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 2x82_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVQHVGGTYT HIPLSPRTLN AWVKLVEEKK FGAEVVPGFQ ALSEGCTPYD DATA SEQUENCE INQMLNCVGD HQAAMQIIRE IINEEAAEWD VQHPIPAGPL PAGQLREPRG DATA SEQUENCE SDIAGTTSTV EEQIQWMFRP QNPVPVGNIY RRWIQIGLQK CVRMY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.393 177.300 0.155 0.000 1.155 2 P CA 0.000 63.178 63.100 0.131 0.000 0.800 2 P CB 0.000 31.739 31.700 0.065 0.000 0.726 3 V N 0.875 120.882 119.914 0.155 0.000 2.531 3 V HA 0.541 4.662 4.120 0.002 0.000 0.301 3 V C -0.624 175.508 176.094 0.063 0.000 1.034 3 V CA -0.596 61.797 62.300 0.156 0.000 0.865 3 V CB 1.468 33.462 31.823 0.285 0.000 0.995 3 V HN 0.560 nan 8.190 nan 0.000 0.424 4 Q N 2.852 122.661 119.800 0.015 0.000 2.293 4 Q HA 0.514 4.855 4.340 0.002 0.000 0.261 4 Q C -0.511 175.448 176.000 -0.068 0.000 0.960 4 Q CA -0.619 55.167 55.803 -0.027 0.000 0.882 4 Q CB 1.814 30.525 28.738 -0.045 0.000 1.275 4 Q HN 0.901 nan 8.270 nan 0.000 0.445 5 H N 2.919 121.824 119.070 -0.275 0.000 2.741 5 H HA 0.408 4.964 4.556 0.001 0.000 0.261 5 H C -1.053 174.055 175.328 -0.366 0.000 1.365 5 H CA -0.912 54.818 56.048 -0.530 0.000 1.266 5 H CB 0.846 30.183 29.762 -0.709 0.000 1.485 5 H HN 0.571 nan 8.280 nan 0.000 0.529 6 V N 1.645 121.453 119.914 -0.176 0.000 2.409 6 V HA 0.639 4.760 4.120 0.002 0.000 0.290 6 V C 0.497 176.504 176.094 -0.145 0.000 1.017 6 V CA 0.181 62.363 62.300 -0.196 0.000 0.841 6 V CB 0.911 32.653 31.823 -0.135 0.000 1.003 6 V HN 0.859 nan 8.190 nan 0.000 0.426 7 G N 3.025 111.720 108.800 -0.175 0.000 2.207 7 G HA2 0.203 4.164 3.960 0.002 0.000 0.216 7 G HA3 0.203 4.164 3.960 0.002 0.000 0.216 7 G C 1.267 176.126 174.900 -0.068 0.000 1.053 7 G CA 0.360 45.395 45.100 -0.108 0.000 0.764 7 G HN 2.643 nan 8.290 nan 0.000 0.495 8 G N -1.722 107.039 108.800 -0.065 0.000 2.205 8 G HA2 -0.084 3.877 3.960 0.002 0.000 0.269 8 G HA3 -0.084 3.877 3.960 0.002 0.000 0.269 8 G C 0.456 175.374 174.900 0.030 0.000 0.977 8 G CA 1.411 46.551 45.100 0.066 0.000 0.652 8 G HN 1.964 nan 8.290 nan 0.000 0.539 9 T N -0.095 114.446 114.554 -0.023 0.000 2.779 9 T HA 0.563 4.914 4.350 0.002 0.000 0.280 9 T C -0.590 174.056 174.700 -0.091 0.000 0.987 9 T CA -0.521 61.568 62.100 -0.019 0.000 0.966 9 T CB 1.572 70.437 68.868 -0.005 0.000 0.933 9 T HN 0.185 nan 8.240 nan 0.000 0.442 10 Y N 2.391 122.626 120.300 -0.109 0.000 2.350 10 Y HA 0.463 5.014 4.550 0.001 0.000 0.340 10 Y C 1.221 177.068 175.900 -0.087 0.000 1.006 10 Y CA -0.450 57.540 58.100 -0.184 0.000 1.166 10 Y CB 0.967 39.212 38.460 -0.358 0.000 1.168 10 Y HN 0.684 nan 8.280 nan 0.000 0.502 11 T N -0.112 114.477 114.554 0.058 0.000 2.900 11 T HA 0.217 4.568 4.350 0.002 0.000 0.295 11 T C -1.065 173.689 174.700 0.089 0.000 1.044 11 T CA -1.003 61.130 62.100 0.055 0.000 0.995 11 T CB 1.184 70.058 68.868 0.010 0.000 1.072 11 T HN 0.546 nan 8.240 nan 0.000 0.473 12 H N 1.184 120.244 119.070 -0.017 0.000 2.929 12 H HA 0.488 5.044 4.556 0.001 0.000 0.317 12 H C -0.828 174.493 175.328 -0.013 0.000 1.031 12 H CA -0.783 55.251 56.048 -0.023 0.000 1.466 12 H CB 0.147 29.851 29.762 -0.097 0.000 1.482 12 H HN 0.605 nan 8.280 nan 0.000 0.561 13 I N 8.723 129.053 120.570 -0.399 0.000 2.382 13 I HA 0.362 4.533 4.170 0.002 0.000 0.286 13 I C -2.565 173.196 176.117 -0.594 0.000 1.002 13 I CA -2.633 58.425 61.300 -0.404 0.000 1.135 13 I CB 1.487 39.391 38.000 -0.160 0.000 1.288 13 I HN 0.550 nan 8.210 nan 0.000 0.448 14 P HA 0.099 nan 4.420 nan 0.000 0.271 14 P C -0.668 176.588 177.300 -0.073 0.000 1.244 14 P CA -0.197 62.754 63.100 -0.248 0.000 0.793 14 P CB 0.517 32.190 31.700 -0.046 0.000 0.984 15 L N 0.671 121.912 121.223 0.029 0.000 2.455 15 L HA 0.063 4.404 4.340 0.002 0.000 0.272 15 L C 1.368 178.250 176.870 0.020 0.000 1.174 15 L CA -0.103 54.749 54.840 0.021 0.000 0.869 15 L CB -0.117 41.962 42.059 0.033 0.000 1.130 15 L HN 0.458 nan 8.230 nan 0.000 0.474 16 S N 3.774 119.479 115.700 0.008 0.000 2.558 16 S HA 0.054 4.525 4.470 0.002 0.000 0.293 16 S C -1.594 173.024 174.600 0.030 0.000 1.292 16 S CA -0.922 57.286 58.200 0.013 0.000 1.063 16 S CB 0.740 63.944 63.200 0.006 0.000 0.831 16 S HN 0.450 nan 8.310 nan 0.000 0.499 17 P HA -0.110 nan 4.420 nan 0.000 0.217 17 P C 1.400 178.728 177.300 0.046 0.000 1.148 17 P CA 1.335 64.460 63.100 0.043 0.000 0.828 17 P CB 0.055 31.777 31.700 0.035 0.000 0.783 18 R N -1.351 119.170 120.500 0.036 0.000 2.090 18 R HA -0.036 4.304 4.340 0.002 0.000 0.228 18 R C 2.155 178.484 176.300 0.048 0.000 1.110 18 R CA 1.636 57.757 56.100 0.036 0.000 0.973 18 R CB -1.111 29.204 30.300 0.024 0.000 0.869 18 R HN 0.210 nan 8.270 nan 0.000 0.440 19 T N 1.770 116.351 114.554 0.045 0.000 2.652 19 T HA -0.148 4.202 4.350 0.002 0.000 0.267 19 T C 1.896 176.655 174.700 0.098 0.000 1.039 19 T CA 1.256 63.388 62.100 0.054 0.000 1.153 19 T CB -0.262 68.622 68.868 0.027 0.000 0.863 19 T HN 0.112 nan 8.240 nan 0.000 0.428 20 L N 1.213 122.497 121.223 0.102 0.000 2.012 20 L HA -0.149 4.192 4.340 0.002 0.000 0.210 20 L C 2.540 179.517 176.870 0.178 0.000 1.073 20 L CA 1.150 56.086 54.840 0.160 0.000 0.748 20 L CB -0.770 41.367 42.059 0.130 0.000 0.891 20 L HN 0.212 nan 8.230 nan 0.000 0.431 21 N N 0.362 119.127 118.700 0.108 0.000 2.205 21 N HA -0.184 4.557 4.740 0.002 0.000 0.186 21 N C 1.796 177.348 175.510 0.070 0.000 1.015 21 N CA 1.515 54.609 53.050 0.074 0.000 0.862 21 N CB -0.434 38.081 38.487 0.046 0.000 0.986 21 N HN 0.377 nan 8.380 nan 0.000 0.429 22 A N 0.857 123.736 122.820 0.098 0.000 1.873 22 A HA -0.130 4.191 4.320 0.002 0.000 0.215 22 A C 2.072 179.738 177.584 0.138 0.000 1.186 22 A CA 0.957 53.049 52.037 0.091 0.000 0.616 22 A CB -1.118 17.937 19.000 0.091 0.000 0.823 22 A HN 0.585 nan 8.150 nan 0.000 0.442 23 W N 1.072 122.368 121.300 -0.006 0.000 2.315 23 W HA -0.258 4.403 4.660 0.001 0.000 0.323 23 W C 1.733 178.233 176.519 -0.032 0.000 1.233 23 W CA 2.343 59.686 57.345 -0.003 0.000 1.267 23 W CB -0.347 29.131 29.460 0.030 0.000 1.160 23 W HN 0.198 nan 8.180 nan 0.000 0.474 24 V N 1.927 121.738 119.914 -0.172 0.000 2.282 24 V HA -0.369 3.752 4.120 0.002 0.000 0.249 24 V C 2.496 178.418 176.094 -0.286 0.000 1.057 24 V CA 2.506 64.622 62.300 -0.306 0.000 1.032 24 V CB -1.064 30.703 31.823 -0.094 0.000 0.645 24 V HN 0.180 nan 8.190 nan 0.000 0.447 25 K N -0.751 119.556 120.400 -0.156 0.000 2.097 25 K HA -0.153 4.168 4.320 0.002 0.000 0.206 25 K C 2.116 178.603 176.600 -0.189 0.000 1.049 25 K CA 1.091 57.300 56.287 -0.131 0.000 0.933 25 K CB -0.385 32.077 32.500 -0.063 0.000 0.717 25 K HN 0.226 nan 8.250 nan 0.000 0.442 26 L N 1.110 122.206 121.223 -0.213 0.000 1.994 26 L HA -0.165 4.176 4.340 0.002 0.000 0.208 26 L C 2.313 178.919 176.870 -0.440 0.000 1.071 26 L CA 1.434 56.134 54.840 -0.233 0.000 0.745 26 L CB -0.898 41.091 42.059 -0.118 0.000 0.892 26 L HN -0.094 nan 8.230 nan 0.000 0.431 27 V N 0.690 120.148 119.914 -0.760 0.000 2.233 27 V HA -0.295 3.826 4.120 0.002 0.000 0.247 27 V C 2.289 177.936 176.094 -0.745 0.000 1.050 27 V CA 2.028 63.701 62.300 -1.045 0.000 1.010 27 V CB -0.838 30.156 31.823 -1.381 0.000 0.637 27 V HN 0.691 nan 8.190 nan 0.000 0.444 28 E N 0.170 120.086 120.200 -0.473 0.000 2.512 28 E HA -0.183 4.168 4.350 0.002 0.000 0.195 28 E C 1.702 178.199 176.600 -0.171 0.000 1.083 28 E CA 0.773 57.024 56.400 -0.248 0.000 0.873 28 E CB -0.027 29.620 29.700 -0.087 0.000 0.897 28 E HN 0.676 nan 8.360 nan 0.000 0.514 29 E N 2.065 122.142 120.200 -0.205 0.000 2.051 29 E HA -0.083 4.268 4.350 0.002 0.000 0.189 29 E C 1.022 177.566 176.600 -0.093 0.000 0.979 29 E CA 1.146 57.470 56.400 -0.126 0.000 0.803 29 E CB 0.301 29.928 29.700 -0.122 0.000 0.761 29 E HN 0.037 nan 8.360 nan 0.000 0.451 30 K N 0.559 120.890 120.400 -0.115 0.000 2.646 30 K HA 0.170 4.491 4.320 0.002 0.000 0.206 30 K C -0.732 175.839 176.600 -0.048 0.000 1.069 30 K CA -0.298 55.953 56.287 -0.060 0.000 1.067 30 K CB 0.785 33.259 32.500 -0.042 0.000 0.807 30 K HN 0.015 nan 8.250 nan 0.000 0.482 31 K N 0.809 121.148 120.400 -0.101 0.000 5.502 31 K HA -0.207 4.114 4.320 0.002 0.000 0.379 31 K C -0.942 175.609 176.600 -0.081 0.000 0.908 31 K CA 0.245 56.482 56.287 -0.083 0.000 1.130 31 K CB -1.333 31.271 32.500 0.172 0.000 1.893 31 K HN 0.323 nan 8.250 nan 0.000 0.379 32 F N -1.747 117.957 119.950 -0.410 0.000 2.969 32 F HA -0.266 4.263 4.527 0.003 0.000 0.273 32 F C 1.237 176.904 175.800 -0.221 0.000 0.986 32 F CA 0.962 58.697 58.000 -0.442 0.000 0.926 32 F CB -1.612 36.890 39.000 -0.831 0.000 0.887 32 F HN 0.551 nan 8.300 nan 0.000 0.816 33 G N 0.030 108.769 108.800 -0.102 0.000 2.535 33 G HA2 0.516 4.477 3.960 0.002 0.000 0.282 33 G HA3 0.516 4.477 3.960 0.002 0.000 0.282 33 G C 1.008 175.893 174.900 -0.024 0.000 1.350 33 G CA -0.267 44.810 45.100 -0.039 0.000 1.039 33 G HN 0.581 nan 8.290 nan 0.000 0.509 34 A N -0.331 122.486 122.820 -0.004 0.000 1.917 34 A HA -0.131 4.190 4.320 0.002 0.000 0.219 34 A C 2.183 179.775 177.584 0.015 0.000 1.182 34 A CA 2.290 54.334 52.037 0.012 0.000 0.633 34 A CB -0.562 18.446 19.000 0.012 0.000 0.819 34 A HN 0.759 nan 8.150 nan 0.000 0.448 35 E N 0.970 121.167 120.200 -0.005 0.000 2.160 35 E HA -0.184 4.167 4.350 0.002 0.000 0.195 35 E C 1.942 178.567 176.600 0.041 0.000 0.991 35 E CA 1.961 58.365 56.400 0.008 0.000 0.810 35 E CB -1.460 28.229 29.700 -0.018 0.000 0.742 35 E HN 0.785 nan 8.360 nan 0.000 0.466 36 V N -0.262 119.655 119.914 0.005 0.000 2.453 36 V HA -0.223 3.898 4.120 0.002 0.000 0.252 36 V C 2.394 178.659 176.094 0.285 0.000 1.068 36 V CA 1.619 63.970 62.300 0.084 0.000 1.070 36 V CB -0.841 30.923 31.823 -0.098 0.000 0.664 36 V HN 0.114 nan 8.190 nan 0.000 0.461 37 V N 0.671 120.697 119.914 0.187 0.000 2.273 37 V HA -0.016 4.105 4.120 0.002 0.000 0.242 37 V C 0.595 176.806 176.094 0.194 0.000 1.035 37 V CA 2.329 64.748 62.300 0.198 0.000 1.013 37 V CB -1.704 30.192 31.823 0.122 0.000 0.652 37 V HN 0.470 nan 8.190 nan 0.000 0.452 38 P HA -0.173 nan 4.420 nan 0.000 0.216 38 P C 1.708 179.075 177.300 0.111 0.000 1.154 38 P CA 2.189 65.346 63.100 0.095 0.000 0.865 38 P CB -0.394 31.346 31.700 0.066 0.000 0.789 39 G N -0.990 107.911 108.800 0.170 0.000 2.433 39 G HA2 -0.286 3.675 3.960 0.002 0.000 0.216 39 G HA3 -0.286 3.675 3.960 0.002 0.000 0.216 39 G C 1.424 176.466 174.900 0.238 0.000 1.186 39 G CA 0.461 45.692 45.100 0.218 0.000 0.779 39 G HN 0.136 nan 8.290 nan 0.000 0.543 40 F N 1.439 121.500 119.950 0.185 0.000 2.027 40 F HA -0.210 4.317 4.527 0.000 0.000 0.297 40 F C 3.013 178.727 175.800 -0.143 0.000 1.129 40 F CA 2.279 60.192 58.000 -0.146 0.000 1.195 40 F CB -0.425 38.493 39.000 -0.136 0.000 0.960 40 F HN 0.080 nan 8.300 nan 0.000 0.485 41 Q N 0.249 120.005 119.800 -0.073 0.000 2.142 41 Q HA -0.296 4.045 4.340 0.002 0.000 0.213 41 Q C 2.385 178.242 176.000 -0.239 0.000 1.004 41 Q CA 2.260 57.964 55.803 -0.165 0.000 0.883 41 Q CB -1.271 27.455 28.738 -0.020 0.000 0.939 41 Q HN 0.589 nan 8.270 nan 0.000 0.413 42 A N -0.134 122.597 122.820 -0.148 0.000 1.898 42 A HA -0.028 4.293 4.320 0.002 0.000 0.214 42 A C 2.182 179.678 177.584 -0.146 0.000 1.183 42 A CA 0.823 52.796 52.037 -0.106 0.000 0.622 42 A CB -0.451 18.526 19.000 -0.037 0.000 0.824 42 A HN 0.326 nan 8.150 nan 0.000 0.444 43 L N 0.493 121.604 121.223 -0.185 0.000 2.418 43 L HA -0.032 4.309 4.340 0.002 0.000 0.218 43 L C 2.448 179.133 176.870 -0.309 0.000 1.125 43 L CA 1.095 55.824 54.840 -0.185 0.000 0.835 43 L CB -0.075 41.921 42.059 -0.105 0.000 0.953 43 L HN 0.555 nan 8.230 nan 0.000 0.454 44 S N -2.175 113.220 115.700 -0.509 0.000 2.548 44 S HA 0.030 4.501 4.470 0.002 0.000 0.215 44 S C 0.786 175.176 174.600 -0.349 0.000 0.976 44 S CA -0.348 57.496 58.200 -0.594 0.000 0.908 44 S CB -0.128 62.343 63.200 -1.215 0.000 0.781 44 S HN 0.240 nan 8.310 nan 0.000 0.519 45 E N 1.478 121.526 120.200 -0.253 0.000 2.694 45 E HA 0.163 4.514 4.350 0.002 0.000 0.250 45 E C 1.189 177.739 176.600 -0.084 0.000 0.963 45 E CA 1.196 57.510 56.400 -0.144 0.000 0.949 45 E CB 0.117 29.756 29.700 -0.101 0.000 0.911 45 E HN 0.684 nan 8.360 nan 0.000 0.500 46 G N 2.981 111.751 108.800 -0.050 0.000 2.179 46 G HA2 -0.313 3.648 3.960 0.002 0.000 0.260 46 G HA3 -0.313 3.648 3.960 0.002 0.000 0.260 46 G C 0.506 175.425 174.900 0.033 0.000 0.977 46 G CA 0.149 45.256 45.100 0.012 0.000 0.641 46 G HN 0.615 nan 8.290 nan 0.000 0.533 47 C N 2.088 121.380 119.300 -0.014 0.000 2.657 47 C HA 0.626 5.086 4.460 0.002 0.000 0.404 47 C C 1.578 176.601 174.990 0.055 0.000 1.291 47 C CA 0.412 59.448 59.018 0.029 0.000 2.218 47 C CB 0.456 28.176 27.740 -0.033 0.000 2.687 47 C HN 0.833 nan 8.230 nan 0.000 0.634 48 T N 0.423 115.050 114.554 0.122 0.000 2.882 48 T HA 0.226 4.577 4.350 0.002 0.000 0.287 48 T C -1.908 172.874 174.700 0.138 0.000 1.014 48 T CA -1.211 60.957 62.100 0.113 0.000 1.049 48 T CB 0.723 69.668 68.868 0.128 0.000 1.001 48 T HN 0.430 nan 8.240 nan 0.000 0.525 49 P HA -0.102 nan 4.420 nan 0.000 0.218 49 P C 1.079 178.504 177.300 0.208 0.000 1.146 49 P CA 0.884 64.119 63.100 0.226 0.000 0.813 49 P CB -0.211 31.464 31.700 -0.041 0.000 0.778 50 Y N 0.985 121.300 120.300 0.024 0.000 2.145 50 Y HA -0.212 4.339 4.550 0.002 0.000 0.286 50 Y C 1.871 177.798 175.900 0.045 0.000 1.145 50 Y CA 1.697 59.794 58.100 -0.005 0.000 1.148 50 Y CB -0.650 37.736 38.460 -0.123 0.000 0.981 50 Y HN -0.105 nan 8.280 nan 0.000 0.507 51 D N 0.574 121.134 120.400 0.267 0.000 2.117 51 D HA -0.199 4.442 4.640 0.002 0.000 0.198 51 D C 2.330 178.652 176.300 0.038 0.000 0.982 51 D CA 1.846 55.953 54.000 0.179 0.000 0.828 51 D CB -0.296 40.641 40.800 0.227 0.000 0.967 51 D HN 0.476 nan 8.370 nan 0.000 0.464 52 I N 1.596 122.203 120.570 0.061 0.000 2.208 52 I HA -0.275 3.896 4.170 0.002 0.000 0.245 52 I C 1.987 178.136 176.117 0.054 0.000 1.097 52 I CA 0.898 62.218 61.300 0.032 0.000 1.363 52 I CB -0.351 37.657 38.000 0.014 0.000 1.051 52 I HN -0.036 nan 8.210 nan 0.000 0.413 53 N N 0.575 119.331 118.700 0.094 0.000 2.223 53 N HA -0.181 4.560 4.740 0.002 0.000 0.185 53 N C 1.836 177.317 175.510 -0.047 0.000 1.016 53 N CA 1.020 54.093 53.050 0.040 0.000 0.863 53 N CB -0.283 38.206 38.487 0.003 0.000 0.983 53 N HN 0.475 nan 8.380 nan 0.000 0.429 54 Q N 0.476 120.197 119.800 -0.132 0.000 2.084 54 Q HA -0.018 4.322 4.340 0.002 0.000 0.202 54 Q C 2.102 178.122 176.000 0.033 0.000 0.978 54 Q CA 0.956 56.705 55.803 -0.090 0.000 0.844 54 Q CB -0.158 28.528 28.738 -0.086 0.000 0.898 54 Q HN 0.474 nan 8.270 nan 0.000 0.426 55 M N 0.086 119.701 119.600 0.024 0.000 2.108 55 M HA -0.195 4.285 4.480 0.002 0.000 0.261 55 M C 2.191 178.659 176.300 0.280 0.000 1.066 55 M CA 1.354 56.685 55.300 0.051 0.000 1.107 55 M CB -0.239 32.179 32.600 -0.304 0.000 1.356 55 M HN 0.168 nan 8.290 nan 0.000 0.406 56 L N -0.398 120.941 121.223 0.192 0.000 2.044 56 L HA -0.177 4.164 4.340 0.002 0.000 0.205 56 L C 2.115 179.108 176.870 0.206 0.000 1.075 56 L CA 0.771 55.757 54.840 0.243 0.000 0.747 56 L CB -0.866 41.282 42.059 0.149 0.000 0.903 56 L HN 0.332 nan 8.230 nan 0.000 0.435 57 N N -0.231 118.547 118.700 0.130 0.000 2.334 57 N HA -0.198 4.543 4.740 0.002 0.000 0.187 57 N C 1.810 177.396 175.510 0.126 0.000 1.016 57 N CA 1.458 54.569 53.050 0.102 0.000 0.879 57 N CB -0.477 38.039 38.487 0.048 0.000 0.965 57 N HN 0.410 nan 8.380 nan 0.000 0.438 58 C N -0.050 119.356 119.300 0.178 0.000 2.457 58 C HA -0.003 4.458 4.460 0.002 0.000 0.278 58 C C 2.268 177.350 174.990 0.153 0.000 1.309 58 C CA 0.412 59.534 59.018 0.172 0.000 1.735 58 C CB -0.759 27.128 27.740 0.245 0.000 1.992 58 C HN 0.383 nan 8.230 nan 0.000 0.493 59 V N -0.694 119.347 119.914 0.211 0.000 3.099 59 V HA 0.449 4.570 4.120 0.002 0.000 0.356 59 V C 1.544 177.793 176.094 0.258 0.000 1.364 59 V CA 0.891 63.330 62.300 0.231 0.000 1.229 59 V CB -0.757 31.166 31.823 0.167 0.000 1.227 59 V HN 0.327 nan 8.190 nan 0.000 0.493 60 G N 1.830 110.730 108.800 0.167 0.000 2.498 60 G HA2 -0.201 3.760 3.960 0.002 0.000 0.219 60 G HA3 -0.201 3.760 3.960 0.002 0.000 0.219 60 G C 0.938 175.889 174.900 0.086 0.000 1.119 60 G CA 0.959 46.135 45.100 0.127 0.000 0.766 60 G HN 0.767 nan 8.290 nan 0.000 0.552 61 D N -0.723 119.696 120.400 0.031 0.000 2.325 61 D HA -0.020 4.620 4.640 0.002 0.000 0.225 61 D C 0.202 176.401 176.300 -0.168 0.000 1.096 61 D CA -0.165 53.796 54.000 -0.066 0.000 0.844 61 D CB -0.530 40.207 40.800 -0.104 0.000 0.925 61 D HN 0.291 nan 8.370 nan 0.000 0.513 62 H N 1.597 120.738 119.070 0.117 0.000 2.565 62 H HA 0.190 4.747 4.556 0.002 0.000 0.231 62 H C 0.773 176.170 175.328 0.115 0.000 1.692 62 H CA -0.232 55.915 56.048 0.166 0.000 1.269 62 H CB 0.808 30.750 29.762 0.300 0.000 1.615 62 H HN 0.091 nan 8.280 nan 0.000 0.554 63 Q N 0.682 120.564 119.800 0.136 0.000 2.488 63 Q HA 0.016 4.357 4.340 0.002 0.000 0.211 63 Q C 1.907 177.950 176.000 0.072 0.000 0.967 63 Q CA 0.317 56.172 55.803 0.088 0.000 0.926 63 Q CB 0.342 29.109 28.738 0.048 0.000 0.992 63 Q HN 0.613 nan 8.270 nan 0.000 0.506 64 A N 0.605 123.484 122.820 0.099 0.000 1.854 64 A HA 0.012 4.333 4.320 0.002 0.000 0.214 64 A C 2.254 179.876 177.584 0.065 0.000 1.192 64 A CA 1.488 53.560 52.037 0.059 0.000 0.611 64 A CB -0.518 18.485 19.000 0.005 0.000 0.832 64 A HN 0.341 nan 8.150 nan 0.000 0.442 65 A N -1.094 121.770 122.820 0.072 0.000 1.898 65 A HA -0.065 4.256 4.320 0.002 0.000 0.216 65 A C 2.104 179.605 177.584 -0.139 0.000 1.181 65 A CA 1.918 53.814 52.037 -0.235 0.000 0.620 65 A CB -0.496 17.861 19.000 -1.072 0.000 0.819 65 A HN 0.380 nan 8.150 nan 0.000 0.442 66 M N -0.530 119.062 119.600 -0.014 0.000 2.144 66 M HA -0.209 4.272 4.480 0.002 0.000 0.260 66 M C 2.169 178.478 176.300 0.014 0.000 1.067 66 M CA 1.733 57.050 55.300 0.029 0.000 1.095 66 M CB -1.424 31.221 32.600 0.074 0.000 1.365 66 M HN 0.624 nan 8.290 nan 0.000 0.406 67 Q N -0.122 119.683 119.800 0.009 0.000 2.020 67 Q HA -0.073 4.268 4.340 0.002 0.000 0.198 67 Q C 2.099 178.094 176.000 -0.008 0.000 0.974 67 Q CA 1.254 57.061 55.803 0.005 0.000 0.829 67 Q CB -0.048 28.693 28.738 0.005 0.000 0.894 67 Q HN 0.458 nan 8.270 nan 0.000 0.433 68 I N 0.574 121.130 120.570 -0.023 0.000 2.185 68 I HA -0.360 3.811 4.170 0.002 0.000 0.246 68 I C 2.064 178.161 176.117 -0.034 0.000 1.088 68 I CA 1.321 62.601 61.300 -0.034 0.000 1.347 68 I CB -0.307 37.662 38.000 -0.052 0.000 1.041 68 I HN 0.298 nan 8.210 nan 0.000 0.415 69 I N -0.163 120.384 120.570 -0.039 0.000 2.315 69 I HA -0.253 3.918 4.170 0.002 0.000 0.248 69 I C 2.708 178.837 176.117 0.020 0.000 1.117 69 I CA 1.021 62.310 61.300 -0.019 0.000 1.404 69 I CB -0.310 37.677 38.000 -0.021 0.000 1.071 69 I HN 0.127 nan 8.210 nan 0.000 0.419 70 R N 1.184 121.698 120.500 0.023 0.000 2.081 70 R HA -0.166 4.175 4.340 0.002 0.000 0.235 70 R C 2.122 178.431 176.300 0.015 0.000 1.131 70 R CA 1.466 57.587 56.100 0.035 0.000 0.960 70 R CB -0.133 30.185 30.300 0.029 0.000 0.856 70 R HN 0.351 nan 8.270 nan 0.000 0.436 71 E N -0.236 119.963 120.200 -0.002 0.000 2.077 71 E HA -0.198 4.153 4.350 0.002 0.000 0.193 71 E C 1.831 178.413 176.600 -0.031 0.000 0.989 71 E CA 1.206 57.596 56.400 -0.016 0.000 0.800 71 E CB -0.055 29.633 29.700 -0.020 0.000 0.746 71 E HN 0.259 nan 8.360 nan 0.000 0.452 72 I N 1.067 121.622 120.570 -0.026 0.000 2.113 72 I HA -0.265 3.906 4.170 0.002 0.000 0.238 72 I C 2.517 178.587 176.117 -0.080 0.000 1.070 72 I CA 1.271 62.542 61.300 -0.048 0.000 1.332 72 I CB -1.026 36.962 38.000 -0.021 0.000 1.044 72 I HN 0.161 nan 8.210 nan 0.000 0.402 73 I N 1.198 121.780 120.570 0.020 0.000 2.143 73 I HA -0.403 3.768 4.170 0.002 0.000 0.245 73 I C 2.329 178.396 176.117 -0.084 0.000 1.068 73 I CA 1.605 62.953 61.300 0.080 0.000 1.326 73 I CB -0.535 37.610 38.000 0.242 0.000 1.028 73 I HN 0.337 nan 8.210 nan 0.000 0.412 74 N N 0.517 119.186 118.700 -0.051 0.000 2.039 74 N HA -0.200 4.541 4.740 0.002 0.000 0.193 74 N C 1.786 177.221 175.510 -0.126 0.000 1.044 74 N CA 1.354 54.363 53.050 -0.068 0.000 0.847 74 N CB -0.432 38.036 38.487 -0.031 0.000 1.030 74 N HN 0.380 nan 8.380 nan 0.000 0.422 75 E N 0.496 120.619 120.200 -0.129 0.000 2.114 75 E HA -0.198 4.153 4.350 0.002 0.000 0.199 75 E C 1.522 177.977 176.600 -0.242 0.000 1.008 75 E CA 1.218 57.529 56.400 -0.148 0.000 0.810 75 E CB 0.130 29.754 29.700 -0.127 0.000 0.739 75 E HN 0.337 nan 8.360 nan 0.000 0.456 76 E N -0.583 119.353 120.200 -0.440 0.000 2.122 76 E HA -0.060 4.291 4.350 0.002 0.000 0.190 76 E C 1.941 178.078 176.600 -0.770 0.000 0.977 76 E CA 0.783 56.719 56.400 -0.774 0.000 0.820 76 E CB -0.068 28.725 29.700 -1.511 0.000 0.770 76 E HN 0.250 nan 8.360 nan 0.000 0.462 77 A N 1.390 123.813 122.820 -0.661 0.000 2.015 77 A HA 0.006 4.327 4.320 0.002 0.000 0.219 77 A C 2.325 179.903 177.584 -0.010 0.000 1.163 77 A CA 1.565 53.456 52.037 -0.244 0.000 0.646 77 A CB -0.287 18.680 19.000 -0.054 0.000 0.806 77 A HN 0.233 nan 8.150 nan 0.000 0.448 78 A N -0.070 122.712 122.820 -0.065 0.000 1.897 78 A HA -0.095 4.226 4.320 0.002 0.000 0.215 78 A C 1.914 179.514 177.584 0.026 0.000 1.181 78 A CA 1.345 53.380 52.037 -0.004 0.000 0.620 78 A CB -0.433 18.548 19.000 -0.031 0.000 0.821 78 A HN 0.576 nan 8.150 nan 0.000 0.443 79 E N -1.048 119.148 120.200 -0.007 0.000 2.077 79 E HA -0.218 4.133 4.350 0.002 0.000 0.193 79 E C 1.870 178.526 176.600 0.094 0.000 0.989 79 E CA 1.052 57.459 56.400 0.012 0.000 0.800 79 E CB -0.318 29.370 29.700 -0.021 0.000 0.746 79 E HN 0.862 nan 8.360 nan 0.000 0.452 80 W N 2.444 123.755 121.300 0.018 0.000 2.321 80 W HA -0.232 4.429 4.660 0.002 0.000 0.306 80 W C 0.983 177.635 176.519 0.221 0.000 1.217 80 W CA 1.715 59.170 57.345 0.183 0.000 1.257 80 W CB -0.069 29.525 29.460 0.223 0.000 1.145 80 W HN 0.067 nan 8.180 nan 0.000 0.509 81 D N -0.157 120.401 120.400 0.263 0.000 2.194 81 D HA -0.113 4.528 4.640 0.002 0.000 0.204 81 D C 2.262 178.584 176.300 0.037 0.000 0.964 81 D CA 1.087 55.186 54.000 0.164 0.000 0.846 81 D CB -0.489 40.405 40.800 0.155 0.000 0.962 81 D HN 0.038 nan 8.370 nan 0.000 0.490 82 V N 0.552 120.466 119.914 0.001 0.000 2.548 82 V HA -0.151 3.970 4.120 0.002 0.000 0.249 82 V C 1.950 177.969 176.094 -0.125 0.000 1.055 82 V CA 1.391 63.663 62.300 -0.048 0.000 1.065 82 V CB -0.289 31.509 31.823 -0.041 0.000 0.681 82 V HN 0.165 nan 8.190 nan 0.000 0.462 83 Q N -1.197 118.474 119.800 -0.215 0.000 2.360 83 Q HA 0.085 4.426 4.340 0.002 0.000 0.202 83 Q C -0.117 175.436 176.000 -0.745 0.000 0.915 83 Q CA 0.254 55.806 55.803 -0.419 0.000 0.943 83 Q CB 0.308 28.782 28.738 -0.441 0.000 1.064 83 Q HN 0.737 nan 8.270 nan 0.000 0.511 84 H N -1.063 117.807 119.070 -0.334 0.000 2.423 84 H HA 0.163 4.720 4.556 0.001 0.000 0.237 84 H C -1.940 173.299 175.328 -0.147 0.000 1.391 84 H CA -1.855 54.020 56.048 -0.290 0.000 1.453 84 H CB 0.917 30.423 29.762 -0.428 0.000 1.484 84 H HN 0.034 nan 8.280 nan 0.000 0.505 85 P HA -0.212 nan 4.420 nan 0.000 0.217 85 P C -0.242 177.060 177.300 0.004 0.000 1.158 85 P CA 0.991 64.072 63.100 -0.031 0.000 0.887 85 P CB 0.393 32.066 31.700 -0.044 0.000 0.792 86 I N -2.226 118.353 120.570 0.014 0.000 8.603 86 I HA -0.181 3.990 4.170 0.002 0.000 0.126 86 I C -2.164 173.963 176.117 0.015 0.000 1.853 86 I CA -0.227 61.088 61.300 0.025 0.000 2.050 86 I CB -0.534 37.489 38.000 0.040 0.000 3.850 86 I HN 0.002 nan 8.210 nan 0.000 0.173 87 P HA 0.484 nan 4.420 nan 0.000 0.274 87 P C -0.958 176.348 177.300 0.011 0.000 1.246 87 P CA -0.382 62.724 63.100 0.009 0.000 0.795 87 P CB 0.671 32.376 31.700 0.008 0.000 1.006 88 A N 1.108 123.932 122.820 0.008 0.000 2.454 88 A HA 0.524 4.845 4.320 0.002 0.000 0.260 88 A C 0.557 178.146 177.584 0.010 0.000 1.106 88 A CA 0.452 52.494 52.037 0.008 0.000 0.780 88 A CB -0.759 18.244 19.000 0.005 0.000 1.044 88 A HN 0.599 nan 8.150 nan 0.000 0.498 89 G N 2.816 111.623 108.800 0.012 0.000 2.666 89 G HA2 0.561 4.522 3.960 0.002 0.000 0.303 89 G HA3 0.561 4.522 3.960 0.002 0.000 0.303 89 G C -2.733 172.177 174.900 0.018 0.000 1.412 89 G CA -1.557 43.551 45.100 0.014 0.000 0.979 89 G HN 0.486 nan 8.290 nan 0.000 0.507 90 P HA -0.164 nan 4.420 nan 0.000 0.091 90 P C 1.697 179.013 177.300 0.027 0.000 0.627 90 P CA 0.152 63.269 63.100 0.028 0.000 1.112 90 P CB -0.001 31.718 31.700 0.031 0.000 1.643 91 L N 2.709 123.948 121.223 0.025 0.000 2.017 91 L HA -0.194 4.146 4.340 0.002 0.000 0.234 91 L C 0.166 177.049 176.870 0.022 0.000 1.097 91 L CA 2.758 57.611 54.840 0.022 0.000 0.816 91 L CB -2.656 39.416 42.059 0.021 0.000 0.914 91 L HN 0.388 nan 8.230 nan 0.000 0.444 92 P HA 0.394 nan 4.420 nan 0.000 0.307 92 P C -0.003 177.313 177.300 0.027 0.000 1.371 92 P CA 0.705 63.823 63.100 0.030 0.000 0.850 92 P CB 1.313 33.034 31.700 0.035 0.000 2.144 93 A N -1.833 121.003 122.820 0.027 0.000 2.032 93 A HA 0.604 4.925 4.320 0.002 0.000 0.169 93 A C 0.988 178.582 177.584 0.017 0.000 1.369 93 A CA 0.719 52.769 52.037 0.021 0.000 2.498 93 A CB -0.334 18.679 19.000 0.023 0.000 2.850 93 A HN 0.477 nan 8.150 nan 0.000 1.174 94 G N -0.977 107.833 108.800 0.016 0.000 2.641 94 G HA2 0.318 4.279 3.960 0.002 0.000 0.211 94 G HA3 0.318 4.279 3.960 0.002 0.000 0.211 94 G C 0.380 175.282 174.900 0.005 0.000 1.338 94 G CA 0.755 45.860 45.100 0.008 0.000 0.572 94 G HN 0.639 nan 8.290 nan 0.000 1.023 95 Q N 0.838 120.643 119.800 0.008 0.000 2.348 95 Q HA 0.094 4.435 4.340 0.002 0.000 0.331 95 Q C 0.010 176.019 176.000 0.016 0.000 1.099 95 Q CA -0.370 55.437 55.803 0.007 0.000 1.021 95 Q CB 0.518 29.267 28.738 0.019 0.000 1.166 95 Q HN 0.332 nan 8.270 nan 0.000 0.393 96 L N 5.083 126.300 121.223 -0.010 0.000 2.601 96 L HA -0.073 4.267 4.340 0.002 0.000 0.277 96 L C 0.248 177.191 176.870 0.122 0.000 1.219 96 L CA 0.701 55.536 54.840 -0.008 0.000 0.915 96 L CB 0.286 42.244 42.059 -0.167 0.000 1.160 96 L HN 0.627 nan 8.230 nan 0.000 0.494 97 R N 4.141 124.748 120.500 0.177 0.000 2.758 97 R HA 0.057 4.398 4.340 0.002 0.000 0.263 97 R C -0.431 176.110 176.300 0.402 0.000 1.010 97 R CA -0.482 55.760 56.100 0.236 0.000 1.114 97 R CB 0.175 30.599 30.300 0.207 0.000 0.985 97 R HN 0.561 nan 8.270 nan 0.000 0.439 98 E N 2.758 123.102 120.200 0.240 0.000 2.398 98 E HA 0.114 4.465 4.350 0.002 0.000 0.263 98 E C -1.971 174.600 176.600 -0.048 0.000 1.046 98 E CA -1.787 54.694 56.400 0.134 0.000 0.908 98 E CB 0.471 30.203 29.700 0.053 0.000 0.963 98 E HN 0.542 nan 8.360 nan 0.000 0.431 99 P HA 0.118 nan 4.420 nan 0.000 0.276 99 P C -0.102 177.076 177.300 -0.204 0.000 1.230 99 P CA -0.197 62.427 63.100 -0.794 0.000 0.776 99 P CB 0.749 31.499 31.700 -1.584 0.000 0.888 100 R N 1.874 122.303 120.500 -0.118 0.000 2.517 100 R HA 0.343 4.684 4.340 0.002 0.000 0.250 100 R C 2.071 178.333 176.300 -0.063 0.000 1.213 100 R CA -0.399 55.758 56.100 0.096 0.000 1.146 100 R CB -1.025 29.323 30.300 0.080 0.000 1.279 100 R HN 0.575 nan 8.270 nan 0.000 0.597 101 G N -0.122 108.763 108.800 0.141 0.000 2.432 101 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 101 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 101 G C 1.044 175.941 174.900 -0.005 0.000 1.135 101 G CA 1.104 46.240 45.100 0.060 0.000 0.767 101 G HN 0.560 nan 8.290 nan 0.000 0.550 102 S N -0.046 115.636 115.700 -0.031 0.000 2.524 102 S HA 0.069 4.540 4.470 0.002 0.000 0.216 102 S C 1.391 175.911 174.600 -0.133 0.000 0.987 102 S CA 0.651 58.815 58.200 -0.060 0.000 0.909 102 S CB 0.217 63.411 63.200 -0.010 0.000 0.781 102 S HN 0.209 nan 8.310 nan 0.000 0.521 103 D N 1.852 122.140 120.400 -0.186 0.000 2.234 103 D HA 0.180 4.821 4.640 0.002 0.000 0.205 103 D C 1.690 177.797 176.300 -0.322 0.000 0.962 103 D CA 0.564 54.462 54.000 -0.169 0.000 0.855 103 D CB -0.103 40.546 40.800 -0.251 0.000 0.951 103 D HN 0.417 nan 8.370 nan 0.000 0.500 104 I N 1.028 121.278 120.570 -0.534 0.000 2.439 104 I HA -0.151 4.020 4.170 0.002 0.000 0.251 104 I C 2.188 177.797 176.117 -0.847 0.000 1.139 104 I CA 0.630 61.493 61.300 -0.728 0.000 1.438 104 I CB 0.036 37.406 38.000 -1.050 0.000 1.085 104 I HN -0.110 nan 8.210 nan 0.000 0.427 105 A N 0.098 122.506 122.820 -0.687 0.000 2.208 105 A HA 0.262 4.583 4.320 0.002 0.000 0.209 105 A C 1.904 179.140 177.584 -0.580 0.000 1.161 105 A CA 0.783 52.288 52.037 -0.887 0.000 0.782 105 A CB -0.592 18.232 19.000 -0.292 0.000 0.816 105 A HN 0.541 nan 8.150 nan 0.000 0.477 106 G N -1.708 106.888 108.800 -0.341 0.000 2.162 106 G HA2 -0.326 3.634 3.960 0.002 0.000 0.260 106 G HA3 -0.326 3.634 3.960 0.002 0.000 0.260 106 G C 0.941 175.807 174.900 -0.055 0.000 0.976 106 G CA 1.159 46.178 45.100 -0.136 0.000 0.655 106 G HN 0.484 nan 8.290 nan 0.000 0.533 107 T N 0.244 114.756 114.554 -0.070 0.000 2.812 107 T HA 0.067 4.418 4.350 0.002 0.000 0.264 107 T C 2.250 176.955 174.700 0.009 0.000 1.042 107 T CA 2.244 64.334 62.100 -0.017 0.000 1.140 107 T CB -0.172 68.688 68.868 -0.013 0.000 0.870 107 T HN 1.031 nan 8.240 nan 0.000 0.445 108 T N -0.010 114.551 114.554 0.012 0.000 3.228 108 T HA 0.459 4.810 4.350 0.002 0.000 0.278 108 T C 0.294 175.035 174.700 0.068 0.000 1.014 108 T CA -0.448 61.674 62.100 0.037 0.000 0.904 108 T CB -0.043 68.847 68.868 0.036 0.000 1.110 108 T HN 0.347 nan 8.240 nan 0.000 0.541 109 S N 0.559 116.301 115.700 0.069 0.000 2.651 109 S HA 0.777 5.247 4.470 0.002 0.000 0.279 109 S C -0.375 174.255 174.600 0.051 0.000 1.148 109 S CA -0.597 57.661 58.200 0.098 0.000 0.837 109 S CB 1.734 65.073 63.200 0.230 0.000 1.138 109 S HN 0.494 nan 8.310 nan 0.000 0.478 110 T N -1.885 112.670 114.554 0.003 0.000 2.948 110 T HA 0.582 4.933 4.350 0.002 0.000 0.285 110 T C 1.036 175.689 174.700 -0.078 0.000 1.019 110 T CA -0.199 61.877 62.100 -0.039 0.000 1.013 110 T CB 1.190 70.013 68.868 -0.075 0.000 1.117 110 T HN 0.950 nan 8.240 nan 0.000 0.533 111 V N 0.928 120.743 119.914 -0.165 0.000 2.343 111 V HA -0.111 4.010 4.120 0.002 0.000 0.247 111 V C 2.403 178.403 176.094 -0.156 0.000 1.051 111 V CA 2.267 64.433 62.300 -0.223 0.000 1.036 111 V CB -1.010 30.462 31.823 -0.586 0.000 0.654 111 V HN 0.980 nan 8.190 nan 0.000 0.451 112 E N 0.285 120.389 120.200 -0.162 0.000 2.070 112 E HA -0.274 4.077 4.350 0.002 0.000 0.197 112 E C 2.139 178.621 176.600 -0.197 0.000 1.004 112 E CA 2.171 58.490 56.400 -0.134 0.000 0.805 112 E CB -0.278 29.348 29.700 -0.122 0.000 0.744 112 E HN 0.739 nan 8.360 nan 0.000 0.451 113 E N 0.281 120.323 120.200 -0.263 0.000 2.110 113 E HA -0.225 4.126 4.350 0.002 0.000 0.193 113 E C 2.193 178.466 176.600 -0.545 0.000 0.988 113 E CA 1.121 57.200 56.400 -0.534 0.000 0.804 113 E CB -0.072 29.311 29.700 -0.528 0.000 0.745 113 E HN 0.319 nan 8.360 nan 0.000 0.458 114 Q N 0.320 120.045 119.800 -0.125 0.000 2.079 114 Q HA -0.125 4.215 4.340 0.002 0.000 0.200 114 Q C 2.178 178.201 176.000 0.038 0.000 0.974 114 Q CA 1.112 56.984 55.803 0.114 0.000 0.840 114 Q CB -0.060 28.734 28.738 0.094 0.000 0.898 114 Q HN 0.299 nan 8.270 nan 0.000 0.430 115 I N 0.363 120.932 120.570 -0.001 0.000 2.394 115 I HA -0.295 3.876 4.170 0.002 0.000 0.251 115 I C 2.547 178.678 176.117 0.023 0.000 1.136 115 I CA 1.052 62.410 61.300 0.095 0.000 1.425 115 I CB -0.103 37.982 38.000 0.142 0.000 1.079 115 I HN 0.274 nan 8.210 nan 0.000 0.425 116 Q N 0.417 120.133 119.800 -0.140 0.000 2.050 116 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 116 Q C 2.171 178.067 176.000 -0.175 0.000 0.980 116 Q CA 1.889 57.566 55.803 -0.210 0.000 0.840 116 Q CB -0.135 28.385 28.738 -0.363 0.000 0.898 116 Q HN 0.438 nan 8.270 nan 0.000 0.424 117 W N 0.191 121.432 121.300 -0.098 0.000 2.338 117 W HA -0.167 4.494 4.660 0.001 0.000 0.304 117 W C 2.049 178.443 176.519 -0.207 0.000 1.212 117 W CA 0.914 58.182 57.345 -0.127 0.000 1.264 117 W CB -0.659 28.724 29.460 -0.129 0.000 1.142 117 W HN 0.369 nan 8.180 nan 0.000 0.512 118 M N -1.933 117.608 119.600 -0.097 0.000 2.229 118 M HA -0.136 4.345 4.480 0.002 0.000 0.264 118 M C 1.451 177.306 176.300 -0.742 0.000 1.063 118 M CA 1.630 56.642 55.300 -0.479 0.000 1.114 118 M CB -0.492 31.671 32.600 -0.728 0.000 1.387 118 M HN -0.203 nan 8.290 nan 0.000 0.420 119 F N -0.570 119.239 119.950 -0.234 0.000 2.740 119 F HA 0.208 4.736 4.527 0.001 0.000 0.304 119 F C 0.982 176.596 175.800 -0.310 0.000 1.098 119 F CA -0.694 57.051 58.000 -0.425 0.000 1.258 119 F CB -0.034 38.368 39.000 -0.995 0.000 1.061 119 F HN -0.022 nan 8.300 nan 0.000 0.598 120 R N 3.089 123.553 120.500 -0.060 0.000 2.619 120 R HA -0.004 4.337 4.340 0.002 0.000 0.268 120 R C -2.140 174.156 176.300 -0.007 0.000 0.990 120 R CA -0.499 55.584 56.100 -0.029 0.000 1.092 120 R CB -0.473 29.816 30.300 -0.018 0.000 0.935 120 R HN -0.001 nan 8.270 nan 0.000 0.415 121 P HA -0.060 nan 4.420 nan 0.000 0.222 121 P C -0.446 176.868 177.300 0.024 0.000 1.157 121 P CA 0.861 63.975 63.100 0.024 0.000 0.816 121 P CB 0.358 32.080 31.700 0.036 0.000 0.813 122 Q N 1.722 121.537 119.800 0.025 0.000 2.337 122 Q HA 0.230 4.571 4.340 0.002 0.000 0.255 122 Q C -0.327 175.693 176.000 0.034 0.000 0.997 122 Q CA -0.525 55.295 55.803 0.028 0.000 0.925 122 Q CB -0.203 28.552 28.738 0.029 0.000 1.212 122 Q HN 0.027 nan 8.270 nan 0.000 0.436 123 N N 2.396 121.114 118.700 0.031 0.000 2.607 123 N HA -0.130 4.610 4.740 0.002 0.000 0.285 123 N C -2.553 172.981 175.510 0.040 0.000 1.151 123 N CA 0.372 53.443 53.050 0.035 0.000 0.749 123 N CB -0.795 37.718 38.487 0.044 0.000 0.923 123 N HN 0.468 nan 8.380 nan 0.000 0.552 124 P HA 0.232 nan 4.420 nan 0.000 0.274 124 P C -0.204 177.098 177.300 0.002 0.000 1.246 124 P CA -0.327 62.771 63.100 -0.003 0.000 0.795 124 P CB 0.974 32.631 31.700 -0.073 0.000 1.006 125 V N 1.957 121.871 119.914 0.001 0.000 2.482 125 V HA 0.261 4.382 4.120 0.002 0.000 0.295 125 V C -2.184 173.853 176.094 -0.095 0.000 1.026 125 V CA -1.876 60.405 62.300 -0.032 0.000 0.856 125 V CB 1.845 33.621 31.823 -0.078 0.000 1.001 125 V HN 0.496 nan 8.190 nan 0.000 0.424 126 P HA 0.078 nan 4.420 nan 0.000 0.249 126 P C 0.988 178.169 177.300 -0.199 0.000 1.737 126 P CA 0.144 63.146 63.100 -0.163 0.000 1.128 126 P CB 0.890 32.517 31.700 -0.122 0.000 1.942 127 V N 1.816 121.603 119.914 -0.212 0.000 2.270 127 V HA -0.071 4.050 4.120 0.002 0.000 0.245 127 V C 2.423 178.377 176.094 -0.235 0.000 1.043 127 V CA 2.001 64.126 62.300 -0.291 0.000 1.014 127 V CB -2.233 29.442 31.823 -0.247 0.000 0.645 127 V HN 0.325 nan 8.190 nan 0.000 0.447 128 G N 1.105 109.828 108.800 -0.129 0.000 2.649 128 G HA2 -0.396 3.565 3.960 0.002 0.000 0.220 128 G HA3 -0.396 3.565 3.960 0.002 0.000 0.220 128 G C 1.397 176.231 174.900 -0.109 0.000 1.189 128 G CA 1.696 46.754 45.100 -0.071 0.000 0.777 128 G HN 0.590 nan 8.290 nan 0.000 0.602 129 N N 0.524 119.141 118.700 -0.138 0.000 2.142 129 N HA -0.002 4.739 4.740 0.002 0.000 0.186 129 N C 2.251 177.660 175.510 -0.169 0.000 1.023 129 N CA 0.795 53.767 53.050 -0.131 0.000 0.852 129 N CB -0.351 38.075 38.487 -0.101 0.000 0.998 129 N HN 0.407 nan 8.380 nan 0.000 0.424 130 I N -0.024 120.398 120.570 -0.246 0.000 2.208 130 I HA -0.299 3.872 4.170 0.002 0.000 0.245 130 I C 2.112 177.819 176.117 -0.684 0.000 1.097 130 I CA 1.055 62.132 61.300 -0.373 0.000 1.363 130 I CB -0.220 37.497 38.000 -0.471 0.000 1.051 130 I HN 0.090 nan 8.210 nan 0.000 0.413 131 Y N 1.759 121.581 120.300 -0.797 0.000 2.242 131 Y HA -0.148 4.404 4.550 0.003 0.000 0.291 131 Y C 2.586 178.304 175.900 -0.303 0.000 1.137 131 Y CA 1.260 58.893 58.100 -0.779 0.000 1.181 131 Y CB -0.405 37.734 38.460 -0.535 0.000 0.989 131 Y HN 0.004 nan 8.280 nan 0.000 0.527 132 R N -0.252 120.118 120.500 -0.215 0.000 2.083 132 R HA -0.209 4.132 4.340 0.002 0.000 0.237 132 R C 2.518 178.832 176.300 0.023 0.000 1.137 132 R CA 1.677 57.736 56.100 -0.069 0.000 0.951 132 R CB -0.401 29.849 30.300 -0.083 0.000 0.851 132 R HN 0.239 nan 8.270 nan 0.000 0.434 133 R N 0.133 120.624 120.500 -0.014 0.000 2.103 133 R HA -0.188 4.152 4.340 0.002 0.000 0.242 133 R C 1.543 177.982 176.300 0.231 0.000 1.142 133 R CA 1.721 57.882 56.100 0.101 0.000 0.960 133 R CB -0.108 30.262 30.300 0.116 0.000 0.858 133 R HN 0.312 nan 8.270 nan 0.000 0.439 134 W N 0.108 121.411 121.300 0.004 0.000 2.467 134 W HA 0.003 4.664 4.660 0.001 0.000 0.275 134 W C 1.813 178.280 176.519 -0.086 0.000 1.239 134 W CA -0.159 57.187 57.345 0.000 0.000 1.266 134 W CB -0.311 29.199 29.460 0.084 0.000 1.112 134 W HN 0.083 nan 8.180 nan 0.000 0.576 135 I N 0.039 120.612 120.570 0.006 0.000 2.716 135 I HA -0.151 4.020 4.170 0.002 0.000 0.259 135 I C 2.327 178.296 176.117 -0.247 0.000 1.172 135 I CA 0.998 62.156 61.300 -0.236 0.000 1.478 135 I CB -1.164 36.520 38.000 -0.526 0.000 1.104 135 I HN 0.134 nan 8.210 nan 0.000 0.439 136 Q N 1.348 121.114 119.800 -0.057 0.000 2.083 136 Q HA -0.146 4.195 4.340 0.002 0.000 0.198 136 Q C 2.375 178.385 176.000 0.016 0.000 0.969 136 Q CA 1.409 57.218 55.803 0.011 0.000 0.838 136 Q CB 0.118 28.927 28.738 0.120 0.000 0.900 136 Q HN 0.421 nan 8.270 nan 0.000 0.436 137 I N 0.440 121.036 120.570 0.043 0.000 2.264 137 I HA -0.220 3.951 4.170 0.002 0.000 0.248 137 I C 2.299 178.418 176.117 0.004 0.000 1.111 137 I CA 1.157 62.479 61.300 0.036 0.000 1.382 137 I CB -0.592 37.441 38.000 0.055 0.000 1.060 137 I HN 0.341 nan 8.210 nan 0.000 0.418 138 G N 1.152 109.943 108.800 -0.016 0.000 2.414 138 G HA2 -0.149 3.812 3.960 0.002 0.000 0.215 138 G HA3 -0.149 3.812 3.960 0.002 0.000 0.215 138 G C 1.689 176.549 174.900 -0.067 0.000 1.188 138 G CA 0.372 45.446 45.100 -0.044 0.000 0.783 138 G HN 0.234 nan 8.290 nan 0.000 0.537 139 L N -0.214 120.962 121.223 -0.078 0.000 2.012 139 L HA -0.178 4.163 4.340 0.002 0.000 0.210 139 L C 3.094 179.966 176.870 0.004 0.000 1.073 139 L CA 1.550 56.372 54.840 -0.030 0.000 0.748 139 L CB -0.650 41.398 42.059 -0.019 0.000 0.891 139 L HN 0.236 nan 8.230 nan 0.000 0.431 140 Q N 0.010 119.818 119.800 0.013 0.000 2.133 140 Q HA -0.294 4.047 4.340 0.002 0.000 0.208 140 Q C 2.252 178.260 176.000 0.013 0.000 0.991 140 Q CA 2.116 57.933 55.803 0.025 0.000 0.867 140 Q CB -0.087 28.669 28.738 0.030 0.000 0.911 140 Q HN 0.294 nan 8.270 nan 0.000 0.417 141 K N -0.590 119.808 120.400 -0.004 0.000 2.026 141 K HA -0.147 4.174 4.320 0.002 0.000 0.208 141 K C 2.014 178.607 176.600 -0.011 0.000 1.048 141 K CA 1.479 57.762 56.287 -0.007 0.000 0.929 141 K CB -0.141 32.349 32.500 -0.017 0.000 0.713 141 K HN 0.272 nan 8.250 nan 0.000 0.439 142 C N 0.110 119.372 119.300 -0.063 0.000 2.425 142 C HA -0.073 4.388 4.460 0.002 0.000 0.277 142 C C 2.525 177.489 174.990 -0.044 0.000 1.280 142 C CA 0.523 59.458 59.018 -0.139 0.000 1.744 142 C CB -0.580 26.865 27.740 -0.493 0.000 1.989 142 C HN 0.328 nan 8.230 nan 0.000 0.491 143 V N 0.562 120.479 119.914 0.004 0.000 2.343 143 V HA -0.202 3.919 4.120 0.002 0.000 0.247 143 V C 2.722 178.862 176.094 0.076 0.000 1.051 143 V CA 1.757 64.090 62.300 0.056 0.000 1.036 143 V CB -0.709 31.146 31.823 0.053 0.000 0.654 143 V HN 0.486 nan 8.190 nan 0.000 0.451 144 R N -0.869 119.664 120.500 0.056 0.000 2.115 144 R HA -0.017 4.323 4.340 0.002 0.000 0.230 144 R C 2.166 178.504 176.300 0.065 0.000 1.111 144 R CA 1.425 57.556 56.100 0.050 0.000 0.976 144 R CB -0.120 30.199 30.300 0.032 0.000 0.870 144 R HN 0.443 nan 8.270 nan 0.000 0.445 145 M N -1.319 118.334 119.600 0.088 0.000 2.501 145 M HA 0.021 4.502 4.480 0.002 0.000 0.261 145 M C 0.318 176.685 176.300 0.112 0.000 1.129 145 M CA 0.349 55.700 55.300 0.085 0.000 1.126 145 M CB 0.184 32.822 32.600 0.063 0.000 1.359 145 M HN 0.009 nan 8.290 nan 0.000 0.471 146 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 146 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 146 Y CB 0.000 38.473 38.460 0.022 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758