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 3cq9_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATIVNLLVGG PTANYPADLT TIPGPWVGAD RGALRLVKRG IQPVXVVGDF DATA SEQUENCE XXXXXXXXXX VKDALVGAIV VKPDQDHTDT QLAIKSIFEQ LQPDEVHLYG DATA SEQUENCE ATGGRLDHLL ANXWLVLDPV FRQWAPQIKL IDKQNSVRFF LPGDYQITKE DATA SEQUENCE ADKRYLAFVP LXPXHLTLPD EKYQLDAAYN AYPISWASNE FSGNTGHFSF DATA SEQUENCE DAGVLAVIQS RDD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.567 177.584 -0.029 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 T N 0.407 114.935 114.554 -0.045 0.000 2.912 3 T HA 0.737 5.087 4.350 0.000 0.000 0.299 3 T C -1.292 173.326 174.700 -0.137 0.000 1.052 3 T CA -0.322 61.727 62.100 -0.084 0.000 0.996 3 T CB 0.798 69.621 68.868 -0.076 0.000 1.070 3 T HN 0.432 nan 8.240 nan 0.000 0.465 4 I N 3.798 124.243 120.570 -0.209 0.000 2.465 4 I HA 0.529 4.699 4.170 0.000 0.000 0.291 4 I C -0.539 175.362 176.117 -0.360 0.000 1.014 4 I CA -1.133 59.961 61.300 -0.345 0.000 1.093 4 I CB 2.239 39.923 38.000 -0.527 0.000 1.267 4 I HN 0.295 nan 8.210 nan 0.000 0.431 5 V N 6.024 125.712 119.914 -0.376 0.000 2.394 5 V HA 0.328 4.448 4.120 0.000 0.000 0.282 5 V C -0.100 175.755 176.094 -0.398 0.000 1.031 5 V CA -0.741 61.340 62.300 -0.366 0.000 0.881 5 V CB 1.480 33.101 31.823 -0.338 0.000 0.982 5 V HN 0.634 nan 8.190 nan 0.000 0.451 6 N N 4.292 122.677 118.700 -0.525 0.000 2.438 6 N HA 0.471 5.211 4.740 0.000 0.000 0.282 6 N C -0.879 174.439 175.510 -0.320 0.000 1.037 6 N CA -0.441 52.235 53.050 -0.623 0.000 0.942 6 N CB 2.317 39.766 38.487 -1.730 0.000 1.136 6 N HN 0.485 nan 8.380 nan 0.000 0.481 7 L N 2.784 123.993 121.223 -0.023 0.000 2.333 7 L HA 0.524 4.864 4.340 0.000 0.000 0.280 7 L C -1.391 175.669 176.870 0.315 0.000 1.004 7 L CA -0.786 54.129 54.840 0.125 0.000 0.820 7 L CB 1.352 43.425 42.059 0.023 0.000 1.247 7 L HN 0.364 nan 8.230 nan 0.000 0.416 8 L N 6.704 128.137 121.223 0.350 0.000 2.287 8 L HA 0.731 5.071 4.340 0.000 0.000 0.287 8 L C -0.292 176.671 176.870 0.155 0.000 1.022 8 L CA -0.294 54.718 54.840 0.286 0.000 0.814 8 L CB 1.569 43.723 42.059 0.157 0.000 1.217 8 L HN 0.600 nan 8.230 nan 0.000 0.420 9 V N 1.664 121.660 119.914 0.135 0.000 3.369 9 V HA 0.727 4.847 4.120 0.000 0.000 0.301 9 V C 0.971 177.116 176.094 0.085 0.000 1.184 9 V CA -0.094 62.249 62.300 0.072 0.000 1.013 9 V CB 0.801 32.630 31.823 0.011 0.000 1.230 9 V HN 0.721 nan 8.190 nan 0.000 0.464 10 G N -0.321 108.499 108.800 0.033 0.000 3.279 10 G HA2 0.416 4.376 3.960 0.000 0.000 0.230 10 G HA3 0.416 4.376 3.960 0.000 0.000 0.230 10 G C 0.534 175.483 174.900 0.082 0.000 1.230 10 G CA 0.301 45.438 45.100 0.060 0.000 0.891 10 G HN 1.206 nan 8.290 nan 0.000 0.518 11 G N 0.601 109.464 108.800 0.106 0.000 2.634 11 G HA2 0.470 4.430 3.960 0.000 0.000 0.255 11 G HA3 0.470 4.430 3.960 0.000 0.000 0.255 11 G C -2.009 172.924 174.900 0.055 0.000 1.205 11 G CA -0.960 44.197 45.100 0.096 0.000 0.884 11 G HN 0.110 nan 8.290 nan 0.000 0.549 12 P HA 0.008 nan 4.420 nan 0.000 0.265 12 P C 1.163 178.283 177.300 -0.300 0.000 1.193 12 P CA 0.279 63.316 63.100 -0.106 0.000 0.765 12 P CB 0.771 32.428 31.700 -0.073 0.000 0.823 13 T N 0.012 114.259 114.554 -0.512 0.000 2.929 13 T HA -0.139 4.211 4.350 0.000 0.000 0.271 13 T C 1.753 176.005 174.700 -0.746 0.000 1.085 13 T CA 1.054 62.456 62.100 -1.164 0.000 1.125 13 T CB -0.707 67.720 68.868 -0.734 0.000 0.874 13 T HN 0.382 nan 8.240 nan 0.000 0.494 14 A N 2.115 124.731 122.820 -0.340 0.000 2.125 14 A HA -0.034 4.286 4.320 0.000 0.000 0.219 14 A C 2.181 179.713 177.584 -0.087 0.000 1.156 14 A CA 1.272 53.209 52.037 -0.167 0.000 0.671 14 A CB -0.806 18.134 19.000 -0.100 0.000 0.794 14 A HN 0.742 nan 8.150 nan 0.000 0.459 15 N N -1.304 117.350 118.700 -0.077 0.000 2.353 15 N HA 0.039 4.779 4.740 0.000 0.000 0.185 15 N C -0.701 174.942 175.510 0.221 0.000 1.098 15 N CA -0.318 52.769 53.050 0.063 0.000 0.872 15 N CB 0.117 38.650 38.487 0.077 0.000 0.970 15 N HN 0.383 nan 8.380 nan 0.000 0.467 16 Y N 1.925 122.267 120.300 0.071 0.000 2.712 16 Y HA 0.008 4.558 4.550 0.000 0.000 0.333 16 Y C -1.083 174.879 175.900 0.102 0.000 1.225 16 Y CA -2.241 55.921 58.100 0.105 0.000 1.499 16 Y CB -0.087 38.403 38.460 0.051 0.000 1.288 16 Y HN 0.118 nan 8.280 nan 0.000 0.575 17 P HA 0.122 nan 4.420 nan 0.000 0.231 17 P C -0.211 177.181 177.300 0.153 0.000 1.168 17 P CA 1.204 64.425 63.100 0.202 0.000 0.779 17 P CB 0.704 32.540 31.700 0.226 0.000 0.844 18 A N -0.449 122.460 122.820 0.149 0.000 2.483 18 A HA 0.361 4.681 4.320 0.000 0.000 0.294 18 A C -1.691 175.933 177.584 0.067 0.000 1.077 18 A CA -0.569 51.524 52.037 0.094 0.000 0.633 18 A CB -0.214 18.829 19.000 0.072 0.000 1.318 18 A HN -0.025 nan 8.150 nan 0.000 0.455 19 D N 0.363 120.785 120.400 0.036 0.000 2.434 19 D HA 0.254 4.894 4.640 0.000 0.000 0.252 19 D C 1.199 177.464 176.300 -0.060 0.000 1.185 19 D CA 0.147 54.148 54.000 0.001 0.000 0.886 19 D CB 0.230 41.026 40.800 -0.005 0.000 1.148 19 D HN 0.412 nan 8.370 nan 0.000 0.483 20 L N 2.802 123.926 121.223 -0.165 0.000 2.127 20 L HA -0.175 4.165 4.340 0.000 0.000 0.211 20 L C 2.389 179.142 176.870 -0.195 0.000 1.089 20 L CA 1.570 56.218 54.840 -0.321 0.000 0.757 20 L CB -1.057 40.561 42.059 -0.734 0.000 0.899 20 L HN 0.623 nan 8.230 nan 0.000 0.434 21 T N -5.481 108.976 114.554 -0.162 0.000 3.098 21 T HA -0.100 4.250 4.350 0.000 0.000 0.266 21 T C 1.544 176.244 174.700 -0.000 0.000 1.145 21 T CA 1.204 63.255 62.100 -0.082 0.000 1.092 21 T CB -0.289 68.528 68.868 -0.084 0.000 0.908 21 T HN 0.147 nan 8.240 nan 0.000 0.526 22 T N 1.375 115.932 114.554 0.005 0.000 3.065 22 T HA 0.376 4.726 4.350 0.000 0.000 0.252 22 T C 0.526 175.259 174.700 0.054 0.000 1.099 22 T CA -0.040 62.075 62.100 0.026 0.000 1.063 22 T CB -0.231 68.648 68.868 0.017 0.000 0.948 22 T HN 0.470 nan 8.240 nan 0.000 0.506 23 I N 3.095 123.723 120.570 0.098 0.000 2.312 23 I HA 0.273 4.443 4.170 0.000 0.000 0.291 23 I C -2.394 173.784 176.117 0.101 0.000 1.031 23 I CA -2.508 58.855 61.300 0.105 0.000 1.293 23 I CB 1.184 39.248 38.000 0.107 0.000 1.403 23 I HN -0.127 nan 8.210 nan 0.000 0.484 24 P HA 0.325 nan 4.420 nan 0.000 0.271 24 P C -0.001 177.231 177.300 -0.114 0.000 1.216 24 P CA 0.196 63.286 63.100 -0.017 0.000 0.776 24 P CB 0.804 32.496 31.700 -0.013 0.000 0.881 25 G N 2.534 111.261 108.800 -0.120 0.000 2.576 25 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 25 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 25 G C -3.188 171.564 174.900 -0.247 0.000 1.242 25 G CA -1.108 43.866 45.100 -0.210 0.000 0.819 25 G HN 0.460 nan 8.290 nan 0.000 0.655 26 P HA 0.363 nan 4.420 nan 0.000 0.271 26 P C -0.706 176.461 177.300 -0.222 0.000 1.216 26 P CA 0.122 63.142 63.100 -0.132 0.000 0.776 26 P CB 0.543 32.179 31.700 -0.107 0.000 0.881 27 W N 1.731 122.973 121.300 -0.097 0.000 2.570 27 W HA 0.474 5.134 4.660 0.000 0.000 0.337 27 W C -0.571 175.891 176.519 -0.094 0.000 1.067 27 W CA -0.330 56.954 57.345 -0.101 0.000 1.229 27 W CB 1.815 31.203 29.460 -0.119 0.000 1.355 27 W HN 0.055 nan 8.180 nan 0.000 0.555 28 V N 2.114 122.153 119.914 0.209 0.000 2.735 28 V HA 0.881 5.001 4.120 0.000 0.000 0.310 28 V C -0.011 176.166 176.094 0.138 0.000 1.061 28 V CA -0.930 61.429 62.300 0.098 0.000 0.913 28 V CB 1.712 33.539 31.823 0.007 0.000 1.005 28 V HN 0.646 nan 8.190 nan 0.000 0.428 29 G N 1.957 110.796 108.800 0.065 0.000 2.566 29 G HA2 0.747 4.707 3.960 0.000 0.000 0.311 29 G HA3 0.747 4.707 3.960 0.000 0.000 0.311 29 G C -0.949 174.000 174.900 0.082 0.000 1.322 29 G CA -0.355 44.778 45.100 0.055 0.000 0.969 29 G HN 1.100 nan 8.290 nan 0.000 0.490 30 A N 2.791 125.680 122.820 0.114 0.000 2.318 30 A HA 0.771 5.091 4.320 0.000 0.000 0.317 30 A C 0.457 178.161 177.584 0.200 0.000 1.159 30 A CA -0.237 51.897 52.037 0.161 0.000 0.799 30 A CB 0.588 19.639 19.000 0.085 0.000 1.194 30 A HN 0.801 nan 8.150 nan 0.000 0.479 31 D N 0.591 121.201 120.400 0.350 0.000 3.608 31 D HA -0.295 4.345 4.640 0.000 0.000 0.152 31 D C 1.295 177.782 176.300 0.312 0.000 0.971 31 D CA 1.889 56.063 54.000 0.291 0.000 1.072 31 D CB -0.536 40.319 40.800 0.093 0.000 0.507 31 D HN 0.751 nan 8.370 nan 0.000 0.520 32 R N 1.236 121.837 120.500 0.169 0.000 2.139 32 R HA -0.100 4.240 4.340 0.000 0.000 0.243 32 R C 2.420 178.776 176.300 0.094 0.000 1.145 32 R CA 2.468 58.644 56.100 0.127 0.000 0.976 32 R CB -0.880 29.473 30.300 0.088 0.000 0.866 32 R HN 0.470 nan 8.270 nan 0.000 0.449 33 G N -0.383 108.472 108.800 0.092 0.000 2.442 33 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 33 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 33 G C 1.467 176.363 174.900 -0.008 0.000 1.141 33 G CA 0.774 45.908 45.100 0.058 0.000 0.763 33 G HN 0.480 nan 8.290 nan 0.000 0.554 34 A N 0.719 123.528 122.820 -0.018 0.000 1.902 34 A HA 0.076 4.396 4.320 0.000 0.000 0.217 34 A C 2.360 179.823 177.584 -0.202 0.000 1.181 34 A CA 1.318 53.247 52.037 -0.181 0.000 0.623 34 A CB -0.347 18.376 19.000 -0.462 0.000 0.818 34 A HN 0.271 nan 8.150 nan 0.000 0.443 35 L N -0.383 120.767 121.223 -0.122 0.000 2.046 35 L HA -0.131 4.209 4.340 0.000 0.000 0.208 35 L C 2.576 179.401 176.870 -0.074 0.000 1.077 35 L CA 1.863 56.653 54.840 -0.083 0.000 0.747 35 L CB -1.493 40.573 42.059 0.011 0.000 0.896 35 L HN 0.439 nan 8.230 nan 0.000 0.432 36 R N -0.616 119.853 120.500 -0.053 0.000 2.148 36 R HA -0.078 4.263 4.340 0.000 0.000 0.227 36 R C 2.355 178.575 176.300 -0.133 0.000 1.103 36 R CA 0.646 56.713 56.100 -0.056 0.000 0.983 36 R CB -0.153 30.153 30.300 0.010 0.000 0.874 36 R HN 0.313 nan 8.270 nan 0.000 0.451 37 L N -0.077 121.035 121.223 -0.186 0.000 2.027 37 L HA -0.159 4.181 4.340 0.000 0.000 0.206 37 L C 2.317 179.062 176.870 -0.208 0.000 1.074 37 L CA 1.042 55.716 54.840 -0.276 0.000 0.745 37 L CB -0.446 41.454 42.059 -0.265 0.000 0.898 37 L HN 0.016 nan 8.230 nan 0.000 0.433 38 V N 0.088 119.904 119.914 -0.163 0.000 2.332 38 V HA -0.328 3.792 4.120 0.000 0.000 0.248 38 V C 2.521 178.550 176.094 -0.107 0.000 1.055 38 V CA 1.887 64.108 62.300 -0.131 0.000 1.038 38 V CB -0.564 31.183 31.823 -0.128 0.000 0.651 38 V HN 0.431 nan 8.190 nan 0.000 0.450 39 K N -0.115 120.227 120.400 -0.096 0.000 2.209 39 K HA -0.162 4.158 4.320 0.000 0.000 0.204 39 K C 2.154 178.705 176.600 -0.081 0.000 1.048 39 K CA 1.325 57.568 56.287 -0.073 0.000 0.940 39 K CB -0.051 32.416 32.500 -0.055 0.000 0.729 39 K HN 0.277 nan 8.250 nan 0.000 0.451 40 R N -1.117 119.316 120.500 -0.112 0.000 2.310 40 R HA 0.042 4.382 4.340 0.000 0.000 0.202 40 R C 0.724 176.952 176.300 -0.120 0.000 0.933 40 R CA 0.650 56.676 56.100 -0.122 0.000 1.054 40 R CB 0.435 30.628 30.300 -0.178 0.000 0.985 40 R HN 0.465 nan 8.270 nan 0.000 0.489 41 G N 0.710 109.445 108.800 -0.109 0.000 2.143 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.249 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.249 41 G C 0.130 174.969 174.900 -0.103 0.000 0.981 41 G CA -0.108 44.938 45.100 -0.091 0.000 0.665 41 G HN 0.251 nan 8.290 nan 0.000 0.528 42 I N 0.800 121.282 120.570 -0.147 0.000 2.371 42 I HA 0.307 4.477 4.170 0.000 0.000 0.290 42 I C 0.660 176.711 176.117 -0.109 0.000 1.028 42 I CA -0.661 60.548 61.300 -0.153 0.000 1.345 42 I CB 1.445 39.266 38.000 -0.299 0.000 1.407 42 I HN 0.123 nan 8.210 nan 0.000 0.501 43 Q N 9.341 129.106 119.800 -0.059 0.000 2.337 43 Q HA 0.348 4.688 4.340 0.000 0.000 0.255 43 Q C -2.497 173.496 176.000 -0.012 0.000 0.997 43 Q CA -1.503 54.275 55.803 -0.041 0.000 0.925 43 Q CB 0.855 29.577 28.738 -0.026 0.000 1.212 43 Q HN 0.256 nan 8.270 nan 0.000 0.436 44 P HA 0.132 nan 4.420 nan 0.000 0.278 44 P C -0.880 176.420 177.300 -0.001 0.000 1.238 44 P CA -0.589 62.516 63.100 0.009 0.000 0.794 44 P CB 0.956 32.636 31.700 -0.034 0.000 0.955 48 V N 3.447 123.518 119.914 0.262 0.000 2.407 48 V HA 1.046 5.166 4.120 0.000 0.000 0.291 48 V C 0.565 176.863 176.094 0.340 0.000 1.018 48 V CA 0.662 63.118 62.300 0.260 0.000 0.842 48 V CB 1.059 32.959 31.823 0.128 0.000 0.996 48 V HN 1.544 nan 8.190 nan 0.000 0.426 49 G N 3.695 112.571 108.800 0.127 0.000 2.350 49 G HA2 0.173 4.133 3.960 0.000 0.000 0.282 49 G HA3 0.173 4.133 3.960 0.000 0.000 0.282 49 G C -1.865 172.664 174.900 -0.617 0.000 1.314 49 G CA -0.553 44.341 45.100 -0.343 0.000 0.915 49 G HN 0.571 nan 8.290 nan 0.000 0.499 50 D N 0.435 120.334 120.400 -0.835 0.000 2.473 50 D HA 0.648 5.288 4.640 0.000 0.000 0.226 50 D C -0.627 175.248 176.300 -0.708 0.000 1.089 50 D CA -0.197 53.483 54.000 -0.534 0.000 0.883 50 D CB 0.172 40.803 40.800 -0.282 0.000 1.029 50 D HN 0.185 nan 8.370 nan 0.000 0.517 63 K N 1.079 121.466 120.400 -0.022 0.000 2.439 63 K HA 0.031 4.352 4.320 0.000 0.000 0.197 63 K C 1.409 177.999 176.600 -0.017 0.000 1.041 63 K CA 1.125 57.405 56.287 -0.011 0.000 0.970 63 K CB -0.315 32.190 32.500 0.009 0.000 0.773 63 K HN 0.472 nan 8.250 nan 0.000 0.479 64 D N -0.298 120.088 120.400 -0.023 0.000 2.183 64 D HA -0.042 4.598 4.640 0.000 0.000 0.203 64 D C 1.537 177.818 176.300 -0.032 0.000 0.969 64 D CA 1.085 55.071 54.000 -0.023 0.000 0.842 64 D CB 0.221 41.006 40.800 -0.024 0.000 0.957 64 D HN 0.173 nan 8.370 nan 0.000 0.484 65 A N 0.235 123.027 122.820 -0.047 0.000 1.970 65 A HA -0.066 4.255 4.320 0.000 0.000 0.216 65 A C 1.931 179.478 177.584 -0.062 0.000 1.170 65 A CA 0.609 52.609 52.037 -0.062 0.000 0.645 65 A CB -0.315 18.631 19.000 -0.090 0.000 0.816 65 A HN 0.137 nan 8.150 nan 0.000 0.447 66 L N -0.226 120.963 121.223 -0.057 0.000 2.552 66 L HA -0.017 4.323 4.340 0.000 0.000 0.227 66 L C 2.184 179.042 176.870 -0.019 0.000 1.146 66 L CA 0.738 55.553 54.840 -0.042 0.000 0.858 66 L CB -0.434 41.611 42.059 -0.022 0.000 0.969 66 L HN 0.193 nan 8.230 nan 0.000 0.451 67 V N -0.453 119.450 119.914 -0.019 0.000 2.307 67 V HA -0.103 4.017 4.120 0.000 0.000 0.245 67 V C 1.982 178.068 176.094 -0.013 0.000 1.045 67 V CA 1.744 64.038 62.300 -0.011 0.000 1.024 67 V CB -0.977 30.839 31.823 -0.011 0.000 0.651 67 V HN 0.509 nan 8.190 nan 0.000 0.449 68 G N -0.586 108.202 108.800 -0.019 0.000 3.562 68 G HA2 0.548 4.508 3.960 0.000 0.000 0.279 68 G HA3 0.548 4.508 3.960 0.000 0.000 0.279 68 G C -0.016 174.871 174.900 -0.021 0.000 1.314 68 G CA 0.777 45.866 45.100 -0.018 0.000 1.189 68 G HN 0.662 nan 8.290 nan 0.000 0.562 69 A N -0.061 122.747 122.820 -0.020 0.000 2.574 69 A HA 0.671 4.991 4.320 0.000 0.000 0.297 69 A C -0.555 177.023 177.584 -0.009 0.000 1.062 69 A CA -0.732 51.292 52.037 -0.020 0.000 0.686 69 A CB 1.112 20.090 19.000 -0.036 0.000 1.285 69 A HN 0.173 nan 8.150 nan 0.000 0.403 70 I N 1.502 122.068 120.570 -0.007 0.000 2.556 70 I HA 0.207 4.377 4.170 0.000 0.000 0.284 70 I C -0.386 175.743 176.117 0.019 0.000 1.114 70 I CA -0.039 61.264 61.300 0.004 0.000 1.418 70 I CB 1.081 39.079 38.000 -0.003 0.000 1.394 70 I HN 0.288 nan 8.210 nan 0.000 0.552 71 V N 7.872 127.806 119.914 0.034 0.000 2.370 71 V HA 0.282 4.402 4.120 0.000 0.000 0.283 71 V C -0.029 176.107 176.094 0.070 0.000 1.023 71 V CA -0.554 61.786 62.300 0.067 0.000 0.857 71 V CB 1.669 33.537 31.823 0.076 0.000 0.985 71 V HN 0.385 nan 8.190 nan 0.000 0.443 72 V N 6.102 126.070 119.914 0.090 0.000 2.350 72 V HA 0.445 4.565 4.120 0.000 0.000 0.285 72 V C 0.174 176.316 176.094 0.080 0.000 1.014 72 V CA -1.058 61.285 62.300 0.072 0.000 0.831 72 V CB 1.555 33.413 31.823 0.058 0.000 1.000 72 V HN 0.713 nan 8.190 nan 0.000 0.433 73 K N 4.362 124.795 120.400 0.055 0.000 2.154 73 K HA 0.422 4.742 4.320 0.000 0.000 0.264 73 K C -2.438 174.176 176.600 0.023 0.000 1.008 73 K CA -1.962 54.341 56.287 0.026 0.000 0.937 73 K CB 0.646 33.158 32.500 0.020 0.000 1.002 73 K HN 0.320 nan 8.250 nan 0.000 0.469 74 P HA -0.115 nan 4.420 nan 0.000 0.264 74 P C -0.395 176.934 177.300 0.049 0.000 1.173 74 P CA 0.496 63.604 63.100 0.012 0.000 0.761 74 P CB 0.391 32.078 31.700 -0.022 0.000 0.794 75 D N 0.841 121.295 120.400 0.089 0.000 2.466 75 D HA 0.112 4.752 4.640 0.000 0.000 0.262 75 D C 1.005 177.359 176.300 0.090 0.000 1.177 75 D CA -0.245 53.834 54.000 0.131 0.000 1.035 75 D CB 0.927 41.889 40.800 0.270 0.000 1.105 75 D HN 0.180 nan 8.370 nan 0.000 0.551 76 Q N -0.529 119.317 119.800 0.076 0.000 2.178 76 Q HA 0.051 4.391 4.340 0.000 0.000 0.195 76 Q C 0.214 176.209 176.000 -0.008 0.000 0.960 76 Q CA 1.369 57.190 55.803 0.029 0.000 0.843 76 Q CB 0.319 29.069 28.738 0.020 0.000 0.927 76 Q HN 0.613 nan 8.270 nan 0.000 0.487 77 D N -1.708 118.645 120.400 -0.078 0.000 2.388 77 D HA 0.118 4.758 4.640 0.000 0.000 0.221 77 D C -0.654 175.449 176.300 -0.329 0.000 1.133 77 D CA -0.078 53.802 54.000 -0.200 0.000 0.831 77 D CB 0.051 40.695 40.800 -0.259 0.000 0.962 77 D HN 0.210 nan 8.370 nan 0.000 0.502 78 H N -0.579 118.547 119.070 0.094 0.000 2.717 78 H HA 0.476 5.032 4.556 0.000 0.000 0.366 78 H C 0.171 175.539 175.328 0.067 0.000 1.132 78 H CA -1.053 55.061 56.048 0.111 0.000 1.180 78 H CB 1.614 31.472 29.762 0.161 0.000 1.678 78 H HN -0.030 nan 8.280 nan 0.000 0.537 79 T N -1.002 113.658 114.554 0.176 0.000 2.766 79 T HA -0.004 4.346 4.350 0.000 0.000 0.295 79 T C 0.730 175.482 174.700 0.087 0.000 1.024 79 T CA -0.556 61.599 62.100 0.091 0.000 1.018 79 T CB 0.735 69.630 68.868 0.045 0.000 1.002 79 T HN 0.498 nan 8.240 nan 0.000 0.532 80 D N 0.410 120.836 120.400 0.044 0.000 2.219 80 D HA 0.000 4.640 4.640 0.000 0.000 0.205 80 D C 2.154 178.466 176.300 0.020 0.000 0.970 80 D CA 1.039 55.061 54.000 0.036 0.000 0.851 80 D CB -0.483 40.327 40.800 0.018 0.000 0.943 80 D HN 0.671 nan 8.370 nan 0.000 0.488 81 T N 0.515 115.060 114.554 -0.015 0.000 2.812 81 T HA -0.102 4.248 4.350 0.000 0.000 0.264 81 T C 1.916 176.585 174.700 -0.052 0.000 1.042 81 T CA 0.881 62.957 62.100 -0.040 0.000 1.140 81 T CB -0.035 68.784 68.868 -0.082 0.000 0.870 81 T HN 0.226 nan 8.240 nan 0.000 0.445 82 Q N 0.469 120.225 119.800 -0.073 0.000 2.050 82 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 82 Q C 2.393 178.445 176.000 0.086 0.000 0.980 82 Q CA 0.973 56.686 55.803 -0.151 0.000 0.840 82 Q CB -0.352 28.315 28.738 -0.119 0.000 0.898 82 Q HN 0.391 nan 8.270 nan 0.000 0.424 83 L N 0.381 121.642 121.223 0.064 0.000 2.013 83 L HA -0.258 4.082 4.340 0.000 0.000 0.212 83 L C 2.343 179.223 176.870 0.017 0.000 1.073 83 L CA 1.369 56.214 54.840 0.007 0.000 0.753 83 L CB -0.489 41.602 42.059 0.054 0.000 0.890 83 L HN 0.267 nan 8.230 nan 0.000 0.432 84 A N 0.194 123.026 122.820 0.021 0.000 1.865 84 A HA -0.238 4.082 4.320 0.000 0.000 0.217 84 A C 2.044 179.604 177.584 -0.040 0.000 1.191 84 A CA 1.714 53.748 52.037 -0.006 0.000 0.623 84 A CB -0.635 18.366 19.000 0.002 0.000 0.826 84 A HN 0.388 nan 8.150 nan 0.000 0.444 85 I N 0.105 120.679 120.570 0.007 0.000 2.118 85 I HA -0.271 3.899 4.170 0.000 0.000 0.241 85 I C 2.446 178.544 176.117 -0.031 0.000 1.070 85 I CA 2.241 63.553 61.300 0.019 0.000 1.327 85 I CB -1.195 36.926 38.000 0.202 0.000 1.034 85 I HN 0.480 nan 8.210 nan 0.000 0.405 86 K N 0.744 121.222 120.400 0.131 0.000 2.057 86 K HA -0.148 4.172 4.320 0.000 0.000 0.207 86 K C 2.274 178.798 176.600 -0.127 0.000 1.049 86 K CA 1.872 58.131 56.287 -0.048 0.000 0.931 86 K CB 0.081 32.600 32.500 0.031 0.000 0.714 86 K HN 0.158 nan 8.250 nan 0.000 0.440 87 S N 0.963 116.614 115.700 -0.082 0.000 2.368 87 S HA -0.086 4.384 4.470 0.000 0.000 0.224 87 S C 1.886 176.405 174.600 -0.134 0.000 1.029 87 S CA 1.238 59.392 58.200 -0.076 0.000 0.988 87 S CB -0.225 62.949 63.200 -0.043 0.000 0.838 87 S HN 0.271 nan 8.310 nan 0.000 0.462 88 I N 0.364 120.803 120.570 -0.218 0.000 2.142 88 I HA -0.187 3.983 4.170 0.000 0.000 0.240 88 I C 1.957 177.839 176.117 -0.392 0.000 1.078 88 I CA 1.411 62.514 61.300 -0.329 0.000 1.343 88 I CB -0.400 37.317 38.000 -0.472 0.000 1.046 88 I HN 0.197 nan 8.210 nan 0.000 0.405 89 F N 1.237 120.932 119.950 -0.425 0.000 2.171 89 F HA -0.170 4.357 4.527 0.000 0.000 0.300 89 F C 2.546 178.190 175.800 -0.260 0.000 1.090 89 F CA 1.419 59.109 58.000 -0.517 0.000 1.293 89 F CB -0.525 37.695 39.000 -1.300 0.000 1.013 89 F HN 0.107 nan 8.300 nan 0.000 0.486 90 E N -0.797 119.388 120.200 -0.025 0.000 2.122 90 E HA -0.145 4.205 4.350 0.000 0.000 0.190 90 E C 2.023 178.636 176.600 0.023 0.000 0.977 90 E CA 0.929 57.365 56.400 0.061 0.000 0.820 90 E CB -0.164 29.583 29.700 0.079 0.000 0.770 90 E HN 0.532 nan 8.360 nan 0.000 0.462 91 Q N -0.005 119.781 119.800 -0.024 0.000 2.226 91 Q HA 0.107 4.447 4.340 0.000 0.000 0.199 91 Q C 2.097 178.074 176.000 -0.038 0.000 0.945 91 Q CA 0.534 56.323 55.803 -0.024 0.000 0.861 91 Q CB 0.420 29.140 28.738 -0.030 0.000 0.953 91 Q HN 0.212 nan 8.270 nan 0.000 0.490 92 L N 0.158 121.334 121.223 -0.077 0.000 2.408 92 L HA 0.072 4.412 4.340 0.000 0.000 0.215 92 L C 0.051 176.878 176.870 -0.072 0.000 1.081 92 L CA 0.084 54.871 54.840 -0.089 0.000 0.840 92 L CB 0.110 42.085 42.059 -0.140 0.000 1.002 92 L HN 0.191 nan 8.230 nan 0.000 0.468 93 Q N 0.406 120.175 119.800 -0.052 0.000 2.443 93 Q HA -0.163 4.177 4.340 0.000 0.000 0.337 93 Q C -2.148 173.861 176.000 0.016 0.000 1.401 93 Q CA -0.219 55.602 55.803 0.030 0.000 0.943 93 Q CB -1.691 27.078 28.738 0.052 0.000 1.177 93 Q HN 0.369 nan 8.270 nan 0.000 0.394 94 P HA 0.118 nan 4.420 nan 0.000 0.278 94 P C 0.072 177.409 177.300 0.061 0.000 1.258 94 P CA -0.394 62.666 63.100 -0.067 0.000 0.811 94 P CB 0.886 32.458 31.700 -0.212 0.000 1.063 95 D N -0.041 120.382 120.400 0.038 0.000 2.144 95 D HA -0.041 4.599 4.640 0.000 0.000 0.200 95 D C 0.267 176.655 176.300 0.147 0.000 0.978 95 D CA 1.527 55.584 54.000 0.095 0.000 0.833 95 D CB 0.543 41.371 40.800 0.047 0.000 0.961 95 D HN 0.535 nan 8.370 nan 0.000 0.470 96 E N -0.688 119.541 120.200 0.048 0.000 2.383 96 E HA 0.480 4.830 4.350 0.000 0.000 0.275 96 E C -1.330 175.200 176.600 -0.117 0.000 0.918 96 E CA -0.646 55.791 56.400 0.062 0.000 0.764 96 E CB 3.444 33.164 29.700 0.034 0.000 1.252 96 E HN -0.290 nan 8.360 nan 0.000 0.449 97 V N 2.015 121.927 119.914 -0.005 0.000 2.444 97 V HA 0.270 4.390 4.120 0.000 0.000 0.294 97 V C -1.058 175.106 176.094 0.118 0.000 1.022 97 V CA -0.590 61.631 62.300 -0.131 0.000 0.850 97 V CB 1.434 33.098 31.823 -0.264 0.000 0.992 97 V HN 0.643 nan 8.190 nan 0.000 0.426 98 H N 4.872 123.856 119.070 -0.143 0.000 2.581 98 H HA 0.401 4.957 4.556 0.000 0.000 0.308 98 H C -0.703 174.491 175.328 -0.223 0.000 1.040 98 H CA -0.942 54.990 56.048 -0.193 0.000 1.231 98 H CB 1.944 31.607 29.762 -0.164 0.000 1.396 98 H HN 0.392 nan 8.280 nan 0.000 0.467 99 L N 5.132 126.273 121.223 -0.136 0.000 2.265 99 L HA 0.240 4.580 4.340 0.000 0.000 0.288 99 L C -1.359 175.379 176.870 -0.220 0.000 1.058 99 L CA -0.172 54.619 54.840 -0.081 0.000 0.809 99 L CB -0.407 41.645 42.059 -0.012 0.000 1.179 99 L HN 0.475 nan 8.230 nan 0.000 0.429 100 Y N 2.717 123.069 120.300 0.086 0.000 2.567 100 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 100 Y C 1.319 177.287 175.900 0.114 0.000 1.106 100 Y CA -0.276 57.886 58.100 0.102 0.000 1.157 100 Y CB 1.870 40.415 38.460 0.142 0.000 1.277 100 Y HN 0.715 nan 8.280 nan 0.000 0.490 101 G N 0.206 109.209 108.800 0.337 0.000 2.203 101 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 101 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 101 G C 0.679 175.685 174.900 0.177 0.000 1.012 101 G CA 0.572 45.876 45.100 0.339 0.000 0.749 101 G HN 1.045 nan 8.290 nan 0.000 0.512 102 A N -0.923 121.969 122.820 0.121 0.000 2.275 102 A HA 0.580 4.900 4.320 0.000 0.000 0.212 102 A C 1.517 179.125 177.584 0.040 0.000 1.201 102 A CA 1.854 53.923 52.037 0.055 0.000 0.843 102 A CB 0.041 19.058 19.000 0.028 0.000 0.873 102 A HN 1.649 nan 8.150 nan 0.000 0.492 103 T N -4.744 109.847 114.554 0.061 0.000 2.883 103 T HA 0.640 4.990 4.350 0.000 0.000 0.284 103 T C 0.583 175.306 174.700 0.038 0.000 1.041 103 T CA 0.019 62.140 62.100 0.035 0.000 1.007 103 T CB 1.159 70.044 68.868 0.028 0.000 1.220 103 T HN 1.897 nan 8.240 nan 0.000 0.552 104 G N -0.695 108.114 108.800 0.015 0.000 2.804 104 G HA2 0.311 4.271 3.960 0.000 0.000 0.230 104 G HA3 0.311 4.271 3.960 0.000 0.000 0.230 104 G C 0.739 175.645 174.900 0.011 0.000 1.386 104 G CA 0.353 45.457 45.100 0.007 0.000 0.875 104 G HN 2.623 nan 8.290 nan 0.000 0.557 105 G N -0.443 108.358 108.800 0.001 0.000 2.561 105 G HA2 -0.167 3.793 3.960 0.000 0.000 0.289 105 G HA3 -0.167 3.793 3.960 0.000 0.000 0.289 105 G C 0.456 175.353 174.900 -0.006 0.000 1.169 105 G CA 1.070 46.173 45.100 0.005 0.000 0.980 105 G HN 1.514 nan 8.290 nan 0.000 0.550 106 R N 0.547 121.048 120.500 0.001 0.000 2.401 106 R HA 0.427 4.767 4.340 0.000 0.000 0.299 106 R C 1.653 177.923 176.300 -0.050 0.000 1.064 106 R CA -0.290 55.779 56.100 -0.051 0.000 1.000 106 R CB 0.524 30.744 30.300 -0.132 0.000 0.973 106 R HN 0.425 nan 8.270 nan 0.000 0.438 107 L N 2.369 123.550 121.223 -0.071 0.000 2.201 107 L HA -0.198 4.142 4.340 0.000 0.000 0.212 107 L C 1.656 178.458 176.870 -0.113 0.000 1.105 107 L CA 1.044 55.835 54.840 -0.083 0.000 0.775 107 L CB -0.352 41.662 42.059 -0.076 0.000 0.913 107 L HN 0.731 nan 8.230 nan 0.000 0.440 108 D N -1.893 118.432 120.400 -0.124 0.000 2.178 108 D HA -0.219 4.421 4.640 0.000 0.000 0.202 108 D C 1.908 178.166 176.300 -0.069 0.000 0.974 108 D CA 1.295 55.221 54.000 -0.125 0.000 0.841 108 D CB -0.396 40.322 40.800 -0.136 0.000 0.953 108 D HN 0.295 nan 8.370 nan 0.000 0.478 109 H N 0.349 119.367 119.070 -0.086 0.000 2.333 109 H HA 0.124 4.680 4.556 0.000 0.000 0.302 109 H C 2.261 177.520 175.328 -0.116 0.000 1.075 109 H CA 0.618 56.620 56.048 -0.078 0.000 1.348 109 H CB -0.584 29.153 29.762 -0.042 0.000 1.393 109 H HN 0.159 nan 8.280 nan 0.000 0.509 110 L N 0.235 121.464 121.223 0.010 0.000 2.012 110 L HA -0.191 4.149 4.340 0.000 0.000 0.210 110 L C 2.062 178.792 176.870 -0.233 0.000 1.073 110 L CA 1.242 56.032 54.840 -0.083 0.000 0.748 110 L CB -0.315 41.694 42.059 -0.082 0.000 0.891 110 L HN 0.171 nan 8.230 nan 0.000 0.431 111 L N -0.643 120.354 121.223 -0.377 0.000 2.141 111 L HA -0.135 4.205 4.340 0.000 0.000 0.209 111 L C 2.770 179.211 176.870 -0.715 0.000 1.094 111 L CA 0.860 55.194 54.840 -0.843 0.000 0.763 111 L CB -0.748 40.690 42.059 -1.035 0.000 0.908 111 L HN 0.336 nan 8.230 nan 0.000 0.437 112 A N -0.239 122.401 122.820 -0.298 0.000 1.930 112 A HA -0.089 4.231 4.320 0.000 0.000 0.217 112 A C 1.283 178.803 177.584 -0.106 0.000 1.175 112 A CA 0.914 52.883 52.037 -0.114 0.000 0.627 112 A CB -0.438 18.559 19.000 -0.005 0.000 0.815 112 A HN 0.380 nan 8.150 nan 0.000 0.443 116 L N 1.701 122.927 121.223 0.006 0.000 2.079 116 L HA -0.179 4.161 4.340 0.000 0.000 0.210 116 L C 2.073 178.876 176.870 -0.111 0.000 1.081 116 L CA 2.398 57.173 54.840 -0.109 0.000 0.752 116 L CB -0.081 41.861 42.059 -0.195 0.000 0.896 116 L HN -0.116 nan 8.230 nan 0.000 0.433 117 V N -3.217 116.597 119.914 -0.166 0.000 3.510 117 V HA -0.094 4.026 4.120 0.000 0.000 0.270 117 V C 2.030 178.125 176.094 0.002 0.000 1.201 117 V CA 0.845 63.095 62.300 -0.084 0.000 1.166 117 V CB -0.703 30.935 31.823 -0.307 0.000 0.825 117 V HN 0.400 nan 8.190 nan 0.000 0.484 118 L N 0.519 121.753 121.223 0.019 0.000 2.156 118 L HA 0.090 4.430 4.340 0.000 0.000 0.208 118 L C 1.273 178.187 176.870 0.074 0.000 1.095 118 L CA 1.014 55.879 54.840 0.043 0.000 0.770 118 L CB -0.498 41.577 42.059 0.027 0.000 0.914 118 L HN 0.418 nan 8.230 nan 0.000 0.439 119 D N 0.312 120.785 120.400 0.123 0.000 2.434 119 D HA -0.006 4.634 4.640 0.000 0.000 0.252 119 D C -1.538 174.853 176.300 0.151 0.000 1.185 119 D CA -1.208 52.893 54.000 0.168 0.000 0.886 119 D CB 1.186 42.158 40.800 0.288 0.000 1.148 119 D HN -0.146 nan 8.370 nan 0.000 0.483 120 P HA -0.240 nan 4.420 nan 0.000 0.218 120 P C 1.224 178.486 177.300 -0.062 0.000 1.152 120 P CA 0.761 63.866 63.100 0.008 0.000 0.857 120 P CB 0.204 31.904 31.700 0.000 0.000 0.787 121 V N -2.637 117.247 119.914 -0.049 0.000 2.667 121 V HA -0.143 3.977 4.120 0.000 0.000 0.252 121 V C 1.725 177.535 176.094 -0.473 0.000 1.065 121 V CA 1.585 63.734 62.300 -0.251 0.000 1.083 121 V CB -1.006 30.691 31.823 -0.210 0.000 0.692 121 V HN 0.049 nan 8.190 nan 0.000 0.468 122 F N -0.763 119.156 119.950 -0.051 0.000 2.717 122 F HA 0.231 4.758 4.527 0.000 0.000 0.295 122 F C 2.293 178.066 175.800 -0.044 0.000 1.117 122 F CA 0.173 58.210 58.000 0.061 0.000 1.361 122 F CB -0.157 38.962 39.000 0.199 0.000 1.112 122 F HN -0.126 nan 8.300 nan 0.000 0.594 123 R N 1.121 121.652 120.500 0.051 0.000 2.139 123 R HA -0.240 4.100 4.340 0.000 0.000 0.243 123 R C 1.853 178.104 176.300 -0.082 0.000 1.145 123 R CA 1.990 58.093 56.100 0.004 0.000 0.976 123 R CB -0.140 30.163 30.300 0.006 0.000 0.866 123 R HN 0.390 nan 8.270 nan 0.000 0.449 124 Q N -1.412 118.218 119.800 -0.282 0.000 2.364 124 Q HA -0.134 4.206 4.340 0.000 0.000 0.207 124 Q C 0.862 176.664 176.000 -0.329 0.000 0.970 124 Q CA 0.966 56.552 55.803 -0.362 0.000 0.888 124 Q CB -0.110 28.287 28.738 -0.568 0.000 0.951 124 Q HN 0.394 nan 8.270 nan 0.000 0.469 125 W N 0.050 121.240 121.300 -0.183 0.000 3.278 125 W HA 0.520 5.180 4.660 0.000 0.000 0.308 125 W C 1.736 178.179 176.519 -0.126 0.000 1.253 125 W CA -0.436 56.705 57.345 -0.341 0.000 1.759 125 W CB -0.297 28.817 29.460 -0.576 0.000 1.093 125 W HN 0.309 nan 8.180 nan 0.000 0.648 126 A N 1.825 124.722 122.820 0.129 0.000 1.927 126 A HA -0.203 4.117 4.320 0.000 0.000 0.220 126 A C -0.190 177.484 177.584 0.149 0.000 1.185 126 A CA 1.783 53.895 52.037 0.124 0.000 0.639 126 A CB -1.771 17.288 19.000 0.099 0.000 0.820 126 A HN 0.057 nan 8.150 nan 0.000 0.451 127 P HA -0.110 nan 4.420 nan 0.000 0.222 127 P C 0.937 178.250 177.300 0.021 0.000 1.147 127 P CA 1.169 64.252 63.100 -0.028 0.000 0.790 127 P CB -0.010 31.700 31.700 0.016 0.000 0.780 128 Q N -1.339 118.535 119.800 0.122 0.000 2.282 128 Q HA 0.224 4.564 4.340 0.000 0.000 0.206 128 Q C 0.226 176.422 176.000 0.326 0.000 0.878 128 Q CA -0.029 55.904 55.803 0.217 0.000 0.944 128 Q CB 0.436 29.327 28.738 0.256 0.000 1.100 128 Q HN 0.301 nan 8.270 nan 0.000 0.509 129 I N 1.280 122.032 120.570 0.302 0.000 2.378 129 I HA 0.309 4.479 4.170 0.000 0.000 0.291 129 I C -0.439 175.839 176.117 0.268 0.000 0.992 129 I CA -0.619 60.877 61.300 0.326 0.000 1.154 129 I CB 1.523 39.733 38.000 0.351 0.000 1.315 129 I HN -0.152 nan 8.210 nan 0.000 0.448 130 K N 7.365 127.849 120.400 0.139 0.000 2.397 130 K HA 0.583 4.903 4.320 0.000 0.000 0.253 130 K C -1.474 175.055 176.600 -0.118 0.000 0.932 130 K CA -0.624 55.630 56.287 -0.054 0.000 0.795 130 K CB 1.689 34.048 32.500 -0.236 0.000 1.159 130 K HN 0.556 nan 8.250 nan 0.000 0.424 131 L N 5.906 127.058 121.223 -0.119 0.000 2.312 131 L HA 0.529 4.869 4.340 0.000 0.000 0.281 131 L C -0.227 176.499 176.870 -0.239 0.000 1.070 131 L CA -0.824 53.933 54.840 -0.138 0.000 0.805 131 L CB 1.005 43.045 42.059 -0.031 0.000 1.174 131 L HN 0.576 nan 8.230 nan 0.000 0.434 132 I N 2.813 123.186 120.570 -0.328 0.000 2.534 132 I HA 0.337 4.507 4.170 0.000 0.000 0.288 132 I C -1.058 174.987 176.117 -0.119 0.000 1.077 132 I CA -0.535 60.589 61.300 -0.293 0.000 1.051 132 I CB 2.236 39.942 38.000 -0.490 0.000 1.234 132 I HN 0.612 nan 8.210 nan 0.000 0.425 133 D N 5.036 125.434 120.400 -0.004 0.000 2.744 133 D HA 0.231 4.871 4.640 0.000 0.000 0.304 133 D C 0.406 176.765 176.300 0.098 0.000 1.179 133 D CA -0.783 53.274 54.000 0.095 0.000 1.024 133 D CB 1.444 42.291 40.800 0.078 0.000 1.453 133 D HN 0.347 nan 8.370 nan 0.000 0.529 134 K N -0.884 119.586 120.400 0.117 0.000 2.113 134 K HA -0.177 4.143 4.320 0.000 0.000 0.208 134 K C 1.455 178.095 176.600 0.067 0.000 1.047 134 K CA 1.761 58.106 56.287 0.096 0.000 0.928 134 K CB 0.093 32.645 32.500 0.087 0.000 0.716 134 K HN 0.400 nan 8.250 nan 0.000 0.446 135 Q N -0.716 119.117 119.800 0.056 0.000 2.217 135 Q HA 0.155 4.495 4.340 0.000 0.000 0.217 135 Q C -0.525 175.502 176.000 0.045 0.000 0.844 135 Q CA -0.181 55.655 55.803 0.054 0.000 0.957 135 Q CB 0.931 29.702 28.738 0.055 0.000 1.127 135 Q HN 0.226 nan 8.270 nan 0.000 0.503 136 N N 0.403 119.117 118.700 0.023 0.000 2.357 136 N HA 0.348 5.088 4.740 0.000 0.000 0.284 136 N C -1.205 174.280 175.510 -0.040 0.000 1.236 136 N CA -0.312 52.736 53.050 -0.003 0.000 0.774 136 N CB 2.236 40.714 38.487 -0.015 0.000 1.534 136 N HN -0.046 nan 8.380 nan 0.000 0.478 137 S N -0.469 115.192 115.700 -0.065 0.000 2.614 137 S HA 0.622 5.092 4.470 0.000 0.000 0.288 137 S C -1.002 173.508 174.600 -0.150 0.000 1.137 137 S CA -0.575 57.556 58.200 -0.114 0.000 0.992 137 S CB 1.086 64.232 63.200 -0.091 0.000 1.026 137 S HN 0.229 nan 8.310 nan 0.000 0.486 138 V N 3.859 123.645 119.914 -0.215 0.000 2.540 138 V HA 0.668 4.788 4.120 0.000 0.000 0.302 138 V C -0.081 175.728 176.094 -0.474 0.000 1.035 138 V CA -0.696 61.404 62.300 -0.334 0.000 0.873 138 V CB 1.723 33.346 31.823 -0.333 0.000 0.992 138 V HN 0.964 nan 8.190 nan 0.000 0.428 139 R N 2.743 122.908 120.500 -0.559 0.000 2.795 139 R HA 0.753 5.093 4.340 0.000 0.000 0.275 139 R C -1.775 174.079 176.300 -0.744 0.000 0.981 139 R CA -0.585 55.188 56.100 -0.544 0.000 0.917 139 R CB 2.514 32.665 30.300 -0.249 0.000 1.202 139 R HN 0.558 nan 8.270 nan 0.000 0.469 140 F N 1.175 120.993 119.950 -0.220 0.000 2.522 140 F HA 0.572 5.099 4.527 0.000 0.000 0.324 140 F C -0.488 175.099 175.800 -0.355 0.000 1.077 140 F CA -0.655 57.279 58.000 -0.110 0.000 0.944 140 F CB 1.275 40.269 39.000 -0.010 0.000 1.175 140 F HN 0.253 nan 8.300 nan 0.000 0.468 141 F N 1.945 122.056 119.950 0.269 0.000 2.576 141 F HA 0.628 5.155 4.527 0.000 0.000 0.313 141 F C -0.516 175.596 175.800 0.520 0.000 1.078 141 F CA -0.900 57.252 58.000 0.254 0.000 0.921 141 F CB 1.651 40.761 39.000 0.185 0.000 1.232 141 F HN 0.132 nan 8.300 nan 0.000 0.459 142 L N 2.513 124.079 121.223 0.572 0.000 2.387 142 L HA 0.524 4.864 4.340 0.000 0.000 0.266 142 L C -2.331 174.673 176.870 0.223 0.000 1.059 142 L CA -2.150 52.949 54.840 0.432 0.000 0.801 142 L CB 1.241 43.444 42.059 0.240 0.000 1.223 142 L HN 0.278 nan 8.230 nan 0.000 0.456 143 P HA 0.075 nan 4.420 nan 0.000 0.261 143 P C -0.117 176.964 177.300 -0.365 0.000 1.173 143 P CA 0.548 63.208 63.100 -0.732 0.000 0.760 143 P CB 0.466 31.992 31.700 -0.290 0.000 0.783 144 G N 2.109 110.617 108.800 -0.486 0.000 2.344 144 G HA2 0.189 4.149 3.960 0.000 0.000 0.282 144 G HA3 0.189 4.149 3.960 0.000 0.000 0.282 144 G C -2.187 172.408 174.900 -0.508 0.000 1.281 144 G CA -0.644 44.210 45.100 -0.410 0.000 0.877 144 G HN 0.380 nan 8.290 nan 0.000 0.494 145 D N 0.260 120.174 120.400 -0.811 0.000 2.629 145 D HA 0.623 5.263 4.640 0.000 0.000 0.250 145 D C -1.270 174.462 176.300 -0.946 0.000 1.126 145 D CA 0.076 53.714 54.000 -0.603 0.000 0.852 145 D CB 1.961 42.568 40.800 -0.321 0.000 1.335 145 D HN 0.324 nan 8.370 nan 0.000 0.518 146 Y N -0.012 119.967 120.300 -0.535 0.000 2.634 146 Y HA 0.421 4.972 4.550 0.000 0.000 0.340 146 Y C -0.008 175.503 175.900 -0.649 0.000 1.058 146 Y CA -1.042 56.694 58.100 -0.608 0.000 1.081 146 Y CB 2.127 40.083 38.460 -0.840 0.000 1.295 146 Y HN 0.147 nan 8.280 nan 0.000 0.487 147 Q N 2.689 122.359 119.800 -0.217 0.000 2.274 147 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 147 Q C -1.708 174.289 176.000 -0.005 0.000 1.015 147 Q CA -0.635 54.989 55.803 -0.298 0.000 0.775 147 Q CB 1.848 30.344 28.738 -0.404 0.000 1.256 147 Q HN 0.731 nan 8.270 nan 0.000 0.442 148 I N -0.404 120.251 120.570 0.142 0.000 2.846 148 I HA 0.703 4.873 4.170 0.000 0.000 0.307 148 I C -0.752 175.529 176.117 0.274 0.000 1.053 148 I CA -0.852 60.618 61.300 0.284 0.000 1.050 148 I CB 2.569 40.838 38.000 0.447 0.000 1.239 148 I HN 0.350 nan 8.210 nan 0.000 0.439 149 T N 2.420 117.067 114.554 0.154 0.000 2.859 149 T HA 0.300 4.650 4.350 0.000 0.000 0.281 149 T C -0.263 174.247 174.700 -0.316 0.000 1.005 149 T CA -0.672 61.397 62.100 -0.051 0.000 1.025 149 T CB 1.481 70.318 68.868 -0.052 0.000 0.977 149 T HN 0.656 nan 8.240 nan 0.000 0.458 150 K N 2.057 121.891 120.400 -0.943 0.000 2.414 150 K HA 0.061 4.381 4.320 0.000 0.000 0.272 150 K C -0.235 176.097 176.600 -0.447 0.000 0.993 150 K CA 0.027 55.563 56.287 -1.251 0.000 0.964 150 K CB 0.477 32.133 32.500 -1.406 0.000 0.925 150 K HN 0.571 nan 8.250 nan 0.000 0.487 151 E N 2.390 122.435 120.200 -0.259 0.000 2.167 151 E HA 0.103 4.453 4.350 0.000 0.000 0.284 151 E C 0.708 177.237 176.600 -0.118 0.000 1.016 151 E CA -0.248 56.076 56.400 -0.127 0.000 0.817 151 E CB 1.344 31.010 29.700 -0.057 0.000 1.080 151 E HN 0.768 nan 8.360 nan 0.000 0.397 152 A N 4.592 127.353 122.820 -0.097 0.000 1.915 152 A HA -0.281 4.039 4.320 0.000 0.000 0.220 152 A C 1.642 179.190 177.584 -0.061 0.000 1.198 152 A CA 2.353 54.344 52.037 -0.077 0.000 0.647 152 A CB -0.374 18.594 19.000 -0.053 0.000 0.825 152 A HN 0.821 nan 8.150 nan 0.000 0.456 153 D N -1.566 118.808 120.400 -0.044 0.000 2.349 153 D HA 0.005 4.646 4.640 0.000 0.000 0.215 153 D C 0.063 176.342 176.300 -0.034 0.000 1.016 153 D CA 0.305 54.287 54.000 -0.030 0.000 0.870 153 D CB 0.020 40.813 40.800 -0.010 0.000 0.917 153 D HN 0.153 nan 8.370 nan 0.000 0.524 154 K N 0.846 121.219 120.400 -0.044 0.000 2.123 154 K HA 0.360 4.680 4.320 0.000 0.000 0.259 154 K C 0.878 177.419 176.600 -0.099 0.000 0.960 154 K CA -0.576 55.688 56.287 -0.039 0.000 0.872 154 K CB 2.429 34.932 32.500 0.005 0.000 1.079 154 K HN -0.074 nan 8.250 nan 0.000 0.440 155 R N 0.460 120.830 120.500 -0.216 0.000 2.257 155 R HA 0.137 4.477 4.340 0.000 0.000 0.195 155 R C -0.094 175.904 176.300 -0.504 0.000 0.921 155 R CA 0.399 56.221 56.100 -0.463 0.000 1.069 155 R CB 0.466 30.255 30.300 -0.851 0.000 1.115 155 R HN 0.452 nan 8.270 nan 0.000 0.571 156 Y N 0.190 120.541 120.300 0.085 0.000 2.457 156 Y HA 0.484 5.034 4.550 0.000 0.000 0.333 156 Y C -0.193 175.747 175.900 0.067 0.000 1.119 156 Y CA -0.879 57.270 58.100 0.081 0.000 1.143 156 Y CB 1.318 39.811 38.460 0.055 0.000 1.230 156 Y HN -0.150 nan 8.280 nan 0.000 0.469 157 L N 2.237 123.565 121.223 0.176 0.000 2.409 157 L HA 0.906 5.246 4.340 0.000 0.000 0.272 157 L C -1.338 175.480 176.870 -0.086 0.000 0.980 157 L CA -0.663 54.144 54.840 -0.055 0.000 0.826 157 L CB 1.466 43.361 42.059 -0.274 0.000 1.268 157 L HN 0.842 nan 8.230 nan 0.000 0.407 158 A N 4.147 126.823 122.820 -0.242 0.000 2.422 158 A HA 0.757 5.077 4.320 0.000 0.000 0.302 158 A C -1.724 175.630 177.584 -0.383 0.000 1.041 158 A CA -0.367 51.587 52.037 -0.138 0.000 0.708 158 A CB 1.226 20.211 19.000 -0.024 0.000 1.257 158 A HN 0.542 nan 8.150 nan 0.000 0.414 159 F N 1.441 121.378 119.950 -0.022 0.000 2.427 159 F HA 0.519 5.046 4.527 0.000 0.000 0.346 159 F C 0.146 175.966 175.800 0.034 0.000 1.120 159 F CA -0.497 57.446 58.000 -0.095 0.000 1.033 159 F CB 2.295 41.188 39.000 -0.179 0.000 1.126 159 F HN 0.221 nan 8.300 nan 0.000 0.462 160 V N 5.185 125.148 119.914 0.082 0.000 2.276 160 V HA 0.267 4.387 4.120 0.000 0.000 0.268 160 V C -2.311 173.813 176.094 0.051 0.000 1.032 160 V CA -1.835 60.512 62.300 0.079 0.000 0.810 160 V CB 0.641 32.494 31.823 0.050 0.000 1.060 160 V HN 0.476 nan 8.190 nan 0.000 0.446 161 P HA 0.194 nan 4.420 nan 0.000 0.271 161 P C -0.120 177.166 177.300 -0.023 0.000 1.233 161 P CA 0.257 63.342 63.100 -0.025 0.000 0.764 161 P CB 1.190 32.870 31.700 -0.033 0.000 0.825 167 L N 2.761 124.099 121.223 0.191 0.000 2.307 167 L HA 0.691 5.031 4.340 0.000 0.000 0.284 167 L C -0.549 176.337 176.870 0.025 0.000 1.023 167 L CA 0.183 55.091 54.840 0.112 0.000 0.810 167 L CB 1.642 43.690 42.059 -0.018 0.000 1.231 167 L HN 0.648 nan 8.230 nan 0.000 0.423 168 T N 6.625 121.201 114.554 0.037 0.000 2.815 168 T HA 0.521 4.871 4.350 0.000 0.000 0.289 168 T C -0.388 174.262 174.700 -0.083 0.000 1.000 168 T CA -0.188 61.897 62.100 -0.024 0.000 0.958 168 T CB 0.569 69.449 68.868 0.020 0.000 0.944 168 T HN 0.429 nan 8.240 nan 0.000 0.442 169 L N 6.418 127.527 121.223 -0.190 0.000 2.356 169 L HA 0.327 4.667 4.340 0.000 0.000 0.264 169 L C -1.380 175.409 176.870 -0.135 0.000 1.029 169 L CA -2.024 52.662 54.840 -0.257 0.000 0.897 169 L CB 1.750 43.520 42.059 -0.482 0.000 1.256 169 L HN 0.381 nan 8.230 nan 0.000 0.444 170 P HA -0.076 nan 4.420 nan 0.000 0.221 170 P C 0.047 177.330 177.300 -0.028 0.000 1.155 170 P CA 0.895 63.969 63.100 -0.043 0.000 0.812 170 P CB 0.292 31.970 31.700 -0.037 0.000 0.801 171 D N -1.547 118.857 120.400 0.007 0.000 2.952 171 D HA 0.300 4.940 4.640 0.000 0.000 0.373 171 D C -0.284 176.039 176.300 0.038 0.000 1.360 171 D CA -0.477 53.540 54.000 0.029 0.000 0.788 171 D CB -0.244 40.599 40.800 0.072 0.000 1.192 171 D HN 0.004 nan 8.370 nan 0.000 0.462 172 E N -0.514 119.679 120.200 -0.011 0.000 2.355 172 E HA 0.600 4.950 4.350 0.000 0.000 0.261 172 E C 1.607 178.158 176.600 -0.082 0.000 0.943 172 E CA -0.642 55.743 56.400 -0.024 0.000 0.806 172 E CB 1.000 30.686 29.700 -0.023 0.000 1.286 172 E HN -0.020 nan 8.360 nan 0.000 0.424 173 K N 0.219 120.534 120.400 -0.141 0.000 2.052 173 K HA -0.162 4.158 4.320 0.000 0.000 0.215 173 K C 0.164 176.464 176.600 -0.501 0.000 1.053 173 K CA 1.951 58.019 56.287 -0.365 0.000 0.934 173 K CB -1.045 31.139 32.500 -0.527 0.000 0.717 173 K HN 0.422 nan 8.250 nan 0.000 0.450 174 Y N 0.445 120.737 120.300 -0.015 0.000 2.352 174 Y HA 0.448 4.998 4.550 0.000 0.000 0.339 174 Y C 0.503 176.330 175.900 -0.120 0.000 0.992 174 Y CA -1.172 56.896 58.100 -0.054 0.000 1.100 174 Y CB 1.937 40.371 38.460 -0.043 0.000 1.192 174 Y HN 0.311 nan 8.280 nan 0.000 0.458 175 Q N 2.574 122.372 119.800 -0.003 0.000 2.240 175 Q HA 0.840 5.180 4.340 0.000 0.000 0.260 175 Q C -1.361 174.540 176.000 -0.165 0.000 1.018 175 Q CA -1.121 54.624 55.803 -0.098 0.000 0.898 175 Q CB 2.683 31.378 28.738 -0.072 0.000 1.301 175 Q HN 0.593 nan 8.270 nan 0.000 0.469 176 L N 0.562 121.667 121.223 -0.196 0.000 2.472 176 L HA 0.410 4.750 4.340 0.000 0.000 0.260 176 L C -1.596 175.198 176.870 -0.127 0.000 0.963 176 L CA -0.751 53.962 54.840 -0.211 0.000 0.829 176 L CB 2.473 44.326 42.059 -0.343 0.000 1.348 176 L HN 0.620 nan 8.230 nan 0.000 0.408 177 D N 2.359 122.711 120.400 -0.080 0.000 2.440 177 D HA 0.572 5.212 4.640 0.000 0.000 0.252 177 D C 0.374 176.673 176.300 -0.001 0.000 1.180 177 D CA 0.301 54.278 54.000 -0.039 0.000 0.894 177 D CB 1.492 42.271 40.800 -0.034 0.000 1.111 177 D HN 0.776 nan 8.370 nan 0.000 0.544 178 A N 2.632 125.470 122.820 0.031 0.000 2.783 178 A HA -0.023 4.297 4.320 0.000 0.000 0.292 178 A C 0.775 178.474 177.584 0.192 0.000 1.495 178 A CA 0.892 52.992 52.037 0.106 0.000 0.787 178 A CB -2.156 16.855 19.000 0.018 0.000 1.017 178 A HN 1.036 nan 8.150 nan 0.000 0.516 179 A N -0.728 122.159 122.820 0.113 0.000 2.440 179 A HA 0.529 4.849 4.320 0.000 0.000 0.251 179 A C -0.213 177.487 177.584 0.194 0.000 1.089 179 A CA 0.397 52.505 52.037 0.117 0.000 0.779 179 A CB 0.101 19.085 19.000 -0.027 0.000 1.022 179 A HN 1.548 nan 8.150 nan 0.000 0.492 180 Y N 2.452 122.785 120.300 0.055 0.000 2.387 180 Y HA 0.489 5.039 4.550 0.000 0.000 0.336 180 Y C 0.004 175.845 175.900 -0.097 0.000 1.067 180 Y CA -1.027 57.015 58.100 -0.097 0.000 1.114 180 Y CB 1.402 39.775 38.460 -0.145 0.000 1.208 180 Y HN 0.828 nan 8.280 nan 0.000 0.458 181 N N 2.759 120.934 118.700 -0.876 0.000 2.314 181 N HA 0.580 5.320 4.740 0.000 0.000 0.294 181 N C -0.787 173.964 175.510 -1.265 0.000 1.029 181 N CA -0.587 51.964 53.050 -0.831 0.000 0.845 181 N CB 2.145 40.349 38.487 -0.472 0.000 1.321 181 N HN 0.611 nan 8.380 nan 0.000 0.481 182 A N 1.082 123.255 122.820 -1.079 0.000 2.308 182 A HA 0.262 4.582 4.320 0.000 0.000 0.217 182 A C -0.723 176.629 177.584 -0.387 0.000 1.216 182 A CA 0.330 51.995 52.037 -0.620 0.000 0.864 182 A CB -0.712 18.191 19.000 -0.162 0.000 0.902 182 A HN 0.791 nan 8.150 nan 0.000 0.499 183 Y N -5.541 114.633 120.300 -0.210 0.000 2.741 183 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 183 Y C -3.479 172.315 175.900 -0.176 0.000 1.226 183 Y CA -3.734 54.266 58.100 -0.166 0.000 1.072 183 Y CB -0.270 38.112 38.460 -0.129 0.000 1.331 183 Y HN -0.174 nan 8.280 nan 0.000 0.453 184 P HA 0.289 nan 4.420 nan 0.000 0.262 184 P C -0.900 176.425 177.300 0.042 0.000 1.182 184 P CA 0.620 63.709 63.100 -0.019 0.000 0.761 184 P CB 0.595 32.241 31.700 -0.089 0.000 0.795 185 I N 1.376 121.912 120.570 -0.056 0.000 2.752 185 I HA 0.366 4.536 4.170 0.000 0.000 0.295 185 I C -1.030 174.972 176.117 -0.191 0.000 1.219 185 I CA -0.646 60.555 61.300 -0.165 0.000 1.030 185 I CB 1.999 39.797 38.000 -0.337 0.000 1.259 185 I HN 0.124 nan 8.210 nan 0.000 0.423 186 S N 6.479 122.036 115.700 -0.239 0.000 2.532 186 S HA 0.401 4.871 4.470 0.000 0.000 0.318 186 S C -1.347 173.140 174.600 -0.190 0.000 1.083 186 S CA -0.460 57.660 58.200 -0.133 0.000 1.131 186 S CB 0.137 63.302 63.200 -0.058 0.000 0.973 186 S HN 0.529 nan 8.310 nan 0.000 0.468 187 W N 4.969 126.274 121.300 0.008 0.000 1.836 187 W HA 0.483 5.144 4.660 0.000 0.000 0.449 187 W C 0.915 177.440 176.519 0.011 0.000 0.787 187 W CA -0.636 56.713 57.345 0.008 0.000 1.729 187 W CB -0.334 29.150 29.460 0.041 0.000 1.802 187 W HN 0.779 nan 8.180 nan 0.000 0.257 188 A N 1.365 124.254 122.820 0.116 0.000 2.296 188 A HA 0.488 4.808 4.320 0.000 0.000 0.264 188 A C 1.148 178.788 177.584 0.092 0.000 1.097 188 A CA 0.035 52.112 52.037 0.066 0.000 0.811 188 A CB 0.189 19.178 19.000 -0.018 0.000 1.072 188 A HN 0.623 nan 8.150 nan 0.000 0.495 189 S N -0.120 115.626 115.700 0.078 0.000 3.749 189 S HA -0.135 4.335 4.470 0.000 0.000 0.348 189 S C 0.146 174.941 174.600 0.325 0.000 1.045 189 S CA 0.855 59.143 58.200 0.147 0.000 1.051 189 S CB -1.803 61.434 63.200 0.062 0.000 0.898 189 S HN 0.966 nan 8.310 nan 0.000 0.472 190 N N 1.466 120.358 118.700 0.321 0.000 2.604 190 N HA 0.774 5.514 4.740 0.000 0.000 0.297 190 N C -0.081 175.572 175.510 0.239 0.000 1.266 190 N CA 0.735 54.018 53.050 0.388 0.000 0.961 190 N CB 1.448 40.142 38.487 0.344 0.000 1.166 190 N HN 0.635 nan 8.380 nan 0.000 0.601 191 E N -0.391 119.881 120.200 0.120 0.000 2.390 191 E HA 0.454 4.804 4.350 0.000 0.000 0.280 191 E C -1.387 175.243 176.600 0.049 0.000 0.992 191 E CA -0.694 55.765 56.400 0.099 0.000 0.790 191 E CB 0.271 30.035 29.700 0.107 0.000 1.248 191 E HN 0.399 nan 8.360 nan 0.000 0.447 192 F N 1.103 121.082 119.950 0.048 0.000 2.496 192 F HA 0.401 4.928 4.527 0.000 0.000 0.344 192 F C 1.650 177.465 175.800 0.025 0.000 1.155 192 F CA 0.816 58.849 58.000 0.055 0.000 1.302 192 F CB 1.868 40.894 39.000 0.044 0.000 1.159 192 F HN 0.369 nan 8.300 nan 0.000 0.595 193 S N 2.109 117.942 115.700 0.223 0.000 2.921 193 S HA 0.569 5.039 4.470 0.000 0.000 0.244 193 S C 0.272 174.956 174.600 0.141 0.000 1.291 193 S CA 0.286 58.559 58.200 0.121 0.000 1.010 193 S CB -0.890 62.353 63.200 0.073 0.000 1.255 193 S HN 1.199 nan 8.310 nan 0.000 0.492 194 G N 4.988 113.860 108.800 0.120 0.000 2.709 194 G HA2 -0.290 3.670 3.960 0.000 0.000 0.228 194 G HA3 -0.290 3.670 3.960 0.000 0.000 0.228 194 G C 0.473 175.406 174.900 0.055 0.000 1.215 194 G CA 0.167 45.314 45.100 0.078 0.000 1.003 194 G HN 0.736 nan 8.290 nan 0.000 0.584 195 N N -0.349 118.372 118.700 0.036 0.000 2.349 195 N HA 0.283 5.023 4.740 0.000 0.000 0.180 195 N C 1.161 176.634 175.510 -0.060 0.000 1.024 195 N CA 1.466 54.490 53.050 -0.042 0.000 0.869 195 N CB 0.132 38.606 38.487 -0.022 0.000 1.022 195 N HN 0.972 nan 8.380 nan 0.000 0.433 196 T N -2.892 111.724 114.554 0.105 0.000 2.883 196 T HA 0.795 5.145 4.350 0.000 0.000 0.284 196 T C -0.116 174.837 174.700 0.423 0.000 1.041 196 T CA -0.773 61.446 62.100 0.198 0.000 1.007 196 T CB 1.917 70.849 68.868 0.106 0.000 1.220 196 T HN 0.231 nan 8.240 nan 0.000 0.552 197 G N -0.584 108.446 108.800 0.384 0.000 2.718 197 G HA2 0.606 4.566 3.960 0.000 0.000 0.295 197 G HA3 0.606 4.566 3.960 0.000 0.000 0.295 197 G C -1.677 173.314 174.900 0.151 0.000 1.421 197 G CA -0.732 44.573 45.100 0.343 0.000 0.902 197 G HN 0.847 nan 8.290 nan 0.000 0.501 198 H N -0.482 118.707 119.070 0.198 0.000 2.771 198 H HA 0.753 5.309 4.556 0.000 0.000 0.367 198 H C -0.900 174.538 175.328 0.183 0.000 1.172 198 H CA -0.274 55.828 56.048 0.091 0.000 1.186 198 H CB 2.563 32.329 29.762 0.006 0.000 1.790 198 H HN 0.672 nan 8.280 nan 0.000 0.556 199 F N -0.979 119.047 119.950 0.127 0.000 2.765 199 F HA 0.419 4.946 4.527 0.000 0.000 0.313 199 F C -1.563 174.322 175.800 0.141 0.000 1.136 199 F CA -0.964 57.053 58.000 0.028 0.000 0.952 199 F CB 1.019 39.961 39.000 -0.098 0.000 1.268 199 F HN 0.483 nan 8.300 nan 0.000 0.441 200 S N 1.656 117.546 115.700 0.315 0.000 2.541 200 S HA 0.936 5.406 4.470 0.000 0.000 0.271 200 S C -1.452 173.431 174.600 0.472 0.000 1.133 200 S CA -0.671 57.698 58.200 0.281 0.000 0.876 200 S CB 2.395 65.625 63.200 0.051 0.000 1.105 200 S HN 1.727 nan 8.310 nan 0.000 0.470 201 F N -0.309 119.762 119.950 0.201 0.000 2.654 201 F HA 0.728 5.255 4.527 0.000 0.000 0.308 201 F C -0.173 175.731 175.800 0.175 0.000 1.108 201 F CA -1.108 57.007 58.000 0.193 0.000 0.957 201 F CB 0.830 39.964 39.000 0.223 0.000 1.309 201 F HN 0.550 nan 8.300 nan 0.000 0.446 202 D N 0.535 121.076 120.400 0.234 0.000 2.369 202 D HA 0.567 5.207 4.640 0.000 0.000 0.211 202 D C 0.091 176.474 176.300 0.138 0.000 1.077 202 D CA 0.506 54.573 54.000 0.111 0.000 0.842 202 D CB 0.653 41.554 40.800 0.169 0.000 0.947 202 D HN 0.920 nan 8.370 nan 0.000 0.509 203 A N -1.188 121.797 122.820 0.275 0.000 2.566 203 A HA 0.670 4.990 4.320 0.000 0.000 0.290 203 A C 0.559 178.369 177.584 0.377 0.000 1.071 203 A CA -0.195 51.994 52.037 0.254 0.000 0.658 203 A CB 0.713 19.831 19.000 0.197 0.000 1.285 203 A HN 0.805 nan 8.150 nan 0.000 0.427 204 G N -1.482 107.472 108.800 0.256 0.000 2.552 204 G HA2 0.209 4.169 3.960 0.000 0.000 0.265 204 G HA3 0.209 4.169 3.960 0.000 0.000 0.265 204 G C -0.234 174.872 174.900 0.343 0.000 1.234 204 G CA 0.194 45.433 45.100 0.231 0.000 0.944 204 G HN 2.040 nan 8.290 nan 0.000 0.568 205 V N 0.197 120.268 119.914 0.261 0.000 2.623 205 V HA 0.623 4.743 4.120 0.000 0.000 0.304 205 V C -0.311 175.867 176.094 0.140 0.000 1.054 205 V CA -0.418 62.055 62.300 0.289 0.000 0.882 205 V CB 1.534 33.484 31.823 0.213 0.000 1.002 205 V HN 1.047 nan 8.190 nan 0.000 0.424 206 L N 4.614 125.858 121.223 0.036 0.000 2.296 206 L HA 0.915 5.255 4.340 0.000 0.000 0.286 206 L C 0.262 177.194 176.870 0.103 0.000 1.023 206 L CA -0.030 54.708 54.840 -0.170 0.000 0.812 206 L CB 1.318 42.889 42.059 -0.813 0.000 1.223 206 L HN 0.796 nan 8.230 nan 0.000 0.421 207 A N 5.074 127.934 122.820 0.067 0.000 2.305 207 A HA 0.747 5.067 4.320 0.000 0.000 0.322 207 A C -1.070 176.425 177.584 -0.149 0.000 1.187 207 A CA -0.528 51.496 52.037 -0.021 0.000 0.825 207 A CB 1.083 20.110 19.000 0.045 0.000 1.164 207 A HN 0.526 nan 8.150 nan 0.000 0.498 208 V N 4.068 123.851 119.914 -0.217 0.000 2.409 208 V HA 0.404 4.524 4.120 0.000 0.000 0.291 208 V C -0.410 175.508 176.094 -0.294 0.000 1.020 208 V CA -0.125 61.962 62.300 -0.356 0.000 0.848 208 V CB 1.180 32.801 31.823 -0.337 0.000 0.990 208 V HN 0.739 nan 8.190 nan 0.000 0.430 209 I N 4.593 124.986 120.570 -0.296 0.000 2.389 209 I HA 0.448 4.618 4.170 0.000 0.000 0.288 209 I C -0.235 175.810 176.117 -0.119 0.000 0.999 209 I CA -0.431 60.761 61.300 -0.180 0.000 1.129 209 I CB 1.806 39.732 38.000 -0.123 0.000 1.288 209 I HN 0.536 nan 8.210 nan 0.000 0.444 210 Q N 5.310 125.080 119.800 -0.050 0.000 2.325 210 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 210 Q C -0.659 175.372 176.000 0.051 0.000 0.968 210 Q CA -0.513 55.312 55.803 0.038 0.000 0.877 210 Q CB 2.440 31.222 28.738 0.074 0.000 1.253 210 Q HN 0.827 nan 8.270 nan 0.000 0.448 211 S N 2.523 118.297 115.700 0.124 0.000 2.704 211 S HA 0.881 5.351 4.470 0.000 0.000 0.296 211 S C -0.702 174.048 174.600 0.249 0.000 1.138 211 S CA -0.977 57.314 58.200 0.152 0.000 0.875 211 S CB 2.425 65.706 63.200 0.135 0.000 1.151 211 S HN 0.755 nan 8.310 nan 0.000 0.500 212 R N -0.277 120.359 120.500 0.226 0.000 2.766 212 R HA 0.597 4.937 4.340 0.000 0.000 0.270 212 R C -1.796 174.641 176.300 0.227 0.000 1.035 212 R CA -0.921 55.319 56.100 0.234 0.000 0.911 212 R CB 0.445 30.795 30.300 0.083 0.000 1.243 212 R HN 0.569 nan 8.270 nan 0.000 0.460 213 D N -0.436 120.098 120.400 0.223 0.000 2.387 213 D HA 0.384 5.024 4.640 0.000 0.000 0.251 213 D C -0.440 175.912 176.300 0.088 0.000 1.141 213 D CA 0.284 54.372 54.000 0.147 0.000 0.987 213 D CB 1.294 42.187 40.800 0.155 0.000 1.116 213 D HN 0.665 nan 8.370 nan 0.000 0.491 214 D N 0.000 120.437 120.400 0.062 0.000 6.856 214 D HA 0.000 4.640 4.640 0.000 0.000 0.175 214 D CA 0.000 54.027 54.000 0.045 0.000 0.868 214 D CB 0.000 40.823 40.800 0.038 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683