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 2h2p_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.175 176.094 0.135 0.000 1.182 2 V CA 0.000 62.407 62.300 0.178 0.000 1.235 2 V CB 0.000 31.906 31.823 0.138 0.000 1.184 3 R N 3.938 124.535 120.500 0.162 0.000 2.664 3 R HA 0.814 5.156 4.340 0.002 0.000 0.286 3 R C -1.233 175.153 176.300 0.144 0.000 0.967 3 R CA -0.810 55.359 56.100 0.115 0.000 0.933 3 R CB 2.474 32.816 30.300 0.071 0.000 1.146 3 R HN 0.866 nan 8.270 nan 0.000 0.468 4 L N 3.636 124.922 121.223 0.105 0.000 2.388 4 L HA 0.351 4.692 4.340 0.002 0.000 0.267 4 L C -0.887 176.019 176.870 0.061 0.000 0.995 4 L CA -0.798 54.093 54.840 0.086 0.000 0.864 4 L CB 1.578 43.679 42.059 0.070 0.000 1.216 4 L HN 0.218 nan 8.230 nan 0.000 0.430 5 L N 3.717 124.962 121.223 0.036 0.000 2.275 5 L HA 0.449 4.790 4.340 0.002 0.000 0.288 5 L C -0.359 176.543 176.870 0.054 0.000 1.046 5 L CA 0.248 55.115 54.840 0.045 0.000 0.805 5 L CB 1.205 43.281 42.059 0.029 0.000 1.193 5 L HN 0.473 nan 8.230 nan 0.000 0.426 6 E N 3.436 123.693 120.200 0.094 0.000 2.210 6 E HA 0.709 5.060 4.350 0.002 0.000 0.266 6 E C -1.102 175.576 176.600 0.131 0.000 0.883 6 E CA -0.687 55.804 56.400 0.151 0.000 0.761 6 E CB 1.707 31.535 29.700 0.213 0.000 1.156 6 E HN 0.645 nan 8.360 nan 0.000 0.412 7 S N 0.407 116.186 115.700 0.131 0.000 2.579 7 S HA 0.803 5.275 4.470 0.002 0.000 0.272 7 S C 0.480 175.125 174.600 0.076 0.000 1.141 7 S CA -0.281 57.971 58.200 0.087 0.000 0.843 7 S CB 1.808 65.048 63.200 0.067 0.000 1.122 7 S HN 0.885 nan 8.310 nan 0.000 0.468 8 G N -0.193 108.630 108.800 0.039 0.000 2.227 8 G HA2 0.137 4.098 3.960 0.002 0.000 0.168 8 G HA3 0.137 4.098 3.960 0.002 0.000 0.168 8 G C 0.442 175.324 174.900 -0.030 0.000 1.006 8 G CA -0.137 44.970 45.100 0.012 0.000 0.684 8 G HN 1.425 nan 8.290 nan 0.000 0.489 9 G N -0.290 108.493 108.800 -0.029 0.000 2.448 9 G HA2 0.777 4.738 3.960 0.002 0.000 0.285 9 G HA3 0.777 4.738 3.960 0.002 0.000 0.285 9 G C 0.517 175.401 174.900 -0.027 0.000 1.176 9 G CA 0.609 45.673 45.100 -0.060 0.000 0.852 9 G HN 1.456 nan 8.290 nan 0.000 0.530 10 G N -0.417 108.365 108.800 -0.030 0.000 2.565 10 G HA2 0.448 4.409 3.960 0.002 0.000 0.142 10 G HA3 0.448 4.409 3.960 0.002 0.000 0.142 10 G C -1.645 173.253 174.900 -0.003 0.000 1.181 10 G CA -0.486 44.610 45.100 -0.006 0.000 1.066 10 G HN 0.977 nan 8.290 nan 0.000 0.530 11 L N 1.000 122.231 121.223 0.012 0.000 2.325 11 L HA 0.839 5.180 4.340 0.002 0.000 0.278 11 L C 0.018 176.905 176.870 0.029 0.000 1.023 11 L CA -0.719 54.142 54.840 0.035 0.000 0.811 11 L CB 1.763 43.866 42.059 0.073 0.000 1.249 11 L HN 1.028 nan 8.230 nan 0.000 0.431 12 V N 1.079 121.014 119.914 0.035 0.000 3.114 12 V HA 0.585 4.706 4.120 0.002 0.000 0.308 12 V C -0.820 175.289 176.094 0.026 0.000 1.168 12 V CA -1.023 61.288 62.300 0.017 0.000 1.015 12 V CB 1.638 33.457 31.823 -0.008 0.000 1.050 12 V HN 0.783 nan 8.190 nan 0.000 0.433 13 Q N 1.438 121.244 119.800 0.010 0.000 2.259 13 Q HA 0.438 4.779 4.340 0.002 0.000 0.249 13 Q C -2.578 173.420 176.000 -0.002 0.000 0.914 13 Q CA -1.710 54.096 55.803 0.005 0.000 0.904 13 Q CB 1.408 30.143 28.738 -0.005 0.000 1.213 13 Q HN 0.542 nan 8.270 nan 0.000 0.428 14 P HA -0.017 nan 4.420 nan 0.000 0.267 14 P C 0.438 177.729 177.300 -0.017 0.000 1.209 14 P CA 0.900 63.996 63.100 -0.006 0.000 0.763 14 P CB 0.573 32.270 31.700 -0.005 0.000 0.816 15 G N 2.138 110.923 108.800 -0.024 0.000 2.339 15 G HA2 -0.147 3.814 3.960 0.002 0.000 0.209 15 G HA3 -0.147 3.814 3.960 0.002 0.000 0.209 15 G C 0.699 175.577 174.900 -0.037 0.000 1.015 15 G CA -0.142 44.940 45.100 -0.032 0.000 0.635 15 G HN 0.830 nan 8.290 nan 0.000 0.499 16 G N 0.108 108.889 108.800 -0.032 0.000 2.486 16 G HA2 0.648 4.609 3.960 0.002 0.000 0.272 16 G HA3 0.648 4.609 3.960 0.002 0.000 0.272 16 G C 0.325 175.197 174.900 -0.047 0.000 1.426 16 G CA 1.207 46.286 45.100 -0.035 0.000 1.058 16 G HN 1.893 nan 8.290 nan 0.000 0.531 17 S N -1.237 114.433 115.700 -0.048 0.000 2.537 17 S HA 0.632 5.103 4.470 0.002 0.000 0.271 17 S C -0.747 173.816 174.600 -0.061 0.000 1.148 17 S CA -0.830 57.333 58.200 -0.061 0.000 0.868 17 S CB 1.418 64.578 63.200 -0.066 0.000 1.115 17 S HN 1.269 nan 8.310 nan 0.000 0.461 18 L N -0.700 120.477 121.223 -0.076 0.000 2.283 18 L HA 0.783 5.124 4.340 0.002 0.000 0.259 18 L C -1.014 175.801 176.870 -0.092 0.000 1.027 18 L CA -0.989 53.802 54.840 -0.081 0.000 0.828 18 L CB 2.084 44.086 42.059 -0.096 0.000 1.380 18 L HN 0.899 nan 8.230 nan 0.000 0.425 19 K N 2.320 122.673 120.400 -0.078 0.000 2.527 19 K HA 0.520 4.841 4.320 0.002 0.000 0.240 19 K C -1.229 175.345 176.600 -0.044 0.000 0.989 19 K CA -0.571 55.679 56.287 -0.061 0.000 0.985 19 K CB 1.133 33.611 32.500 -0.037 0.000 1.221 19 K HN 0.678 nan 8.250 nan 0.000 0.458 20 L N 2.136 123.283 121.223 -0.126 0.000 2.417 20 L HA 0.293 4.635 4.340 0.002 0.000 0.268 20 L C 0.037 176.959 176.870 0.087 0.000 1.158 20 L CA -0.243 54.533 54.840 -0.106 0.000 0.819 20 L CB 1.483 43.331 42.059 -0.351 0.000 1.112 20 L HN 0.582 nan 8.230 nan 0.000 0.458 21 S N 0.784 116.612 115.700 0.213 0.000 2.536 21 S HA 0.418 4.889 4.470 0.002 0.000 0.287 21 S C -1.186 173.571 174.600 0.260 0.000 1.101 21 S CA -0.561 57.797 58.200 0.263 0.000 0.950 21 S CB 2.061 65.391 63.200 0.218 0.000 1.056 21 S HN 0.702 nan 8.310 nan 0.000 0.481 22 c N 3.353 122.045 118.600 0.153 0.000 2.346 22 c HA 0.836 5.408 4.570 0.002 0.000 0.326 22 c C -0.017 174.002 174.090 -0.118 0.000 1.224 22 c CA -0.355 55.989 56.329 0.026 0.000 1.408 22 c CB -0.838 41.610 42.510 -0.103 0.000 2.089 22 c HN 0.972 nan 8.230 nan 0.000 0.456 23 A N 4.786 127.543 122.820 -0.104 0.000 2.260 23 A HA 0.791 5.113 4.320 0.002 0.000 0.314 23 A C 0.106 177.580 177.584 -0.184 0.000 1.257 23 A CA -0.077 51.852 52.037 -0.180 0.000 0.871 23 A CB 0.654 19.586 19.000 -0.113 0.000 1.166 23 A HN 1.732 nan 8.150 nan 0.000 0.522 24 A N 2.893 125.501 122.820 -0.353 0.000 2.252 24 A HA 0.657 4.978 4.320 0.002 0.000 0.309 24 A C 0.339 177.688 177.584 -0.393 0.000 1.285 24 A CA 0.009 51.861 52.037 -0.308 0.000 0.900 24 A CB 0.080 18.836 19.000 -0.407 0.000 1.157 24 A HN 1.685 nan 8.150 nan 0.000 0.536 25 S N 1.578 117.166 115.700 -0.185 0.000 2.532 25 S HA 0.759 5.230 4.470 0.002 0.000 0.299 25 S C 0.477 175.067 174.600 -0.018 0.000 1.105 25 S CA 0.015 58.119 58.200 -0.160 0.000 1.018 25 S CB 1.446 64.607 63.200 -0.066 0.000 1.021 25 S HN 2.407 nan 8.310 nan 0.000 0.483 26 G N 1.088 109.857 108.800 -0.051 0.000 2.192 26 G HA2 0.017 3.978 3.960 0.002 0.000 0.193 26 G HA3 0.017 3.978 3.960 0.002 0.000 0.193 26 G C -0.324 174.757 174.900 0.303 0.000 0.999 26 G CA 0.048 45.238 45.100 0.150 0.000 0.659 26 G HN 1.837 nan 8.290 nan 0.000 0.503 27 F N -1.195 118.781 119.950 0.044 0.000 2.725 27 F HA 0.634 5.162 4.527 0.002 0.000 0.309 27 F C -0.851 175.048 175.800 0.164 0.000 1.132 27 F CA -1.988 56.069 58.000 0.094 0.000 0.957 27 F CB 0.586 39.621 39.000 0.057 0.000 1.286 27 F HN -0.046 nan 8.300 nan 0.000 0.440 28 D N 2.065 122.635 120.400 0.283 0.000 2.356 28 D HA -0.086 4.555 4.640 0.002 0.000 0.272 28 D C 0.833 177.356 176.300 0.372 0.000 1.337 28 D CA 0.456 54.585 54.000 0.215 0.000 0.970 28 D CB 0.057 40.978 40.800 0.202 0.000 1.092 28 D HN 0.672 nan 8.370 nan 0.000 0.516 29 Y N 3.430 123.718 120.300 -0.019 0.000 2.365 29 Y HA -0.217 4.335 4.550 0.002 0.000 0.287 29 Y C 0.962 177.011 175.900 0.249 0.000 1.162 29 Y CA 0.852 58.976 58.100 0.040 0.000 1.260 29 Y CB -0.025 38.338 38.460 -0.161 0.000 0.976 29 Y HN 0.228 nan 8.280 nan 0.000 0.548 30 S N -0.449 115.338 115.700 0.144 0.000 2.596 30 S HA 0.147 4.618 4.470 0.002 0.000 0.262 30 S C 1.065 175.724 174.600 0.099 0.000 1.218 30 S CA -0.096 58.129 58.200 0.042 0.000 0.998 30 S CB 0.633 63.864 63.200 0.052 0.000 1.060 30 S HN 0.393 nan 8.310 nan 0.000 0.552 31 R N -1.245 119.274 120.500 0.032 0.000 4.021 31 R HA -0.242 4.099 4.340 0.002 0.000 0.392 31 R C -1.043 175.251 176.300 -0.009 0.000 1.156 31 R CA 1.245 57.347 56.100 0.004 0.000 1.328 31 R CB -1.349 28.923 30.300 -0.048 0.000 1.863 31 R HN 0.667 nan 8.270 nan 0.000 0.569 32 Y N -1.732 118.654 120.300 0.143 0.000 2.568 32 Y HA 0.392 4.943 4.550 0.002 0.000 0.327 32 Y C 0.004 176.016 175.900 0.186 0.000 1.163 32 Y CA -0.872 57.371 58.100 0.237 0.000 1.219 32 Y CB 0.923 39.492 38.460 0.182 0.000 1.308 32 Y HN -0.008 nan 8.280 nan 0.000 0.503 33 W N 2.679 124.151 121.300 0.287 0.000 2.587 33 W HA 0.562 5.224 4.660 0.003 0.000 0.324 33 W C -1.074 175.495 176.519 0.083 0.000 1.040 33 W CA -0.735 56.672 57.345 0.104 0.000 1.222 33 W CB 1.365 30.847 29.460 0.037 0.000 1.381 33 W HN 0.074 nan 8.180 nan 0.000 0.483 34 M N 2.717 122.418 119.600 0.169 0.000 2.508 34 M HA 0.548 5.029 4.480 0.002 0.000 0.327 34 M C -0.201 176.158 176.300 0.098 0.000 1.160 34 M CA -0.633 54.716 55.300 0.081 0.000 0.980 34 M CB 1.726 34.332 32.600 0.010 0.000 1.693 34 M HN 0.350 nan 8.290 nan 0.000 0.452 35 S N 1.233 116.939 115.700 0.010 0.000 2.550 35 S HA 0.737 5.209 4.470 0.002 0.000 0.270 35 S C -2.404 172.099 174.600 -0.163 0.000 1.145 35 S CA -0.602 57.659 58.200 0.102 0.000 0.852 35 S CB 1.097 64.576 63.200 0.466 0.000 1.119 35 S HN 0.584 nan 8.310 nan 0.000 0.465 36 W N 2.145 123.418 121.300 -0.046 0.000 2.520 36 W HA 0.719 5.379 4.660 0.002 0.000 0.323 36 W C -0.734 175.658 176.519 -0.212 0.000 1.062 36 W CA -0.500 56.777 57.345 -0.115 0.000 1.215 36 W CB 1.793 31.186 29.460 -0.112 0.000 1.340 36 W HN 0.486 nan 8.180 nan 0.000 0.516 37 V N 3.784 123.712 119.914 0.024 0.000 2.789 37 V HA 0.630 4.752 4.120 0.002 0.000 0.311 37 V C -0.261 175.856 176.094 0.038 0.000 1.073 37 V CA -1.362 60.906 62.300 -0.053 0.000 0.921 37 V CB 1.903 33.554 31.823 -0.288 0.000 1.009 37 V HN 0.589 nan 8.190 nan 0.000 0.426 38 R N 3.106 123.557 120.500 -0.081 0.000 2.854 38 R HA 0.815 5.156 4.340 0.002 0.000 0.271 38 R C -1.230 175.038 176.300 -0.052 0.000 0.994 38 R CA -0.859 55.100 56.100 -0.234 0.000 0.945 38 R CB 2.448 32.261 30.300 -0.812 0.000 1.194 38 R HN 0.691 nan 8.270 nan 0.000 0.476 39 Q N 2.060 121.835 119.800 -0.042 0.000 2.275 39 Q HA 0.497 4.838 4.340 0.002 0.000 0.266 39 Q C -1.505 174.506 176.000 0.018 0.000 1.002 39 Q CA -0.631 55.203 55.803 0.050 0.000 0.761 39 Q CB 2.257 31.099 28.738 0.173 0.000 1.255 39 Q HN 0.841 nan 8.270 nan 0.000 0.446 40 A N 5.176 128.014 122.820 0.030 0.000 2.401 40 A HA 0.486 4.807 4.320 0.002 0.000 0.259 40 A C -2.324 175.291 177.584 0.051 0.000 1.103 40 A CA -1.233 50.831 52.037 0.044 0.000 0.789 40 A CB -0.076 18.953 19.000 0.049 0.000 1.035 40 A HN 0.608 nan 8.150 nan 0.000 0.491 41 P HA 0.192 nan 4.420 nan 0.000 0.261 41 P C 0.794 178.123 177.300 0.047 0.000 1.183 41 P CA 2.078 65.207 63.100 0.048 0.000 0.761 41 P CB 0.395 32.125 31.700 0.050 0.000 0.785 42 G N 1.588 110.414 108.800 0.043 0.000 2.326 42 G HA2 -0.193 3.769 3.960 0.002 0.000 0.286 42 G HA3 -0.193 3.769 3.960 0.002 0.000 0.286 42 G C -0.121 174.804 174.900 0.043 0.000 1.096 42 G CA -0.154 44.970 45.100 0.040 0.000 1.003 42 G HN 0.515 nan 8.290 nan 0.000 0.503 43 K N -1.573 118.856 120.400 0.048 0.000 2.614 43 K HA 0.657 4.979 4.320 0.002 0.000 0.293 43 K C 0.809 177.444 176.600 0.058 0.000 1.045 43 K CA -0.225 56.093 56.287 0.050 0.000 0.880 43 K CB 0.625 33.156 32.500 0.052 0.000 1.552 43 K HN 0.607 nan 8.250 nan 0.000 0.404 44 G N 0.236 109.072 108.800 0.061 0.000 2.516 44 G HA2 0.502 4.463 3.960 0.002 0.000 0.276 44 G HA3 0.502 4.463 3.960 0.002 0.000 0.276 44 G C -0.440 174.515 174.900 0.092 0.000 1.390 44 G CA -0.617 44.525 45.100 0.070 0.000 1.050 44 G HN 0.259 nan 8.290 nan 0.000 0.519 45 L N 0.405 121.694 121.223 0.110 0.000 2.295 45 L HA 0.473 4.815 4.340 0.002 0.000 0.285 45 L C -0.285 176.668 176.870 0.138 0.000 1.035 45 L CA -0.779 54.148 54.840 0.145 0.000 0.806 45 L CB 1.519 43.690 42.059 0.188 0.000 1.214 45 L HN 0.203 nan 8.230 nan 0.000 0.426 46 K N 2.558 123.030 120.400 0.121 0.000 2.426 46 K HA 0.222 4.543 4.320 0.002 0.000 0.254 46 K C -1.191 175.498 176.600 0.149 0.000 0.936 46 K CA -0.582 55.788 56.287 0.138 0.000 0.801 46 K CB 2.501 35.056 32.500 0.092 0.000 1.139 46 K HN 0.460 nan 8.250 nan 0.000 0.424 47 W N 5.285 126.592 121.300 0.013 0.000 2.253 47 W HA 0.074 4.735 4.660 0.002 0.000 0.322 47 W C 0.442 176.949 176.519 -0.021 0.000 1.342 47 W CA -0.300 57.047 57.345 0.003 0.000 1.218 47 W CB 0.395 29.920 29.460 0.109 0.000 1.205 47 W HN 0.520 nan 8.180 nan 0.000 0.551 48 I N 4.339 124.532 120.570 -0.629 0.000 2.499 48 I HA 0.316 4.487 4.170 0.002 0.000 0.243 48 I C 1.349 176.824 176.117 -1.070 0.000 1.085 48 I CA 1.385 62.227 61.300 -0.763 0.000 1.422 48 I CB -1.344 36.247 38.000 -0.682 0.000 1.165 48 I HN 0.574 nan 8.210 nan 0.000 0.440 49 G N 0.364 108.406 108.800 -1.263 0.000 2.489 49 G HA2 0.513 4.475 3.960 0.002 0.000 0.305 49 G HA3 0.513 4.475 3.960 0.002 0.000 0.305 49 G C -1.577 173.017 174.900 -0.511 0.000 1.311 49 G CA -0.274 44.144 45.100 -1.137 0.000 0.813 49 G HN 0.283 nan 8.290 nan 0.000 0.480 50 E N -1.755 118.329 120.200 -0.194 0.000 2.416 50 E HA 0.700 5.052 4.350 0.002 0.000 0.280 50 E C -1.854 174.769 176.600 0.038 0.000 1.055 50 E CA -1.010 55.480 56.400 0.149 0.000 0.825 50 E CB 2.352 32.362 29.700 0.516 0.000 1.312 50 E HN 0.952 nan 8.360 nan 0.000 0.452 51 I N 1.733 122.333 120.570 0.050 0.000 2.827 51 I HA 0.360 4.531 4.170 0.002 0.000 0.298 51 I C -1.231 174.622 176.117 -0.441 0.000 1.235 51 I CA -0.822 60.383 61.300 -0.158 0.000 1.021 51 I CB 1.922 39.870 38.000 -0.088 0.000 1.259 51 I HN 0.831 nan 8.210 nan 0.000 0.427 52 N N 6.115 124.248 118.700 -0.945 0.000 2.514 52 N HA 0.508 5.249 4.740 0.002 0.000 0.299 52 N C -2.601 172.476 175.510 -0.721 0.000 1.292 52 N CA -1.109 51.020 53.050 -1.534 0.000 0.963 52 N CB -0.205 37.022 38.487 -2.101 0.000 1.124 52 N HN 0.231 nan 8.380 nan 0.000 0.580 53 P HA -0.116 nan 4.420 nan 0.000 0.197 53 P C 1.614 178.791 177.300 -0.205 0.000 1.076 53 P CA 1.732 64.663 63.100 -0.281 0.000 0.876 53 P CB -0.403 31.198 31.700 -0.165 0.000 0.705 54 V N -3.122 116.700 119.914 -0.153 0.000 2.842 54 V HA -0.283 3.838 4.120 0.002 0.000 0.267 54 V C 0.669 176.706 176.094 -0.095 0.000 1.144 54 V CA 1.948 64.191 62.300 -0.095 0.000 1.156 54 V CB -2.160 29.619 31.823 -0.073 0.000 0.731 54 V HN 0.348 nan 8.190 nan 0.000 0.509 55 S N -0.847 114.760 115.700 -0.156 0.000 3.315 55 S HA -0.201 4.271 4.470 0.002 0.000 0.283 55 S C 1.066 175.607 174.600 -0.098 0.000 1.279 55 S CA 1.077 59.204 58.200 -0.122 0.000 0.984 55 S CB -2.420 60.756 63.200 -0.040 0.000 1.184 55 S HN 1.629 nan 8.310 nan 0.000 0.653 56 S N -0.343 115.286 115.700 -0.118 0.000 2.605 56 S HA 0.390 4.862 4.470 0.002 0.000 0.217 56 S C 0.310 174.867 174.600 -0.072 0.000 0.958 56 S CA 0.408 58.566 58.200 -0.071 0.000 0.919 56 S CB 0.279 63.448 63.200 -0.052 0.000 0.780 56 S HN 0.464 nan 8.310 nan 0.000 0.507 57 T N 2.151 116.624 114.554 -0.136 0.000 3.109 57 T HA 0.573 4.924 4.350 0.002 0.000 0.311 57 T C -1.094 173.533 174.700 -0.121 0.000 1.011 57 T CA -0.453 61.589 62.100 -0.097 0.000 1.026 57 T CB 1.265 70.084 68.868 -0.081 0.000 1.047 57 T HN 0.279 nan 8.240 nan 0.000 0.448 58 I N 3.689 124.244 120.570 -0.025 0.000 2.548 58 I HA 0.434 4.606 4.170 0.002 0.000 0.287 58 I C -0.954 175.134 176.117 -0.048 0.000 1.103 58 I CA -0.961 60.289 61.300 -0.083 0.000 1.049 58 I CB 2.008 39.966 38.000 -0.071 0.000 1.232 58 I HN 0.424 nan 8.210 nan 0.000 0.429 59 N N 5.198 123.840 118.700 -0.096 0.000 2.272 59 N HA 0.627 5.368 4.740 0.002 0.000 0.305 59 N C -1.454 173.937 175.510 -0.197 0.000 1.103 59 N CA -0.552 52.539 53.050 0.069 0.000 0.791 59 N CB 2.332 40.983 38.487 0.272 0.000 1.356 59 N HN 0.331 nan 8.380 nan 0.000 0.486 60 Y N -1.081 119.237 120.300 0.030 0.000 2.605 60 Y HA 0.385 4.935 4.550 0.001 0.000 0.343 60 Y C 1.048 176.917 175.900 -0.052 0.000 1.036 60 Y CA -0.864 57.129 58.100 -0.177 0.000 1.065 60 Y CB 0.966 39.394 38.460 -0.052 0.000 1.288 60 Y HN 0.325 nan 8.280 nan 0.000 0.481 61 T N 1.551 116.106 114.554 0.000 0.000 2.766 61 T HA 0.270 4.621 4.350 0.002 0.000 0.295 61 T C -2.541 172.283 174.700 0.207 0.000 1.024 61 T CA -1.476 60.750 62.100 0.210 0.000 1.018 61 T CB 0.181 69.145 68.868 0.160 0.000 1.002 61 T HN 0.298 nan 8.240 nan 0.000 0.532 62 P HA 0.202 nan 4.420 nan 0.000 0.260 62 P C -1.061 176.321 177.300 0.137 0.000 1.207 62 P CA 0.124 63.313 63.100 0.148 0.000 0.780 62 P CB 0.203 31.980 31.700 0.129 0.000 0.789 63 S N 2.716 118.485 115.700 0.114 0.000 2.671 63 S HA 0.558 5.030 4.470 0.002 0.000 0.277 63 S C -0.595 174.007 174.600 0.003 0.000 1.165 63 S CA -1.013 57.239 58.200 0.086 0.000 0.822 63 S CB 0.523 63.834 63.200 0.186 0.000 1.150 63 S HN 0.080 nan 8.310 nan 0.000 0.479 64 L N 2.143 123.336 121.223 -0.049 0.000 2.467 64 L HA 0.321 4.662 4.340 0.002 0.000 0.270 64 L C 1.801 178.608 176.870 -0.106 0.000 1.205 64 L CA -0.476 54.319 54.840 -0.075 0.000 0.828 64 L CB 0.153 42.154 42.059 -0.095 0.000 1.101 64 L HN 0.856 nan 8.230 nan 0.000 0.479 65 K N 0.596 120.945 120.400 -0.085 0.000 2.270 65 K HA -0.293 4.029 4.320 0.002 0.000 0.208 65 K C 0.619 177.140 176.600 -0.132 0.000 1.041 65 K CA 2.154 58.387 56.287 -0.090 0.000 0.935 65 K CB -0.110 32.349 32.500 -0.068 0.000 0.731 65 K HN 0.664 nan 8.250 nan 0.000 0.482 66 D N -1.254 119.050 120.400 -0.159 0.000 2.936 66 D HA 0.005 4.646 4.640 0.002 0.000 0.297 66 D C 0.586 176.753 176.300 -0.222 0.000 1.677 66 D CA 0.007 53.898 54.000 -0.182 0.000 0.821 66 D CB 0.304 41.029 40.800 -0.125 0.000 1.358 66 D HN -0.122 nan 8.370 nan 0.000 0.448 67 K N -0.024 120.205 120.400 -0.284 0.000 2.113 67 K HA -0.036 4.285 4.320 0.002 0.000 0.208 67 K C -0.081 176.117 176.600 -0.669 0.000 1.047 67 K CA 1.326 57.319 56.287 -0.489 0.000 0.928 67 K CB -0.067 32.091 32.500 -0.570 0.000 0.716 67 K HN 0.105 nan 8.250 nan 0.000 0.446 68 F N -0.575 119.282 119.950 -0.155 0.000 2.540 68 F HA 0.445 4.972 4.527 0.001 0.000 0.317 68 F C -0.819 174.928 175.800 -0.089 0.000 1.104 68 F CA -1.335 56.614 58.000 -0.085 0.000 0.913 68 F CB 1.611 40.636 39.000 0.041 0.000 1.170 68 F HN -0.342 nan 8.300 nan 0.000 0.450 69 I N 4.323 125.044 120.570 0.251 0.000 2.468 69 I HA 0.372 4.544 4.170 0.002 0.000 0.284 69 I C -0.596 175.675 176.117 0.257 0.000 1.038 69 I CA -0.205 61.237 61.300 0.237 0.000 1.083 69 I CB 1.381 39.437 38.000 0.093 0.000 1.223 69 I HN 0.417 nan 8.210 nan 0.000 0.443 70 I N 5.226 126.000 120.570 0.340 0.000 2.498 70 I HA 0.717 4.889 4.170 0.002 0.000 0.301 70 I C 0.003 176.241 176.117 0.201 0.000 0.984 70 I CA -0.126 61.293 61.300 0.197 0.000 1.204 70 I CB 1.756 39.808 38.000 0.087 0.000 1.362 70 I HN 0.732 nan 8.210 nan 0.000 0.471 71 S N 4.688 120.546 115.700 0.263 0.000 2.611 71 S HA 0.793 5.265 4.470 0.002 0.000 0.268 71 S C -1.056 173.758 174.600 0.357 0.000 1.156 71 S CA -1.215 57.143 58.200 0.264 0.000 0.817 71 S CB 2.266 65.607 63.200 0.235 0.000 1.122 71 S HN 0.767 nan 8.310 nan 0.000 0.466 72 R N -0.489 120.189 120.500 0.296 0.000 2.584 72 R HA 0.714 5.055 4.340 0.002 0.000 0.276 72 R C -2.282 174.191 176.300 0.289 0.000 1.046 72 R CA -0.634 55.634 56.100 0.281 0.000 0.906 72 R CB 1.336 31.759 30.300 0.204 0.000 1.215 72 R HN 0.541 nan 8.270 nan 0.000 0.449 73 D N 1.565 122.153 120.400 0.313 0.000 2.485 73 D HA 0.227 4.869 4.640 0.002 0.000 0.229 73 D C -0.048 176.379 176.300 0.212 0.000 1.101 73 D CA -0.526 53.629 54.000 0.258 0.000 0.906 73 D CB 0.832 41.819 40.800 0.312 0.000 1.019 73 D HN 0.537 nan 8.370 nan 0.000 0.516 74 N N 2.447 121.271 118.700 0.206 0.000 2.417 74 N HA -0.160 4.582 4.740 0.002 0.000 0.187 74 N C 1.345 176.949 175.510 0.158 0.000 1.027 74 N CA 0.792 53.983 53.050 0.235 0.000 0.891 74 N CB 0.167 38.734 38.487 0.133 0.000 0.956 74 N HN 0.543 nan 8.380 nan 0.000 0.442 75 A N 0.606 123.490 122.820 0.107 0.000 1.935 75 A HA 0.011 4.332 4.320 0.002 0.000 0.214 75 A C 1.911 179.512 177.584 0.029 0.000 1.178 75 A CA 0.932 53.007 52.037 0.063 0.000 0.640 75 A CB 0.050 19.084 19.000 0.058 0.000 0.825 75 A HN 0.152 nan 8.150 nan 0.000 0.447 76 K N -0.570 119.844 120.400 0.024 0.000 2.374 76 K HA 0.123 4.445 4.320 0.002 0.000 0.196 76 K C -0.755 175.758 176.600 -0.145 0.000 1.023 76 K CA 0.321 56.593 56.287 -0.026 0.000 1.103 76 K CB 0.289 32.806 32.500 0.029 0.000 0.848 76 K HN 0.289 nan 8.250 nan 0.000 0.528 77 D N 1.273 121.546 120.400 -0.212 0.000 2.699 77 D HA -0.124 4.518 4.640 0.002 0.000 0.239 77 D C -1.149 174.673 176.300 -0.798 0.000 1.136 77 D CA 1.187 54.809 54.000 -0.632 0.000 0.668 77 D CB -1.010 39.499 40.800 -0.486 0.000 1.060 77 D HN 0.100 nan 8.370 nan 0.000 0.429 78 T N 0.125 114.349 114.554 -0.550 0.000 2.893 78 T HA 0.626 4.977 4.350 0.002 0.000 0.293 78 T C -0.607 173.807 174.700 -0.476 0.000 1.027 78 T CA -0.705 61.087 62.100 -0.513 0.000 0.988 78 T CB 2.050 70.649 68.868 -0.450 0.000 1.043 78 T HN 0.129 nan 8.240 nan 0.000 0.461 79 L N 3.662 124.663 121.223 -0.371 0.000 2.333 79 L HA 0.676 5.017 4.340 0.002 0.000 0.280 79 L C -1.677 175.170 176.870 -0.038 0.000 1.004 79 L CA -0.456 54.334 54.840 -0.083 0.000 0.820 79 L CB 0.561 42.694 42.059 0.123 0.000 1.247 79 L HN 0.628 nan 8.230 nan 0.000 0.416 80 Y N 4.837 125.379 120.300 0.402 0.000 2.528 80 Y HA 0.735 5.287 4.550 0.002 0.000 0.335 80 Y C -0.634 175.335 175.900 0.115 0.000 1.093 80 Y CA -1.015 57.250 58.100 0.274 0.000 1.134 80 Y CB 1.708 40.239 38.460 0.119 0.000 1.253 80 Y HN 0.532 nan 8.280 nan 0.000 0.478 81 L N 1.811 122.961 121.223 -0.122 0.000 2.439 81 L HA 0.475 4.816 4.340 0.002 0.000 0.270 81 L C -1.474 175.260 176.870 -0.227 0.000 0.972 81 L CA -0.662 53.875 54.840 -0.504 0.000 0.836 81 L CB 2.063 43.228 42.059 -1.490 0.000 1.255 81 L HN 0.690 nan 8.230 nan 0.000 0.404 82 Q N 5.452 125.211 119.800 -0.068 0.000 2.368 82 Q HA 0.636 4.977 4.340 0.002 0.000 0.263 82 Q C -1.106 174.907 176.000 0.021 0.000 1.009 82 Q CA -0.295 55.490 55.803 -0.030 0.000 0.818 82 Q CB 1.751 30.484 28.738 -0.008 0.000 1.239 82 Q HN 0.648 nan 8.270 nan 0.000 0.464 83 I N 1.445 122.003 120.570 -0.020 0.000 2.437 83 I HA 0.487 4.658 4.170 0.002 0.000 0.298 83 I C 0.098 176.151 176.117 -0.106 0.000 0.984 83 I CA -0.599 60.683 61.300 -0.030 0.000 1.214 83 I CB 1.686 39.696 38.000 0.018 0.000 1.365 83 I HN 0.504 nan 8.210 nan 0.000 0.469 84 S N 3.624 119.219 115.700 -0.174 0.000 2.632 84 S HA 0.514 4.986 4.470 0.002 0.000 0.289 84 S C -0.592 173.916 174.600 -0.154 0.000 1.115 84 S CA -1.050 57.066 58.200 -0.141 0.000 0.889 84 S CB 1.814 64.936 63.200 -0.130 0.000 1.116 84 S HN 0.533 nan 8.310 nan 0.000 0.486 85 K N 0.661 120.995 120.400 -0.110 0.000 4.040 85 K HA -0.121 4.201 4.320 0.002 0.000 0.279 85 K C 0.125 176.666 176.600 -0.098 0.000 0.890 85 K CA 0.717 56.947 56.287 -0.095 0.000 0.782 85 K CB -2.273 30.165 32.500 -0.102 0.000 1.613 85 K HN 1.113 nan 8.250 nan 0.000 0.440 86 V N -0.554 119.315 119.914 -0.074 0.000 2.508 86 V HA 0.292 4.414 4.120 0.002 0.000 0.281 86 V C 1.120 177.199 176.094 -0.024 0.000 1.041 86 V CA -0.408 61.863 62.300 -0.050 0.000 1.016 86 V CB 0.965 32.770 31.823 -0.030 0.000 0.984 86 V HN 0.412 nan 8.190 nan 0.000 0.478 87 R N 3.234 123.727 120.500 -0.011 0.000 2.601 87 R HA 0.495 4.837 4.340 0.002 0.000 0.220 87 R C 1.520 177.837 176.300 0.028 0.000 1.329 87 R CA 0.086 56.188 56.100 0.003 0.000 1.043 87 R CB 0.604 30.906 30.300 0.004 0.000 1.807 87 R HN 0.904 nan 8.270 nan 0.000 0.537 88 S N -0.345 115.376 115.700 0.035 0.000 2.557 88 S HA 0.069 4.540 4.470 0.002 0.000 0.223 88 S C 0.418 175.058 174.600 0.067 0.000 0.969 88 S CA 0.054 58.285 58.200 0.052 0.000 0.927 88 S CB 0.257 63.485 63.200 0.046 0.000 0.806 88 S HN 0.428 nan 8.310 nan 0.000 0.489 89 E N 1.172 121.412 120.200 0.067 0.000 2.479 89 E HA 0.180 4.531 4.350 0.002 0.000 0.193 89 E C 0.330 176.998 176.600 0.113 0.000 1.049 89 E CA 0.286 56.733 56.400 0.078 0.000 0.870 89 E CB 0.033 29.773 29.700 0.067 0.000 0.944 89 E HN 0.467 nan 8.360 nan 0.000 0.492 90 D N -0.599 119.879 120.400 0.129 0.000 2.349 90 D HA 0.028 4.669 4.640 0.002 0.000 0.214 90 D C -0.368 176.077 176.300 0.241 0.000 1.063 90 D CA 0.290 54.419 54.000 0.214 0.000 0.847 90 D CB 0.412 41.319 40.800 0.178 0.000 0.933 90 D HN -0.095 nan 8.370 nan 0.000 0.513 91 T N 1.313 115.964 114.554 0.161 0.000 2.775 91 T HA 0.599 4.950 4.350 0.002 0.000 0.287 91 T C 0.017 174.815 174.700 0.164 0.000 0.909 91 T CA -0.113 62.076 62.100 0.148 0.000 1.081 91 T CB 0.476 69.409 68.868 0.108 0.000 0.891 91 T HN 0.101 nan 8.240 nan 0.000 0.544 92 A N 3.300 126.262 122.820 0.238 0.000 2.493 92 A HA 0.730 5.051 4.320 0.002 0.000 0.300 92 A C -1.888 175.831 177.584 0.224 0.000 1.152 92 A CA -0.863 51.277 52.037 0.172 0.000 0.643 92 A CB 0.813 19.846 19.000 0.056 0.000 1.316 92 A HN 0.586 nan 8.150 nan 0.000 0.469 93 L N 0.803 122.070 121.223 0.073 0.000 2.264 93 L HA 0.659 5.001 4.340 0.002 0.000 0.289 93 L C -1.510 175.319 176.870 -0.068 0.000 1.044 93 L CA -0.235 54.602 54.840 -0.004 0.000 0.807 93 L CB 0.017 41.980 42.059 -0.159 0.000 1.192 93 L HN 0.534 nan 8.230 nan 0.000 0.425 94 Y N 5.048 125.257 120.300 -0.150 0.000 2.328 94 Y HA 0.499 5.050 4.550 0.001 0.000 0.337 94 Y C -0.808 175.111 175.900 0.031 0.000 1.008 94 Y CA -0.466 57.636 58.100 0.003 0.000 1.129 94 Y CB 1.237 39.766 38.460 0.114 0.000 1.185 94 Y HN 0.487 nan 8.280 nan 0.000 0.476 95 Y N 1.839 122.330 120.300 0.319 0.000 2.468 95 Y HA 0.566 5.117 4.550 0.002 0.000 0.342 95 Y C 0.190 176.064 175.900 -0.042 0.000 1.021 95 Y CA -1.439 56.769 58.100 0.180 0.000 1.079 95 Y CB 1.307 39.880 38.460 0.189 0.000 1.226 95 Y HN 0.660 nan 8.280 nan 0.000 0.460 96 c N 0.319 118.842 118.600 -0.128 0.000 2.486 96 c HA 1.055 5.626 4.570 0.002 0.000 0.348 96 c C -0.096 173.748 174.090 -0.411 0.000 1.203 96 c CA -0.883 55.056 56.329 -0.650 0.000 1.911 96 c CB 0.794 42.673 42.510 -1.051 0.000 2.340 96 c HN 1.076 nan 8.230 nan 0.000 0.511 97 A N 0.932 123.502 122.820 -0.417 0.000 2.610 97 A HA 0.843 5.165 4.320 0.002 0.000 0.291 97 A C -1.036 176.462 177.584 -0.143 0.000 1.086 97 A CA -0.691 51.153 52.037 -0.322 0.000 0.677 97 A CB 1.187 19.829 19.000 -0.597 0.000 1.278 97 A HN 1.077 nan 8.150 nan 0.000 0.414 98 R N 0.344 120.776 120.500 -0.113 0.000 2.536 98 R HA 0.765 5.106 4.340 0.002 0.000 0.279 98 R C -1.427 174.913 176.300 0.067 0.000 1.001 98 R CA -0.555 55.486 56.100 -0.098 0.000 1.027 98 R CB 0.785 30.824 30.300 -0.436 0.000 1.096 98 R HN 0.659 nan 8.270 nan 0.000 0.502 99 L N 3.991 125.355 121.223 0.234 0.000 2.341 99 L HA 0.523 4.864 4.340 0.002 0.000 0.278 99 L C -1.107 176.014 176.870 0.419 0.000 1.005 99 L CA -0.747 54.257 54.840 0.273 0.000 0.818 99 L CB 1.432 43.671 42.059 0.300 0.000 1.259 99 L HN 0.659 nan 8.230 nan 0.000 0.418 100 Y N 2.556 122.727 120.300 -0.215 0.000 2.728 100 Y HA 0.610 5.162 4.550 0.002 0.000 0.330 100 Y C -1.019 174.100 175.900 -1.300 0.000 1.234 100 Y CA -0.998 56.766 58.100 -0.560 0.000 1.070 100 Y CB 2.117 40.385 38.460 -0.320 0.000 1.300 100 Y HN 0.461 nan 8.280 nan 0.000 0.467 101 Y N -1.609 117.817 120.300 -1.457 0.000 2.689 101 Y HA 0.793 5.345 4.550 0.003 0.000 0.333 101 Y C -0.090 175.598 175.900 -0.353 0.000 1.190 101 Y CA -0.591 56.864 58.100 -1.076 0.000 1.063 101 Y CB 1.220 38.725 38.460 -1.592 0.000 1.294 101 Y HN 0.591 nan 8.280 nan 0.000 0.466 102 G N -0.418 108.316 108.800 -0.110 0.000 2.531 102 G HA2 0.040 4.002 3.960 0.002 0.000 0.210 102 G HA3 0.040 4.002 3.960 0.002 0.000 0.210 102 G C 0.227 175.086 174.900 -0.068 0.000 1.547 102 G CA 0.051 45.048 45.100 -0.171 0.000 0.740 102 G HN 0.587 nan 8.290 nan 0.000 0.611 103 Y N 0.867 121.217 120.300 0.084 0.000 2.243 103 Y HA 0.302 4.853 4.550 0.002 0.000 0.293 103 Y C 2.328 178.188 175.900 -0.067 0.000 1.124 103 Y CA 0.812 58.951 58.100 0.065 0.000 1.159 103 Y CB 0.133 38.701 38.460 0.180 0.000 1.008 103 Y HN 0.429 nan 8.280 nan 0.000 0.527 104 G N -2.724 106.063 108.800 -0.020 0.000 3.290 104 G HA2 -0.131 3.830 3.960 0.002 0.000 0.220 104 G HA3 -0.131 3.830 3.960 0.002 0.000 0.220 104 G C -0.817 173.779 174.900 -0.507 0.000 0.940 104 G CA -0.689 44.141 45.100 -0.450 0.000 0.884 104 G HN 0.178 nan 8.290 nan 0.000 0.649 105 Y N 0.924 121.203 120.300 -0.035 0.000 2.841 105 Y HA 0.515 5.067 4.550 0.003 0.000 0.329 105 Y C 0.351 176.259 175.900 0.014 0.000 1.062 105 Y CA -1.669 56.462 58.100 0.051 0.000 1.281 105 Y CB -0.091 38.409 38.460 0.066 0.000 1.147 105 Y HN 0.194 nan 8.280 nan 0.000 0.521 106 W N 3.422 124.601 121.300 -0.201 0.000 2.484 106 W HA 0.028 4.692 4.660 0.005 0.000 0.337 106 W C 0.045 176.345 176.519 -0.366 0.000 1.214 106 W CA -0.484 56.627 57.345 -0.391 0.000 1.296 106 W CB -0.603 28.544 29.460 -0.521 0.000 1.174 106 W HN 0.453 nan 8.180 nan 0.000 0.564 107 Y N -0.246 120.019 120.300 -0.057 0.000 2.659 107 Y HA 0.741 5.293 4.550 0.003 0.000 0.333 107 Y C -0.842 174.917 175.900 -0.235 0.000 1.064 107 Y CA -3.420 54.601 58.100 -0.131 0.000 1.141 107 Y CB 0.432 38.903 38.460 0.018 0.000 1.316 107 Y HN 0.173 nan 8.280 nan 0.000 0.509 108 F N 2.102 122.315 119.950 0.439 0.000 2.377 108 F HA 0.196 4.724 4.527 0.001 0.000 0.360 108 F C 1.267 177.365 175.800 0.498 0.000 1.147 108 F CA -0.358 57.814 58.000 0.287 0.000 1.170 108 F CB 0.375 39.444 39.000 0.114 0.000 1.339 108 F HN 0.716 nan 8.300 nan 0.000 0.552 109 D N 2.260 122.960 120.400 0.501 0.000 2.157 109 D HA -0.159 4.482 4.640 0.002 0.000 0.197 109 D C 0.170 176.663 176.300 0.322 0.000 0.995 109 D CA 1.585 55.853 54.000 0.446 0.000 0.860 109 D CB 0.262 41.212 40.800 0.249 0.000 1.016 109 D HN 0.114 nan 8.370 nan 0.000 0.452 110 V N 0.186 120.205 119.914 0.175 0.000 2.604 110 V HA 0.337 4.458 4.120 0.002 0.000 0.305 110 V C -0.473 175.743 176.094 0.203 0.000 1.043 110 V CA -0.915 61.497 62.300 0.187 0.000 0.888 110 V CB 1.799 33.605 31.823 -0.029 0.000 0.995 110 V HN 0.228 nan 8.190 nan 0.000 0.429 111 W N 1.853 123.127 121.300 -0.044 0.000 2.615 111 W HA 0.835 5.498 4.660 0.004 0.000 0.423 111 W C 0.685 177.194 176.519 -0.016 0.000 1.666 111 W CA -0.442 56.866 57.345 -0.061 0.000 1.717 111 W CB 0.586 29.938 29.460 -0.180 0.000 1.696 111 W HN 0.744 nan 8.180 nan 0.000 0.701 112 G N -1.246 107.735 108.800 0.303 0.000 2.733 112 G HA2 0.519 4.480 3.960 0.002 0.000 0.288 112 G HA3 0.519 4.480 3.960 0.002 0.000 0.288 112 G C 0.190 175.288 174.900 0.330 0.000 1.373 112 G CA -0.219 45.023 45.100 0.236 0.000 0.895 112 G HN 0.628 nan 8.290 nan 0.000 0.479 113 A N -0.792 122.168 122.820 0.233 0.000 1.892 113 A HA 0.407 4.729 4.320 0.002 0.000 0.218 113 A C 1.715 179.470 177.584 0.286 0.000 1.188 113 A CA 2.306 54.478 52.037 0.226 0.000 0.631 113 A CB -1.028 18.054 19.000 0.137 0.000 0.822 113 A HN 2.771 nan 8.150 nan 0.000 0.447 114 G N -0.959 107.978 108.800 0.227 0.000 3.436 114 G HA2 0.186 4.147 3.960 0.002 0.000 0.685 114 G HA3 0.186 4.147 3.960 0.002 0.000 0.685 114 G C -0.184 174.727 174.900 0.019 0.000 1.039 114 G CA -0.124 45.011 45.100 0.059 0.000 0.879 114 G HN 1.319 nan 8.290 nan 0.000 0.478 115 T N 0.431 115.030 114.554 0.074 0.000 2.913 115 T HA 0.738 5.089 4.350 0.002 0.000 0.287 115 T C 0.624 175.348 174.700 0.041 0.000 1.008 115 T CA 0.034 62.167 62.100 0.056 0.000 1.067 115 T CB 1.752 70.660 68.868 0.066 0.000 0.996 115 T HN 0.879 nan 8.240 nan 0.000 0.513 116 T N 1.565 116.134 114.554 0.025 0.000 2.867 116 T HA 0.540 4.891 4.350 0.002 0.000 0.282 116 T C -0.296 174.411 174.700 0.011 0.000 1.000 116 T CA -0.732 61.388 62.100 0.034 0.000 1.042 116 T CB 1.250 70.132 68.868 0.022 0.000 0.973 116 T HN 0.540 nan 8.240 nan 0.000 0.465 117 V N 3.445 123.378 119.914 0.032 0.000 2.378 117 V HA 0.430 4.551 4.120 0.002 0.000 0.288 117 V C 0.075 176.194 176.094 0.042 0.000 1.016 117 V CA -0.705 61.586 62.300 -0.016 0.000 0.840 117 V CB 1.665 33.417 31.823 -0.118 0.000 0.994 117 V HN 1.038 nan 8.190 nan 0.000 0.431 118 T N 4.482 119.051 114.554 0.025 0.000 2.771 118 T HA 0.538 4.889 4.350 0.002 0.000 0.281 118 T C -0.340 174.395 174.700 0.058 0.000 0.982 118 T CA -0.412 61.715 62.100 0.044 0.000 0.978 118 T CB 1.711 70.580 68.868 0.001 0.000 0.930 118 T HN 0.292 nan 8.240 nan 0.000 0.447 119 V N 3.286 123.246 119.914 0.077 0.000 2.293 119 V HA 0.703 4.824 4.120 0.002 0.000 0.275 119 V C -0.082 176.063 176.094 0.085 0.000 1.021 119 V CA -0.186 62.155 62.300 0.068 0.000 0.815 119 V CB 1.041 32.898 31.823 0.056 0.000 1.025 119 V HN 0.959 nan 8.190 nan 0.000 0.448 120 S N 2.671 118.429 115.700 0.097 0.000 2.565 120 S HA 0.406 4.878 4.470 0.002 0.000 0.269 120 S C 0.594 175.220 174.600 0.044 0.000 1.153 120 S CA 0.130 58.382 58.200 0.088 0.000 0.835 120 S CB 2.205 65.522 63.200 0.195 0.000 1.122 120 S HN 0.736 nan 8.310 nan 0.000 0.462 121 S N 1.189 116.879 115.700 -0.018 0.000 2.577 121 S HA 0.505 4.976 4.470 0.002 0.000 0.219 121 S C 0.705 175.244 174.600 -0.103 0.000 0.962 121 S CA 0.087 58.261 58.200 -0.044 0.000 0.921 121 S CB -0.019 63.153 63.200 -0.048 0.000 0.789 121 S HN 0.997 nan 8.310 nan 0.000 0.497 122 A N 2.211 124.915 122.820 -0.194 0.000 2.351 122 A HA 0.532 4.854 4.320 0.002 0.000 0.257 122 A C 0.306 177.749 177.584 -0.234 0.000 1.087 122 A CA -0.356 51.429 52.037 -0.419 0.000 0.798 122 A CB 0.387 18.723 19.000 -1.106 0.000 1.033 122 A HN 0.200 nan 8.150 nan 0.000 0.488 123 K N 1.055 121.329 120.400 -0.210 0.000 2.130 123 K HA 0.332 4.654 4.320 0.002 0.000 0.268 123 K C -0.025 176.630 176.600 0.092 0.000 0.983 123 K CA -0.273 55.994 56.287 -0.032 0.000 0.893 123 K CB 1.275 33.750 32.500 -0.041 0.000 1.066 123 K HN 0.727 nan 8.250 nan 0.000 0.450 124 T N 2.145 116.788 114.554 0.149 0.000 2.891 124 T HA 0.015 4.367 4.350 0.002 0.000 0.296 124 T C -0.113 174.669 174.700 0.135 0.000 1.025 124 T CA 0.888 63.094 62.100 0.176 0.000 1.149 124 T CB 0.060 68.974 68.868 0.076 0.000 1.007 124 T HN 0.377 nan 8.240 nan 0.000 0.528 125 T N 6.606 121.279 114.554 0.198 0.000 3.109 125 T HA 0.382 4.733 4.350 0.002 0.000 0.311 125 T C -2.617 172.211 174.700 0.214 0.000 1.011 125 T CA -0.966 61.234 62.100 0.166 0.000 1.026 125 T CB 1.940 70.907 68.868 0.165 0.000 1.047 125 T HN 0.337 nan 8.240 nan 0.000 0.448 126 P HA 0.238 nan 4.420 nan 0.000 0.269 126 P C -2.769 174.642 177.300 0.186 0.000 1.209 126 P CA -1.168 61.996 63.100 0.106 0.000 0.776 126 P CB 0.085 31.802 31.700 0.028 0.000 0.876 127 P HA 0.203 nan 4.420 nan 0.000 0.285 127 P C -0.643 176.629 177.300 -0.046 0.000 1.269 127 P CA -0.531 62.628 63.100 0.099 0.000 0.844 127 P CB 0.986 32.652 31.700 -0.056 0.000 1.094 128 S N 0.449 116.070 115.700 -0.132 0.000 2.429 128 S HA 0.372 4.843 4.470 0.002 0.000 0.302 128 S C 0.102 174.376 174.600 -0.544 0.000 1.115 128 S CA -0.587 57.414 58.200 -0.332 0.000 1.095 128 S CB 0.294 63.249 63.200 -0.409 0.000 0.987 128 S HN 0.317 nan 8.310 nan 0.000 0.474 129 V N 2.717 122.374 119.914 -0.429 0.000 2.439 129 V HA 0.649 4.770 4.120 0.002 0.000 0.282 129 V C -1.388 174.571 176.094 -0.225 0.000 1.039 129 V CA -0.619 61.490 62.300 -0.319 0.000 0.913 129 V CB 0.194 31.919 31.823 -0.163 0.000 0.983 129 V HN 0.682 nan 8.190 nan 0.000 0.460 130 Y N 5.161 125.457 120.300 -0.006 0.000 2.376 130 Y HA 0.632 5.184 4.550 0.003 0.000 0.340 130 Y C -2.437 173.474 175.900 0.018 0.000 0.965 130 Y CA -3.168 54.939 58.100 0.011 0.000 1.078 130 Y CB 2.516 40.987 38.460 0.019 0.000 1.193 130 Y HN 0.515 nan 8.280 nan 0.000 0.452 131 P HA 0.216 nan 4.420 nan 0.000 0.282 131 P C -0.818 176.559 177.300 0.129 0.000 1.274 131 P CA -0.013 63.174 63.100 0.145 0.000 0.770 131 P CB 0.972 32.753 31.700 0.135 0.000 0.867 132 L N 3.614 124.910 121.223 0.121 0.000 2.270 132 L HA 0.516 4.858 4.340 0.002 0.000 0.286 132 L C 0.799 177.699 176.870 0.050 0.000 1.059 132 L CA -0.564 54.326 54.840 0.083 0.000 0.839 132 L CB 0.746 42.851 42.059 0.076 0.000 1.221 132 L HN 0.368 nan 8.230 nan 0.000 0.431 133 A N 4.991 127.855 122.820 0.072 0.000 2.324 133 A HA 0.804 5.126 4.320 0.002 0.000 0.330 133 A C -2.386 175.257 177.584 0.097 0.000 1.165 133 A CA -1.608 50.490 52.037 0.101 0.000 0.813 133 A CB 0.486 19.613 19.000 0.212 0.000 1.197 133 A HN 0.426 nan 8.150 nan 0.000 0.484 134 P HA 0.187 nan 4.420 nan 0.000 0.262 134 P C 0.838 178.204 177.300 0.111 0.000 1.182 134 P CA 0.665 63.831 63.100 0.110 0.000 0.761 134 P CB 0.476 32.275 31.700 0.164 0.000 0.795 135 G N 1.585 110.426 108.800 0.070 0.000 2.846 135 G HA2 -0.110 3.851 3.960 0.002 0.000 0.257 135 G HA3 -0.110 3.851 3.960 0.002 0.000 0.257 135 G C 1.290 176.223 174.900 0.054 0.000 1.253 135 G CA -0.086 45.047 45.100 0.054 0.000 0.918 135 G HN 0.459 nan 8.290 nan 0.000 0.597 136 S N -0.940 114.783 115.700 0.039 0.000 2.515 136 S HA 0.113 4.585 4.470 0.002 0.000 0.231 136 S C 1.990 176.607 174.600 0.028 0.000 0.987 136 S CA 1.377 59.596 58.200 0.031 0.000 0.936 136 S CB -0.196 63.018 63.200 0.022 0.000 0.766 136 S HN 0.955 nan 8.310 nan 0.000 0.528 137 A N -0.138 122.699 122.820 0.029 0.000 2.508 137 A HA 0.726 5.047 4.320 0.002 0.000 0.250 137 A C 0.741 178.344 177.584 0.032 0.000 1.208 137 A CA 0.281 52.333 52.037 0.026 0.000 0.960 137 A CB -0.098 18.914 19.000 0.020 0.000 1.099 137 A HN 0.480 nan 8.150 nan 0.000 0.542 138 A N 1.263 124.109 122.820 0.043 0.000 2.524 138 A HA 0.441 4.762 4.320 0.002 0.000 0.271 138 A C 0.863 178.480 177.584 0.055 0.000 1.097 138 A CA 0.542 52.611 52.037 0.052 0.000 0.791 138 A CB -0.928 18.116 19.000 0.074 0.000 1.028 138 A HN 1.457 nan 8.150 nan 0.000 0.518 139 A N 3.201 126.047 122.820 0.043 0.000 2.491 139 A HA 0.478 4.799 4.320 0.002 0.000 0.261 139 A C 0.973 178.587 177.584 0.051 0.000 1.101 139 A CA 0.378 52.438 52.037 0.039 0.000 0.772 139 A CB -0.135 18.882 19.000 0.029 0.000 1.043 139 A HN 2.026 nan 8.150 nan 0.000 0.501 140 A N 3.324 126.176 122.820 0.053 0.000 3.056 140 A HA 0.569 4.891 4.320 0.002 0.000 0.274 140 A C 0.879 178.493 177.584 0.049 0.000 1.661 140 A CA 0.320 52.397 52.037 0.067 0.000 1.363 140 A CB -0.967 18.073 19.000 0.067 0.000 1.139 140 A HN 1.582 nan 8.150 nan 0.000 0.598 141 A N 0.698 123.544 122.820 0.043 0.000 2.257 141 A HA 0.636 4.957 4.320 0.002 0.000 0.290 141 A C 1.653 179.256 177.584 0.032 0.000 1.201 141 A CA 0.327 52.383 52.037 0.031 0.000 0.863 141 A CB -0.246 18.768 19.000 0.023 0.000 1.256 141 A HN 0.630 nan 8.150 nan 0.000 0.506 142 S N -0.328 115.385 115.700 0.022 0.000 2.435 142 S HA -0.166 4.305 4.470 0.002 0.000 0.250 142 S C 0.954 175.566 174.600 0.020 0.000 1.065 142 S CA 1.551 59.762 58.200 0.019 0.000 1.243 142 S CB -0.523 62.684 63.200 0.011 0.000 1.158 142 S HN 0.604 nan 8.310 nan 0.000 0.430 143 M N 1.259 120.865 119.600 0.010 0.000 2.277 143 M HA 0.492 4.974 4.480 0.002 0.000 0.350 143 M C -0.407 175.893 176.300 0.001 0.000 1.180 143 M CA -0.256 55.044 55.300 -0.001 0.000 1.103 143 M CB 1.061 33.652 32.600 -0.016 0.000 1.577 143 M HN 0.194 nan 8.290 nan 0.000 0.459 144 V N 3.995 123.902 119.914 -0.012 0.000 2.531 144 V HA 0.633 4.754 4.120 0.002 0.000 0.301 144 V C -0.386 175.639 176.094 -0.115 0.000 1.034 144 V CA -0.376 61.910 62.300 -0.025 0.000 0.865 144 V CB 2.016 33.869 31.823 0.050 0.000 0.995 144 V HN 1.017 nan 8.190 nan 0.000 0.424 145 T N 6.017 120.501 114.554 -0.116 0.000 2.875 145 T HA 0.727 5.078 4.350 0.002 0.000 0.284 145 T C 0.089 174.651 174.700 -0.229 0.000 0.995 145 T CA -0.535 61.468 62.100 -0.161 0.000 1.060 145 T CB 1.703 70.525 68.868 -0.076 0.000 0.967 145 T HN 0.572 nan 8.240 nan 0.000 0.476 146 L N 1.346 122.386 121.223 -0.305 0.000 2.801 146 L HA 0.854 5.196 4.340 0.002 0.000 0.221 146 L C 0.925 177.722 176.870 -0.121 0.000 1.895 146 L CA -0.862 53.792 54.840 -0.311 0.000 2.760 146 L CB 0.089 41.834 42.059 -0.524 0.000 2.629 146 L HN 1.129 nan 8.230 nan 0.000 0.670 147 G N -0.228 108.585 108.800 0.023 0.000 2.617 147 G HA2 0.042 4.004 3.960 0.002 0.000 0.686 147 G HA3 0.042 4.004 3.960 0.002 0.000 0.686 147 G C -1.052 174.074 174.900 0.376 0.000 1.214 147 G CA -0.647 44.710 45.100 0.428 0.000 0.796 147 G HN 0.953 nan 8.290 nan 0.000 0.654 148 c N 0.458 119.259 118.600 0.334 0.000 2.802 148 c HA 0.936 5.507 4.570 0.002 0.000 0.307 148 c C 0.087 174.221 174.090 0.074 0.000 1.222 148 c CA -0.876 55.532 56.329 0.132 0.000 1.580 148 c CB 1.039 43.549 42.510 0.001 0.000 2.119 148 c HN 1.923 nan 8.230 nan 0.000 0.479 149 L N 1.529 122.787 121.223 0.058 0.000 2.341 149 L HA 0.914 5.255 4.340 0.002 0.000 0.278 149 L C -1.026 175.814 176.870 -0.051 0.000 1.005 149 L CA -0.529 54.324 54.840 0.022 0.000 0.818 149 L CB 1.784 43.875 42.059 0.053 0.000 1.259 149 L HN 0.620 nan 8.230 nan 0.000 0.418 150 V N 4.147 124.009 119.914 -0.085 0.000 2.368 150 V HA 0.398 4.520 4.120 0.002 0.000 0.266 150 V C 0.112 176.189 176.094 -0.029 0.000 1.045 150 V CA -0.285 61.919 62.300 -0.161 0.000 0.899 150 V CB 0.889 32.540 31.823 -0.287 0.000 1.006 150 V HN 0.822 nan 8.190 nan 0.000 0.470 151 K N 3.425 123.793 120.400 -0.053 0.000 2.371 151 K HA 0.643 4.964 4.320 0.002 0.000 0.251 151 K C 0.502 177.176 176.600 0.123 0.000 0.934 151 K CA 0.051 56.386 56.287 0.079 0.000 0.798 151 K CB 1.835 34.366 32.500 0.051 0.000 1.204 151 K HN 0.901 nan 8.250 nan 0.000 0.427 152 G N 3.264 112.186 108.800 0.203 0.000 2.291 152 G HA2 -0.266 3.696 3.960 0.002 0.000 0.271 152 G HA3 -0.266 3.696 3.960 0.002 0.000 0.271 152 G C -0.792 174.265 174.900 0.262 0.000 1.099 152 G CA 0.848 46.051 45.100 0.172 0.000 0.919 152 G HN 0.689 nan 8.290 nan 0.000 0.496 153 Y N -2.371 118.009 120.300 0.133 0.000 2.659 153 Y HA 0.901 5.453 4.550 0.002 0.000 0.333 153 Y C -0.463 175.621 175.900 0.307 0.000 1.064 153 Y CA -2.459 55.765 58.100 0.207 0.000 1.141 153 Y CB 1.649 40.212 38.460 0.171 0.000 1.316 153 Y HN 0.613 nan 8.280 nan 0.000 0.509 154 F N 1.889 121.931 119.950 0.153 0.000 2.686 154 F HA 0.494 5.022 4.527 0.002 0.000 0.315 154 F C -3.090 172.881 175.800 0.285 0.000 1.088 154 F CA -1.497 56.486 58.000 -0.029 0.000 1.034 154 F CB 2.004 40.902 39.000 -0.170 0.000 1.280 154 F HN 0.456 nan 8.300 nan 0.000 0.463 155 P HA 0.290 nan 4.420 nan 0.000 0.344 155 P C -0.983 176.225 177.300 -0.153 0.000 1.282 155 P CA -0.140 62.363 63.100 -0.995 0.000 0.769 155 P CB 1.244 32.372 31.700 -0.955 0.000 1.561 156 E N 0.167 120.363 120.200 -0.007 0.000 2.374 156 E HA 0.345 4.696 4.350 0.002 0.000 0.260 156 E C -1.796 174.816 176.600 0.020 0.000 1.101 156 E CA -1.124 55.281 56.400 0.008 0.000 0.907 156 E CB -0.036 29.611 29.700 -0.089 0.000 1.014 156 E HN 0.412 nan 8.360 nan 0.000 0.427 157 P HA 0.396 nan 4.420 nan 0.000 0.293 157 P C -1.224 176.021 177.300 -0.092 0.000 1.303 157 P CA -0.697 62.386 63.100 -0.028 0.000 0.972 157 P CB 1.707 33.393 31.700 -0.024 0.000 1.377 158 V N -2.744 117.080 119.914 -0.150 0.000 2.588 158 V HA 0.760 4.881 4.120 0.002 0.000 0.304 158 V C -0.106 175.900 176.094 -0.146 0.000 1.042 158 V CA -0.651 61.508 62.300 -0.236 0.000 0.877 158 V CB 0.995 32.507 31.823 -0.519 0.000 0.996 158 V HN 0.762 nan 8.190 nan 0.000 0.425 159 T N 1.323 115.811 114.554 -0.110 0.000 2.795 159 T HA 0.780 5.132 4.350 0.002 0.000 0.282 159 T C -0.499 174.130 174.700 -0.118 0.000 0.980 159 T CA -0.627 61.423 62.100 -0.084 0.000 1.012 159 T CB 1.414 70.251 68.868 -0.051 0.000 0.936 159 T HN 0.958 nan 8.240 nan 0.000 0.457 160 V N 4.198 124.045 119.914 -0.112 0.000 2.407 160 V HA 0.671 4.792 4.120 0.002 0.000 0.291 160 V C 0.487 176.484 176.094 -0.161 0.000 1.018 160 V CA -0.744 61.447 62.300 -0.182 0.000 0.842 160 V CB 1.289 32.999 31.823 -0.189 0.000 0.996 160 V HN 1.257 nan 8.190 nan 0.000 0.426 161 T N 0.300 114.727 114.554 -0.211 0.000 2.924 161 T HA 0.721 5.072 4.350 0.002 0.000 0.291 161 T C -1.255 173.313 174.700 -0.220 0.000 1.045 161 T CA -0.685 61.354 62.100 -0.102 0.000 1.015 161 T CB 1.800 70.650 68.868 -0.030 0.000 1.103 161 T HN 0.431 nan 8.240 nan 0.000 0.496 162 W N 1.317 122.608 121.300 -0.015 0.000 2.429 162 W HA 0.528 5.190 4.660 0.002 0.000 0.314 162 W C 0.533 177.046 176.519 -0.009 0.000 1.062 162 W CA -0.442 56.893 57.345 -0.015 0.000 1.211 162 W CB 0.795 30.240 29.460 -0.025 0.000 1.305 162 W HN 0.784 nan 8.180 nan 0.000 0.476 163 N N 2.197 121.032 118.700 0.225 0.000 2.710 163 N HA -0.264 4.477 4.740 0.002 0.000 0.249 163 N C 0.226 175.788 175.510 0.087 0.000 1.059 163 N CA 1.838 54.972 53.050 0.141 0.000 0.720 163 N CB -1.283 37.294 38.487 0.151 0.000 0.983 163 N HN 0.604 nan 8.380 nan 0.000 0.544 164 S N -3.736 111.997 115.700 0.056 0.000 3.361 164 S HA -0.170 4.301 4.470 0.002 0.000 0.288 164 S C 1.252 175.876 174.600 0.040 0.000 1.269 164 S CA 1.714 59.932 58.200 0.032 0.000 0.976 164 S CB -1.522 61.693 63.200 0.026 0.000 1.162 164 S HN 1.444 nan 8.310 nan 0.000 0.643 165 G N 0.161 109.000 108.800 0.066 0.000 2.259 165 G HA2 -0.262 3.700 3.960 0.002 0.000 0.217 165 G HA3 -0.262 3.700 3.960 0.002 0.000 0.217 165 G C 0.493 175.429 174.900 0.059 0.000 1.001 165 G CA 0.434 45.570 45.100 0.060 0.000 0.627 165 G HN 1.809 nan 8.290 nan 0.000 0.501 166 S N -0.228 115.509 115.700 0.060 0.000 3.009 166 S HA 0.553 5.024 4.470 0.002 0.000 0.243 166 S C 0.703 175.334 174.600 0.052 0.000 1.012 166 S CA 0.871 59.100 58.200 0.048 0.000 1.113 166 S CB 0.194 63.421 63.200 0.045 0.000 0.827 166 S HN 0.800 nan 8.310 nan 0.000 0.495 167 L N -0.175 121.087 121.223 0.064 0.000 3.313 167 L HA 0.517 4.859 4.340 0.002 0.000 0.339 167 L C 1.408 178.285 176.870 0.013 0.000 1.309 167 L CA 0.314 55.177 54.840 0.038 0.000 0.867 167 L CB -0.124 41.981 42.059 0.077 0.000 1.316 167 L HN 0.279 nan 8.230 nan 0.000 0.604 168 A N 0.500 123.328 122.820 0.012 0.000 1.859 168 A HA 0.001 4.323 4.320 0.002 0.000 0.218 168 A C 1.488 179.041 177.584 -0.052 0.000 1.209 168 A CA 1.447 53.481 52.037 -0.005 0.000 0.639 168 A CB -0.684 18.312 19.000 -0.005 0.000 0.835 168 A HN 0.507 nan 8.150 nan 0.000 0.450 169 A N -1.742 121.040 122.820 -0.063 0.000 2.520 169 A HA 0.441 4.762 4.320 0.002 0.000 0.245 169 A C 1.604 179.100 177.584 -0.146 0.000 1.072 169 A CA 0.716 52.696 52.037 -0.094 0.000 0.761 169 A CB -0.824 18.132 19.000 -0.072 0.000 1.004 169 A HN 2.357 nan 8.150 nan 0.000 0.499 170 G N 0.876 109.558 108.800 -0.197 0.000 2.157 170 G HA2 -0.135 3.827 3.960 0.002 0.000 0.248 170 G HA3 -0.135 3.827 3.960 0.002 0.000 0.248 170 G C 0.085 174.766 174.900 -0.364 0.000 0.979 170 G CA 0.140 45.078 45.100 -0.270 0.000 0.650 170 G HN 1.435 nan 8.290 nan 0.000 0.529 171 V N 2.059 121.780 119.914 -0.322 0.000 2.427 171 V HA 0.583 4.704 4.120 0.002 0.000 0.286 171 V C -0.167 175.790 176.094 -0.228 0.000 1.034 171 V CA -0.911 61.237 62.300 -0.253 0.000 0.893 171 V CB 1.603 33.374 31.823 -0.087 0.000 0.982 171 V HN 0.322 nan 8.190 nan 0.000 0.452 172 H N 2.426 121.481 119.070 -0.024 0.000 2.792 172 H HA 0.378 4.936 4.556 0.002 0.000 0.298 172 H C -0.333 174.980 175.328 -0.026 0.000 1.042 172 H CA -0.411 55.564 56.048 -0.121 0.000 1.300 172 H CB 1.591 31.218 29.762 -0.225 0.000 1.431 172 H HN 0.535 nan 8.280 nan 0.000 0.496 173 T N 5.623 120.229 114.554 0.087 0.000 2.832 173 T HA 0.258 4.609 4.350 0.002 0.000 0.313 173 T C 0.666 175.414 174.700 0.080 0.000 1.035 173 T CA -0.483 61.722 62.100 0.175 0.000 0.950 173 T CB -0.267 68.680 68.868 0.132 0.000 0.984 173 T HN 0.204 nan 8.240 nan 0.000 0.486 174 F N 3.284 123.270 119.950 0.060 0.000 2.490 174 F HA 0.301 4.830 4.527 0.002 0.000 0.336 174 F C -1.489 174.314 175.800 0.004 0.000 1.178 174 F CA -1.932 56.081 58.000 0.023 0.000 1.301 174 F CB -0.191 38.819 39.000 0.017 0.000 1.175 174 F HN 0.317 nan 8.300 nan 0.000 0.593 175 P HA 0.262 nan 4.420 nan 0.000 0.274 175 P C -1.223 176.110 177.300 0.056 0.000 1.246 175 P CA -0.476 62.660 63.100 0.059 0.000 0.795 175 P CB 0.683 32.400 31.700 0.028 0.000 1.006 176 A N 1.125 123.918 122.820 -0.044 0.000 2.316 176 A HA 0.559 4.881 4.320 0.002 0.000 0.284 176 A C -0.145 177.387 177.584 -0.086 0.000 1.115 176 A CA -0.357 51.636 52.037 -0.075 0.000 0.812 176 A CB 0.152 19.008 19.000 -0.240 0.000 1.064 176 A HN 0.443 nan 8.150 nan 0.000 0.489 177 V N 0.877 120.814 119.914 0.038 0.000 2.628 177 V HA 0.727 4.849 4.120 0.002 0.000 0.306 177 V C -0.635 175.616 176.094 0.262 0.000 1.045 177 V CA -1.054 61.313 62.300 0.111 0.000 0.905 177 V CB 1.424 33.300 31.823 0.090 0.000 0.997 177 V HN 0.878 nan 8.190 nan 0.000 0.436 178 L N 4.127 125.542 121.223 0.320 0.000 2.260 178 L HA 0.588 4.930 4.340 0.002 0.000 0.289 178 L C -0.179 176.751 176.870 0.100 0.000 1.057 178 L CA 0.279 55.273 54.840 0.257 0.000 0.811 178 L CB 0.719 42.908 42.059 0.217 0.000 1.184 178 L HN 1.061 nan 8.230 nan 0.000 0.429 179 Q N 4.690 124.521 119.800 0.052 0.000 2.337 179 Q HA 0.609 4.951 4.340 0.002 0.000 0.270 179 Q C 0.149 176.137 176.000 -0.020 0.000 1.043 179 Q CA -0.233 55.584 55.803 0.023 0.000 0.794 179 Q CB 1.709 30.469 28.738 0.037 0.000 1.281 179 Q HN 0.983 nan 8.270 nan 0.000 0.446 180 A N 3.253 126.055 122.820 -0.030 0.000 2.311 180 A HA -0.084 4.238 4.320 0.002 0.000 0.284 180 A C 0.873 178.392 177.584 -0.109 0.000 1.409 180 A CA 1.225 53.228 52.037 -0.056 0.000 0.764 180 A CB -2.160 16.818 19.000 -0.038 0.000 1.095 180 A HN 2.128 nan 8.150 nan 0.000 0.369 181 A N -2.212 120.515 122.820 -0.154 0.000 2.822 181 A HA -0.063 4.258 4.320 0.002 0.000 0.287 181 A C 0.141 177.529 177.584 -0.327 0.000 1.479 181 A CA 1.586 53.444 52.037 -0.298 0.000 0.779 181 A CB -1.957 16.843 19.000 -0.333 0.000 1.022 181 A HN 1.885 nan 8.150 nan 0.000 0.532 182 L N -1.550 119.559 121.223 -0.190 0.000 2.565 182 L HA 0.431 4.772 4.340 0.002 0.000 0.261 182 L C -0.215 176.606 176.870 -0.082 0.000 0.932 182 L CA -0.759 54.012 54.840 -0.116 0.000 0.878 182 L CB 1.797 43.828 42.059 -0.046 0.000 1.333 182 L HN 0.392 nan 8.230 nan 0.000 0.409 183 Y N 0.977 121.153 120.300 -0.206 0.000 2.307 183 Y HA 0.463 5.014 4.550 0.002 0.000 0.324 183 Y C 0.319 176.115 175.900 -0.173 0.000 1.238 183 Y CA -0.308 57.553 58.100 -0.398 0.000 1.280 183 Y CB 1.960 39.778 38.460 -1.070 0.000 1.248 183 Y HN 0.386 nan 8.280 nan 0.000 0.508 184 T N 4.265 118.962 114.554 0.238 0.000 3.578 184 T HA 0.310 4.661 4.350 0.002 0.000 0.329 184 T C -1.327 173.495 174.700 0.204 0.000 0.913 184 T CA -0.735 61.528 62.100 0.271 0.000 1.029 184 T CB 0.368 69.332 68.868 0.159 0.000 1.045 184 T HN 0.412 nan 8.240 nan 0.000 0.460 185 L N 0.850 122.202 121.223 0.215 0.000 2.271 185 L HA 1.087 5.428 4.340 0.002 0.000 0.265 185 L C -0.146 176.758 176.870 0.057 0.000 1.013 185 L CA -1.131 53.777 54.840 0.114 0.000 0.820 185 L CB 1.262 43.383 42.059 0.103 0.000 1.352 185 L HN 0.561 nan 8.230 nan 0.000 0.443 186 S N -1.047 114.688 115.700 0.059 0.000 2.541 186 S HA 0.839 5.310 4.470 0.002 0.000 0.271 186 S C -0.701 174.027 174.600 0.214 0.000 1.133 186 S CA -0.529 57.689 58.200 0.030 0.000 0.876 186 S CB 1.328 64.437 63.200 -0.151 0.000 1.105 186 S HN 1.007 nan 8.310 nan 0.000 0.470 187 S N 0.542 116.402 115.700 0.265 0.000 2.634 187 S HA 0.889 5.360 4.470 0.002 0.000 0.296 187 S C -1.117 173.786 174.600 0.506 0.000 1.104 187 S CA -0.365 58.115 58.200 0.467 0.000 0.920 187 S CB 1.693 65.142 63.200 0.415 0.000 1.111 187 S HN 1.451 nan 8.310 nan 0.000 0.493 188 S N 1.681 117.681 115.700 0.501 0.000 2.572 188 S HA 0.675 5.147 4.470 0.002 0.000 0.274 188 S C -1.693 172.836 174.600 -0.119 0.000 1.150 188 S CA -0.530 57.809 58.200 0.231 0.000 0.944 188 S CB 1.441 64.823 63.200 0.303 0.000 1.071 188 S HN 0.748 nan 8.310 nan 0.000 0.479 189 V N 3.973 123.543 119.914 -0.573 0.000 2.540 189 V HA 0.777 4.899 4.120 0.002 0.000 0.302 189 V C -0.742 175.031 176.094 -0.535 0.000 1.035 189 V CA -0.084 61.707 62.300 -0.848 0.000 0.873 189 V CB 2.179 32.954 31.823 -1.746 0.000 0.992 189 V HN 1.069 nan 8.190 nan 0.000 0.428 190 T N 6.274 120.601 114.554 -0.378 0.000 2.786 190 T HA 0.686 5.037 4.350 0.002 0.000 0.283 190 T C -0.562 174.009 174.700 -0.217 0.000 0.992 190 T CA -0.383 61.565 62.100 -0.254 0.000 0.954 190 T CB 1.280 70.048 68.868 -0.167 0.000 0.934 190 T HN 0.928 nan 8.240 nan 0.000 0.440 191 V N 1.327 121.133 119.914 -0.179 0.000 3.078 191 V HA 0.790 4.911 4.120 0.002 0.000 0.311 191 V C -3.148 172.917 176.094 -0.047 0.000 1.138 191 V CA -3.469 58.764 62.300 -0.111 0.000 1.007 191 V CB 1.732 33.492 31.823 -0.105 0.000 1.045 191 V HN 0.448 nan 8.190 nan 0.000 0.432 192 P HA 0.188 nan 4.420 nan 0.000 0.268 192 P C 0.984 178.314 177.300 0.050 0.000 1.204 192 P CA 0.339 63.445 63.100 0.011 0.000 0.768 192 P CB 1.072 32.777 31.700 0.008 0.000 0.842 193 S N 2.510 118.245 115.700 0.058 0.000 2.407 193 S HA -0.183 4.289 4.470 0.002 0.000 0.235 193 S C 1.793 176.447 174.600 0.089 0.000 1.036 193 S CA 2.098 60.354 58.200 0.093 0.000 1.013 193 S CB -0.825 62.417 63.200 0.069 0.000 0.820 193 S HN 0.621 nan 8.310 nan 0.000 0.476 194 S N -0.341 115.394 115.700 0.058 0.000 2.474 194 S HA 0.008 4.479 4.470 0.002 0.000 0.235 194 S C 1.826 176.459 174.600 0.056 0.000 0.997 194 S CA 1.206 59.432 58.200 0.043 0.000 0.949 194 S CB -0.456 62.761 63.200 0.028 0.000 0.766 194 S HN 0.442 nan 8.310 nan 0.000 0.517 195 S N -0.528 115.224 115.700 0.088 0.000 2.478 195 S HA 0.237 4.708 4.470 0.002 0.000 0.222 195 S C -0.217 174.505 174.600 0.203 0.000 1.008 195 S CA -0.387 57.881 58.200 0.113 0.000 0.928 195 S CB -0.058 63.198 63.200 0.093 0.000 0.781 195 S HN 0.776 nan 8.310 nan 0.000 0.518 196 W N 0.774 122.070 121.300 -0.006 0.000 3.256 196 W HA 0.466 5.127 4.660 0.002 0.000 0.324 196 W C -2.752 173.768 176.519 0.002 0.000 1.196 196 W CA -1.658 55.688 57.345 0.001 0.000 1.206 196 W CB 1.047 30.506 29.460 -0.002 0.000 1.385 196 W HN -0.140 nan 8.180 nan 0.000 0.522 197 P HA -0.116 nan 4.420 nan 0.000 0.234 197 P C 1.250 178.308 177.300 -0.403 0.000 1.162 197 P CA 1.417 63.838 63.100 -1.133 0.000 0.759 197 P CB 0.299 31.460 31.700 -0.898 0.000 0.813 198 S N -0.288 115.309 115.700 -0.171 0.000 2.492 198 S HA -0.202 4.270 4.470 0.002 0.000 0.234 198 S C 1.449 176.043 174.600 -0.010 0.000 1.050 198 S CA 1.260 59.426 58.200 -0.057 0.000 1.203 198 S CB -0.671 62.530 63.200 0.002 0.000 1.161 198 S HN 0.261 nan 8.310 nan 0.000 0.417 199 E N 0.367 120.602 120.200 0.058 0.000 4.032 199 E HA 0.202 4.553 4.350 0.002 0.000 0.574 199 E C 0.483 177.149 176.600 0.111 0.000 0.258 199 E CA 0.520 56.965 56.400 0.076 0.000 3.629 199 E CB -0.471 29.282 29.700 0.089 0.000 2.366 199 E HN 0.403 nan 8.360 nan 0.000 0.316 200 T N 0.553 115.201 114.554 0.158 0.000 3.548 200 T HA 0.322 4.673 4.350 0.002 0.000 0.329 200 T C -1.575 173.255 174.700 0.218 0.000 0.960 200 T CA -0.470 61.748 62.100 0.197 0.000 1.041 200 T CB 0.351 69.295 68.868 0.127 0.000 1.065 200 T HN 0.023 nan 8.240 nan 0.000 0.459 201 V N 5.728 125.820 119.914 0.298 0.000 2.348 201 V HA 0.468 4.590 4.120 0.002 0.000 0.270 201 V C 0.787 177.051 176.094 0.283 0.000 1.037 201 V CA -0.337 62.105 62.300 0.237 0.000 0.872 201 V CB 1.144 33.013 31.823 0.077 0.000 1.002 201 V HN 0.925 nan 8.190 nan 0.000 0.464 202 T N 4.252 118.969 114.554 0.271 0.000 2.895 202 T HA 0.423 4.774 4.350 0.002 0.000 0.283 202 T C -0.312 174.457 174.700 0.115 0.000 1.014 202 T CA -0.306 61.902 62.100 0.180 0.000 1.037 202 T CB 1.262 70.187 68.868 0.095 0.000 1.006 202 T HN 0.912 nan 8.240 nan 0.000 0.468 203 c N 4.195 122.668 118.600 -0.212 0.000 2.322 203 c HA 0.603 5.174 4.570 0.002 0.000 0.324 203 c C -0.292 173.509 174.090 -0.480 0.000 1.249 203 c CA -1.086 54.757 56.329 -0.811 0.000 1.453 203 c CB -0.538 41.284 42.510 -1.148 0.000 2.145 203 c HN 0.734 nan 8.230 nan 0.000 0.466 204 N N 4.461 122.888 118.700 -0.454 0.000 3.083 204 N HA 0.255 4.996 4.740 0.002 0.000 0.260 204 N C -0.032 175.332 175.510 -0.243 0.000 1.163 204 N CA 0.036 52.928 53.050 -0.263 0.000 1.060 204 N CB 1.174 39.560 38.487 -0.169 0.000 1.345 204 N HN 0.689 nan 8.380 nan 0.000 0.515 205 V N 0.689 120.461 119.914 -0.236 0.000 2.775 205 V HA 0.662 4.784 4.120 0.002 0.000 0.299 205 V C 0.474 176.483 176.094 -0.142 0.000 1.062 205 V CA -0.455 61.720 62.300 -0.208 0.000 1.063 205 V CB 1.205 32.896 31.823 -0.220 0.000 0.994 205 V HN 0.571 nan 8.190 nan 0.000 0.483 206 A N 2.887 125.633 122.820 -0.123 0.000 2.512 206 A HA 0.539 4.860 4.320 0.002 0.000 0.294 206 A C -0.991 176.587 177.584 -0.009 0.000 1.054 206 A CA -0.520 51.483 52.037 -0.058 0.000 0.756 206 A CB 0.860 19.831 19.000 -0.047 0.000 1.293 206 A HN 1.017 nan 8.150 nan 0.000 0.395 207 H N 5.580 124.591 119.070 -0.098 0.000 2.736 207 H HA 0.363 4.920 4.556 0.002 0.000 0.271 207 H C -1.889 173.426 175.328 -0.023 0.000 1.184 207 H CA -2.302 53.707 56.048 -0.065 0.000 1.378 207 H CB 1.701 31.422 29.762 -0.069 0.000 1.428 207 H HN 0.450 nan 8.280 nan 0.000 0.500 208 P HA -0.196 nan 4.420 nan 0.000 0.218 208 P C 1.360 178.636 177.300 -0.040 0.000 1.148 208 P CA 1.418 64.539 63.100 0.034 0.000 0.822 208 P CB 0.311 32.041 31.700 0.050 0.000 0.784 209 A N 1.498 124.294 122.820 -0.041 0.000 1.859 209 A HA -0.194 4.127 4.320 0.002 0.000 0.217 209 A C 2.274 179.692 177.584 -0.277 0.000 1.198 209 A CA 2.890 54.842 52.037 -0.141 0.000 0.629 209 A CB -1.676 17.303 19.000 -0.036 0.000 0.830 209 A HN 0.418 nan 8.150 nan 0.000 0.446 210 S N -0.913 114.436 115.700 -0.585 0.000 2.701 210 S HA 0.268 4.739 4.470 0.002 0.000 0.220 210 S C 0.711 175.202 174.600 -0.181 0.000 0.954 210 S CA 0.839 58.838 58.200 -0.336 0.000 0.936 210 S CB -0.329 62.660 63.200 -0.352 0.000 0.777 210 S HN 1.354 nan 8.310 nan 0.000 0.518 211 S N 0.711 116.323 115.700 -0.147 0.000 3.614 211 S HA -0.162 4.309 4.470 0.002 0.000 0.360 211 S C 0.139 174.705 174.600 -0.057 0.000 1.023 211 S CA 0.919 59.074 58.200 -0.074 0.000 1.114 211 S CB -1.997 61.173 63.200 -0.051 0.000 0.907 211 S HN 0.765 nan 8.310 nan 0.000 0.470 212 T N 1.885 116.403 114.554 -0.059 0.000 2.943 212 T HA 0.678 5.029 4.350 0.002 0.000 0.284 212 T C -0.283 174.404 174.700 -0.022 0.000 1.015 212 T CA -0.590 61.490 62.100 -0.033 0.000 1.042 212 T CB 1.600 70.456 68.868 -0.021 0.000 1.055 212 T HN 0.362 nan 8.240 nan 0.000 0.500 213 K N 1.674 122.057 120.400 -0.028 0.000 2.635 213 K HA 0.482 4.803 4.320 0.002 0.000 0.266 213 K C -1.676 174.900 176.600 -0.040 0.000 1.033 213 K CA -0.507 55.759 56.287 -0.035 0.000 0.919 213 K CB 1.274 33.758 32.500 -0.027 0.000 1.289 213 K HN 0.500 nan 8.250 nan 0.000 0.463 214 V N -0.676 119.203 119.914 -0.059 0.000 2.789 214 V HA 0.598 4.720 4.120 0.002 0.000 0.311 214 V C -0.993 175.056 176.094 -0.075 0.000 1.073 214 V CA -0.875 61.391 62.300 -0.057 0.000 0.921 214 V CB 2.178 33.965 31.823 -0.060 0.000 1.009 214 V HN 0.563 nan 8.190 nan 0.000 0.426 215 D N 2.649 123.016 120.400 -0.055 0.000 2.485 215 D HA 0.298 4.939 4.640 0.002 0.000 0.256 215 D C -0.286 175.988 176.300 -0.044 0.000 1.141 215 D CA -0.373 53.590 54.000 -0.062 0.000 0.942 215 D CB 1.683 42.463 40.800 -0.032 0.000 1.003 215 D HN 0.569 nan 8.370 nan 0.000 0.507 216 K N 1.625 121.983 120.400 -0.070 0.000 2.378 216 K HA 0.058 4.380 4.320 0.002 0.000 0.288 216 K C -0.007 176.599 176.600 0.009 0.000 1.057 216 K CA -0.144 56.129 56.287 -0.025 0.000 0.971 216 K CB 0.352 32.830 32.500 -0.037 0.000 0.975 216 K HN 0.003 nan 8.250 nan 0.000 0.475 217 K N 6.150 126.585 120.400 0.059 0.000 2.284 217 K HA 0.172 4.493 4.320 0.002 0.000 0.287 217 K C -0.264 176.434 176.600 0.163 0.000 1.081 217 K CA -0.628 55.726 56.287 0.111 0.000 0.910 217 K CB 0.396 32.957 32.500 0.102 0.000 1.088 217 K HN 0.535 nan 8.250 nan 0.000 0.478 218 I N 5.452 126.153 120.570 0.218 0.000 2.533 218 I HA 0.017 4.189 4.170 0.002 0.000 0.284 218 I C 0.483 176.856 176.117 0.427 0.000 1.109 218 I CA -0.048 61.409 61.300 0.262 0.000 1.412 218 I CB 0.160 38.269 38.000 0.183 0.000 1.396 218 I HN 0.283 nan 8.210 nan 0.000 0.543 219 V N 6.081 126.230 119.914 0.393 0.000 2.962 219 V HA 0.706 4.827 4.120 0.002 0.000 0.313 219 V C -2.465 173.859 176.094 0.385 0.000 1.099 219 V CA -1.851 60.671 62.300 0.370 0.000 0.971 219 V CB 1.829 33.753 31.823 0.168 0.000 1.028 219 V HN 0.619 nan 8.190 nan 0.000 0.430 220 P HA 0.099 nan 4.420 nan 0.000 0.271 220 P C -0.795 176.572 177.300 0.111 0.000 1.228 220 P CA 0.039 63.168 63.100 0.048 0.000 0.797 220 P CB 0.482 32.023 31.700 -0.265 0.000 0.914 221 R N -0.127 120.431 120.500 0.098 0.000 2.460 221 R HA 0.575 4.917 4.340 0.002 0.000 0.303 221 R C 0.399 176.720 176.300 0.035 0.000 0.968 221 R CA -0.711 55.435 56.100 0.076 0.000 0.889 221 R CB 1.487 31.840 30.300 0.089 0.000 1.123 221 R HN 0.588 nan 8.270 nan 0.000 0.455 222 A N 0.000 122.837 122.820 0.028 0.000 2.254 222 A HA 0.000 4.321 4.320 0.002 0.000 0.244 222 A CA 0.000 52.046 52.037 0.014 0.000 0.836 222 A CB 0.000 19.008 19.000 0.013 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486