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_C DATA FIRST_RESID 77 DATA SEQUENCE SLRHLYIEEG RTVCASATSR NRRPTSESXX SDDVVVVEGX LRGRPETRVH DATA SEQUENCE AXFDGFQGRH SAXWLAQNVX NYLNDLRDVN EEEITRQFER XDGDLRAANL DATA SEQUENCE PGGSSALIIF VRYEKKPTEA RVVGRQIVPE GAXEFTSVAE ALGGPLXPVV DATA SEQUENCE AXNFRRDPRA AKGIYTIHVA SLGNSRCVLK SGRTAIHLST PHTASSHKER DATA SEQUENCE HRVQAAGGVF TTVNGELLLG GVVPXTRAFG SFDFKKXXQG KLQQDLVSAV DATA SEQUENCE PDVTTFFAYP GDDIVAGTAG AFAHFRSHAA 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 0.000 174.586 174.600 -0.024 0.000 1.055 77 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 77 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 78 L N 2.306 123.517 121.223 -0.020 0.000 2.769 78 L HA -0.045 4.296 4.340 0.002 0.000 0.293 78 L C 1.476 178.316 176.870 -0.050 0.000 1.224 78 L CA 1.116 55.944 54.840 -0.020 0.000 0.906 78 L CB 0.136 42.190 42.059 -0.008 0.000 1.193 78 L HN 1.058 nan 8.230 nan 0.000 0.488 79 R N 3.864 124.317 120.500 -0.078 0.000 2.350 79 R HA 0.131 4.472 4.340 0.002 0.000 0.199 79 R C -0.181 175.931 176.300 -0.312 0.000 0.876 79 R CA 0.165 56.136 56.100 -0.215 0.000 1.062 79 R CB 0.626 30.761 30.300 -0.274 0.000 1.263 79 R HN 0.767 nan 8.270 nan 0.000 0.641 80 H N 1.326 120.413 119.070 0.028 0.000 3.078 80 H HA 0.432 4.989 4.556 0.002 0.000 0.319 80 H C -0.772 174.593 175.328 0.062 0.000 0.995 80 H CA -0.882 55.192 56.048 0.044 0.000 1.417 80 H CB 1.629 31.419 29.762 0.047 0.000 1.598 80 H HN 0.135 nan 8.280 nan 0.000 0.515 81 L N 0.598 121.939 121.223 0.196 0.000 2.211 81 L HA 0.707 5.048 4.340 0.002 0.000 0.259 81 L C -1.192 175.831 176.870 0.254 0.000 1.031 81 L CA -1.318 53.620 54.840 0.163 0.000 0.877 81 L CB 1.376 43.492 42.059 0.095 0.000 1.457 81 L HN 0.636 nan 8.230 nan 0.000 0.466 82 Y N -0.260 120.060 120.300 0.033 0.000 2.409 82 Y HA 0.435 4.986 4.550 0.002 0.000 0.321 82 Y C -1.517 174.392 175.900 0.016 0.000 1.209 82 Y CA -1.286 56.827 58.100 0.023 0.000 1.086 82 Y CB 1.106 39.576 38.460 0.017 0.000 1.320 82 Y HN 0.894 nan 8.280 nan 0.000 0.440 83 I N 5.941 126.763 120.570 0.419 0.000 2.574 83 I HA 0.015 4.186 4.170 0.002 0.000 0.291 83 I C 0.539 176.812 176.117 0.260 0.000 1.131 83 I CA 0.844 62.293 61.300 0.248 0.000 1.352 83 I CB 0.522 38.606 38.000 0.140 0.000 1.431 83 I HN 0.831 nan 8.210 nan 0.000 0.543 84 E N 5.099 125.368 120.200 0.115 0.000 2.437 84 E HA -0.083 4.268 4.350 0.002 0.000 0.189 84 E C 1.456 178.084 176.600 0.047 0.000 1.054 84 E CA -0.085 56.353 56.400 0.062 0.000 0.874 84 E CB 0.260 29.931 29.700 -0.049 0.000 1.011 84 E HN 0.639 nan 8.360 nan 0.000 0.474 85 E N 0.197 120.433 120.200 0.060 0.000 2.132 85 E HA -0.262 4.089 4.350 0.002 0.000 0.218 85 E C 1.870 178.487 176.600 0.029 0.000 1.058 85 E CA 1.779 58.205 56.400 0.043 0.000 0.882 85 E CB -0.483 29.247 29.700 0.050 0.000 0.774 85 E HN 0.477 nan 8.360 nan 0.000 0.467 86 G N 1.041 109.861 108.800 0.033 0.000 2.469 86 G HA2 -0.305 3.657 3.960 0.002 0.000 0.220 86 G HA3 -0.305 3.657 3.960 0.002 0.000 0.220 86 G C 1.658 176.562 174.900 0.007 0.000 1.136 86 G CA 1.128 46.241 45.100 0.021 0.000 0.759 86 G HN 0.276 nan 8.290 nan 0.000 0.562 87 R N -0.526 119.976 120.500 0.004 0.000 2.105 87 R HA -0.067 4.274 4.340 0.002 0.000 0.239 87 R C 2.616 178.891 176.300 -0.041 0.000 1.135 87 R CA 1.533 57.623 56.100 -0.016 0.000 0.967 87 R CB -0.885 29.405 30.300 -0.018 0.000 0.861 87 R HN 0.347 nan 8.270 nan 0.000 0.442 88 T N 0.339 114.865 114.554 -0.047 0.000 3.023 88 T HA 0.017 4.368 4.350 0.002 0.000 0.266 88 T C 1.817 176.471 174.700 -0.077 0.000 1.093 88 T CA 0.458 62.502 62.100 -0.093 0.000 1.129 88 T CB 0.084 68.894 68.868 -0.096 0.000 0.899 88 T HN -0.004 nan 8.240 nan 0.000 0.491 89 V N 0.504 120.402 119.914 -0.026 0.000 2.323 89 V HA -0.102 4.019 4.120 0.002 0.000 0.244 89 V C 2.851 178.938 176.094 -0.011 0.000 1.041 89 V CA 1.488 63.786 62.300 -0.003 0.000 1.025 89 V CB -0.793 31.039 31.823 0.015 0.000 0.656 89 V HN 0.600 nan 8.190 nan 0.000 0.451 90 C N 0.514 119.804 119.300 -0.016 0.000 2.446 90 C HA -0.023 4.438 4.460 0.002 0.000 0.277 90 C C 3.118 178.090 174.990 -0.031 0.000 1.275 90 C CA 0.696 59.705 59.018 -0.016 0.000 1.727 90 C CB -1.307 26.424 27.740 -0.015 0.000 2.010 90 C HN 0.616 nan 8.230 nan 0.000 0.486 91 A N 0.233 123.021 122.820 -0.054 0.000 1.877 91 A HA -0.154 4.167 4.320 0.002 0.000 0.216 91 A C 2.303 179.837 177.584 -0.084 0.000 1.186 91 A CA 2.240 54.231 52.037 -0.076 0.000 0.620 91 A CB -0.870 18.065 19.000 -0.108 0.000 0.822 91 A HN 0.511 nan 8.150 nan 0.000 0.443 92 S N -0.404 115.235 115.700 -0.102 0.000 2.382 92 S HA -0.021 4.450 4.470 0.002 0.000 0.228 92 S C 2.283 176.884 174.600 0.002 0.000 1.027 92 S CA 1.087 59.246 58.200 -0.068 0.000 0.991 92 S CB -0.452 62.730 63.200 -0.030 0.000 0.823 92 S HN 0.786 nan 8.310 nan 0.000 0.469 93 A N 0.720 123.541 122.820 0.001 0.000 1.859 93 A HA -0.100 4.222 4.320 0.002 0.000 0.217 93 A C 1.708 179.297 177.584 0.009 0.000 1.198 93 A CA 2.014 54.059 52.037 0.013 0.000 0.629 93 A CB -1.309 17.695 19.000 0.007 0.000 0.830 93 A HN 0.503 nan 8.150 nan 0.000 0.446 94 T N -2.204 112.347 114.554 -0.005 0.000 2.754 94 T HA 0.252 4.604 4.350 0.002 0.000 0.286 94 T C 1.245 175.943 174.700 -0.003 0.000 0.997 94 T CA 0.475 62.572 62.100 -0.005 0.000 0.982 94 T CB 1.170 70.029 68.868 -0.015 0.000 1.027 94 T HN 0.309 nan 8.240 nan 0.000 0.529 95 S N 0.609 116.310 115.700 0.001 0.000 2.562 95 S HA 0.159 4.630 4.470 0.002 0.000 0.221 95 S C 0.476 175.075 174.600 -0.002 0.000 0.975 95 S CA -0.002 58.204 58.200 0.010 0.000 0.918 95 S CB -0.397 62.813 63.200 0.017 0.000 0.772 95 S HN 0.711 nan 8.310 nan 0.000 0.531 96 R N 1.124 121.611 120.500 -0.022 0.000 2.799 96 R HA 0.630 4.971 4.340 0.002 0.000 0.270 96 R C -0.992 175.271 176.300 -0.061 0.000 1.010 96 R CA -1.008 55.071 56.100 -0.036 0.000 0.916 96 R CB 1.002 31.285 30.300 -0.029 0.000 1.228 96 R HN 0.300 nan 8.270 nan 0.000 0.469 97 N N -0.029 118.626 118.700 -0.074 0.000 3.355 97 N HA 0.373 5.114 4.740 0.002 0.000 0.238 97 N C -1.609 173.846 175.510 -0.092 0.000 1.466 97 N CA -1.182 51.814 53.050 -0.090 0.000 0.882 97 N CB 1.834 40.248 38.487 -0.122 0.000 1.406 97 N HN 0.642 nan 8.380 nan 0.000 0.500 98 R N 0.354 120.800 120.500 -0.090 0.000 2.725 98 R HA 0.355 4.696 4.340 0.002 0.000 0.276 98 R C -1.537 174.717 176.300 -0.076 0.000 1.189 98 R CA -0.585 55.463 56.100 -0.087 0.000 1.083 98 R CB 0.899 31.151 30.300 -0.081 0.000 1.262 98 R HN 0.659 nan 8.270 nan 0.000 0.415 99 R N 2.425 122.884 120.500 -0.069 0.000 2.312 99 R HA 0.398 4.739 4.340 0.002 0.000 0.310 99 R C -2.549 173.731 176.300 -0.033 0.000 1.064 99 R CA -1.621 54.447 56.100 -0.052 0.000 0.983 99 R CB 1.781 32.051 30.300 -0.050 0.000 1.139 99 R HN 0.321 nan 8.270 nan 0.000 0.536 100 P HA 0.124 nan 4.420 nan 0.000 0.278 100 P C -0.506 176.787 177.300 -0.011 0.000 1.238 100 P CA -0.393 62.699 63.100 -0.013 0.000 0.794 100 P CB 1.471 33.160 31.700 -0.018 0.000 0.955 101 T N 0.736 115.293 114.554 0.005 0.000 2.887 101 T HA 0.717 5.068 4.350 0.002 0.000 0.288 101 T C -0.680 174.025 174.700 0.010 0.000 1.021 101 T CA -0.183 61.919 62.100 0.003 0.000 1.000 101 T CB 0.290 69.168 68.868 0.017 0.000 1.034 101 T HN 0.524 nan 8.240 nan 0.000 0.467 102 S N 2.899 118.600 115.700 0.002 0.000 2.703 102 S HA 0.735 5.206 4.470 0.002 0.000 0.273 102 S C -0.482 174.119 174.600 0.002 0.000 1.178 102 S CA -0.277 57.927 58.200 0.006 0.000 0.838 102 S CB 1.262 64.462 63.200 0.000 0.000 1.178 102 S HN 1.131 nan 8.310 nan 0.000 0.494 103 E N -0.538 119.663 120.200 0.002 0.000 4.501 103 E HA -0.028 4.324 4.350 0.002 0.000 0.213 103 E C -0.632 175.973 176.600 0.007 0.000 1.388 103 E CA 0.592 56.993 56.400 0.001 0.000 2.220 103 E CB -1.538 28.162 29.700 -0.001 0.000 2.029 103 E HN 1.693 nan 8.360 nan 0.000 0.523 108 D N 2.524 122.928 120.400 0.007 0.000 2.305 108 D HA 0.112 4.753 4.640 0.002 0.000 0.206 108 D C 0.321 176.632 176.300 0.019 0.000 0.974 108 D CA 0.793 54.792 54.000 -0.002 0.000 0.871 108 D CB 0.030 40.841 40.800 0.018 0.000 0.947 108 D HN 0.800 nan 8.370 nan 0.000 0.516 109 D N 0.040 120.464 120.400 0.040 0.000 2.253 109 D HA 0.343 4.984 4.640 0.002 0.000 0.249 109 D C -0.086 176.253 176.300 0.066 0.000 1.049 109 D CA -0.764 53.276 54.000 0.067 0.000 0.929 109 D CB 1.656 42.495 40.800 0.065 0.000 1.176 109 D HN -0.243 nan 8.370 nan 0.000 0.437 110 V N 0.257 120.238 119.914 0.112 0.000 2.876 110 V HA 0.624 4.745 4.120 0.002 0.000 0.312 110 V C -0.406 175.768 176.094 0.135 0.000 1.085 110 V CA -1.125 61.239 62.300 0.107 0.000 0.945 110 V CB 1.855 33.740 31.823 0.104 0.000 1.017 110 V HN 0.692 nan 8.190 nan 0.000 0.428 111 V N 3.409 123.370 119.914 0.079 0.000 2.638 111 V HA 0.696 4.817 4.120 0.002 0.000 0.306 111 V C -0.771 175.334 176.094 0.018 0.000 1.052 111 V CA -0.462 61.857 62.300 0.031 0.000 0.885 111 V CB 2.194 34.021 31.823 0.007 0.000 0.999 111 V HN 0.629 nan 8.190 nan 0.000 0.424 112 V N 7.344 127.246 119.914 -0.020 0.000 2.299 112 V HA 0.165 4.286 4.120 0.002 0.000 0.255 112 V C 1.336 177.377 176.094 -0.088 0.000 1.100 112 V CA 0.192 62.468 62.300 -0.041 0.000 0.938 112 V CB 0.564 32.359 31.823 -0.046 0.000 1.139 112 V HN 0.884 nan 8.190 nan 0.000 0.490 113 V N 2.866 122.772 119.914 -0.012 0.000 2.469 113 V HA -0.101 4.020 4.120 0.002 0.000 0.251 113 V C 0.826 177.020 176.094 0.166 0.000 1.064 113 V CA 1.771 64.126 62.300 0.091 0.000 1.066 113 V CB -0.586 31.325 31.823 0.146 0.000 0.667 113 V HN 0.975 nan 8.190 nan 0.000 0.461 114 E N -1.691 118.510 120.200 0.001 0.000 2.400 114 E HA 0.547 4.898 4.350 0.002 0.000 0.285 114 E C -0.584 175.921 176.600 -0.159 0.000 1.005 114 E CA 0.209 56.544 56.400 -0.108 0.000 0.816 114 E CB 1.450 31.183 29.700 0.055 0.000 1.220 114 E HN 0.193 nan 8.360 nan 0.000 0.426 118 R N 0.923 121.438 120.500 0.024 0.000 2.694 118 R HA 0.493 4.834 4.340 0.002 0.000 0.268 118 R C 0.764 177.084 176.300 0.032 0.000 1.061 118 R CA 0.419 56.532 56.100 0.023 0.000 1.133 118 R CB 0.389 30.695 30.300 0.010 0.000 1.020 118 R HN 0.904 nan 8.270 nan 0.000 0.475 119 G N 1.550 110.370 108.800 0.034 0.000 2.179 119 G HA2 -0.329 3.632 3.960 0.002 0.000 0.257 119 G HA3 -0.329 3.632 3.960 0.002 0.000 0.257 119 G C -0.031 174.897 174.900 0.046 0.000 1.010 119 G CA 0.468 45.589 45.100 0.036 0.000 0.736 119 G HN 0.673 nan 8.290 nan 0.000 0.513 120 R N 0.339 120.874 120.500 0.059 0.000 2.754 120 R HA 0.233 4.574 4.340 0.002 0.000 0.255 120 R C -2.459 173.898 176.300 0.095 0.000 1.723 120 R CA -1.214 54.931 56.100 0.074 0.000 1.596 120 R CB 1.957 32.307 30.300 0.083 0.000 1.424 120 R HN 0.301 nan 8.270 nan 0.000 0.662 121 P HA -0.008 nan 4.420 nan 0.000 0.274 121 P C -0.563 176.814 177.300 0.128 0.000 1.260 121 P CA -0.016 63.153 63.100 0.114 0.000 0.793 121 P CB 0.523 32.279 31.700 0.094 0.000 1.048 122 E N -2.438 117.846 120.200 0.142 0.000 2.162 122 E HA -0.197 4.154 4.350 0.002 0.000 0.209 122 E C -0.724 175.991 176.600 0.191 0.000 1.328 122 E CA 1.031 57.530 56.400 0.164 0.000 0.712 122 E CB -2.930 26.879 29.700 0.181 0.000 1.107 122 E HN 0.384 nan 8.360 nan 0.000 0.347 123 T N 0.359 115.026 114.554 0.189 0.000 3.548 123 T HA 0.432 4.783 4.350 0.002 0.000 0.329 123 T C -0.652 174.154 174.700 0.175 0.000 0.960 123 T CA -1.003 61.215 62.100 0.197 0.000 1.041 123 T CB 1.090 70.060 68.868 0.170 0.000 1.065 123 T HN 0.091 nan 8.240 nan 0.000 0.459 124 R N 1.589 122.192 120.500 0.171 0.000 2.892 124 R HA 0.888 5.229 4.340 0.002 0.000 0.265 124 R C -0.840 175.389 176.300 -0.119 0.000 1.025 124 R CA -0.767 55.367 56.100 0.055 0.000 0.982 124 R CB 2.011 32.394 30.300 0.138 0.000 1.185 124 R HN 0.421 nan 8.270 nan 0.000 0.484 125 V N 1.430 121.113 119.914 -0.385 0.000 2.960 125 V HA 0.550 4.671 4.120 0.002 0.000 0.315 125 V C -0.538 175.011 176.094 -0.908 0.000 1.087 125 V CA -0.831 61.143 62.300 -0.542 0.000 0.982 125 V CB 2.466 34.024 31.823 -0.443 0.000 1.039 125 V HN 0.657 nan 8.190 nan 0.000 0.437 126 H N 1.317 120.195 119.070 -0.320 0.000 2.947 126 H HA 0.792 5.349 4.556 0.002 0.000 0.354 126 H C -0.282 174.779 175.328 -0.446 0.000 1.085 126 H CA -0.150 55.633 56.048 -0.441 0.000 1.253 126 H CB 2.165 31.504 29.762 -0.706 0.000 1.757 126 H HN 0.917 nan 8.280 nan 0.000 0.523 130 D N 2.265 122.790 120.400 0.208 0.000 2.427 130 D HA 0.541 5.182 4.640 0.002 0.000 0.226 130 D C 0.088 176.503 176.300 0.191 0.000 1.076 130 D CA 0.063 54.158 54.000 0.158 0.000 0.849 130 D CB 1.327 42.196 40.800 0.115 0.000 1.052 130 D HN 0.724 nan 8.370 nan 0.000 0.515 131 G N 2.521 111.392 108.800 0.118 0.000 2.356 131 G HA2 0.472 4.433 3.960 0.002 0.000 0.298 131 G HA3 0.472 4.433 3.960 0.002 0.000 0.298 131 G C -0.381 174.566 174.900 0.078 0.000 1.145 131 G CA -0.734 44.374 45.100 0.013 0.000 0.850 131 G HN 0.435 nan 8.290 nan 0.000 0.487 132 F N 0.618 120.601 119.950 0.053 0.000 2.411 132 F HA 0.478 5.006 4.527 0.002 0.000 0.355 132 F C 0.443 176.266 175.800 0.038 0.000 1.117 132 F CA -1.820 56.203 58.000 0.038 0.000 1.139 132 F CB 0.950 39.968 39.000 0.029 0.000 1.120 132 F HN 0.286 nan 8.300 nan 0.000 0.493 133 Q N 1.939 121.841 119.800 0.168 0.000 2.420 133 Q HA 0.029 4.370 4.340 0.002 0.000 0.367 133 Q C 0.118 176.141 176.000 0.038 0.000 1.369 133 Q CA 1.673 57.535 55.803 0.098 0.000 1.080 133 Q CB -1.369 27.447 28.738 0.129 0.000 1.223 133 Q HN 1.557 nan 8.270 nan 0.000 0.315 134 G N -0.076 108.719 108.800 -0.009 0.000 2.351 134 G HA2 0.077 4.038 3.960 0.002 0.000 0.472 134 G HA3 0.077 4.038 3.960 0.002 0.000 0.472 134 G C -0.242 174.574 174.900 -0.139 0.000 1.570 134 G CA -0.247 44.816 45.100 -0.062 0.000 0.921 134 G HN 0.325 nan 8.290 nan 0.000 0.674 135 R N -0.036 120.293 120.500 -0.285 0.000 2.308 135 R HA 0.140 4.481 4.340 0.002 0.000 0.202 135 R C 1.828 177.985 176.300 -0.239 0.000 0.898 135 R CA 0.431 56.389 56.100 -0.236 0.000 1.046 135 R CB -0.130 30.036 30.300 -0.223 0.000 1.026 135 R HN 0.739 nan 8.270 nan 0.000 0.512 136 H N -0.311 118.746 119.070 -0.022 0.000 2.319 136 H HA -0.055 4.502 4.556 0.002 0.000 0.299 136 H C 1.850 177.167 175.328 -0.018 0.000 1.092 136 H CA 1.817 57.857 56.048 -0.013 0.000 1.302 136 H CB -0.128 29.622 29.762 -0.021 0.000 1.373 136 H HN 0.106 nan 8.280 nan 0.000 0.497 137 S N 0.501 116.221 115.700 0.032 0.000 2.402 137 S HA 0.060 4.531 4.470 0.002 0.000 0.229 137 S C 1.444 176.011 174.600 -0.055 0.000 1.021 137 S CA 0.450 58.628 58.200 -0.037 0.000 0.974 137 S CB -0.144 62.986 63.200 -0.117 0.000 0.800 137 S HN 0.525 nan 8.310 nan 0.000 0.484 141 L N 1.554 122.604 121.223 -0.289 0.000 1.994 141 L HA -0.109 4.232 4.340 0.002 0.000 0.208 141 L C 2.635 178.915 176.870 -0.983 0.000 1.071 141 L CA 2.055 56.396 54.840 -0.832 0.000 0.745 141 L CB -1.250 39.994 42.059 -1.359 0.000 0.892 141 L HN 0.162 nan 8.230 nan 0.000 0.431 142 A N 0.081 122.374 122.820 -0.878 0.000 2.024 142 A HA -0.223 4.098 4.320 0.002 0.000 0.220 142 A C 2.109 179.540 177.584 -0.255 0.000 1.164 142 A CA 1.845 53.660 52.037 -0.370 0.000 0.643 142 A CB -0.486 18.462 19.000 -0.086 0.000 0.806 142 A HN 0.697 nan 8.150 nan 0.000 0.451 143 Q N -2.260 117.339 119.800 -0.335 0.000 2.282 143 Q HA 0.195 4.536 4.340 0.002 0.000 0.206 143 Q C 0.241 176.013 176.000 -0.380 0.000 0.878 143 Q CA 0.158 55.789 55.803 -0.287 0.000 0.944 143 Q CB 0.102 28.702 28.738 -0.229 0.000 1.100 143 Q HN 0.545 nan 8.270 nan 0.000 0.509 144 N N 0.381 118.755 118.700 -0.543 0.000 2.166 144 N HA 0.103 4.844 4.740 0.002 0.000 0.213 144 N C 0.332 175.676 175.510 -0.277 0.000 1.222 144 N CA 0.026 52.743 53.050 -0.556 0.000 0.900 144 N CB 1.636 39.391 38.487 -1.220 0.000 1.055 144 N HN 0.028 nan 8.380 nan 0.000 0.515 148 Y N 1.713 121.977 120.300 -0.060 0.000 2.184 148 Y HA 0.082 4.633 4.550 0.002 0.000 0.290 148 Y C 2.120 178.045 175.900 0.042 0.000 1.129 148 Y CA 0.651 58.749 58.100 -0.003 0.000 1.144 148 Y CB -0.249 38.210 38.460 -0.001 0.000 0.995 148 Y HN 0.065 nan 8.280 nan 0.000 0.513 149 L N 0.501 121.856 121.223 0.220 0.000 2.129 149 L HA -0.252 4.090 4.340 0.002 0.000 0.212 149 L C 1.577 178.533 176.870 0.143 0.000 1.087 149 L CA 1.536 56.501 54.840 0.207 0.000 0.757 149 L CB -1.035 41.137 42.059 0.189 0.000 0.896 149 L HN 0.306 nan 8.230 nan 0.000 0.434 150 N N -0.376 118.371 118.700 0.078 0.000 2.515 150 N HA -0.090 4.651 4.740 0.002 0.000 0.191 150 N C 0.571 176.102 175.510 0.034 0.000 1.182 150 N CA 0.452 53.528 53.050 0.045 0.000 0.879 150 N CB 0.071 38.562 38.487 0.007 0.000 0.984 150 N HN 0.406 nan 8.380 nan 0.000 0.453 151 D N -0.084 120.348 120.400 0.052 0.000 2.407 151 D HA 0.124 4.765 4.640 0.002 0.000 0.208 151 D C 0.507 176.845 176.300 0.064 0.000 1.083 151 D CA -0.062 53.963 54.000 0.041 0.000 0.844 151 D CB 0.880 41.697 40.800 0.029 0.000 0.967 151 D HN 0.174 nan 8.370 nan 0.000 0.506 152 L N 1.581 122.855 121.223 0.085 0.000 2.534 152 L HA 0.106 4.447 4.340 0.002 0.000 0.271 152 L C 1.722 178.615 176.870 0.039 0.000 1.178 152 L CA 0.116 54.998 54.840 0.069 0.000 0.907 152 L CB 0.850 42.951 42.059 0.070 0.000 1.164 152 L HN -0.268 nan 8.230 nan 0.000 0.482 153 R N 1.462 121.979 120.500 0.028 0.000 2.307 153 R HA 0.039 4.380 4.340 0.002 0.000 0.199 153 R C -0.365 175.938 176.300 0.005 0.000 1.000 153 R CA 0.266 56.376 56.100 0.018 0.000 1.023 153 R CB -0.055 30.256 30.300 0.019 0.000 0.908 153 R HN 0.672 nan 8.270 nan 0.000 0.473 154 D N -2.006 118.388 120.400 -0.010 0.000 2.912 154 D HA -0.046 4.595 4.640 0.002 0.000 0.263 154 D C -1.818 174.426 176.300 -0.093 0.000 1.152 154 D CA -0.505 53.473 54.000 -0.036 0.000 0.728 154 D CB 1.413 42.196 40.800 -0.029 0.000 1.337 154 D HN -0.203 nan 8.370 nan 0.000 0.435 155 V N 3.117 122.933 119.914 -0.163 0.000 2.304 155 V HA 0.798 4.920 4.120 0.002 0.000 0.269 155 V C -1.003 174.828 176.094 -0.439 0.000 1.036 155 V CA 0.258 62.336 62.300 -0.370 0.000 0.840 155 V CB -0.274 31.286 31.823 -0.440 0.000 1.036 155 V HN 0.663 nan 8.190 nan 0.000 0.466 156 N N 2.351 120.860 118.700 -0.319 0.000 3.179 156 N HA 0.248 4.989 4.740 0.002 0.000 0.250 156 N C 0.508 175.980 175.510 -0.063 0.000 1.507 156 N CA -0.241 52.729 53.050 -0.132 0.000 0.883 156 N CB 0.938 39.411 38.487 -0.024 0.000 1.435 156 N HN 0.343 nan 8.380 nan 0.000 0.532 157 E N 0.153 120.372 120.200 0.032 0.000 2.021 157 E HA -0.311 4.040 4.350 0.002 0.000 0.200 157 E C 0.718 177.327 176.600 0.014 0.000 1.015 157 E CA 2.189 58.607 56.400 0.030 0.000 0.824 157 E CB -0.182 29.547 29.700 0.049 0.000 0.762 157 E HN 0.657 nan 8.360 nan 0.000 0.454 158 E N 0.400 120.612 120.200 0.021 0.000 2.086 158 E HA -0.256 4.095 4.350 0.002 0.000 0.200 158 E C 2.109 178.733 176.600 0.039 0.000 1.012 158 E CA 1.755 58.172 56.400 0.028 0.000 0.812 158 E CB -0.159 29.557 29.700 0.026 0.000 0.743 158 E HN 0.259 nan 8.360 nan 0.000 0.453 159 E N 0.210 120.424 120.200 0.022 0.000 2.107 159 E HA -0.051 4.300 4.350 0.002 0.000 0.191 159 E C 1.798 178.444 176.600 0.076 0.000 0.982 159 E CA 0.707 57.129 56.400 0.037 0.000 0.809 159 E CB 0.006 29.704 29.700 -0.002 0.000 0.756 159 E HN 0.296 nan 8.360 nan 0.000 0.459 160 I N -0.333 120.265 120.570 0.046 0.000 2.353 160 I HA -0.190 3.981 4.170 0.002 0.000 0.248 160 I C 1.968 178.242 176.117 0.262 0.000 1.119 160 I CA 1.098 62.484 61.300 0.144 0.000 1.417 160 I CB -0.225 37.791 38.000 0.027 0.000 1.078 160 I HN 0.071 nan 8.210 nan 0.000 0.421 161 T N 0.386 115.009 114.554 0.114 0.000 2.821 161 T HA -0.170 4.181 4.350 0.002 0.000 0.267 161 T C 2.038 176.866 174.700 0.212 0.000 1.046 161 T CA 1.101 63.254 62.100 0.089 0.000 1.139 161 T CB -0.230 68.649 68.868 0.019 0.000 0.871 161 T HN 0.293 nan 8.240 nan 0.000 0.454 162 R N 0.610 121.220 120.500 0.183 0.000 2.096 162 R HA -0.116 4.225 4.340 0.002 0.000 0.235 162 R C 2.384 178.835 176.300 0.252 0.000 1.127 162 R CA 1.371 57.582 56.100 0.185 0.000 0.968 162 R CB -0.120 30.262 30.300 0.137 0.000 0.861 162 R HN 0.194 nan 8.270 nan 0.000 0.440 163 Q N -0.384 119.600 119.800 0.306 0.000 2.172 163 Q HA -0.052 4.289 4.340 0.002 0.000 0.200 163 Q C 1.577 177.775 176.000 0.330 0.000 0.964 163 Q CA 1.393 57.397 55.803 0.334 0.000 0.855 163 Q CB -0.204 28.736 28.738 0.337 0.000 0.918 163 Q HN 0.287 nan 8.270 nan 0.000 0.444 164 F N 0.898 120.985 119.950 0.229 0.000 2.216 164 F HA -0.170 4.358 4.527 0.001 0.000 0.300 164 F C 2.266 178.224 175.800 0.264 0.000 1.085 164 F CA 1.479 59.653 58.000 0.290 0.000 1.326 164 F CB -0.180 38.938 39.000 0.196 0.000 1.027 164 F HN 0.217 nan 8.300 nan 0.000 0.497 165 E N 1.186 121.607 120.200 0.369 0.000 2.017 165 E HA -0.178 4.173 4.350 0.002 0.000 0.193 165 E C 1.154 177.901 176.600 0.246 0.000 0.997 165 E CA 0.783 57.341 56.400 0.264 0.000 0.804 165 E CB -0.144 29.678 29.700 0.204 0.000 0.757 165 E HN 0.279 nan 8.360 nan 0.000 0.448 169 G N 0.566 109.486 108.800 0.200 0.000 2.434 169 G HA2 -0.179 3.782 3.960 0.002 0.000 0.214 169 G HA3 -0.179 3.782 3.960 0.002 0.000 0.214 169 G C 1.184 176.105 174.900 0.034 0.000 1.202 169 G CA 1.327 46.501 45.100 0.124 0.000 0.788 169 G HN 0.215 nan 8.290 nan 0.000 0.539 170 D N 0.304 120.762 120.400 0.097 0.000 2.218 170 D HA -0.083 4.558 4.640 0.002 0.000 0.204 170 D C 2.278 178.456 176.300 -0.204 0.000 0.976 170 D CA 0.072 54.127 54.000 0.093 0.000 0.853 170 D CB -0.157 40.887 40.800 0.406 0.000 0.939 170 D HN 0.187 nan 8.370 nan 0.000 0.481 171 L N 1.019 121.974 121.223 -0.447 0.000 2.093 171 L HA -0.074 4.268 4.340 0.002 0.000 0.208 171 L C 2.222 178.763 176.870 -0.548 0.000 1.085 171 L CA 1.330 55.592 54.840 -0.962 0.000 0.755 171 L CB -0.437 41.143 42.059 -0.799 0.000 0.904 171 L HN -0.037 nan 8.230 nan 0.000 0.435 172 R N 0.469 120.708 120.500 -0.436 0.000 2.127 172 R HA -0.138 4.203 4.340 0.002 0.000 0.238 172 R C 2.021 177.994 176.300 -0.545 0.000 1.134 172 R CA 1.681 57.243 56.100 -0.897 0.000 0.975 172 R CB -0.294 29.368 30.300 -1.063 0.000 0.865 172 R HN 0.425 nan 8.270 nan 0.000 0.447 173 A N 0.038 122.646 122.820 -0.354 0.000 2.167 173 A HA 0.169 4.490 4.320 0.002 0.000 0.214 173 A C 2.088 179.542 177.584 -0.218 0.000 1.151 173 A CA 0.937 52.835 52.037 -0.232 0.000 0.735 173 A CB -0.329 18.593 19.000 -0.130 0.000 0.802 173 A HN 0.505 nan 8.150 nan 0.000 0.467 174 A N -0.101 122.529 122.820 -0.317 0.000 2.206 174 A HA 0.095 4.416 4.320 0.002 0.000 0.211 174 A C 0.715 178.158 177.584 -0.237 0.000 1.158 174 A CA 0.357 52.220 52.037 -0.291 0.000 0.761 174 A CB -0.473 18.178 19.000 -0.581 0.000 0.801 174 A HN 0.515 nan 8.150 nan 0.000 0.473 175 N N -0.262 118.291 118.700 -0.245 0.000 2.688 175 N HA -0.144 4.597 4.740 0.002 0.000 0.258 175 N C -0.628 174.796 175.510 -0.144 0.000 1.016 175 N CA 0.976 53.918 53.050 -0.180 0.000 0.747 175 N CB -1.275 37.131 38.487 -0.135 0.000 0.895 175 N HN 0.539 nan 8.380 nan 0.000 0.543 176 L N -0.059 121.077 121.223 -0.145 0.000 2.352 176 L HA 0.439 4.780 4.340 0.002 0.000 0.269 176 L C -1.520 175.339 176.870 -0.019 0.000 1.034 176 L CA -1.868 52.914 54.840 -0.097 0.000 0.806 176 L CB 0.826 42.819 42.059 -0.110 0.000 1.244 176 L HN -0.194 nan 8.230 nan 0.000 0.447 177 P HA 0.035 nan 4.420 nan 0.000 0.252 177 P C 0.295 177.609 177.300 0.024 0.000 1.635 177 P CA -0.098 63.027 63.100 0.042 0.000 1.206 177 P CB -0.192 31.553 31.700 0.075 0.000 1.911 178 G N 2.300 111.132 108.800 0.053 0.000 2.572 178 G HA2 0.228 4.189 3.960 0.002 0.000 0.254 178 G HA3 0.228 4.189 3.960 0.002 0.000 0.254 178 G C 0.461 175.216 174.900 -0.243 0.000 0.688 178 G CA 0.313 45.404 45.100 -0.014 0.000 1.025 178 G HN 0.732 nan 8.290 nan 0.000 0.313 179 G N -0.803 107.654 108.800 -0.571 0.000 2.225 179 G HA2 0.524 4.485 3.960 0.002 0.000 0.184 179 G HA3 0.524 4.485 3.960 0.002 0.000 0.184 179 G C -0.609 173.583 174.900 -1.180 0.000 2.549 179 G CA 0.543 44.675 45.100 -1.614 0.000 0.925 179 G HN 1.894 nan 8.290 nan 0.000 0.550 180 S N 0.160 115.326 115.700 -0.890 0.000 2.658 180 S HA 0.688 5.159 4.470 0.002 0.000 0.312 180 S C 0.031 174.858 174.600 0.378 0.000 1.006 180 S CA 0.455 58.638 58.200 -0.029 0.000 0.855 180 S CB 0.764 63.992 63.200 0.048 0.000 1.053 180 S HN 2.101 nan 8.310 nan 0.000 0.455 181 S N 3.441 119.389 115.700 0.414 0.000 2.707 181 S HA 0.965 5.436 4.470 0.002 0.000 0.276 181 S C 0.158 174.997 174.600 0.399 0.000 1.179 181 S CA -0.084 58.338 58.200 0.370 0.000 0.992 181 S CB 1.508 64.865 63.200 0.262 0.000 1.030 181 S HN 1.831 nan 8.310 nan 0.000 0.554 182 A N 0.516 123.532 122.820 0.325 0.000 2.572 182 A HA 0.790 5.112 4.320 0.002 0.000 0.295 182 A C -1.405 176.252 177.584 0.122 0.000 1.072 182 A CA -0.770 51.413 52.037 0.243 0.000 0.691 182 A CB 1.380 20.760 19.000 0.634 0.000 1.291 182 A HN 1.080 nan 8.150 nan 0.000 0.404 183 L N 2.630 123.811 121.223 -0.071 0.000 2.580 183 L HA 0.600 4.941 4.340 0.002 0.000 0.266 183 L C -1.837 174.978 176.870 -0.091 0.000 0.955 183 L CA -0.401 54.427 54.840 -0.020 0.000 0.886 183 L CB 1.149 43.172 42.059 -0.060 0.000 1.263 183 L HN 0.727 nan 8.230 nan 0.000 0.406 184 I N 5.506 126.121 120.570 0.074 0.000 2.465 184 I HA 0.471 4.643 4.170 0.002 0.000 0.291 184 I C -0.610 175.547 176.117 0.067 0.000 1.014 184 I CA -0.630 60.679 61.300 0.015 0.000 1.093 184 I CB 2.277 40.381 38.000 0.173 0.000 1.267 184 I HN 0.449 nan 8.210 nan 0.000 0.431 185 I N 5.730 126.251 120.570 -0.082 0.000 2.389 185 I HA 0.376 4.547 4.170 0.002 0.000 0.288 185 I C -0.981 175.115 176.117 -0.035 0.000 0.999 185 I CA -0.394 60.949 61.300 0.073 0.000 1.129 185 I CB 1.372 39.433 38.000 0.102 0.000 1.288 185 I HN 0.326 nan 8.210 nan 0.000 0.444 186 F N 5.612 125.687 119.950 0.210 0.000 2.415 186 F HA 0.540 5.068 4.527 0.002 0.000 0.348 186 F C -0.025 175.928 175.800 0.255 0.000 1.119 186 F CA -0.910 57.207 58.000 0.194 0.000 1.069 186 F CB 1.710 40.802 39.000 0.153 0.000 1.124 186 F HN 0.026 nan 8.300 nan 0.000 0.472 187 V N 4.345 124.487 119.914 0.381 0.000 2.409 187 V HA 0.499 4.620 4.120 0.002 0.000 0.290 187 V C -0.407 175.902 176.094 0.359 0.000 1.017 187 V CA -0.812 61.712 62.300 0.372 0.000 0.841 187 V CB 1.576 33.610 31.823 0.352 0.000 1.003 187 V HN 0.723 nan 8.190 nan 0.000 0.426 188 R N 3.356 124.068 120.500 0.353 0.000 2.637 188 R HA 0.617 4.958 4.340 0.002 0.000 0.291 188 R C -1.756 174.716 176.300 0.286 0.000 0.963 188 R CA -0.637 55.634 56.100 0.285 0.000 0.901 188 R CB 1.801 32.221 30.300 0.200 0.000 1.160 188 R HN 0.676 nan 8.270 nan 0.000 0.457 189 Y N 3.549 123.887 120.300 0.064 0.000 2.364 189 Y HA 0.350 4.901 4.550 0.002 0.000 0.340 189 Y C -1.250 174.563 175.900 -0.144 0.000 0.975 189 Y CA -0.741 57.246 58.100 -0.188 0.000 1.089 189 Y CB 1.482 39.728 38.460 -0.358 0.000 1.192 189 Y HN 0.599 nan 8.280 nan 0.000 0.454 190 E N 6.005 125.657 120.200 -0.913 0.000 2.218 190 E HA 0.214 4.565 4.350 0.002 0.000 0.263 190 E C -0.512 175.477 176.600 -1.018 0.000 0.879 190 E CA -0.795 55.183 56.400 -0.703 0.000 0.762 190 E CB 2.106 31.582 29.700 -0.372 0.000 1.166 190 E HN 0.854 nan 8.360 nan 0.000 0.415 191 K N 2.076 122.026 120.400 -0.750 0.000 2.103 191 K HA -0.128 4.193 4.320 0.002 0.000 0.207 191 K C 0.051 176.495 176.600 -0.261 0.000 1.048 191 K CA 1.342 57.373 56.287 -0.426 0.000 0.930 191 K CB 0.196 32.651 32.500 -0.076 0.000 0.716 191 K HN 0.159 nan 8.250 nan 0.000 0.444 192 K N 1.446 121.716 120.400 -0.216 0.000 2.499 192 K HA 0.214 4.535 4.320 0.002 0.000 0.215 192 K C -2.580 173.935 176.600 -0.142 0.000 1.041 192 K CA -1.744 54.464 56.287 -0.132 0.000 1.031 192 K CB 1.592 34.048 32.500 -0.072 0.000 1.479 192 K HN 0.106 nan 8.250 nan 0.000 0.518 193 P HA -0.003 nan 4.420 nan 0.000 0.271 193 P C 0.189 177.468 177.300 -0.036 0.000 1.216 193 P CA -0.149 62.823 63.100 -0.214 0.000 0.776 193 P CB 1.638 33.064 31.700 -0.457 0.000 0.881 194 T N 0.486 115.042 114.554 0.004 0.000 3.356 194 T HA 0.198 4.549 4.350 0.002 0.000 0.220 194 T C 0.370 175.192 174.700 0.204 0.000 0.963 194 T CA 0.084 62.230 62.100 0.076 0.000 1.540 194 T CB -0.289 68.593 68.868 0.023 0.000 1.320 194 T HN 0.670 nan 8.240 nan 0.000 0.448 195 E N -0.140 120.169 120.200 0.182 0.000 2.416 195 E HA 0.655 5.006 4.350 0.002 0.000 0.280 195 E C -1.675 174.976 176.600 0.085 0.000 1.055 195 E CA -1.509 54.972 56.400 0.136 0.000 0.825 195 E CB 1.381 31.064 29.700 -0.028 0.000 1.312 195 E HN 0.775 nan 8.360 nan 0.000 0.452 196 A N 1.004 123.812 122.820 -0.021 0.000 2.608 196 A HA 0.627 4.948 4.320 0.002 0.000 0.292 196 A C -1.406 176.094 177.584 -0.140 0.000 1.066 196 A CA -0.956 51.054 52.037 -0.045 0.000 0.676 196 A CB 1.516 20.535 19.000 0.031 0.000 1.277 196 A HN 0.511 nan 8.150 nan 0.000 0.413 197 R N 0.430 120.846 120.500 -0.139 0.000 2.265 197 R HA 0.564 4.905 4.340 0.002 0.000 0.314 197 R C -1.027 175.152 176.300 -0.202 0.000 1.053 197 R CA -0.288 55.710 56.100 -0.169 0.000 0.931 197 R CB 1.190 31.393 30.300 -0.162 0.000 1.024 197 R HN 0.412 nan 8.270 nan 0.000 0.457 198 V N 3.273 123.076 119.914 -0.185 0.000 2.789 198 V HA 0.298 4.419 4.120 0.002 0.000 0.311 198 V C -0.357 175.671 176.094 -0.109 0.000 1.073 198 V CA -0.933 61.276 62.300 -0.151 0.000 0.921 198 V CB 2.474 34.252 31.823 -0.075 0.000 1.009 198 V HN 0.435 nan 8.190 nan 0.000 0.426 199 V N 2.912 122.767 119.914 -0.099 0.000 2.275 199 V HA 0.525 4.646 4.120 0.002 0.000 0.272 199 V C 1.004 177.130 176.094 0.052 0.000 1.028 199 V CA 0.017 62.312 62.300 -0.007 0.000 0.810 199 V CB 0.712 32.580 31.823 0.076 0.000 1.043 199 V HN 1.272 nan 8.190 nan 0.000 0.453 200 G N 4.508 113.353 108.800 0.076 0.000 2.196 200 G HA2 -0.259 3.702 3.960 0.002 0.000 0.261 200 G HA3 -0.259 3.702 3.960 0.002 0.000 0.261 200 G C 0.864 175.845 174.900 0.135 0.000 0.832 200 G CA 1.144 46.310 45.100 0.110 0.000 1.246 200 G HN 0.972 nan 8.290 nan 0.000 0.383 201 R N -1.873 118.757 120.500 0.216 0.000 3.385 201 R HA -0.176 4.165 4.340 0.002 0.000 0.368 201 R C 0.941 177.333 176.300 0.153 0.000 0.508 201 R CA 2.244 58.440 56.100 0.160 0.000 1.497 201 R CB -1.514 28.816 30.300 0.050 0.000 1.814 201 R HN 0.802 nan 8.270 nan 0.000 0.356 202 Q N 0.840 120.572 119.800 -0.114 0.000 2.288 202 Q HA 0.474 4.815 4.340 0.002 0.000 0.254 202 Q C -0.441 175.391 176.000 -0.280 0.000 0.932 202 Q CA -0.259 55.156 55.803 -0.647 0.000 0.902 202 Q CB 0.691 29.006 28.738 -0.706 0.000 1.203 202 Q HN 0.321 nan 8.270 nan 0.000 0.415 203 I N 4.083 124.493 120.570 -0.266 0.000 2.312 203 I HA 0.139 4.310 4.170 0.002 0.000 0.291 203 I C -0.351 175.591 176.117 -0.291 0.000 1.031 203 I CA -0.669 60.527 61.300 -0.173 0.000 1.293 203 I CB 1.280 39.242 38.000 -0.064 0.000 1.403 203 I HN 0.358 nan 8.210 nan 0.000 0.484 204 V N 9.291 128.946 119.914 -0.432 0.000 2.555 204 V HA 0.152 4.273 4.120 0.002 0.000 0.286 204 V C -1.606 174.322 176.094 -0.277 0.000 1.044 204 V CA -1.102 60.822 62.300 -0.627 0.000 1.026 204 V CB 0.523 31.855 31.823 -0.819 0.000 0.981 204 V HN 0.635 nan 8.190 nan 0.000 0.480 205 P HA 0.236 nan 4.420 nan 0.000 0.276 205 P C -0.328 176.944 177.300 -0.047 0.000 1.244 205 P CA -0.592 62.477 63.100 -0.052 0.000 0.801 205 P CB 0.923 32.634 31.700 0.018 0.000 1.006 206 E N 0.090 120.274 120.200 -0.027 0.000 2.376 206 E HA 0.314 4.665 4.350 0.002 0.000 0.266 206 E C 0.731 177.328 176.600 -0.004 0.000 1.009 206 E CA 0.560 56.947 56.400 -0.022 0.000 0.902 206 E CB -0.180 29.512 29.700 -0.013 0.000 0.972 206 E HN 0.810 nan 8.360 nan 0.000 0.439 207 G N 2.627 111.424 108.800 -0.005 0.000 2.215 207 G HA2 -0.033 3.928 3.960 0.002 0.000 0.198 207 G HA3 -0.033 3.928 3.960 0.002 0.000 0.198 207 G C 0.348 175.259 174.900 0.020 0.000 1.047 207 G CA -0.089 45.016 45.100 0.008 0.000 0.747 207 G HN 1.073 nan 8.290 nan 0.000 0.495 211 F N 1.849 121.791 119.950 -0.012 0.000 2.529 211 F HA 0.341 4.869 4.527 0.002 0.000 0.365 211 F C 0.374 176.167 175.800 -0.012 0.000 1.102 211 F CA 1.140 59.131 58.000 -0.015 0.000 1.271 211 F CB 1.154 40.139 39.000 -0.025 0.000 1.120 211 F HN 0.237 nan 8.300 nan 0.000 0.579 212 T N 1.751 115.732 114.554 -0.955 0.000 3.413 212 T HA 0.263 4.614 4.350 0.002 0.000 0.187 212 T C -0.016 174.127 174.700 -0.929 0.000 0.961 212 T CA 0.430 62.129 62.100 -0.669 0.000 1.085 212 T CB -0.228 68.457 68.868 -0.306 0.000 1.345 212 T HN 0.670 nan 8.240 nan 0.000 0.326 213 S N -0.234 115.095 115.700 -0.618 0.000 3.849 213 S HA -0.164 4.308 4.470 0.002 0.000 0.654 213 S C 1.364 175.886 174.600 -0.130 0.000 1.808 213 S CA 0.033 58.011 58.200 -0.371 0.000 1.951 213 S CB -1.111 61.808 63.200 -0.469 0.000 0.330 213 S HN 0.645 nan 8.310 nan 0.000 1.627 214 V N 1.142 121.067 119.914 0.019 0.000 2.282 214 V HA -0.425 3.696 4.120 0.002 0.000 0.253 214 V C 2.626 178.782 176.094 0.102 0.000 1.048 214 V CA 3.658 66.029 62.300 0.118 0.000 1.095 214 V CB -1.985 30.024 31.823 0.310 0.000 0.742 214 V HN 1.536 nan 8.190 nan 0.000 0.483 215 A N -0.624 122.278 122.820 0.138 0.000 1.859 215 A HA -0.366 3.955 4.320 0.002 0.000 0.218 215 A C 2.314 179.937 177.584 0.064 0.000 1.209 215 A CA 2.768 54.870 52.037 0.108 0.000 0.639 215 A CB -0.794 18.277 19.000 0.118 0.000 0.835 215 A HN 0.764 nan 8.150 nan 0.000 0.450 216 E N -0.546 119.677 120.200 0.039 0.000 2.072 216 E HA -0.084 4.267 4.350 0.002 0.000 0.191 216 E C 2.127 178.734 176.600 0.012 0.000 0.985 216 E CA 0.900 57.311 56.400 0.019 0.000 0.801 216 E CB -0.251 29.448 29.700 -0.001 0.000 0.750 216 E HN 0.546 nan 8.360 nan 0.000 0.452 217 A N 0.781 123.597 122.820 -0.005 0.000 2.070 217 A HA -0.097 4.224 4.320 0.002 0.000 0.220 217 A C 1.943 179.544 177.584 0.029 0.000 1.159 217 A CA 0.792 52.827 52.037 -0.003 0.000 0.656 217 A CB -0.318 18.667 19.000 -0.025 0.000 0.800 217 A HN 0.300 nan 8.150 nan 0.000 0.453 218 L N -0.712 120.548 121.223 0.062 0.000 2.629 218 L HA 0.228 4.569 4.340 0.002 0.000 0.230 218 L C 1.150 178.136 176.870 0.192 0.000 1.151 218 L CA 0.290 55.218 54.840 0.148 0.000 0.924 218 L CB -0.389 41.736 42.059 0.110 0.000 1.137 218 L HN 0.536 nan 8.230 nan 0.000 0.457 219 G N 0.835 109.689 108.800 0.090 0.000 2.462 219 G HA2 -0.121 3.840 3.960 0.002 0.000 0.283 219 G HA3 -0.121 3.840 3.960 0.002 0.000 0.283 219 G C 0.126 175.072 174.900 0.075 0.000 1.043 219 G CA 0.027 45.169 45.100 0.069 0.000 1.300 219 G HN 0.505 nan 8.290 nan 0.000 0.518 220 G N 0.289 109.121 108.800 0.054 0.000 2.714 220 G HA2 0.844 4.805 3.960 0.002 0.000 0.292 220 G HA3 0.844 4.805 3.960 0.002 0.000 0.292 220 G C -2.511 172.409 174.900 0.034 0.000 1.308 220 G CA -1.254 43.872 45.100 0.044 0.000 0.964 220 G HN 0.304 nan 8.290 nan 0.000 0.484 221 P HA 0.167 nan 4.420 nan 0.000 0.267 221 P C 0.517 177.836 177.300 0.032 0.000 1.209 221 P CA -0.317 62.799 63.100 0.026 0.000 0.763 221 P CB 0.774 32.487 31.700 0.022 0.000 0.816 225 V N 0.849 120.756 119.914 -0.012 0.000 2.385 225 V HA 0.404 4.525 4.120 0.002 0.000 0.269 225 V C 0.487 176.544 176.094 -0.063 0.000 1.043 225 V CA -0.432 61.835 62.300 -0.054 0.000 0.906 225 V CB 1.226 33.004 31.823 -0.075 0.000 0.995 225 V HN 0.476 nan 8.190 nan 0.000 0.467 226 V N 6.107 125.975 119.914 -0.077 0.000 2.667 226 V HA 0.941 5.062 4.120 0.002 0.000 0.308 226 V C 0.442 176.464 176.094 -0.121 0.000 1.048 226 V CA -0.105 62.144 62.300 -0.084 0.000 0.928 226 V CB 1.884 33.663 31.823 -0.073 0.000 1.004 226 V HN 0.975 nan 8.190 nan 0.000 0.444 230 F N 1.808 121.698 119.950 -0.099 0.000 2.333 230 F HA 0.025 4.553 4.527 0.002 0.000 0.300 230 F C 2.182 177.962 175.800 -0.033 0.000 1.083 230 F CA 0.849 58.806 58.000 -0.072 0.000 1.395 230 F CB 0.152 39.083 39.000 -0.115 0.000 1.056 230 F HN 0.319 nan 8.300 nan 0.000 0.529 231 R N 0.789 121.356 120.500 0.111 0.000 2.152 231 R HA -0.088 4.253 4.340 0.002 0.000 0.232 231 R C 1.260 177.583 176.300 0.038 0.000 1.117 231 R CA 1.329 57.466 56.100 0.062 0.000 0.981 231 R CB -0.501 29.817 30.300 0.030 0.000 0.870 231 R HN 0.368 nan 8.270 nan 0.000 0.451 232 R N 0.591 121.100 120.500 0.014 0.000 2.700 232 R HA 0.232 4.573 4.340 0.002 0.000 0.377 232 R C -0.804 175.499 176.300 0.006 0.000 1.130 232 R CA -0.298 55.804 56.100 0.003 0.000 1.055 232 R CB 0.280 30.569 30.300 -0.018 0.000 1.387 232 R HN -0.138 nan 8.270 nan 0.000 0.580 233 D N 1.514 121.939 120.400 0.042 0.000 2.256 233 D HA 0.283 4.924 4.640 0.002 0.000 0.240 233 D C -1.745 174.601 176.300 0.077 0.000 1.062 233 D CA -2.399 51.642 54.000 0.068 0.000 0.832 233 D CB 2.408 43.296 40.800 0.146 0.000 1.135 233 D HN -0.110 nan 8.370 nan 0.000 0.484 234 P HA -0.007 nan 4.420 nan 0.000 0.213 234 P C -0.272 177.025 177.300 -0.004 0.000 1.170 234 P CA 0.732 63.839 63.100 0.012 0.000 0.893 234 P CB 0.197 31.890 31.700 -0.011 0.000 0.784 235 R N 0.534 120.988 120.500 -0.077 0.000 2.504 235 R HA 0.314 4.655 4.340 0.002 0.000 0.291 235 R C 0.347 176.633 176.300 -0.023 0.000 0.974 235 R CA 0.567 56.511 56.100 -0.260 0.000 1.077 235 R CB -0.679 29.125 30.300 -0.827 0.000 0.926 235 R HN 0.164 nan 8.270 nan 0.000 0.407 236 A N 2.222 125.068 122.820 0.043 0.000 2.301 236 A HA -0.144 4.177 4.320 0.002 0.000 0.283 236 A C 0.910 178.591 177.584 0.162 0.000 1.419 236 A CA 0.611 52.776 52.037 0.214 0.000 0.730 236 A CB -1.556 17.742 19.000 0.498 0.000 1.161 236 A HN 0.957 nan 8.150 nan 0.000 0.356 237 A N 0.653 123.534 122.820 0.101 0.000 2.308 237 A HA 0.364 4.685 4.320 0.002 0.000 0.217 237 A C 1.295 178.922 177.584 0.072 0.000 1.216 237 A CA 0.989 53.072 52.037 0.075 0.000 0.864 237 A CB 0.057 19.088 19.000 0.052 0.000 0.902 237 A HN 0.651 nan 8.150 nan 0.000 0.499 238 K N 0.089 120.548 120.400 0.099 0.000 2.514 238 K HA 0.411 4.733 4.320 0.002 0.000 0.207 238 K C 0.388 177.091 176.600 0.173 0.000 1.035 238 K CA 0.363 56.723 56.287 0.121 0.000 1.113 238 K CB 0.513 33.085 32.500 0.119 0.000 0.846 238 K HN 0.568 nan 8.250 nan 0.000 0.491 239 G N 1.726 110.577 108.800 0.084 0.000 2.661 239 G HA2 -0.167 3.794 3.960 0.002 0.000 0.685 239 G HA3 -0.167 3.794 3.960 0.002 0.000 0.685 239 G C -0.672 174.239 174.900 0.018 0.000 1.298 239 G CA -0.559 44.499 45.100 -0.071 0.000 0.855 239 G HN 0.235 nan 8.290 nan 0.000 0.560 240 I N -3.195 117.247 120.570 -0.213 0.000 3.174 240 I HA 0.839 5.010 4.170 0.002 0.000 0.313 240 I C -1.213 174.796 176.117 -0.181 0.000 1.155 240 I CA -1.695 59.568 61.300 -0.062 0.000 0.977 240 I CB 2.310 40.237 38.000 -0.121 0.000 1.248 240 I HN 0.519 nan 8.210 nan 0.000 0.453 241 Y N 0.732 121.093 120.300 0.103 0.000 2.328 241 Y HA 0.451 5.003 4.550 0.002 0.000 0.337 241 Y C 0.123 176.078 175.900 0.093 0.000 0.966 241 Y CA -0.544 57.637 58.100 0.134 0.000 1.136 241 Y CB 2.168 40.715 38.460 0.145 0.000 1.170 241 Y HN 0.471 nan 8.280 nan 0.000 0.470 242 T N 5.716 120.406 114.554 0.226 0.000 2.780 242 T HA 0.497 4.848 4.350 0.002 0.000 0.294 242 T C -0.138 174.733 174.700 0.284 0.000 0.949 242 T CA -0.250 61.972 62.100 0.204 0.000 1.074 242 T CB -0.030 68.934 68.868 0.159 0.000 0.910 242 T HN 0.371 nan 8.240 nan 0.000 0.501 243 I N 3.428 124.142 120.570 0.240 0.000 2.378 243 I HA 0.343 4.514 4.170 0.002 0.000 0.291 243 I C -0.373 175.872 176.117 0.214 0.000 0.992 243 I CA -0.823 60.636 61.300 0.264 0.000 1.154 243 I CB 1.366 39.477 38.000 0.185 0.000 1.315 243 I HN 0.615 nan 8.210 nan 0.000 0.448 244 H N 4.458 123.709 119.070 0.302 0.000 2.505 244 H HA 0.546 5.103 4.556 0.002 0.000 0.338 244 H C -0.937 174.605 175.328 0.357 0.000 1.057 244 H CA -0.422 55.802 56.048 0.293 0.000 1.202 244 H CB 1.873 31.750 29.762 0.192 0.000 1.466 244 H HN 0.181 nan 8.280 nan 0.000 0.499 245 V N 2.465 122.598 119.914 0.364 0.000 2.448 245 V HA 0.586 4.707 4.120 0.002 0.000 0.295 245 V C -0.140 176.119 176.094 0.275 0.000 1.025 245 V CA -0.849 61.631 62.300 0.300 0.000 0.859 245 V CB 1.573 33.505 31.823 0.182 0.000 0.988 245 V HN 0.927 nan 8.190 nan 0.000 0.431 246 A N 3.789 126.794 122.820 0.309 0.000 2.540 246 A HA 0.675 4.996 4.320 0.002 0.000 0.340 246 A C 0.346 178.039 177.584 0.183 0.000 1.424 246 A CA -0.313 51.855 52.037 0.219 0.000 0.940 246 A CB 0.326 19.562 19.000 0.393 0.000 1.149 246 A HN 0.953 nan 8.150 nan 0.000 0.505 247 S N 1.800 117.565 115.700 0.108 0.000 2.508 247 S HA 0.728 5.199 4.470 0.002 0.000 0.284 247 S C -0.716 173.990 174.600 0.176 0.000 1.192 247 S CA -0.520 57.749 58.200 0.114 0.000 1.070 247 S CB 1.294 64.518 63.200 0.039 0.000 1.004 247 S HN 1.195 nan 8.310 nan 0.000 0.493 248 L N 2.984 124.348 121.223 0.235 0.000 2.595 248 L HA 0.715 5.056 4.340 0.002 0.000 0.259 248 L C -0.005 177.047 176.870 0.303 0.000 1.033 248 L CA 1.218 56.230 54.840 0.287 0.000 0.901 248 L CB 0.764 42.921 42.059 0.162 0.000 1.151 248 L HN 1.339 nan 8.230 nan 0.000 0.453 249 G N 3.043 112.140 108.800 0.494 0.000 2.278 249 G HA2 -0.042 3.919 3.960 0.002 0.000 0.265 249 G HA3 -0.042 3.919 3.960 0.002 0.000 0.265 249 G C -0.499 174.470 174.900 0.116 0.000 1.329 249 G CA -0.088 45.170 45.100 0.262 0.000 1.017 249 G HN 0.753 nan 8.290 nan 0.000 0.472 250 N N -0.012 118.727 118.700 0.064 0.000 2.235 250 N HA 0.282 5.023 4.740 0.002 0.000 0.209 250 N C 0.569 176.062 175.510 -0.030 0.000 1.122 250 N CA 0.558 53.610 53.050 0.003 0.000 0.845 250 N CB 0.610 39.100 38.487 0.006 0.000 1.004 250 N HN 0.461 nan 8.380 nan 0.000 0.499 251 S N 0.585 116.268 115.700 -0.030 0.000 2.614 251 S HA 0.410 4.881 4.470 0.002 0.000 0.265 251 S C 0.254 174.806 174.600 -0.080 0.000 1.303 251 S CA -0.548 57.599 58.200 -0.088 0.000 1.000 251 S CB 1.031 64.190 63.200 -0.069 0.000 0.935 251 S HN 0.265 nan 8.310 nan 0.000 0.551 252 R N -0.146 120.278 120.500 -0.127 0.000 2.750 252 R HA 0.666 5.008 4.340 0.002 0.000 0.281 252 R C -1.393 174.999 176.300 0.154 0.000 0.972 252 R CA -0.620 55.520 56.100 0.068 0.000 0.912 252 R CB 1.623 32.106 30.300 0.305 0.000 1.187 252 R HN 0.575 nan 8.270 nan 0.000 0.464 253 C N 2.828 122.242 119.300 0.190 0.000 2.446 253 C HA 0.639 5.100 4.460 0.002 0.000 0.329 253 C C -0.609 174.433 174.990 0.086 0.000 1.166 253 C CA -0.366 58.738 59.018 0.143 0.000 1.341 253 C CB 0.610 28.390 27.740 0.067 0.000 1.970 253 C HN 0.700 nan 8.230 nan 0.000 0.452 254 V N 5.610 125.551 119.914 0.044 0.000 2.864 254 V HA 0.675 4.796 4.120 0.002 0.000 0.314 254 V C -1.104 174.897 176.094 -0.156 0.000 1.073 254 V CA -0.817 61.413 62.300 -0.116 0.000 0.956 254 V CB 1.893 33.588 31.823 -0.213 0.000 1.023 254 V HN 0.908 nan 8.190 nan 0.000 0.435 255 L N 3.262 124.348 121.223 -0.229 0.000 2.282 255 L HA 0.607 4.948 4.340 0.002 0.000 0.288 255 L C -0.120 176.645 176.870 -0.175 0.000 1.033 255 L CA -0.533 54.184 54.840 -0.205 0.000 0.807 255 L CB 1.479 43.385 42.059 -0.255 0.000 1.209 255 L HN 0.861 nan 8.230 nan 0.000 0.423 256 K N 2.595 122.912 120.400 -0.138 0.000 2.138 256 K HA 0.412 4.733 4.320 0.002 0.000 0.263 256 K C -0.872 175.676 176.600 -0.086 0.000 0.965 256 K CA -0.359 55.862 56.287 -0.110 0.000 0.868 256 K CB 1.886 34.338 32.500 -0.079 0.000 1.083 256 K HN 0.408 nan 8.250 nan 0.000 0.443 257 S N 1.408 117.070 115.700 -0.063 0.000 2.680 257 S HA 0.462 4.933 4.470 0.002 0.000 0.262 257 S C 0.180 174.771 174.600 -0.015 0.000 1.138 257 S CA 0.319 58.504 58.200 -0.025 0.000 1.072 257 S CB 0.595 63.789 63.200 -0.009 0.000 1.097 257 S HN 0.982 nan 8.310 nan 0.000 0.468 258 G N 5.034 113.831 108.800 -0.004 0.000 2.601 258 G HA2 -0.269 3.692 3.960 0.002 0.000 0.306 258 G HA3 -0.269 3.692 3.960 0.002 0.000 0.306 258 G C 0.390 175.279 174.900 -0.018 0.000 1.172 258 G CA 0.339 45.437 45.100 -0.003 0.000 0.966 258 G HN 0.612 nan 8.290 nan 0.000 0.542 259 R N 1.824 122.308 120.500 -0.026 0.000 2.509 259 R HA 0.336 4.678 4.340 0.002 0.000 0.300 259 R C 0.261 176.525 176.300 -0.060 0.000 0.985 259 R CA 0.677 56.752 56.100 -0.042 0.000 1.092 259 R CB -0.065 30.214 30.300 -0.034 0.000 1.237 259 R HN 0.503 nan 8.270 nan 0.000 0.546 260 T N 0.414 114.932 114.554 -0.059 0.000 2.867 260 T HA 0.679 5.030 4.350 0.002 0.000 0.282 260 T C -0.438 174.193 174.700 -0.115 0.000 1.000 260 T CA -0.438 61.616 62.100 -0.077 0.000 1.042 260 T CB 2.113 70.950 68.868 -0.052 0.000 0.973 260 T HN 0.141 nan 8.240 nan 0.000 0.465 261 A N 2.960 125.686 122.820 -0.156 0.000 2.371 261 A HA 0.868 5.189 4.320 0.002 0.000 0.311 261 A C -0.925 176.502 177.584 -0.261 0.000 1.068 261 A CA -0.668 51.232 52.037 -0.228 0.000 0.744 261 A CB 0.805 19.634 19.000 -0.284 0.000 1.239 261 A HN 0.854 nan 8.150 nan 0.000 0.435 262 I N 2.409 122.798 120.570 -0.302 0.000 2.644 262 I HA 0.252 4.423 4.170 0.002 0.000 0.291 262 I C -0.805 175.102 176.117 -0.349 0.000 1.180 262 I CA -0.624 60.509 61.300 -0.277 0.000 1.040 262 I CB 1.961 39.882 38.000 -0.132 0.000 1.255 262 I HN 0.742 nan 8.210 nan 0.000 0.422 263 H N 6.428 125.423 119.070 -0.125 0.000 2.629 263 H HA 0.198 4.755 4.556 0.002 0.000 0.357 263 H C 0.001 175.214 175.328 -0.193 0.000 1.121 263 H CA -0.136 55.838 56.048 -0.123 0.000 1.406 263 H CB 1.951 31.670 29.762 -0.070 0.000 1.456 263 H HN 0.372 nan 8.280 nan 0.000 0.579 264 L N 1.216 122.372 121.223 -0.112 0.000 2.817 264 L HA 0.080 4.421 4.340 0.002 0.000 0.248 264 L C 0.509 177.396 176.870 0.027 0.000 1.133 264 L CA 0.377 55.022 54.840 -0.324 0.000 0.935 264 L CB 0.008 41.782 42.059 -0.475 0.000 1.266 264 L HN 0.563 nan 8.230 nan 0.000 0.535 265 S N -2.594 113.145 115.700 0.064 0.000 2.596 265 S HA 0.724 5.195 4.470 0.002 0.000 0.270 265 S C -0.499 174.090 174.600 -0.017 0.000 1.155 265 S CA -0.622 57.602 58.200 0.040 0.000 0.827 265 S CB 1.965 65.171 63.200 0.011 0.000 1.130 265 S HN -0.040 nan 8.310 nan 0.000 0.467 266 T N 3.006 117.510 114.554 -0.083 0.000 2.770 266 T HA 0.608 4.959 4.350 0.002 0.000 0.283 266 T C -2.758 171.784 174.700 -0.262 0.000 0.988 266 T CA -1.273 60.751 62.100 -0.126 0.000 0.957 266 T CB 1.170 69.990 68.868 -0.080 0.000 0.930 266 T HN 0.614 nan 8.240 nan 0.000 0.443 267 P HA 0.117 nan 4.420 nan 0.000 0.269 267 P C -0.778 176.393 177.300 -0.215 0.000 1.209 267 P CA -0.329 62.641 63.100 -0.218 0.000 0.776 267 P CB 0.459 32.105 31.700 -0.091 0.000 0.876 268 H N 0.377 119.440 119.070 -0.011 0.000 2.788 268 H HA 0.328 4.885 4.556 0.002 0.000 0.254 268 H C 0.938 176.253 175.328 -0.022 0.000 1.541 268 H CA -0.280 55.759 56.048 -0.015 0.000 1.295 268 H CB -0.006 29.748 29.762 -0.014 0.000 1.592 268 H HN 0.445 nan 8.280 nan 0.000 0.545 269 T N -1.969 112.621 114.554 0.061 0.000 2.831 269 T HA 0.529 4.880 4.350 0.002 0.000 0.287 269 T C 1.354 176.021 174.700 -0.054 0.000 1.070 269 T CA -0.404 61.698 62.100 0.003 0.000 1.010 269 T CB 1.400 70.249 68.868 -0.032 0.000 1.264 269 T HN 0.283 nan 8.240 nan 0.000 0.532 270 A N 0.648 123.378 122.820 -0.150 0.000 2.125 270 A HA 0.103 4.424 4.320 0.002 0.000 0.219 270 A C 2.370 179.816 177.584 -0.231 0.000 1.156 270 A CA 1.800 53.621 52.037 -0.360 0.000 0.671 270 A CB -1.377 17.295 19.000 -0.546 0.000 0.794 270 A HN 0.794 nan 8.150 nan 0.000 0.459 271 S N -0.212 115.405 115.700 -0.139 0.000 2.423 271 S HA -0.040 4.431 4.470 0.002 0.000 0.231 271 S C 1.311 175.873 174.600 -0.063 0.000 1.014 271 S CA 0.837 58.976 58.200 -0.102 0.000 0.965 271 S CB -0.247 62.897 63.200 -0.093 0.000 0.785 271 S HN 0.559 nan 8.310 nan 0.000 0.495 272 S N 1.208 116.880 115.700 -0.046 0.000 2.423 272 S HA 0.080 4.551 4.470 0.002 0.000 0.302 272 S C 0.994 175.611 174.600 0.029 0.000 1.143 272 S CA -0.457 57.743 58.200 0.001 0.000 1.080 272 S CB 0.022 63.236 63.200 0.022 0.000 1.081 272 S HN 0.514 nan 8.310 nan 0.000 0.522 273 H N 5.535 124.587 119.070 -0.030 0.000 2.368 273 H HA -0.148 4.410 4.556 0.002 0.000 0.292 273 H C 1.790 177.147 175.328 0.048 0.000 1.117 273 H CA 2.494 58.541 56.048 -0.001 0.000 1.231 273 H CB 0.216 29.976 29.762 -0.004 0.000 1.359 273 H HN 0.514 nan 8.280 nan 0.000 0.490 274 K N 0.131 120.505 120.400 -0.043 0.000 2.025 274 K HA -0.102 4.219 4.320 0.002 0.000 0.207 274 K C 2.198 178.785 176.600 -0.022 0.000 1.049 274 K CA 1.218 57.456 56.287 -0.083 0.000 0.933 274 K CB -0.086 32.403 32.500 -0.018 0.000 0.714 274 K HN 0.454 nan 8.250 nan 0.000 0.438 275 E N 0.758 120.970 120.200 0.019 0.000 2.017 275 E HA -0.185 4.166 4.350 0.002 0.000 0.193 275 E C 2.105 178.753 176.600 0.078 0.000 0.997 275 E CA 0.860 57.293 56.400 0.055 0.000 0.804 275 E CB -0.284 29.466 29.700 0.085 0.000 0.757 275 E HN 0.230 nan 8.360 nan 0.000 0.448 276 R N 0.157 120.663 120.500 0.009 0.000 2.117 276 R HA -0.201 4.140 4.340 0.002 0.000 0.243 276 R C 2.387 178.705 176.300 0.029 0.000 1.143 276 R CA 1.428 57.504 56.100 -0.040 0.000 0.968 276 R CB -0.275 29.894 30.300 -0.219 0.000 0.863 276 R HN 0.285 nan 8.270 nan 0.000 0.444 277 H N 0.706 119.704 119.070 -0.120 0.000 2.299 277 H HA -0.105 4.452 4.556 0.002 0.000 0.302 277 H C 2.139 177.440 175.328 -0.046 0.000 1.078 277 H CA 2.024 57.992 56.048 -0.133 0.000 1.323 277 H CB -0.092 29.488 29.762 -0.302 0.000 1.381 277 H HN 0.192 nan 8.280 nan 0.000 0.498 278 R N 0.395 120.992 120.500 0.162 0.000 2.122 278 R HA -0.142 4.199 4.340 0.002 0.000 0.236 278 R C 2.410 178.754 176.300 0.073 0.000 1.129 278 R CA 2.363 58.528 56.100 0.108 0.000 0.925 278 R CB -0.556 29.773 30.300 0.047 0.000 0.850 278 R HN 0.144 nan 8.270 nan 0.000 0.431 279 V N 1.228 121.190 119.914 0.080 0.000 2.231 279 V HA -0.317 3.804 4.120 0.002 0.000 0.248 279 V C 2.477 178.587 176.094 0.027 0.000 1.054 279 V CA 2.332 64.658 62.300 0.043 0.000 1.015 279 V CB -0.684 31.182 31.823 0.071 0.000 0.638 279 V HN 0.508 nan 8.190 nan 0.000 0.444 280 Q N -0.722 119.128 119.800 0.083 0.000 2.291 280 Q HA -0.100 4.241 4.340 0.002 0.000 0.206 280 Q C 2.173 178.152 176.000 -0.034 0.000 0.976 280 Q CA 1.426 57.245 55.803 0.028 0.000 0.875 280 Q CB -0.272 28.485 28.738 0.032 0.000 0.927 280 Q HN 0.712 nan 8.270 nan 0.000 0.450 281 A N 0.027 122.825 122.820 -0.037 0.000 2.132 281 A HA 0.210 4.531 4.320 0.002 0.000 0.213 281 A C 1.932 179.522 177.584 0.010 0.000 1.154 281 A CA 0.839 52.868 52.037 -0.014 0.000 0.753 281 A CB 0.001 19.033 19.000 0.053 0.000 0.826 281 A HN 0.311 nan 8.150 nan 0.000 0.469 282 A N -1.866 120.959 122.820 0.008 0.000 2.218 282 A HA 0.437 4.758 4.320 0.002 0.000 0.209 282 A C 1.741 179.324 177.584 -0.003 0.000 1.168 282 A CA 1.251 53.292 52.037 0.006 0.000 0.804 282 A CB -0.490 18.513 19.000 0.005 0.000 0.834 282 A HN 1.645 nan 8.150 nan 0.000 0.482 283 G N -1.813 106.981 108.800 -0.010 0.000 2.238 283 G HA2 -0.041 3.920 3.960 0.002 0.000 0.217 283 G HA3 -0.041 3.920 3.960 0.002 0.000 0.217 283 G C 0.801 175.687 174.900 -0.023 0.000 0.996 283 G CA 0.100 45.193 45.100 -0.012 0.000 0.632 283 G HN 1.386 nan 8.290 nan 0.000 0.503 284 G N -0.297 108.476 108.800 -0.044 0.000 2.544 284 G HA2 0.615 4.576 3.960 0.002 0.000 0.242 284 G HA3 0.615 4.576 3.960 0.002 0.000 0.242 284 G C 0.121 174.933 174.900 -0.146 0.000 1.247 284 G CA 0.622 45.670 45.100 -0.086 0.000 0.840 284 G HN 1.658 nan 8.290 nan 0.000 0.578 285 V N 0.597 120.416 119.914 -0.158 0.000 2.656 285 V HA 0.786 4.907 4.120 0.002 0.000 0.307 285 V C -0.929 175.047 176.094 -0.196 0.000 1.051 285 V CA -1.420 60.811 62.300 -0.115 0.000 0.893 285 V CB 1.251 33.068 31.823 -0.010 0.000 0.999 285 V HN 0.465 nan 8.190 nan 0.000 0.426 286 F N 3.260 123.189 119.950 -0.036 0.000 2.384 286 F HA 0.774 5.302 4.527 0.002 0.000 0.338 286 F C 0.812 176.592 175.800 -0.033 0.000 1.103 286 F CA 0.111 58.081 58.000 -0.050 0.000 1.157 286 F CB 1.888 40.853 39.000 -0.060 0.000 1.167 286 F HN 0.768 nan 8.300 nan 0.000 0.529 287 T N 0.618 115.256 114.554 0.141 0.000 3.012 287 T HA 0.301 4.653 4.350 0.002 0.000 0.330 287 T C -0.842 173.893 174.700 0.058 0.000 1.321 287 T CA -0.768 61.380 62.100 0.080 0.000 1.067 287 T CB 1.121 70.019 68.868 0.049 0.000 1.235 287 T HN 0.810 nan 8.240 nan 0.000 0.479 288 T N 1.991 116.569 114.554 0.040 0.000 2.814 288 T HA 0.601 4.952 4.350 0.002 0.000 0.297 288 T C -0.528 174.184 174.700 0.021 0.000 0.956 288 T CA -0.293 61.822 62.100 0.025 0.000 1.123 288 T CB 0.195 69.072 68.868 0.014 0.000 0.902 288 T HN 0.397 nan 8.240 nan 0.000 0.528 289 V N 5.583 125.508 119.914 0.017 0.000 2.482 289 V HA 0.401 4.522 4.120 0.002 0.000 0.295 289 V C 0.318 176.420 176.094 0.014 0.000 1.026 289 V CA -0.850 61.460 62.300 0.017 0.000 0.856 289 V CB 0.994 32.828 31.823 0.018 0.000 1.001 289 V HN 1.178 nan 8.190 nan 0.000 0.424 290 N N 4.525 123.234 118.700 0.015 0.000 2.696 290 N HA -0.159 4.583 4.740 0.002 0.000 0.256 290 N C 0.723 176.240 175.510 0.011 0.000 1.031 290 N CA 1.961 55.020 53.050 0.015 0.000 0.730 290 N CB -0.816 37.682 38.487 0.018 0.000 0.894 290 N HN 1.515 nan 8.380 nan 0.000 0.544 291 G N -0.904 107.901 108.800 0.008 0.000 4.244 291 G HA2 -0.287 3.674 3.960 0.002 0.000 0.222 291 G HA3 -0.287 3.674 3.960 0.002 0.000 0.222 291 G C -0.159 174.740 174.900 -0.002 0.000 1.665 291 G CA 0.365 45.468 45.100 0.004 0.000 1.315 291 G HN 0.780 nan 8.290 nan 0.000 0.637 292 E N 0.835 121.032 120.200 -0.004 0.000 2.254 292 E HA 0.706 5.057 4.350 0.002 0.000 0.258 292 E C 0.562 177.160 176.600 -0.002 0.000 1.033 292 E CA -0.574 55.819 56.400 -0.011 0.000 0.893 292 E CB 1.066 30.753 29.700 -0.020 0.000 1.204 292 E HN 1.019 nan 8.360 nan 0.000 0.425 293 L N 0.808 122.031 121.223 -0.001 0.000 2.312 293 L HA 0.572 4.913 4.340 0.002 0.000 0.281 293 L C -1.034 175.871 176.870 0.058 0.000 1.070 293 L CA -0.801 54.059 54.840 0.033 0.000 0.805 293 L CB 0.512 42.595 42.059 0.041 0.000 1.174 293 L HN 0.354 nan 8.230 nan 0.000 0.434 294 L N 3.883 125.140 121.223 0.056 0.000 2.342 294 L HA 0.489 4.830 4.340 0.002 0.000 0.271 294 L C -0.176 176.671 176.870 -0.039 0.000 1.008 294 L CA -0.834 54.006 54.840 -0.001 0.000 0.818 294 L CB 2.227 44.246 42.059 -0.068 0.000 1.296 294 L HN 0.638 nan 8.230 nan 0.000 0.427 295 L N 2.326 123.425 121.223 -0.208 0.000 2.513 295 L HA 0.212 4.553 4.340 0.002 0.000 0.272 295 L C 1.256 177.810 176.870 -0.526 0.000 1.187 295 L CA 1.003 55.492 54.840 -0.585 0.000 0.895 295 L CB 0.518 42.158 42.059 -0.699 0.000 1.147 295 L HN 0.947 nan 8.230 nan 0.000 0.483 296 G N 2.965 111.562 108.800 -0.339 0.000 2.205 296 G HA2 -0.289 3.672 3.960 0.002 0.000 0.269 296 G HA3 -0.289 3.672 3.960 0.002 0.000 0.269 296 G C 0.963 175.882 174.900 0.033 0.000 0.977 296 G CA 0.421 45.516 45.100 -0.008 0.000 0.652 296 G HN 1.859 nan 8.290 nan 0.000 0.539 297 G N -2.656 106.114 108.800 -0.050 0.000 2.132 297 G HA2 0.031 3.992 3.960 0.002 0.000 0.234 297 G HA3 0.031 3.992 3.960 0.002 0.000 0.234 297 G C 1.423 176.323 174.900 0.000 0.000 0.989 297 G CA 1.740 46.841 45.100 0.002 0.000 0.676 297 G HN 2.323 nan 8.290 nan 0.000 0.522 298 V N -3.292 116.579 119.914 -0.072 0.000 3.193 298 V HA 0.503 4.624 4.120 0.002 0.000 0.237 298 V C 0.902 176.897 176.094 -0.166 0.000 1.447 298 V CA 1.000 63.271 62.300 -0.047 0.000 1.227 298 V CB 0.500 32.379 31.823 0.093 0.000 1.040 298 V HN 0.669 nan 8.190 nan 0.000 0.458 299 V N 3.654 123.355 119.914 -0.355 0.000 2.530 299 V HA 0.477 4.598 4.120 0.002 0.000 0.282 299 V C -2.034 173.833 176.094 -0.378 0.000 1.048 299 V CA -1.258 60.755 62.300 -0.479 0.000 0.997 299 V CB 0.431 31.889 31.823 -0.609 0.000 0.987 299 V HN 0.421 nan 8.190 nan 0.000 0.477 303 R N 0.681 121.115 120.500 -0.109 0.000 2.564 303 R HA 0.884 5.225 4.340 0.002 0.000 0.284 303 R C -1.174 175.102 176.300 -0.040 0.000 1.031 303 R CA -0.168 55.826 56.100 -0.177 0.000 0.904 303 R CB 2.298 32.300 30.300 -0.496 0.000 1.199 303 R HN 0.475 nan 8.270 nan 0.000 0.443 304 A N 1.607 124.397 122.820 -0.050 0.000 2.483 304 A HA 0.443 4.765 4.320 0.002 0.000 0.294 304 A C -1.095 176.456 177.584 -0.056 0.000 1.077 304 A CA -0.700 51.378 52.037 0.068 0.000 0.633 304 A CB 0.298 19.494 19.000 0.326 0.000 1.318 304 A HN 0.614 nan 8.150 nan 0.000 0.455 305 F N 0.184 120.193 119.950 0.098 0.000 2.374 305 F HA 0.252 4.779 4.527 0.001 0.000 0.291 305 F C 2.210 177.874 175.800 -0.227 0.000 1.084 305 F CA 1.544 59.539 58.000 -0.009 0.000 1.413 305 F CB 0.134 39.155 39.000 0.036 0.000 1.099 305 F HN 0.767 nan 8.300 nan 0.000 0.534 306 G N -0.894 107.869 108.800 -0.062 0.000 3.197 306 G HA2 0.048 4.009 3.960 0.002 0.000 0.167 306 G HA3 0.048 4.009 3.960 0.002 0.000 0.167 306 G C 0.238 174.787 174.900 -0.586 0.000 1.914 306 G CA 0.319 45.215 45.100 -0.341 0.000 0.956 306 G HN 0.077 nan 8.290 nan 0.000 0.480 307 S N -0.082 115.533 115.700 -0.142 0.000 3.247 307 S HA -0.184 4.287 4.470 0.002 0.000 0.341 307 S C 0.670 175.234 174.600 -0.060 0.000 0.924 307 S CA 0.743 58.992 58.200 0.081 0.000 1.323 307 S CB -1.264 62.072 63.200 0.227 0.000 0.918 307 S HN 0.417 nan 8.310 nan 0.000 0.523 308 F N 0.661 120.706 119.950 0.159 0.000 2.502 308 F HA -0.003 4.525 4.527 0.002 0.000 0.298 308 F C 2.065 177.878 175.800 0.022 0.000 1.111 308 F CA 0.398 58.449 58.000 0.085 0.000 1.445 308 F CB -0.043 38.971 39.000 0.024 0.000 1.081 308 F HN 0.263 nan 8.300 nan 0.000 0.558 309 D N -0.403 120.047 120.400 0.084 0.000 2.351 309 D HA -0.132 4.509 4.640 0.002 0.000 0.216 309 D C 0.724 176.669 176.300 -0.591 0.000 0.968 309 D CA 1.200 55.032 54.000 -0.280 0.000 0.899 309 D CB -0.261 40.253 40.800 -0.476 0.000 0.907 309 D HN 0.271 nan 8.370 nan 0.000 0.514 310 F N -0.431 119.521 119.950 0.003 0.000 2.814 310 F HA 0.323 4.852 4.527 0.002 0.000 0.326 310 F C 0.475 176.257 175.800 -0.030 0.000 1.159 310 F CA -0.669 57.311 58.000 -0.034 0.000 1.234 310 F CB 0.535 39.491 39.000 -0.074 0.000 1.016 310 F HN -0.414 nan 8.300 nan 0.000 0.510 311 K N 1.881 122.354 120.400 0.123 0.000 2.316 311 K HA 0.352 4.673 4.320 0.002 0.000 0.251 311 K C 0.080 176.739 176.600 0.098 0.000 0.934 311 K CA -0.875 55.482 56.287 0.116 0.000 0.802 311 K CB 1.251 33.854 32.500 0.171 0.000 1.171 311 K HN 0.044 nan 8.250 nan 0.000 0.426 316 G N 2.876 111.644 108.800 -0.054 0.000 2.395 316 G HA2 0.389 4.350 3.960 0.002 0.000 0.283 316 G HA3 0.389 4.350 3.960 0.002 0.000 0.283 316 G C -0.523 174.358 174.900 -0.032 0.000 1.178 316 G CA -0.739 44.333 45.100 -0.046 0.000 0.837 316 G HN 0.550 nan 8.290 nan 0.000 0.518 317 K N 1.924 122.311 120.400 -0.022 0.000 2.686 317 K HA 0.059 4.380 4.320 0.002 0.000 0.244 317 K C -0.251 176.344 176.600 -0.009 0.000 1.262 317 K CA -0.281 55.999 56.287 -0.013 0.000 1.199 317 K CB -0.048 32.447 32.500 -0.009 0.000 1.428 317 K HN 0.132 nan 8.250 nan 0.000 0.247 318 L N 2.545 123.761 121.223 -0.011 0.000 2.515 318 L HA -0.025 4.316 4.340 0.002 0.000 0.281 318 L C 1.264 178.139 176.870 0.008 0.000 1.131 318 L CA 0.623 55.460 54.840 -0.004 0.000 0.905 318 L CB 0.640 42.695 42.059 -0.005 0.000 1.246 318 L HN 0.258 nan 8.230 nan 0.000 0.463 319 Q N 1.639 121.444 119.800 0.008 0.000 2.365 319 Q HA 0.103 4.444 4.340 0.002 0.000 0.203 319 Q C -0.046 175.964 176.000 0.016 0.000 0.929 319 Q CA 0.179 55.990 55.803 0.013 0.000 0.948 319 Q CB 0.500 29.244 28.738 0.010 0.000 1.043 319 Q HN 0.576 nan 8.270 nan 0.000 0.505 320 Q N 0.529 120.339 119.800 0.016 0.000 2.304 320 Q HA 0.194 4.535 4.340 0.002 0.000 0.270 320 Q C -1.569 174.444 176.000 0.021 0.000 1.035 320 Q CA -0.431 55.382 55.803 0.016 0.000 0.781 320 Q CB 1.425 30.170 28.738 0.013 0.000 1.261 320 Q HN -0.123 nan 8.270 nan 0.000 0.444 321 D N 4.054 124.467 120.400 0.021 0.000 2.346 321 D HA 0.065 4.706 4.640 0.002 0.000 0.260 321 D C 0.693 177.000 176.300 0.012 0.000 1.252 321 D CA 0.359 54.373 54.000 0.024 0.000 0.895 321 D CB 0.912 41.721 40.800 0.016 0.000 1.097 321 D HN 0.620 nan 8.370 nan 0.000 0.489 322 L N 1.812 123.055 121.223 0.033 0.000 2.044 322 L HA -0.044 4.297 4.340 0.002 0.000 0.205 322 L C 0.937 177.782 176.870 -0.042 0.000 1.075 322 L CA 0.782 55.624 54.840 0.004 0.000 0.747 322 L CB -0.044 42.050 42.059 0.060 0.000 0.903 322 L HN 0.162 nan 8.230 nan 0.000 0.435 323 V N 0.741 120.643 119.914 -0.021 0.000 2.304 323 V HA 0.121 4.242 4.120 0.002 0.000 0.262 323 V C 0.489 176.539 176.094 -0.073 0.000 1.061 323 V CA -0.183 62.068 62.300 -0.081 0.000 0.872 323 V CB 0.894 32.663 31.823 -0.091 0.000 1.077 323 V HN 0.207 nan 8.190 nan 0.000 0.480 324 S N 3.914 119.553 115.700 -0.102 0.000 2.584 324 S HA 0.493 4.964 4.470 0.002 0.000 0.270 324 S C 0.949 175.464 174.600 -0.141 0.000 1.346 324 S CA 0.285 58.422 58.200 -0.106 0.000 1.018 324 S CB 1.257 64.378 63.200 -0.131 0.000 0.899 324 S HN 0.951 nan 8.310 nan 0.000 0.542 325 A N 3.432 126.184 122.820 -0.113 0.000 2.589 325 A HA 0.436 4.757 4.320 0.002 0.000 0.283 325 A C -0.287 177.242 177.584 -0.091 0.000 1.187 325 A CA -0.315 51.626 52.037 -0.160 0.000 0.957 325 A CB 0.279 19.213 19.000 -0.108 0.000 1.175 325 A HN 0.602 nan 8.150 nan 0.000 0.532 326 V N 3.560 123.407 119.914 -0.111 0.000 2.368 326 V HA 0.252 4.373 4.120 0.002 0.000 0.266 326 V C -2.027 173.934 176.094 -0.222 0.000 1.045 326 V CA -1.576 60.650 62.300 -0.123 0.000 0.899 326 V CB 0.691 32.466 31.823 -0.081 0.000 1.006 326 V HN 0.391 nan 8.190 nan 0.000 0.470 327 P HA 0.144 nan 4.420 nan 0.000 0.274 327 P C -0.829 176.363 177.300 -0.181 0.000 1.237 327 P CA -0.266 62.599 63.100 -0.391 0.000 0.793 327 P CB 1.062 32.160 31.700 -1.003 0.000 0.977 328 D N 1.265 121.655 120.400 -0.016 0.000 2.347 328 D HA 0.230 4.871 4.640 0.002 0.000 0.235 328 D C -0.836 175.482 176.300 0.031 0.000 1.149 328 D CA -0.462 53.569 54.000 0.051 0.000 0.850 328 D CB 0.051 40.941 40.800 0.151 0.000 1.061 328 D HN -0.075 nan 8.370 nan 0.000 0.487 329 V N 4.687 124.618 119.914 0.028 0.000 2.347 329 V HA 0.464 4.585 4.120 0.002 0.000 0.280 329 V C 0.641 176.810 176.094 0.125 0.000 1.021 329 V CA -0.512 61.833 62.300 0.075 0.000 0.847 329 V CB 1.002 32.856 31.823 0.052 0.000 0.990 329 V HN 0.789 nan 8.190 nan 0.000 0.444 330 T N 1.112 115.777 114.554 0.185 0.000 2.932 330 T HA 0.765 5.116 4.350 0.002 0.000 0.289 330 T C -0.333 174.495 174.700 0.213 0.000 1.039 330 T CA -0.730 61.509 62.100 0.233 0.000 1.024 330 T CB 2.106 71.230 68.868 0.427 0.000 1.090 330 T HN 0.489 nan 8.240 nan 0.000 0.496 331 T N 1.688 116.298 114.554 0.094 0.000 2.886 331 T HA 0.719 5.070 4.350 0.002 0.000 0.292 331 T C -1.522 173.185 174.700 0.011 0.000 1.012 331 T CA -0.413 61.668 62.100 -0.032 0.000 0.982 331 T CB 0.742 69.429 68.868 -0.302 0.000 1.018 331 T HN 0.554 nan 8.240 nan 0.000 0.451 332 F N 1.691 121.631 119.950 -0.017 0.000 2.662 332 F HA 0.738 5.266 4.527 0.002 0.000 0.312 332 F C -0.820 175.044 175.800 0.108 0.000 1.113 332 F CA -1.764 56.274 58.000 0.063 0.000 0.951 332 F CB 1.446 40.441 39.000 -0.008 0.000 1.344 332 F HN 0.625 nan 8.300 nan 0.000 0.462 333 F N 0.648 120.680 119.950 0.137 0.000 2.538 333 F HA 0.990 5.518 4.527 0.002 0.000 0.325 333 F C -0.895 174.884 175.800 -0.034 0.000 1.066 333 F CA -1.812 56.185 58.000 -0.005 0.000 0.946 333 F CB 1.192 40.105 39.000 -0.144 0.000 1.199 333 F HN 0.619 nan 8.300 nan 0.000 0.473 334 A N 1.899 124.639 122.820 -0.133 0.000 2.449 334 A HA 0.708 5.029 4.320 0.002 0.000 0.302 334 A C -1.990 175.597 177.584 0.004 0.000 1.048 334 A CA -0.695 51.215 52.037 -0.210 0.000 0.708 334 A CB 0.642 19.603 19.000 -0.066 0.000 1.274 334 A HN 0.723 nan 8.150 nan 0.000 0.410 335 Y N 1.042 121.407 120.300 0.109 0.000 2.300 335 Y HA 0.425 4.976 4.550 0.002 0.000 0.328 335 Y C -2.039 173.980 175.900 0.198 0.000 1.270 335 Y CA -1.892 56.321 58.100 0.188 0.000 1.352 335 Y CB 0.298 38.840 38.460 0.137 0.000 1.286 335 Y HN 0.422 nan 8.280 nan 0.000 0.536 336 P HA 0.151 nan 4.420 nan 0.000 0.268 336 P C 0.529 177.916 177.300 0.146 0.000 1.205 336 P CA 1.599 64.897 63.100 0.331 0.000 0.771 336 P CB 0.655 32.545 31.700 0.316 0.000 0.858 337 G N 1.477 110.263 108.800 -0.023 0.000 2.238 337 G HA2 -0.157 3.804 3.960 0.002 0.000 0.217 337 G HA3 -0.157 3.804 3.960 0.002 0.000 0.217 337 G C 0.029 174.856 174.900 -0.122 0.000 0.996 337 G CA -0.354 44.737 45.100 -0.015 0.000 0.632 337 G HN 0.487 nan 8.290 nan 0.000 0.503 338 D N 1.181 121.489 120.400 -0.153 0.000 2.354 338 D HA 0.584 5.225 4.640 0.002 0.000 0.247 338 D C -0.243 175.874 176.300 -0.304 0.000 1.138 338 D CA 0.253 54.159 54.000 -0.157 0.000 0.958 338 D CB 1.128 41.873 40.800 -0.091 0.000 1.144 338 D HN 0.247 nan 8.370 nan 0.000 0.458 339 D N -0.614 119.667 120.400 -0.199 0.000 2.527 339 D HA 0.512 5.153 4.640 0.002 0.000 0.233 339 D C -0.531 175.669 176.300 -0.165 0.000 1.063 339 D CA -0.471 53.415 54.000 -0.191 0.000 0.880 339 D CB 1.898 42.642 40.800 -0.093 0.000 1.457 339 D HN 0.126 nan 8.370 nan 0.000 0.475 340 I N 1.300 121.764 120.570 -0.176 0.000 2.433 340 I HA 0.476 4.647 4.170 0.002 0.000 0.292 340 I C -0.867 175.175 176.117 -0.125 0.000 1.001 340 I CA -0.918 60.310 61.300 -0.120 0.000 1.119 340 I CB 1.797 39.763 38.000 -0.057 0.000 1.289 340 I HN -0.038 nan 8.210 nan 0.000 0.438 341 V N 5.074 124.967 119.914 -0.035 0.000 2.656 341 V HA 0.862 4.983 4.120 0.002 0.000 0.307 341 V C -0.186 176.023 176.094 0.192 0.000 1.051 341 V CA -0.394 61.923 62.300 0.028 0.000 0.893 341 V CB 1.746 33.590 31.823 0.035 0.000 0.999 341 V HN 0.871 nan 8.190 nan 0.000 0.426 342 A N 2.864 125.855 122.820 0.285 0.000 2.566 342 A HA 1.069 5.390 4.320 0.002 0.000 0.292 342 A C -0.256 177.458 177.584 0.218 0.000 1.112 342 A CA -0.191 52.021 52.037 0.292 0.000 0.707 342 A CB 2.294 21.454 19.000 0.267 0.000 1.302 342 A HN 1.574 nan 8.150 nan 0.000 0.409 343 G N -0.444 108.311 108.800 -0.075 0.000 2.616 343 G HA2 0.629 4.590 3.960 0.002 0.000 0.294 343 G HA3 0.629 4.590 3.960 0.002 0.000 0.294 343 G C -0.367 174.273 174.900 -0.434 0.000 1.489 343 G CA 0.269 45.209 45.100 -0.267 0.000 0.836 343 G HN 1.536 nan 8.290 nan 0.000 0.527 344 T N -0.911 113.500 114.554 -0.239 0.000 2.802 344 T HA 0.460 4.812 4.350 0.002 0.000 0.305 344 T C 1.981 176.538 174.700 -0.239 0.000 1.053 344 T CA 0.838 62.836 62.100 -0.170 0.000 1.058 344 T CB 1.328 70.164 68.868 -0.053 0.000 0.988 344 T HN 1.747 nan 8.240 nan 0.000 0.539 345 A N 1.389 124.132 122.820 -0.127 0.000 2.042 345 A HA 0.031 4.352 4.320 0.002 0.000 0.222 345 A C 2.459 180.038 177.584 -0.009 0.000 1.167 345 A CA 2.049 54.040 52.037 -0.078 0.000 0.649 345 A CB -1.700 17.293 19.000 -0.010 0.000 0.809 345 A HN 1.129 nan 8.150 nan 0.000 0.457 346 G N -0.737 108.069 108.800 0.010 0.000 2.402 346 G HA2 0.043 4.004 3.960 0.002 0.000 0.216 346 G HA3 0.043 4.004 3.960 0.002 0.000 0.216 346 G C 1.753 176.733 174.900 0.134 0.000 1.162 346 G CA 1.260 46.408 45.100 0.080 0.000 0.777 346 G HN 0.822 nan 8.290 nan 0.000 0.539 347 A N 0.666 123.532 122.820 0.078 0.000 1.917 347 A HA 0.030 4.351 4.320 0.002 0.000 0.219 347 A C 1.988 179.945 177.584 0.620 0.000 1.182 347 A CA 1.269 53.453 52.037 0.245 0.000 0.633 347 A CB -0.541 18.531 19.000 0.119 0.000 0.819 347 A HN 0.470 nan 8.150 nan 0.000 0.448 348 F N -1.097 118.981 119.950 0.213 0.000 2.641 348 F HA 0.309 4.837 4.527 0.002 0.000 0.302 348 F C 2.308 178.307 175.800 0.331 0.000 1.098 348 F CA -0.209 57.975 58.000 0.307 0.000 1.318 348 F CB -0.022 39.096 39.000 0.197 0.000 1.035 348 F HN 0.301 nan 8.300 nan 0.000 0.551 349 A N 0.326 123.391 122.820 0.408 0.000 1.909 349 A HA -0.276 4.045 4.320 0.002 0.000 0.221 349 A C 0.483 178.194 177.584 0.212 0.000 1.223 349 A CA 1.838 54.050 52.037 0.293 0.000 0.658 349 A CB -1.011 18.195 19.000 0.342 0.000 0.831 349 A HN 0.448 nan 8.150 nan 0.000 0.462 350 H N -2.194 116.923 119.070 0.078 0.000 2.556 350 H HA 0.575 5.132 4.556 0.002 0.000 0.240 350 H C -1.377 173.808 175.328 -0.239 0.000 1.543 350 H CA -0.447 55.566 56.048 -0.058 0.000 1.287 350 H CB -0.255 29.432 29.762 -0.125 0.000 1.529 350 H HN 0.323 nan 8.280 nan 0.000 0.553 351 F N 0.701 120.714 119.950 0.105 0.000 2.529 351 F HA 0.239 4.767 4.527 0.002 0.000 0.320 351 F C 1.432 177.256 175.800 0.041 0.000 1.118 351 F CA -1.072 56.971 58.000 0.072 0.000 0.915 351 F CB 1.571 40.610 39.000 0.064 0.000 1.161 351 F HN 0.344 nan 8.300 nan 0.000 0.445 352 R N 0.599 121.221 120.500 0.204 0.000 2.316 352 R HA -0.038 4.303 4.340 0.002 0.000 0.232 352 R C -0.135 176.233 176.300 0.114 0.000 1.137 352 R CA 1.126 57.297 56.100 0.118 0.000 1.012 352 R CB -0.457 29.897 30.300 0.090 0.000 0.859 352 R HN 0.553 nan 8.270 nan 0.000 0.474 353 S N -1.585 114.218 115.700 0.172 0.000 2.595 353 S HA 0.065 4.536 4.470 0.002 0.000 0.270 353 S C 0.338 175.058 174.600 0.199 0.000 1.145 353 S CA -0.518 57.766 58.200 0.141 0.000 0.825 353 S CB 0.662 63.945 63.200 0.138 0.000 1.107 353 S HN 0.497 nan 8.310 nan 0.000 0.461 354 H N -0.390 118.682 119.070 0.003 0.000 2.524 354 H HA 0.365 4.922 4.556 0.002 0.000 0.282 354 H C 1.676 177.004 175.328 -0.000 0.000 1.016 354 H CA 0.434 56.464 56.048 -0.029 0.000 1.270 354 H CB -0.045 29.654 29.762 -0.106 0.000 1.394 354 H HN 0.671 nan 8.280 nan 0.000 0.568 355 A N 1.587 124.517 122.820 0.183 0.000 1.970 355 A HA 0.198 4.519 4.320 0.002 0.000 0.216 355 A C 2.609 180.146 177.584 -0.078 0.000 1.170 355 A CA 0.785 52.807 52.037 -0.024 0.000 0.645 355 A CB -0.723 18.306 19.000 0.049 0.000 0.816 355 A HN 0.569 nan 8.150 nan 0.000 0.447 356 A N 0.439 123.242 122.820 -0.028 0.000 1.908 356 A HA -0.125 4.197 4.320 0.002 0.000 0.218 356 A C 2.084 179.372 177.584 -0.493 0.000 1.181 356 A CA 1.584 53.581 52.037 -0.066 0.000 0.627 356 A CB -0.625 18.516 19.000 0.235 0.000 0.818 356 A HN 0.497 nan 8.150 nan 0.000 0.445 357 I N -0.306 119.820 120.570 -0.740 0.000 2.142 357 I HA -0.307 3.864 4.170 0.002 0.000 0.240 357 I C 3.029 178.740 176.117 -0.677 0.000 1.078 357 I CA 1.174 61.826 61.300 -1.080 0.000 1.343 357 I CB -0.492 37.110 38.000 -0.664 0.000 1.046 357 I HN 0.366 nan 8.210 nan 0.000 0.405 358 A N 0.841 123.403 122.820 -0.429 0.000 1.917 358 A HA -0.241 4.080 4.320 0.002 0.000 0.219 358 A C 2.543 179.909 177.584 -0.364 0.000 1.182 358 A CA 2.176 53.960 52.037 -0.421 0.000 0.633 358 A CB -0.965 17.813 19.000 -0.370 0.000 0.819 358 A HN 0.470 nan 8.150 nan 0.000 0.448 359 A N -0.072 122.565 122.820 -0.306 0.000 1.841 359 A HA 0.070 4.391 4.320 0.002 0.000 0.216 359 A C 2.596 180.000 177.584 -0.300 0.000 1.199 359 A CA 2.771 54.665 52.037 -0.238 0.000 0.621 359 A CB -1.390 17.516 19.000 -0.156 0.000 0.835 359 A HN 1.246 nan 8.150 nan 0.000 0.445 360 A N -0.128 122.471 122.820 -0.369 0.000 1.869 360 A HA -0.206 4.115 4.320 0.002 0.000 0.218 360 A C 2.111 179.252 177.584 -0.737 0.000 1.203 360 A CA 1.918 53.693 52.037 -0.438 0.000 0.638 360 A CB -0.893 17.899 19.000 -0.347 0.000 0.831 360 A HN 0.537 nan 8.150 nan 0.000 0.450 361 I N -0.146 120.002 120.570 -0.704 0.000 2.530 361 I HA -0.298 3.874 4.170 0.002 0.000 0.257 361 I C 2.731 178.608 176.117 -0.399 0.000 1.179 361 I CA 0.908 61.839 61.300 -0.615 0.000 1.440 361 I CB -0.177 37.608 38.000 -0.358 0.000 1.087 361 I HN 0.389 nan 8.210 nan 0.000 0.440 362 A N 0.465 123.075 122.820 -0.349 0.000 2.014 362 A HA -0.074 4.247 4.320 0.002 0.000 0.218 362 A C 2.159 179.636 177.584 -0.179 0.000 1.163 362 A CA 0.877 52.784 52.037 -0.217 0.000 0.652 362 A CB -0.309 18.576 19.000 -0.191 0.000 0.808 362 A HN 0.259 nan 8.150 nan 0.000 0.449 363 L N -0.963 120.105 121.223 -0.260 0.000 2.017 363 L HA -0.095 4.246 4.340 0.002 0.000 0.208 363 L C 0.907 177.749 176.870 -0.047 0.000 1.073 363 L CA 0.959 55.700 54.840 -0.165 0.000 0.745 363 L CB -1.919 40.020 42.059 -0.199 0.000 0.894 363 L HN 0.444 nan 8.230 nan 0.000 0.432 364 Y N 1.115 121.383 120.300 -0.052 0.000 3.073 364 Y HA -0.137 4.414 4.550 0.002 0.000 0.343 364 Y C -1.443 174.431 175.900 -0.044 0.000 1.274 364 Y CA -1.778 56.293 58.100 -0.048 0.000 1.554 364 Y CB -0.713 37.711 38.460 -0.061 0.000 1.250 364 Y HN 0.146 nan 8.280 nan 0.000 0.622 365 P HA -0.064 nan 4.420 nan 0.000 0.260 365 P C -0.621 176.704 177.300 0.042 0.000 1.185 365 P CA 0.106 63.238 63.100 0.053 0.000 0.763 365 P CB 0.268 31.976 31.700 0.014 0.000 0.776 366 V N 3.921 123.856 119.914 0.035 0.000 2.220 366 V HA -0.058 4.063 4.120 0.002 0.000 0.236 366 V C 1.179 177.301 176.094 0.047 0.000 1.314 366 V CA 0.430 62.758 62.300 0.045 0.000 1.349 366 V CB -1.178 30.669 31.823 0.039 0.000 1.428 366 V HN 0.606 nan 8.190 nan 0.000 0.495 367 S N 7.382 123.100 115.700 0.030 0.000 2.887 367 S HA 0.036 4.507 4.470 0.002 0.000 0.337 367 S C -0.228 174.246 174.600 -0.209 0.000 1.209 367 S CA -0.696 57.474 58.200 -0.049 0.000 1.186 367 S CB 0.550 63.711 63.200 -0.065 0.000 0.925 367 S HN 0.643 nan 8.310 nan 0.000 0.522 368 P HA -0.039 nan 4.420 nan 0.000 0.217 368 P C 0.476 177.504 177.300 -0.454 0.000 1.154 368 P CA 1.184 64.043 63.100 -0.401 0.000 0.841 368 P CB 0.149 31.742 31.700 -0.178 0.000 0.788 369 E N -1.913 118.135 120.200 -0.254 0.000 2.866 369 E HA 0.012 4.363 4.350 0.002 0.000 0.149 369 E C 0.172 176.699 176.600 -0.121 0.000 0.884 369 E CA 0.125 56.416 56.400 -0.182 0.000 1.393 369 E CB -1.276 28.345 29.700 -0.132 0.000 0.986 369 E HN -0.076 nan 8.360 nan 0.000 0.440 370 T N 0.450 114.933 114.554 -0.118 0.000 3.244 370 T HA 0.227 4.578 4.350 0.002 0.000 0.254 370 T C 1.400 176.041 174.700 -0.098 0.000 1.024 370 T CA 0.706 62.753 62.100 -0.088 0.000 0.920 370 T CB -0.359 68.467 68.868 -0.071 0.000 1.042 370 T HN 0.061 nan 8.240 nan 0.000 0.572 371 V N 1.661 121.509 119.914 -0.110 0.000 2.231 371 V HA -0.172 3.949 4.120 0.002 0.000 0.248 371 V C 2.489 178.513 176.094 -0.117 0.000 1.054 371 V CA 1.914 64.142 62.300 -0.120 0.000 1.015 371 V CB -0.976 30.778 31.823 -0.116 0.000 0.638 371 V HN 0.529 nan 8.190 nan 0.000 0.444 372 L N 1.194 122.365 121.223 -0.088 0.000 2.013 372 L HA -0.253 4.088 4.340 0.002 0.000 0.212 372 L C 1.932 178.754 176.870 -0.081 0.000 1.073 372 L CA 2.491 57.288 54.840 -0.072 0.000 0.753 372 L CB -1.197 40.835 42.059 -0.045 0.000 0.890 372 L HN 0.427 nan 8.230 nan 0.000 0.432 373 D N -0.177 120.174 120.400 -0.082 0.000 2.178 373 D HA -0.086 4.555 4.640 0.002 0.000 0.202 373 D C 2.243 178.463 176.300 -0.134 0.000 0.974 373 D CA 1.276 55.224 54.000 -0.086 0.000 0.841 373 D CB -0.251 40.507 40.800 -0.070 0.000 0.953 373 D HN 0.535 nan 8.370 nan 0.000 0.478 374 A N 1.187 123.910 122.820 -0.162 0.000 1.873 374 A HA -0.134 4.187 4.320 0.002 0.000 0.218 374 A C 2.305 179.707 177.584 -0.303 0.000 1.193 374 A CA 2.311 54.194 52.037 -0.257 0.000 0.629 374 A CB -1.135 17.738 19.000 -0.211 0.000 0.826 374 A HN 0.254 nan 8.150 nan 0.000 0.447 375 A N -0.591 122.108 122.820 -0.202 0.000 1.858 375 A HA -0.184 4.138 4.320 0.002 0.000 0.216 375 A C 2.117 179.632 177.584 -0.115 0.000 1.190 375 A CA 1.948 53.896 52.037 -0.148 0.000 0.617 375 A CB -0.563 18.378 19.000 -0.099 0.000 0.827 375 A HN 0.538 nan 8.150 nan 0.000 0.443 376 K N -0.088 120.256 120.400 -0.095 0.000 2.059 376 K HA -0.125 4.197 4.320 0.002 0.000 0.212 376 K C 1.378 177.936 176.600 -0.070 0.000 1.050 376 K CA 0.854 57.104 56.287 -0.063 0.000 0.927 376 K CB -0.611 31.857 32.500 -0.054 0.000 0.714 376 K HN 0.561 nan 8.250 nan 0.000 0.447 380 V N 1.572 121.502 119.914 0.026 0.000 2.282 380 V HA -0.315 3.806 4.120 0.002 0.000 0.249 380 V C 2.053 178.166 176.094 0.031 0.000 1.057 380 V CA 3.199 65.511 62.300 0.021 0.000 1.032 380 V CB -1.067 30.762 31.823 0.010 0.000 0.645 380 V HN 0.665 nan 8.190 nan 0.000 0.447 381 N N 0.373 119.106 118.700 0.056 0.000 2.104 381 N HA -0.156 4.585 4.740 0.002 0.000 0.190 381 N C 1.864 177.407 175.510 0.055 0.000 1.024 381 N CA 1.195 54.288 53.050 0.072 0.000 0.853 381 N CB -0.323 38.254 38.487 0.149 0.000 1.008 381 N HN 0.508 nan 8.380 nan 0.000 0.424 382 A N 1.060 123.935 122.820 0.091 0.000 2.015 382 A HA -0.088 4.233 4.320 0.002 0.000 0.219 382 A C 2.100 179.692 177.584 0.013 0.000 1.163 382 A CA 1.102 53.190 52.037 0.084 0.000 0.646 382 A CB -0.074 19.016 19.000 0.150 0.000 0.806 382 A HN 0.019 nan 8.150 nan 0.000 0.448 383 K N -0.226 120.181 120.400 0.013 0.000 2.305 383 K HA 0.046 4.367 4.320 0.002 0.000 0.199 383 K C 1.988 178.567 176.600 -0.036 0.000 1.047 383 K CA 0.727 57.008 56.287 -0.011 0.000 0.976 383 K CB -0.143 32.359 32.500 0.004 0.000 0.765 383 K HN 0.473 nan 8.250 nan 0.000 0.474 384 R N 0.278 120.760 120.500 -0.030 0.000 2.093 384 R HA 0.041 4.382 4.340 0.002 0.000 0.224 384 R C 0.751 176.999 176.300 -0.087 0.000 1.101 384 R CA 0.762 56.837 56.100 -0.042 0.000 0.979 384 R CB 0.242 30.530 30.300 -0.019 0.000 0.877 384 R HN -0.035 nan 8.270 nan 0.000 0.441 385 R N 0.544 120.971 120.500 -0.122 0.000 2.541 385 R HA 0.180 4.521 4.340 0.002 0.000 0.263 385 R C -0.279 175.845 176.300 -0.294 0.000 1.112 385 R CA -0.736 55.230 56.100 -0.224 0.000 1.170 385 R CB 0.339 30.487 30.300 -0.254 0.000 1.167 385 R HN -0.120 nan 8.270 nan 0.000 0.582 386 K N 1.743 121.828 120.400 -0.525 0.000 2.382 386 K HA 0.064 4.385 4.320 0.002 0.000 0.275 386 K C -0.387 176.016 176.600 -0.328 0.000 1.009 386 K CA 0.054 56.086 56.287 -0.426 0.000 0.970 386 K CB 0.978 33.234 32.500 -0.407 0.000 0.934 386 K HN 0.425 nan 8.250 nan 0.000 0.479 387 V N 0.986 120.829 119.914 -0.119 0.000 2.439 387 V HA 0.445 4.566 4.120 0.002 0.000 0.282 387 V C 0.337 176.448 176.094 0.028 0.000 1.039 387 V CA -0.119 62.169 62.300 -0.020 0.000 0.913 387 V CB 1.601 33.422 31.823 -0.003 0.000 0.983 387 V HN 0.822 nan 8.190 nan 0.000 0.460 388 T N 3.423 118.026 114.554 0.082 0.000 3.429 388 T HA 0.247 4.598 4.350 0.002 0.000 0.212 388 T C 0.780 175.523 174.700 0.071 0.000 0.980 388 T CA 0.386 62.540 62.100 0.091 0.000 1.201 388 T CB 0.045 68.998 68.868 0.142 0.000 1.289 388 T HN 0.760 nan 8.240 nan 0.000 0.346 389 K N 1.866 122.313 120.400 0.080 0.000 2.679 389 K HA 0.229 4.550 4.320 0.002 0.000 0.280 389 K C 0.263 176.899 176.600 0.060 0.000 1.040 389 K CA -0.366 55.961 56.287 0.067 0.000 1.002 389 K CB 0.203 32.744 32.500 0.069 0.000 1.276 389 K HN 0.493 nan 8.250 nan 0.000 0.492 390 N N -0.267 118.466 118.700 0.055 0.000 2.458 390 N HA 0.349 5.091 4.740 0.002 0.000 0.271 390 N C -0.788 174.751 175.510 0.049 0.000 1.210 390 N CA -0.636 52.442 53.050 0.047 0.000 0.978 390 N CB 1.078 39.590 38.487 0.042 0.000 1.206 390 N HN 0.246 nan 8.380 nan 0.000 0.536 391 I N 0.219 120.816 120.570 0.045 0.000 2.499 391 I HA 0.264 4.435 4.170 0.002 0.000 0.288 391 I C -0.857 175.286 176.117 0.043 0.000 1.048 391 I CA -0.592 60.737 61.300 0.049 0.000 1.062 391 I CB 2.038 40.076 38.000 0.063 0.000 1.238 391 I HN 0.498 nan 8.210 nan 0.000 0.426 392 S N 2.840 118.561 115.700 0.035 0.000 2.548 392 S HA 0.716 5.187 4.470 0.002 0.000 0.276 392 S C -0.479 174.152 174.600 0.052 0.000 1.129 392 S CA -0.716 57.509 58.200 0.041 0.000 0.931 392 S CB 2.258 65.477 63.200 0.032 0.000 1.068 392 S HN 0.755 nan 8.310 nan 0.000 0.480 393 T N -0.035 114.568 114.554 0.082 0.000 2.906 393 T HA 0.859 5.210 4.350 0.002 0.000 0.295 393 T C -1.172 173.633 174.700 0.175 0.000 1.075 393 T CA -0.795 61.376 62.100 0.119 0.000 1.005 393 T CB 1.625 70.554 68.868 0.102 0.000 1.136 393 T HN 0.502 nan 8.240 nan 0.000 0.498 394 F N 1.205 121.162 119.950 0.011 0.000 2.596 394 F HA 0.716 5.244 4.527 0.002 0.000 0.311 394 F C -2.202 173.581 175.800 -0.028 0.000 1.116 394 F CA -0.780 57.210 58.000 -0.016 0.000 0.957 394 F CB 1.747 40.731 39.000 -0.027 0.000 1.250 394 F HN 0.648 nan 8.300 nan 0.000 0.444 395 V N 5.756 124.950 119.914 -1.199 0.000 2.808 395 V HA 0.623 4.744 4.120 0.002 0.000 0.308 395 V C -1.112 174.292 176.094 -1.149 0.000 1.099 395 V CA -0.807 60.905 62.300 -0.981 0.000 0.920 395 V CB 2.211 33.775 31.823 -0.431 0.000 1.014 395 V HN 0.873 nan 8.190 nan 0.000 0.425 396 R N 2.618 122.623 120.500 -0.824 0.000 2.628 396 R HA 0.530 4.871 4.340 0.002 0.000 0.288 396 R C -1.401 174.755 176.300 -0.242 0.000 0.980 396 R CA -0.616 55.201 56.100 -0.472 0.000 0.891 396 R CB 1.577 31.657 30.300 -0.368 0.000 1.188 396 R HN 0.926 nan 8.270 nan 0.000 0.450 397 H N 6.068 124.997 119.070 -0.235 0.000 2.481 397 H HA 0.272 4.829 4.556 0.002 0.000 0.333 397 H C -1.072 174.115 175.328 -0.236 0.000 1.066 397 H CA -0.531 55.397 56.048 -0.199 0.000 1.209 397 H CB 1.210 30.885 29.762 -0.146 0.000 1.445 397 H HN 0.518 nan 8.280 nan 0.000 0.488 398 L N 8.748 129.504 121.223 -0.780 0.000 2.334 398 L HA 0.227 4.569 4.340 0.002 0.000 0.286 398 L C -1.984 174.561 176.870 -0.542 0.000 1.108 398 L CA -1.780 52.548 54.840 -0.854 0.000 0.875 398 L CB 0.773 42.143 42.059 -1.148 0.000 1.246 398 L HN 0.436 nan 8.230 nan 0.000 0.439 399 P HA 0.012 nan 4.420 nan 0.000 0.269 399 P C 0.009 177.398 177.300 0.148 0.000 1.215 399 P CA -0.111 63.081 63.100 0.153 0.000 0.780 399 P CB 1.253 33.022 31.700 0.115 0.000 0.898 400 E N 0.190 120.473 120.200 0.139 0.000 2.107 400 E HA -0.006 4.345 4.350 0.002 0.000 0.191 400 E C 0.319 176.941 176.600 0.038 0.000 0.982 400 E CA 0.976 57.440 56.400 0.106 0.000 0.809 400 E CB 0.112 29.868 29.700 0.093 0.000 0.756 400 E HN 0.463 nan 8.360 nan 0.000 0.459 401 S N -0.558 115.150 115.700 0.013 0.000 2.634 401 S HA 0.399 4.870 4.470 0.002 0.000 0.296 401 S C -0.206 174.355 174.600 -0.065 0.000 1.104 401 S CA -0.923 57.257 58.200 -0.033 0.000 0.920 401 S CB 2.796 65.991 63.200 -0.010 0.000 1.111 401 S HN 0.067 nan 8.310 nan 0.000 0.493 402 R N 0.023 120.468 120.500 -0.091 0.000 2.668 402 R HA 0.579 4.920 4.340 0.002 0.000 0.268 402 R C -0.767 175.491 176.300 -0.069 0.000 1.232 402 R CA 0.178 56.215 56.100 -0.106 0.000 1.166 402 R CB 0.180 30.419 30.300 -0.102 0.000 1.179 402 R HN 0.712 nan 8.270 nan 0.000 0.606 403 T N -0.138 114.371 114.554 -0.075 0.000 2.840 403 T HA 0.233 4.584 4.350 0.002 0.000 0.317 403 T C -0.482 174.202 174.700 -0.028 0.000 1.401 403 T CA -0.782 61.293 62.100 -0.042 0.000 1.028 403 T CB 1.662 70.509 68.868 -0.036 0.000 1.317 403 T HN 0.548 nan 8.240 nan 0.000 0.495 404 R N 0.598 121.098 120.500 0.000 0.000 2.404 404 R HA 0.363 4.705 4.340 0.002 0.000 0.237 404 R C 0.156 176.480 176.300 0.041 0.000 0.907 404 R CA -0.010 56.104 56.100 0.022 0.000 1.063 404 R CB 0.018 30.331 30.300 0.021 0.000 1.134 404 R HN 0.546 nan 8.270 nan 0.000 0.529 405 S N 1.574 117.295 115.700 0.034 0.000 2.510 405 S HA 0.216 4.687 4.470 0.002 0.000 0.279 405 S C -0.459 174.186 174.600 0.076 0.000 1.284 405 S CA -0.190 58.036 58.200 0.044 0.000 1.059 405 S CB 0.932 64.150 63.200 0.029 0.000 0.901 405 S HN 0.237 nan 8.310 nan 0.000 0.491 406 Q N 2.036 121.888 119.800 0.087 0.000 2.312 406 Q HA 0.671 5.012 4.340 0.002 0.000 0.263 406 Q C -0.337 175.714 176.000 0.085 0.000 0.995 406 Q CA -0.694 55.181 55.803 0.120 0.000 0.853 406 Q CB 2.244 31.053 28.738 0.118 0.000 1.300 406 Q HN 0.647 nan 8.270 nan 0.000 0.448 410 E N 1.859 122.008 120.200 -0.084 0.000 2.146 410 E HA 0.720 5.071 4.350 0.002 0.000 0.282 410 E C -0.137 176.413 176.600 -0.084 0.000 0.989 410 E CA -0.228 56.103 56.400 -0.114 0.000 0.799 410 E CB 1.617 31.186 29.700 -0.217 0.000 1.088 410 E HN 0.697 nan 8.360 nan 0.000 0.397 411 G N 1.538 110.324 108.800 -0.024 0.000 2.694 411 G HA2 0.438 4.400 3.960 0.002 0.000 0.290 411 G HA3 0.438 4.400 3.960 0.002 0.000 0.290 411 G C -1.290 173.628 174.900 0.029 0.000 1.386 411 G CA -0.626 44.490 45.100 0.026 0.000 0.872 411 G HN 0.353 nan 8.290 nan 0.000 0.475 412 T N -0.615 113.976 114.554 0.062 0.000 2.991 412 T HA 0.495 4.846 4.350 0.002 0.000 0.347 412 T C 0.852 175.582 174.700 0.049 0.000 1.122 412 T CA -0.098 62.034 62.100 0.054 0.000 1.062 412 T CB 0.395 69.303 68.868 0.067 0.000 1.043 412 T HN 0.371 nan 8.240 nan 0.000 0.491 413 S N 2.691 118.406 115.700 0.024 0.000 2.456 413 S HA 0.462 4.933 4.470 0.002 0.000 0.224 413 S C 1.153 175.761 174.600 0.014 0.000 1.035 413 S CA 0.075 58.280 58.200 0.008 0.000 0.940 413 S CB 0.313 63.512 63.200 -0.001 0.000 0.799 413 S HN 0.886 nan 8.310 nan 0.000 0.508 414 G N 0.617 109.427 108.800 0.017 0.000 2.815 414 G HA2 0.554 4.515 3.960 0.002 0.000 0.305 414 G HA3 0.554 4.515 3.960 0.002 0.000 0.305 414 G C -1.910 173.001 174.900 0.018 0.000 1.277 414 G CA -0.638 44.472 45.100 0.018 0.000 0.795 414 G HN 0.063 nan 8.290 nan 0.000 0.528 415 E N 0.772 120.982 120.200 0.016 0.000 2.200 415 E HA 0.464 4.815 4.350 0.002 0.000 0.283 415 E C -0.160 176.447 176.600 0.010 0.000 1.015 415 E CA -0.548 55.859 56.400 0.012 0.000 0.819 415 E CB 0.478 30.184 29.700 0.009 0.000 1.081 415 E HN 0.624 nan 8.360 nan 0.000 0.397 416 N N 2.177 120.880 118.700 0.004 0.000 2.598 416 N HA 0.511 5.252 4.740 0.002 0.000 0.263 416 N C -1.224 174.284 175.510 -0.003 0.000 1.254 416 N CA -1.043 52.010 53.050 0.006 0.000 0.863 416 N CB 1.693 40.182 38.487 0.004 0.000 1.586 416 N HN 0.421 nan 8.380 nan 0.000 0.491 417 G N -0.004 108.800 108.800 0.008 0.000 2.719 417 G HA2 0.398 4.359 3.960 0.002 0.000 0.298 417 G HA3 0.398 4.359 3.960 0.002 0.000 0.298 417 G C -1.340 173.573 174.900 0.023 0.000 1.433 417 G CA -0.404 44.698 45.100 0.004 0.000 1.034 417 G HN 0.700 nan 8.290 nan 0.000 0.517 418 E N 0.951 121.162 120.200 0.017 0.000 2.266 418 E HA 0.580 4.931 4.350 0.002 0.000 0.277 418 E C -0.730 175.899 176.600 0.047 0.000 1.018 418 E CA -0.428 55.988 56.400 0.026 0.000 0.840 418 E CB 1.608 31.318 29.700 0.017 0.000 1.082 418 E HN 0.304 nan 8.360 nan 0.000 0.395 419 E N 2.604 122.847 120.200 0.072 0.000 2.283 419 E HA 0.276 4.627 4.350 0.002 0.000 0.258 419 E C -1.929 174.758 176.600 0.146 0.000 0.893 419 E CA -0.533 55.936 56.400 0.114 0.000 0.798 419 E CB 1.004 30.799 29.700 0.158 0.000 1.242 419 E HN 0.419 nan 8.360 nan 0.000 0.414 420 D N 4.559 125.052 120.400 0.155 0.000 2.469 420 D HA 0.341 4.982 4.640 0.002 0.000 0.251 420 D C -1.661 174.793 176.300 0.258 0.000 1.173 420 D CA -0.509 53.586 54.000 0.158 0.000 0.882 420 D CB 0.322 41.172 40.800 0.083 0.000 1.129 420 D HN 0.302 nan 8.370 nan 0.000 0.549 421 F N 2.461 122.436 119.950 0.041 0.000 2.623 421 F HA 0.407 4.935 4.527 0.002 0.000 0.323 421 F C 0.490 176.317 175.800 0.044 0.000 1.158 421 F CA -0.111 57.913 58.000 0.039 0.000 1.030 421 F CB 0.422 39.446 39.000 0.040 0.000 1.280 421 F HN 0.327 nan 8.300 nan 0.000 0.474 422 S N 3.246 118.720 115.700 -0.376 0.000 4.150 422 S HA -0.400 4.071 4.470 0.002 0.000 0.551 422 S C 0.854 175.257 174.600 -0.327 0.000 1.874 422 S CA 1.252 59.205 58.200 -0.412 0.000 4.241 422 S CB -1.541 61.293 63.200 -0.611 0.000 0.292 422 S HN 1.001 nan 8.310 nan 0.000 0.469 423 I N 3.117 123.464 120.570 -0.372 0.000 3.735 423 I HA 0.255 4.427 4.170 0.002 0.000 0.310 423 I C 0.597 176.642 176.117 -0.121 0.000 1.270 423 I CA 0.380 61.571 61.300 -0.182 0.000 1.207 423 I CB -0.245 37.678 38.000 -0.128 0.000 1.013 423 I HN 0.450 nan 8.210 nan 0.000 0.452 424 D N 0.660 120.933 120.400 -0.213 0.000 2.198 424 D HA 0.467 5.108 4.640 0.002 0.000 0.247 424 D C -0.492 175.848 176.300 0.066 0.000 1.010 424 D CA -0.459 53.537 54.000 -0.007 0.000 0.880 424 D CB 0.843 41.737 40.800 0.158 0.000 1.209 424 D HN -0.062 nan 8.370 nan 0.000 0.451 425 R N 1.633 122.188 120.500 0.091 0.000 3.130 425 R HA 0.308 4.649 4.340 0.002 0.000 0.261 425 R C -1.212 175.103 176.300 0.025 0.000 1.683 425 R CA -0.641 55.497 56.100 0.064 0.000 1.095 425 R CB 1.239 31.559 30.300 0.032 0.000 1.421 425 R HN 0.511 nan 8.270 nan 0.000 0.454 426 T N -1.332 113.259 114.554 0.063 0.000 2.924 426 T HA 0.613 4.964 4.350 0.002 0.000 0.291 426 T C -0.459 174.231 174.700 -0.015 0.000 1.045 426 T CA -1.024 61.072 62.100 -0.006 0.000 1.015 426 T CB 2.285 71.326 68.868 0.290 0.000 1.103 426 T HN 0.287 nan 8.240 nan 0.000 0.496 427 N N 0.420 119.039 118.700 -0.134 0.000 2.260 427 N HA 0.346 5.087 4.740 0.002 0.000 0.293 427 N C -1.107 174.432 175.510 0.048 0.000 1.058 427 N CA -0.707 52.314 53.050 -0.049 0.000 0.824 427 N CB 2.039 40.459 38.487 -0.112 0.000 1.551 427 N HN 0.893 nan 8.380 nan 0.000 0.475 428 E N 2.699 122.960 120.200 0.102 0.000 2.232 428 E HA 0.737 5.088 4.350 0.002 0.000 0.264 428 E C -1.139 175.501 176.600 0.067 0.000 0.973 428 E CA -0.783 55.698 56.400 0.135 0.000 0.849 428 E CB 2.029 31.800 29.700 0.119 0.000 1.198 428 E HN 0.451 nan 8.360 nan 0.000 0.407 429 L N 0.368 121.632 121.223 0.069 0.000 3.077 429 L HA 0.291 4.632 4.340 0.002 0.000 0.254 429 L C -1.486 175.410 176.870 0.044 0.000 0.959 429 L CA -0.102 54.764 54.840 0.042 0.000 1.030 429 L CB 2.530 44.605 42.059 0.026 0.000 1.679 429 L HN 0.882 nan 8.230 nan 0.000 0.468 430 T N 1.035 115.609 114.554 0.033 0.000 2.816 430 T HA 0.821 5.172 4.350 0.002 0.000 0.299 430 T C -1.608 173.108 174.700 0.026 0.000 1.230 430 T CA -0.876 61.243 62.100 0.032 0.000 1.007 430 T CB 2.459 71.344 68.868 0.029 0.000 1.289 430 T HN 0.488 nan 8.240 nan 0.000 0.508 431 Q N -0.525 119.291 119.800 0.027 0.000 2.791 431 Q HA 0.683 5.024 4.340 0.002 0.000 0.280 431 Q C -2.025 173.989 176.000 0.025 0.000 0.928 431 Q CA 0.068 55.885 55.803 0.024 0.000 0.819 431 Q CB 1.566 30.318 28.738 0.023 0.000 1.552 431 Q HN 1.424 nan 8.270 nan 0.000 0.410 432 A N 0.000 122.833 122.820 0.021 0.000 2.254 432 A HA 0.000 4.321 4.320 0.002 0.000 0.244 432 A CA 0.000 52.050 52.037 0.022 0.000 0.836 432 A CB 0.000 19.014 19.000 0.024 0.000 0.831 432 A HN 0.000 nan 8.150 nan 0.000 0.486