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 2fs8_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.300 61.300 0.000 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 17 V N 4.229 124.151 119.914 0.013 0.000 2.370 17 V HA 0.672 4.792 4.120 -0.001 0.000 0.279 17 V C 1.105 177.203 176.094 0.006 0.000 1.029 17 V CA 0.451 62.759 62.300 0.013 0.000 0.870 17 V CB 1.159 32.988 31.823 0.010 0.000 0.984 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.617 112.424 108.800 0.012 0.000 2.160 18 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.244 18 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.244 18 G C 0.419 175.329 174.900 0.017 0.000 1.022 18 G CA 0.223 45.328 45.100 0.009 0.000 0.741 18 G HN 1.277 nan 8.290 nan 0.000 0.508 19 G N -0.984 107.834 108.800 0.030 0.000 2.890 19 G HA2 0.849 4.808 3.960 -0.001 0.000 0.189 19 G HA3 0.849 4.808 3.960 -0.001 0.000 0.189 19 G C -0.160 174.781 174.900 0.069 0.000 1.342 19 G CA 0.217 45.353 45.100 0.060 0.000 1.026 19 G HN 1.167 nan 8.290 nan 0.000 0.579 20 Q N -1.357 118.498 119.800 0.091 0.000 2.511 20 Q HA 0.517 4.857 4.340 -0.001 0.000 0.289 20 Q C -1.057 174.978 176.000 0.059 0.000 1.021 20 Q CA -0.893 54.954 55.803 0.074 0.000 0.785 20 Q CB 2.061 30.854 28.738 0.091 0.000 1.472 20 Q HN 0.503 nan 8.270 nan 0.000 0.411 21 E N 0.293 120.515 120.200 0.037 0.000 2.413 21 E HA 0.322 4.671 4.350 -0.001 0.000 0.263 21 E C -0.853 175.753 176.600 0.010 0.000 1.015 21 E CA -0.028 56.377 56.400 0.009 0.000 0.916 21 E CB 0.679 30.385 29.700 0.010 0.000 0.947 21 E HN 0.576 nan 8.360 nan 0.000 0.440 22 A N 5.456 128.271 122.820 -0.009 0.000 2.327 22 A HA 0.424 4.744 4.320 -0.001 0.000 0.283 22 A C -2.316 175.219 177.584 -0.082 0.000 1.127 22 A CA -1.443 50.595 52.037 0.002 0.000 0.810 22 A CB 0.432 19.503 19.000 0.120 0.000 1.066 22 A HN 0.484 nan 8.150 nan 0.000 0.492 23 P HA 0.147 nan 4.420 nan 0.000 0.269 23 P C 0.460 177.655 177.300 -0.175 0.000 1.215 23 P CA -0.261 62.747 63.100 -0.154 0.000 0.780 23 P CB 0.484 32.064 31.700 -0.200 0.000 0.898 24 R N 0.901 121.348 120.500 -0.088 0.000 2.193 24 R HA -0.091 4.248 4.340 -0.001 0.000 0.229 24 R C 1.679 177.947 176.300 -0.053 0.000 1.110 24 R CA 1.761 57.856 56.100 -0.009 0.000 0.988 24 R CB -0.733 29.609 30.300 0.070 0.000 0.871 24 R HN 0.560 nan 8.270 nan 0.000 0.458 25 S N 0.105 115.711 115.700 -0.157 0.000 2.593 25 S HA 0.088 4.558 4.470 -0.001 0.000 0.217 25 S C 0.442 174.766 174.600 -0.459 0.000 0.966 25 S CA -0.084 57.989 58.200 -0.212 0.000 0.914 25 S CB 0.171 63.270 63.200 -0.168 0.000 0.776 25 S HN 0.114 nan 8.310 nan 0.000 0.523 26 K N 0.213 120.209 120.400 -0.674 0.000 2.166 26 K HA 0.403 4.722 4.320 -0.001 0.000 0.245 26 K C -1.069 174.795 176.600 -1.227 0.000 0.967 26 K CA -0.903 54.651 56.287 -1.221 0.000 0.863 26 K CB 0.802 32.252 32.500 -1.749 0.000 1.107 26 K HN 0.411 nan 8.250 nan 0.000 0.436 27 W N -0.065 120.602 121.300 -1.055 0.000 5.432 27 W HA -0.103 4.556 4.660 -0.001 0.000 0.413 27 W C -1.953 173.772 176.519 -1.323 0.000 1.618 27 W CA -0.871 55.622 57.345 -1.420 0.000 0.942 27 W CB -1.638 27.320 29.460 -0.836 0.000 2.830 27 W HN 0.544 nan 8.180 nan 0.000 1.362 28 P HA -0.175 nan 4.420 nan 0.000 0.226 28 P C 1.231 178.215 177.300 -0.527 0.000 1.153 28 P CA 2.119 64.718 63.100 -0.835 0.000 0.777 28 P CB -0.200 30.920 31.700 -0.967 0.000 0.794 29 W N -1.203 119.974 121.300 -0.206 0.000 3.077 29 W HA 0.336 4.996 4.660 -0.001 0.000 0.266 29 W C 0.510 177.013 176.519 -0.028 0.000 1.300 29 W CA -0.409 56.879 57.345 -0.095 0.000 1.586 29 W CB -1.535 27.892 29.460 -0.055 0.000 1.103 29 W HN -0.180 nan 8.180 nan 0.000 0.652 30 Q N 2.912 122.721 119.800 0.015 0.000 2.300 30 Q HA 0.298 4.637 4.340 -0.001 0.000 0.280 30 Q C -0.132 175.971 176.000 0.172 0.000 1.033 30 Q CA 0.133 55.995 55.803 0.098 0.000 0.903 30 Q CB 0.995 29.674 28.738 -0.097 0.000 1.195 30 Q HN 0.275 nan 8.270 nan 0.000 0.386 31 V N 0.437 120.493 119.914 0.236 0.000 3.141 31 V HA 0.892 5.012 4.120 -0.001 0.000 0.312 31 V C -0.926 175.364 176.094 0.327 0.000 1.157 31 V CA -0.612 61.829 62.300 0.235 0.000 1.041 31 V CB 2.165 34.065 31.823 0.128 0.000 1.071 31 V HN 0.705 nan 8.190 nan 0.000 0.441 32 S N 1.517 117.298 115.700 0.135 0.000 2.532 32 S HA 0.731 5.200 4.470 -0.001 0.000 0.299 32 S C -0.915 173.631 174.600 -0.089 0.000 1.105 32 S CA -0.745 57.488 58.200 0.055 0.000 1.018 32 S CB 0.877 63.897 63.200 -0.299 0.000 1.021 32 S HN 0.828 nan 8.310 nan 0.000 0.483 33 L N 5.282 126.327 121.223 -0.297 0.000 2.289 33 L HA 0.647 4.987 4.340 -0.001 0.000 0.285 33 L C 0.219 176.881 176.870 -0.347 0.000 1.049 33 L CA -0.880 53.725 54.840 -0.391 0.000 0.804 33 L CB 0.898 42.521 42.059 -0.726 0.000 1.195 33 L HN 0.505 nan 8.230 nan 0.000 0.428 34 R N 2.565 123.146 120.500 0.136 0.000 2.670 34 R HA 0.586 4.926 4.340 -0.001 0.000 0.289 34 R C -0.959 175.769 176.300 0.713 0.000 0.965 34 R CA -0.787 55.572 56.100 0.431 0.000 0.899 34 R CB 2.659 33.217 30.300 0.429 0.000 1.173 34 R HN 0.363 nan 8.270 nan 0.000 0.456 35 V N 2.533 122.792 119.914 0.576 0.000 2.513 35 V HA 0.225 4.344 4.120 -0.001 0.000 0.299 35 V C -0.557 175.499 176.094 -0.062 0.000 1.035 35 V CA -0.801 61.639 62.300 0.233 0.000 0.889 35 V CB 1.419 33.157 31.823 -0.143 0.000 0.988 35 V HN 0.767 nan 8.190 nan 0.000 0.440 36 H N 6.440 125.186 119.070 -0.540 0.000 3.091 36 H HA 0.230 4.785 4.556 -0.001 0.000 0.289 36 H C -0.089 174.839 175.328 -0.668 0.000 0.995 36 H CA 0.455 55.782 56.048 -1.203 0.000 1.461 36 H CB -0.248 28.884 29.762 -1.050 0.000 1.510 36 H HN 0.700 nan 8.280 nan 0.000 0.546 37 Y N 1.806 121.942 120.300 -0.273 0.000 2.952 37 Y HA -0.199 4.351 4.550 -0.001 0.000 0.352 37 Y C -0.213 175.590 175.900 -0.161 0.000 1.275 37 Y CA -0.674 57.328 58.100 -0.165 0.000 1.455 37 Y CB 0.024 38.429 38.460 -0.091 0.000 1.319 37 Y HN 0.609 nan 8.280 nan 0.000 0.668 38 W N 4.008 125.420 121.300 0.188 0.000 2.510 38 W HA 0.272 4.932 4.660 -0.001 0.000 0.388 38 W C 0.282 176.939 176.519 0.231 0.000 1.092 38 W CA -0.417 57.020 57.345 0.154 0.000 1.562 38 W CB 0.094 29.681 29.460 0.211 0.000 1.603 38 W HN 0.480 nan 8.180 nan 0.000 0.396 39 M N 2.962 122.598 119.600 0.060 0.000 2.235 39 M HA 0.167 4.646 4.480 -0.001 0.000 0.351 39 M C 0.130 176.637 176.300 0.346 0.000 1.178 39 M CA -0.532 54.857 55.300 0.149 0.000 1.143 39 M CB 0.613 33.017 32.600 -0.326 0.000 1.530 39 M HN 0.397 nan 8.290 nan 0.000 0.461 40 H N 4.513 123.741 119.070 0.264 0.000 2.767 40 H HA 0.231 4.786 4.556 -0.001 0.000 0.316 40 H C -0.369 175.019 175.328 0.101 0.000 1.059 40 H CA 0.214 56.276 56.048 0.024 0.000 1.461 40 H CB 0.366 30.007 29.762 -0.202 0.000 1.475 40 H HN 0.619 nan 8.280 nan 0.000 0.531 41 F N 1.066 120.779 119.950 -0.395 0.000 2.778 41 F HA 0.434 4.960 4.527 -0.001 0.000 0.314 41 F C -0.290 175.297 175.800 -0.354 0.000 1.073 41 F CA -0.717 57.130 58.000 -0.253 0.000 1.218 41 F CB -0.024 38.904 39.000 -0.120 0.000 1.037 41 F HN 0.423 nan 8.300 nan 0.000 0.594 42 c N 0.414 118.225 118.600 -1.315 0.000 3.321 42 c HA 0.790 5.359 4.570 -0.001 0.000 0.329 42 c C 0.615 174.381 174.090 -0.540 0.000 1.394 42 c CA -0.549 55.336 56.329 -0.741 0.000 1.291 42 c CB 1.215 43.390 42.510 -0.559 0.000 1.606 42 c HN 0.671 nan 8.230 nan 0.000 0.463 43 G N -0.292 108.431 108.800 -0.128 0.000 2.552 43 G HA2 0.802 4.761 3.960 -0.001 0.000 0.318 43 G HA3 0.802 4.761 3.960 -0.001 0.000 0.318 43 G C -0.291 174.611 174.900 0.003 0.000 1.240 43 G CA 0.243 45.389 45.100 0.077 0.000 1.002 43 G HN 1.401 nan 8.290 nan 0.000 0.493 44 G N -1.541 107.306 108.800 0.078 0.000 2.548 44 G HA2 0.682 4.642 3.960 -0.001 0.000 0.301 44 G HA3 0.682 4.642 3.960 -0.001 0.000 0.301 44 G C -0.996 173.978 174.900 0.123 0.000 1.349 44 G CA 0.319 45.459 45.100 0.067 0.000 0.792 44 G HN 1.592 nan 8.290 nan 0.000 0.481 45 S N -1.251 114.527 115.700 0.129 0.000 2.536 45 S HA 0.618 5.087 4.470 -0.001 0.000 0.271 45 S C -1.388 173.318 174.600 0.177 0.000 1.134 45 S CA -0.662 57.647 58.200 0.181 0.000 0.897 45 S CB 1.894 65.172 63.200 0.130 0.000 1.094 45 S HN 1.184 nan 8.310 nan 0.000 0.473 46 L N 3.451 124.805 121.223 0.218 0.000 2.278 46 L HA 0.534 4.873 4.340 -0.001 0.000 0.287 46 L C 0.620 177.618 176.870 0.214 0.000 1.072 46 L CA -0.311 54.654 54.840 0.208 0.000 0.819 46 L CB 0.339 42.513 42.059 0.190 0.000 1.176 46 L HN 0.848 nan 8.230 nan 0.000 0.435 47 I N 0.972 121.679 120.570 0.229 0.000 4.018 47 I HA 0.408 4.577 4.170 -0.001 0.000 0.337 47 I C -0.118 176.181 176.117 0.304 0.000 1.327 47 I CA -0.373 61.054 61.300 0.212 0.000 1.100 47 I CB -0.082 38.019 38.000 0.168 0.000 1.025 47 I HN 0.696 nan 8.210 nan 0.000 0.396 48 H N -0.168 119.036 119.070 0.224 0.000 3.094 48 H HA 0.278 4.834 4.556 -0.001 0.000 0.335 48 H C -2.688 172.776 175.328 0.228 0.000 1.254 48 H CA -0.767 55.426 56.048 0.241 0.000 1.240 48 H CB 1.705 31.665 29.762 0.329 0.000 1.936 48 H HN -0.357 nan 8.280 nan 0.000 0.536 49 P HA -0.155 nan 4.420 nan 0.000 0.219 49 P C 0.433 177.833 177.300 0.167 0.000 1.144 49 P CA 1.520 64.626 63.100 0.010 0.000 0.806 49 P CB 0.248 31.871 31.700 -0.129 0.000 0.771 50 Q N -4.027 116.043 119.800 0.450 0.000 2.164 50 Q HA 0.092 4.432 4.340 -0.001 0.000 0.226 50 Q C -0.586 175.258 176.000 -0.260 0.000 0.813 50 Q CA -0.128 55.718 55.803 0.072 0.000 0.978 50 Q CB 0.491 29.215 28.738 -0.023 0.000 1.149 50 Q HN 0.248 nan 8.270 nan 0.000 0.489 51 W N 0.087 121.500 121.300 0.188 0.000 2.844 51 W HA 0.566 5.225 4.660 -0.001 0.000 0.340 51 W C -0.717 175.860 176.519 0.097 0.000 1.093 51 W CA -0.647 56.757 57.345 0.097 0.000 1.212 51 W CB 1.369 30.858 29.460 0.049 0.000 1.422 51 W HN -0.377 nan 8.180 nan 0.000 0.515 52 V N 3.826 123.918 119.914 0.298 0.000 2.588 52 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 52 V C -1.019 175.194 176.094 0.198 0.000 1.042 52 V CA -1.066 61.355 62.300 0.200 0.000 0.877 52 V CB 1.681 33.572 31.823 0.114 0.000 0.996 52 V HN 0.389 nan 8.190 nan 0.000 0.425 53 L N 4.441 125.759 121.223 0.159 0.000 2.309 53 L HA 0.891 5.231 4.340 -0.001 0.000 0.282 53 L C -0.043 176.876 176.870 0.082 0.000 1.036 53 L CA 0.976 55.895 54.840 0.132 0.000 0.806 53 L CB 1.801 43.930 42.059 0.117 0.000 1.220 53 L HN 0.862 nan 8.230 nan 0.000 0.429 54 T N 2.912 117.498 114.554 0.053 0.000 2.671 54 T HA 0.787 5.137 4.350 -0.001 0.000 0.300 54 T C -1.300 173.356 174.700 -0.074 0.000 1.238 54 T CA -0.076 62.016 62.100 -0.012 0.000 1.020 54 T CB 1.073 69.922 68.868 -0.031 0.000 1.503 54 T HN 0.883 nan 8.240 nan 0.000 0.497 55 A N 0.672 123.393 122.820 -0.164 0.000 2.363 55 A HA 0.694 5.013 4.320 -0.001 0.000 0.270 55 A C 1.505 178.846 177.584 -0.404 0.000 1.121 55 A CA 0.300 52.168 52.037 -0.282 0.000 0.800 55 A CB 0.151 18.913 19.000 -0.398 0.000 1.052 55 A HN 1.216 nan 8.150 nan 0.000 0.493 56 A N 1.320 123.802 122.820 -0.562 0.000 1.972 56 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 56 A C 1.781 178.834 177.584 -0.883 0.000 1.169 56 A CA 1.746 53.277 52.037 -0.843 0.000 0.635 56 A CB -0.937 17.215 19.000 -1.412 0.000 0.810 56 A HN 1.084 nan 8.150 nan 0.000 0.446 57 H N -2.046 116.624 119.070 -0.668 0.000 2.524 57 H HA -0.047 4.509 4.556 -0.001 0.000 0.282 57 H C 1.830 177.148 175.328 -0.017 0.000 1.016 57 H CA 1.263 57.236 56.048 -0.126 0.000 1.270 57 H CB -0.695 29.139 29.762 0.119 0.000 1.394 57 H HN 0.414 nan 8.280 nan 0.000 0.568 58 c N 1.522 119.864 118.600 -0.429 0.000 2.435 58 c HA 0.068 4.638 4.570 -0.001 0.000 0.279 58 c C 1.568 175.704 174.090 0.077 0.000 1.321 58 c CA 0.533 56.803 56.329 -0.097 0.000 1.752 58 c CB -0.510 41.943 42.510 -0.095 0.000 1.959 58 c HN 0.547 nan 8.230 nan 0.000 0.500 59 V N -2.047 117.862 119.914 -0.009 0.000 3.046 59 V HA 0.473 4.593 4.120 -0.001 0.000 0.316 59 V C -0.376 175.724 176.094 0.009 0.000 1.104 59 V CA -0.951 61.354 62.300 0.009 0.000 1.006 59 V CB 0.844 32.690 31.823 0.038 0.000 1.058 59 V HN 0.161 nan 8.190 nan 0.000 0.440 60 D N 0.868 121.266 120.400 -0.004 0.000 4.723 60 D HA -0.146 4.494 4.640 -0.001 0.000 0.184 60 D C 1.124 177.436 176.300 0.021 0.000 1.137 60 D CA 0.936 54.940 54.000 0.007 0.000 0.724 60 D CB 0.337 41.138 40.800 0.002 0.000 1.242 60 D HN 0.665 nan 8.370 nan 0.000 0.678 61 L N 4.161 125.398 121.223 0.024 0.000 2.043 61 L HA -0.257 4.082 4.340 -0.001 0.000 0.212 61 L C 2.657 179.560 176.870 0.054 0.000 1.075 61 L CA 1.643 56.502 54.840 0.033 0.000 0.752 61 L CB -0.424 41.645 42.059 0.016 0.000 0.891 61 L HN 0.554 nan 8.230 nan 0.000 0.432 62 A N -0.097 122.750 122.820 0.045 0.000 2.024 62 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 62 A C 2.312 179.979 177.584 0.139 0.000 1.164 62 A CA 1.699 53.772 52.037 0.061 0.000 0.643 62 A CB -0.619 18.397 19.000 0.026 0.000 0.806 62 A HN 0.425 nan 8.150 nan 0.000 0.451 63 A N -1.760 121.133 122.820 0.120 0.000 2.238 63 A HA 0.457 4.777 4.320 -0.001 0.000 0.208 63 A C 0.566 178.349 177.584 0.331 0.000 1.177 63 A CA 0.277 52.409 52.037 0.159 0.000 0.804 63 A CB -0.390 18.637 19.000 0.044 0.000 0.823 63 A HN 0.594 nan 8.150 nan 0.000 0.482 64 L N -0.042 121.372 121.223 0.317 0.000 2.346 64 L HA 0.689 5.028 4.340 -0.001 0.000 0.274 64 L C -0.564 176.445 176.870 0.231 0.000 1.007 64 L CA -0.449 54.591 54.840 0.332 0.000 0.818 64 L CB 1.416 43.589 42.059 0.189 0.000 1.284 64 L HN 0.138 nan 8.230 nan 0.000 0.424 65 R N 3.278 123.898 120.500 0.200 0.000 2.740 65 R HA 0.719 5.058 4.340 -0.001 0.000 0.273 65 R C -1.748 174.539 176.300 -0.021 0.000 0.998 65 R CA -0.847 55.201 56.100 -0.086 0.000 0.900 65 R CB 2.283 32.249 30.300 -0.558 0.000 1.223 65 R HN 0.465 nan 8.270 nan 0.000 0.466 66 V N 2.021 121.886 119.914 -0.081 0.000 2.495 66 V HA 0.303 4.422 4.120 -0.001 0.000 0.298 66 V C -0.495 175.552 176.094 -0.079 0.000 1.031 66 V CA -0.756 61.511 62.300 -0.056 0.000 0.871 66 V CB 1.871 33.672 31.823 -0.036 0.000 0.988 66 V HN 0.609 nan 8.190 nan 0.000 0.432 67 Q N 3.908 123.668 119.800 -0.068 0.000 2.331 67 Q HA 0.589 4.929 4.340 -0.001 0.000 0.267 67 Q C -1.190 174.793 176.000 -0.027 0.000 1.006 67 Q CA -0.412 55.346 55.803 -0.075 0.000 0.818 67 Q CB 1.603 30.263 28.738 -0.129 0.000 1.276 67 Q HN 0.527 nan 8.270 nan 0.000 0.450 68 L N 2.243 123.463 121.223 -0.005 0.000 2.475 68 L HA 0.367 4.707 4.340 -0.001 0.000 0.250 68 L C 0.658 177.565 176.870 0.061 0.000 1.224 68 L CA 0.161 55.021 54.840 0.034 0.000 0.821 68 L CB 0.090 42.166 42.059 0.029 0.000 1.141 68 L HN 0.773 nan 8.230 nan 0.000 0.494 69 R N 1.274 121.810 120.500 0.060 0.000 2.478 69 R HA -0.072 4.268 4.340 -0.001 0.000 0.281 69 R C -0.496 175.880 176.300 0.127 0.000 0.939 69 R CA 0.761 56.906 56.100 0.075 0.000 1.120 69 R CB 0.047 30.264 30.300 -0.140 0.000 0.885 69 R HN 0.597 nan 8.270 nan 0.000 0.415 70 E N 2.240 122.585 120.200 0.241 0.000 2.292 70 E HA 0.005 4.354 4.350 -0.001 0.000 0.272 70 E C -0.368 176.410 176.600 0.298 0.000 0.881 70 E CA -0.559 55.975 56.400 0.224 0.000 0.754 70 E CB 1.946 31.694 29.700 0.081 0.000 1.201 70 E HN 0.523 nan 8.360 nan 0.000 0.425 71 Q N 1.203 121.144 119.800 0.234 0.000 2.123 71 Q HA -0.014 4.325 4.340 -0.001 0.000 0.199 71 Q C -0.507 175.426 176.000 -0.111 0.000 0.966 71 Q CA 1.670 57.522 55.803 0.082 0.000 0.845 71 Q CB 0.212 29.022 28.738 0.121 0.000 0.907 71 Q HN 0.441 nan 8.270 nan 0.000 0.439 72 H N -0.802 118.435 119.070 0.278 0.000 2.823 72 H HA 0.339 4.895 4.556 -0.001 0.000 0.332 72 H C -1.003 174.415 175.328 0.151 0.000 0.980 72 H CA -0.668 55.527 56.048 0.245 0.000 1.286 72 H CB 1.020 30.849 29.762 0.112 0.000 1.541 72 H HN 0.059 nan 8.280 nan 0.000 0.521 73 L N 3.936 125.175 121.223 0.026 0.000 2.628 73 L HA -0.258 4.081 4.340 -0.001 0.000 0.292 73 L C 0.317 177.118 176.870 -0.115 0.000 1.250 73 L CA 0.952 55.485 54.840 -0.512 0.000 0.892 73 L CB -0.047 41.379 42.059 -1.054 0.000 1.138 73 L HN 0.970 nan 8.230 nan 0.000 0.502 74 Y N 0.585 120.890 120.300 0.008 0.000 4.543 74 Y HA -0.382 4.168 4.550 -0.001 0.000 0.303 74 Y C 0.526 176.531 175.900 0.175 0.000 1.054 74 Y CA 1.154 59.307 58.100 0.088 0.000 1.902 74 Y CB -2.261 36.250 38.460 0.084 0.000 1.052 74 Y HN 0.583 nan 8.280 nan 0.000 0.448 80 D N 1.909 122.310 120.400 0.001 0.000 2.458 80 D HA 0.083 4.722 4.640 -0.001 0.000 0.243 80 D C 0.372 176.652 176.300 -0.033 0.000 1.146 80 D CA 0.738 54.736 54.000 -0.005 0.000 0.877 80 D CB 0.665 41.492 40.800 0.046 0.000 1.176 80 D HN 0.104 nan 8.370 nan 0.000 0.461 81 Q N 1.974 121.742 119.800 -0.053 0.000 3.394 81 Q HA 0.224 4.564 4.340 -0.001 0.000 0.285 81 Q C -0.504 175.439 176.000 -0.095 0.000 0.866 81 Q CA -0.363 55.401 55.803 -0.064 0.000 0.844 81 Q CB 0.750 29.462 28.738 -0.045 0.000 1.472 81 Q HN 0.325 nan 8.270 nan 0.000 0.401 82 L N 1.582 122.716 121.223 -0.148 0.000 2.525 82 L HA 0.142 4.482 4.340 -0.001 0.000 0.278 82 L C -0.048 176.701 176.870 -0.201 0.000 1.218 82 L CA 0.435 55.143 54.840 -0.220 0.000 0.878 82 L CB 0.073 41.884 42.059 -0.414 0.000 1.127 82 L HN 0.323 nan 8.230 nan 0.000 0.492 83 L N 5.367 126.486 121.223 -0.173 0.000 2.313 83 L HA 0.487 4.826 4.340 -0.001 0.000 0.283 83 L C -2.021 174.759 176.870 -0.150 0.000 1.013 83 L CA -1.983 52.775 54.840 -0.136 0.000 0.816 83 L CB 1.854 43.859 42.059 -0.089 0.000 1.236 83 L HN 0.409 nan 8.230 nan 0.000 0.419 84 P HA 0.142 nan 4.420 nan 0.000 0.274 84 P C -0.864 176.381 177.300 -0.091 0.000 1.237 84 P CA -0.275 62.754 63.100 -0.119 0.000 0.793 84 P CB 1.760 33.400 31.700 -0.101 0.000 0.977 85 V N 1.538 121.411 119.914 -0.068 0.000 2.555 85 V HA 0.184 4.304 4.120 -0.001 0.000 0.302 85 V C 1.501 177.554 176.094 -0.069 0.000 1.038 85 V CA 0.077 62.334 62.300 -0.072 0.000 0.887 85 V CB 1.464 33.265 31.823 -0.037 0.000 0.991 85 V HN 0.762 nan 8.190 nan 0.000 0.434 86 S N 4.023 119.660 115.700 -0.104 0.000 2.497 86 S HA 0.335 4.804 4.470 -0.001 0.000 0.221 86 S C 0.698 175.256 174.600 -0.071 0.000 1.037 86 S CA -0.180 57.969 58.200 -0.085 0.000 0.920 86 S CB 0.339 63.477 63.200 -0.104 0.000 0.800 86 S HN 0.651 nan 8.310 nan 0.000 0.505 87 R N 0.072 120.513 120.500 -0.099 0.000 2.698 87 R HA 0.556 4.895 4.340 -0.001 0.000 0.275 87 R C -1.788 174.490 176.300 -0.036 0.000 1.001 87 R CA -0.683 55.383 56.100 -0.056 0.000 0.896 87 R CB 1.679 31.947 30.300 -0.053 0.000 1.218 87 R HN 0.186 nan 8.270 nan 0.000 0.462 88 I N 4.403 124.975 120.570 0.004 0.000 2.382 88 I HA 0.400 4.570 4.170 -0.001 0.000 0.286 88 I C -0.298 175.839 176.117 0.034 0.000 1.002 88 I CA -0.502 60.814 61.300 0.027 0.000 1.135 88 I CB 1.534 39.555 38.000 0.034 0.000 1.288 88 I HN 0.522 nan 8.210 nan 0.000 0.448 89 I N 7.029 127.623 120.570 0.041 0.000 2.382 89 I HA 0.383 4.552 4.170 -0.001 0.000 0.285 89 I C -0.337 175.888 176.117 0.180 0.000 1.007 89 I CA -0.736 60.571 61.300 0.012 0.000 1.142 89 I CB 1.881 39.703 38.000 -0.296 0.000 1.289 89 I HN 0.099 nan 8.210 nan 0.000 0.453 90 V N 4.938 124.955 119.914 0.172 0.000 2.483 90 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 90 V C 0.368 176.524 176.094 0.103 0.000 1.035 90 V CA -0.798 61.575 62.300 0.121 0.000 0.896 90 V CB 1.543 33.407 31.823 0.069 0.000 0.986 90 V HN 0.596 nan 8.190 nan 0.000 0.447 91 H N 8.316 127.179 119.070 -0.344 0.000 3.107 91 H HA 0.037 4.592 4.556 -0.001 0.000 0.301 91 H C -1.390 173.827 175.328 -0.185 0.000 0.981 91 H CA -1.275 54.368 56.048 -0.674 0.000 1.443 91 H CB 1.503 30.569 29.762 -1.160 0.000 1.479 91 H HN 0.416 nan 8.280 nan 0.000 0.564 92 P HA -0.179 nan 4.420 nan 0.000 0.220 92 P C 0.989 178.420 177.300 0.218 0.000 1.144 92 P CA 1.028 64.210 63.100 0.137 0.000 0.800 92 P CB 0.442 32.191 31.700 0.081 0.000 0.772 93 Q N -1.457 118.572 119.800 0.382 0.000 2.444 93 Q HA 0.050 4.389 4.340 -0.001 0.000 0.206 93 Q C 0.515 176.584 176.000 0.114 0.000 0.948 93 Q CA -0.051 55.864 55.803 0.187 0.000 0.946 93 Q CB -0.362 28.435 28.738 0.099 0.000 1.027 93 Q HN 0.320 nan 8.270 nan 0.000 0.513 94 F N -0.107 119.839 119.950 -0.006 0.000 2.399 94 F HA 0.133 4.660 4.527 -0.001 0.000 0.342 94 F C 0.497 176.335 175.800 0.063 0.000 1.106 94 F CA -0.205 57.772 58.000 -0.039 0.000 1.196 94 F CB 0.562 39.504 39.000 -0.098 0.000 1.163 94 F HN -0.081 nan 8.300 nan 0.000 0.547 95 Y N 2.150 121.684 120.300 -1.276 0.000 3.032 95 Y HA 0.186 4.735 4.550 -0.001 0.000 0.232 95 Y C -0.120 175.013 175.900 -1.278 0.000 1.099 95 Y CA 0.847 58.319 58.100 -1.047 0.000 1.328 95 Y CB 0.174 38.357 38.460 -0.461 0.000 1.432 95 Y HN 0.613 nan 8.280 nan 0.000 0.433 96 T N -1.351 112.592 114.554 -1.018 0.000 2.909 96 T HA 0.662 5.011 4.350 -0.001 0.000 0.299 96 T C 0.777 175.311 174.700 -0.277 0.000 1.073 96 T CA -0.272 61.455 62.100 -0.620 0.000 0.999 96 T CB 1.728 70.376 68.868 -0.367 0.000 1.098 96 T HN 0.300 nan 8.240 nan 0.000 0.477 97 A N 1.319 124.086 122.820 -0.087 0.000 1.933 97 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 97 A C 2.243 179.563 177.584 -0.441 0.000 1.175 97 A CA 1.371 53.373 52.037 -0.058 0.000 0.628 97 A CB -0.814 18.114 19.000 -0.120 0.000 0.814 97 A HN 0.898 nan 8.150 nan 0.000 0.444 98 Q N -0.481 118.864 119.800 -0.759 0.000 2.224 98 Q HA -0.041 4.298 4.340 -0.001 0.000 0.203 98 Q C 1.940 177.677 176.000 -0.437 0.000 0.970 98 Q CA 1.175 56.383 55.803 -0.992 0.000 0.865 98 Q CB -0.329 27.846 28.738 -0.938 0.000 0.922 98 Q HN 0.747 nan 8.270 nan 0.000 0.445 99 I N 0.071 120.473 120.570 -0.281 0.000 2.400 99 I HA 0.001 4.170 4.170 -0.001 0.000 0.248 99 I C 1.169 177.233 176.117 -0.089 0.000 1.109 99 I CA 0.987 62.193 61.300 -0.156 0.000 1.425 99 I CB 0.080 38.003 38.000 -0.129 0.000 1.094 99 I HN 0.281 nan 8.210 nan 0.000 0.425 100 G N -0.709 108.060 108.800 -0.051 0.000 2.343 100 G HA2 0.268 4.228 3.960 -0.001 0.000 0.465 100 G HA3 0.268 4.228 3.960 -0.001 0.000 0.465 100 G C 0.109 175.029 174.900 0.033 0.000 1.282 100 G CA -0.423 44.682 45.100 0.008 0.000 0.996 100 G HN 0.784 nan 8.290 nan 0.000 0.521 101 A N -1.156 121.626 122.820 -0.064 0.000 2.925 101 A HA -0.082 4.237 4.320 -0.001 0.000 0.265 101 A C 0.648 178.031 177.584 -0.336 0.000 1.419 101 A CA 1.937 53.730 52.037 -0.407 0.000 0.807 101 A CB -1.704 17.037 19.000 -0.432 0.000 1.043 101 A HN 2.256 nan 8.150 nan 0.000 0.600 102 D N 0.046 120.352 120.400 -0.157 0.000 2.671 102 D HA 0.482 5.122 4.640 -0.001 0.000 0.228 102 D C -0.148 175.950 176.300 -0.336 0.000 1.102 102 D CA 0.662 54.528 54.000 -0.223 0.000 1.044 102 D CB -0.461 40.372 40.800 0.055 0.000 1.113 102 D HN 0.636 nan 8.370 nan 0.000 0.480 103 I N 0.738 121.012 120.570 -0.492 0.000 2.802 103 I HA 0.693 4.862 4.170 -0.001 0.000 0.298 103 I C -1.525 174.417 176.117 -0.292 0.000 1.176 103 I CA -0.618 60.467 61.300 -0.359 0.000 1.025 103 I CB 1.770 39.528 38.000 -0.404 0.000 1.243 103 I HN 0.220 nan 8.210 nan 0.000 0.424 104 A N 6.609 129.413 122.820 -0.028 0.000 2.612 104 A HA 0.816 5.136 4.320 -0.001 0.000 0.293 104 A C -2.187 175.544 177.584 0.246 0.000 1.075 104 A CA -0.534 51.592 52.037 0.148 0.000 0.680 104 A CB 1.616 20.602 19.000 -0.023 0.000 1.279 104 A HN 0.585 nan 8.150 nan 0.000 0.411 105 L N 0.736 122.114 121.223 0.259 0.000 2.365 105 L HA 0.617 4.956 4.340 -0.001 0.000 0.273 105 L C -1.456 175.535 176.870 0.202 0.000 1.000 105 L CA -0.854 54.119 54.840 0.222 0.000 0.819 105 L CB 1.888 44.018 42.059 0.118 0.000 1.284 105 L HN 0.545 nan 8.230 nan 0.000 0.418 106 L N 2.829 124.173 121.223 0.201 0.000 2.325 106 L HA 0.411 4.751 4.340 -0.001 0.000 0.281 106 L C -0.142 176.658 176.870 -0.117 0.000 1.004 106 L CA -0.135 54.737 54.840 0.054 0.000 0.823 106 L CB 1.686 43.767 42.059 0.036 0.000 1.236 106 L HN 0.510 nan 8.230 nan 0.000 0.415 107 E N 3.698 123.666 120.200 -0.386 0.000 2.156 107 E HA 0.476 4.826 4.350 -0.001 0.000 0.279 107 E C -0.960 175.359 176.600 -0.468 0.000 0.965 107 E CA -0.596 55.272 56.400 -0.886 0.000 0.789 107 E CB 0.948 29.898 29.700 -1.250 0.000 1.098 107 E HN 0.495 nan 8.360 nan 0.000 0.397 108 L N 3.800 124.773 121.223 -0.417 0.000 2.453 108 L HA 0.155 4.495 4.340 -0.001 0.000 0.261 108 L C 1.327 178.073 176.870 -0.207 0.000 1.179 108 L CA -0.109 54.594 54.840 -0.228 0.000 0.813 108 L CB 0.657 42.625 42.059 -0.152 0.000 1.110 108 L HN 0.739 nan 8.230 nan 0.000 0.466 109 E N 0.130 120.248 120.200 -0.136 0.000 2.285 109 E HA -0.072 4.278 4.350 -0.001 0.000 0.194 109 E C -0.226 176.324 176.600 -0.083 0.000 0.997 109 E CA 0.701 57.038 56.400 -0.104 0.000 0.845 109 E CB 0.362 30.016 29.700 -0.078 0.000 0.782 109 E HN 0.394 nan 8.360 nan 0.000 0.491 110 E N -0.061 120.092 120.200 -0.078 0.000 2.331 110 E HA 0.223 4.572 4.350 -0.001 0.000 0.275 110 E C -2.673 173.903 176.600 -0.039 0.000 0.895 110 E CA -2.601 53.770 56.400 -0.049 0.000 0.753 110 E CB 1.875 31.552 29.700 -0.039 0.000 1.216 110 E HN -0.200 nan 8.360 nan 0.000 0.434 111 P HA 0.096 nan 4.420 nan 0.000 0.271 111 P C -0.519 176.785 177.300 0.007 0.000 1.218 111 P CA -0.311 62.796 63.100 0.013 0.000 0.780 111 P CB 0.830 32.550 31.700 0.034 0.000 0.901 112 V N 3.511 123.435 119.914 0.017 0.000 2.567 112 V HA 0.176 4.296 4.120 -0.001 0.000 0.289 112 V C 0.648 176.755 176.094 0.021 0.000 1.049 112 V CA -0.384 61.927 62.300 0.018 0.000 0.969 112 V CB 1.029 32.871 31.823 0.032 0.000 0.995 112 V HN 0.441 nan 8.190 nan 0.000 0.471 113 K N 3.576 123.989 120.400 0.022 0.000 2.316 113 K HA 0.363 4.683 4.320 -0.001 0.000 0.289 113 K C -0.415 176.210 176.600 0.042 0.000 1.070 113 K CA -0.089 56.213 56.287 0.024 0.000 0.928 113 K CB 1.015 33.526 32.500 0.019 0.000 1.039 113 K HN 0.573 nan 8.250 nan 0.000 0.480 114 V N 0.598 120.541 119.914 0.048 0.000 2.785 114 V HA 0.819 4.939 4.120 -0.001 0.000 0.300 114 V C 0.089 176.229 176.094 0.077 0.000 1.062 114 V CA -0.400 61.950 62.300 0.082 0.000 1.029 114 V CB 1.445 33.330 31.823 0.103 0.000 1.024 114 V HN 0.828 nan 8.190 nan 0.000 0.477 115 S N 1.272 117.041 115.700 0.115 0.000 2.752 115 S HA 0.429 4.899 4.470 -0.001 0.000 0.284 115 S C 0.782 175.479 174.600 0.161 0.000 1.189 115 S CA -0.010 58.249 58.200 0.097 0.000 0.835 115 S CB 0.881 64.134 63.200 0.089 0.000 1.192 115 S HN 1.881 nan 8.310 nan 0.000 0.506 116 S N -0.411 115.364 115.700 0.126 0.000 2.481 116 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 116 S C 1.321 176.032 174.600 0.185 0.000 0.996 116 S CA 1.550 59.844 58.200 0.156 0.000 0.942 116 S CB -0.768 62.474 63.200 0.069 0.000 0.768 116 S HN 0.871 nan 8.310 nan 0.000 0.520 117 H N 0.311 119.408 119.070 0.045 0.000 2.582 117 H HA 0.459 5.014 4.556 -0.001 0.000 0.269 117 H C -0.352 174.947 175.328 -0.048 0.000 0.962 117 H CA 0.701 56.732 56.048 -0.028 0.000 1.230 117 H CB 0.580 30.325 29.762 -0.029 0.000 1.445 117 H HN 0.249 nan 8.280 nan 0.000 0.528 118 V N 4.042 123.982 119.914 0.044 0.000 2.501 118 V HA 0.266 4.385 4.120 -0.001 0.000 0.277 118 V C -0.844 175.306 176.094 0.095 0.000 1.004 118 V CA -0.640 61.648 62.300 -0.021 0.000 0.862 118 V CB 0.837 32.683 31.823 0.038 0.000 1.035 118 V HN 0.553 nan 8.190 nan 0.000 0.448 119 H N 1.455 120.548 119.070 0.038 0.000 2.943 119 H HA 0.654 5.209 4.556 -0.001 0.000 0.323 119 H C -0.247 175.207 175.328 0.210 0.000 1.296 119 H CA -0.274 55.837 56.048 0.104 0.000 1.155 119 H CB 1.809 31.628 29.762 0.096 0.000 1.882 119 H HN 0.460 nan 8.280 nan 0.000 0.553 120 T N -1.040 113.744 114.554 0.383 0.000 2.849 120 T HA 0.386 4.735 4.350 -0.001 0.000 0.284 120 T C 0.211 175.150 174.700 0.399 0.000 1.004 120 T CA -0.629 61.667 62.100 0.326 0.000 1.021 120 T CB 1.335 70.342 68.868 0.231 0.000 1.013 120 T HN 0.418 nan 8.240 nan 0.000 0.527 121 V N 1.222 121.244 119.914 0.181 0.000 2.612 121 V HA 0.516 4.635 4.120 -0.001 0.000 0.301 121 V C 0.146 176.198 176.094 -0.071 0.000 1.046 121 V CA -0.547 61.641 62.300 -0.187 0.000 0.946 121 V CB 1.784 33.094 31.823 -0.854 0.000 1.003 121 V HN 1.195 nan 8.190 nan 0.000 0.459 122 T N 7.614 122.125 114.554 -0.072 0.000 2.780 122 T HA 0.446 4.795 4.350 -0.001 0.000 0.294 122 T C -0.101 174.607 174.700 0.015 0.000 0.949 122 T CA -0.086 62.032 62.100 0.030 0.000 1.074 122 T CB 0.498 69.416 68.868 0.083 0.000 0.910 122 T HN 0.502 nan 8.240 nan 0.000 0.501 123 L N 5.921 127.181 121.223 0.062 0.000 2.375 123 L HA 0.396 4.735 4.340 -0.001 0.000 0.271 123 L C -1.539 175.402 176.870 0.118 0.000 1.107 123 L CA -2.101 52.787 54.840 0.079 0.000 0.806 123 L CB 0.676 42.788 42.059 0.088 0.000 1.146 123 L HN 0.404 nan 8.230 nan 0.000 0.447 124 P HA 0.227 nan 4.420 nan 0.000 0.274 124 P C -2.694 174.677 177.300 0.118 0.000 1.237 124 P CA -1.484 61.721 63.100 0.176 0.000 0.793 124 P CB 0.153 32.060 31.700 0.344 0.000 0.977 125 P HA 0.086 nan 4.420 nan 0.000 0.275 125 P C 0.647 177.967 177.300 0.034 0.000 1.228 125 P CA -0.175 62.952 63.100 0.045 0.000 0.786 125 P CB 0.509 32.214 31.700 0.008 0.000 0.927 126 A N 2.896 125.742 122.820 0.043 0.000 2.148 126 A HA -0.187 4.133 4.320 -0.001 0.000 0.222 126 A C 1.894 179.475 177.584 -0.004 0.000 1.161 126 A CA 2.164 54.219 52.037 0.029 0.000 0.662 126 A CB -1.311 17.704 19.000 0.025 0.000 0.799 126 A HN 0.664 nan 8.150 nan 0.000 0.466 127 S N -1.236 114.448 115.700 -0.026 0.000 2.556 127 S HA 0.195 4.665 4.470 -0.001 0.000 0.216 127 S C 0.426 174.963 174.600 -0.105 0.000 0.970 127 S CA 0.105 58.274 58.200 -0.052 0.000 0.912 127 S CB -0.059 63.112 63.200 -0.047 0.000 0.790 127 S HN 0.430 nan 8.310 nan 0.000 0.504 128 E N 1.937 122.044 120.200 -0.155 0.000 2.415 128 E HA 0.235 4.585 4.350 -0.001 0.000 0.263 128 E C 0.878 177.235 176.600 -0.404 0.000 0.995 128 E CA 0.341 56.515 56.400 -0.377 0.000 0.915 128 E CB 0.988 30.362 29.700 -0.544 0.000 0.951 128 E HN 0.172 nan 8.360 nan 0.000 0.449 129 T N 3.263 117.549 114.554 -0.445 0.000 3.018 129 T HA 0.099 4.449 4.350 -0.001 0.000 0.246 129 T C -0.349 174.296 174.700 -0.091 0.000 1.026 129 T CA 0.196 62.177 62.100 -0.197 0.000 1.081 129 T CB -0.180 68.633 68.868 -0.092 0.000 0.970 129 T HN 0.524 nan 8.240 nan 0.000 0.475 130 F N 1.976 121.926 119.950 -0.001 0.000 2.685 130 F HA -0.092 4.435 4.527 -0.001 0.000 0.336 130 F C -2.212 173.580 175.800 -0.013 0.000 1.061 130 F CA -0.548 57.446 58.000 -0.010 0.000 1.118 130 F CB -2.018 36.973 39.000 -0.015 0.000 1.436 130 F HN 0.213 nan 8.300 nan 0.000 0.816 131 P HA 0.252 nan 4.420 nan 0.000 0.274 131 P C -2.422 174.909 177.300 0.051 0.000 1.246 131 P CA -1.390 61.744 63.100 0.056 0.000 0.795 131 P CB 0.617 32.330 31.700 0.021 0.000 1.006 132 P HA 0.067 nan 4.420 nan 0.000 0.265 132 P C 0.982 178.289 177.300 0.012 0.000 1.187 132 P CA 1.437 64.545 63.100 0.014 0.000 0.766 132 P CB -0.246 31.457 31.700 0.006 0.000 0.820 133 G N 0.954 109.756 108.800 0.003 0.000 2.179 133 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 133 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 133 G C 0.050 174.956 174.900 0.011 0.000 0.990 133 G CA -0.146 44.955 45.100 0.002 0.000 0.646 133 G HN 0.529 nan 8.290 nan 0.000 0.517 134 M N 1.778 121.394 119.600 0.026 0.000 2.250 134 M HA 0.610 5.090 4.480 -0.001 0.000 0.344 134 M C -2.309 174.013 176.300 0.037 0.000 1.150 134 M CA -2.368 52.962 55.300 0.049 0.000 1.147 134 M CB 0.646 33.313 32.600 0.111 0.000 1.498 134 M HN -0.063 nan 8.290 nan 0.000 0.461 135 P HA 0.283 nan 4.420 nan 0.000 0.284 135 P C -1.369 176.029 177.300 0.163 0.000 1.343 135 P CA -0.278 62.874 63.100 0.088 0.000 0.826 135 P CB 0.225 32.008 31.700 0.138 0.000 0.956 136 c N 3.426 122.058 118.600 0.053 0.000 2.707 136 c HA 0.674 5.243 4.570 -0.001 0.000 0.313 136 c C -0.868 173.208 174.090 -0.023 0.000 1.209 136 c CA -0.442 55.961 56.329 0.124 0.000 1.635 136 c CB 1.048 43.529 42.510 -0.049 0.000 2.206 136 c HN 0.555 nan 8.230 nan 0.000 0.485 137 W N 0.438 121.776 121.300 0.064 0.000 3.033 137 W HA 0.724 5.384 4.660 -0.001 0.000 0.336 137 W C -0.650 175.721 176.519 -0.247 0.000 1.173 137 W CA -0.680 56.619 57.345 -0.077 0.000 1.185 137 W CB 1.280 30.685 29.460 -0.091 0.000 1.425 137 W HN 0.458 nan 8.180 nan 0.000 0.536 138 V N 2.644 122.532 119.914 -0.044 0.000 2.709 138 V HA 0.844 4.963 4.120 -0.001 0.000 0.308 138 V C -0.575 175.389 176.094 -0.217 0.000 1.062 138 V CA -0.479 61.753 62.300 -0.114 0.000 0.901 138 V CB 1.844 33.679 31.823 0.019 0.000 1.003 138 V HN 0.625 nan 8.190 nan 0.000 0.425 139 T N 2.382 116.742 114.554 -0.323 0.000 2.901 139 T HA 1.016 5.365 4.350 -0.001 0.000 0.293 139 T C -0.111 174.382 174.700 -0.344 0.000 1.084 139 T CA -0.284 61.556 62.100 -0.433 0.000 1.008 139 T CB 1.811 70.202 68.868 -0.796 0.000 1.170 139 T HN 1.901 nan 8.240 nan 0.000 0.509 140 G N -0.672 107.847 108.800 -0.469 0.000 2.337 140 G HA2 0.307 4.266 3.960 -0.001 0.000 0.298 140 G HA3 0.307 4.266 3.960 -0.001 0.000 0.298 140 G C -1.348 173.255 174.900 -0.495 0.000 1.335 140 G CA -0.843 43.982 45.100 -0.458 0.000 0.875 140 G HN 0.691 nan 8.290 nan 0.000 0.579 141 W N 1.298 122.539 121.300 -0.098 0.000 3.067 141 W HA 0.428 5.088 4.660 -0.001 0.000 0.417 141 W C 1.053 177.547 176.519 -0.042 0.000 1.029 141 W CA -0.133 57.121 57.345 -0.152 0.000 1.992 141 W CB 0.757 29.931 29.460 -0.478 0.000 1.122 141 W HN 0.827 nan 8.180 nan 0.000 0.681 142 G N 0.801 109.702 108.800 0.169 0.000 2.621 142 G HA2 0.082 4.041 3.960 -0.001 0.000 0.271 142 G HA3 0.082 4.041 3.960 -0.001 0.000 0.271 142 G C -0.146 174.837 174.900 0.137 0.000 1.236 142 G CA -0.410 44.792 45.100 0.170 0.000 0.958 142 G HN -0.152 nan 8.290 nan 0.000 0.512 143 D N -0.646 119.830 120.400 0.127 0.000 2.478 143 D HA 0.043 4.682 4.640 -0.001 0.000 0.234 143 D C 1.663 178.012 176.300 0.082 0.000 1.154 143 D CA 0.057 54.123 54.000 0.110 0.000 0.874 143 D CB 1.500 42.356 40.800 0.094 0.000 1.198 143 D HN 0.206 nan 8.370 nan 0.000 0.455 144 V N -1.764 118.197 119.914 0.079 0.000 3.623 144 V HA 0.162 4.282 4.120 -0.001 0.000 0.271 144 V C 0.532 176.653 176.094 0.045 0.000 1.248 144 V CA 0.550 62.885 62.300 0.058 0.000 1.156 144 V CB -0.148 31.711 31.823 0.060 0.000 0.870 144 V HN 0.424 nan 8.190 nan 0.000 0.453 145 D N -0.751 119.678 120.400 0.048 0.000 2.808 145 D HA 0.121 4.761 4.640 -0.001 0.000 0.294 145 D C -1.276 175.049 176.300 0.041 0.000 1.278 145 D CA -0.637 53.385 54.000 0.037 0.000 0.756 145 D CB 1.208 42.027 40.800 0.032 0.000 1.271 145 D HN 0.101 nan 8.370 nan 0.000 0.425 146 N N 2.026 120.746 118.700 0.033 0.000 2.374 146 N HA 0.104 4.844 4.740 -0.001 0.000 0.269 146 N C 0.228 175.762 175.510 0.040 0.000 1.310 146 N CA 1.111 54.181 53.050 0.034 0.000 0.877 146 N CB 0.226 38.728 38.487 0.025 0.000 1.096 146 N HN 0.604 nan 8.380 nan 0.000 0.484 150 R N 1.624 122.191 120.500 0.111 0.000 2.738 150 R HA 0.220 4.559 4.340 -0.001 0.000 0.268 150 R C 0.705 177.113 176.300 0.179 0.000 1.062 150 R CA -0.507 55.684 56.100 0.151 0.000 1.158 150 R CB -0.038 30.366 30.300 0.174 0.000 1.046 150 R HN 0.494 nan 8.270 nan 0.000 0.493 151 L N 3.238 124.599 121.223 0.230 0.000 2.440 151 L HA 0.124 4.464 4.340 -0.001 0.000 0.184 151 L C -0.891 176.188 176.870 0.348 0.000 1.111 151 L CA -0.281 54.719 54.840 0.266 0.000 0.910 151 L CB -0.642 41.612 42.059 0.324 0.000 1.455 151 L HN 0.569 nan 8.230 nan 0.000 0.523 152 P HA -0.245 nan 4.420 nan 0.000 0.250 152 P C -0.617 176.602 177.300 -0.136 0.000 1.217 152 P CA 0.539 63.384 63.100 -0.425 0.000 0.762 152 P CB -1.029 30.466 31.700 -0.341 0.000 0.953 153 F N -2.867 117.212 119.950 0.215 0.000 2.563 153 F HA -0.125 4.401 4.527 -0.001 0.000 0.351 153 F C -1.864 174.119 175.800 0.306 0.000 1.086 153 F CA -0.850 57.295 58.000 0.242 0.000 1.174 153 F CB -2.716 36.398 39.000 0.189 0.000 1.590 153 F HN 0.197 nan 8.300 nan 0.000 0.808 154 P HA 0.372 nan 4.420 nan 0.000 0.281 154 P C -0.168 177.165 177.300 0.054 0.000 1.249 154 P CA -0.596 62.549 63.100 0.074 0.000 0.810 154 P CB 1.953 33.654 31.700 0.003 0.000 1.008 155 L N 2.877 124.033 121.223 -0.112 0.000 2.462 155 L HA 0.168 4.508 4.340 -0.001 0.000 0.272 155 L C 0.268 176.948 176.870 -0.317 0.000 1.166 155 L CA 0.845 55.356 54.840 -0.547 0.000 0.880 155 L CB -0.386 41.371 42.059 -0.502 0.000 1.142 155 L HN 0.291 nan 8.230 nan 0.000 0.473 156 K N 4.112 124.308 120.400 -0.339 0.000 2.238 156 K HA 0.575 4.894 4.320 -0.001 0.000 0.239 156 K C -1.157 175.350 176.600 -0.155 0.000 0.987 156 K CA -0.820 55.375 56.287 -0.152 0.000 0.857 156 K CB 1.777 34.228 32.500 -0.080 0.000 1.154 156 K HN 0.746 nan 8.250 nan 0.000 0.439 157 Q N -0.495 119.302 119.800 -0.006 0.000 2.379 157 Q HA 0.712 5.051 4.340 -0.001 0.000 0.278 157 Q C -1.647 174.482 176.000 0.214 0.000 1.068 157 Q CA -1.057 54.786 55.803 0.068 0.000 0.816 157 Q CB 2.375 31.282 28.738 0.281 0.000 1.387 157 Q HN 0.306 nan 8.270 nan 0.000 0.413 158 V N 0.823 120.870 119.914 0.222 0.000 2.969 158 V HA 0.443 4.563 4.120 -0.001 0.000 0.304 158 V C -1.583 174.394 176.094 -0.195 0.000 1.192 158 V CA -0.714 61.632 62.300 0.076 0.000 0.962 158 V CB 2.295 34.112 31.823 -0.010 0.000 1.045 158 V HN 0.829 nan 8.190 nan 0.000 0.428 159 K N 4.426 124.437 120.400 -0.648 0.000 2.312 159 K HA 0.599 4.919 4.320 -0.001 0.000 0.287 159 K C -0.740 175.574 176.600 -0.476 0.000 1.062 159 K CA -0.332 55.333 56.287 -1.036 0.000 0.934 159 K CB 1.152 32.912 32.500 -1.233 0.000 1.027 159 K HN 0.747 nan 8.250 nan 0.000 0.478 160 V N 2.748 122.436 119.914 -0.376 0.000 2.495 160 V HA 0.540 4.660 4.120 -0.001 0.000 0.298 160 V C -2.387 173.593 176.094 -0.191 0.000 1.031 160 V CA -2.511 59.656 62.300 -0.221 0.000 0.871 160 V CB 1.188 32.915 31.823 -0.159 0.000 0.988 160 V HN 0.699 nan 8.190 nan 0.000 0.432 161 P HA 0.418 nan 4.420 nan 0.000 0.282 161 P C -0.399 176.847 177.300 -0.090 0.000 1.262 161 P CA -0.089 62.948 63.100 -0.104 0.000 0.773 161 P CB 1.303 32.955 31.700 -0.080 0.000 0.879 162 I N 4.428 124.950 120.570 -0.080 0.000 2.428 162 I HA 0.276 4.445 4.170 -0.001 0.000 0.289 162 I C 0.817 176.910 176.117 -0.040 0.000 1.019 162 I CA -0.335 60.924 61.300 -0.068 0.000 1.351 162 I CB 0.644 38.615 38.000 -0.049 0.000 1.412 162 I HN 0.208 nan 8.210 nan 0.000 0.513 163 M N 4.720 124.297 119.600 -0.039 0.000 2.591 163 M HA 0.384 4.864 4.480 -0.001 0.000 0.306 163 M C -0.531 175.745 176.300 -0.040 0.000 1.190 163 M CA -0.801 54.474 55.300 -0.041 0.000 0.889 163 M CB 2.165 34.734 32.600 -0.052 0.000 1.728 163 M HN 0.408 nan 8.290 nan 0.000 0.458 164 E N 1.062 121.227 120.200 -0.059 0.000 2.413 164 E HA 0.014 4.363 4.350 -0.001 0.000 0.263 164 E C 0.196 176.750 176.600 -0.076 0.000 1.015 164 E CA 0.089 56.464 56.400 -0.041 0.000 0.916 164 E CB 0.637 30.328 29.700 -0.016 0.000 0.947 164 E HN 0.658 nan 8.360 nan 0.000 0.440 165 N N 1.707 120.415 118.700 0.013 0.000 2.060 165 N HA -0.247 4.493 4.740 -0.001 0.000 0.195 165 N C 1.879 177.395 175.510 0.009 0.000 1.028 165 N CA 1.302 54.364 53.050 0.020 0.000 0.861 165 N CB -0.251 38.274 38.487 0.064 0.000 1.029 165 N HN 0.604 nan 8.380 nan 0.000 0.428 166 H N 0.839 119.928 119.070 0.031 0.000 2.456 166 H HA -0.030 4.525 4.556 -0.001 0.000 0.296 166 H C 1.888 177.239 175.328 0.039 0.000 1.079 166 H CA 0.757 56.825 56.048 0.034 0.000 1.322 166 H CB -0.183 29.596 29.762 0.029 0.000 1.388 166 H HN 0.210 nan 8.280 nan 0.000 0.538 167 I N 1.097 121.282 120.570 -0.643 0.000 2.286 167 I HA -0.201 3.969 4.170 -0.001 0.000 0.245 167 I C 2.733 178.782 176.117 -0.113 0.000 1.104 167 I CA 0.539 61.607 61.300 -0.387 0.000 1.397 167 I CB -1.103 36.675 38.000 -0.370 0.000 1.072 167 I HN 0.343 nan 8.210 nan 0.000 0.417 168 c N 0.502 119.062 118.600 -0.066 0.000 2.457 168 c HA -0.127 4.443 4.570 -0.001 0.000 0.278 168 c C 2.588 176.755 174.090 0.128 0.000 1.309 168 c CA 0.657 57.016 56.329 0.051 0.000 1.735 168 c CB -0.798 41.731 42.510 0.033 0.000 1.992 168 c HN 0.507 nan 8.230 nan 0.000 0.493 169 D N 1.058 121.499 120.400 0.067 0.000 2.123 169 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 169 D C 2.146 178.526 176.300 0.134 0.000 0.992 169 D CA 1.663 55.724 54.000 0.101 0.000 0.833 169 D CB -0.098 40.752 40.800 0.084 0.000 0.954 169 D HN 0.401 nan 8.370 nan 0.000 0.455 170 A N 0.269 123.147 122.820 0.096 0.000 1.898 170 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 170 A C 2.138 179.769 177.584 0.078 0.000 1.181 170 A CA 1.402 53.490 52.037 0.085 0.000 0.620 170 A CB -0.421 18.621 19.000 0.069 0.000 0.819 170 A HN 0.178 nan 8.150 nan 0.000 0.442 171 K N -1.646 118.797 120.400 0.072 0.000 2.057 171 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 171 K C 1.787 178.397 176.600 0.017 0.000 1.049 171 K CA 1.642 57.944 56.287 0.026 0.000 0.931 171 K CB -0.340 32.159 32.500 -0.002 0.000 0.714 171 K HN 0.577 nan 8.250 nan 0.000 0.440 172 Y N 1.196 121.501 120.300 0.009 0.000 2.118 172 Y HA -0.159 4.390 4.550 -0.001 0.000 0.260 172 Y C 0.841 176.765 175.900 0.039 0.000 1.087 172 Y CA 0.811 58.929 58.100 0.030 0.000 1.075 172 Y CB -0.409 38.086 38.460 0.058 0.000 0.995 172 Y HN -0.316 nan 8.280 nan 0.000 0.475 173 V N 2.529 122.462 119.914 0.032 0.000 4.760 173 V HA -0.292 3.827 4.120 -0.001 0.000 0.419 173 V C 0.091 176.208 176.094 0.038 0.000 0.686 173 V CA -0.222 62.095 62.300 0.029 0.000 1.642 173 V CB -0.947 30.891 31.823 0.025 0.000 1.965 173 V HN 0.317 nan 8.190 nan 0.000 0.481 174 R N 4.110 124.631 120.500 0.035 0.000 2.504 174 R HA 0.132 4.472 4.340 -0.001 0.000 0.291 174 R C 1.068 177.394 176.300 0.043 0.000 0.974 174 R CA 0.481 56.607 56.100 0.042 0.000 1.077 174 R CB 0.320 30.641 30.300 0.034 0.000 0.926 174 R HN 0.746 nan 8.270 nan 0.000 0.407 175 I N 1.971 122.577 120.570 0.060 0.000 2.962 175 I HA -0.030 4.139 4.170 -0.001 0.000 0.246 175 I C 0.421 176.582 176.117 0.073 0.000 1.091 175 I CA 0.344 61.687 61.300 0.072 0.000 1.469 175 I CB 0.163 38.231 38.000 0.113 0.000 1.324 175 I HN 0.154 nan 8.210 nan 0.000 0.461 176 V N 4.504 124.429 119.914 0.018 0.000 2.387 176 V HA 0.155 4.275 4.120 -0.001 0.000 0.260 176 V C 0.425 176.539 176.094 0.034 0.000 1.054 176 V CA -0.181 62.118 62.300 -0.003 0.000 0.967 176 V CB -0.200 31.572 31.823 -0.085 0.000 1.036 176 V HN 0.243 nan 8.190 nan 0.000 0.481 177 R N 2.867 123.398 120.500 0.051 0.000 2.583 177 R HA 0.243 4.583 4.340 -0.001 0.000 0.268 177 R C 0.533 176.831 176.300 -0.004 0.000 1.101 177 R CA -0.823 55.288 56.100 0.019 0.000 1.180 177 R CB 0.669 30.969 30.300 0.000 0.000 1.128 177 R HN 0.561 nan 8.270 nan 0.000 0.568 178 D N 1.080 121.470 120.400 -0.016 0.000 2.178 178 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 178 D C 0.907 177.150 176.300 -0.096 0.000 0.980 178 D CA 1.369 55.371 54.000 0.002 0.000 0.842 178 D CB -0.162 40.686 40.800 0.080 0.000 0.948 178 D HN 0.572 nan 8.370 nan 0.000 0.472 179 D N -0.294 119.880 120.400 -0.377 0.000 2.352 179 D HA -0.025 4.614 4.640 -0.001 0.000 0.236 179 D C 0.424 176.628 176.300 -0.159 0.000 1.148 179 D CA 0.001 53.583 54.000 -0.697 0.000 0.844 179 D CB -0.138 39.945 40.800 -1.195 0.000 0.933 179 D HN 0.176 nan 8.370 nan 0.000 0.507 180 M N 0.244 119.820 119.600 -0.041 0.000 2.690 180 M HA 0.517 4.997 4.480 -0.001 0.000 0.302 180 M C -1.070 175.261 176.300 0.052 0.000 1.234 180 M CA -1.092 54.234 55.300 0.044 0.000 0.853 180 M CB 3.400 36.038 32.600 0.064 0.000 1.748 180 M HN -0.074 nan 8.290 nan 0.000 0.469 181 L N 1.351 122.615 121.223 0.067 0.000 2.422 181 L HA 0.822 5.161 4.340 -0.001 0.000 0.264 181 L C -1.523 175.382 176.870 0.058 0.000 0.984 181 L CA -0.531 54.338 54.840 0.049 0.000 0.819 181 L CB 1.740 43.814 42.059 0.025 0.000 1.330 181 L HN 1.055 nan 8.230 nan 0.000 0.410 182 c N 2.960 121.567 118.600 0.012 0.000 2.507 182 c HA 1.049 5.619 4.570 -0.001 0.000 0.319 182 c C -0.044 174.037 174.090 -0.015 0.000 1.208 182 c CA -0.054 56.292 56.329 0.028 0.000 1.619 182 c CB 0.386 42.885 42.510 -0.020 0.000 2.230 182 c HN 1.142 nan 8.230 nan 0.000 0.492 183 A N 2.029 124.869 122.820 0.033 0.000 2.609 183 A HA 1.041 5.360 4.320 -0.001 0.000 0.291 183 A C -0.064 177.537 177.584 0.028 0.000 1.096 183 A CA 0.348 52.359 52.037 -0.044 0.000 0.684 183 A CB 0.884 19.747 19.000 -0.228 0.000 1.282 183 A HN 3.176 nan 8.150 nan 0.000 0.412 184 G N 0.402 109.186 108.800 -0.027 0.000 2.662 184 G HA2 0.408 4.368 3.960 -0.001 0.000 0.686 184 G HA3 0.408 4.368 3.960 -0.001 0.000 0.686 184 G C -0.845 174.041 174.900 -0.024 0.000 1.271 184 G CA 0.258 45.347 45.100 -0.019 0.000 0.816 184 G HN 2.424 nan 8.290 nan 0.000 0.608 185 N N -2.986 115.695 118.700 -0.032 0.000 3.550 185 N HA 0.668 5.407 4.740 -0.001 0.000 0.345 185 N C 1.241 176.732 175.510 -0.032 0.000 1.647 185 N CA 0.553 53.583 53.050 -0.034 0.000 0.737 185 N CB -0.063 38.401 38.487 -0.039 0.000 2.178 185 N HN 1.055 nan 8.380 nan 0.000 0.638 186 T N -3.040 111.494 114.554 -0.033 0.000 3.163 186 T HA 0.173 4.522 4.350 -0.001 0.000 0.260 186 T C 1.022 175.708 174.700 -0.022 0.000 1.156 186 T CA 0.806 62.888 62.100 -0.029 0.000 1.072 186 T CB -0.173 68.677 68.868 -0.029 0.000 0.937 186 T HN 0.473 nan 8.240 nan 0.000 0.528 187 R N -0.268 120.217 120.500 -0.025 0.000 2.517 187 R HA 0.331 4.670 4.340 -0.001 0.000 0.265 187 R C -0.081 176.205 176.300 -0.024 0.000 0.921 187 R CA -0.194 55.894 56.100 -0.021 0.000 1.054 187 R CB 0.890 31.178 30.300 -0.021 0.000 1.340 187 R HN 0.212 nan 8.270 nan 0.000 0.551 188 R N 0.549 121.030 120.500 -0.032 0.000 2.514 188 R HA 0.348 4.688 4.340 -0.001 0.000 0.296 188 R C -1.542 174.743 176.300 -0.025 0.000 1.012 188 R CA -0.671 55.407 56.100 -0.038 0.000 0.897 188 R CB 1.863 32.120 30.300 -0.072 0.000 1.184 188 R HN -0.129 nan 8.270 nan 0.000 0.440 189 D N 0.627 121.022 120.400 -0.009 0.000 2.725 189 D HA 0.191 4.830 4.640 -0.001 0.000 0.292 189 D C -1.001 175.310 176.300 0.018 0.000 1.288 189 D CA -0.293 53.714 54.000 0.012 0.000 0.784 189 D CB 1.906 42.707 40.800 0.002 0.000 1.308 189 D HN 0.400 nan 8.370 nan 0.000 0.429 190 S N -0.484 115.232 115.700 0.026 0.000 2.713 190 S HA 0.833 5.302 4.470 -0.001 0.000 0.283 190 S C -0.078 174.519 174.600 -0.004 0.000 1.161 190 S CA -0.528 57.679 58.200 0.011 0.000 0.999 190 S CB 1.719 64.923 63.200 0.005 0.000 1.039 190 S HN 0.691 nan 8.310 nan 0.000 0.548 191 c N -0.398 118.209 118.600 0.013 0.000 3.335 191 c HA 0.557 5.126 4.570 -0.001 0.000 0.356 191 c C -1.250 172.874 174.090 0.056 0.000 1.570 191 c CA -0.491 55.855 56.329 0.028 0.000 1.271 191 c CB 1.032 43.566 42.510 0.039 0.000 1.873 191 c HN 1.008 nan 8.230 nan 0.000 0.439 192 Q N 0.702 120.545 119.800 0.072 0.000 2.308 192 Q HA 0.399 4.738 4.340 -0.001 0.000 0.313 192 Q C 0.961 177.040 176.000 0.132 0.000 1.075 192 Q CA 2.162 58.025 55.803 0.100 0.000 0.995 192 Q CB 0.054 28.849 28.738 0.095 0.000 1.107 192 Q HN 1.464 nan 8.270 nan 0.000 0.380 193 G N 2.589 111.482 108.800 0.154 0.000 2.232 193 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.226 193 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.226 193 G C 0.501 175.545 174.900 0.240 0.000 0.996 193 G CA 0.121 45.351 45.100 0.217 0.000 0.626 193 G HN 0.626 nan 8.290 nan 0.000 0.509 194 D N 0.969 121.457 120.400 0.147 0.000 2.346 194 D HA 0.177 4.816 4.640 -0.001 0.000 0.206 194 D C 1.234 177.571 176.300 0.063 0.000 1.001 194 D CA 0.676 54.739 54.000 0.105 0.000 0.871 194 D CB 0.156 40.983 40.800 0.045 0.000 0.943 194 D HN 0.356 nan 8.370 nan 0.000 0.518 195 S N -0.176 115.566 115.700 0.070 0.000 2.593 195 S HA 0.269 4.738 4.470 -0.001 0.000 0.300 195 S C 1.530 176.104 174.600 -0.042 0.000 1.267 195 S CA 0.812 59.044 58.200 0.055 0.000 1.065 195 S CB 0.848 64.174 63.200 0.210 0.000 0.807 195 S HN 0.481 nan 8.310 nan 0.000 0.499 196 G N 2.245 111.012 108.800 -0.054 0.000 2.234 196 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.235 196 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.235 196 G C 0.430 175.325 174.900 -0.009 0.000 0.997 196 G CA -0.104 44.951 45.100 -0.074 0.000 0.623 196 G HN 1.123 nan 8.290 nan 0.000 0.514 197 G N 0.771 109.582 108.800 0.018 0.000 2.621 197 G HA2 0.615 4.574 3.960 -0.001 0.000 0.271 197 G HA3 0.615 4.574 3.960 -0.001 0.000 0.271 197 G C -1.974 172.955 174.900 0.048 0.000 1.236 197 G CA -0.190 44.934 45.100 0.039 0.000 0.958 197 G HN 0.391 nan 8.290 nan 0.000 0.512 198 P HA 0.335 nan 4.420 nan 0.000 0.285 198 P C -1.014 176.279 177.300 -0.012 0.000 1.269 198 P CA -0.519 62.589 63.100 0.013 0.000 0.844 198 P CB 2.086 33.794 31.700 0.013 0.000 1.094 199 L N 3.040 124.230 121.223 -0.056 0.000 2.377 199 L HA 0.388 4.727 4.340 -0.001 0.000 0.270 199 L C -0.658 176.119 176.870 -0.155 0.000 0.991 199 L CA -0.949 53.799 54.840 -0.154 0.000 0.851 199 L CB 1.419 43.248 42.059 -0.384 0.000 1.218 199 L HN 0.170 nan 8.230 nan 0.000 0.420 200 V N 1.336 121.234 119.914 -0.026 0.000 2.581 200 V HA 0.722 4.842 4.120 -0.001 0.000 0.303 200 V C -0.331 176.002 176.094 0.397 0.000 1.041 200 V CA -0.605 61.783 62.300 0.147 0.000 0.907 200 V CB 1.482 33.465 31.823 0.268 0.000 0.994 200 V HN 0.805 nan 8.190 nan 0.000 0.442 201 c N 3.566 122.375 118.600 0.348 0.000 2.547 201 c HA 0.620 5.189 4.570 -0.001 0.000 0.313 201 c C -0.093 174.047 174.090 0.083 0.000 1.191 201 c CA -0.906 55.598 56.329 0.291 0.000 1.474 201 c CB 1.222 43.835 42.510 0.171 0.000 2.081 201 c HN 1.085 nan 8.230 nan 0.000 0.476 202 K N 1.850 121.991 120.400 -0.432 0.000 2.312 202 K HA 0.558 4.877 4.320 -0.001 0.000 0.287 202 K C -1.065 175.366 176.600 -0.283 0.000 1.062 202 K CA -0.035 55.777 56.287 -0.792 0.000 0.934 202 K CB 0.451 32.107 32.500 -1.407 0.000 1.027 202 K HN 0.588 nan 8.250 nan 0.000 0.478 203 V N 6.069 125.884 119.914 -0.165 0.000 2.349 203 V HA 0.192 4.311 4.120 -0.001 0.000 0.284 203 V C -0.441 175.606 176.094 -0.080 0.000 1.014 203 V CA -0.990 61.266 62.300 -0.073 0.000 0.826 203 V CB 1.040 32.858 31.823 -0.009 0.000 1.009 203 V HN 1.035 nan 8.190 nan 0.000 0.431 204 N N 4.200 122.852 118.700 -0.080 0.000 2.708 204 N HA -0.193 4.547 4.740 -0.001 0.000 0.255 204 N C 1.222 176.695 175.510 -0.062 0.000 1.046 204 N CA 1.267 54.282 53.050 -0.059 0.000 0.715 204 N CB -0.729 37.734 38.487 -0.039 0.000 0.895 204 N HN 1.484 nan 8.380 nan 0.000 0.545 205 G N -1.414 107.328 108.800 -0.097 0.000 2.196 205 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.268 205 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.268 205 G C 0.190 175.047 174.900 -0.070 0.000 0.975 205 G CA 1.173 46.224 45.100 -0.081 0.000 0.648 205 G HN 0.584 nan 8.290 nan 0.000 0.538 206 T N -0.408 114.089 114.554 -0.096 0.000 2.863 206 T HA 0.516 4.866 4.350 -0.001 0.000 0.285 206 T C -0.568 174.097 174.700 -0.058 0.000 1.009 206 T CA -0.475 61.621 62.100 -0.006 0.000 0.989 206 T CB 1.354 70.250 68.868 0.046 0.000 1.004 206 T HN 0.302 nan 8.240 nan 0.000 0.455 207 W N 2.776 124.156 121.300 0.133 0.000 2.315 207 W HA 0.644 5.304 4.660 -0.001 0.000 0.316 207 W C -0.470 176.053 176.519 0.007 0.000 1.211 207 W CA -0.682 56.734 57.345 0.120 0.000 1.201 207 W CB 0.600 30.191 29.460 0.218 0.000 1.184 207 W HN 0.299 nan 8.180 nan 0.000 0.544 208 L N 2.462 123.829 121.223 0.241 0.000 2.386 208 L HA 0.345 4.684 4.340 -0.001 0.000 0.271 208 L C -0.094 176.799 176.870 0.039 0.000 0.993 208 L CA -1.242 53.686 54.840 0.146 0.000 0.819 208 L CB 1.946 44.173 42.059 0.280 0.000 1.294 208 L HN 0.318 nan 8.230 nan 0.000 0.414 209 Q N 1.417 121.181 119.800 -0.060 0.000 2.369 209 Q HA 0.272 4.612 4.340 -0.001 0.000 0.247 209 Q C 0.635 176.540 176.000 -0.158 0.000 1.083 209 Q CA -0.045 55.674 55.803 -0.139 0.000 0.905 209 Q CB 1.493 30.140 28.738 -0.153 0.000 1.305 209 Q HN 0.863 nan 8.270 nan 0.000 0.465 210 A N 3.405 125.965 122.820 -0.432 0.000 1.897 210 A HA 0.198 4.518 4.320 -0.001 0.000 0.215 210 A C 0.851 178.241 177.584 -0.323 0.000 1.181 210 A CA 1.324 52.871 52.037 -0.818 0.000 0.620 210 A CB 0.077 18.160 19.000 -1.528 0.000 0.821 210 A HN 0.738 nan 8.150 nan 0.000 0.443 211 G N -2.762 105.905 108.800 -0.222 0.000 2.687 211 G HA2 0.496 4.455 3.960 -0.001 0.000 0.291 211 G HA3 0.496 4.455 3.960 -0.001 0.000 0.291 211 G C -1.688 173.261 174.900 0.081 0.000 1.420 211 G CA -0.132 44.950 45.100 -0.030 0.000 0.796 211 G HN 0.390 nan 8.290 nan 0.000 0.485 212 V N 0.544 120.559 119.914 0.167 0.000 2.448 212 V HA 0.377 4.496 4.120 -0.001 0.000 0.295 212 V C 0.434 176.622 176.094 0.157 0.000 1.025 212 V CA -0.778 61.607 62.300 0.143 0.000 0.859 212 V CB 1.509 33.371 31.823 0.065 0.000 0.988 212 V HN 0.622 nan 8.190 nan 0.000 0.431 213 V N 4.203 124.179 119.914 0.103 0.000 2.539 213 V HA 0.009 4.129 4.120 -0.001 0.000 0.300 213 V C 1.125 177.155 176.094 -0.107 0.000 1.019 213 V CA 1.439 63.621 62.300 -0.196 0.000 1.160 213 V CB 0.666 32.427 31.823 -0.102 0.000 0.901 213 V HN 1.110 nan 8.190 nan 0.000 0.481 214 S N 5.191 120.777 115.700 -0.189 0.000 3.200 214 S HA 0.387 4.857 4.470 -0.001 0.000 0.209 214 S C -0.042 174.669 174.600 0.185 0.000 0.869 214 S CA 0.112 58.389 58.200 0.127 0.000 0.820 214 S CB 0.523 63.855 63.200 0.219 0.000 0.834 214 S HN 0.879 nan 8.310 nan 0.000 0.622 215 W N 0.073 121.274 121.300 -0.164 0.000 2.940 215 W HA 0.663 5.323 4.660 -0.001 0.000 0.394 215 W C -0.531 175.921 176.519 -0.113 0.000 1.155 215 W CA -0.443 56.814 57.345 -0.147 0.000 1.165 215 W CB 0.321 29.692 29.460 -0.150 0.000 1.492 215 W HN 0.695 nan 8.180 nan 0.000 0.593 216 G N 0.179 109.003 108.800 0.040 0.000 2.355 216 G HA2 0.313 4.272 3.960 -0.001 0.000 0.296 216 G HA3 0.313 4.272 3.960 -0.001 0.000 0.296 216 G C -2.012 173.035 174.900 0.245 0.000 1.507 216 G CA -0.824 44.218 45.100 -0.098 0.000 0.823 216 G HN 0.792 nan 8.290 nan 0.000 0.569 220 c N 0.821 119.426 118.600 0.008 0.000 3.074 220 c HA 0.783 5.352 4.570 -0.001 0.000 0.224 220 c C -0.418 173.667 174.090 -0.009 0.000 1.988 220 c CA -0.585 55.744 56.329 0.000 0.000 1.470 220 c CB -0.859 41.657 42.510 0.011 0.000 2.762 220 c HN 0.606 nan 8.230 nan 0.000 0.502 221 Q N -0.048 119.726 119.800 -0.043 0.000 2.938 221 Q HA 0.138 4.477 4.340 -0.001 0.000 0.230 221 Q C -3.170 172.781 176.000 -0.082 0.000 1.008 221 Q CA -0.687 55.083 55.803 -0.056 0.000 0.925 221 Q CB 0.539 29.241 28.738 -0.060 0.000 2.116 221 Q HN 0.011 nan 8.270 nan 0.000 0.515 222 P HA 0.089 nan 4.420 nan 0.000 0.263 222 P C -0.292 176.933 177.300 -0.126 0.000 1.195 222 P CA 0.764 63.816 63.100 -0.081 0.000 0.762 222 P CB 0.110 31.774 31.700 -0.060 0.000 0.799 223 N N 1.217 119.840 118.700 -0.129 0.000 2.741 223 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 223 N C -0.463 174.832 175.510 -0.359 0.000 1.115 223 N CA 0.215 53.159 53.050 -0.175 0.000 0.724 223 N CB -0.519 37.882 38.487 -0.144 0.000 1.090 223 N HN 0.376 nan 8.380 nan 0.000 0.558 224 R N -0.385 119.912 120.500 -0.340 0.000 2.653 224 R HA 0.250 4.590 4.340 -0.001 0.000 0.269 224 R C -2.632 173.571 176.300 -0.162 0.000 1.603 224 R CA -1.147 54.616 56.100 -0.561 0.000 1.671 224 R CB 0.663 30.698 30.300 -0.442 0.000 1.300 224 R HN 0.190 nan 8.270 nan 0.000 0.668 225 P HA 0.046 nan 4.420 nan 0.000 0.272 225 P C 0.492 177.832 177.300 0.066 0.000 1.230 225 P CA -0.009 63.124 63.100 0.055 0.000 0.788 225 P CB 0.914 32.650 31.700 0.061 0.000 0.949 226 G N 1.869 110.676 108.800 0.011 0.000 2.491 226 G HA2 0.379 4.338 3.960 -0.001 0.000 0.242 226 G HA3 0.379 4.338 3.960 -0.001 0.000 0.242 226 G C -0.291 174.514 174.900 -0.158 0.000 1.266 226 G CA -0.365 44.678 45.100 -0.095 0.000 0.844 226 G HN 0.384 nan 8.290 nan 0.000 0.571 227 I N 1.198 121.453 120.570 -0.526 0.000 2.433 227 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 227 I C -1.030 174.813 176.117 -0.456 0.000 1.001 227 I CA -1.155 59.831 61.300 -0.524 0.000 1.119 227 I CB 1.379 38.671 38.000 -1.179 0.000 1.289 227 I HN 0.340 nan 8.210 nan 0.000 0.438 228 Y N 2.052 122.246 120.300 -0.176 0.000 2.485 228 Y HA 0.387 4.936 4.550 -0.001 0.000 0.345 228 Y C 0.934 176.829 175.900 -0.009 0.000 0.998 228 Y CA -1.097 56.961 58.100 -0.072 0.000 1.059 228 Y CB 1.696 40.111 38.460 -0.076 0.000 1.234 228 Y HN 0.558 nan 8.280 nan 0.000 0.461 229 T N 2.102 116.759 114.554 0.173 0.000 2.851 229 T HA 0.178 4.527 4.350 -0.001 0.000 0.298 229 T C 0.046 174.852 174.700 0.177 0.000 0.977 229 T CA -0.694 61.500 62.100 0.157 0.000 1.126 229 T CB 0.234 69.165 68.868 0.105 0.000 0.916 229 T HN 0.708 nan 8.240 nan 0.000 0.529 230 R N 4.513 125.118 120.500 0.175 0.000 2.345 230 R HA 0.198 4.537 4.340 -0.001 0.000 0.331 230 R C 1.253 177.708 176.300 0.258 0.000 1.067 230 R CA -0.383 55.824 56.100 0.177 0.000 0.962 230 R CB -0.019 30.373 30.300 0.154 0.000 0.987 230 R HN 0.728 nan 8.270 nan 0.000 0.451 231 V N 3.328 123.369 119.914 0.211 0.000 2.332 231 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 231 V C 2.428 178.671 176.094 0.248 0.000 1.055 231 V CA 2.466 64.908 62.300 0.237 0.000 1.038 231 V CB -0.763 31.147 31.823 0.146 0.000 0.651 231 V HN 0.967 nan 8.190 nan 0.000 0.450 232 T N -2.125 112.568 114.554 0.232 0.000 2.803 232 T HA -0.333 4.016 4.350 -0.001 0.000 0.269 232 T C 1.812 176.585 174.700 0.122 0.000 1.052 232 T CA 2.009 64.216 62.100 0.178 0.000 1.136 232 T CB -0.683 68.288 68.868 0.171 0.000 0.864 232 T HN 0.506 nan 8.240 nan 0.000 0.467 233 Y N 1.187 121.464 120.300 -0.039 0.000 2.352 233 Y HA 0.025 4.575 4.550 -0.001 0.000 0.292 233 Y C 1.052 176.696 175.900 -0.427 0.000 1.136 233 Y CA 0.598 58.532 58.100 -0.277 0.000 1.227 233 Y CB -0.106 38.083 38.460 -0.452 0.000 0.991 233 Y HN 0.301 nan 8.280 nan 0.000 0.545 234 Y N -1.222 119.264 120.300 0.310 0.000 2.636 234 Y HA 0.176 4.725 4.550 -0.001 0.000 0.260 234 Y C 1.508 177.558 175.900 0.251 0.000 1.177 234 Y CA -0.450 57.842 58.100 0.319 0.000 1.209 234 Y CB -0.266 38.395 38.460 0.335 0.000 1.166 234 Y HN 0.008 nan 8.280 nan 0.000 0.531 235 L N -0.333 121.006 121.223 0.193 0.000 2.013 235 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 235 L C 1.744 178.616 176.870 0.003 0.000 1.073 235 L CA 1.550 56.393 54.840 0.005 0.000 0.753 235 L CB -0.243 41.824 42.059 0.013 0.000 0.890 235 L HN 0.193 nan 8.230 nan 0.000 0.432 236 D N -0.986 119.499 120.400 0.142 0.000 2.123 236 D HA -0.249 4.391 4.640 -0.001 0.000 0.196 236 D C 1.633 178.068 176.300 0.225 0.000 0.992 236 D CA 1.184 55.291 54.000 0.179 0.000 0.833 236 D CB -0.277 40.616 40.800 0.154 0.000 0.954 236 D HN 0.423 nan 8.370 nan 0.000 0.455 237 W N 1.471 122.857 121.300 0.143 0.000 2.354 237 W HA -0.093 4.567 4.660 -0.000 0.000 0.315 237 W C 2.141 178.757 176.519 0.162 0.000 1.206 237 W CA 1.140 58.582 57.345 0.160 0.000 1.290 237 W CB -0.561 29.056 29.460 0.262 0.000 1.152 237 W HN -0.121 nan 8.180 nan 0.000 0.489 238 I N -0.241 120.381 120.570 0.087 0.000 2.151 238 I HA -0.405 3.765 4.170 -0.001 0.000 0.243 238 I C 2.042 177.999 176.117 -0.267 0.000 1.080 238 I CA 2.052 63.222 61.300 -0.217 0.000 1.339 238 I CB -0.924 37.006 38.000 -0.116 0.000 1.039 238 I HN 0.079 nan 8.210 nan 0.000 0.409 239 H N -1.880 117.120 119.070 -0.116 0.000 2.563 239 H HA -0.160 4.396 4.556 -0.000 0.000 0.272 239 H C 1.845 177.025 175.328 -0.248 0.000 1.005 239 H CA 0.410 56.358 56.048 -0.167 0.000 1.171 239 H CB -0.103 29.611 29.762 -0.080 0.000 1.351 239 H HN 0.435 nan 8.280 nan 0.000 0.602 240 H N -1.022 117.856 119.070 -0.319 0.000 2.529 240 H HA -0.067 4.489 4.556 -0.001 0.000 0.277 240 H C 0.751 175.569 175.328 -0.851 0.000 0.999 240 H CA 1.078 56.797 56.048 -0.548 0.000 1.256 240 H CB 0.354 29.712 29.762 -0.673 0.000 1.402 240 H HN 0.334 nan 8.280 nan 0.000 0.566 241 Y N -1.475 118.570 120.300 -0.425 0.000 2.736 241 Y HA 0.240 4.790 4.550 -0.001 0.000 0.272 241 Y C 0.497 175.847 175.900 -0.917 0.000 1.118 241 Y CA -0.142 57.579 58.100 -0.632 0.000 1.248 241 Y CB 0.733 38.693 38.460 -0.834 0.000 1.437 241 Y HN -0.110 nan 8.280 nan 0.000 0.481 242 V N 5.131 124.577 119.914 -0.781 0.000 2.368 242 V HA 0.229 4.348 4.120 -0.001 0.000 0.266 242 V C -2.107 173.766 176.094 -0.368 0.000 1.045 242 V CA -2.160 59.622 62.300 -0.865 0.000 0.899 242 V CB 0.379 31.779 31.823 -0.706 0.000 1.006 242 V HN 0.012 nan 8.190 nan 0.000 0.470 243 P HA 0.113 nan 4.420 nan 0.000 0.268 243 P C -0.198 177.072 177.300 -0.050 0.000 1.208 243 P CA -0.297 62.715 63.100 -0.146 0.000 0.777 243 P CB 0.832 32.489 31.700 -0.071 0.000 0.875 244 K N 0.000 120.345 120.400 -0.092 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 244 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 244 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543