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 3jwn_1_G DATA FIRST_RESID 1 DATA SEQUENCE ADVTITVNGK VVAKPcTVST TNATVDLGDL YSFSLMSAGA ASAWHDVALE DATA SEQUENCE LTNcPVGTSR VTASFSGAAD STGYYKNQGT AQNIQLELQD DSGNTLNTGA DATA SEQUENCE TKTVQVDDSS QSAHFPLQVR ALTVNGGATQ GTIQAVISIT YTYS 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 D N -0.618 119.782 120.400 -0.000 0.000 2.137 2 D HA 0.160 4.800 4.640 0.000 0.000 0.202 2 D C 0.678 176.978 176.300 -0.000 0.000 0.970 2 D CA 1.923 55.923 54.000 -0.000 0.000 0.837 2 D CB 0.075 40.875 40.800 -0.000 0.000 0.981 2 D HN 0.360 nan 8.370 nan 0.000 0.475 3 V N 0.142 120.056 119.914 -0.000 0.000 2.769 3 V HA 0.420 4.540 4.120 0.000 0.000 0.312 3 V C -0.122 175.971 176.094 -0.000 0.000 1.061 3 V CA -0.721 61.579 62.300 -0.000 0.000 0.931 3 V CB 2.335 34.157 31.823 -0.001 0.000 1.010 3 V HN -0.155 nan 8.190 nan 0.000 0.433 4 T N 4.614 119.168 114.554 -0.000 0.000 2.786 4 T HA 0.642 4.992 4.350 0.000 0.000 0.283 4 T C -0.387 174.312 174.700 -0.000 0.000 0.992 4 T CA -0.112 61.987 62.100 -0.000 0.000 0.954 4 T CB 0.795 69.663 68.868 -0.000 0.000 0.934 4 T HN 0.408 nan 8.240 nan 0.000 0.440 5 I N 2.941 123.511 120.570 -0.000 0.000 2.321 5 I HA 0.306 4.476 4.170 0.000 0.000 0.291 5 I C 0.329 176.446 176.117 -0.000 0.000 0.998 5 I CA -0.583 60.717 61.300 -0.001 0.000 1.227 5 I CB 1.367 39.366 38.000 -0.001 0.000 1.368 5 I HN 0.461 nan 8.210 nan 0.000 0.466 6 T N 6.057 120.611 114.554 -0.000 0.000 2.756 6 T HA 0.378 4.728 4.350 0.000 0.000 0.290 6 T C -0.104 174.595 174.700 -0.000 0.000 0.985 6 T CA -0.411 61.688 62.100 -0.000 0.000 0.955 6 T CB 1.190 70.058 68.868 -0.000 0.000 0.930 6 T HN 0.194 nan 8.240 nan 0.000 0.451 7 V N 5.506 125.420 119.914 -0.000 0.000 2.350 7 V HA 0.412 4.532 4.120 0.000 0.000 0.276 7 V C -0.001 176.093 176.094 -0.000 0.000 1.028 7 V CA -1.028 61.272 62.300 -0.001 0.000 0.860 7 V CB 1.034 32.856 31.823 -0.001 0.000 0.990 7 V HN 0.739 nan 8.190 nan 0.000 0.453 8 N N 3.205 121.905 118.700 -0.000 0.000 2.405 8 N HA 0.809 5.549 4.740 0.000 0.000 0.299 8 N C 0.109 175.619 175.510 -0.000 0.000 1.075 8 N CA -0.076 52.974 53.050 0.000 0.000 0.884 8 N CB 2.455 40.943 38.487 0.000 0.000 1.194 8 N HN 0.886 nan 8.380 nan 0.000 0.491 9 G N -0.088 108.712 108.800 0.000 0.000 2.687 9 G HA2 0.600 4.560 3.960 0.000 0.000 0.291 9 G HA3 0.600 4.560 3.960 0.000 0.000 0.291 9 G C -1.534 173.366 174.900 0.001 0.000 1.420 9 G CA -0.468 44.632 45.100 -0.000 0.000 0.796 9 G HN 0.425 nan 8.290 nan 0.000 0.485 10 K N -0.369 120.031 120.400 0.000 0.000 2.525 10 K HA 0.570 4.890 4.320 0.000 0.000 0.254 10 K C -1.535 175.065 176.600 0.001 0.000 0.934 10 K CA -0.605 55.683 56.287 0.002 0.000 0.802 10 K CB 2.628 35.130 32.500 0.003 0.000 1.295 10 K HN 0.341 nan 8.250 nan 0.000 0.433 11 V N 4.665 124.581 119.914 0.002 0.000 2.350 11 V HA 0.336 4.456 4.120 0.000 0.000 0.276 11 V C -0.317 175.779 176.094 0.005 0.000 1.028 11 V CA -0.773 61.528 62.300 0.001 0.000 0.860 11 V CB 1.048 32.872 31.823 0.002 0.000 0.990 11 V HN 0.529 nan 8.190 nan 0.000 0.453 12 V N 2.575 122.491 119.914 0.003 0.000 2.459 12 V HA 0.924 5.044 4.120 0.000 0.000 0.295 12 V C 0.429 176.527 176.094 0.005 0.000 1.029 12 V CA -0.955 61.349 62.300 0.007 0.000 0.874 12 V CB 1.333 33.160 31.823 0.006 0.000 0.985 12 V HN 0.908 nan 8.190 nan 0.000 0.438 13 A N 4.798 127.630 122.820 0.020 0.000 2.488 13 A HA 0.578 4.898 4.320 0.000 0.000 0.249 13 A C 0.281 177.867 177.584 0.004 0.000 1.083 13 A CA -0.132 51.920 52.037 0.026 0.000 0.768 13 A CB 0.136 19.178 19.000 0.071 0.000 1.017 13 A HN 0.923 nan 8.150 nan 0.000 0.496 14 K N 2.132 122.494 120.400 -0.064 0.000 2.443 14 K HA 0.505 4.825 4.320 0.000 0.000 0.251 14 K C -2.994 173.360 176.600 -0.410 0.000 0.972 14 K CA -1.973 54.222 56.287 -0.153 0.000 0.833 14 K CB 1.836 34.269 32.500 -0.112 0.000 1.317 14 K HN 0.341 nan 8.250 nan 0.000 0.441 15 P HA 0.067 nan 4.420 nan 0.000 0.269 15 P C -0.397 176.511 177.300 -0.655 0.000 1.209 15 P CA -0.280 62.136 63.100 -1.140 0.000 0.776 15 P CB 0.408 31.777 31.700 -0.552 0.000 0.876 16 c N 1.040 119.270 118.600 -0.617 0.000 2.551 16 c HA 0.448 5.018 4.570 0.000 0.000 0.377 16 c C 0.568 174.589 174.090 -0.115 0.000 1.622 16 c CA -0.242 55.956 56.329 -0.218 0.000 1.980 16 c CB 0.080 42.539 42.510 -0.084 0.000 1.946 16 c HN 0.455 nan 8.230 nan 0.000 0.525 17 T N 1.333 115.851 114.554 -0.060 0.000 2.744 17 T HA 0.394 4.744 4.350 0.000 0.000 0.291 17 T C -0.345 174.351 174.700 -0.007 0.000 0.957 17 T CA -0.184 61.902 62.100 -0.023 0.000 1.002 17 T CB 0.700 69.557 68.868 -0.018 0.000 0.919 17 T HN 0.406 nan 8.240 nan 0.000 0.468 18 V N 4.219 124.146 119.914 0.021 0.000 2.389 18 V HA 0.103 4.223 4.120 0.000 0.000 0.264 18 V C 1.236 177.360 176.094 0.050 0.000 1.049 18 V CA 0.033 62.353 62.300 0.033 0.000 0.932 18 V CB 0.709 32.599 31.823 0.111 0.000 1.011 18 V HN 1.012 nan 8.190 nan 0.000 0.475 19 S N 3.262 118.989 115.700 0.045 0.000 2.335 19 S HA -0.079 4.391 4.470 0.000 0.000 0.217 19 S C 1.318 175.959 174.600 0.068 0.000 1.032 19 S CA 1.278 59.507 58.200 0.049 0.000 0.985 19 S CB -0.108 63.117 63.200 0.042 0.000 0.896 19 S HN 0.933 nan 8.310 nan 0.000 0.445 20 T N 1.843 116.452 114.554 0.093 0.000 3.185 20 T HA 0.256 4.606 4.350 0.000 0.000 0.287 20 T C 0.778 175.549 174.700 0.118 0.000 1.051 20 T CA -0.285 61.878 62.100 0.106 0.000 1.051 20 T CB 0.401 69.347 68.868 0.130 0.000 1.034 20 T HN 0.138 nan 8.240 nan 0.000 0.685 21 T N 2.405 117.013 114.554 0.090 0.000 2.770 21 T HA -0.023 4.327 4.350 0.000 0.000 0.263 21 T C 0.722 175.463 174.700 0.069 0.000 1.039 21 T CA 0.715 62.865 62.100 0.083 0.000 1.142 21 T CB -0.109 68.796 68.868 0.061 0.000 0.868 21 T HN 0.625 nan 8.240 nan 0.000 0.435 22 N N 1.819 120.554 118.700 0.058 0.000 2.626 22 N HA 0.566 5.306 4.740 0.000 0.000 0.249 22 N C -1.059 174.480 175.510 0.049 0.000 1.021 22 N CA -0.320 52.757 53.050 0.045 0.000 0.886 22 N CB 1.394 39.901 38.487 0.033 0.000 1.149 22 N HN 0.307 nan 8.380 nan 0.000 0.517 23 A N 1.296 124.149 122.820 0.055 0.000 2.388 23 A HA 0.529 4.849 4.320 0.000 0.000 0.257 23 A C 0.197 177.804 177.584 0.038 0.000 1.095 23 A CA 0.156 52.227 52.037 0.058 0.000 0.791 23 A CB 0.311 19.354 19.000 0.071 0.000 1.029 23 A HN 0.394 nan 8.150 nan 0.000 0.489 24 T N 2.434 117.012 114.554 0.041 0.000 2.864 24 T HA 0.470 4.820 4.350 0.000 0.000 0.299 24 T C -0.576 174.147 174.700 0.038 0.000 1.011 24 T CA -0.226 61.892 62.100 0.029 0.000 0.975 24 T CB 0.809 69.693 68.868 0.028 0.000 0.962 24 T HN 0.440 nan 8.240 nan 0.000 0.448 25 V N 3.605 123.532 119.914 0.022 0.000 2.472 25 V HA 0.515 4.635 4.120 0.000 0.000 0.290 25 V C -0.044 176.039 176.094 -0.019 0.000 1.037 25 V CA -0.741 61.574 62.300 0.025 0.000 0.908 25 V CB 1.815 33.646 31.823 0.014 0.000 0.985 25 V HN 0.808 nan 8.190 nan 0.000 0.454 26 D N 3.542 123.932 120.400 -0.017 0.000 2.473 26 D HA 0.331 4.971 4.640 0.000 0.000 0.253 26 D C 0.506 176.702 176.300 -0.173 0.000 1.233 26 D CA -0.364 53.599 54.000 -0.060 0.000 0.908 26 D CB 1.937 42.736 40.800 -0.001 0.000 1.170 26 D HN 0.398 nan 8.370 nan 0.000 0.558 27 L N 2.934 123.976 121.223 -0.301 0.000 2.291 27 L HA 0.134 4.474 4.340 0.000 0.000 0.214 27 L C 1.759 178.497 176.870 -0.220 0.000 1.120 27 L CA 0.970 55.527 54.840 -0.472 0.000 0.799 27 L CB -0.419 41.415 42.059 -0.375 0.000 0.925 27 L HN 0.729 nan 8.230 nan 0.000 0.446 28 G N -0.052 108.671 108.800 -0.129 0.000 2.520 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 28 G C -0.729 174.095 174.900 -0.127 0.000 1.161 28 G CA -0.170 44.881 45.100 -0.081 0.000 0.946 28 G HN 0.188 nan 8.290 nan 0.000 0.565 29 D N 1.282 121.582 120.400 -0.167 0.000 2.256 29 D HA 0.662 5.302 4.640 0.000 0.000 0.240 29 D C 0.490 176.441 176.300 -0.582 0.000 1.062 29 D CA -0.144 53.684 54.000 -0.287 0.000 0.832 29 D CB 1.393 42.073 40.800 -0.200 0.000 1.135 29 D HN 0.498 nan 8.370 nan 0.000 0.484 30 L N 1.591 122.494 121.223 -0.534 0.000 2.331 30 L HA 0.523 4.863 4.340 0.000 0.000 0.268 30 L C -0.651 175.853 176.870 -0.609 0.000 1.015 30 L CA -1.029 53.465 54.840 -0.577 0.000 0.807 30 L CB 1.055 42.950 42.059 -0.274 0.000 1.293 30 L HN 0.304 nan 8.230 nan 0.000 0.451 31 Y N -1.068 119.234 120.300 0.003 0.000 2.373 31 Y HA 0.162 4.712 4.550 0.000 0.000 0.336 31 Y C 1.055 176.978 175.900 0.039 0.000 0.979 31 Y CA -0.864 57.255 58.100 0.031 0.000 1.080 31 Y CB 2.086 40.579 38.460 0.055 0.000 1.190 31 Y HN 0.575 nan 8.280 nan 0.000 0.446 32 S N 2.106 117.931 115.700 0.208 0.000 2.374 32 S HA -0.255 4.215 4.470 0.000 0.000 0.227 32 S C 1.660 176.348 174.600 0.147 0.000 1.037 32 S CA 1.478 59.757 58.200 0.131 0.000 1.024 32 S CB -0.309 62.962 63.200 0.118 0.000 0.861 32 S HN 0.772 nan 8.310 nan 0.000 0.456 33 F N 2.667 122.650 119.950 0.054 0.000 2.269 33 F HA -0.080 4.447 4.527 0.000 0.000 0.301 33 F C 2.242 178.059 175.800 0.029 0.000 1.082 33 F CA 0.998 59.015 58.000 0.028 0.000 1.360 33 F CB -0.420 38.586 39.000 0.010 0.000 1.041 33 F HN 0.090 nan 8.300 nan 0.000 0.512 34 S N 0.202 115.922 115.700 0.033 0.000 2.395 34 S HA 0.066 4.536 4.470 0.000 0.000 0.225 34 S C 1.361 175.901 174.600 -0.099 0.000 1.027 34 S CA 0.619 58.782 58.200 -0.061 0.000 0.965 34 S CB -0.238 63.008 63.200 0.076 0.000 0.812 34 S HN 0.279 nan 8.310 nan 0.000 0.482 35 L N 1.141 122.331 121.223 -0.054 0.000 3.001 35 L HA 0.347 4.687 4.340 0.000 0.000 0.234 35 L C 1.219 178.044 176.870 -0.074 0.000 1.321 35 L CA -0.112 54.685 54.840 -0.071 0.000 1.138 35 L CB -0.471 41.553 42.059 -0.057 0.000 1.503 35 L HN 0.272 nan 8.230 nan 0.000 0.487 36 M N -0.618 118.914 119.600 -0.113 0.000 2.171 36 M HA -0.003 4.477 4.480 0.000 0.000 0.260 36 M C 1.412 177.660 176.300 -0.085 0.000 1.087 36 M CA 0.813 56.054 55.300 -0.098 0.000 1.154 36 M CB 0.330 32.838 32.600 -0.155 0.000 1.331 36 M HN 0.474 nan 8.290 nan 0.000 0.431 37 S N 0.745 116.382 115.700 -0.104 0.000 2.624 37 S HA 0.573 5.043 4.470 0.000 0.000 0.263 37 S C -0.021 174.538 174.600 -0.068 0.000 1.287 37 S CA -0.951 57.201 58.200 -0.080 0.000 0.990 37 S CB 0.931 64.080 63.200 -0.086 0.000 0.950 37 S HN 0.322 nan 8.310 nan 0.000 0.561 38 A N 0.241 123.030 122.820 -0.052 0.000 2.454 38 A HA 0.563 4.883 4.320 0.000 0.000 0.260 38 A C 1.393 178.947 177.584 -0.051 0.000 1.106 38 A CA -0.025 51.984 52.037 -0.046 0.000 0.780 38 A CB -1.318 17.664 19.000 -0.030 0.000 1.044 38 A HN 2.365 nan 8.150 nan 0.000 0.498 39 G N 0.740 109.503 108.800 -0.062 0.000 2.141 39 G HA2 0.175 4.135 3.960 0.000 0.000 0.242 39 G HA3 0.175 4.135 3.960 0.000 0.000 0.242 39 G C 0.481 175.324 174.900 -0.095 0.000 0.982 39 G CA 0.263 45.320 45.100 -0.071 0.000 0.662 39 G HN 2.114 nan 8.290 nan 0.000 0.527 40 A N -0.273 122.485 122.820 -0.103 0.000 2.401 40 A HA 0.933 5.254 4.320 0.000 0.000 0.259 40 A C 0.651 178.144 177.584 -0.152 0.000 1.103 40 A CA 1.141 53.108 52.037 -0.116 0.000 0.789 40 A CB 0.868 19.803 19.000 -0.108 0.000 1.035 40 A HN 2.174 nan 8.150 nan 0.000 0.491 41 A N 1.608 124.326 122.820 -0.170 0.000 2.556 41 A HA 0.787 5.107 4.320 0.000 0.000 0.294 41 A C 0.254 177.703 177.584 -0.225 0.000 1.091 41 A CA 0.066 51.960 52.037 -0.238 0.000 0.704 41 A CB 0.814 19.622 19.000 -0.320 0.000 1.300 41 A HN 1.944 nan 8.150 nan 0.000 0.406 42 S N 0.592 116.136 115.700 -0.260 0.000 2.686 42 S HA 0.732 5.202 4.470 0.000 0.000 0.270 42 S C 0.590 175.044 174.600 -0.243 0.000 1.194 42 S CA 0.062 58.137 58.200 -0.207 0.000 0.990 42 S CB 0.848 63.931 63.200 -0.195 0.000 1.029 42 S HN 2.149 nan 8.310 nan 0.000 0.560 43 A N -0.135 122.625 122.820 -0.099 0.000 2.425 43 A HA 0.392 4.712 4.320 0.000 0.000 0.249 43 A C -0.275 177.345 177.584 0.061 0.000 1.084 43 A CA -0.690 51.332 52.037 -0.025 0.000 0.781 43 A CB -0.539 18.506 19.000 0.076 0.000 1.019 43 A HN 0.761 nan 8.150 nan 0.000 0.490 44 W N 0.208 121.571 121.300 0.106 0.000 2.193 44 W HA 0.331 4.991 4.660 0.000 0.000 0.338 44 W C 0.085 176.700 176.519 0.161 0.000 1.310 44 W CA 0.862 58.277 57.345 0.117 0.000 1.243 44 W CB 0.368 29.854 29.460 0.043 0.000 1.165 44 W HN 0.651 nan 8.180 nan 0.000 0.566 45 H N 1.671 120.924 119.070 0.306 0.000 2.800 45 H HA 0.167 4.723 4.556 0.000 0.000 0.322 45 H C -0.608 174.806 175.328 0.144 0.000 0.979 45 H CA -0.809 55.338 56.048 0.164 0.000 1.277 45 H CB 0.633 30.451 29.762 0.093 0.000 1.484 45 H HN 0.173 nan 8.280 nan 0.000 0.512 46 D N 2.202 122.686 120.400 0.140 0.000 2.425 46 D HA 0.182 4.822 4.640 0.000 0.000 0.247 46 D C -0.220 176.146 176.300 0.109 0.000 1.147 46 D CA 0.250 54.308 54.000 0.097 0.000 0.879 46 D CB 1.478 42.309 40.800 0.052 0.000 1.179 46 D HN 0.181 nan 8.370 nan 0.000 0.456 47 V N 1.020 120.994 119.914 0.100 0.000 2.686 47 V HA 0.663 4.783 4.120 0.000 0.000 0.306 47 V C -1.342 174.821 176.094 0.114 0.000 1.065 47 V CA -0.607 61.754 62.300 0.102 0.000 0.894 47 V CB 1.812 33.690 31.823 0.092 0.000 1.004 47 V HN 0.621 nan 8.190 nan 0.000 0.424 48 A N 7.137 130.038 122.820 0.134 0.000 2.318 48 A HA 0.851 5.171 4.320 0.000 0.000 0.324 48 A C -0.994 176.711 177.584 0.202 0.000 1.170 48 A CA -0.618 51.528 52.037 0.182 0.000 0.810 48 A CB 1.043 20.165 19.000 0.204 0.000 1.198 48 A HN 0.893 nan 8.150 nan 0.000 0.484 49 L N 2.645 124.030 121.223 0.269 0.000 2.275 49 L HA 0.427 4.767 4.340 0.000 0.000 0.288 49 L C -0.304 176.754 176.870 0.313 0.000 1.046 49 L CA -0.403 54.627 54.840 0.317 0.000 0.805 49 L CB 1.227 43.539 42.059 0.423 0.000 1.193 49 L HN 0.617 nan 8.230 nan 0.000 0.426 50 E N 4.874 125.201 120.200 0.212 0.000 2.165 50 E HA 0.498 4.848 4.350 0.000 0.000 0.266 50 E C -1.191 175.447 176.600 0.064 0.000 0.889 50 E CA -0.711 55.772 56.400 0.139 0.000 0.756 50 E CB 2.645 32.407 29.700 0.102 0.000 1.131 50 E HN 0.276 nan 8.360 nan 0.000 0.411 51 L N 2.374 123.605 121.223 0.013 0.000 2.325 51 L HA 0.395 4.735 4.340 0.000 0.000 0.281 51 L C 0.467 177.323 176.870 -0.023 0.000 1.004 51 L CA -0.413 54.401 54.840 -0.043 0.000 0.823 51 L CB 1.705 43.693 42.059 -0.119 0.000 1.236 51 L HN 0.471 nan 8.230 nan 0.000 0.415 52 T N -1.363 113.179 114.554 -0.020 0.000 2.940 52 T HA 0.517 4.867 4.350 0.000 0.000 0.288 52 T C 0.132 174.814 174.700 -0.030 0.000 1.045 52 T CA -0.824 61.264 62.100 -0.020 0.000 1.018 52 T CB 1.331 70.192 68.868 -0.013 0.000 1.151 52 T HN 0.463 nan 8.240 nan 0.000 0.529 53 N N -1.003 117.679 118.700 -0.030 0.000 2.738 53 N HA -0.143 4.597 4.740 0.000 0.000 0.249 53 N C -0.609 174.871 175.510 -0.051 0.000 1.047 53 N CA 0.184 53.213 53.050 -0.036 0.000 0.707 53 N CB -2.193 36.274 38.487 -0.034 0.000 0.937 53 N HN 0.770 nan 8.380 nan 0.000 0.545 54 c N 1.541 120.113 118.600 -0.047 0.000 2.540 54 c HA 0.216 4.786 4.570 0.000 0.000 0.377 54 c C -1.292 172.766 174.090 -0.055 0.000 1.274 54 c CA -1.043 55.252 56.329 -0.057 0.000 1.718 54 c CB -0.154 42.338 42.510 -0.031 0.000 2.391 54 c HN 0.305 nan 8.230 nan 0.000 0.565 55 P HA 0.063 nan 4.420 nan 0.000 0.267 55 P C -0.333 176.943 177.300 -0.040 0.000 1.200 55 P CA 0.019 63.084 63.100 -0.059 0.000 0.772 55 P CB 0.298 31.952 31.700 -0.077 0.000 0.855 56 V N 2.384 122.280 119.914 -0.030 0.000 2.673 56 V HA 0.316 4.436 4.120 0.000 0.000 0.303 56 V C 1.642 177.726 176.094 -0.017 0.000 1.046 56 V CA 1.844 64.132 62.300 -0.020 0.000 1.126 56 V CB -0.191 31.622 31.823 -0.017 0.000 0.934 56 V HN 1.053 nan 8.190 nan 0.000 0.487 57 G N 4.025 112.819 108.800 -0.009 0.000 2.376 57 G HA2 -0.205 3.755 3.960 0.000 0.000 0.208 57 G HA3 -0.205 3.755 3.960 0.000 0.000 0.208 57 G C 0.395 175.299 174.900 0.007 0.000 1.032 57 G CA -0.036 45.063 45.100 -0.002 0.000 0.641 57 G HN 0.718 nan 8.290 nan 0.000 0.503 58 T N 2.464 117.021 114.554 0.005 0.000 2.738 58 T HA 0.500 4.850 4.350 0.000 0.000 0.294 58 T C 1.311 176.028 174.700 0.029 0.000 0.914 58 T CA 0.743 62.861 62.100 0.030 0.000 1.052 58 T CB 1.249 70.131 68.868 0.023 0.000 0.897 58 T HN 0.937 nan 8.240 nan 0.000 0.522 59 S N 3.424 119.144 115.700 0.033 0.000 2.523 59 S HA 0.288 4.758 4.470 0.000 0.000 0.217 59 S C 0.607 175.220 174.600 0.022 0.000 0.996 59 S CA -0.601 57.611 58.200 0.020 0.000 0.921 59 S CB 0.496 63.705 63.200 0.014 0.000 0.829 59 S HN 0.570 nan 8.310 nan 0.000 0.495 60 R N 0.155 120.681 120.500 0.045 0.000 2.698 60 R HA 0.725 5.065 4.340 0.000 0.000 0.275 60 R C -1.968 174.379 176.300 0.078 0.000 1.001 60 R CA -0.715 55.409 56.100 0.040 0.000 0.896 60 R CB 2.429 32.751 30.300 0.037 0.000 1.218 60 R HN 0.083 nan 8.270 nan 0.000 0.462 61 V N 1.041 120.991 119.914 0.060 0.000 2.656 61 V HA 0.463 4.583 4.120 0.000 0.000 0.307 61 V C -0.427 175.778 176.094 0.184 0.000 1.051 61 V CA -0.723 61.631 62.300 0.089 0.000 0.893 61 V CB 2.227 34.110 31.823 0.100 0.000 0.999 61 V HN 0.749 nan 8.190 nan 0.000 0.426 62 T N 4.091 118.704 114.554 0.099 0.000 2.772 62 T HA 0.646 4.996 4.350 0.000 0.000 0.288 62 T C 0.126 174.815 174.700 -0.018 0.000 0.994 62 T CA -0.153 62.001 62.100 0.090 0.000 0.951 62 T CB 1.280 70.148 68.868 -0.000 0.000 0.933 62 T HN 0.957 nan 8.240 nan 0.000 0.447 63 A N 2.956 125.688 122.820 -0.147 0.000 2.327 63 A HA 0.690 5.010 4.320 0.000 0.000 0.283 63 A C 0.372 177.512 177.584 -0.740 0.000 1.127 63 A CA -0.502 51.118 52.037 -0.695 0.000 0.810 63 A CB 0.628 18.792 19.000 -1.393 0.000 1.066 63 A HN 0.639 nan 8.150 nan 0.000 0.492 64 S N 1.437 116.635 115.700 -0.836 0.000 2.659 64 S HA 0.655 5.125 4.470 0.000 0.000 0.312 64 S C -1.260 172.985 174.600 -0.593 0.000 1.114 64 S CA -0.437 57.429 58.200 -0.558 0.000 1.063 64 S CB -0.174 62.834 63.200 -0.321 0.000 0.996 64 S HN 0.404 nan 8.310 nan 0.000 0.478 65 F N 2.866 122.737 119.950 -0.131 0.000 2.408 65 F HA 0.622 5.149 4.527 0.000 0.000 0.344 65 F C 0.857 176.656 175.800 -0.002 0.000 1.112 65 F CA -0.305 57.648 58.000 -0.079 0.000 1.096 65 F CB 1.849 40.838 39.000 -0.017 0.000 1.129 65 F HN 0.460 nan 8.300 nan 0.000 0.486 66 S N 1.634 117.453 115.700 0.198 0.000 2.570 66 S HA 0.937 5.408 4.470 0.000 0.000 0.286 66 S C -0.552 174.182 174.600 0.224 0.000 1.099 66 S CA -0.173 58.120 58.200 0.155 0.000 0.913 66 S CB 1.705 64.933 63.200 0.046 0.000 1.085 66 S HN 1.164 nan 8.310 nan 0.000 0.480 67 G N 0.965 109.916 108.800 0.251 0.000 2.361 67 G HA2 0.536 4.496 3.960 0.000 0.000 0.299 67 G HA3 0.536 4.496 3.960 0.000 0.000 0.299 67 G C -0.926 174.117 174.900 0.237 0.000 1.544 67 G CA -0.163 45.112 45.100 0.292 0.000 0.860 67 G HN 1.131 nan 8.290 nan 0.000 0.610 68 A N 0.009 122.936 122.820 0.178 0.000 2.451 68 A HA 0.784 5.104 4.320 0.000 0.000 0.266 68 A C 0.941 178.582 177.584 0.094 0.000 1.119 68 A CA 1.017 53.114 52.037 0.100 0.000 0.786 68 A CB 0.112 19.155 19.000 0.072 0.000 1.061 68 A HN 2.295 nan 8.150 nan 0.000 0.503 69 A N 2.814 125.631 122.820 -0.006 0.000 2.263 69 A HA 0.800 5.120 4.320 0.000 0.000 0.318 69 A C -0.099 177.467 177.584 -0.030 0.000 1.111 69 A CA -0.069 51.922 52.037 -0.076 0.000 0.901 69 A CB 0.693 19.579 19.000 -0.189 0.000 1.280 69 A HN 0.957 nan 8.150 nan 0.000 0.503 70 D N -2.404 117.978 120.400 -0.030 0.000 2.727 70 D HA 0.385 5.025 4.640 0.000 0.000 0.264 70 D C 0.889 177.177 176.300 -0.020 0.000 1.101 70 D CA 0.291 54.285 54.000 -0.009 0.000 1.122 70 D CB 0.246 41.056 40.800 0.017 0.000 1.390 70 D HN 0.371 nan 8.370 nan 0.000 0.606 71 S N -1.599 114.096 115.700 -0.008 0.000 2.469 71 S HA -0.185 4.285 4.470 0.000 0.000 0.238 71 S C 1.751 176.346 174.600 -0.008 0.000 0.998 71 S CA 1.497 59.690 58.200 -0.013 0.000 0.957 71 S CB -1.400 61.797 63.200 -0.005 0.000 0.764 71 S HN 0.724 nan 8.310 nan 0.000 0.514 72 T N -2.433 112.135 114.554 0.023 0.000 2.995 72 T HA 0.403 4.753 4.350 0.000 0.000 0.269 72 T C 1.812 176.493 174.700 -0.032 0.000 1.091 72 T CA 1.224 63.365 62.100 0.068 0.000 1.128 72 T CB -0.563 68.426 68.868 0.203 0.000 0.891 72 T HN 1.061 nan 8.240 nan 0.000 0.492 73 G N 0.052 108.791 108.800 -0.100 0.000 2.349 73 G HA2 -0.186 3.774 3.960 0.000 0.000 0.213 73 G HA3 -0.186 3.774 3.960 0.000 0.000 0.213 73 G C 0.084 174.775 174.900 -0.348 0.000 1.044 73 G CA -0.153 44.789 45.100 -0.262 0.000 0.633 73 G HN 0.584 nan 8.290 nan 0.000 0.506 74 Y N 0.310 120.522 120.300 -0.147 0.000 2.223 74 Y HA 0.529 5.079 4.550 0.000 0.000 0.352 74 Y C 1.069 176.839 175.900 -0.218 0.000 1.293 74 Y CA -0.154 57.842 58.100 -0.173 0.000 1.601 74 Y CB 0.075 38.512 38.460 -0.038 0.000 1.407 74 Y HN 0.199 nan 8.280 nan 0.000 0.639 75 Y N 0.821 121.217 120.300 0.160 0.000 2.377 75 Y HA 0.114 4.664 4.550 0.000 0.000 0.330 75 Y C 0.615 176.544 175.900 0.049 0.000 1.108 75 Y CA -0.508 57.633 58.100 0.069 0.000 1.308 75 Y CB 0.322 38.808 38.460 0.043 0.000 1.216 75 Y HN 0.296 nan 8.280 nan 0.000 0.518 76 K N 2.695 123.187 120.400 0.153 0.000 2.436 76 K HA -0.038 4.282 4.320 0.000 0.000 0.275 76 K C -0.170 176.478 176.600 0.080 0.000 0.999 76 K CA -0.352 55.987 56.287 0.088 0.000 0.980 76 K CB 0.369 32.904 32.500 0.058 0.000 0.919 76 K HN 0.662 nan 8.250 nan 0.000 0.484 77 N N 3.112 121.838 118.700 0.044 0.000 2.408 77 N HA -0.007 4.733 4.740 0.000 0.000 0.257 77 N C 0.301 175.820 175.510 0.016 0.000 1.064 77 N CA 0.063 53.126 53.050 0.021 0.000 0.952 77 N CB 1.101 39.588 38.487 0.001 0.000 1.093 77 N HN 0.468 nan 8.380 nan 0.000 0.490 78 Q N 1.805 121.614 119.800 0.014 0.000 2.378 78 Q HA 0.118 4.458 4.340 0.000 0.000 0.205 78 Q C 0.850 176.851 176.000 0.001 0.000 0.954 78 Q CA 0.206 56.014 55.803 0.010 0.000 0.901 78 Q CB -0.184 28.560 28.738 0.010 0.000 0.981 78 Q HN 0.688 nan 8.270 nan 0.000 0.483 79 G N 0.590 109.387 108.800 -0.005 0.000 2.653 79 G HA2 0.166 4.126 3.960 0.000 0.000 0.265 79 G HA3 0.166 4.126 3.960 0.000 0.000 0.265 79 G C 0.974 175.869 174.900 -0.008 0.000 1.237 79 G CA 0.376 45.470 45.100 -0.010 0.000 0.946 79 G HN 0.252 nan 8.290 nan 0.000 0.522 80 T N -2.020 112.529 114.554 -0.009 0.000 2.951 80 T HA 0.265 4.615 4.350 0.000 0.000 0.268 80 T C 1.430 176.125 174.700 -0.008 0.000 1.073 80 T CA 0.793 62.889 62.100 -0.007 0.000 1.134 80 T CB -0.262 68.602 68.868 -0.005 0.000 0.884 80 T HN 0.929 nan 8.240 nan 0.000 0.479 81 A N 1.625 124.437 122.820 -0.014 0.000 2.531 81 A HA 0.363 4.683 4.320 0.000 0.000 0.236 81 A C 0.259 177.834 177.584 -0.015 0.000 1.062 81 A CA -0.139 51.888 52.037 -0.017 0.000 0.760 81 A CB 0.029 19.012 19.000 -0.028 0.000 0.995 81 A HN 0.647 nan 8.150 nan 0.000 0.501 82 Q N 0.138 119.930 119.800 -0.013 0.000 2.359 82 Q HA 0.413 4.754 4.340 0.000 0.000 0.275 82 Q C -0.308 175.682 176.000 -0.017 0.000 1.082 82 Q CA -0.769 55.027 55.803 -0.011 0.000 0.849 82 Q CB 1.300 30.034 28.738 -0.006 0.000 1.377 82 Q HN 0.850 nan 8.270 nan 0.000 0.452 83 N N 0.059 118.750 118.700 -0.015 0.000 2.708 83 N HA -0.223 4.517 4.740 0.000 0.000 0.249 83 N C -1.231 174.258 175.510 -0.035 0.000 1.097 83 N CA 0.506 53.544 53.050 -0.020 0.000 0.710 83 N CB -1.021 37.455 38.487 -0.020 0.000 1.032 83 N HN 0.460 nan 8.380 nan 0.000 0.551 84 I N 0.049 120.598 120.570 -0.036 0.000 2.569 84 I HA 0.306 4.476 4.170 0.000 0.000 0.290 84 I C -1.053 175.038 176.117 -0.044 0.000 1.088 84 I CA -0.535 60.731 61.300 -0.056 0.000 1.047 84 I CB 1.449 39.413 38.000 -0.061 0.000 1.237 84 I HN -0.011 nan 8.210 nan 0.000 0.421 85 Q N 6.186 125.945 119.800 -0.069 0.000 2.458 85 Q HA 0.635 4.975 4.340 0.000 0.000 0.282 85 Q C -1.627 174.338 176.000 -0.059 0.000 1.106 85 Q CA -0.669 55.116 55.803 -0.029 0.000 0.814 85 Q CB 2.309 31.048 28.738 0.002 0.000 1.425 85 Q HN 0.382 nan 8.270 nan 0.000 0.437 86 L N 1.037 122.285 121.223 0.042 0.000 2.307 86 L HA 0.548 4.888 4.340 0.000 0.000 0.284 86 L C -0.329 176.649 176.870 0.179 0.000 1.023 86 L CA -0.326 54.541 54.840 0.045 0.000 0.810 86 L CB 1.237 43.326 42.059 0.051 0.000 1.231 86 L HN 0.788 nan 8.230 nan 0.000 0.423 87 E N 2.604 122.862 120.200 0.097 0.000 2.199 87 E HA 0.526 4.876 4.350 0.000 0.000 0.269 87 E C -1.687 175.096 176.600 0.304 0.000 0.899 87 E CA -0.771 55.789 56.400 0.267 0.000 0.772 87 E CB 2.271 32.024 29.700 0.089 0.000 1.155 87 E HN 0.370 nan 8.360 nan 0.000 0.408 88 L N 3.668 125.080 121.223 0.315 0.000 2.341 88 L HA 0.439 4.779 4.340 0.000 0.000 0.278 88 L C -1.086 175.839 176.870 0.092 0.000 1.005 88 L CA -0.116 54.810 54.840 0.144 0.000 0.818 88 L CB 1.482 43.495 42.059 -0.078 0.000 1.259 88 L HN 0.681 nan 8.230 nan 0.000 0.418 89 Q N 1.540 121.344 119.800 0.007 0.000 2.496 89 Q HA 0.378 4.718 4.340 0.000 0.000 0.286 89 Q C -0.972 174.928 176.000 -0.168 0.000 1.103 89 Q CA -0.837 54.897 55.803 -0.114 0.000 0.813 89 Q CB 2.374 30.958 28.738 -0.257 0.000 1.444 89 Q HN 0.790 nan 8.270 nan 0.000 0.443 90 D N -0.718 119.601 120.400 -0.136 0.000 2.261 90 D HA 0.014 4.654 4.640 0.000 0.000 0.289 90 D C -0.080 176.129 176.300 -0.152 0.000 1.162 90 D CA 0.173 54.118 54.000 -0.090 0.000 1.089 90 D CB 0.239 41.028 40.800 -0.018 0.000 1.162 90 D HN 0.333 nan 8.370 nan 0.000 0.521 91 D N -1.706 118.628 120.400 -0.109 0.000 2.623 91 D HA 0.238 4.878 4.640 0.000 0.000 0.252 91 D C -0.274 175.966 176.300 -0.100 0.000 1.294 91 D CA -0.036 53.884 54.000 -0.132 0.000 0.824 91 D CB 0.475 41.222 40.800 -0.090 0.000 1.070 91 D HN 0.155 nan 8.370 nan 0.000 0.487 92 S N -0.902 114.746 115.700 -0.086 0.000 2.952 92 S HA 0.307 4.777 4.470 0.000 0.000 0.251 92 S C 1.049 175.619 174.600 -0.050 0.000 1.021 92 S CA -0.072 58.095 58.200 -0.054 0.000 1.067 92 S CB 1.506 64.690 63.200 -0.027 0.000 1.002 92 S HN 0.323 nan 8.310 nan 0.000 0.574 93 G N 2.978 111.730 108.800 -0.080 0.000 2.246 93 G HA2 -0.222 3.738 3.960 0.000 0.000 0.273 93 G HA3 -0.222 3.738 3.960 0.000 0.000 0.273 93 G C -0.538 174.352 174.900 -0.017 0.000 1.055 93 G CA -0.397 44.673 45.100 -0.049 0.000 0.851 93 G HN 0.512 nan 8.290 nan 0.000 0.500 94 N N 0.644 119.328 118.700 -0.027 0.000 2.443 94 N HA 0.339 5.079 4.740 0.000 0.000 0.269 94 N C -0.281 175.229 175.510 0.000 0.000 0.985 94 N CA -0.384 52.664 53.050 -0.002 0.000 0.921 94 N CB 1.425 39.915 38.487 0.005 0.000 1.195 94 N HN 0.110 nan 8.380 nan 0.000 0.492 95 T N 2.392 116.961 114.554 0.026 0.000 2.834 95 T HA 0.183 4.533 4.350 0.000 0.000 0.298 95 T C 1.066 175.765 174.700 -0.001 0.000 0.966 95 T CA -0.030 62.097 62.100 0.045 0.000 1.141 95 T CB 0.443 69.350 68.868 0.066 0.000 0.905 95 T HN 0.255 nan 8.240 nan 0.000 0.535 96 L N 4.286 125.491 121.223 -0.030 0.000 2.783 96 L HA 0.291 4.631 4.340 0.000 0.000 0.235 96 L C 0.615 177.491 176.870 0.010 0.000 1.260 96 L CA -0.801 53.982 54.840 -0.094 0.000 1.184 96 L CB -0.452 41.334 42.059 -0.456 0.000 1.472 96 L HN 0.485 nan 8.230 nan 0.000 0.426 97 N N 0.537 119.220 118.700 -0.029 0.000 2.371 97 N HA -0.010 4.730 4.740 0.000 0.000 0.243 97 N C 0.514 175.960 175.510 -0.107 0.000 1.287 97 N CA 0.083 53.015 53.050 -0.197 0.000 0.911 97 N CB 0.631 38.925 38.487 -0.322 0.000 1.142 97 N HN 0.147 nan 8.380 nan 0.000 0.451 98 T N -0.244 114.127 114.554 -0.304 0.000 2.891 98 T HA 0.226 4.576 4.350 0.000 0.000 0.296 98 T C 1.248 175.945 174.700 -0.004 0.000 1.025 98 T CA 1.444 63.531 62.100 -0.023 0.000 1.149 98 T CB -0.496 68.324 68.868 -0.080 0.000 1.007 98 T HN 0.664 nan 8.240 nan 0.000 0.528 99 G N 3.053 111.893 108.800 0.066 0.000 2.279 99 G HA2 -0.079 3.881 3.960 0.000 0.000 0.223 99 G HA3 -0.079 3.881 3.960 0.000 0.000 0.223 99 G C 0.438 175.367 174.900 0.049 0.000 1.015 99 G CA 0.028 45.146 45.100 0.030 0.000 0.621 99 G HN 1.350 nan 8.290 nan 0.000 0.506 100 A N 0.483 123.357 122.820 0.091 0.000 2.406 100 A HA 0.699 5.019 4.320 0.000 0.000 0.243 100 A C 0.769 178.455 177.584 0.171 0.000 1.082 100 A CA 1.560 53.664 52.037 0.112 0.000 0.786 100 A CB 0.234 19.299 19.000 0.108 0.000 1.029 100 A HN 1.880 nan 8.150 nan 0.000 0.495 101 T N -0.747 113.877 114.554 0.117 0.000 2.900 101 T HA 0.683 5.033 4.350 0.000 0.000 0.295 101 T C -0.779 173.984 174.700 0.105 0.000 1.044 101 T CA -0.869 61.262 62.100 0.051 0.000 0.995 101 T CB 1.622 70.476 68.868 -0.024 0.000 1.072 101 T HN 0.740 nan 8.240 nan 0.000 0.473 102 K N 1.136 121.593 120.400 0.095 0.000 2.378 102 K HA 0.624 4.944 4.320 0.000 0.000 0.252 102 K C -1.204 175.541 176.600 0.242 0.000 0.931 102 K CA -0.571 55.828 56.287 0.188 0.000 0.794 102 K CB 2.035 34.720 32.500 0.309 0.000 1.181 102 K HN 0.797 nan 8.250 nan 0.000 0.425 103 T N 2.451 117.136 114.554 0.219 0.000 2.829 103 T HA 0.460 4.810 4.350 0.000 0.000 0.280 103 T C -0.697 174.085 174.700 0.136 0.000 0.999 103 T CA -0.761 61.457 62.100 0.197 0.000 0.983 103 T CB 1.309 70.234 68.868 0.095 0.000 0.968 103 T HN 0.422 nan 8.240 nan 0.000 0.446 104 V N 0.631 120.562 119.914 0.028 0.000 2.914 104 V HA 0.633 4.753 4.120 0.000 0.000 0.314 104 V C -0.627 175.403 176.094 -0.106 0.000 1.084 104 V CA -1.224 60.992 62.300 -0.140 0.000 0.963 104 V CB 1.966 33.504 31.823 -0.475 0.000 1.025 104 V HN 0.646 nan 8.190 nan 0.000 0.432 105 Q N 1.497 121.247 119.800 -0.083 0.000 2.314 105 Q HA 0.432 4.772 4.340 0.000 0.000 0.258 105 Q C -0.433 175.528 176.000 -0.065 0.000 0.954 105 Q CA -0.232 55.541 55.803 -0.051 0.000 0.890 105 Q CB 1.905 30.625 28.738 -0.030 0.000 1.210 105 Q HN 0.751 nan 8.270 nan 0.000 0.410 106 V N 2.809 122.699 119.914 -0.040 0.000 2.508 106 V HA -0.049 4.071 4.120 0.000 0.000 0.281 106 V C 0.300 176.377 176.094 -0.027 0.000 1.041 106 V CA -0.344 61.934 62.300 -0.036 0.000 1.016 106 V CB 0.881 32.695 31.823 -0.014 0.000 0.984 106 V HN 0.644 nan 8.190 nan 0.000 0.478 107 D N 3.406 123.789 120.400 -0.028 0.000 2.339 107 D HA 0.050 4.690 4.640 0.000 0.000 0.256 107 D C 0.874 177.161 176.300 -0.021 0.000 1.214 107 D CA -0.015 53.972 54.000 -0.022 0.000 0.877 107 D CB 1.034 41.819 40.800 -0.024 0.000 1.111 107 D HN 0.627 nan 8.370 nan 0.000 0.478 108 D N 1.859 122.249 120.400 -0.017 0.000 2.117 108 D HA -0.188 4.452 4.640 0.000 0.000 0.198 108 D C 1.816 178.106 176.300 -0.017 0.000 0.982 108 D CA 1.631 55.621 54.000 -0.016 0.000 0.828 108 D CB 0.088 40.881 40.800 -0.012 0.000 0.967 108 D HN 0.411 nan 8.370 nan 0.000 0.464 109 S N -0.553 115.137 115.700 -0.018 0.000 2.370 109 S HA -0.199 4.271 4.470 0.000 0.000 0.226 109 S C 2.070 176.657 174.600 -0.021 0.000 1.033 109 S CA 1.743 59.932 58.200 -0.018 0.000 1.011 109 S CB -0.749 62.440 63.200 -0.019 0.000 0.852 109 S HN 0.311 nan 8.310 nan 0.000 0.457 110 S N -0.011 115.674 115.700 -0.025 0.000 2.517 110 S HA 0.180 4.650 4.470 0.000 0.000 0.214 110 S C 0.424 175.009 174.600 -0.027 0.000 0.991 110 S CA -0.001 58.182 58.200 -0.028 0.000 0.906 110 S CB -0.375 62.803 63.200 -0.037 0.000 0.789 110 S HN 0.426 nan 8.310 nan 0.000 0.513 111 Q N 1.003 120.788 119.800 -0.025 0.000 2.470 111 Q HA -0.143 4.197 4.340 0.000 0.000 0.294 111 Q C -0.425 175.559 176.000 -0.027 0.000 1.356 111 Q CA 1.028 56.816 55.803 -0.025 0.000 0.805 111 Q CB -2.727 25.997 28.738 -0.024 0.000 1.157 111 Q HN 0.949 nan 8.270 nan 0.000 0.431 112 S N -2.526 113.157 115.700 -0.028 0.000 2.567 112 S HA 0.890 5.360 4.470 0.000 0.000 0.270 112 S C -1.079 173.501 174.600 -0.034 0.000 1.152 112 S CA -0.469 57.713 58.200 -0.029 0.000 0.835 112 S CB 2.502 65.685 63.200 -0.028 0.000 1.115 112 S HN 0.754 nan 8.310 nan 0.000 0.459 113 A N 1.132 123.926 122.820 -0.044 0.000 2.435 113 A HA 0.937 5.257 4.320 0.000 0.000 0.304 113 A C -0.809 176.739 177.584 -0.061 0.000 1.064 113 A CA -0.746 51.238 52.037 -0.088 0.000 0.727 113 A CB 1.027 19.924 19.000 -0.170 0.000 1.284 113 A HN 1.619 nan 8.150 nan 0.000 0.415 114 H N -0.833 118.083 119.070 -0.257 0.000 2.806 114 H HA 0.748 5.304 4.556 0.000 0.000 0.367 114 H C -2.052 173.106 175.328 -0.284 0.000 1.136 114 H CA -0.922 55.021 56.048 -0.176 0.000 1.178 114 H CB 1.251 30.982 29.762 -0.052 0.000 1.718 114 H HN 0.369 nan 8.280 nan 0.000 0.540 115 F N 4.061 123.904 119.950 -0.178 0.000 2.385 115 F HA 0.325 4.852 4.527 0.000 0.000 0.360 115 F C -2.204 173.457 175.800 -0.232 0.000 1.122 115 F CA -2.523 55.364 58.000 -0.188 0.000 1.090 115 F CB 1.847 40.881 39.000 0.057 0.000 1.150 115 F HN 0.439 nan 8.300 nan 0.000 0.472 116 P HA 0.301 nan 4.420 nan 0.000 0.288 116 P C -0.927 176.377 177.300 0.006 0.000 1.363 116 P CA 0.063 63.123 63.100 -0.067 0.000 0.837 116 P CB 0.891 32.531 31.700 -0.099 0.000 0.981 117 L N 3.407 124.655 121.223 0.041 0.000 2.303 117 L HA 0.614 4.954 4.340 0.000 0.000 0.266 117 L C 0.617 177.480 176.870 -0.012 0.000 1.011 117 L CA -0.902 53.938 54.840 0.000 0.000 0.818 117 L CB 1.998 44.069 42.059 0.019 0.000 1.326 117 L HN 0.332 nan 8.230 nan 0.000 0.435 118 Q N 0.454 120.220 119.800 -0.056 0.000 2.359 118 Q HA 0.770 5.110 4.340 0.000 0.000 0.274 118 Q C -1.792 174.351 176.000 0.239 0.000 1.074 118 Q CA -0.876 54.946 55.803 0.031 0.000 0.810 118 Q CB 2.832 31.448 28.738 -0.204 0.000 1.342 118 Q HN 0.331 nan 8.270 nan 0.000 0.427 119 V N 2.041 122.204 119.914 0.415 0.000 2.656 119 V HA 0.722 4.842 4.120 0.000 0.000 0.307 119 V C -0.527 175.748 176.094 0.301 0.000 1.051 119 V CA -0.687 61.830 62.300 0.361 0.000 0.893 119 V CB 1.850 33.750 31.823 0.129 0.000 0.999 119 V HN 0.934 nan 8.190 nan 0.000 0.426 120 R N 3.117 123.629 120.500 0.019 0.000 2.799 120 R HA 0.932 5.272 4.340 0.000 0.000 0.270 120 R C -0.941 175.201 176.300 -0.264 0.000 1.010 120 R CA -0.717 55.205 56.100 -0.297 0.000 0.916 120 R CB 2.120 31.894 30.300 -0.875 0.000 1.228 120 R HN 0.740 nan 8.270 nan 0.000 0.469 121 A N 2.414 125.072 122.820 -0.271 0.000 2.304 121 A HA 0.736 5.056 4.320 0.000 0.000 0.301 121 A C -0.290 177.127 177.584 -0.280 0.000 1.132 121 A CA -0.886 51.014 52.037 -0.228 0.000 0.819 121 A CB 0.657 19.545 19.000 -0.187 0.000 1.094 121 A HN 0.777 nan 8.150 nan 0.000 0.492 122 L N -0.939 120.126 121.223 -0.264 0.000 2.469 122 L HA 0.876 5.216 4.340 0.000 0.000 0.256 122 L C -0.695 176.048 176.870 -0.213 0.000 1.006 122 L CA -0.563 54.111 54.840 -0.276 0.000 0.832 122 L CB 2.083 43.914 42.059 -0.381 0.000 1.421 122 L HN 0.542 nan 8.230 nan 0.000 0.410 123 T N 0.679 115.129 114.554 -0.173 0.000 2.864 123 T HA 0.419 4.769 4.350 0.000 0.000 0.310 123 T C 0.728 175.365 174.700 -0.105 0.000 1.040 123 T CA -0.309 61.719 62.100 -0.119 0.000 0.977 123 T CB 1.123 69.937 68.868 -0.090 0.000 0.976 123 T HN 0.508 nan 8.240 nan 0.000 0.459 124 V N 4.938 124.801 119.914 -0.084 0.000 2.307 124 V HA -0.065 4.055 4.120 0.000 0.000 0.245 124 V C 2.133 178.212 176.094 -0.026 0.000 1.045 124 V CA 1.543 63.817 62.300 -0.043 0.000 1.024 124 V CB -0.237 31.597 31.823 0.019 0.000 0.651 124 V HN 0.753 nan 8.190 nan 0.000 0.449 125 N N -0.298 118.388 118.700 -0.023 0.000 2.392 125 N HA 0.250 4.990 4.740 0.000 0.000 0.177 125 N C 0.937 176.431 175.510 -0.027 0.000 1.066 125 N CA 1.014 54.053 53.050 -0.018 0.000 0.895 125 N CB 0.679 39.160 38.487 -0.010 0.000 0.988 125 N HN 0.552 nan 8.380 nan 0.000 0.457 126 G N -0.322 108.455 108.800 -0.039 0.000 2.710 126 G HA2 0.215 4.175 3.960 0.000 0.000 0.668 126 G HA3 0.215 4.175 3.960 0.000 0.000 0.668 126 G C 0.281 175.160 174.900 -0.034 0.000 1.320 126 G CA -0.058 45.015 45.100 -0.044 0.000 0.860 126 G HN 0.800 nan 8.290 nan 0.000 0.538 127 G N -1.552 107.229 108.800 -0.032 0.000 2.289 127 G HA2 0.322 4.282 3.960 0.000 0.000 0.280 127 G HA3 0.322 4.282 3.960 0.000 0.000 0.280 127 G C 0.813 175.703 174.900 -0.017 0.000 1.089 127 G CA 1.025 46.114 45.100 -0.018 0.000 0.939 127 G HN 2.571 nan 8.290 nan 0.000 0.499 128 A N 0.600 123.405 122.820 -0.025 0.000 2.522 128 A HA 0.643 4.963 4.320 0.000 0.000 0.256 128 A C 1.155 178.734 177.584 -0.007 0.000 1.086 128 A CA 1.239 53.261 52.037 -0.025 0.000 0.763 128 A CB 0.124 19.100 19.000 -0.040 0.000 1.024 128 A HN 1.990 nan 8.150 nan 0.000 0.502 129 T N 1.095 115.646 114.554 -0.006 0.000 2.897 129 T HA 0.434 4.784 4.350 0.000 0.000 0.278 129 T C 0.272 174.975 174.700 0.003 0.000 0.981 129 T CA -0.565 61.538 62.100 0.004 0.000 0.973 129 T CB 0.613 69.483 68.868 0.003 0.000 1.092 129 T HN 0.777 nan 8.240 nan 0.000 0.543 130 Q N -0.020 119.787 119.800 0.011 0.000 2.421 130 Q HA 0.486 4.826 4.340 0.000 0.000 0.255 130 Q C 0.256 176.256 176.000 0.000 0.000 1.013 130 Q CA 0.629 56.439 55.803 0.011 0.000 0.895 130 Q CB -0.141 28.608 28.738 0.019 0.000 1.271 130 Q HN 1.196 nan 8.270 nan 0.000 0.460 131 G N 0.855 109.652 108.800 -0.005 0.000 2.369 131 G HA2 0.015 3.975 3.960 0.000 0.000 0.293 131 G HA3 0.015 3.975 3.960 0.000 0.000 0.293 131 G C -0.913 173.975 174.900 -0.020 0.000 1.301 131 G CA -0.352 44.742 45.100 -0.010 0.000 0.913 131 G HN 0.756 nan 8.290 nan 0.000 0.540 132 T N -1.403 113.140 114.554 -0.020 0.000 2.899 132 T HA 0.702 5.052 4.350 0.000 0.000 0.284 132 T C 0.272 174.952 174.700 -0.033 0.000 1.004 132 T CA -0.484 61.600 62.100 -0.026 0.000 1.043 132 T CB 1.298 70.154 68.868 -0.020 0.000 1.013 132 T HN 0.706 nan 8.240 nan 0.000 0.518 133 I N 1.815 122.359 120.570 -0.044 0.000 2.382 133 I HA 0.392 4.562 4.170 0.000 0.000 0.286 133 I C -0.428 175.664 176.117 -0.042 0.000 1.002 133 I CA -0.715 60.556 61.300 -0.049 0.000 1.135 133 I CB 1.590 39.546 38.000 -0.073 0.000 1.288 133 I HN 0.543 nan 8.210 nan 0.000 0.448 134 Q N 4.823 124.605 119.800 -0.030 0.000 2.285 134 Q HA 0.842 5.182 4.340 0.000 0.000 0.269 134 Q C -1.359 174.631 176.000 -0.017 0.000 1.030 134 Q CA -0.476 55.312 55.803 -0.024 0.000 0.788 134 Q CB 2.623 31.352 28.738 -0.016 0.000 1.266 134 Q HN 0.800 nan 8.270 nan 0.000 0.438 135 A N 1.749 124.553 122.820 -0.026 0.000 2.577 135 A HA 0.718 5.038 4.320 0.000 0.000 0.297 135 A C -1.815 175.738 177.584 -0.051 0.000 1.060 135 A CA -0.564 51.459 52.037 -0.024 0.000 0.697 135 A CB 1.661 20.651 19.000 -0.018 0.000 1.281 135 A HN 0.571 nan 8.150 nan 0.000 0.402 136 V N 4.143 124.028 119.914 -0.048 0.000 2.443 136 V HA 0.602 4.723 4.120 0.000 0.000 0.293 136 V C -1.056 174.983 176.094 -0.092 0.000 1.021 136 V CA -0.546 61.717 62.300 -0.061 0.000 0.848 136 V CB 0.980 32.787 31.823 -0.027 0.000 0.998 136 V HN 0.709 nan 8.190 nan 0.000 0.424 137 I N 6.318 126.796 120.570 -0.154 0.000 2.297 137 I HA 0.356 4.526 4.170 0.000 0.000 0.291 137 I C 0.556 176.640 176.117 -0.054 0.000 1.033 137 I CA 0.067 61.259 61.300 -0.180 0.000 1.253 137 I CB 1.519 39.303 38.000 -0.361 0.000 1.396 137 I HN 0.523 nan 8.210 nan 0.000 0.476 138 S N 7.116 122.806 115.700 -0.017 0.000 2.565 138 S HA 0.498 4.968 4.470 0.000 0.000 0.274 138 S C -0.260 174.305 174.600 -0.059 0.000 1.309 138 S CA -0.343 57.839 58.200 -0.030 0.000 1.043 138 S CB 1.305 64.490 63.200 -0.024 0.000 0.939 138 S HN 0.417 nan 8.310 nan 0.000 0.504 139 I N 3.625 124.097 120.570 -0.163 0.000 2.571 139 I HA 0.430 4.601 4.170 0.000 0.000 0.289 139 I C -0.669 175.116 176.117 -0.553 0.000 1.115 139 I CA -0.299 60.765 61.300 -0.392 0.000 1.045 139 I CB 1.594 39.328 38.000 -0.445 0.000 1.238 139 I HN 0.780 nan 8.210 nan 0.000 0.424 140 T N 4.264 118.451 114.554 -0.611 0.000 2.908 140 T HA 0.708 5.059 4.350 0.000 0.000 0.290 140 T C -1.083 173.195 174.700 -0.704 0.000 1.034 140 T CA -0.493 61.273 62.100 -0.556 0.000 1.010 140 T CB 1.627 70.343 68.868 -0.252 0.000 1.068 140 T HN 0.377 nan 8.240 nan 0.000 0.481 141 Y N 0.853 121.001 120.300 -0.253 0.000 2.409 141 Y HA 0.603 5.153 4.550 0.000 0.000 0.339 141 Y C 1.101 176.689 175.900 -0.521 0.000 1.033 141 Y CA -0.968 56.885 58.100 -0.411 0.000 1.094 141 Y CB 1.944 40.126 38.460 -0.463 0.000 1.210 141 Y HN 0.949 nan 8.280 nan 0.000 0.456 142 T N -1.227 113.112 114.554 -0.359 0.000 2.940 142 T HA 0.705 5.055 4.350 0.000 0.000 0.288 142 T C -1.293 173.123 174.700 -0.473 0.000 1.033 142 T CA -0.895 61.011 62.100 -0.324 0.000 1.033 142 T CB 1.019 69.823 68.868 -0.107 0.000 1.079 142 T HN 0.428 nan 8.240 nan 0.000 0.496 143 Y N 0.454 120.791 120.300 0.063 0.000 2.462 143 Y HA 0.682 5.232 4.550 0.000 0.000 0.346 143 Y C 0.649 176.568 175.900 0.032 0.000 0.976 143 Y CA -0.815 57.314 58.100 0.048 0.000 1.044 143 Y CB 2.436 40.916 38.460 0.034 0.000 1.230 143 Y HN 1.120 nan 8.280 nan 0.000 0.455 144 S N 0.000 115.801 115.700 0.168 0.000 2.498 144 S HA 0.000 4.470 4.470 0.000 0.000 0.327 144 S CA 0.000 58.259 58.200 0.099 0.000 1.107 144 S CB 0.000 63.238 63.200 0.064 0.000 0.593 144 S HN 0.000 nan 8.310 nan 0.000 0.517