29.872 29.700 0.183 0.000 0.746 165 E HN 0.258 nan 8.360 nan 0.000 0.450 169 G N 0.632 109.507 108.800 0.125 0.000 2.433 169 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 169 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 169 G C 1.276 176.157 174.900 -0.032 0.000 1.186 169 G CA 1.442 46.566 45.100 0.041 0.000 0.779 169 G HN 0.246 nan 8.290 nan 0.000 0.543 170 D N 0.076 120.487 120.400 0.018 0.000 2.178 170 D HA -0.043 4.596 4.640 -0.002 0.000 0.202 170 D C 2.429 178.532 176.300 -0.329 0.000 0.974 170 D CA 0.155 54.158 54.000 0.006 0.000 0.841 170 D CB -0.159 40.836 40.800 0.325 0.000 0.953 170 D HN 0.261 nan 8.370 nan 0.000 0.478 171 L N 0.612 121.508 121.223 -0.545 0.000 2.042 171 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 171 L C 2.487 179.099 176.870 -0.431 0.000 1.076 171 L CA 1.261 55.537 54.840 -0.940 0.000 0.749 171 L CB 0.005 41.790 42.059 -0.457 0.000 0.893 171 L HN -0.075 nan 8.230 nan 0.000 0.432 172 R N -0.533 119.821 120.500 -0.243 0.000 2.148 172 R HA -0.121 4.218 4.340 -0.002 0.000 0.227 172 R C 2.179 178.291 176.300 -0.312 0.000 1.103 172 R CA 1.088 56.912 56.100 -0.460 0.000 0.983 172 R CB -0.186 29.472 30.300 -1.070 0.000 0.874 172 R HN 0.488 nan 8.270 nan 0.000 0.451 173 A N 0.381 123.053 122.820 -0.247 0.000 1.933 173 A HA -0.076 4.242 4.320 -0.002 0.000 0.218 173 A C 2.160 179.667 177.584 -0.129 0.000 1.175 173 A CA 1.608 53.557 52.037 -0.148 0.000 0.628 173 A CB -0.555 18.405 19.000 -0.066 0.000 0.814 173 A HN 0.463 nan 8.150 nan 0.000 0.444 174 A N 0.381 123.078 122.820 -0.205 0.000 2.208 174 A HA 0.182 4.501 4.320 -0.002 0.000 0.209 174 A C 0.695 178.200 177.584 -0.132 0.000 1.161 174 A CA 0.595 52.539 52.037 -0.155 0.000 0.782 174 A CB -1.065 17.777 19.000 -0.263 0.000 0.816 174 A HN 1.107 nan 8.150 nan 0.000 0.477 175 N N -0.543 118.074 118.700 -0.139 0.000 2.724 175 N HA -0.151 4.587 4.740 -0.002 0.000 0.293 175 N C -0.493 174.990 175.510 -0.045 0.000 1.090 175 N CA 0.963 53.972 53.050 -0.067 0.000 0.793 175 N CB -1.946 36.501 38.487 -0.067 0.000 0.958 175 N HN 0.504 nan 8.380 nan 0.000 0.575 176 L N -0.204 120.993 121.223 -0.044 0.000 2.376 176 L HA 0.666 5.005 4.340 -0.002 0.000 0.267 176 L C -1.640 175.199 176.870 -0.052 0.000 1.035 176 L CA -2.609 52.204 54.840 -0.045 0.000 0.800 176 L CB 0.712 42.765 42.059 -0.011 0.000 1.290 176 L HN 0.046 nan 8.230 nan 0.000 0.462 177 P HA 0.081 nan 4.420 nan 0.000 0.266 177 P C 0.087 177.332 177.300 -0.091 0.000 1.419 177 P CA -0.106 62.912 63.100 -0.136 0.000 1.112 177 P CB 0.070 31.618 31.700 -0.252 0.000 1.438 178 G N 2.537 111.305 108.800 -0.054 0.000 2.614 178 G HA2 0.305 4.263 3.960 -0.002 0.000 0.229 178 G HA3 0.305 4.263 3.960 -0.002 0.000 0.229 178 G C 0.368 175.251 174.900 -0.029 0.000 1.232 178 G CA 0.354 45.398 45.100 -0.094 0.000 0.857 178 G HN 0.748 nan 8.290 nan 0.000 0.560 179 G N -1.360 107.477 108.800 0.062 0.000 2.258 179 G HA2 0.477 4.435 3.960 -0.002 0.000 0.182 179 G HA3 0.477 4.435 3.960 -0.002 0.000 0.182 179 G C -0.589 174.478 174.900 0.278 0.000 1.790 179 G CA 0.416 45.686 45.100 0.284 0.000 1.128 179 G HN 1.574 nan 8.290 nan 0.000 0.606 180 S N 0.218 116.094 115.700 0.293 0.000 2.582 180 S HA 0.712 5.181 4.470 -0.002 0.000 0.287 180 S C -0.110 174.695 174.600 0.342 0.000 1.146 180 S CA 0.349 58.746 58.200 0.329 0.000 0.941 180 S CB 1.578 64.986 63.200 0.347 0.000 1.115 180 S HN 1.671 nan 8.310 nan 0.000 0.458 181 S N 2.937 118.808 115.700 0.286 0.000 2.617 181 S HA 0.856 5.325 4.470 -0.002 0.000 0.269 181 S C -0.142 174.627 174.600 0.282 0.000 1.292 181 S CA 0.186 58.515 58.200 0.216 0.000 1.010 181 S CB 0.942 64.231 63.200 0.149 0.000 0.944 181 S HN 1.429 nan 8.310 nan 0.000 0.536 182 A N 3.356 126.295 122.820 0.199 0.000 2.488 182 A HA 0.690 5.008 4.320 -0.002 0.000 0.298 182 A C -1.428 176.182 177.584 0.043 0.000 1.044 182 A CA -0.580 51.523 52.037 0.109 0.000 0.693 182 A CB 1.097 20.350 19.000 0.423 0.000 1.272 182 A HN 0.852 nan 8.150 nan 0.000 0.402 183 L N 3.917 125.056 121.223 -0.141 0.000 2.457 183 L HA 0.573 4.911 4.340 -0.002 0.000 0.266 183 L C -1.523 175.276 176.870 -0.119 0.000 0.979 183 L CA -0.389 54.417 54.840 -0.056 0.000 0.857 183 L CB 0.882 42.911 42.059 -0.050 0.000 1.213 183 L HN 0.720 nan 8.230 nan 0.000 0.418 184 I N 5.100 125.680 120.570 0.018 0.000 2.404 184 I HA 0.434 4.602 4.170 -0.002 0.000 0.293 184 I C -0.456 175.655 176.117 -0.009 0.000 0.992 184 I CA -0.574 60.704 61.300 -0.036 0.000 1.149 184 I CB 2.194 40.257 38.000 0.105 0.000 1.315 184 I HN 0.450 nan 8.210 nan 0.000 0.446 185 I N 6.112 126.588 120.570 -0.157 0.000 2.410 185 I HA 0.333 4.502 4.170 -0.002 0.000 0.286 185 I C -1.043 174.963 176.117 -0.186 0.000 1.009 185 I CA -0.377 60.906 61.300 -0.029 0.000 1.111 185 I CB 1.270 39.315 38.000 0.076 0.000 1.262 185 I HN 0.326 nan 8.210 nan 0.000 0.443 186 F N 6.373 126.412 119.950 0.149 0.000 2.411 186 F HA 0.538 5.063 4.527 -0.003 0.000 0.352 186 F C 0.034 175.950 175.800 0.194 0.000 1.123 186 F CA -0.880 57.211 58.000 0.152 0.000 1.044 186 F CB 1.784 40.911 39.000 0.212 0.000 1.135 186 F HN 0.119 nan 8.300 nan 0.000 0.461 187 V N 5.878 125.975 119.914 0.305 0.000 2.525 187 V HA 0.636 4.754 4.120 -0.002 0.000 0.299 187 V C -1.160 175.122 176.094 0.313 0.000 1.034 187 V CA -0.492 61.989 62.300 0.300 0.000 0.863 187 V CB 1.638 33.627 31.823 0.276 0.000 0.999 187 V HN 0.875 nan 8.190 nan 0.000 0.423 188 R N 4.929 125.621 120.500 0.319 0.000 2.670 188 R HA 0.457 4.795 4.340 -0.002 0.000 0.289 188 R C -1.872 174.613 176.300 0.308 0.000 0.965 188 R CA -0.712 55.564 56.100 0.292 0.000 0.899 188 R CB 1.819 32.244 30.300 0.208 0.000 1.173 188 R HN 0.832 nan 8.270 nan 0.000 0.456 189 Y N 2.337 122.734 120.300 0.161 0.000 2.359 189 Y HA 0.227 4.775 4.550 -0.003 0.000 0.334 189 Y C -0.874 174.949 175.900 -0.128 0.000 1.058 189 Y CA -0.308 57.735 58.100 -0.095 0.000 1.244 189 Y CB 1.159 39.565 38.460 -0.089 0.000 1.187 189 Y HN 0.604 nan 8.280 nan 0.000 0.510 190 E N 5.617 125.270 120.200 -0.912 0.000 2.346 190 E HA 0.209 4.557 4.350 -0.002 0.000 0.239 190 E C -1.278 174.764 176.600 -0.930 0.000 0.943 190 E CA -0.684 55.281 56.400 -0.725 0.000 0.751 190 E CB 0.238 29.668 29.700 -0.451 0.000 1.241 190 E HN 0.570 nan 8.360 nan 0.000 0.423 191 K N 3.024 122.884 120.400 -0.900 0.000 2.316 191 K HA 0.313 4.631 4.320 -0.002 0.000 0.289 191 K C -0.512 175.914 176.600 -0.290 0.000 1.070 191 K CA -0.594 55.375 56.287 -0.531 0.000 0.928 191 K CB 0.644 33.012 32.500 -0.221 0.000 1.039 191 K HN 0.300 nan 8.250 nan 0.000 0.480 192 K N 1.391 121.653 120.400 -0.231 0.000 3.335 192 K HA -0.080 4.239 4.320 -0.002 0.000 0.271 192 K C -2.267 174.221 176.600 -0.187 0.000 1.105 192 K CA 0.155 56.352 56.287 -0.151 0.000 0.799 192 K CB -1.339 31.105 32.500 -0.092 0.000 1.309 192 K HN 0.760 nan 8.250 nan 0.000 0.469 193 P HA 0.007 nan 4.420 nan 0.000 0.272 193 P C 0.164 177.364 177.300 -0.167 0.000 1.240 193 P CA -0.031 62.853 63.100 -0.360 0.000 0.791 193 P CB 0.975 32.215 31.700 -0.767 0.000 0.978 194 T N -0.638 113.860 114.554 -0.093 0.000 2.881 194 T HA 0.169 4.518 4.350 -0.002 0.000 0.278 194 T C 0.203 175.025 174.700 0.203 0.000 0.982 194 T CA -0.553 61.572 62.100 0.041 0.000 0.989 194 T CB 0.298 69.168 68.868 0.003 0.000 1.058 194 T HN 0.350 nan 8.240 nan 0.000 0.529 195 E N 0.187 120.468 120.200 0.135 0.000 2.422 195 E HA 0.475 4.823 4.350 -0.002 0.000 0.260 195 E C -0.562 176.075 176.600 0.061 0.000 1.108 195 E CA -0.290 56.154 56.400 0.073 0.000 0.943 195 E CB 0.765 30.453 29.700 -0.021 0.000 0.961 195 E HN 0.745 nan 8.360 nan 0.000 0.443 196 A N 2.321 125.141 122.820 -0.000 0.000 2.594 196 A HA 0.354 4.672 4.320 -0.002 0.000 0.296 196 A C -1.049 176.496 177.584 -0.066 0.000 1.061 196 A CA -0.835 51.199 52.037 -0.005 0.000 0.689 196 A CB 1.142 20.181 19.000 0.065 0.000 1.280 196 A HN 0.546 nan 8.150 nan 0.000 0.406 197 R N 0.569 121.022 120.500 -0.080 0.000 2.442 197 R HA 0.500 4.839 4.340 -0.002 0.000 0.291 197 R C -0.839 175.380 176.300 -0.135 0.000 1.069 197 R CA -0.090 55.945 56.100 -0.110 0.000 1.022 197 R CB 0.794 31.023 30.300 -0.118 0.000 0.976 197 R HN 0.406 nan 8.270 nan 0.000 0.443 198 V N 3.000 122.842 119.914 -0.119 0.000 2.888 198 V HA 0.209 4.328 4.120 -0.002 0.000 0.309 198 V C -0.498 175.543 176.094 -0.090 0.000 1.114 198 V CA -0.869 61.374 62.300 -0.095 0.000 0.940 198 V CB 2.595 34.452 31.823 0.056 0.000 1.021 198 V HN 0.464 nan 8.190 nan 0.000 0.426 199 V N 3.088 122.933 119.914 -0.116 0.000 2.239 199 V HA 0.535 4.654 4.120 -0.002 0.000 0.267 199 V C 0.915 177.021 176.094 0.021 0.000 1.056 199 V CA 0.041 62.324 62.300 -0.029 0.000 0.830 199 V CB 0.618 32.465 31.823 0.039 0.000 1.090 199 V HN 1.306 nan 8.190 nan 0.000 0.459 200 G N 4.228 113.055 108.800 0.046 0.000 2.172 200 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.244 200 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.244 200 G C 0.802 175.715 174.900 0.022 0.000 0.743 200 G CA 0.894 46.030 45.100 0.061 0.000 1.146 200 G HN 0.892 nan 8.290 nan 0.000 0.327 201 R N -1.620 118.855 120.500 -0.041 0.000 3.733 201 R HA -0.207 4.132 4.340 -0.002 0.000 0.375 201 R C 1.098 177.239 176.300 -0.265 0.000 0.588 201 R CA 2.480 58.341 56.100 -0.398 0.000 1.567 201 R CB -1.497 28.661 30.300 -0.237 0.000 1.933 201 R HN 0.934 nan 8.270 nan 0.000 0.396 202 Q N 0.761 120.430 119.800 -0.219 0.000 2.293 202 Q HA 0.547 4.886 4.340 -0.002 0.000 0.251 202 Q C -0.473 175.298 176.000 -0.382 0.000 0.930 202 Q CA -0.269 55.110 55.803 -0.708 0.000 0.893 202 Q CB 0.718 29.090 28.738 -0.611 0.000 1.215 202 Q HN 0.348 nan 8.270 nan 0.000 0.425 203 I N 3.226 123.560 120.570 -0.392 0.000 2.359 203 I HA 0.253 4.422 4.170 -0.002 0.000 0.294 203 I C -0.611 175.290 176.117 -0.360 0.000 0.987 203 I CA -1.002 60.164 61.300 -0.223 0.000 1.225 203 I CB 1.741 39.702 38.000 -0.065 0.000 1.366 203 I HN 0.350 nan 8.210 nan 0.000 0.466 204 V N 7.591 127.231 119.914 -0.456 0.000 2.432 204 V HA 0.251 4.370 4.120 -0.002 0.000 0.275 204 V C -1.945 174.018 176.094 -0.219 0.000 1.043 204 V CA -1.415 60.538 62.300 -0.578 0.000 0.925 204 V CB 0.693 32.096 31.823 -0.701 0.000 0.985 204 V HN 0.611 nan 8.190 nan 0.000 0.466 205 P HA 0.175 nan 4.420 nan 0.000 0.272 205 P C -0.282 177.006 177.300 -0.020 0.000 1.230 205 P CA -0.415 62.677 63.100 -0.014 0.000 0.788 205 P CB 0.482 32.208 31.700 0.043 0.000 0.949 206 E N 0.981 121.176 120.200 -0.008 0.000 2.331 206 E HA 0.427 4.775 4.350 -0.002 0.000 0.272 206 E C 0.769 177.371 176.600 0.004 0.000 1.036 206 E CA -0.175 56.220 56.400 -0.009 0.000 0.864 206 E CB 0.317 30.013 29.700 -0.007 0.000 1.035 206 E HN 0.740 nan 8.360 nan 0.000 0.408 211 F N 0.370 120.310 119.950 -0.017 0.000 2.492 211 F HA 0.797 5.322 4.527 -0.002 0.000 0.327 211 F C -0.337 175.451 175.800 -0.020 0.000 1.079 211 F CA -0.418 57.569 58.000 -0.022 0.000 0.967 211 F CB 1.940 40.922 39.000 -0.030 0.000 1.169 211 F HN -0.112 nan 8.300 nan 0.000 0.472 212 T N 3.401 117.357 114.554 -0.997 0.000 2.971 212 T HA 0.502 4.850 4.350 -0.002 0.000 0.304 212 T C -1.212 172.830 174.700 -1.096 0.000 1.038 212 T CA -0.544 61.145 62.100 -0.685 0.000 1.007 212 T CB 0.760 69.423 68.868 -0.341 0.000 1.055 212 T HN 0.844 nan 8.240 nan 0.000 0.451 213 S N 3.141 118.492 115.700 -0.582 0.000 2.651 213 S HA 0.481 4.950 4.470 -0.002 0.000 0.291 213 S C 1.568 176.101 174.600 -0.112 0.000 1.141 213 S CA -0.703 57.314 58.200 -0.305 0.000 1.027 213 S CB 1.252 64.515 63.200 0.105 0.000 1.043 213 S HN 0.489 nan 8.310 nan 0.000 0.530 214 V N 1.891 121.815 119.914 0.017 0.000 2.370 214 V HA -0.256 3.863 4.120 -0.002 0.000 0.252 214 V C 2.853 178.950 176.094 0.005 0.000 1.068 214 V CA 2.621 64.949 62.300 0.047 0.000 1.061 214 V CB -1.699 30.246 31.823 0.203 0.000 0.656 214 V HN 1.012 nan 8.190 nan 0.000 0.455 215 A N -0.778 122.070 122.820 0.047 0.000 1.841 215 A HA -0.245 4.073 4.320 -0.002 0.000 0.214 215 A C 2.291 179.865 177.584 -0.018 0.000 1.195 215 A CA 1.816 53.864 52.037 0.019 0.000 0.611 215 A CB -0.573 18.463 19.000 0.059 0.000 0.835 215 A HN 0.578 nan 8.150 nan 0.000 0.443 216 E N -0.188 120.003 120.200 -0.015 0.000 2.038 216 E HA -0.196 4.152 4.350 -0.002 0.000 0.195 216 E C 2.229 178.800 176.600 -0.048 0.000 1.000 216 E CA 1.218 57.600 56.400 -0.030 0.000 0.803 216 E CB -0.290 29.384 29.700 -0.042 0.000 0.750 216 E HN 0.515 nan 8.360 nan 0.000 0.448 217 A N 1.154 123.931 122.820 -0.072 0.000 1.884 217 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 217 A C 2.011 179.560 177.584 -0.057 0.000 1.197 217 A CA 1.431 53.426 52.037 -0.070 0.000 0.637 217 A CB -0.841 18.107 19.000 -0.087 0.000 0.827 217 A HN 0.337 nan 8.150 nan 0.000 0.450 218 L N 0.200 121.369 121.223 -0.090 0.000 2.798 218 L HA 0.169 4.508 4.340 -0.002 0.000 0.254 218 L C 1.263 178.110 176.870 -0.038 0.000 1.176 218 L CA 0.226 54.998 54.840 -0.113 0.000 0.991 218 L CB -1.180 40.660 42.059 -0.365 0.000 1.225 218 L HN 0.593 nan 8.230 nan 0.000 0.420 219 G N 0.489 109.279 108.800 -0.016 0.000 2.370 219 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.293 219 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.293 219 G C 0.304 175.206 174.900 0.004 0.000 0.992 219 G CA 0.129 45.231 45.100 0.003 0.000 1.247 219 G HN 0.580 nan 8.290 nan 0.000 0.505 220 G N 0.299 109.094 108.800 -0.009 0.000 2.600 220 G HA2 0.874 4.833 3.960 -0.002 0.000 0.303 220 G HA3 0.874 4.833 3.960 -0.002 0.000 0.303 220 G C -2.050 172.853 174.900 0.006 0.000 1.253 220 G CA -0.945 44.155 45.100 -0.001 0.000 0.974 220 G HN 0.339 nan 8.290 nan 0.000 0.483 221 P HA 0.164 nan 4.420 nan 0.000 0.262 221 P C -0.289 177.022 177.300 0.019 0.000 1.182 221 P CA 0.058 63.167 63.100 0.014 0.000 0.761 221 P CB 0.833 32.542 31.700 0.016 0.000 0.795 225 V N 0.939 120.850 119.914 -0.005 0.000 2.488 225 V HA 0.654 4.772 4.120 -0.002 0.000 0.277 225 V C -0.558 175.506 176.094 -0.049 0.000 1.046 225 V CA -0.233 62.035 62.300 -0.053 0.000 0.986 225 V CB 0.932 32.703 31.823 -0.088 0.000 0.989 225 V HN 0.533 nan 8.190 nan 0.000 0.475 226 V N 7.557 127.437 119.914 -0.057 0.000 2.540 226 V HA 0.889 5.007 4.120 -0.002 0.000 0.302 226 V C 0.573 176.620 176.094 -0.078 0.000 1.035 226 V CA 0.006 62.274 62.300 -0.054 0.000 0.873 226 V CB 1.612 33.413 31.823 -0.036 0.000 0.992 226 V HN 1.404 nan 8.190 nan 0.000 0.428 230 F N 1.297 121.180 119.950 -0.111 0.000 2.494 230 F HA 0.078 4.603 4.527 -0.003 0.000 0.298 230 F C 2.277 178.038 175.800 -0.065 0.000 1.106 230 F CA 0.704 58.641 58.000 -0.105 0.000 1.452 230 F CB 0.167 39.077 39.000 -0.150 0.000 1.085 230 F HN 0.312 nan 8.300 nan 0.000 0.569 231 R N 0.018 120.553 120.500 0.058 0.000 2.153 231 R HA 0.033 4.372 4.340 -0.002 0.000 0.218 231 R C 1.297 177.600 176.300 0.005 0.000 1.072 231 R CA 0.609 56.727 56.100 0.031 0.000 0.990 231 R CB 0.052 30.358 30.300 0.010 0.000 0.889 231 R HN 0.149 nan 8.270 nan 0.000 0.452 232 R N 0.408 120.894 120.500 -0.024 0.000 2.507 232 R HA 0.121 4.460 4.340 -0.002 0.000 0.298 232 R C -0.624 175.659 176.300 -0.029 0.000 0.999 232 R CA 0.005 56.087 56.100 -0.031 0.000 1.082 232 R CB 0.078 30.349 30.300 -0.048 0.000 1.246 232 R HN 0.030 nan 8.270 nan 0.000 0.553 233 D N 0.822 121.218 120.400 -0.007 0.000 2.453 233 D HA 0.280 4.918 4.640 -0.002 0.000 0.238 233 D C -1.822 174.500 176.300 0.037 0.000 1.088 233 D CA -2.176 51.834 54.000 0.016 0.000 0.854 233 D CB 2.010 42.833 40.800 0.039 0.000 1.076 233 D HN -0.211 nan 8.370 nan 0.000 0.533 234 P HA -0.113 nan 4.420 nan 0.000 0.219 234 P C 0.998 178.269 177.300 -0.049 0.000 1.146 234 P CA 0.828 63.917 63.100 -0.017 0.000 0.808 234 P CB 0.236 31.918 31.700 -0.030 0.000 0.779 235 R N -0.444 119.983 120.500 -0.122 0.000 2.189 235 R HA 0.095 4.434 4.340 -0.002 0.000 0.223 235 R C 1.529 177.762 176.300 -0.111 0.000 1.092 235 R CA 1.199 57.080 56.100 -0.364 0.000 0.989 235 R CB -0.640 29.068 30.300 -0.987 0.000 0.876 235 R HN 0.129 nan 8.270 nan 0.000 0.457 236 A N 0.751 123.670 122.820 0.166 0.000 2.462 236 A HA 0.422 4.740 4.320 -0.002 0.000 0.261 236 A C 1.764 179.418 177.584 0.117 0.000 1.323 236 A CA 0.306 52.504 52.037 0.268 0.000 0.913 236 A CB -0.012 19.209 19.000 0.368 0.000 1.028 236 A HN 0.270 nan 8.150 nan 0.000 0.511 237 A N 0.655 123.519 122.820 0.072 0.000 1.898 237 A HA -0.055 4.263 4.320 -0.002 0.000 0.216 237 A C 1.634 179.248 177.584 0.050 0.000 1.181 237 A CA 1.269 53.333 52.037 0.046 0.000 0.620 237 A CB -0.173 18.843 19.000 0.026 0.000 0.819 237 A HN 0.395 nan 8.150 nan 0.000 0.442 238 K N -0.272 120.171 120.400 0.072 0.000 2.811 238 K HA 0.403 4.722 4.320 -0.002 0.000 0.217 238 K C 0.358 177.047 176.600 0.148 0.000 1.115 238 K CA 0.306 56.651 56.287 0.096 0.000 1.179 238 K CB -0.162 32.392 32.500 0.089 0.000 0.994 238 K HN 0.669 nan 8.250 nan 0.000 0.464 239 G N 1.569 110.403 108.800 0.056 0.000 2.796 239 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.571 239 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.571 239 G C -0.508 174.335 174.900 -0.094 0.000 1.370 239 G CA -0.373 44.659 45.100 -0.113 0.000 0.856 239 G HN 0.376 nan 8.290 nan 0.000 0.538 240 I N -3.486 116.870 120.570 -0.357 0.000 3.102 240 I HA 0.811 4.979 4.170 -0.002 0.000 0.310 240 I C -1.321 174.570 176.117 -0.377 0.000 1.246 240 I CA -1.732 59.431 61.300 -0.230 0.000 0.979 240 I CB 2.210 40.075 38.000 -0.224 0.000 1.267 240 I HN 0.570 nan 8.210 nan 0.000 0.451 241 Y N 1.111 121.445 120.300 0.056 0.000 2.328 241 Y HA 0.493 5.041 4.550 -0.003 0.000 0.337 241 Y C 0.180 176.108 175.900 0.046 0.000 0.966 241 Y CA -0.669 57.483 58.100 0.087 0.000 1.136 241 Y CB 2.093 40.635 38.460 0.136 0.000 1.170 241 Y HN 0.473 nan 8.280 nan 0.000 0.470 242 T N 5.676 120.316 114.554 0.144 0.000 2.780 242 T HA 0.484 4.833 4.350 -0.002 0.000 0.294 242 T C -0.068 174.695 174.700 0.105 0.000 0.949 242 T CA -0.254 61.889 62.100 0.071 0.000 1.074 242 T CB -0.072 68.790 68.868 -0.011 0.000 0.910 242 T HN 0.376 nan 8.240 nan 0.000 0.501 243 I N 4.209 124.823 120.570 0.073 0.000 2.362 243 I HA 0.318 4.487 4.170 -0.002 0.000 0.289 243 I C -0.005 176.163 176.117 0.086 0.000 0.994 243 I CA -0.876 60.503 61.300 0.133 0.000 1.158 243 I CB 1.155 39.249 38.000 0.157 0.000 1.315 243 I HN 0.482 nan 8.210 nan 0.000 0.451 244 H N 5.708 124.956 119.070 0.297 0.000 2.511 244 H HA 0.501 5.056 4.556 -0.002 0.000 0.328 244 H C -0.882 174.666 175.328 0.368 0.000 1.044 244 H CA -0.478 55.739 56.048 0.282 0.000 1.212 244 H CB 2.479 32.337 29.762 0.160 0.000 1.428 244 H HN 0.219 nan 8.280 nan 0.000 0.483 245 V N 2.362 122.521 119.914 0.409 0.000 2.487 245 V HA 0.472 4.590 4.120 -0.002 0.000 0.298 245 V C 0.018 176.267 176.094 0.259 0.000 1.028 245 V CA -0.898 61.591 62.300 0.315 0.000 0.860 245 V CB 1.633 33.578 31.823 0.203 0.000 0.991 245 V HN 0.885 nan 8.190 nan 0.000 0.427 246 A N 3.333 126.309 122.820 0.260 0.000 2.316 246 A HA 0.725 5.044 4.320 -0.002 0.000 0.324 246 A C -0.015 177.647 177.584 0.130 0.000 1.375 246 A CA -0.268 51.858 52.037 0.148 0.000 0.882 246 A CB 0.953 20.084 19.000 0.218 0.000 1.152 246 A HN 0.680 nan 8.150 nan 0.000 0.512 247 S N 1.584 117.332 115.700 0.081 0.000 2.525 247 S HA 0.717 5.185 4.470 -0.002 0.000 0.290 247 S C -0.867 173.859 174.600 0.210 0.000 1.152 247 S CA -0.370 57.892 58.200 0.103 0.000 1.072 247 S CB 0.805 64.007 63.200 0.002 0.000 1.027 247 S HN 0.971 nan 8.310 nan 0.000 0.500 248 L N 4.713 126.076 121.223 0.232 0.000 2.490 248 L HA 0.681 5.019 4.340 -0.002 0.000 0.261 248 L C -0.102 176.899 176.870 0.218 0.000 1.232 248 L CA 0.862 55.848 54.840 0.243 0.000 0.892 248 L CB 0.519 42.656 42.059 0.131 0.000 1.085 248 L HN 0.951 nan 8.230 nan 0.000 0.491 249 G N 2.545 111.541 108.800 0.326 0.000 2.291 249 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.249 249 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.249 249 G C -0.661 174.276 174.900 0.062 0.000 1.340 249 G CA -0.057 45.130 45.100 0.145 0.000 1.017 249 G HN 0.618 nan 8.290 nan 0.000 0.470 250 N N -0.291 118.428 118.700 0.032 0.000 2.234 250 N HA 0.419 5.157 4.740 -0.002 0.000 0.227 250 N C 0.454 175.960 175.510 -0.007 0.000 1.151 250 N CA 0.604 53.648 53.050 -0.010 0.000 0.865 250 N CB 1.250 39.741 38.487 0.006 0.000 1.066 250 N HN 0.546 nan 8.380 nan 0.000 0.515 251 S N 0.607 116.314 115.700 0.012 0.000 2.592 251 S HA 0.363 4.832 4.470 -0.002 0.000 0.271 251 S C -0.051 174.530 174.600 -0.032 0.000 1.326 251 S CA -0.566 57.654 58.200 0.032 0.000 1.024 251 S CB 0.610 63.834 63.200 0.040 0.000 0.921 251 S HN 0.267 nan 8.310 nan 0.000 0.527 252 R N 1.284 121.767 120.500 -0.028 0.000 2.740 252 R HA 0.610 4.949 4.340 -0.002 0.000 0.282 252 R C -1.372 174.921 176.300 -0.010 0.000 0.969 252 R CA -0.670 55.352 56.100 -0.130 0.000 0.918 252 R CB 1.671 31.677 30.300 -0.489 0.000 1.175 252 R HN 0.567 nan 8.270 nan 0.000 0.464 253 C N 3.400 122.682 119.300 -0.030 0.000 2.397 253 C HA 0.649 5.107 4.460 -0.002 0.000 0.325 253 C C -0.537 174.413 174.990 -0.067 0.000 1.201 253 C CA -0.354 58.660 59.018 -0.005 0.000 1.377 253 C CB 0.511 28.247 27.740 -0.007 0.000 2.038 253 C HN 0.676 nan 8.230 nan 0.000 0.457 254 V N 4.712 124.586 119.914 -0.066 0.000 2.864 254 V HA 0.804 4.923 4.120 -0.002 0.000 0.314 254 V C -1.040 174.958 176.094 -0.160 0.000 1.073 254 V CA -0.816 61.389 62.300 -0.158 0.000 0.956 254 V CB 1.760 33.476 31.823 -0.179 0.000 1.023 254 V HN 0.763 nan 8.190 nan 0.000 0.435 255 L N 3.095 124.188 121.223 -0.216 0.000 2.287 255 L HA 0.592 4.931 4.340 -0.002 0.000 0.287 255 L C -0.114 176.676 176.870 -0.134 0.000 1.022 255 L CA -0.321 54.412 54.840 -0.178 0.000 0.814 255 L CB 1.204 43.119 42.059 -0.239 0.000 1.217 255 L HN 0.966 nan 8.230 nan 0.000 0.420 256 K N 3.464 123.810 120.400 -0.089 0.000 2.281 256 K HA 0.413 4.732 4.320 -0.002 0.000 0.272 256 K C -0.914 175.673 176.600 -0.022 0.000 1.048 256 K CA -0.141 56.115 56.287 -0.053 0.000 0.898 256 K CB 1.029 33.512 32.500 -0.027 0.000 1.128 256 K HN 0.585 nan 8.250 nan 0.000 0.460 257 S N 3.590 119.286 115.700 -0.007 0.000 2.406 257 S HA 0.462 4.931 4.470 -0.002 0.000 0.224 257 S C 0.257 174.881 174.600 0.041 0.000 1.426 257 S CA 0.403 58.624 58.200 0.035 0.000 1.179 257 S CB 0.211 63.444 63.200 0.056 0.000 1.042 257 S HN 1.077 nan 8.310 nan 0.000 0.479 258 G N 4.696 113.521 108.800 0.042 0.000 2.536 258 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.280 258 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.280 258 G C 0.316 175.231 174.900 0.024 0.000 1.152 258 G CA -0.158 44.964 45.100 0.037 0.000 0.970 258 G HN 0.546 nan 8.290 nan 0.000 0.549 259 R N 2.208 122.719 120.500 0.018 0.000 2.426 259 R HA 0.270 4.608 4.340 -0.002 0.000 0.263 259 R C 1.014 177.316 176.300 0.004 0.000 0.961 259 R CA 1.079 57.185 56.100 0.010 0.000 1.086 259 R CB -0.701 29.604 30.300 0.008 0.000 1.186 259 R HN 0.912 nan 8.270 nan 0.000 0.537 260 T N -2.425 112.131 114.554 0.003 0.000 2.885 260 T HA 0.828 5.176 4.350 -0.002 0.000 0.285 260 T C -0.390 174.290 174.700 -0.033 0.000 1.019 260 T CA -0.867 61.228 62.100 -0.010 0.000 1.010 260 T CB 2.687 71.556 68.868 0.003 0.000 1.022 260 T HN 0.060 nan 8.240 nan 0.000 0.466 261 A N 2.805 125.586 122.820 -0.066 0.000 2.486 261 A HA 0.843 5.162 4.320 -0.002 0.000 0.300 261 A C -0.615 176.863 177.584 -0.178 0.000 1.048 261 A CA -1.164 50.803 52.037 -0.117 0.000 0.696 261 A CB 1.044 19.969 19.000 -0.125 0.000 1.278 261 A HN 1.353 nan 8.150 nan 0.000 0.405 262 I N -0.912 119.525 120.570 -0.223 0.000 2.686 262 I HA 0.534 4.703 4.170 -0.002 0.000 0.295 262 I C -0.610 175.304 176.117 -0.338 0.000 1.114 262 I CA -0.843 60.303 61.300 -0.256 0.000 1.038 262 I CB 1.763 39.683 38.000 -0.134 0.000 1.238 262 I HN 0.618 nan 8.210 nan 0.000 0.420 263 H N 4.937 123.899 119.070 -0.180 0.000 2.771 263 H HA 0.295 4.849 4.556 -0.002 0.000 0.364 263 H C 0.397 175.550 175.328 -0.293 0.000 1.133 263 H CA 0.231 56.152 56.048 -0.213 0.000 1.423 263 H CB 2.230 31.871 29.762 -0.202 0.000 1.425 263 H HN 0.659 nan 8.280 nan 0.000 0.606 264 L N 0.761 121.874 121.223 -0.184 0.000 2.731 264 L HA 0.101 4.439 4.340 -0.002 0.000 0.240 264 L C 0.278 177.112 176.870 -0.059 0.000 1.120 264 L CA 0.131 54.747 54.840 -0.372 0.000 0.913 264 L CB 0.389 42.192 42.059 -0.426 0.000 1.213 264 L HN 0.496 nan 8.230 nan 0.000 0.515 265 S N -1.835 113.841 115.700 -0.038 0.000 2.615 265 S HA 0.444 4.913 4.470 -0.002 0.000 0.269 265 S C -0.542 173.979 174.600 -0.131 0.000 1.161 265 S CA -0.685 57.489 58.200 -0.043 0.000 0.817 265 S CB 2.036 65.203 63.200 -0.054 0.000 1.131 265 S HN -0.087 nan 8.310 nan 0.000 0.467 266 T N 3.444 117.883 114.554 -0.191 0.000 2.743 266 T HA 0.550 4.898 4.350 -0.002 0.000 0.292 266 T C -2.738 171.735 174.700 -0.377 0.000 0.972 266 T CA -1.192 60.760 62.100 -0.245 0.000 0.967 266 T CB 0.931 69.684 68.868 -0.191 0.000 0.926 266 T HN 0.526 nan 8.240 nan 0.000 0.459 267 P HA 0.077 nan 4.420 nan 0.000 0.267 267 P C -0.585 176.582 177.300 -0.223 0.000 1.209 267 P CA -0.244 62.704 63.100 -0.253 0.000 0.763 267 P CB 0.166 31.770 31.700 -0.160 0.000 0.816 268 H N 1.385 120.429 119.070 -0.044 0.000 3.216 268 H HA 0.219 4.774 4.556 -0.002 0.000 0.263 268 H C 0.441 175.746 175.328 -0.038 0.000 1.601 268 H CA 0.285 56.309 56.048 -0.040 0.000 1.509 268 H CB -0.273 29.465 29.762 -0.040 0.000 1.759 268 H HN 0.310 nan 8.280 nan 0.000 0.533 269 T N 0.182 114.762 114.554 0.042 0.000 2.864 269 T HA 0.381 4.730 4.350 -0.002 0.000 0.289 269 T C 1.259 175.932 174.700 -0.045 0.000 1.082 269 T CA -0.319 61.780 62.100 -0.002 0.000 1.009 269 T CB 1.623 70.468 68.868 -0.038 0.000 1.234 269 T HN 0.483 nan 8.240 nan 0.000 0.526 270 A N 0.410 123.160 122.820 -0.118 0.000 2.216 270 A HA 0.048 4.366 4.320 -0.002 0.000 0.214 270 A C 1.980 179.414 177.584 -0.250 0.000 1.160 270 A CA 1.059 52.897 52.037 -0.332 0.000 0.725 270 A CB -0.704 17.959 19.000 -0.562 0.000 0.784 270 A HN 0.592 nan 8.150 nan 0.000 0.472 271 S N 0.377 115.992 115.700 -0.142 0.000 2.562 271 S HA 0.050 4.518 4.470 -0.002 0.000 0.221 271 S C 0.670 175.233 174.600 -0.063 0.000 0.975 271 S CA 0.209 58.347 58.200 -0.103 0.000 0.918 271 S CB -0.027 63.121 63.200 -0.088 0.000 0.772 271 S HN 0.538 nan 8.310 nan 0.000 0.531 272 S N 1.504 117.171 115.700 -0.056 0.000 2.475 272 S HA 0.191 4.660 4.470 -0.002 0.000 0.281 272 S C 0.661 175.262 174.600 0.001 0.000 1.198 272 S CA -0.643 57.550 58.200 -0.010 0.000 1.063 272 S CB 0.756 63.957 63.200 0.002 0.000 0.972 272 S HN 0.420 nan 8.310 nan 0.000 0.486 273 H N 2.699 121.755 119.070 -0.023 0.000 2.547 273 H HA 0.108 4.663 4.556 -0.002 0.000 0.272 273 H C 1.672 177.029 175.328 0.048 0.000 0.989 273 H CA 0.820 56.871 56.048 0.005 0.000 1.214 273 H CB 0.260 30.028 29.762 0.009 0.000 1.389 273 H HN 0.458 nan 8.280 nan 0.000 0.577 274 K N 0.928 121.342 120.400 0.024 0.000 2.067 274 K HA -0.066 4.252 4.320 -0.002 0.000 0.203 274 K C 1.757 178.359 176.600 0.003 0.000 1.048 274 K CA 0.633 56.925 56.287 0.009 0.000 0.954 274 K CB 0.298 32.813 32.500 0.025 0.000 0.737 274 K HN 0.288 nan 8.250 nan 0.000 0.444 275 E N 0.616 120.825 120.200 0.016 0.000 2.107 275 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 275 E C 2.164 178.800 176.600 0.059 0.000 0.982 275 E CA 0.703 57.130 56.400 0.045 0.000 0.809 275 E CB -0.077 29.665 29.700 0.070 0.000 0.756 275 E HN 0.236 nan 8.360 nan 0.000 0.459 276 R N -0.119 120.360 120.500 -0.034 0.000 2.096 276 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 276 R C 2.461 178.747 176.300 -0.023 0.000 1.127 276 R CA 1.085 57.135 56.100 -0.083 0.000 0.968 276 R CB -0.110 30.032 30.300 -0.264 0.000 0.861 276 R HN 0.229 nan 8.270 nan 0.000 0.440 277 H N 0.236 119.187 119.070 -0.198 0.000 2.326 277 H HA -0.095 4.460 4.556 -0.002 0.000 0.301 277 H C 2.098 177.397 175.328 -0.048 0.000 1.081 277 H CA 1.835 57.783 56.048 -0.167 0.000 1.334 277 H CB 0.100 29.715 29.762 -0.246 0.000 1.385 277 H HN 0.149 nan 8.280 nan 0.000 0.504 278 R N 0.333 120.909 120.500 0.126 0.000 2.082 278 R HA -0.125 4.213 4.340 -0.002 0.000 0.234 278 R C 2.413 178.745 176.300 0.055 0.000 1.136 278 R CA 1.929 58.079 56.100 0.083 0.000 0.935 278 R CB -0.381 29.946 30.300 0.044 0.000 0.842 278 R HN 0.098 nan 8.270 nan 0.000 0.430 279 V N 1.233 121.188 119.914 0.068 0.000 2.255 279 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 279 V C 2.441 178.530 176.094 -0.008 0.000 1.051 279 V CA 2.170 64.476 62.300 0.010 0.000 1.018 279 V CB -0.597 31.216 31.823 -0.017 0.000 0.641 279 V HN 0.488 nan 8.190 nan 0.000 0.445 280 Q N -0.563 119.267 119.800 0.050 0.000 2.119 280 Q HA -0.129 4.209 4.340 -0.002 0.000 0.201 280 Q C 2.380 178.364 176.000 -0.027 0.000 0.972 280 Q CA 1.565 57.371 55.803 0.006 0.000 0.847 280 Q CB -0.375 28.368 28.738 0.008 0.000 0.903 280 Q HN 0.691 nan 8.270 nan 0.000 0.433 281 A N 1.027 123.833 122.820 -0.024 0.000 1.930 281 A HA -0.046 4.272 4.320 -0.002 0.000 0.217 281 A C 2.130 179.721 177.584 0.010 0.000 1.175 281 A CA 1.419 53.457 52.037 0.001 0.000 0.627 281 A CB -0.508 18.535 19.000 0.070 0.000 0.815 281 A HN 0.360 nan 8.150 nan 0.000 0.443 282 A N -1.894 120.931 122.820 0.009 0.000 2.252 282 A HA 0.407 4.726 4.320 -0.002 0.000 0.207 282 A C 1.757 179.340 177.584 -0.002 0.000 1.194 282 A CA 1.238 53.279 52.037 0.007 0.000 0.809 282 A CB -0.957 18.047 19.000 0.006 0.000 0.814 282 A HN 1.836 nan 8.150 nan 0.000 0.482 283 G N -1.917 106.878 108.800 -0.009 0.000 2.213 283 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.226 283 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.226 283 G C 0.872 175.757 174.900 -0.025 0.000 0.992 283 G CA 0.120 45.213 45.100 -0.011 0.000 0.632 283 G HN 1.492 nan 8.290 nan 0.000 0.511 284 G N -0.651 108.118 108.800 -0.052 0.000 2.562 284 G HA2 0.491 4.449 3.960 -0.002 0.000 0.233 284 G HA3 0.491 4.449 3.960 -0.002 0.000 0.233 284 G C -0.132 174.682 174.900 -0.144 0.000 1.266 284 G CA 0.675 45.702 45.100 -0.121 0.000 0.852 284 G HN 1.143 nan 8.290 nan 0.000 0.581 285 V N 2.435 122.233 119.914 -0.193 0.000 2.419 285 V HA 0.293 4.411 4.120 -0.002 0.000 0.287 285 V C -0.548 175.440 176.094 -0.176 0.000 1.017 285 V CA -0.629 61.601 62.300 -0.116 0.000 0.844 285 V CB 0.705 32.512 31.823 -0.027 0.000 1.011 285 V HN 0.566 nan 8.190 nan 0.000 0.429 286 F N 2.339 122.258 119.950 -0.052 0.000 2.410 286 F HA 0.633 5.159 4.527 -0.002 0.000 0.334 286 F C 0.890 176.666 175.800 -0.040 0.000 1.134 286 F CA 0.371 58.332 58.000 -0.065 0.000 1.227 286 F CB 1.467 40.424 39.000 -0.071 0.000 1.194 286 F HN 0.399 nan 8.300 nan 0.000 0.571 287 T N 0.679 115.325 114.554 0.153 0.000 3.012 287 T HA 0.217 4.566 4.350 -0.002 0.000 0.330 287 T C -0.912 173.827 174.700 0.065 0.000 1.321 287 T CA -0.661 61.491 62.100 0.086 0.000 1.067 287 T CB 1.062 69.963 68.868 0.054 0.000 1.235 287 T HN 0.534 nan 8.240 nan 0.000 0.479 288 T N 3.297 117.879 114.554 0.046 0.000 2.769 288 T HA 0.461 4.810 4.350 -0.002 0.000 0.293 288 T C -0.379 174.340 174.700 0.032 0.000 0.931 288 T CA -0.038 62.081 62.100 0.033 0.000 1.139 288 T CB -0.044 68.837 68.868 0.021 0.000 0.881 288 T HN 0.387 nan 8.240 nan 0.000 0.532 289 V N 5.435 125.369 119.914 0.034 0.000 2.483 289 V HA 0.361 4.480 4.120 -0.002 0.000 0.297 289 V C 0.463 176.578 176.094 0.034 0.000 1.027 289 V CA -1.071 61.251 62.300 0.036 0.000 0.855 289 V CB 1.383 33.232 31.823 0.045 0.000 0.995 289 V HN 0.956 nan 8.190 nan 0.000 0.424 290 N N 4.041 122.759 118.700 0.030 0.000 2.705 290 N HA -0.207 4.532 4.740 -0.002 0.000 0.255 290 N C 1.136 176.660 175.510 0.023 0.000 1.008 290 N CA 1.825 54.892 53.050 0.027 0.000 0.742 290 N CB -0.922 37.585 38.487 0.033 0.000 0.906 290 N HN 1.599 nan 8.380 nan 0.000 0.541 291 G N -1.069 107.742 108.800 0.019 0.000 2.245 291 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.264 291 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.264 291 G C -0.081 174.826 174.900 0.011 0.000 0.985 291 G CA 0.844 45.952 45.100 0.013 0.000 0.625 291 G HN 0.838 nan 8.290 nan 0.000 0.536 292 E N -0.358 119.852 120.200 0.017 0.000 2.195 292 E HA 0.642 4.991 4.350 -0.002 0.000 0.271 292 E C -0.677 175.933 176.600 0.017 0.000 0.923 292 E CA -1.161 55.247 56.400 0.014 0.000 0.790 292 E CB 1.163 30.874 29.700 0.019 0.000 1.155 292 E HN 0.220 nan 8.360 nan 0.000 0.402 293 L N 5.301 126.530 121.223 0.010 0.000 2.261 293 L HA 0.340 4.679 4.340 -0.002 0.000 0.289 293 L C -1.715 175.192 176.870 0.062 0.000 1.059 293 L CA -0.150 54.708 54.840 0.030 0.000 0.816 293 L CB 0.411 42.466 42.059 -0.007 0.000 1.191 293 L HN 0.483 nan 8.230 nan 0.000 0.431 294 L N 5.087 126.353 121.223 0.072 0.000 2.342 294 L HA 0.473 4.811 4.340 -0.002 0.000 0.271 294 L C -0.289 176.574 176.870 -0.010 0.000 1.008 294 L CA -0.560 54.296 54.840 0.026 0.000 0.818 294 L CB 1.600 43.640 42.059 -0.032 0.000 1.296 294 L HN 0.452 nan 8.230 nan 0.000 0.427 295 L N 2.879 123.994 121.223 -0.179 0.000 2.477 295 L HA 0.316 4.655 4.340 -0.002 0.000 0.272 295 L C 1.217 177.730 176.870 -0.595 0.000 1.157 295 L CA 0.797 55.289 54.840 -0.579 0.000 0.889 295 L CB 0.221 41.829 42.059 -0.751 0.000 1.158 295 L HN 0.941 nan 8.230 nan 0.000 0.473 296 G N 3.030 111.598 108.800 -0.387 0.000 2.175 296 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.265 296 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.265 296 G C 0.945 175.853 174.900 0.014 0.000 0.979 296 G CA 0.339 45.395 45.100 -0.074 0.000 0.663 296 G HN 1.804 nan 8.290 nan 0.000 0.533 297 G N -2.817 105.952 108.800 -0.051 0.000 2.179 297 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.257 297 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.257 297 G C 0.900 175.825 174.900 0.041 0.000 1.010 297 G CA 1.353 46.462 45.100 0.016 0.000 0.736 297 G HN 1.579 nan 8.290 nan 0.000 0.513 298 V N -1.342 118.563 119.914 -0.015 0.000 3.102 298 V HA 0.202 4.321 4.120 -0.002 0.000 0.225 298 V C 1.262 177.325 176.094 -0.052 0.000 1.301 298 V CA 0.940 63.297 62.300 0.094 0.000 1.308 298 V CB 0.737 32.732 31.823 0.288 0.000 1.129 298 V HN 0.281 nan 8.190 nan 0.000 0.502 299 V N 4.534 124.235 119.914 -0.356 0.000 2.432 299 V HA 0.347 4.465 4.120 -0.002 0.000 0.271 299 V C -1.948 173.877 176.094 -0.449 0.000 1.046 299 V CA -1.366 60.561 62.300 -0.622 0.000 0.945 299 V CB 0.838 32.289 31.823 -0.620 0.000 0.992 299 V HN 0.345 nan 8.190 nan 0.000 0.471 303 R N 0.544 120.992 120.500 -0.087 0.000 2.566 303 R HA 0.862 5.201 4.340 -0.002 0.000 0.271 303 R C -1.421 174.824 176.300 -0.092 0.000 1.071 303 R CA -0.240 55.771 56.100 -0.149 0.000 0.915 303 R CB 2.331 32.422 30.300 -0.347 0.000 1.228 303 R HN 0.501 nan 8.270 nan 0.000 0.449 304 A N 2.004 124.751 122.820 -0.121 0.000 2.441 304 A HA 0.468 4.787 4.320 -0.002 0.000 0.295 304 A C -1.981 175.524 177.584 -0.132 0.000 0.992 304 A CA -0.843 51.142 52.037 -0.086 0.000 0.603 304 A CB 0.546 19.536 19.000 -0.017 0.000 1.385 304 A HN 0.481 nan 8.150 nan 0.000 0.470 305 F N 0.903 120.882 119.950 0.048 0.000 2.385 305 F HA 0.552 5.077 4.527 -0.003 0.000 0.336 305 F C 1.419 177.102 175.800 -0.195 0.000 1.100 305 F CA 1.426 59.411 58.000 -0.024 0.000 1.116 305 F CB 1.770 40.789 39.000 0.031 0.000 1.166 305 F HN 1.738 nan 8.300 nan 0.000 0.511 306 G N 0.850 109.454 108.800 -0.326 0.000 2.509 306 G HA2 -0.279 3.679 3.960 -0.002 0.000 0.256 306 G HA3 -0.279 3.679 3.960 -0.002 0.000 0.256 306 G C 0.279 174.621 174.900 -0.929 0.000 1.152 306 G CA -0.373 44.081 45.100 -1.077 0.000 0.951 306 G HN 1.135 nan 8.290 nan 0.000 0.559 307 S N -0.452 115.017 115.700 -0.385 0.000 3.462 307 S HA -0.263 4.206 4.470 -0.002 0.000 0.370 307 S C 1.158 175.774 174.600 0.025 0.000 1.028 307 S CA 1.584 59.786 58.200 0.004 0.000 1.119 307 S CB -1.517 61.770 63.200 0.146 0.000 0.906 307 S HN 1.048 nan 8.310 nan 0.000 0.471 308 F N 0.870 120.889 119.950 0.116 0.000 2.411 308 F HA -0.155 4.371 4.527 -0.002 0.000 0.299 308 F C 2.148 177.930 175.800 -0.030 0.000 1.077 308 F CA 0.704 58.732 58.000 0.045 0.000 1.439 308 F CB -0.127 38.875 39.000 0.003 0.000 1.085 308 F HN 0.285 nan 8.300 nan 0.000 0.564 309 D N -0.470 119.946 120.400 0.027 0.000 2.348 309 D HA -0.098 4.540 4.640 -0.002 0.000 0.216 309 D C 1.314 177.270 176.300 -0.573 0.000 0.970 309 D CA 1.132 54.942 54.000 -0.317 0.000 0.889 309 D CB -0.142 40.333 40.800 -0.541 0.000 0.912 309 D HN 0.326 nan 8.370 nan 0.000 0.524 310 F N -0.142 119.834 119.950 0.044 0.000 2.706 310 F HA 0.223 4.748 4.527 -0.002 0.000 0.313 310 F C 1.152 176.965 175.800 0.022 0.000 1.096 310 F CA -0.544 57.457 58.000 0.003 0.000 1.219 310 F CB 0.463 39.438 39.000 -0.042 0.000 1.051 310 F HN -0.389 nan 8.300 nan 0.000 0.568 311 K N 0.931 121.452 120.400 0.201 0.000 2.140 311 K HA 0.130 4.448 4.320 -0.002 0.000 0.237 311 K C 1.030 177.697 176.600 0.112 0.000 1.045 311 K CA -0.252 56.147 56.287 0.187 0.000 0.896 311 K CB 0.331 33.024 32.500 0.322 0.000 1.122 311 K HN -0.157 nan 8.250 nan 0.000 0.503 312 K N 0.638 121.093 120.400 0.092 0.000 2.630 312 K HA 0.012 4.330 4.320 -0.002 0.000 0.204 312 K C 1.040 177.657 176.600 0.029 0.000 1.024 312 K CA 0.238 56.554 56.287 0.049 0.000 1.157 312 K CB -0.614 31.912 32.500 0.043 0.000 0.899 312 K HN 0.711 nan 8.250 nan 0.000 0.501 313 G N 0.270 109.094 108.800 0.039 0.000 2.957 313 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.207 313 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.207 313 G C 0.911 175.792 174.900 -0.033 0.000 1.389 313 G CA 1.242 46.338 45.100 -0.006 0.000 0.796 313 G HN 0.513 nan 8.290 nan 0.000 0.704 314 G N -2.112 106.666 108.800 -0.036 0.000 3.855 314 G HA2 0.036 3.994 3.960 -0.002 0.000 0.212 314 G HA3 0.036 3.994 3.960 -0.002 0.000 0.212 314 G C 1.350 176.226 174.900 -0.041 0.000 1.544 314 G CA 1.081 46.157 45.100 -0.040 0.000 0.913 314 G HN 0.477 nan 8.290 nan 0.000 0.691 315 Q N 0.305 120.076 119.800 -0.048 0.000 2.062 315 Q HA -0.046 4.293 4.340 -0.002 0.000 0.209 315 Q C 2.216 178.187 176.000 -0.047 0.000 0.996 315 Q CA 2.339 58.112 55.803 -0.049 0.000 0.859 315 Q CB -0.503 28.200 28.738 -0.058 0.000 0.920 315 Q HN 0.402 nan 8.270 nan 0.000 0.415 316 G N 0.420 109.186 108.800 -0.057 0.000 3.088 316 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.212 316 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.212 316 G C -0.373 174.507 174.900 -0.033 0.000 1.173 316 G CA 0.220 45.291 45.100 -0.049 0.000 0.779 316 G HN 0.513 nan 8.290 nan 0.000 0.540 317 K N -0.389 119.993 120.400 -0.031 0.000 3.356 317 K HA -0.238 4.080 4.320 -0.002 0.000 0.270 317 K C -0.333 176.259 176.600 -0.013 0.000 0.901 317 K CA -0.006 56.269 56.287 -0.021 0.000 0.688 317 K CB -1.981 30.508 32.500 -0.018 0.000 1.460 317 K HN 0.166 nan 8.250 nan 0.000 0.458 318 L N 2.040 123.256 121.223 -0.013 0.000 2.525 318 L HA -0.058 4.280 4.340 -0.002 0.000 0.278 318 L C 1.709 178.583 176.870 0.006 0.000 1.218 318 L CA 0.833 55.672 54.840 -0.001 0.000 0.878 318 L CB 0.750 42.814 42.059 0.008 0.000 1.127 318 L HN 0.343 nan 8.230 nan 0.000 0.492 319 Q N 3.274 123.079 119.800 0.007 0.000 2.360 319 Q HA 0.124 4.463 4.340 -0.002 0.000 0.202 319 Q C -0.571 175.437 176.000 0.014 0.000 0.915 319 Q CA 0.323 56.131 55.803 0.009 0.000 0.943 319 Q CB 0.493 29.235 28.738 0.006 0.000 1.064 319 Q HN 0.667 nan 8.270 nan 0.000 0.511 320 Q N -0.039 119.772 119.800 0.019 0.000 2.438 320 Q HA 0.178 4.517 4.340 -0.002 0.000 0.272 320 Q C -1.695 174.323 176.000 0.030 0.000 0.994 320 Q CA -0.726 55.090 55.803 0.021 0.000 0.887 320 Q CB 1.344 30.092 28.738 0.016 0.000 1.432 320 Q HN -0.066 nan 8.270 nan 0.000 0.392 321 D N 2.221 122.642 120.400 0.034 0.000 2.451 321 D HA 0.007 4.645 4.640 -0.002 0.000 0.254 321 D C 0.682 177.000 176.300 0.029 0.000 1.204 321 D CA 0.547 54.574 54.000 0.046 0.000 0.896 321 D CB 0.827 41.652 40.800 0.041 0.000 1.136 321 D HN 0.460 nan 8.370 nan 0.000 0.499 322 L N 2.033 123.286 121.223 0.051 0.000 2.095 322 L HA -0.009 4.330 4.340 -0.002 0.000 0.204 322 L C 0.819 177.665 176.870 -0.040 0.000 1.080 322 L CA 0.722 55.567 54.840 0.007 0.000 0.759 322 L CB 0.090 42.185 42.059 0.059 0.000 0.914 322 L HN 0.170 nan 8.230 nan 0.000 0.439 323 V N 0.066 119.981 119.914 0.001 0.000 2.394 323 V HA 0.170 4.288 4.120 -0.002 0.000 0.282 323 V C 0.195 176.273 176.094 -0.026 0.000 1.031 323 V CA -0.155 62.116 62.300 -0.049 0.000 0.881 323 V CB 1.557 33.361 31.823 -0.033 0.000 0.982 323 V HN 0.130 nan 8.190 nan 0.000 0.451 324 S N 3.659 119.314 115.700 -0.074 0.000 2.578 324 S HA 0.667 5.135 4.470 -0.002 0.000 0.283 324 S C 0.683 175.222 174.600 -0.102 0.000 1.195 324 S CA 0.099 58.253 58.200 -0.076 0.000 1.050 324 S CB 1.592 64.723 63.200 -0.115 0.000 1.012 324 S HN 0.941 nan 8.310 nan 0.000 0.511 325 A N 3.838 126.626 122.820 -0.053 0.000 2.535 325 A HA 0.407 4.726 4.320 -0.002 0.000 0.273 325 A C 0.094 177.669 177.584 -0.014 0.000 1.267 325 A CA -0.214 51.782 52.037 -0.068 0.000 0.940 325 A CB 0.131 19.161 19.000 0.051 0.000 1.101 325 A HN 0.596 nan 8.150 nan 0.000 0.521 326 V N 3.944 123.809 119.914 -0.081 0.000 2.389 326 V HA 0.249 4.368 4.120 -0.002 0.000 0.264 326 V C -2.077 173.874 176.094 -0.239 0.000 1.049 326 V CA -1.758 60.474 62.300 -0.113 0.000 0.932 326 V CB 1.386 33.153 31.823 -0.093 0.000 1.011 326 V HN 0.383 nan 8.190 nan 0.000 0.475 327 P HA 0.191 nan 4.420 nan 0.000 0.277 327 P C -1.017 176.131 177.300 -0.252 0.000 1.240 327 P CA -0.443 62.346 63.100 -0.518 0.000 0.798 327 P CB 1.166 32.012 31.700 -1.424 0.000 0.979 328 D N 1.457 121.821 120.400 -0.060 0.000 2.428 328 D HA 0.261 4.900 4.640 -0.002 0.000 0.221 328 D C -0.651 175.660 176.300 0.019 0.000 1.123 328 D CA -0.353 53.672 54.000 0.041 0.000 0.869 328 D CB 0.118 41.043 40.800 0.208 0.000 1.032 328 D HN -0.058 nan 8.370 nan 0.000 0.506 329 V N 3.860 123.775 119.914 0.002 0.000 2.407 329 V HA 0.525 4.643 4.120 -0.002 0.000 0.278 329 V C 0.600 176.766 176.094 0.121 0.000 1.037 329 V CA -0.481 61.853 62.300 0.056 0.000 0.900 329 V CB 1.186 33.016 31.823 0.012 0.000 0.983 329 V HN 0.710 nan 8.190 nan 0.000 0.459 330 T N 0.811 115.484 114.554 0.198 0.000 2.906 330 T HA 0.704 5.053 4.350 -0.002 0.000 0.295 330 T C -0.440 174.424 174.700 0.273 0.000 1.061 330 T CA -0.717 61.520 62.100 0.229 0.000 1.000 330 T CB 2.065 71.129 68.868 0.326 0.000 1.103 330 T HN 0.488 nan 8.240 nan 0.000 0.486 331 T N 1.825 116.426 114.554 0.078 0.000 2.887 331 T HA 0.785 5.134 4.350 -0.002 0.000 0.288 331 T C -1.409 173.169 174.700 -0.203 0.000 1.021 331 T CA -0.447 61.645 62.100 -0.013 0.000 1.000 331 T CB 0.727 69.519 68.868 -0.128 0.000 1.034 331 T HN 0.577 nan 8.240 nan 0.000 0.467 332 F N 1.334 121.243 119.950 -0.068 0.000 2.654 332 F HA 0.608 5.133 4.527 -0.003 0.000 0.308 332 F C -0.994 174.771 175.800 -0.059 0.000 1.108 332 F CA -1.584 56.362 58.000 -0.089 0.000 0.957 332 F CB 1.496 40.421 39.000 -0.124 0.000 1.309 332 F HN 0.650 nan 8.300 nan 0.000 0.446 333 F N 0.754 120.767 119.950 0.105 0.000 2.522 333 F HA 0.995 5.519 4.527 -0.004 0.000 0.324 333 F C -0.632 175.119 175.800 -0.081 0.000 1.077 333 F CA -1.195 56.788 58.000 -0.030 0.000 0.944 333 F CB 1.178 40.106 39.000 -0.119 0.000 1.175 333 F HN 0.608 nan 8.300 nan 0.000 0.468 334 A N 2.062 124.926 122.820 0.073 0.000 2.386 334 A HA 0.802 5.121 4.320 -0.002 0.000 0.308 334 A C -2.016 175.602 177.584 0.057 0.000 1.128 334 A CA -0.754 51.273 52.037 -0.017 0.000 0.789 334 A CB 0.920 19.956 19.000 0.061 0.000 1.325 334 A HN 0.757 nan 8.150 nan 0.000 0.437 335 Y N -0.236 120.214 120.300 0.249 0.000 2.496 335 Y HA 0.508 5.059 4.550 0.001 0.000 0.331 335 Y C -2.207 173.826 175.900 0.223 0.000 1.140 335 Y CA -2.455 55.785 58.100 0.235 0.000 1.166 335 Y CB 0.836 39.405 38.460 0.182 0.000 1.249 335 Y HN 0.397 nan 8.280 nan 0.000 0.479 336 P HA 0.162 nan 4.420 nan 0.000 0.266 336 P C 0.544 177.928 177.300 0.139 0.000 1.195 336 P CA 1.754 65.033 63.100 0.298 0.000 0.768 336 P CB 0.623 32.474 31.700 0.251 0.000 0.838 337 G N 1.495 110.266 108.800 -0.049 0.000 2.254 337 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.225 337 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.225 337 G C 0.116 174.937 174.900 -0.132 0.000 1.003 337 G CA -0.316 44.732 45.100 -0.086 0.000 0.622 337 G HN 0.492 nan 8.290 nan 0.000 0.507 338 D N 1.883 122.238 120.400 -0.075 0.000 2.360 338 D HA 0.503 5.141 4.640 -0.002 0.000 0.242 338 D C -0.231 175.972 176.300 -0.162 0.000 1.184 338 D CA 0.331 54.296 54.000 -0.058 0.000 0.930 338 D CB 0.732 41.538 40.800 0.009 0.000 1.161 338 D HN 0.348 nan 8.370 nan 0.000 0.447 339 D N 0.809 121.152 120.400 -0.095 0.000 2.787 339 D HA 0.338 4.976 4.640 -0.002 0.000 0.246 339 D C -0.002 176.237 176.300 -0.102 0.000 1.150 339 D CA -0.407 53.532 54.000 -0.101 0.000 0.864 339 D CB 1.892 42.676 40.800 -0.027 0.000 1.481 339 D HN 0.187 nan 8.370 nan 0.000 0.509 340 I N 1.509 122.007 120.570 -0.121 0.000 2.342 340 I HA 0.185 4.354 4.170 -0.002 0.000 0.291 340 I C -0.143 175.910 176.117 -0.107 0.000 1.010 340 I CA -0.662 60.594 61.300 -0.074 0.000 1.308 340 I CB 1.396 39.409 38.000 0.021 0.000 1.400 340 I HN -0.056 nan 8.210 nan 0.000 0.488 341 V N 6.223 126.104 119.914 -0.055 0.000 2.448 341 V HA 0.787 4.906 4.120 -0.002 0.000 0.295 341 V C 0.019 176.158 176.094 0.075 0.000 1.025 341 V CA -0.371 61.904 62.300 -0.041 0.000 0.859 341 V CB 1.477 33.274 31.823 -0.043 0.000 0.988 341 V HN 0.866 nan 8.190 nan 0.000 0.431 342 A N 3.456 126.366 122.820 0.149 0.000 2.539 342 A HA 1.047 5.365 4.320 -0.002 0.000 0.296 342 A C -0.246 177.480 177.584 0.238 0.000 1.073 342 A CA -0.108 52.067 52.037 0.230 0.000 0.700 342 A CB 2.277 21.447 19.000 0.283 0.000 1.296 342 A HN 1.423 nan 8.150 nan 0.000 0.405 343 G N -0.252 108.716 108.800 0.280 0.000 2.579 343 G HA2 0.646 4.605 3.960 -0.002 0.000 0.292 343 G HA3 0.646 4.605 3.960 -0.002 0.000 0.292 343 G C -0.349 174.731 174.900 0.301 0.000 1.484 343 G CA 0.252 45.502 45.100 0.251 0.000 0.813 343 G HN 1.538 nan 8.290 nan 0.000 0.515 344 T N -1.013 113.659 114.554 0.198 0.000 2.856 344 T HA 0.442 4.790 4.350 -0.002 0.000 0.306 344 T C 1.934 176.802 174.700 0.280 0.000 1.062 344 T CA 0.805 63.015 62.100 0.184 0.000 1.083 344 T CB 1.363 70.308 68.868 0.128 0.000 0.984 344 T HN 1.742 nan 8.240 nan 0.000 0.542 345 A N 1.446 124.399 122.820 0.222 0.000 2.084 345 A HA 0.056 4.375 4.320 -0.002 0.000 0.221 345 A C 2.410 180.162 177.584 0.281 0.000 1.161 345 A CA 1.743 53.931 52.037 0.251 0.000 0.653 345 A CB -1.548 17.528 19.000 0.127 0.000 0.802 345 A HN 1.135 nan 8.150 nan 0.000 0.457 346 G N -1.079 107.828 108.800 0.179 0.000 2.534 346 G HA2 0.157 4.116 3.960 -0.002 0.000 0.217 346 G HA3 0.157 4.116 3.960 -0.002 0.000 0.217 346 G C 1.313 176.229 174.900 0.026 0.000 1.128 346 G CA 0.815 45.974 45.100 0.099 0.000 0.784 346 G HN 0.816 nan 8.290 nan 0.000 0.542 347 A N -0.396 122.409 122.820 -0.025 0.000 2.252 347 A HA 0.546 4.864 4.320 -0.002 0.000 0.207 347 A C -0.162 176.912 177.584 -0.850 0.000 1.194 347 A CA 0.036 51.817 52.037 -0.426 0.000 0.809 347 A CB -0.332 18.336 19.000 -0.553 0.000 0.814 347 A HN 0.188 nan 8.150 nan 0.000 0.482 348 F N -2.504 117.490 119.950 0.074 0.000 2.588 348 F HA 0.623 5.148 4.527 -0.003 0.000 0.310 348 F C 0.285 176.104 175.800 0.031 0.000 1.082 348 F CA -0.367 57.712 58.000 0.131 0.000 0.929 348 F CB 2.232 41.344 39.000 0.187 0.000 1.254 348 F HN -0.058 nan 8.300 nan 0.000 0.455 349 A N 1.319 124.199 122.820 0.100 0.000 3.124 349 A HA 0.254 4.573 4.320 -0.002 0.000 0.204 349 A C -0.905 176.610 177.584 -0.115 0.000 1.231 349 A CA -0.455 51.573 52.037 -0.016 0.000 1.295 349 A CB -0.898 18.056 19.000 -0.077 0.000 1.221 349 A HN 0.798 nan 8.150 nan 0.000 0.744 355 A N 1.620 124.595 122.820 0.258 0.000 1.958 355 A HA -0.057 4.261 4.320 -0.002 0.000 0.221 355 A C 2.544 180.176 177.584 0.079 0.000 1.178 355 A CA 2.762 54.884 52.037 0.142 0.000 0.642 355 A CB -0.989 18.075 19.000 0.106 0.000 0.816 355 A HN 0.602 nan 8.150 nan 0.000 0.453 356 A N 0.082 122.948 122.820 0.077 0.000 1.877 356 A HA -0.117 4.201 4.320 -0.002 0.000 0.216 356 A C 2.129 179.623 177.584 -0.149 0.000 1.186 356 A CA 1.580 53.634 52.037 0.029 0.000 0.620 356 A CB -0.646 18.433 19.000 0.131 0.000 0.822 356 A HN 0.538 nan 8.150 nan 0.000 0.443 357 I N -0.209 120.256 120.570 -0.175 0.000 2.127 357 I HA -0.316 3.853 4.170 -0.002 0.000 0.241 357 I C 3.020 179.061 176.117 -0.126 0.000 1.075 357 I CA 1.265 62.409 61.300 -0.261 0.000 1.334 357 I CB -0.629 37.418 38.000 0.079 0.000 1.040 357 I HN 0.367 nan 8.210 nan 0.000 0.405 358 A N 0.967 123.745 122.820 -0.070 0.000 1.883 358 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 358 A C 2.584 180.125 177.584 -0.072 0.000 1.186 358 A CA 2.196 54.155 52.037 -0.129 0.000 0.624 358 A CB -0.982 17.950 19.000 -0.114 0.000 0.822 358 A HN 0.464 nan 8.150 nan 0.000 0.444 359 A N -0.158 122.640 122.820 -0.036 0.000 1.883 359 A HA 0.086 4.405 4.320 -0.002 0.000 0.217 359 A C 2.559 180.141 177.584 -0.003 0.000 1.186 359 A CA 2.512 54.543 52.037 -0.011 0.000 0.624 359 A CB -1.203 17.803 19.000 0.010 0.000 0.822 359 A HN 1.178 nan 8.150 nan 0.000 0.444 360 A N -0.132 122.678 122.820 -0.018 0.000 1.883 360 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 360 A C 2.163 179.777 177.584 0.050 0.000 1.186 360 A CA 1.739 53.789 52.037 0.023 0.000 0.624 360 A CB -0.662 18.334 19.000 -0.006 0.000 0.822 360 A HN 0.524 nan 8.150 nan 0.000 0.444 361 I N -0.430 120.145 120.570 0.007 0.000 2.252 361 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 361 I C 2.929 179.069 176.117 0.039 0.000 1.102 361 I CA 0.939 62.252 61.300 0.022 0.000 1.385 361 I CB -0.378 37.608 38.000 -0.024 0.000 1.064 361 I HN 0.348 nan 8.210 nan 0.000 0.414 362 A N 0.441 123.262 122.820 0.003 0.000 2.024 362 A HA -0.167 4.152 4.320 -0.002 0.000 0.220 362 A C 2.016 179.616 177.584 0.027 0.000 1.164 362 A CA 1.560 53.600 52.037 0.005 0.000 0.643 362 A CB -0.482 18.510 19.000 -0.013 0.000 0.806 362 A HN 0.349 nan 8.150 nan 0.000 0.451 363 L N -2.363 118.885 121.223 0.042 0.000 2.567 363 L HA 0.239 4.577 4.340 -0.002 0.000 0.225 363 L C 0.452 177.343 176.870 0.037 0.000 1.119 363 L CA 0.242 55.101 54.840 0.033 0.000 0.871 363 L CB -0.699 41.377 42.059 0.028 0.000 1.036 363 L HN 0.480 nan 8.230 nan 0.000 0.459 364 Y N 1.316 121.606 120.300 -0.018 0.000 2.319 364 Y HA 0.244 4.793 4.550 -0.002 0.000 0.328 364 Y C -1.575 174.313 175.900 -0.020 0.000 1.133 364 Y CA -2.229 55.859 58.100 -0.020 0.000 1.265 364 Y CB 0.882 39.327 38.460 -0.025 0.000 1.218 364 Y HN -0.026 nan 8.280 nan 0.000 0.508 365 P HA -0.004 nan 4.420 nan 0.000 0.262 365 P C -0.792 176.467 177.300 -0.067 0.000 1.647 365 P CA 0.262 63.200 63.100 -0.270 0.000 0.865 365 P CB -0.567 30.900 31.700 -0.389 0.000 1.834 366 V N 0.305 120.295 119.914 0.128 0.000 2.872 366 V HA 0.252 4.371 4.120 -0.002 0.000 0.307 366 V C 0.910 177.018 176.094 0.024 0.000 1.072 366 V CA 0.612 62.994 62.300 0.138 0.000 1.148 366 V CB 0.515 32.429 31.823 0.152 0.000 0.954 366 V HN 0.473 nan 8.190 nan 0.000 0.490 367 S N 2.951 118.600 115.700 -0.084 0.000 2.611 367 S HA 0.501 4.969 4.470 -0.002 0.000 0.268 367 S C -2.578 171.735 174.600 -0.478 0.000 1.156 367 S CA -1.023 56.999 58.200 -0.296 0.000 0.817 367 S CB 1.717 64.815 63.200 -0.171 0.000 1.122 367 S HN 0.316 nan 8.310 nan 0.000 0.466 368 P HA -0.044 nan 4.420 nan 0.000 0.214 368 P C 0.611 177.792 177.300 -0.198 0.000 1.163 368 P CA 1.327 64.170 63.100 -0.428 0.000 0.889 368 P CB 0.054 31.578 31.700 -0.292 0.000 0.790 369 E N -1.556 118.554 120.200 -0.150 0.000 2.335 369 E HA 0.117 4.466 4.350 -0.002 0.000 0.191 369 E C 0.497 177.054 176.600 -0.072 0.000 1.077 369 E CA 0.432 56.779 56.400 -0.089 0.000 1.010 369 E CB -0.310 29.349 29.700 -0.068 0.000 1.141 369 E HN 0.190 nan 8.360 nan 0.000 0.452 370 T N -1.321 113.185 114.554 -0.081 0.000 2.993 370 T HA 0.039 4.388 4.350 -0.002 0.000 0.260 370 T C 1.857 176.548 174.700 -0.017 0.000 0.939 370 T CA -0.048 62.030 62.100 -0.036 0.000 0.886 370 T CB 0.622 69.472 68.868 -0.029 0.000 1.209 370 T HN -0.049 nan 8.240 nan 0.000 0.518 371 V N 2.525 122.405 119.914 -0.056 0.000 2.277 371 V HA -0.233 3.886 4.120 -0.002 0.000 0.253 371 V C 2.409 178.460 176.094 -0.071 0.000 1.067 371 V CA 1.997 64.255 62.300 -0.069 0.000 1.047 371 V CB -0.740 31.026 31.823 -0.094 0.000 0.649 371 V HN 0.388 nan 8.190 nan 0.000 0.447 372 L N 0.948 122.140 121.223 -0.052 0.000 2.017 372 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 372 L C 1.974 178.825 176.870 -0.032 0.000 1.073 372 L CA 2.408 57.223 54.840 -0.043 0.000 0.745 372 L CB -1.068 40.975 42.059 -0.026 0.000 0.894 372 L HN 0.443 nan 8.230 nan 0.000 0.432 373 D N 0.082 120.478 120.400 -0.006 0.000 2.117 373 D HA -0.148 4.491 4.640 -0.002 0.000 0.197 373 D C 2.255 178.574 176.300 0.031 0.000 0.987 373 D CA 1.452 55.467 54.000 0.025 0.000 0.829 373 D CB -0.335 40.497 40.800 0.054 0.000 0.961 373 D HN 0.498 nan 8.370 nan 0.000 0.460 374 A N 1.002 123.845 122.820 0.039 0.000 1.917 374 A HA -0.135 4.183 4.320 -0.002 0.000 0.219 374 A C 2.271 179.680 177.584 -0.291 0.000 1.182 374 A CA 2.224 54.198 52.037 -0.104 0.000 0.633 374 A CB -0.993 17.989 19.000 -0.030 0.000 0.819 374 A HN 0.272 nan 8.150 nan 0.000 0.448 375 A N -0.478 122.235 122.820 -0.178 0.000 1.872 375 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 375 A C 2.109 179.615 177.584 -0.130 0.000 1.187 375 A CA 1.620 53.556 52.037 -0.168 0.000 0.614 375 A CB -0.421 18.505 19.000 -0.123 0.000 0.826 375 A HN 0.523 nan 8.150 nan 0.000 0.442 376 K N 0.195 120.545 120.400 -0.083 0.000 2.032 376 K HA -0.039 4.280 4.320 -0.002 0.000 0.209 376 K C 1.425 177.985 176.600 -0.067 0.000 1.048 376 K CA 0.763 57.018 56.287 -0.055 0.000 0.927 376 K CB -0.630 31.854 32.500 -0.026 0.000 0.712 376 K HN 0.509 nan 8.250 nan 0.000 0.441 380 V N 1.262 121.143 119.914 -0.055 0.000 2.219 380 V HA -0.316 3.803 4.120 -0.002 0.000 0.248 380 V C 2.140 178.209 176.094 -0.042 0.000 1.053 380 V CA 3.171 65.449 62.300 -0.037 0.000 1.009 380 V CB -1.017 30.794 31.823 -0.020 0.000 0.636 380 V HN 0.659 nan 8.190 nan 0.000 0.445 381 N N 0.364 119.036 118.700 -0.046 0.000 2.096 381 N HA -0.231 4.507 4.740 -0.002 0.000 0.195 381 N C 1.745 177.212 175.510 -0.073 0.000 1.017 381 N CA 1.929 54.952 53.050 -0.044 0.000 0.870 381 N CB -0.479 37.986 38.487 -0.037 0.000 1.024 381 N HN 0.553 nan 8.380 nan 0.000 0.434 382 A N 0.748 123.508 122.820 -0.100 0.000 1.897 382 A HA -0.080 4.238 4.320 -0.002 0.000 0.215 382 A C 1.967 179.503 177.584 -0.080 0.000 1.181 382 A CA 1.065 53.031 52.037 -0.118 0.000 0.620 382 A CB -0.155 18.761 19.000 -0.141 0.000 0.821 382 A HN 0.056 nan 8.150 nan 0.000 0.443 383 K N -0.159 120.206 120.400 -0.058 0.000 2.063 383 K HA -0.117 4.201 4.320 -0.002 0.000 0.208 383 K C 2.046 178.624 176.600 -0.036 0.000 1.048 383 K CA 1.083 57.347 56.287 -0.039 0.000 0.928 383 K CB -0.470 32.013 32.500 -0.028 0.000 0.713 383 K HN 0.325 nan 8.250 nan 0.000 0.442 384 R N 1.230 121.708 120.500 -0.038 0.000 2.120 384 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 384 R C 1.832 178.108 176.300 -0.040 0.000 1.123 384 R CA 0.895 56.977 56.100 -0.031 0.000 0.975 384 R CB -0.108 30.177 30.300 -0.024 0.000 0.866 384 R HN 0.111 nan 8.270 nan 0.000 0.446 385 R N 1.049 121.513 120.500 -0.061 0.000 2.346 385 R HA -0.018 4.321 4.340 -0.002 0.000 0.225 385 R C -0.318 175.944 176.300 -0.064 0.000 0.987 385 R CA 0.069 56.121 56.100 -0.080 0.000 1.106 385 R CB 0.113 30.326 30.300 -0.145 0.000 1.090 385 R HN -0.122 nan 8.270 nan 0.000 0.502 386 K N -0.665 119.708 120.400 -0.044 0.000 3.148 386 K HA -0.160 4.158 4.320 -0.002 0.000 0.267 386 K C -0.728 175.855 176.600 -0.028 0.000 0.996 386 K CA 0.651 56.920 56.287 -0.030 0.000 0.737 386 K CB -2.487 29.999 32.500 -0.023 0.000 1.308 386 K HN 0.172 nan 8.250 nan 0.000 0.470 387 V N 0.111 120.006 119.914 -0.033 0.000 2.481 387 V HA 0.353 4.471 4.120 -0.002 0.000 0.286 387 V C 1.499 177.589 176.094 -0.008 0.000 1.042 387 V CA 0.536 62.822 62.300 -0.022 0.000 0.928 387 V CB 1.859 33.662 31.823 -0.033 0.000 0.986 387 V HN 0.550 nan 8.190 nan 0.000 0.462 388 T N 4.755 119.312 114.554 0.005 0.000 3.015 388 T HA 0.198 4.546 4.350 -0.002 0.000 0.250 388 T C 1.079 175.793 174.700 0.024 0.000 1.057 388 T CA 0.222 62.330 62.100 0.013 0.000 1.066 388 T CB -0.172 68.705 68.868 0.016 0.000 0.959 388 T HN 0.546 nan 8.240 nan 0.000 0.488 389 K N 2.276 122.694 120.400 0.030 0.000 2.188 389 K HA 0.140 4.458 4.320 -0.002 0.000 0.246 389 K C 0.191 176.817 176.600 0.044 0.000 1.026 389 K CA -0.207 56.108 56.287 0.046 0.000 0.871 389 K CB 0.134 32.668 32.500 0.057 0.000 1.042 389 K HN 0.280 nan 8.250 nan 0.000 0.509 390 N N 1.325 120.061 118.700 0.059 0.000 2.458 390 N HA 0.058 4.796 4.740 -0.002 0.000 0.258 390 N C -0.273 175.267 175.510 0.051 0.000 1.219 390 N CA 0.414 53.499 53.050 0.057 0.000 0.902 390 N CB 0.314 38.847 38.487 0.076 0.000 1.076 390 N HN 0.308 nan 8.380 nan 0.000 0.455 391 I N 1.224 121.814 120.570 0.034 0.000 2.436 391 I HA 0.221 4.390 4.170 -0.002 0.000 0.289 391 I C -0.485 175.646 176.117 0.024 0.000 1.010 391 I CA -0.434 60.876 61.300 0.016 0.000 1.098 391 I CB 1.509 39.499 38.000 -0.017 0.000 1.266 391 I HN 0.230 nan 8.210 nan 0.000 0.434 392 S N 3.290 119.010 115.700 0.034 0.000 2.677 392 S HA 0.547 5.016 4.470 -0.002 0.000 0.283 392 S C -0.379 174.252 174.600 0.051 0.000 1.159 392 S CA -0.803 57.427 58.200 0.049 0.000 1.001 392 S CB 1.932 65.176 63.200 0.073 0.000 1.032 392 S HN 0.723 nan 8.310 nan 0.000 0.487 393 T N 0.254 114.832 114.554 0.040 0.000 2.863 393 T HA 0.820 5.169 4.350 -0.002 0.000 0.285 393 T C -0.976 173.788 174.700 0.106 0.000 1.009 393 T CA -0.768 61.354 62.100 0.036 0.000 0.989 393 T CB 1.292 70.125 68.868 -0.058 0.000 1.004 393 T HN 0.471 nan 8.240 nan 0.000 0.455 394 F N 2.945 122.868 119.950 -0.044 0.000 2.556 394 F HA 0.759 5.285 4.527 -0.002 0.000 0.314 394 F C -1.595 174.156 175.800 -0.082 0.000 1.106 394 F CA -1.082 56.881 58.000 -0.062 0.000 0.911 394 F CB 1.994 40.959 39.000 -0.059 0.000 1.190 394 F HN 0.711 nan 8.300 nan 0.000 0.448 395 V N 6.999 126.210 119.914 -1.172 0.000 2.777 395 V HA 0.662 4.780 4.120 -0.002 0.000 0.306 395 V C -1.885 173.587 176.094 -1.036 0.000 1.112 395 V CA -0.499 61.249 62.300 -0.920 0.000 0.917 395 V CB 1.913 33.485 31.823 -0.419 0.000 1.018 395 V HN 1.029 nan 8.190 nan 0.000 0.426 396 R N 4.045 124.094 120.500 -0.752 0.000 2.532 396 R HA 0.529 4.867 4.340 -0.002 0.000 0.297 396 R C -1.552 174.631 176.300 -0.194 0.000 0.984 396 R CA -0.665 55.181 56.100 -0.423 0.000 0.884 396 R CB 1.414 31.527 30.300 -0.311 0.000 1.182 396 R HN 1.029 nan 8.270 nan 0.000 0.442 397 H N 5.006 123.957 119.070 -0.199 0.000 2.640 397 H HA 0.277 4.831 4.556 -0.003 0.000 0.297 397 H C -0.709 174.526 175.328 -0.156 0.000 1.073 397 H CA -0.355 55.608 56.048 -0.142 0.000 1.305 397 H CB 0.607 30.309 29.762 -0.100 0.000 1.404 397 H HN 0.461 nan 8.280 nan 0.000 0.459 398 L N 8.853 129.751 121.223 -0.542 0.000 2.456 398 L HA 0.235 4.573 4.340 -0.002 0.000 0.277 398 L C -1.929 174.705 176.870 -0.394 0.000 1.124 398 L CA -1.787 52.722 54.840 -0.551 0.000 0.880 398 L CB 0.358 42.069 42.059 -0.580 0.000 1.192 398 L HN 0.601 nan 8.230 nan 0.000 0.463 399 P HA 0.109 nan 4.420 nan 0.000 0.276 399 P C -0.111 177.273 177.300 0.139 0.000 1.252 399 P CA -0.416 62.710 63.100 0.044 0.000 0.802 399 P CB 1.464 33.196 31.700 0.054 0.000 1.035 400 E N 0.117 120.379 120.200 0.103 0.000 2.033 400 E HA -0.010 4.338 4.350 -0.002 0.000 0.189 400 E C 0.819 177.439 176.600 0.033 0.000 0.979 400 E CA 1.297 57.753 56.400 0.093 0.000 0.802 400 E CB -0.210 29.534 29.700 0.074 0.000 0.763 400 E HN 0.561 nan 8.360 nan 0.000 0.449 401 S N 0.543 116.243 115.700 0.001 0.000 2.537 401 S HA 0.555 5.024 4.470 -0.002 0.000 0.301 401 S C -0.183 174.360 174.600 -0.095 0.000 1.092 401 S CA -1.023 57.144 58.200 -0.054 0.000 1.048 401 S CB 2.084 65.268 63.200 -0.027 0.000 1.053 401 S HN -0.069 nan 8.310 nan 0.000 0.501 402 R N 1.028 121.432 120.500 -0.161 0.000 2.698 402 R HA 0.404 4.743 4.340 -0.002 0.000 0.266 402 R C 0.575 176.805 176.300 -0.117 0.000 1.026 402 R CA 0.041 56.033 56.100 -0.180 0.000 1.102 402 R CB 0.121 30.307 30.300 -0.190 0.000 0.978 402 R HN 0.709 nan 8.270 nan 0.000 0.436 403 T N -0.529 113.944 114.554 -0.134 0.000 2.937 403 T HA 0.313 4.661 4.350 -0.002 0.000 0.283 403 T C 0.717 175.380 174.700 -0.061 0.000 1.012 403 T CA -0.731 61.318 62.100 -0.086 0.000 0.997 403 T CB 1.416 70.237 68.868 -0.079 0.000 1.136 403 T HN 0.676 nan 8.240 nan 0.000 0.551 404 R N 0.210 120.696 120.500 -0.023 0.000 2.257 404 R HA 0.249 4.588 4.340 -0.002 0.000 0.195 404 R C 0.795 177.113 176.300 0.030 0.000 0.921 404 R CA 0.178 56.282 56.100 0.007 0.000 1.069 404 R CB 0.047 30.351 30.300 0.007 0.000 1.115 404 R HN 0.679 nan 8.270 nan 0.000 0.571 405 S N 0.128 115.841 115.700 0.022 0.000 2.634 405 S HA 0.277 4.746 4.470 -0.002 0.000 0.261 405 S C -0.312 174.329 174.600 0.068 0.000 1.271 405 S CA -0.607 57.615 58.200 0.036 0.000 0.985 405 S CB 1.360 64.572 63.200 0.021 0.000 0.968 405 S HN 0.270 nan 8.310 nan 0.000 0.568 406 Q N -0.173 119.669 119.800 0.071 0.000 2.421 406 Q HA 0.706 5.045 4.340 -0.002 0.000 0.280 406 Q C -0.936 175.099 176.000 0.058 0.000 1.085 406 Q CA -0.845 55.018 55.803 0.100 0.000 0.807 406 Q CB 2.578 31.377 28.738 0.102 0.000 1.405 406 Q HN 0.779 nan 8.270 nan 0.000 0.419 410 E N 0.346 120.552 120.200 0.009 0.000 2.246 410 E HA 0.768 5.116 4.350 -0.002 0.000 0.266 410 E C -0.717 175.930 176.600 0.079 0.000 0.880 410 E CA -0.503 55.931 56.400 0.056 0.000 0.762 410 E CB 2.658 32.412 29.700 0.090 0.000 1.180 410 E HN 0.804 nan 8.360 nan 0.000 0.416 411 G N 0.833 109.674 108.800 0.068 0.000 2.727 411 G HA2 0.552 4.511 3.960 -0.002 0.000 0.289 411 G HA3 0.552 4.511 3.960 -0.002 0.000 0.289 411 G C -1.202 173.740 174.900 0.070 0.000 1.418 411 G CA -0.323 44.825 45.100 0.080 0.000 0.818 411 G HN 0.291 nan 8.290 nan 0.000 0.486 412 T N -2.027 112.572 114.554 0.076 0.000 2.906 412 T HA 0.651 5.000 4.350 -0.002 0.000 0.295 412 T C 0.280 174.997 174.700 0.029 0.000 1.061 412 T CA 0.425 62.560 62.100 0.059 0.000 1.000 412 T CB 1.555 70.473 68.868 0.084 0.000 1.103 412 T HN 1.035 nan 8.240 nan 0.000 0.486 413 S N 1.181 116.892 115.700 0.018 0.000 1.540 413 S HA 0.302 4.770 4.470 -0.002 0.000 0.173 413 S C 0.518 175.122 174.600 0.007 0.000 0.670 413 S CA -0.166 58.034 58.200 0.001 0.000 1.643 413 S CB -0.325 62.870 63.200 -0.008 0.000 0.977 413 S HN 1.124 nan 8.310 nan 0.000 0.367 414 G N 1.008 109.816 108.800 0.014 0.000 2.827 414 G HA2 0.589 4.548 3.960 -0.002 0.000 0.202 414 G HA3 0.589 4.548 3.960 -0.002 0.000 0.202 414 G C -2.066 172.849 174.900 0.024 0.000 1.185 414 G CA -0.239 44.870 45.100 0.015 0.000 0.920 414 G HN 0.005 nan 8.290 nan 0.000 0.550 415 E N 1.886 122.101 120.200 0.026 0.000 2.186 415 E HA 0.262 4.610 4.350 -0.002 0.000 0.255 415 E C -0.747 175.874 176.600 0.035 0.000 0.881 415 E CA -0.519 55.902 56.400 0.034 0.000 0.752 415 E CB 1.248 30.970 29.700 0.037 0.000 1.176 415 E HN 0.626 nan 8.360 nan 0.000 0.421 416 N N 0.991 119.713 118.700 0.036 0.000 2.362 416 N HA 0.736 5.474 4.740 -0.002 0.000 0.299 416 N C -0.293 175.242 175.510 0.041 0.000 1.170 416 N CA -0.896 52.175 53.050 0.034 0.000 0.825 416 N CB 2.618 41.117 38.487 0.020 0.000 1.299 416 N HN 0.304 nan 8.380 nan 0.000 0.502 417 G N -0.177 108.649 108.800 0.043 0.000 2.760 417 G HA2 0.406 4.364 3.960 -0.002 0.000 0.296 417 G HA3 0.406 4.364 3.960 -0.002 0.000 0.296 417 G C -1.744 173.184 174.900 0.048 0.000 1.427 417 G CA -0.626 44.502 45.100 0.046 0.000 1.109 417 G HN 0.824 nan 8.290 nan 0.000 0.553 418 E N 1.074 121.295 120.200 0.035 0.000 2.248 418 E HA 0.692 5.041 4.350 -0.002 0.000 0.267 418 E C -1.126 175.504 176.600 0.049 0.000 0.877 418 E CA -0.768 55.653 56.400 0.036 0.000 0.759 418 E CB 2.411 32.117 29.700 0.011 0.000 1.182 418 E HN 0.183 nan 8.360 nan 0.000 0.418 419 E N 1.603 121.850 120.200 0.078 0.000 2.183 419 E HA 0.339 4.687 4.350 -0.002 0.000 0.271 419 E C -1.346 175.321 176.600 0.111 0.000 0.919 419 E CA -0.572 55.895 56.400 0.112 0.000 0.781 419 E CB 1.546 31.350 29.700 0.174 0.000 1.140 419 E HN 0.474 nan 8.360 nan 0.000 0.402 420 D N 3.624 124.099 120.400 0.124 0.000 2.656 420 D HA 0.128 4.767 4.640 -0.002 0.000 0.303 420 D C -1.614 174.777 176.300 0.152 0.000 1.199 420 D CA -0.396 53.661 54.000 0.094 0.000 0.797 420 D CB -0.222 40.606 40.800 0.048 0.000 1.170 420 D HN 0.306 nan 8.370 nan 0.000 0.509 421 F N 1.452 121.421 119.950 0.031 0.000 2.529 421 F HA 0.540 5.066 4.527 -0.001 0.000 0.320 421 F C 0.768 176.591 175.800 0.038 0.000 1.118 421 F CA -0.105 57.915 58.000 0.032 0.000 0.915 421 F CB 1.641 40.663 39.000 0.037 0.000 1.161 421 F HN 0.107 nan 8.300 nan 0.000 0.445 422 S N 3.738 119.030 115.700 -0.680 0.000 4.138 422 S HA -0.362 4.106 4.470 -0.002 0.000 0.574 422 S C 0.880 175.190 174.600 -0.482 0.000 1.895 422 S CA 1.707 59.481 58.200 -0.710 0.000 4.239 422 S CB -1.511 60.966 63.200 -1.205 0.000 0.264 422 S HN 0.914 nan 8.310 nan 0.000 0.489 423 I N 2.087 122.364 120.570 -0.489 0.000 3.810 423 I HA 0.192 4.361 4.170 -0.002 0.000 0.322 423 I C 0.340 176.339 176.117 -0.197 0.000 1.288 423 I CA 0.367 61.530 61.300 -0.228 0.000 1.143 423 I CB -0.028 37.904 38.000 -0.113 0.000 1.012 423 I HN 0.379 nan 8.210 nan 0.000 0.423 424 D N 1.819 122.038 120.400 -0.302 0.000 2.375 424 D HA 0.267 4.906 4.640 -0.002 0.000 0.247 424 D C -0.628 175.662 176.300 -0.016 0.000 1.061 424 D CA -0.441 53.507 54.000 -0.087 0.000 0.834 424 D CB 1.371 42.230 40.800 0.098 0.000 1.247 424 D HN -0.049 nan 8.370 nan 0.000 0.489 425 R N 2.981 123.488 120.500 0.012 0.000 2.576 425 R HA 0.296 4.635 4.340 -0.002 0.000 0.283 425 R C -0.635 175.659 176.300 -0.010 0.000 1.493 425 R CA -0.578 55.532 56.100 0.016 0.000 1.170 425 R CB 1.008 31.320 30.300 0.020 0.000 1.189 425 R HN 0.365 nan 8.270 nan 0.000 0.542 426 T N 1.257 115.831 114.554 0.033 0.000 2.944 426 T HA 0.518 4.866 4.350 -0.002 0.000 0.284 426 T C -0.150 174.538 174.700 -0.021 0.000 1.010 426 T CA -0.604 61.506 62.100 0.017 0.000 1.025 426 T CB 1.465 70.456 68.868 0.205 0.000 1.079 426 T HN 0.324 nan 8.240 nan 0.000 0.516 427 N N 1.012 119.661 118.700 -0.085 0.000 2.710 427 N HA 0.298 5.037 4.740 -0.002 0.000 0.257 427 N C -1.870 173.641 175.510 0.002 0.000 1.140 427 N CA -0.339 52.679 53.050 -0.053 0.000 0.953 427 N CB 2.660 41.078 38.487 -0.116 0.000 1.664 427 N HN 0.683 nan 8.380 nan 0.000 0.497 428 E N 2.072 122.320 120.200 0.080 0.000 2.433 428 E HA 0.769 5.118 4.350 -0.002 0.000 0.278 428 E C -1.942 174.695 176.600 0.061 0.000 0.976 428 E CA -0.373 56.102 56.400 0.126 0.000 0.793 428 E CB 1.664 31.491 29.700 0.211 0.000 1.311 428 E HN 0.441 nan 8.360 nan 0.000 0.460 429 L N 0.874 122.130 121.223 0.054 0.000 2.518 429 L HA 0.746 5.085 4.340 -0.002 0.000 0.257 429 L C -1.214 175.675 176.870 0.033 0.000 0.980 429 L CA -0.228 54.630 54.840 0.030 0.000 0.837 429 L CB 2.670 44.728 42.059 -0.001 0.000 1.410 429 L HN 0.845 nan 8.230 nan 0.000 0.410 430 T N -0.877 113.694 114.554 0.029 0.000 2.932 430 T HA 0.735 5.084 4.350 -0.002 0.000 0.318 430 T C -1.453 173.260 174.700 0.023 0.000 1.265 430 T CA -0.818 61.300 62.100 0.030 0.000 1.036 430 T CB 2.206 71.100 68.868 0.044 0.000 1.209 430 T HN 0.418 nan 8.240 nan 0.000 0.484 431 Q N 0.837 120.649 119.800 0.020 0.000 2.284 431 Q HA 0.634 4.973 4.340 -0.002 0.000 0.269 431 Q C -0.385 175.627 176.000 0.021 0.000 1.026 431 Q CA -0.513 55.301 55.803 0.017 0.000 0.831 431 Q CB 2.249 30.991 28.738 0.007 0.000 1.322 431 Q HN 1.174 nan 8.270 nan 0.000 0.419 432 A N 0.000 122.833 122.820 0.022 0.000 2.254 432 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 432 A CA 0.000 52.052 52.037 0.025 0.000 0.836 432 A CB 0.000 19.013 19.000 0.022 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486