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 2htk_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 0.000 176.150 176.094 0.094 0.000 1.182 2 V CA 0.000 62.364 62.300 0.107 0.000 1.235 2 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 3 R N 3.470 124.063 120.500 0.156 0.000 2.621 3 R HA 0.830 5.175 4.340 0.009 0.000 0.292 3 R C -1.715 174.679 176.300 0.156 0.000 0.969 3 R CA -0.928 55.243 56.100 0.118 0.000 0.887 3 R CB 2.118 32.467 30.300 0.081 0.000 1.180 3 R HN 0.911 nan 8.270 nan 0.000 0.450 4 L N 5.345 126.643 121.223 0.126 0.000 2.298 4 L HA 0.436 4.782 4.340 0.009 0.000 0.284 4 L C -0.690 176.233 176.870 0.089 0.000 1.013 4 L CA -0.716 54.193 54.840 0.114 0.000 0.824 4 L CB 1.735 43.856 42.059 0.104 0.000 1.221 4 L HN 0.356 nan 8.230 nan 0.000 0.418 5 L N 5.892 127.153 121.223 0.063 0.000 2.295 5 L HA 0.423 4.768 4.340 0.009 0.000 0.281 5 L C -0.327 176.580 176.870 0.062 0.000 1.018 5 L CA -0.259 54.618 54.840 0.062 0.000 0.841 5 L CB 1.410 43.495 42.059 0.043 0.000 1.218 5 L HN 0.657 nan 8.230 nan 0.000 0.424 6 E N 3.480 123.738 120.200 0.096 0.000 2.191 6 E HA 0.510 4.865 4.350 0.009 0.000 0.278 6 E C -0.931 175.750 176.600 0.135 0.000 0.972 6 E CA -0.485 55.999 56.400 0.140 0.000 0.804 6 E CB 2.084 31.913 29.700 0.215 0.000 1.110 6 E HN 0.516 nan 8.360 nan 0.000 0.394 7 S N 0.641 116.423 115.700 0.136 0.000 2.810 7 S HA 0.774 5.250 4.470 0.009 0.000 0.315 7 S C 0.792 175.448 174.600 0.094 0.000 1.138 7 S CA -0.295 57.963 58.200 0.097 0.000 0.889 7 S CB 1.386 64.628 63.200 0.070 0.000 1.236 7 S HN 1.158 nan 8.310 nan 0.000 0.548 8 G N -0.915 107.917 108.800 0.053 0.000 2.176 8 G HA2 0.029 3.995 3.960 0.009 0.000 0.232 8 G HA3 0.029 3.995 3.960 0.009 0.000 0.232 8 G C 0.550 175.441 174.900 -0.015 0.000 0.986 8 G CA 0.034 45.148 45.100 0.023 0.000 0.643 8 G HN 1.336 nan 8.290 nan 0.000 0.522 9 G N -0.893 107.905 108.800 -0.003 0.000 2.588 9 G HA2 0.837 4.802 3.960 0.009 0.000 0.281 9 G HA3 0.837 4.802 3.960 0.009 0.000 0.281 9 G C 0.760 175.653 174.900 -0.013 0.000 1.236 9 G CA 1.017 46.107 45.100 -0.018 0.000 0.969 9 G HN 1.814 nan 8.290 nan 0.000 0.504 10 G N -1.595 107.200 108.800 -0.008 0.000 2.247 10 G HA2 0.341 4.306 3.960 0.009 0.000 0.229 10 G HA3 0.341 4.306 3.960 0.009 0.000 0.229 10 G C -1.468 173.437 174.900 0.009 0.000 1.345 10 G CA -0.181 44.916 45.100 -0.005 0.000 1.100 10 G HN 1.286 nan 8.290 nan 0.000 0.473 11 L N 1.255 122.491 121.223 0.022 0.000 2.282 11 L HA 0.772 5.118 4.340 0.009 0.000 0.288 11 L C 0.346 177.246 176.870 0.050 0.000 1.033 11 L CA -0.594 54.281 54.840 0.058 0.000 0.807 11 L CB 1.411 43.531 42.059 0.102 0.000 1.209 11 L HN 1.287 nan 8.230 nan 0.000 0.423 12 V N 1.729 121.674 119.914 0.052 0.000 2.962 12 V HA 0.600 4.725 4.120 0.009 0.000 0.313 12 V C -0.542 175.578 176.094 0.043 0.000 1.099 12 V CA -0.944 61.374 62.300 0.031 0.000 0.971 12 V CB 1.668 33.491 31.823 0.000 0.000 1.028 12 V HN 0.781 nan 8.190 nan 0.000 0.430 13 Q N 2.070 121.885 119.800 0.025 0.000 2.261 13 Q HA 0.409 4.754 4.340 0.009 0.000 0.252 13 Q C -2.515 173.490 176.000 0.007 0.000 0.915 13 Q CA -1.721 54.094 55.803 0.020 0.000 0.915 13 Q CB 1.232 29.976 28.738 0.009 0.000 1.204 13 Q HN 0.557 nan 8.270 nan 0.000 0.421 14 P HA -0.083 nan 4.420 nan 0.000 0.261 14 P C 0.502 177.794 177.300 -0.014 0.000 1.183 14 P CA 1.136 64.235 63.100 -0.001 0.000 0.761 14 P CB 0.340 32.040 31.700 0.000 0.000 0.785 15 G N 1.919 110.704 108.800 -0.025 0.000 2.195 15 G HA2 -0.168 3.797 3.960 0.009 0.000 0.246 15 G HA3 -0.168 3.797 3.960 0.009 0.000 0.246 15 G C 0.674 175.551 174.900 -0.039 0.000 0.984 15 G CA -0.088 44.992 45.100 -0.034 0.000 0.633 15 G HN 0.858 nan 8.290 nan 0.000 0.525 16 G N -0.220 108.559 108.800 -0.035 0.000 2.504 16 G HA2 0.759 4.724 3.960 0.009 0.000 0.257 16 G HA3 0.759 4.724 3.960 0.009 0.000 0.257 16 G C 0.330 175.197 174.900 -0.056 0.000 1.451 16 G CA 0.998 46.075 45.100 -0.039 0.000 1.059 16 G HN 1.911 nan 8.290 nan 0.000 0.550 17 S N -1.600 114.065 115.700 -0.058 0.000 2.547 17 S HA 0.650 5.125 4.470 0.009 0.000 0.270 17 S C -0.973 173.582 174.600 -0.076 0.000 1.150 17 S CA -0.669 57.484 58.200 -0.077 0.000 0.850 17 S CB 1.347 64.497 63.200 -0.083 0.000 1.118 17 S HN 1.496 nan 8.310 nan 0.000 0.461 18 L N -0.993 120.171 121.223 -0.098 0.000 2.465 18 L HA 0.777 5.122 4.340 0.009 0.000 0.257 18 L C -1.152 175.645 176.870 -0.123 0.000 0.988 18 L CA -1.016 53.764 54.840 -0.100 0.000 0.827 18 L CB 2.164 44.161 42.059 -0.103 0.000 1.397 18 L HN 0.831 nan 8.230 nan 0.000 0.410 19 K N 2.819 123.162 120.400 -0.094 0.000 2.414 19 K HA 0.561 4.886 4.320 0.009 0.000 0.251 19 K C -1.223 175.352 176.600 -0.042 0.000 1.037 19 K CA -0.527 55.716 56.287 -0.074 0.000 0.980 19 K CB 0.842 33.311 32.500 -0.050 0.000 1.280 19 K HN 0.691 nan 8.250 nan 0.000 0.451 20 L N 2.695 123.835 121.223 -0.139 0.000 2.410 20 L HA 0.184 4.530 4.340 0.009 0.000 0.273 20 L C -0.002 176.943 176.870 0.126 0.000 1.152 20 L CA 0.001 54.773 54.840 -0.115 0.000 0.855 20 L CB 1.362 43.157 42.059 -0.440 0.000 1.129 20 L HN 0.578 nan 8.230 nan 0.000 0.463 21 S N 1.304 117.153 115.700 0.250 0.000 2.607 21 S HA 0.537 5.012 4.470 0.009 0.000 0.303 21 S C -0.934 173.826 174.600 0.266 0.000 1.086 21 S CA -0.647 57.718 58.200 0.276 0.000 0.995 21 S CB 2.054 65.401 63.200 0.244 0.000 1.084 21 S HN 0.720 nan 8.310 nan 0.000 0.507 22 c N 2.764 121.406 118.600 0.071 0.000 2.789 22 c HA 0.753 5.328 4.570 0.009 0.000 0.324 22 c C 0.019 174.037 174.090 -0.121 0.000 1.042 22 c CA -0.481 55.846 56.329 -0.003 0.000 1.396 22 c CB -1.312 41.124 42.510 -0.124 0.000 1.870 22 c HN 0.979 nan 8.230 nan 0.000 0.470 23 A N 4.232 127.001 122.820 -0.086 0.000 2.331 23 A HA 0.849 5.174 4.320 0.009 0.000 0.283 23 A C 0.235 177.763 177.584 -0.095 0.000 1.142 23 A CA 0.249 52.206 52.037 -0.133 0.000 0.812 23 A CB 0.720 19.670 19.000 -0.084 0.000 1.074 23 A HN 1.881 nan 8.150 nan 0.000 0.497 24 A N 1.772 124.492 122.820 -0.166 0.000 2.350 24 A HA 0.840 5.166 4.320 0.009 0.000 0.324 24 A C -0.100 177.397 177.584 -0.144 0.000 1.118 24 A CA 0.039 52.016 52.037 -0.100 0.000 0.783 24 A CB 1.126 20.062 19.000 -0.107 0.000 1.236 24 A HN 2.111 nan 8.150 nan 0.000 0.457 25 S N 0.259 115.933 115.700 -0.044 0.000 2.603 25 S HA 0.703 5.178 4.470 0.009 0.000 0.274 25 S C 0.144 174.795 174.600 0.085 0.000 1.168 25 S CA 0.172 58.350 58.200 -0.036 0.000 0.963 25 S CB 1.069 64.261 63.200 -0.013 0.000 1.078 25 S HN 2.609 nan 8.310 nan 0.000 0.477 26 G N 1.181 110.028 108.800 0.077 0.000 2.367 26 G HA2 0.080 4.046 3.960 0.009 0.000 0.181 26 G HA3 0.080 4.046 3.960 0.009 0.000 0.181 26 G C -0.367 174.710 174.900 0.295 0.000 1.000 26 G CA 0.160 45.371 45.100 0.185 0.000 0.693 26 G HN 1.850 nan 8.290 nan 0.000 0.480 27 F N -0.373 119.597 119.950 0.033 0.000 2.686 27 F HA 0.762 5.294 4.527 0.008 0.000 0.311 27 F C -0.988 174.890 175.800 0.130 0.000 1.128 27 F CA -2.079 55.961 58.000 0.067 0.000 0.946 27 F CB 0.752 39.756 39.000 0.006 0.000 1.336 27 F HN -0.086 nan 8.300 nan 0.000 0.457 28 D N 1.529 122.075 120.400 0.244 0.000 2.349 28 D HA -0.029 4.616 4.640 0.009 0.000 0.266 28 D C 0.601 177.028 176.300 0.212 0.000 1.293 28 D CA 0.404 54.506 54.000 0.170 0.000 0.926 28 D CB 0.136 41.062 40.800 0.210 0.000 1.090 28 D HN 0.664 nan 8.370 nan 0.000 0.502 29 Y N 3.297 123.496 120.300 -0.168 0.000 2.274 29 Y HA -0.125 4.429 4.550 0.008 0.000 0.290 29 Y C 1.033 177.010 175.900 0.128 0.000 1.145 29 Y CA 0.775 58.781 58.100 -0.156 0.000 1.203 29 Y CB 0.121 38.426 38.460 -0.259 0.000 0.984 29 Y HN 0.225 nan 8.280 nan 0.000 0.533 30 S N 0.446 116.226 115.700 0.134 0.000 2.617 30 S HA 0.112 4.587 4.470 0.009 0.000 0.255 30 S C 0.689 175.355 174.600 0.109 0.000 1.318 30 S CA 0.027 58.269 58.200 0.070 0.000 0.978 30 S CB 0.609 63.853 63.200 0.074 0.000 0.961 30 S HN 0.429 nan 8.310 nan 0.000 0.582 31 R N -1.845 118.682 120.500 0.044 0.000 4.037 31 R HA -0.212 4.133 4.340 0.009 0.000 0.418 31 R C -0.786 175.538 176.300 0.041 0.000 0.701 31 R CA 1.718 57.828 56.100 0.017 0.000 1.660 31 R CB -1.729 28.544 30.300 -0.045 0.000 2.238 31 R HN 0.688 nan 8.270 nan 0.000 0.429 32 Y N -0.274 120.120 120.300 0.158 0.000 2.328 32 Y HA 0.272 4.827 4.550 0.008 0.000 0.337 32 Y C 0.511 176.494 175.900 0.137 0.000 1.008 32 Y CA -1.044 57.204 58.100 0.247 0.000 1.129 32 Y CB 0.792 39.398 38.460 0.244 0.000 1.185 32 Y HN -0.074 nan 8.280 nan 0.000 0.476 33 W N 4.886 126.319 121.300 0.222 0.000 2.216 33 W HA 0.325 4.990 4.660 0.009 0.000 0.326 33 W C -0.473 176.079 176.519 0.055 0.000 1.319 33 W CA -0.472 56.904 57.345 0.052 0.000 1.213 33 W CB 0.364 29.769 29.460 -0.092 0.000 1.171 33 W HN 0.187 nan 8.180 nan 0.000 0.557 34 M N 2.680 122.374 119.600 0.157 0.000 2.456 34 M HA 0.421 4.906 4.480 0.009 0.000 0.324 34 M C -0.335 176.026 176.300 0.102 0.000 1.124 34 M CA -0.831 54.513 55.300 0.073 0.000 0.959 34 M CB 1.769 34.354 32.600 -0.024 0.000 1.692 34 M HN 0.339 nan 8.290 nan 0.000 0.444 35 S N 1.053 116.775 115.700 0.037 0.000 2.569 35 S HA 0.758 5.233 4.470 0.009 0.000 0.280 35 S C -2.272 172.269 174.600 -0.100 0.000 1.111 35 S CA -0.531 57.756 58.200 0.144 0.000 0.887 35 S CB 1.197 64.690 63.200 0.487 0.000 1.095 35 S HN 0.599 nan 8.310 nan 0.000 0.476 36 W N 2.231 123.555 121.300 0.040 0.000 2.475 36 W HA 0.665 5.330 4.660 0.008 0.000 0.317 36 W C -0.988 175.479 176.519 -0.086 0.000 1.046 36 W CA -0.532 56.810 57.345 -0.005 0.000 1.215 36 W CB 1.714 31.164 29.460 -0.016 0.000 1.335 36 W HN 0.365 nan 8.180 nan 0.000 0.471 37 V N 4.776 124.810 119.914 0.200 0.000 2.531 37 V HA 0.521 4.647 4.120 0.009 0.000 0.301 37 V C -0.111 176.103 176.094 0.201 0.000 1.034 37 V CA -1.240 61.129 62.300 0.115 0.000 0.865 37 V CB 1.525 33.300 31.823 -0.081 0.000 0.995 37 V HN 0.572 nan 8.190 nan 0.000 0.424 38 R N 3.735 124.224 120.500 -0.019 0.000 2.668 38 R HA 0.760 5.106 4.340 0.009 0.000 0.279 38 R C -0.754 175.505 176.300 -0.069 0.000 0.976 38 R CA -0.779 55.157 56.100 -0.274 0.000 0.978 38 R CB 2.009 31.787 30.300 -0.869 0.000 1.133 38 R HN 0.657 nan 8.270 nan 0.000 0.484 39 Q N 2.209 121.963 119.800 -0.078 0.000 2.320 39 Q HA 0.399 4.745 4.340 0.009 0.000 0.268 39 Q C -1.203 174.780 176.000 -0.028 0.000 1.023 39 Q CA -0.658 55.160 55.803 0.025 0.000 0.744 39 Q CB 2.025 30.860 28.738 0.161 0.000 1.246 39 Q HN 0.860 nan 8.270 nan 0.000 0.462 40 A N 5.133 127.946 122.820 -0.011 0.000 2.498 40 A HA 0.364 4.689 4.320 0.009 0.000 0.239 40 A C -2.254 175.345 177.584 0.025 0.000 1.068 40 A CA -0.940 51.101 52.037 0.007 0.000 0.766 40 A CB -0.204 18.811 19.000 0.025 0.000 1.003 40 A HN 0.556 nan 8.150 nan 0.000 0.497 41 P HA 0.145 nan 4.420 nan 0.000 0.258 41 P C 0.944 178.269 177.300 0.041 0.000 1.172 41 P CA 2.008 65.131 63.100 0.038 0.000 0.762 41 P CB 0.278 32.009 31.700 0.050 0.000 0.764 42 G N 1.994 110.817 108.800 0.038 0.000 2.283 42 G HA2 -0.289 3.677 3.960 0.009 0.000 0.280 42 G HA3 -0.289 3.677 3.960 0.009 0.000 0.280 42 G C 0.125 175.045 174.900 0.034 0.000 1.029 42 G CA 0.291 45.412 45.100 0.036 0.000 0.840 42 G HN 0.549 nan 8.290 nan 0.000 0.505 43 K N -1.310 119.111 120.400 0.035 0.000 2.263 43 K HA 0.657 4.982 4.320 0.009 0.000 0.249 43 K C 0.981 177.603 176.600 0.037 0.000 1.076 43 K CA -0.497 55.811 56.287 0.036 0.000 0.884 43 K CB 1.254 33.777 32.500 0.038 0.000 1.394 43 K HN 0.256 nan 8.250 nan 0.000 0.476 44 G N 0.465 109.290 108.800 0.041 0.000 2.616 44 G HA2 0.362 4.327 3.960 0.009 0.000 0.268 44 G HA3 0.362 4.327 3.960 0.009 0.000 0.268 44 G C -0.550 174.386 174.900 0.060 0.000 1.213 44 G CA -0.582 44.545 45.100 0.045 0.000 0.926 44 G HN 0.307 nan 8.290 nan 0.000 0.523 45 L N 0.613 121.878 121.223 0.071 0.000 2.326 45 L HA 0.388 4.733 4.340 0.009 0.000 0.278 45 L C 0.265 177.205 176.870 0.116 0.000 1.092 45 L CA -0.259 54.645 54.840 0.106 0.000 0.810 45 L CB 1.112 43.241 42.059 0.117 0.000 1.153 45 L HN 0.229 nan 8.230 nan 0.000 0.439 46 K N 2.672 123.142 120.400 0.117 0.000 2.443 46 K HA 0.196 4.521 4.320 0.009 0.000 0.252 46 K C -1.388 175.310 176.600 0.163 0.000 0.933 46 K CA -0.631 55.738 56.287 0.136 0.000 0.792 46 K CB 2.292 34.847 32.500 0.091 0.000 1.185 46 K HN 0.464 nan 8.250 nan 0.000 0.425 47 W N 5.775 127.098 121.300 0.038 0.000 2.345 47 W HA 0.122 4.786 4.660 0.007 0.000 0.308 47 W C 0.509 177.047 176.519 0.032 0.000 1.273 47 W CA -0.449 56.930 57.345 0.057 0.000 1.243 47 W CB 0.365 29.919 29.460 0.157 0.000 1.260 47 W HN 0.538 nan 8.180 nan 0.000 0.509 48 I N 4.675 124.936 120.570 -0.516 0.000 2.185 48 I HA 0.230 4.405 4.170 0.009 0.000 0.235 48 I C 1.377 176.807 176.117 -1.145 0.000 1.069 48 I CA 1.493 62.343 61.300 -0.750 0.000 1.354 48 I CB -1.528 36.135 38.000 -0.561 0.000 1.093 48 I HN 0.553 nan 8.210 nan 0.000 0.411 49 G N 0.292 108.344 108.800 -1.248 0.000 2.548 49 G HA2 0.518 4.483 3.960 0.009 0.000 0.301 49 G HA3 0.518 4.483 3.960 0.009 0.000 0.301 49 G C -1.610 173.098 174.900 -0.320 0.000 1.349 49 G CA -0.382 44.058 45.100 -1.101 0.000 0.792 49 G HN 0.320 nan 8.290 nan 0.000 0.481 50 E N -1.481 118.756 120.200 0.061 0.000 2.390 50 E HA 0.723 5.078 4.350 0.009 0.000 0.277 50 E C -1.868 174.820 176.600 0.146 0.000 0.939 50 E CA -0.973 55.611 56.400 0.307 0.000 0.769 50 E CB 2.855 32.903 29.700 0.579 0.000 1.251 50 E HN 0.643 nan 8.360 nan 0.000 0.450 51 I N 2.486 123.128 120.570 0.120 0.000 2.656 51 I HA 0.302 4.477 4.170 0.009 0.000 0.292 51 I C -1.318 174.579 176.117 -0.367 0.000 1.144 51 I CA -0.883 60.367 61.300 -0.085 0.000 1.038 51 I CB 1.809 39.798 38.000 -0.019 0.000 1.244 51 I HN 0.751 nan 8.210 nan 0.000 0.420 52 N N 7.096 125.279 118.700 -0.861 0.000 2.445 52 N HA 0.398 5.144 4.740 0.009 0.000 0.264 52 N C -2.427 172.669 175.510 -0.690 0.000 1.227 52 N CA -1.822 50.347 53.050 -1.468 0.000 0.963 52 N CB 0.112 37.407 38.487 -1.987 0.000 1.188 52 N HN 0.254 nan 8.380 nan 0.000 0.491 53 P HA -0.162 nan 4.420 nan 0.000 0.216 53 P C 1.107 178.305 177.300 -0.170 0.000 1.150 53 P CA 1.632 64.569 63.100 -0.272 0.000 0.843 53 P CB 0.073 31.665 31.700 -0.181 0.000 0.787 54 V N -5.704 114.094 119.914 -0.193 0.000 3.633 54 V HA 0.227 4.352 4.120 0.009 0.000 0.283 54 V C 0.713 176.744 176.094 -0.104 0.000 1.305 54 V CA 0.399 62.633 62.300 -0.110 0.000 1.153 54 V CB -1.178 30.595 31.823 -0.084 0.000 0.950 54 V HN 0.077 nan 8.190 nan 0.000 0.432 55 S N 0.599 116.208 115.700 -0.152 0.000 3.270 55 S HA -0.253 4.223 4.470 0.009 0.000 0.293 55 S C 1.426 175.967 174.600 -0.098 0.000 1.278 55 S CA 1.383 59.518 58.200 -0.108 0.000 1.038 55 S CB -2.168 61.017 63.200 -0.025 0.000 1.218 55 S HN 1.300 nan 8.310 nan 0.000 0.659 56 S N -0.617 115.008 115.700 -0.125 0.000 2.562 56 S HA 0.230 4.706 4.470 0.009 0.000 0.221 56 S C 0.515 175.068 174.600 -0.078 0.000 0.975 56 S CA 0.494 58.646 58.200 -0.080 0.000 0.918 56 S CB 0.133 63.294 63.200 -0.066 0.000 0.772 56 S HN 0.493 nan 8.310 nan 0.000 0.531 57 T N 2.259 116.727 114.554 -0.143 0.000 2.937 57 T HA 0.640 4.995 4.350 0.009 0.000 0.297 57 T C -0.918 173.712 174.700 -0.118 0.000 0.991 57 T CA -0.456 61.590 62.100 -0.091 0.000 0.990 57 T CB 1.308 70.164 68.868 -0.020 0.000 0.991 57 T HN 0.248 nan 8.240 nan 0.000 0.440 58 I N 3.683 124.206 120.570 -0.078 0.000 2.497 58 I HA 0.400 4.575 4.170 0.009 0.000 0.284 58 I C -0.785 175.176 176.117 -0.260 0.000 1.060 58 I CA -0.862 60.334 61.300 -0.172 0.000 1.071 58 I CB 1.566 39.463 38.000 -0.171 0.000 1.216 58 I HN 0.413 nan 8.210 nan 0.000 0.442 59 N N 5.777 124.345 118.700 -0.221 0.000 2.321 59 N HA 0.530 5.276 4.740 0.009 0.000 0.299 59 N C -1.336 174.024 175.510 -0.250 0.000 1.048 59 N CA -0.540 52.455 53.050 -0.092 0.000 0.836 59 N CB 2.176 40.792 38.487 0.215 0.000 1.269 59 N HN 0.374 nan 8.380 nan 0.000 0.486 60 Y N -0.675 119.702 120.300 0.128 0.000 2.587 60 Y HA 0.332 4.884 4.550 0.004 0.000 0.337 60 Y C 1.296 177.242 175.900 0.076 0.000 1.065 60 Y CA -0.890 57.155 58.100 -0.091 0.000 1.126 60 Y CB 1.182 39.663 38.460 0.035 0.000 1.279 60 Y HN 0.275 nan 8.280 nan 0.000 0.489 61 T N 2.303 116.921 114.554 0.105 0.000 2.900 61 T HA 0.133 4.488 4.350 0.009 0.000 0.307 61 T C -2.443 172.438 174.700 0.302 0.000 1.065 61 T CA -1.277 61.030 62.100 0.345 0.000 1.105 61 T CB 0.102 69.123 68.868 0.254 0.000 0.979 61 T HN 0.293 nan 8.240 nan 0.000 0.544 62 P HA 0.144 nan 4.420 nan 0.000 0.237 62 P C -0.868 176.543 177.300 0.185 0.000 1.149 62 P CA 0.503 63.724 63.100 0.201 0.000 1.254 62 P CB -0.146 31.654 31.700 0.167 0.000 1.382 63 S N 1.529 117.340 115.700 0.185 0.000 2.656 63 S HA 0.517 4.993 4.470 0.009 0.000 0.273 63 S C -0.524 174.121 174.600 0.074 0.000 1.168 63 S CA -0.817 57.477 58.200 0.157 0.000 0.817 63 S CB 0.534 63.912 63.200 0.297 0.000 1.146 63 S HN 0.112 nan 8.310 nan 0.000 0.475 64 L N 2.605 123.822 121.223 -0.009 0.000 2.483 64 L HA 0.224 4.569 4.340 0.009 0.000 0.277 64 L C 1.668 178.486 176.870 -0.086 0.000 1.248 64 L CA -0.140 54.666 54.840 -0.056 0.000 0.825 64 L CB 0.134 42.134 42.059 -0.098 0.000 1.096 64 L HN 0.780 nan 8.230 nan 0.000 0.512 65 K N 0.418 120.776 120.400 -0.069 0.000 1.988 65 K HA -0.185 4.141 4.320 0.009 0.000 0.221 65 K C 0.602 177.136 176.600 -0.109 0.000 1.053 65 K CA 1.987 58.239 56.287 -0.059 0.000 0.959 65 K CB -0.061 32.415 32.500 -0.040 0.000 0.728 65 K HN 0.578 nan 8.250 nan 0.000 0.447 66 D N -0.474 119.840 120.400 -0.144 0.000 2.559 66 D HA 0.040 4.685 4.640 0.009 0.000 0.234 66 D C 0.845 176.977 176.300 -0.280 0.000 1.226 66 D CA 0.109 54.000 54.000 -0.182 0.000 0.830 66 D CB 0.627 41.355 40.800 -0.120 0.000 1.028 66 D HN -0.026 nan 8.370 nan 0.000 0.492 67 K N -0.141 120.028 120.400 -0.385 0.000 2.063 67 K HA -0.045 4.280 4.320 0.009 0.000 0.208 67 K C -0.181 175.881 176.600 -0.897 0.000 1.048 67 K CA 1.068 56.963 56.287 -0.654 0.000 0.928 67 K CB 0.017 32.041 32.500 -0.794 0.000 0.713 67 K HN 0.024 nan 8.250 nan 0.000 0.442 68 F N -0.261 119.457 119.950 -0.386 0.000 2.529 68 F HA 0.446 4.978 4.527 0.007 0.000 0.320 68 F C -0.513 174.944 175.800 -0.571 0.000 1.118 68 F CA -1.099 56.630 58.000 -0.453 0.000 0.915 68 F CB 1.632 40.359 39.000 -0.456 0.000 1.161 68 F HN -0.321 nan 8.300 nan 0.000 0.445 69 I N 4.884 125.420 120.570 -0.057 0.000 2.537 69 I HA 0.317 4.492 4.170 0.009 0.000 0.276 69 I C -0.774 175.466 176.117 0.205 0.000 1.063 69 I CA -0.105 61.231 61.300 0.060 0.000 1.144 69 I CB 0.792 38.797 38.000 0.007 0.000 1.252 69 I HN 0.465 nan 8.210 nan 0.000 0.480 70 I N 5.078 125.912 120.570 0.440 0.000 2.352 70 I HA 0.316 4.491 4.170 0.009 0.000 0.290 70 I C 0.499 176.791 176.117 0.291 0.000 1.036 70 I CA 0.222 61.742 61.300 0.367 0.000 1.336 70 I CB 0.933 39.175 38.000 0.403 0.000 1.407 70 I HN 0.587 nan 8.210 nan 0.000 0.497 71 S N 6.545 122.427 115.700 0.302 0.000 2.697 71 S HA 0.913 5.388 4.470 0.009 0.000 0.289 71 S C -0.675 174.129 174.600 0.340 0.000 1.149 71 S CA -1.073 57.286 58.200 0.266 0.000 0.850 71 S CB 2.486 65.818 63.200 0.221 0.000 1.151 71 S HN 0.744 nan 8.310 nan 0.000 0.491 72 R N -0.474 120.198 120.500 0.287 0.000 2.668 72 R HA 0.733 5.078 4.340 0.009 0.000 0.272 72 R C -2.371 174.083 176.300 0.256 0.000 1.019 72 R CA -0.677 55.595 56.100 0.286 0.000 0.894 72 R CB 1.265 31.729 30.300 0.273 0.000 1.228 72 R HN 0.565 nan 8.270 nan 0.000 0.460 73 D N 0.900 121.434 120.400 0.222 0.000 2.462 73 D HA 0.294 4.939 4.640 0.009 0.000 0.245 73 D C -0.354 175.981 176.300 0.058 0.000 1.122 73 D CA -0.661 53.434 54.000 0.158 0.000 0.864 73 D CB 1.251 42.176 40.800 0.208 0.000 1.098 73 D HN 0.569 nan 8.370 nan 0.000 0.541 74 N N 2.445 121.215 118.700 0.117 0.000 2.381 74 N HA -0.058 4.687 4.740 0.009 0.000 0.182 74 N C 1.498 177.022 175.510 0.024 0.000 1.025 74 N CA 0.868 54.000 53.050 0.138 0.000 0.888 74 N CB 0.050 38.646 38.487 0.181 0.000 0.965 74 N HN 0.529 nan 8.380 nan 0.000 0.438 75 A N 0.593 123.421 122.820 0.013 0.000 2.014 75 A HA -0.014 4.312 4.320 0.009 0.000 0.218 75 A C 1.930 179.491 177.584 -0.039 0.000 1.163 75 A CA 1.102 53.137 52.037 -0.004 0.000 0.652 75 A CB -0.030 18.977 19.000 0.012 0.000 0.808 75 A HN 0.164 nan 8.150 nan 0.000 0.449 76 K N -0.786 119.575 120.400 -0.064 0.000 2.353 76 K HA 0.118 4.443 4.320 0.009 0.000 0.195 76 K C -0.782 175.681 176.600 -0.229 0.000 1.031 76 K CA 0.372 56.601 56.287 -0.096 0.000 1.079 76 K CB 0.329 32.811 32.500 -0.029 0.000 0.857 76 K HN 0.332 nan 8.250 nan 0.000 0.535 77 D N 1.243 121.424 120.400 -0.365 0.000 2.705 77 D HA -0.135 4.511 4.640 0.009 0.000 0.240 77 D C -1.114 174.568 176.300 -1.030 0.000 1.137 77 D CA 1.120 54.635 54.000 -0.808 0.000 0.677 77 D CB -1.190 39.308 40.800 -0.504 0.000 1.049 77 D HN 0.080 nan 8.370 nan 0.000 0.427 78 T N 0.033 114.061 114.554 -0.877 0.000 2.912 78 T HA 0.621 4.976 4.350 0.009 0.000 0.299 78 T C -0.735 173.620 174.700 -0.575 0.000 1.052 78 T CA -0.769 60.938 62.100 -0.656 0.000 0.996 78 T CB 2.078 70.647 68.868 -0.498 0.000 1.070 78 T HN 0.139 nan 8.240 nan 0.000 0.465 79 L N 3.280 124.260 121.223 -0.404 0.000 2.313 79 L HA 0.665 5.011 4.340 0.009 0.000 0.283 79 L C -1.699 175.131 176.870 -0.066 0.000 1.013 79 L CA -0.508 54.273 54.840 -0.098 0.000 0.816 79 L CB 0.551 42.665 42.059 0.091 0.000 1.236 79 L HN 0.649 nan 8.230 nan 0.000 0.419 80 Y N 5.014 125.554 120.300 0.400 0.000 2.496 80 Y HA 0.729 5.284 4.550 0.008 0.000 0.331 80 Y C -0.589 175.457 175.900 0.244 0.000 1.140 80 Y CA -0.878 57.407 58.100 0.308 0.000 1.166 80 Y CB 1.942 40.488 38.460 0.143 0.000 1.249 80 Y HN 0.568 nan 8.280 nan 0.000 0.479 81 L N 2.126 123.375 121.223 0.043 0.000 2.516 81 L HA 0.466 4.811 4.340 0.009 0.000 0.267 81 L C -1.614 175.118 176.870 -0.231 0.000 0.957 81 L CA -0.591 54.053 54.840 -0.327 0.000 0.860 81 L CB 2.099 43.381 42.059 -1.295 0.000 1.265 81 L HN 0.669 nan 8.230 nan 0.000 0.403 82 Q N 5.106 124.839 119.800 -0.112 0.000 2.307 82 Q HA 0.659 5.005 4.340 0.009 0.000 0.262 82 Q C -1.156 174.776 176.000 -0.113 0.000 0.961 82 Q CA -0.398 55.338 55.803 -0.111 0.000 0.882 82 Q CB 2.399 31.092 28.738 -0.074 0.000 1.264 82 Q HN 0.643 nan 8.270 nan 0.000 0.446 83 I N 1.554 122.035 120.570 -0.149 0.000 2.354 83 I HA 0.323 4.499 4.170 0.009 0.000 0.292 83 I C -0.224 175.784 176.117 -0.182 0.000 0.989 83 I CA -0.316 60.879 61.300 -0.175 0.000 1.188 83 I CB 1.781 39.698 38.000 -0.138 0.000 1.342 83 I HN 0.459 nan 8.210 nan 0.000 0.457 84 S N 5.137 120.701 115.700 -0.227 0.000 2.638 84 S HA 0.403 4.878 4.470 0.009 0.000 0.298 84 S C -0.431 174.066 174.600 -0.172 0.000 1.111 84 S CA -0.865 57.231 58.200 -0.175 0.000 1.027 84 S CB 1.291 64.391 63.200 -0.166 0.000 1.064 84 S HN 0.518 nan 8.310 nan 0.000 0.525 85 K N 0.362 120.689 120.400 -0.121 0.000 3.730 85 K HA -0.123 4.202 4.320 0.009 0.000 0.276 85 K C -0.657 175.886 176.600 -0.095 0.000 0.904 85 K CA 0.157 56.386 56.287 -0.098 0.000 0.741 85 K CB -2.709 29.733 32.500 -0.096 0.000 1.542 85 K HN 0.442 nan 8.250 nan 0.000 0.446 86 V N 2.062 121.929 119.914 -0.078 0.000 2.521 86 V HA 0.129 4.254 4.120 0.009 0.000 0.286 86 V C 1.442 177.521 176.094 -0.025 0.000 1.034 86 V CA -0.021 62.246 62.300 -0.054 0.000 1.045 86 V CB 0.378 32.177 31.823 -0.041 0.000 0.974 86 V HN 0.563 nan 8.190 nan 0.000 0.480 87 R N 2.977 123.471 120.500 -0.009 0.000 3.006 87 R HA 0.542 4.888 4.340 0.009 0.000 0.235 87 R C 1.350 177.671 176.300 0.035 0.000 1.362 87 R CA -0.079 56.026 56.100 0.007 0.000 1.067 87 R CB 0.859 31.159 30.300 -0.001 0.000 1.396 87 R HN 0.518 nan 8.270 nan 0.000 0.504 88 S N -0.555 115.168 115.700 0.038 0.000 2.469 88 S HA -0.125 4.350 4.470 0.009 0.000 0.238 88 S C 1.046 175.685 174.600 0.065 0.000 0.998 88 S CA 1.213 59.445 58.200 0.054 0.000 0.957 88 S CB -0.192 63.036 63.200 0.046 0.000 0.764 88 S HN 0.662 nan 8.310 nan 0.000 0.514 89 E N 1.931 122.168 120.200 0.062 0.000 2.106 89 E HA -0.057 4.298 4.350 0.009 0.000 0.192 89 E C 1.389 178.051 176.600 0.104 0.000 0.984 89 E CA 1.376 57.821 56.400 0.074 0.000 0.806 89 E CB -0.300 29.442 29.700 0.070 0.000 0.750 89 E HN 0.626 nan 8.360 nan 0.000 0.458 90 D N 0.128 120.601 120.400 0.123 0.000 2.378 90 D HA -0.045 4.601 4.640 0.009 0.000 0.227 90 D C -0.114 176.321 176.300 0.225 0.000 1.012 90 D CA 0.502 54.623 54.000 0.202 0.000 0.905 90 D CB -0.296 40.608 40.800 0.173 0.000 0.895 90 D HN 0.045 nan 8.370 nan 0.000 0.532 91 T N 1.549 116.192 114.554 0.148 0.000 2.754 91 T HA 0.440 4.796 4.350 0.009 0.000 0.282 91 T C 0.292 175.062 174.700 0.117 0.000 0.923 91 T CA -0.083 62.099 62.100 0.137 0.000 1.164 91 T CB 0.574 69.507 68.868 0.109 0.000 0.873 91 T HN 0.163 nan 8.240 nan 0.000 0.537 92 A N 3.323 126.225 122.820 0.138 0.000 2.540 92 A HA 0.653 4.978 4.320 0.009 0.000 0.291 92 A C -1.850 175.748 177.584 0.024 0.000 1.083 92 A CA -0.901 51.148 52.037 0.019 0.000 0.650 92 A CB 0.816 19.731 19.000 -0.141 0.000 1.292 92 A HN 0.591 nan 8.150 nan 0.000 0.435 93 L N 0.878 122.039 121.223 -0.104 0.000 2.257 93 L HA 0.638 4.983 4.340 0.009 0.000 0.290 93 L C -1.535 175.143 176.870 -0.320 0.000 1.044 93 L CA -0.206 54.535 54.840 -0.164 0.000 0.810 93 L CB -0.036 41.890 42.059 -0.222 0.000 1.193 93 L HN 0.516 nan 8.230 nan 0.000 0.425 94 Y N 5.448 125.639 120.300 -0.181 0.000 2.434 94 Y HA 0.403 4.958 4.550 0.008 0.000 0.341 94 Y C -0.831 175.112 175.900 0.072 0.000 0.965 94 Y CA -0.124 57.982 58.100 0.010 0.000 1.205 94 Y CB 0.643 39.165 38.460 0.102 0.000 1.121 94 Y HN 0.460 nan 8.280 nan 0.000 0.507 95 Y N 2.264 122.800 120.300 0.394 0.000 2.330 95 Y HA 0.411 4.966 4.550 0.008 0.000 0.336 95 Y C 0.518 176.475 175.900 0.096 0.000 1.036 95 Y CA -1.497 56.775 58.100 0.285 0.000 1.125 95 Y CB 0.727 39.404 38.460 0.361 0.000 1.194 95 Y HN 0.611 nan 8.280 nan 0.000 0.469 96 c N 1.140 119.683 118.600 -0.094 0.000 2.405 96 c HA 0.977 5.553 4.570 0.009 0.000 0.365 96 c C 0.186 174.103 174.090 -0.288 0.000 1.233 96 c CA -0.732 55.214 56.329 -0.638 0.000 2.230 96 c CB -0.178 41.695 42.510 -1.062 0.000 2.443 96 c HN 1.002 nan 8.230 nan 0.000 0.556 97 A N 3.320 125.948 122.820 -0.320 0.000 2.475 97 A HA 0.798 5.123 4.320 0.009 0.000 0.301 97 A C -0.473 177.046 177.584 -0.109 0.000 1.059 97 A CA -0.681 51.196 52.037 -0.267 0.000 0.710 97 A CB 1.095 19.771 19.000 -0.539 0.000 1.288 97 A HN 1.057 nan 8.150 nan 0.000 0.408 98 R N 2.727 123.172 120.500 -0.091 0.000 2.308 98 R HA 0.536 4.882 4.340 0.009 0.000 0.305 98 R C -1.403 174.953 176.300 0.093 0.000 1.053 98 R CA -0.307 55.762 56.100 -0.052 0.000 0.957 98 R CB 0.296 30.387 30.300 -0.348 0.000 1.022 98 R HN 0.711 nan 8.270 nan 0.000 0.461 99 L N 4.973 126.353 121.223 0.262 0.000 2.307 99 L HA 0.452 4.797 4.340 0.009 0.000 0.282 99 L C -0.690 176.534 176.870 0.590 0.000 1.051 99 L CA -0.495 54.556 54.840 0.351 0.000 0.804 99 L CB 0.988 43.226 42.059 0.298 0.000 1.197 99 L HN 0.677 nan 8.230 nan 0.000 0.431 100 Y N 2.128 122.493 120.300 0.108 0.000 2.900 100 Y HA 0.539 5.094 4.550 0.009 0.000 0.318 100 Y C -1.243 173.909 175.900 -1.248 0.000 1.457 100 Y CA -0.958 56.894 58.100 -0.413 0.000 1.082 100 Y CB 1.875 40.166 38.460 -0.281 0.000 1.419 100 Y HN 0.433 nan 8.280 nan 0.000 0.459 101 Y N -1.253 118.033 120.300 -1.690 0.000 2.609 101 Y HA 0.736 5.292 4.550 0.009 0.000 0.336 101 Y C -0.046 175.421 175.900 -0.722 0.000 1.129 101 Y CA -0.649 56.545 58.100 -1.511 0.000 1.040 101 Y CB 1.196 38.538 38.460 -1.864 0.000 1.310 101 Y HN 0.611 nan 8.280 nan 0.000 0.460 102 G N 0.233 108.871 108.800 -0.269 0.000 2.571 102 G HA2 -0.009 3.956 3.960 0.009 0.000 0.225 102 G HA3 -0.009 3.956 3.960 0.009 0.000 0.225 102 G C 0.232 175.059 174.900 -0.121 0.000 1.731 102 G CA 0.077 45.085 45.100 -0.153 0.000 0.858 102 G HN 0.638 nan 8.290 nan 0.000 0.611 103 Y N 0.792 121.095 120.300 0.004 0.000 2.395 103 Y HA 0.273 4.828 4.550 0.008 0.000 0.293 103 Y C 2.310 178.107 175.900 -0.170 0.000 1.123 103 Y CA 0.704 58.779 58.100 -0.042 0.000 1.227 103 Y CB 0.298 38.761 38.460 0.004 0.000 1.012 103 Y HN 0.455 nan 8.280 nan 0.000 0.552 104 G N -2.756 105.974 108.800 -0.117 0.000 2.870 104 G HA2 -0.158 3.807 3.960 0.009 0.000 0.216 104 G HA3 -0.158 3.807 3.960 0.009 0.000 0.216 104 G C -0.589 174.021 174.900 -0.484 0.000 0.973 104 G CA -0.749 44.073 45.100 -0.464 0.000 0.807 104 G HN 0.200 nan 8.290 nan 0.000 0.573 105 Y N 0.591 120.852 120.300 -0.063 0.000 2.425 105 Y HA 0.540 5.095 4.550 0.008 0.000 0.347 105 Y C 0.579 176.453 175.900 -0.043 0.000 0.976 105 Y CA -1.255 56.846 58.100 0.003 0.000 1.190 105 Y CB 0.403 38.888 38.460 0.042 0.000 1.136 105 Y HN 0.182 nan 8.280 nan 0.000 0.517 106 W N 4.187 125.403 121.300 -0.141 0.000 2.150 106 W HA 0.235 4.903 4.660 0.012 0.000 0.341 106 W C -0.362 176.021 176.519 -0.225 0.000 1.276 106 W CA -0.255 56.905 57.345 -0.308 0.000 1.238 106 W CB 0.138 29.327 29.460 -0.452 0.000 1.128 106 W HN 0.429 nan 8.180 nan 0.000 0.581 107 Y N -0.880 119.446 120.300 0.043 0.000 2.605 107 Y HA 0.650 5.206 4.550 0.009 0.000 0.343 107 Y C -1.176 174.659 175.900 -0.108 0.000 1.036 107 Y CA -3.567 54.525 58.100 -0.014 0.000 1.065 107 Y CB 0.160 38.671 38.460 0.085 0.000 1.288 107 Y HN 0.226 nan 8.280 nan 0.000 0.481 108 F N 2.381 122.593 119.950 0.436 0.000 2.423 108 F HA 0.209 4.740 4.527 0.008 0.000 0.356 108 F C 1.196 177.179 175.800 0.306 0.000 1.170 108 F CA -0.152 57.966 58.000 0.196 0.000 1.163 108 F CB 0.272 39.202 39.000 -0.117 0.000 1.318 108 F HN 0.721 nan 8.300 nan 0.000 0.569 109 D N 2.291 122.958 120.400 0.445 0.000 2.081 109 D HA -0.113 4.533 4.640 0.009 0.000 0.194 109 D C 0.070 176.488 176.300 0.197 0.000 0.986 109 D CA 1.504 55.728 54.000 0.373 0.000 0.837 109 D CB 0.332 41.338 40.800 0.343 0.000 0.985 109 D HN 0.101 nan 8.370 nan 0.000 0.448 110 V N 0.513 120.475 119.914 0.079 0.000 2.487 110 V HA 0.358 4.483 4.120 0.009 0.000 0.298 110 V C -0.767 175.383 176.094 0.094 0.000 1.028 110 V CA -0.954 61.396 62.300 0.084 0.000 0.860 110 V CB 1.444 33.207 31.823 -0.100 0.000 0.991 110 V HN 0.153 nan 8.190 nan 0.000 0.427 111 W N 2.027 123.308 121.300 -0.032 0.000 2.415 111 W HA 0.753 5.420 4.660 0.011 0.000 0.355 111 W C 0.848 177.370 176.519 0.005 0.000 1.161 111 W CA -0.180 57.145 57.345 -0.034 0.000 1.315 111 W CB 0.971 30.337 29.460 -0.158 0.000 1.261 111 W HN 0.758 nan 8.180 nan 0.000 0.636 112 G N -0.176 108.805 108.800 0.302 0.000 2.531 112 G HA2 0.485 4.450 3.960 0.009 0.000 0.313 112 G HA3 0.485 4.450 3.960 0.009 0.000 0.313 112 G C 0.599 175.712 174.900 0.355 0.000 1.238 112 G CA -0.187 45.067 45.100 0.256 0.000 0.994 112 G HN 0.656 nan 8.290 nan 0.000 0.493 113 A N -1.089 121.885 122.820 0.258 0.000 1.858 113 A HA 0.477 4.803 4.320 0.009 0.000 0.216 113 A C 1.540 179.307 177.584 0.305 0.000 1.190 113 A CA 2.090 54.273 52.037 0.242 0.000 0.617 113 A CB -0.955 18.131 19.000 0.142 0.000 0.827 113 A HN 2.567 nan 8.150 nan 0.000 0.443 114 G N -3.032 105.895 108.800 0.212 0.000 2.525 114 G HA2 0.417 4.382 3.960 0.009 0.000 0.685 114 G HA3 0.417 4.382 3.960 0.009 0.000 0.685 114 G C -0.535 174.382 174.900 0.029 0.000 1.285 114 G CA -0.354 44.741 45.100 -0.009 0.000 0.849 114 G HN 1.246 nan 8.290 nan 0.000 0.653 115 T N -0.953 113.628 114.554 0.045 0.000 2.886 115 T HA 0.725 5.080 4.350 0.009 0.000 0.292 115 T C -0.226 174.522 174.700 0.079 0.000 1.012 115 T CA -0.519 61.623 62.100 0.071 0.000 0.982 115 T CB 2.074 71.004 68.868 0.103 0.000 1.018 115 T HN 0.877 nan 8.240 nan 0.000 0.451 116 T N 2.434 117.016 114.554 0.047 0.000 2.738 116 T HA 0.465 4.820 4.350 0.009 0.000 0.298 116 T C 0.106 174.846 174.700 0.067 0.000 0.962 116 T CA -0.553 61.580 62.100 0.055 0.000 0.972 116 T CB 0.619 69.493 68.868 0.010 0.000 0.928 116 T HN 0.544 nan 8.240 nan 0.000 0.474 117 V N 4.870 124.862 119.914 0.130 0.000 2.383 117 V HA 0.367 4.492 4.120 0.009 0.000 0.275 117 V C 0.442 176.593 176.094 0.095 0.000 1.036 117 V CA -0.595 61.757 62.300 0.086 0.000 0.889 117 V CB 1.255 33.115 31.823 0.062 0.000 0.985 117 V HN 0.973 nan 8.190 nan 0.000 0.459 118 T N 4.434 119.026 114.554 0.064 0.000 2.770 118 T HA 0.529 4.885 4.350 0.009 0.000 0.283 118 T C -0.315 174.445 174.700 0.100 0.000 0.988 118 T CA -0.489 61.660 62.100 0.082 0.000 0.957 118 T CB 1.456 70.353 68.868 0.048 0.000 0.930 118 T HN 0.308 nan 8.240 nan 0.000 0.443 119 V N 2.890 122.871 119.914 0.112 0.000 2.275 119 V HA 0.700 4.825 4.120 0.009 0.000 0.272 119 V C 0.057 176.218 176.094 0.112 0.000 1.028 119 V CA -0.490 61.867 62.300 0.095 0.000 0.810 119 V CB 0.553 32.418 31.823 0.070 0.000 1.043 119 V HN 0.958 nan 8.190 nan 0.000 0.453 120 S N 2.342 118.123 115.700 0.134 0.000 2.537 120 S HA 0.426 4.902 4.470 0.009 0.000 0.270 120 S C 0.952 175.594 174.600 0.071 0.000 1.142 120 S CA 0.177 58.452 58.200 0.124 0.000 0.870 120 S CB 2.274 65.626 63.200 0.253 0.000 1.112 120 S HN 0.801 nan 8.310 nan 0.000 0.466 121 S N 2.501 118.199 115.700 -0.003 0.000 2.461 121 S HA 0.295 4.771 4.470 0.009 0.000 0.228 121 S C 1.091 175.639 174.600 -0.087 0.000 1.005 121 S CA 0.387 58.567 58.200 -0.033 0.000 0.942 121 S CB -0.644 62.530 63.200 -0.043 0.000 0.776 121 S HN 1.260 nan 8.310 nan 0.000 0.514 122 A N 1.758 124.453 122.820 -0.208 0.000 2.586 122 A HA 0.316 4.641 4.320 0.009 0.000 0.231 122 A C 0.247 177.677 177.584 -0.257 0.000 1.055 122 A CA 0.125 51.907 52.037 -0.426 0.000 0.756 122 A CB -0.076 18.269 19.000 -1.092 0.000 0.988 122 A HN 0.369 nan 8.150 nan 0.000 0.509 123 K N 0.951 121.230 120.400 -0.203 0.000 2.143 123 K HA 0.410 4.735 4.320 0.009 0.000 0.272 123 K C 0.012 176.682 176.600 0.116 0.000 1.001 123 K CA 0.061 56.338 56.287 -0.017 0.000 0.915 123 K CB 1.051 33.540 32.500 -0.018 0.000 1.047 123 K HN 0.650 nan 8.250 nan 0.000 0.458 124 T N 2.882 117.566 114.554 0.218 0.000 2.829 124 T HA 0.118 4.474 4.350 0.009 0.000 0.293 124 T C -0.344 174.502 174.700 0.243 0.000 0.970 124 T CA 0.234 62.516 62.100 0.304 0.000 1.168 124 T CB -0.081 68.920 68.868 0.222 0.000 0.911 124 T HN 0.465 nan 8.240 nan 0.000 0.535 125 T N 6.503 121.242 114.554 0.307 0.000 2.928 125 T HA 0.444 4.799 4.350 0.009 0.000 0.296 125 T C -2.640 172.168 174.700 0.179 0.000 1.000 125 T CA -1.361 60.858 62.100 0.198 0.000 0.989 125 T CB 2.030 70.981 68.868 0.138 0.000 1.005 125 T HN 0.271 nan 8.240 nan 0.000 0.442 126 P HA 0.269 nan 4.420 nan 0.000 0.272 126 P C -2.716 174.556 177.300 -0.045 0.000 1.223 126 P CA -1.465 61.654 63.100 0.032 0.000 0.784 126 P CB -0.235 31.500 31.700 0.058 0.000 0.923 127 P HA 0.174 nan 4.420 nan 0.000 0.279 127 P C -0.545 176.679 177.300 -0.126 0.000 1.252 127 P CA -0.301 62.745 63.100 -0.089 0.000 0.811 127 P CB 0.734 32.282 31.700 -0.253 0.000 1.035 128 S N 0.377 115.978 115.700 -0.165 0.000 2.437 128 S HA 0.370 4.846 4.470 0.009 0.000 0.305 128 S C -0.202 174.005 174.600 -0.654 0.000 1.109 128 S CA -0.582 57.381 58.200 -0.395 0.000 1.099 128 S CB 0.516 63.482 63.200 -0.390 0.000 1.004 128 S HN 0.160 nan 8.310 nan 0.000 0.475 129 V N 5.143 124.702 119.914 -0.591 0.000 2.370 129 V HA 0.449 4.574 4.120 0.009 0.000 0.279 129 V C -1.284 174.549 176.094 -0.436 0.000 1.029 129 V CA -0.563 61.480 62.300 -0.427 0.000 0.870 129 V CB 0.071 31.756 31.823 -0.231 0.000 0.984 129 V HN 0.753 nan 8.190 nan 0.000 0.451 130 Y N 5.951 126.260 120.300 0.016 0.000 2.361 130 Y HA 0.550 5.105 4.550 0.009 0.000 0.337 130 Y C -2.423 173.504 175.900 0.045 0.000 0.965 130 Y CA -3.333 54.786 58.100 0.031 0.000 1.091 130 Y CB 2.223 40.705 38.460 0.037 0.000 1.182 130 Y HN 0.434 nan 8.280 nan 0.000 0.450 131 P HA 0.300 nan 4.420 nan 0.000 0.285 131 P C -0.845 176.546 177.300 0.151 0.000 1.259 131 P CA -0.267 62.931 63.100 0.164 0.000 0.794 131 P CB 1.414 33.205 31.700 0.151 0.000 0.940 132 L N 2.486 123.790 121.223 0.136 0.000 2.371 132 L HA 0.554 4.899 4.340 0.009 0.000 0.262 132 L C 0.625 177.519 176.870 0.040 0.000 1.054 132 L CA -0.739 54.157 54.840 0.093 0.000 0.924 132 L CB 0.817 42.934 42.059 0.095 0.000 1.295 132 L HN 0.325 nan 8.230 nan 0.000 0.441 133 A N 3.628 126.488 122.820 0.067 0.000 2.310 133 A HA 0.778 5.104 4.320 0.009 0.000 0.299 133 A C -2.297 175.339 177.584 0.087 0.000 1.147 133 A CA -1.363 50.718 52.037 0.073 0.000 0.818 133 A CB 0.146 19.292 19.000 0.243 0.000 1.096 133 A HN 0.368 nan 8.150 nan 0.000 0.495 134 P HA 0.239 nan 4.420 nan 0.000 0.266 134 P C 0.684 178.063 177.300 0.132 0.000 1.195 134 P CA 0.350 63.510 63.100 0.100 0.000 0.768 134 P CB 0.551 32.329 31.700 0.130 0.000 0.838 135 G N 1.061 109.912 108.800 0.085 0.000 2.699 135 G HA2 0.033 3.999 3.960 0.009 0.000 0.246 135 G HA3 0.033 3.999 3.960 0.009 0.000 0.246 135 G C 0.610 175.553 174.900 0.072 0.000 1.219 135 G CA -0.420 44.723 45.100 0.071 0.000 0.866 135 G HN 0.427 nan 8.290 nan 0.000 0.572 136 S N 0.046 115.779 115.700 0.055 0.000 2.906 136 S HA 0.278 4.753 4.470 0.009 0.000 0.234 136 S C 1.371 175.992 174.600 0.035 0.000 0.973 136 S CA 0.449 58.676 58.200 0.044 0.000 1.036 136 S CB 0.035 63.256 63.200 0.034 0.000 0.798 136 S HN 0.916 nan 8.310 nan 0.000 0.498 137 A N 0.072 122.914 122.820 0.038 0.000 2.701 137 A HA 0.678 5.004 4.320 0.009 0.000 0.241 137 A C 0.656 178.260 177.584 0.034 0.000 1.231 137 A CA -0.021 52.034 52.037 0.030 0.000 1.003 137 A CB 0.083 19.097 19.000 0.024 0.000 1.281 137 A HN 0.434 nan 8.150 nan 0.000 0.600 138 A N 0.839 123.688 122.820 0.047 0.000 2.488 138 A HA 0.560 4.886 4.320 0.009 0.000 0.249 138 A C 0.658 178.272 177.584 0.049 0.000 1.083 138 A CA 0.530 52.598 52.037 0.052 0.000 0.768 138 A CB -0.074 18.971 19.000 0.074 0.000 1.017 138 A HN 1.507 nan 8.150 nan 0.000 0.496 139 A N 2.954 125.798 122.820 0.040 0.000 2.415 139 A HA 0.563 4.889 4.320 0.009 0.000 0.309 139 A C 0.777 178.387 177.584 0.043 0.000 1.356 139 A CA 0.179 52.237 52.037 0.035 0.000 0.998 139 A CB -0.550 18.466 19.000 0.026 0.000 1.145 139 A HN 1.997 nan 8.150 nan 0.000 0.545 140 A N 2.930 125.780 122.820 0.050 0.000 2.496 140 A HA 0.505 4.830 4.320 0.009 0.000 0.278 140 A C 1.050 178.660 177.584 0.044 0.000 1.137 140 A CA 0.516 52.589 52.037 0.060 0.000 0.805 140 A CB -0.615 18.424 19.000 0.065 0.000 1.077 140 A HN 1.563 nan 8.150 nan 0.000 0.513 141 A N 2.686 125.531 122.820 0.041 0.000 3.453 141 A HA 0.543 4.869 4.320 0.009 0.000 0.159 141 A C 1.842 179.443 177.584 0.028 0.000 1.974 141 A CA 0.678 52.732 52.037 0.029 0.000 1.121 141 A CB -0.680 18.334 19.000 0.023 0.000 1.879 141 A HN 0.789 nan 8.150 nan 0.000 0.752 142 S N -0.537 115.175 115.700 0.020 0.000 2.336 142 S HA 0.094 4.569 4.470 0.009 0.000 0.216 142 S C 0.645 175.257 174.600 0.020 0.000 1.032 142 S CA 0.806 59.017 58.200 0.017 0.000 0.973 142 S CB -0.246 62.961 63.200 0.011 0.000 0.888 142 S HN 0.500 nan 8.310 nan 0.000 0.455 143 M N 1.820 121.429 119.600 0.014 0.000 2.300 143 M HA 0.497 4.982 4.480 0.009 0.000 0.348 143 M C -0.708 175.598 176.300 0.011 0.000 1.151 143 M CA -0.756 54.547 55.300 0.005 0.000 1.046 143 M CB 1.312 33.907 32.600 -0.009 0.000 1.647 143 M HN 0.037 nan 8.290 nan 0.000 0.451 144 V N 3.339 123.257 119.914 0.008 0.000 2.384 144 V HA 0.436 4.561 4.120 0.009 0.000 0.287 144 V C -0.401 175.629 176.094 -0.106 0.000 1.020 144 V CA -0.141 62.160 62.300 0.002 0.000 0.850 144 V CB 1.738 33.632 31.823 0.120 0.000 0.987 144 V HN 0.932 nan 8.190 nan 0.000 0.436 145 T N 8.754 123.241 114.554 -0.112 0.000 2.743 145 T HA 0.526 4.881 4.350 0.009 0.000 0.293 145 T C 0.119 174.668 174.700 -0.251 0.000 0.945 145 T CA 0.040 62.044 62.100 -0.160 0.000 1.030 145 T CB 0.493 69.318 68.868 -0.072 0.000 0.912 145 T HN 0.525 nan 8.240 nan 0.000 0.483 146 L N 2.118 123.119 121.223 -0.370 0.000 2.793 146 L HA 0.981 5.326 4.340 0.009 0.000 0.242 146 L C 0.875 177.620 176.870 -0.210 0.000 1.315 146 L CA -1.089 53.507 54.840 -0.407 0.000 1.263 146 L CB 0.886 42.559 42.059 -0.644 0.000 2.076 146 L HN 0.800 nan 8.230 nan 0.000 0.575 147 G N -0.977 107.802 108.800 -0.034 0.000 2.339 147 G HA2 0.381 4.346 3.960 0.009 0.000 0.302 147 G HA3 0.381 4.346 3.960 0.009 0.000 0.302 147 G C -1.763 173.386 174.900 0.414 0.000 1.425 147 G CA -0.279 45.001 45.100 0.301 0.000 0.899 147 G HN 0.953 nan 8.290 nan 0.000 0.619 148 c N -0.721 118.117 118.600 0.396 0.000 2.888 148 c HA 0.864 5.440 4.570 0.009 0.000 0.308 148 c C -0.644 173.539 174.090 0.155 0.000 1.213 148 c CA -1.158 55.289 56.329 0.196 0.000 1.461 148 c CB 0.833 43.370 42.510 0.044 0.000 1.934 148 c HN 1.245 nan 8.230 nan 0.000 0.474 149 L N 3.237 124.550 121.223 0.151 0.000 2.272 149 L HA 0.704 5.049 4.340 0.009 0.000 0.289 149 L C -0.366 176.552 176.870 0.081 0.000 1.032 149 L CA -0.085 54.850 54.840 0.159 0.000 0.810 149 L CB 1.441 43.639 42.059 0.232 0.000 1.205 149 L HN 0.737 nan 8.230 nan 0.000 0.422 150 V N 6.088 126.046 119.914 0.073 0.000 2.259 150 V HA 0.368 4.493 4.120 0.009 0.000 0.267 150 V C -0.027 176.171 176.094 0.172 0.000 1.051 150 V CA -0.639 61.673 62.300 0.021 0.000 0.830 150 V CB 0.352 32.141 31.823 -0.057 0.000 1.080 150 V HN 0.805 nan 8.190 nan 0.000 0.467 151 K N 2.522 123.002 120.400 0.134 0.000 2.267 151 K HA 0.788 5.113 4.320 0.009 0.000 0.246 151 K C 0.478 177.180 176.600 0.171 0.000 0.954 151 K CA -0.108 56.295 56.287 0.193 0.000 0.824 151 K CB 2.077 34.699 32.500 0.203 0.000 1.167 151 K HN 0.802 nan 8.250 nan 0.000 0.431 152 G N 2.064 110.946 108.800 0.136 0.000 2.289 152 G HA2 -0.273 3.692 3.960 0.009 0.000 0.280 152 G HA3 -0.273 3.692 3.960 0.009 0.000 0.280 152 G C -0.697 174.271 174.900 0.114 0.000 1.089 152 G CA 0.799 45.949 45.100 0.083 0.000 0.939 152 G HN 0.798 nan 8.290 nan 0.000 0.499 153 Y N -2.158 118.165 120.300 0.037 0.000 2.602 153 Y HA 0.893 5.448 4.550 0.009 0.000 0.330 153 Y C -0.452 175.603 175.900 0.258 0.000 1.114 153 Y CA -2.830 55.253 58.100 -0.028 0.000 1.182 153 Y CB 1.580 39.818 38.460 -0.369 0.000 1.305 153 Y HN 0.402 nan 8.280 nan 0.000 0.502 154 F N 2.628 122.696 119.950 0.197 0.000 2.669 154 F HA 0.545 5.077 4.527 0.008 0.000 0.315 154 F C -2.917 173.147 175.800 0.439 0.000 1.109 154 F CA -1.856 56.318 58.000 0.290 0.000 1.028 154 F CB 2.257 41.312 39.000 0.091 0.000 1.287 154 F HN 0.449 nan 8.300 nan 0.000 0.452 155 P HA 0.253 nan 4.420 nan 0.000 0.332 155 P C -0.907 176.423 177.300 0.051 0.000 1.298 155 P CA -0.197 62.612 63.100 -0.485 0.000 0.755 155 P CB 0.955 32.313 31.700 -0.571 0.000 1.465 156 E N 0.085 120.169 120.200 -0.193 0.000 2.408 156 E HA 0.219 4.574 4.350 0.009 0.000 0.259 156 E C -1.748 174.826 176.600 -0.043 0.000 1.110 156 E CA -0.733 55.591 56.400 -0.127 0.000 0.929 156 E CB -0.502 29.007 29.700 -0.317 0.000 0.971 156 E HN 0.412 nan 8.360 nan 0.000 0.438 157 P HA 0.344 nan 4.420 nan 0.000 0.290 157 P C -0.965 176.337 177.300 0.003 0.000 1.302 157 P CA -0.681 62.416 63.100 -0.006 0.000 0.893 157 P CB 1.146 32.817 31.700 -0.047 0.000 1.272 158 V N -3.239 116.616 119.914 -0.098 0.000 2.715 158 V HA 0.843 4.968 4.120 0.009 0.000 0.310 158 V C -0.201 175.814 176.094 -0.131 0.000 1.054 158 V CA -0.714 61.468 62.300 -0.197 0.000 0.928 158 V CB 1.133 32.663 31.823 -0.488 0.000 1.007 158 V HN 0.748 nan 8.190 nan 0.000 0.437 159 T N 0.566 115.045 114.554 -0.124 0.000 2.770 159 T HA 0.745 5.101 4.350 0.009 0.000 0.283 159 T C -0.536 174.083 174.700 -0.135 0.000 0.988 159 T CA -0.596 61.443 62.100 -0.103 0.000 0.957 159 T CB 1.037 69.857 68.868 -0.081 0.000 0.930 159 T HN 0.860 nan 8.240 nan 0.000 0.443 160 V N 4.217 124.050 119.914 -0.135 0.000 2.398 160 V HA 0.757 4.882 4.120 0.009 0.000 0.286 160 V C 0.517 176.489 176.094 -0.203 0.000 1.026 160 V CA -0.737 61.435 62.300 -0.213 0.000 0.868 160 V CB 1.170 32.867 31.823 -0.210 0.000 0.982 160 V HN 1.192 nan 8.190 nan 0.000 0.443 161 T N 0.395 114.783 114.554 -0.277 0.000 2.893 161 T HA 0.641 4.997 4.350 0.009 0.000 0.293 161 T C -1.291 173.246 174.700 -0.272 0.000 1.027 161 T CA -0.637 61.358 62.100 -0.175 0.000 0.988 161 T CB 1.335 70.157 68.868 -0.077 0.000 1.043 161 T HN 0.460 nan 8.240 nan 0.000 0.461 162 W N 1.813 123.092 121.300 -0.035 0.000 2.390 162 W HA 0.501 5.167 4.660 0.009 0.000 0.312 162 W C 0.381 176.888 176.519 -0.020 0.000 1.123 162 W CA -0.356 56.971 57.345 -0.030 0.000 1.202 162 W CB 0.613 30.048 29.460 -0.041 0.000 1.251 162 W HN 0.770 nan 8.180 nan 0.000 0.511 163 N N 2.202 121.023 118.700 0.202 0.000 2.714 163 N HA -0.246 4.500 4.740 0.009 0.000 0.252 163 N C 0.047 175.598 175.510 0.069 0.000 1.014 163 N CA 1.619 54.742 53.050 0.122 0.000 0.735 163 N CB -1.677 36.889 38.487 0.132 0.000 0.924 163 N HN 0.569 nan 8.380 nan 0.000 0.540 164 S N -2.490 113.230 115.700 0.032 0.000 3.641 164 S HA -0.152 4.323 4.470 0.009 0.000 0.346 164 S C 1.404 176.016 174.600 0.020 0.000 1.074 164 S CA 1.819 60.025 58.200 0.010 0.000 1.026 164 S CB -1.563 61.641 63.200 0.008 0.000 0.908 164 S HN 1.527 nan 8.310 nan 0.000 0.479 165 G N -0.189 108.634 108.800 0.039 0.000 2.234 165 G HA2 -0.386 3.579 3.960 0.009 0.000 0.260 165 G HA3 -0.386 3.579 3.960 0.009 0.000 0.260 165 G C 1.121 176.049 174.900 0.047 0.000 0.987 165 G CA 1.165 46.290 45.100 0.042 0.000 0.625 165 G HN 1.736 nan 8.290 nan 0.000 0.532 166 S N -0.667 115.063 115.700 0.049 0.000 2.399 166 S HA 0.182 4.658 4.470 0.009 0.000 0.231 166 S C 1.388 176.013 174.600 0.041 0.000 1.022 166 S CA 1.437 59.660 58.200 0.039 0.000 0.983 166 S CB 0.014 63.237 63.200 0.038 0.000 0.803 166 S HN 1.076 nan 8.310 nan 0.000 0.480 167 L N 1.911 123.175 121.223 0.068 0.000 2.466 167 L HA 0.640 4.986 4.340 0.009 0.000 0.248 167 L C 1.047 177.936 176.870 0.032 0.000 1.240 167 L CA -0.326 54.541 54.840 0.045 0.000 1.180 167 L CB -0.284 41.813 42.059 0.064 0.000 1.413 167 L HN 0.298 nan 8.230 nan 0.000 0.406 168 A N 2.574 125.398 122.820 0.007 0.000 2.178 168 A HA 0.601 4.926 4.320 0.009 0.000 0.211 168 A C 1.161 178.715 177.584 -0.051 0.000 1.157 168 A CA 0.575 52.610 52.037 -0.005 0.000 0.780 168 A CB -0.125 18.873 19.000 -0.003 0.000 0.828 168 A HN 0.604 nan 8.150 nan 0.000 0.476 169 A N -1.796 120.981 122.820 -0.072 0.000 2.295 169 A HA 0.541 4.866 4.320 0.009 0.000 0.318 169 A C 1.290 178.776 177.584 -0.164 0.000 1.134 169 A CA 0.108 52.082 52.037 -0.105 0.000 0.827 169 A CB 0.030 18.984 19.000 -0.077 0.000 1.136 169 A HN 1.774 nan 8.150 nan 0.000 0.493 170 G N 0.009 108.685 108.800 -0.208 0.000 2.160 170 G HA2 -0.124 3.841 3.960 0.009 0.000 0.251 170 G HA3 -0.124 3.841 3.960 0.009 0.000 0.251 170 G C 0.094 174.760 174.900 -0.389 0.000 1.008 170 G CA 0.291 45.230 45.100 -0.269 0.000 0.724 170 G HN 1.327 nan 8.290 nan 0.000 0.514 171 V N -0.268 119.400 119.914 -0.410 0.000 2.567 171 V HA 0.631 4.757 4.120 0.009 0.000 0.289 171 V C 0.242 176.019 176.094 -0.528 0.000 1.049 171 V CA -0.478 61.612 62.300 -0.350 0.000 0.969 171 V CB 1.594 33.347 31.823 -0.117 0.000 0.995 171 V HN 0.416 nan 8.190 nan 0.000 0.471 172 H N 0.950 119.934 119.070 -0.144 0.000 3.108 172 H HA 0.329 4.890 4.556 0.009 0.000 0.301 172 H C -0.556 174.559 175.328 -0.356 0.000 1.139 172 H CA -0.403 55.443 56.048 -0.336 0.000 1.552 172 H CB 1.186 30.625 29.762 -0.537 0.000 1.663 172 H HN 0.633 nan 8.280 nan 0.000 0.517 173 T N 4.423 118.916 114.554 -0.100 0.000 2.875 173 T HA 0.165 4.520 4.350 0.009 0.000 0.307 173 T C 0.199 174.866 174.700 -0.055 0.000 1.013 173 T CA -0.465 61.628 62.100 -0.011 0.000 0.970 173 T CB -0.438 68.455 68.868 0.041 0.000 0.986 173 T HN 0.217 nan 8.240 nan 0.000 0.536 174 F N 3.535 123.553 119.950 0.113 0.000 2.490 174 F HA 0.293 4.825 4.527 0.009 0.000 0.336 174 F C -1.525 174.318 175.800 0.070 0.000 1.178 174 F CA -2.163 55.886 58.000 0.080 0.000 1.301 174 F CB -0.325 38.716 39.000 0.069 0.000 1.175 174 F HN 0.315 nan 8.300 nan 0.000 0.593 175 P HA 0.181 nan 4.420 nan 0.000 0.268 175 P C -0.915 176.482 177.300 0.162 0.000 1.205 175 P CA -0.318 62.873 63.100 0.153 0.000 0.771 175 P CB 0.492 32.266 31.700 0.123 0.000 0.858 176 A N 2.716 125.609 122.820 0.122 0.000 2.425 176 A HA 0.458 4.783 4.320 0.009 0.000 0.242 176 A C 0.060 177.751 177.584 0.177 0.000 1.077 176 A CA -0.168 51.957 52.037 0.147 0.000 0.781 176 A CB -0.087 18.954 19.000 0.068 0.000 1.020 176 A HN 0.463 nan 8.150 nan 0.000 0.494 177 V N 0.657 120.699 119.914 0.212 0.000 2.540 177 V HA 0.671 4.796 4.120 0.009 0.000 0.302 177 V C -0.363 175.841 176.094 0.182 0.000 1.035 177 V CA -0.925 61.490 62.300 0.191 0.000 0.873 177 V CB 1.053 32.936 31.823 0.100 0.000 0.992 177 V HN 0.883 nan 8.190 nan 0.000 0.428 178 L N 3.518 124.808 121.223 0.112 0.000 2.349 178 L HA 0.640 4.985 4.340 0.009 0.000 0.275 178 L C -0.070 176.742 176.870 -0.097 0.000 1.115 178 L CA 0.689 55.432 54.840 -0.161 0.000 0.820 178 L CB 1.097 43.001 42.059 -0.258 0.000 1.135 178 L HN 1.008 nan 8.230 nan 0.000 0.445 179 Q N 4.016 123.736 119.800 -0.133 0.000 2.327 179 Q HA 0.496 4.841 4.340 0.009 0.000 0.265 179 Q C -0.216 175.718 176.000 -0.110 0.000 0.993 179 Q CA -0.161 55.590 55.803 -0.088 0.000 0.885 179 Q CB 1.903 30.612 28.738 -0.047 0.000 1.379 179 Q HN 1.011 nan 8.270 nan 0.000 0.408 180 A N 2.648 125.408 122.820 -0.099 0.000 2.665 180 A HA -0.093 4.232 4.320 0.009 0.000 0.301 180 A C 0.870 178.358 177.584 -0.161 0.000 1.509 180 A CA 1.621 53.594 52.037 -0.107 0.000 0.789 180 A CB -2.206 16.748 19.000 -0.077 0.000 1.024 180 A HN 2.200 nan 8.150 nan 0.000 0.460 181 A N -3.120 119.570 122.820 -0.217 0.000 2.905 181 A HA -0.113 4.213 4.320 0.009 0.000 0.260 181 A C 0.162 177.517 177.584 -0.380 0.000 1.398 181 A CA 1.609 53.428 52.037 -0.364 0.000 0.840 181 A CB -2.043 16.715 19.000 -0.403 0.000 1.059 181 A HN 1.773 nan 8.150 nan 0.000 0.647 182 L N -1.619 119.455 121.223 -0.248 0.000 2.455 182 L HA 0.583 4.928 4.340 0.009 0.000 0.264 182 L C -0.194 176.534 176.870 -0.237 0.000 0.968 182 L CA -0.953 53.790 54.840 -0.162 0.000 0.827 182 L CB 1.881 43.889 42.059 -0.085 0.000 1.317 182 L HN 0.330 nan 8.230 nan 0.000 0.407 183 Y N 0.620 120.771 120.300 -0.249 0.000 2.307 183 Y HA 0.475 5.030 4.550 0.008 0.000 0.324 183 Y C 0.345 176.012 175.900 -0.388 0.000 1.238 183 Y CA -0.096 57.717 58.100 -0.478 0.000 1.280 183 Y CB 1.961 39.791 38.460 -1.050 0.000 1.248 183 Y HN 0.369 nan 8.280 nan 0.000 0.508 184 T N 4.394 118.993 114.554 0.075 0.000 3.109 184 T HA 0.495 4.850 4.350 0.009 0.000 0.311 184 T C -1.521 173.313 174.700 0.224 0.000 1.011 184 T CA -0.710 61.496 62.100 0.177 0.000 1.026 184 T CB 0.646 69.585 68.868 0.117 0.000 1.047 184 T HN 0.461 nan 8.240 nan 0.000 0.448 185 L N 0.692 122.088 121.223 0.288 0.000 2.359 185 L HA 1.055 5.400 4.340 0.009 0.000 0.256 185 L C -0.465 176.531 176.870 0.211 0.000 1.026 185 L CA -0.953 54.030 54.840 0.239 0.000 0.828 185 L CB 1.899 44.109 42.059 0.252 0.000 1.406 185 L HN 0.554 nan 8.230 nan 0.000 0.413 186 S N -0.343 115.509 115.700 0.254 0.000 2.536 186 S HA 0.838 5.314 4.470 0.009 0.000 0.287 186 S C -0.610 174.249 174.600 0.433 0.000 1.101 186 S CA -0.590 57.779 58.200 0.282 0.000 0.950 186 S CB 1.467 64.791 63.200 0.206 0.000 1.056 186 S HN 0.967 nan 8.310 nan 0.000 0.481 187 S N 1.217 117.140 115.700 0.371 0.000 2.503 187 S HA 0.790 5.265 4.470 0.009 0.000 0.301 187 S C -0.644 174.266 174.600 0.517 0.000 1.087 187 S CA -0.489 57.966 58.200 0.425 0.000 1.042 187 S CB 1.213 64.637 63.200 0.373 0.000 1.043 187 S HN 1.248 nan 8.310 nan 0.000 0.489 188 S N 3.283 119.194 115.700 0.351 0.000 2.605 188 S HA 0.653 5.128 4.470 0.009 0.000 0.308 188 S C -1.165 173.293 174.600 -0.237 0.000 1.113 188 S CA -0.638 57.635 58.200 0.122 0.000 1.049 188 S CB 1.378 64.709 63.200 0.218 0.000 1.001 188 S HN 0.705 nan 8.310 nan 0.000 0.480 189 V N 4.346 123.843 119.914 -0.695 0.000 2.378 189 V HA 0.569 4.694 4.120 0.009 0.000 0.288 189 V C -0.431 175.341 176.094 -0.537 0.000 1.016 189 V CA -0.141 61.631 62.300 -0.880 0.000 0.840 189 V CB 1.654 32.457 31.823 -1.700 0.000 0.994 189 V HN 1.079 nan 8.190 nan 0.000 0.431 190 T N 7.045 121.396 114.554 -0.340 0.000 2.762 190 T HA 0.484 4.839 4.350 0.009 0.000 0.303 190 T C -0.182 174.404 174.700 -0.190 0.000 0.977 190 T CA -0.184 61.786 62.100 -0.216 0.000 0.961 190 T CB 0.828 69.626 68.868 -0.115 0.000 0.944 190 T HN 0.783 nan 8.240 nan 0.000 0.481 191 V N 2.232 122.042 119.914 -0.173 0.000 2.994 191 V HA 0.775 4.900 4.120 0.009 0.000 0.318 191 V C -2.865 173.211 176.094 -0.031 0.000 1.085 191 V CA -3.397 58.843 62.300 -0.099 0.000 0.998 191 V CB 1.265 33.035 31.823 -0.088 0.000 1.063 191 V HN 0.379 nan 8.190 nan 0.000 0.447 192 P HA 0.112 nan 4.420 nan 0.000 0.268 192 P C 0.886 178.224 177.300 0.064 0.000 1.208 192 P CA 0.334 63.448 63.100 0.023 0.000 0.777 192 P CB 0.699 32.411 31.700 0.021 0.000 0.875 193 S N 1.212 116.949 115.700 0.063 0.000 2.442 193 S HA -0.117 4.358 4.470 0.009 0.000 0.236 193 S C 1.677 176.324 174.600 0.079 0.000 1.007 193 S CA 1.723 59.976 58.200 0.089 0.000 0.965 193 S CB -0.756 62.482 63.200 0.063 0.000 0.773 193 S HN 0.591 nan 8.310 nan 0.000 0.504 194 S N -0.512 115.221 115.700 0.055 0.000 2.501 194 S HA 0.121 4.596 4.470 0.009 0.000 0.220 194 S C 1.811 176.442 174.600 0.051 0.000 0.997 194 S CA 0.863 59.086 58.200 0.038 0.000 0.919 194 S CB -0.287 62.927 63.200 0.023 0.000 0.778 194 S HN 0.390 nan 8.310 nan 0.000 0.523 195 S N -0.255 115.494 115.700 0.081 0.000 2.414 195 S HA 0.158 4.633 4.470 0.009 0.000 0.227 195 S C -0.083 174.630 174.600 0.189 0.000 1.022 195 S CA 0.052 58.314 58.200 0.104 0.000 0.958 195 S CB -0.114 63.136 63.200 0.084 0.000 0.797 195 S HN 0.769 nan 8.310 nan 0.000 0.493 196 W N 1.439 122.733 121.300 -0.010 0.000 3.022 196 W HA 0.521 5.186 4.660 0.009 0.000 0.335 196 W C -2.574 173.945 176.519 0.000 0.000 1.133 196 W CA -1.877 55.466 57.345 -0.003 0.000 1.219 196 W CB 1.643 31.096 29.460 -0.011 0.000 1.409 196 W HN -0.145 nan 8.180 nan 0.000 0.507 197 P HA 0.013 nan 4.420 nan 0.000 0.257 197 P C 0.860 177.883 177.300 -0.462 0.000 1.325 197 P CA 0.605 62.960 63.100 -1.241 0.000 0.850 197 P CB 0.173 31.031 31.700 -1.404 0.000 1.324 198 S N -1.481 114.086 115.700 -0.223 0.000 2.474 198 S HA -0.055 4.420 4.470 0.009 0.000 0.235 198 S C 0.785 175.361 174.600 -0.040 0.000 0.997 198 S CA 0.391 58.527 58.200 -0.107 0.000 0.949 198 S CB -0.361 62.803 63.200 -0.060 0.000 0.766 198 S HN 0.281 nan 8.310 nan 0.000 0.517 199 E N 0.582 120.788 120.200 0.010 0.000 2.256 199 E HA 0.363 4.718 4.350 0.009 0.000 0.267 199 E C -1.329 175.366 176.600 0.157 0.000 0.892 199 E CA -0.543 55.902 56.400 0.075 0.000 0.775 199 E CB 1.657 31.410 29.700 0.089 0.000 1.207 199 E HN 0.015 nan 8.360 nan 0.000 0.420 200 T N 2.399 117.038 114.554 0.141 0.000 2.752 200 T HA 0.196 4.551 4.350 0.009 0.000 0.295 200 T C -0.480 174.353 174.700 0.222 0.000 0.923 200 T CA -0.304 61.907 62.100 0.186 0.000 1.112 200 T CB 0.270 69.211 68.868 0.123 0.000 0.884 200 T HN 0.153 nan 8.240 nan 0.000 0.525 201 V N 5.287 125.384 119.914 0.306 0.000 2.311 201 V HA 0.318 4.444 4.120 0.009 0.000 0.275 201 V C 0.540 176.810 176.094 0.292 0.000 1.022 201 V CA -0.727 61.727 62.300 0.257 0.000 0.830 201 V CB 1.028 32.928 31.823 0.128 0.000 1.012 201 V HN 0.871 nan 8.190 nan 0.000 0.452 202 T N 4.122 118.833 114.554 0.262 0.000 2.794 202 T HA 0.344 4.699 4.350 0.009 0.000 0.280 202 T C -0.060 174.694 174.700 0.090 0.000 0.987 202 T CA -0.302 61.898 62.100 0.167 0.000 0.993 202 T CB 1.144 70.063 68.868 0.085 0.000 0.939 202 T HN 0.913 nan 8.240 nan 0.000 0.449 203 c N 4.422 122.919 118.600 -0.171 0.000 2.295 203 c HA 0.642 5.217 4.570 0.009 0.000 0.331 203 c C -0.185 173.634 174.090 -0.451 0.000 1.280 203 c CA -1.033 54.847 56.329 -0.747 0.000 1.746 203 c CB -1.326 40.453 42.510 -1.218 0.000 2.328 203 c HN 0.922 nan 8.230 nan 0.000 0.521 204 N N 3.230 121.657 118.700 -0.454 0.000 2.408 204 N HA 0.635 5.380 4.740 0.009 0.000 0.280 204 N C -1.241 174.101 175.510 -0.279 0.000 1.002 204 N CA -0.617 52.268 53.050 -0.274 0.000 0.907 204 N CB 1.970 40.348 38.487 -0.182 0.000 1.161 204 N HN 0.598 nan 8.380 nan 0.000 0.488 205 V N 1.053 120.837 119.914 -0.217 0.000 2.487 205 V HA 0.787 4.912 4.120 0.009 0.000 0.298 205 V C -0.454 175.553 176.094 -0.145 0.000 1.028 205 V CA -0.820 61.360 62.300 -0.201 0.000 0.860 205 V CB 1.368 33.060 31.823 -0.218 0.000 0.991 205 V HN 0.803 nan 8.190 nan 0.000 0.427 206 A N 3.068 125.810 122.820 -0.129 0.000 2.343 206 A HA 0.725 5.050 4.320 0.009 0.000 0.316 206 A C -0.712 176.837 177.584 -0.059 0.000 1.104 206 A CA -0.470 51.516 52.037 -0.084 0.000 0.768 206 A CB 0.842 19.795 19.000 -0.079 0.000 1.213 206 A HN 0.978 nan 8.150 nan 0.000 0.456 207 H N 5.681 124.663 119.070 -0.147 0.000 2.791 207 H HA 0.280 4.842 4.556 0.009 0.000 0.272 207 H C -2.243 173.042 175.328 -0.072 0.000 1.188 207 H CA -1.767 54.196 56.048 -0.141 0.000 1.436 207 H CB 1.919 31.581 29.762 -0.166 0.000 1.467 207 H HN 0.475 nan 8.280 nan 0.000 0.500 208 P HA -0.085 nan 4.420 nan 0.000 0.221 208 P C 1.378 178.533 177.300 -0.241 0.000 1.150 208 P CA 1.026 64.012 63.100 -0.190 0.000 0.800 208 P CB 0.279 31.893 31.700 -0.143 0.000 0.787 209 A N 1.199 123.743 122.820 -0.462 0.000 1.948 209 A HA -0.166 4.159 4.320 0.009 0.000 0.220 209 A C 2.127 179.626 177.584 -0.142 0.000 1.177 209 A CA 2.503 54.340 52.037 -0.333 0.000 0.636 209 A CB -1.316 17.423 19.000 -0.436 0.000 0.815 209 A HN 0.426 nan 8.150 nan 0.000 0.449 210 S N -2.511 113.133 115.700 -0.093 0.000 2.663 210 S HA 0.363 4.839 4.470 0.009 0.000 0.243 210 S C 0.444 175.084 174.600 0.067 0.000 1.009 210 S CA 0.696 58.959 58.200 0.105 0.000 0.988 210 S CB -0.191 63.189 63.200 0.300 0.000 0.896 210 S HN 0.895 nan 8.310 nan 0.000 0.502 211 S N 0.541 116.243 115.700 0.003 0.000 3.521 211 S HA -0.148 4.327 4.470 0.009 0.000 0.328 211 S C 0.221 174.830 174.600 0.015 0.000 1.165 211 S CA 1.137 59.337 58.200 -0.000 0.000 0.941 211 S CB -2.569 60.634 63.200 0.004 0.000 0.951 211 S HN 0.785 nan 8.310 nan 0.000 0.539 212 T N 2.445 117.024 114.554 0.042 0.000 2.771 212 T HA 0.475 4.831 4.350 0.009 0.000 0.291 212 T C 0.082 174.781 174.700 -0.002 0.000 0.954 212 T CA -0.253 61.868 62.100 0.035 0.000 1.045 212 T CB 1.044 69.956 68.868 0.073 0.000 0.917 212 T HN 0.225 nan 8.240 nan 0.000 0.484 213 K N 2.579 122.966 120.400 -0.022 0.000 2.613 213 K HA 0.605 4.930 4.320 0.009 0.000 0.248 213 K C -1.457 175.113 176.600 -0.051 0.000 0.959 213 K CA -0.621 55.641 56.287 -0.042 0.000 0.855 213 K CB 2.133 34.611 32.500 -0.036 0.000 1.143 213 K HN 0.305 nan 8.250 nan 0.000 0.437 214 V N 2.377 122.247 119.914 -0.074 0.000 2.789 214 V HA 0.322 4.448 4.120 0.009 0.000 0.311 214 V C -1.103 174.933 176.094 -0.096 0.000 1.073 214 V CA -0.862 61.391 62.300 -0.079 0.000 0.921 214 V CB 2.218 33.987 31.823 -0.091 0.000 1.009 214 V HN 0.702 nan 8.190 nan 0.000 0.426 215 D N 3.729 124.084 120.400 -0.074 0.000 2.464 215 D HA 0.285 4.931 4.640 0.009 0.000 0.243 215 D C -0.538 175.730 176.300 -0.053 0.000 1.104 215 D CA -0.577 53.377 54.000 -0.076 0.000 0.883 215 D CB 2.223 42.995 40.800 -0.048 0.000 1.050 215 D HN 0.301 nan 8.370 nan 0.000 0.524 216 K N 2.021 122.377 120.400 -0.073 0.000 2.234 216 K HA 0.189 4.515 4.320 0.009 0.000 0.277 216 K C -0.349 176.262 176.600 0.018 0.000 1.038 216 K CA -0.623 55.649 56.287 -0.025 0.000 0.888 216 K CB 1.167 33.646 32.500 -0.034 0.000 1.091 216 K HN 0.077 nan 8.250 nan 0.000 0.467 217 K N 5.135 125.573 120.400 0.064 0.000 2.174 217 K HA 0.264 4.589 4.320 0.009 0.000 0.275 217 K C -0.481 176.218 176.600 0.165 0.000 1.015 217 K CA -0.647 55.711 56.287 0.118 0.000 0.933 217 K CB 0.588 33.154 32.500 0.110 0.000 1.025 217 K HN 0.558 nan 8.250 nan 0.000 0.463 218 I N 6.140 126.850 120.570 0.233 0.000 2.306 218 I HA 0.143 4.318 4.170 0.009 0.000 0.288 218 I C 0.027 176.414 176.117 0.450 0.000 1.036 218 I CA -0.818 60.647 61.300 0.276 0.000 1.221 218 I CB 0.390 38.494 38.000 0.173 0.000 1.385 218 I HN 0.311 nan 8.210 nan 0.000 0.472 219 V N 5.455 125.584 119.914 0.358 0.000 2.547 219 V HA 0.665 4.791 4.120 0.009 0.000 0.299 219 V C -2.264 174.036 176.094 0.344 0.000 1.040 219 V CA -1.954 60.532 62.300 0.311 0.000 0.913 219 V CB 1.337 33.251 31.823 0.152 0.000 0.992 219 V HN 0.517 nan 8.190 nan 0.000 0.449 220 P HA 0.260 nan 4.420 nan 0.000 0.269 220 P C -0.611 176.759 177.300 0.117 0.000 1.215 220 P CA -0.267 62.920 63.100 0.146 0.000 0.780 220 P CB 0.598 32.165 31.700 -0.223 0.000 0.898 221 R N 1.091 121.674 120.500 0.137 0.000 2.347 221 R HA 0.481 4.827 4.340 0.009 0.000 0.304 221 R C 0.668 176.997 176.300 0.049 0.000 1.072 221 R CA -0.360 55.794 56.100 0.090 0.000 0.980 221 R CB 0.570 30.926 30.300 0.095 0.000 0.986 221 R HN 0.556 nan 8.270 nan 0.000 0.448 222 A N 0.000 122.841 122.820 0.036 0.000 2.254 222 A HA 0.000 4.325 4.320 0.009 0.000 0.244 222 A CA 0.000 52.048 52.037 0.019 0.000 0.836 222 A CB 0.000 19.009 19.000 0.015 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486