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 2xzm_1_M DATA FIRST_RESID 1 DATA SEQUENCE MSFVIEKESD FKYIHRILNT NIDGKRITPI ALTGIRGIGR RFAYIICKVL DATA SEQUENCE KIDPNARAGL LTEDQCNKIT DLIADPEAHG IPTWLLNRIN DFKDGKNYQM DATA SEQUENCE ASNTLDTKMR EDLERLKKIK SHRGLRHFWG LKVRGQHTKT SGRHGVVCGV DATA SEQUENCE VRKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.113 176.300 -0.312 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.760 32.600 0.266 0.000 1.302 2 S N 1.954 117.503 115.700 -0.252 0.000 2.272 2 S HA 0.382 4.852 4.470 0.000 0.000 0.207 2 S C -0.740 173.712 174.600 -0.247 0.000 1.336 2 S CA -0.520 57.472 58.200 -0.347 0.000 1.259 2 S CB -0.684 62.394 63.200 -0.203 0.000 1.130 2 S HN 0.419 nan 8.310 nan 0.000 0.444 3 F N 0.040 119.963 119.950 -0.046 0.000 2.871 3 F HA 0.526 5.053 4.527 0.000 0.000 0.317 3 F C 0.084 175.868 175.800 -0.026 0.000 1.193 3 F CA -1.257 56.724 58.000 -0.031 0.000 1.311 3 F CB -1.133 37.854 39.000 -0.022 0.000 1.380 3 F HN -0.091 nan 8.300 nan 0.000 0.557 4 V N 1.965 121.839 119.914 -0.066 0.000 3.032 4 V HA -0.115 4.005 4.120 0.000 0.000 0.307 4 V C 1.445 177.577 176.094 0.064 0.000 1.097 4 V CA 0.255 62.536 62.300 -0.033 0.000 1.191 4 V CB 0.916 32.694 31.823 -0.075 0.000 0.964 4 V HN 0.645 nan 8.190 nan 0.000 0.494 5 I N 1.444 122.059 120.570 0.074 0.000 3.025 5 I HA 0.138 4.308 4.170 0.000 0.000 0.236 5 I C 0.442 176.596 176.117 0.061 0.000 1.063 5 I CA 0.188 61.534 61.300 0.077 0.000 1.476 5 I CB -0.099 37.950 38.000 0.081 0.000 1.331 5 I HN 0.530 nan 8.210 nan 0.000 0.457 6 E N 2.445 122.683 120.200 0.064 0.000 1.924 6 E HA 0.151 4.501 4.350 0.000 0.000 0.261 6 E C 0.272 176.918 176.600 0.077 0.000 1.088 6 E CA -0.131 56.305 56.400 0.059 0.000 0.909 6 E CB 0.445 30.177 29.700 0.054 0.000 1.112 6 E HN 0.142 nan 8.360 nan 0.000 0.425 7 K N 1.770 122.213 120.400 0.072 0.000 2.269 7 K HA -0.318 4.002 4.320 0.000 0.000 0.230 7 K C 1.259 177.935 176.600 0.127 0.000 0.812 7 K CA 2.027 58.372 56.287 0.097 0.000 0.996 7 K CB -0.137 32.406 32.500 0.072 0.000 0.541 7 K HN 0.362 nan 8.250 nan 0.000 0.801 8 E N 0.191 120.437 120.200 0.077 0.000 2.312 8 E HA -0.256 4.094 4.350 0.000 0.000 0.209 8 E C 1.875 178.491 176.600 0.028 0.000 1.047 8 E CA 2.168 58.587 56.400 0.031 0.000 0.840 8 E CB -0.171 29.518 29.700 -0.018 0.000 0.738 8 E HN 0.480 nan 8.360 nan 0.000 0.478 9 S N -0.941 114.789 115.700 0.052 0.000 2.613 9 S HA 0.022 4.492 4.470 0.000 0.000 0.235 9 S C 1.286 175.932 174.600 0.077 0.000 1.073 9 S CA 0.175 58.396 58.200 0.035 0.000 0.899 9 S CB 0.079 63.288 63.200 0.015 0.000 0.818 9 S HN 0.083 nan 8.310 nan 0.000 0.484 10 D N 0.674 121.142 120.400 0.112 0.000 2.355 10 D HA 0.242 4.882 4.640 0.000 0.000 0.253 10 D C -0.459 175.991 176.300 0.251 0.000 1.187 10 D CA 0.210 54.291 54.000 0.135 0.000 0.900 10 D CB -0.307 40.558 40.800 0.107 0.000 0.915 10 D HN 0.327 nan 8.370 nan 0.000 0.516 11 F N -0.242 119.744 119.950 0.061 0.000 2.678 11 F HA 0.414 4.941 4.527 0.000 0.000 0.308 11 F C -1.633 174.244 175.800 0.128 0.000 1.118 11 F CA -1.231 56.831 58.000 0.103 0.000 0.959 11 F CB 1.251 40.329 39.000 0.130 0.000 1.305 11 F HN -0.348 nan 8.300 nan 0.000 0.443 12 K N 5.163 125.001 120.400 -0.936 0.000 2.575 12 K HA 0.265 4.585 4.320 0.000 0.000 0.236 12 K C -0.255 175.829 176.600 -0.861 0.000 0.976 12 K CA -0.599 55.273 56.287 -0.692 0.000 0.985 12 K CB 1.143 33.347 32.500 -0.493 0.000 1.198 12 K HN 0.514 nan 8.250 nan 0.000 0.464 13 Y N 1.264 121.068 120.300 -0.826 0.000 2.139 13 Y HA -0.154 4.396 4.550 0.000 0.000 0.282 13 Y C 0.810 176.604 175.900 -0.178 0.000 1.179 13 Y CA 1.224 59.083 58.100 -0.401 0.000 1.161 13 Y CB 0.047 38.418 38.460 -0.148 0.000 0.970 13 Y HN 0.436 nan 8.280 nan 0.000 0.511 14 I N -0.353 120.202 120.570 -0.025 0.000 2.466 14 I HA 0.195 4.365 4.170 0.000 0.000 0.289 14 I C -0.497 175.571 176.117 -0.082 0.000 1.026 14 I CA -0.569 60.731 61.300 0.001 0.000 1.078 14 I CB 1.723 39.728 38.000 0.009 0.000 1.249 14 I HN 0.012 nan 8.210 nan 0.000 0.429 15 H N 4.686 123.720 119.070 -0.060 0.000 2.573 15 H HA 0.501 5.057 4.556 0.000 0.000 0.351 15 H C -0.733 174.574 175.328 -0.035 0.000 1.163 15 H CA -1.026 54.990 56.048 -0.053 0.000 1.205 15 H CB 2.287 32.018 29.762 -0.051 0.000 1.605 15 H HN 0.284 nan 8.280 nan 0.000 0.525 16 R N 1.723 122.261 120.500 0.063 0.000 2.294 16 R HA 0.467 4.807 4.340 0.000 0.000 0.319 16 R C -0.883 175.440 176.300 0.038 0.000 0.984 16 R CA -0.280 55.839 56.100 0.032 0.000 0.861 16 R CB 0.236 30.537 30.300 0.001 0.000 1.104 16 R HN 0.503 nan 8.270 nan 0.000 0.451 17 I N 4.226 124.811 120.570 0.025 0.000 2.722 17 I HA 0.242 4.412 4.170 0.000 0.000 0.295 17 I C -0.152 175.970 176.117 0.007 0.000 1.161 17 I CA -1.157 60.150 61.300 0.013 0.000 1.032 17 I CB 1.964 39.965 38.000 0.001 0.000 1.244 17 I HN 0.499 nan 8.210 nan 0.000 0.421 18 L N 5.923 127.149 121.223 0.005 0.000 3.852 18 L HA -0.356 3.984 4.340 0.000 0.000 0.543 18 L C 0.810 177.685 176.870 0.010 0.000 1.068 18 L CA 0.455 55.299 54.840 0.008 0.000 0.810 18 L CB -1.701 40.362 42.059 0.008 0.000 1.103 18 L HN 0.992 nan 8.230 nan 0.000 0.743 19 N N 0.133 118.838 118.700 0.009 0.000 1.854 19 N HA -0.261 4.479 4.740 0.000 0.000 0.172 19 N C 0.805 176.319 175.510 0.007 0.000 0.700 19 N CA 2.451 55.505 53.050 0.007 0.000 1.268 19 N CB -1.065 37.427 38.487 0.008 0.000 1.408 19 N HN 0.435 nan 8.380 nan 0.000 0.428 20 T N 1.353 115.911 114.554 0.007 0.000 3.194 20 T HA 0.135 4.485 4.350 0.000 0.000 0.251 20 T C -0.103 174.603 174.700 0.010 0.000 1.132 20 T CA 0.112 62.217 62.100 0.007 0.000 1.028 20 T CB -0.630 68.242 68.868 0.007 0.000 0.976 20 T HN 0.318 nan 8.240 nan 0.000 0.535 21 N N 2.724 121.431 118.700 0.011 0.000 2.466 21 N HA 0.191 4.931 4.740 0.000 0.000 0.263 21 N C -0.309 175.211 175.510 0.016 0.000 1.178 21 N CA 0.180 53.237 53.050 0.012 0.000 0.983 21 N CB 0.330 38.822 38.487 0.009 0.000 1.331 21 N HN 0.454 nan 8.380 nan 0.000 0.500 22 I N 1.189 121.769 120.570 0.018 0.000 2.532 22 I HA 0.133 4.303 4.170 0.000 0.000 0.292 22 I C 0.332 176.466 176.117 0.028 0.000 1.014 22 I CA -0.328 60.986 61.300 0.023 0.000 1.340 22 I CB 0.857 38.868 38.000 0.019 0.000 1.422 22 I HN 0.160 nan 8.210 nan 0.000 0.528 23 D N 4.049 124.475 120.400 0.042 0.000 2.350 23 D HA 0.406 5.046 4.640 0.000 0.000 0.245 23 D C -0.103 176.218 176.300 0.035 0.000 1.036 23 D CA -0.320 53.701 54.000 0.035 0.000 0.848 23 D CB 2.141 42.961 40.800 0.033 0.000 1.307 23 D HN 0.653 nan 8.370 nan 0.000 0.469 24 G N 0.351 109.163 108.800 0.019 0.000 2.400 24 G HA2 0.356 4.316 3.960 0.000 0.000 0.301 24 G HA3 0.356 4.316 3.960 0.000 0.000 0.301 24 G C -0.090 174.815 174.900 0.009 0.000 1.154 24 G CA -0.496 44.610 45.100 0.010 0.000 0.852 24 G HN 0.189 nan 8.290 nan 0.000 0.511 25 K N 0.936 121.330 120.400 -0.011 0.000 2.250 25 K HA 0.353 4.673 4.320 0.000 0.000 0.285 25 K C 0.930 177.508 176.600 -0.036 0.000 1.097 25 K CA -0.316 55.986 56.287 0.025 0.000 0.913 25 K CB 0.182 32.693 32.500 0.018 0.000 1.179 25 K HN 0.757 nan 8.250 nan 0.000 0.462 26 R N 3.189 123.672 120.500 -0.028 0.000 5.635 26 R HA 0.399 4.739 4.340 0.000 0.000 0.086 26 R C -0.381 175.889 176.300 -0.050 0.000 0.868 26 R CA -0.618 55.454 56.100 -0.048 0.000 0.902 26 R CB 0.444 30.727 30.300 -0.028 0.000 1.226 26 R HN 0.302 nan 8.270 nan 0.000 0.385 27 I N 2.802 123.354 120.570 -0.030 0.000 2.619 27 I HA 0.212 4.382 4.170 0.000 0.000 0.292 27 I C 0.793 176.891 176.117 -0.031 0.000 1.100 27 I CA -0.649 60.630 61.300 -0.034 0.000 1.043 27 I CB 2.603 40.595 38.000 -0.013 0.000 1.239 27 I HN 0.625 nan 8.210 nan 0.000 0.420 28 T N 2.853 117.371 114.554 -0.059 0.000 2.607 28 T HA -0.085 4.265 4.350 0.000 0.000 0.267 28 T C -1.106 173.559 174.700 -0.058 0.000 1.049 28 T CA 1.508 63.563 62.100 -0.074 0.000 1.162 28 T CB -1.501 67.303 68.868 -0.107 0.000 0.863 28 T HN 0.378 nan 8.240 nan 0.000 0.424 29 P HA 0.011 nan 4.420 nan 0.000 0.214 29 P C 1.704 179.053 177.300 0.082 0.000 1.163 29 P CA 0.984 64.089 63.100 0.008 0.000 0.889 29 P CB -0.280 31.417 31.700 -0.005 0.000 0.790 30 I N -0.625 120.009 120.570 0.106 0.000 2.208 30 I HA -0.284 3.886 4.170 0.000 0.000 0.245 30 I C 2.377 178.517 176.117 0.038 0.000 1.097 30 I CA 1.564 62.915 61.300 0.084 0.000 1.363 30 I CB -0.998 37.047 38.000 0.074 0.000 1.051 30 I HN -0.091 nan 8.210 nan 0.000 0.413 31 A N 1.115 123.943 122.820 0.014 0.000 1.948 31 A HA -0.215 4.105 4.320 0.000 0.000 0.220 31 A C 2.297 179.879 177.584 -0.003 0.000 1.177 31 A CA 1.679 53.716 52.037 -0.001 0.000 0.636 31 A CB -0.990 17.999 19.000 -0.018 0.000 0.815 31 A HN 0.418 nan 8.150 nan 0.000 0.449 32 L N -0.659 120.557 121.223 -0.011 0.000 2.079 32 L HA -0.192 4.148 4.340 0.000 0.000 0.210 32 L C 2.656 179.527 176.870 0.002 0.000 1.081 32 L CA 1.720 56.548 54.840 -0.021 0.000 0.752 32 L CB -0.978 41.054 42.059 -0.044 0.000 0.896 32 L HN 0.351 nan 8.230 nan 0.000 0.433 33 T N -0.305 114.263 114.554 0.025 0.000 2.802 33 T HA -0.215 4.135 4.350 0.000 0.000 0.269 33 T C 1.816 176.534 174.700 0.030 0.000 1.062 33 T CA 1.296 63.418 62.100 0.038 0.000 1.133 33 T CB -0.636 68.257 68.868 0.042 0.000 0.852 33 T HN 0.640 nan 8.240 nan 0.000 0.485 34 G N 1.143 109.955 108.800 0.020 0.000 2.448 34 G HA2 0.007 3.967 3.960 0.000 0.000 0.219 34 G HA3 0.007 3.967 3.960 0.000 0.000 0.219 34 G C 0.604 175.516 174.900 0.020 0.000 1.127 34 G CA -0.061 45.050 45.100 0.019 0.000 0.766 34 G HN 0.519 nan 8.290 nan 0.000 0.552 35 I N 1.275 121.854 120.570 0.016 0.000 2.662 35 I HA 0.022 4.192 4.170 0.000 0.000 0.285 35 I C 0.602 176.738 176.117 0.031 0.000 1.161 35 I CA -0.166 61.144 61.300 0.016 0.000 1.415 35 I CB 0.649 38.650 38.000 0.001 0.000 1.385 35 I HN -0.001 nan 8.210 nan 0.000 0.552 36 R N 6.002 126.520 120.500 0.031 0.000 3.152 36 R HA 0.105 4.445 4.340 0.000 0.000 0.209 36 R C 0.953 177.285 176.300 0.053 0.000 1.649 36 R CA 0.483 56.606 56.100 0.038 0.000 1.185 36 R CB -0.299 30.018 30.300 0.030 0.000 1.258 36 R HN 1.062 nan 8.270 nan 0.000 0.656 37 G N 1.324 110.168 108.800 0.073 0.000 3.724 37 G HA2 -0.044 3.916 3.960 0.000 0.000 0.212 37 G HA3 -0.044 3.916 3.960 0.000 0.000 0.212 37 G C 0.112 175.125 174.900 0.188 0.000 0.928 37 G CA -0.622 44.546 45.100 0.113 0.000 0.879 37 G HN 0.280 nan 8.290 nan 0.000 0.424 38 I N 1.496 122.152 120.570 0.143 0.000 2.498 38 I HA 0.698 4.868 4.170 0.000 0.000 0.301 38 I C 0.655 176.867 176.117 0.158 0.000 0.984 38 I CA -0.624 60.792 61.300 0.193 0.000 1.204 38 I CB 1.975 39.983 38.000 0.014 0.000 1.362 38 I HN 0.202 nan 8.210 nan 0.000 0.471 39 G N 2.633 111.556 108.800 0.206 0.000 2.694 39 G HA2 0.366 4.326 3.960 0.000 0.000 0.290 39 G HA3 0.366 4.326 3.960 0.000 0.000 0.290 39 G C 0.335 175.304 174.900 0.115 0.000 1.386 39 G CA -0.578 44.598 45.100 0.125 0.000 0.872 39 G HN 0.461 nan 8.290 nan 0.000 0.475 40 R N -0.262 120.270 120.500 0.054 0.000 2.305 40 R HA -0.266 4.074 4.340 0.000 0.000 0.226 40 R C 2.210 178.501 176.300 -0.015 0.000 1.105 40 R CA 2.239 58.339 56.100 0.000 0.000 0.832 40 R CB -0.704 29.570 30.300 -0.043 0.000 0.982 40 R HN 0.644 nan 8.270 nan 0.000 0.391 41 R N -0.581 119.916 120.500 -0.006 0.000 2.240 41 R HA -0.029 4.311 4.340 0.000 0.000 0.203 41 R C 2.201 178.622 176.300 0.200 0.000 1.011 41 R CA 0.317 56.425 56.100 0.015 0.000 1.007 41 R CB -0.109 30.180 30.300 -0.018 0.000 0.911 41 R HN 0.131 nan 8.270 nan 0.000 0.468 42 F N 1.256 121.221 119.950 0.025 0.000 2.259 42 F HA 0.057 4.584 4.527 0.000 0.000 0.298 42 F C 1.983 177.815 175.800 0.054 0.000 1.088 42 F CA 0.707 58.722 58.000 0.024 0.000 1.358 42 F CB -0.663 38.341 39.000 0.007 0.000 1.040 42 F HN 0.067 nan 8.300 nan 0.000 0.505 43 A N -0.492 122.461 122.820 0.221 0.000 1.883 43 A HA -0.249 4.071 4.320 0.000 0.000 0.217 43 A C 2.069 179.742 177.584 0.148 0.000 1.186 43 A CA 1.652 53.751 52.037 0.104 0.000 0.624 43 A CB -1.517 17.576 19.000 0.154 0.000 0.822 43 A HN 0.397 nan 8.150 nan 0.000 0.444 44 Y N -0.012 120.304 120.300 0.026 0.000 2.207 44 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 44 Y C 2.260 178.173 175.900 0.023 0.000 1.156 44 Y CA 0.945 59.057 58.100 0.020 0.000 1.182 44 Y CB -0.491 37.989 38.460 0.033 0.000 0.979 44 Y HN 0.244 nan 8.280 nan 0.000 0.521 45 I N -0.595 120.108 120.570 0.221 0.000 2.127 45 I HA -0.358 3.812 4.170 0.000 0.000 0.241 45 I C 2.221 178.360 176.117 0.036 0.000 1.075 45 I CA 1.555 62.946 61.300 0.152 0.000 1.334 45 I CB -0.568 37.603 38.000 0.284 0.000 1.040 45 I HN 0.157 nan 8.210 nan 0.000 0.405 46 I N 0.229 120.773 120.570 -0.044 0.000 2.113 46 I HA -0.438 3.732 4.170 0.000 0.000 0.242 46 I C 2.714 178.759 176.117 -0.120 0.000 1.064 46 I CA 1.597 62.805 61.300 -0.152 0.000 1.320 46 I CB -0.529 37.328 38.000 -0.239 0.000 1.028 46 I HN 0.397 nan 8.210 nan 0.000 0.406 47 C N 0.511 119.745 119.300 -0.110 0.000 2.419 47 C HA -0.144 4.316 4.460 0.000 0.000 0.281 47 C C 2.710 177.648 174.990 -0.087 0.000 1.336 47 C CA 0.863 59.809 59.018 -0.120 0.000 1.770 47 C CB -1.023 26.612 27.740 -0.175 0.000 1.929 47 C HN 0.400 nan 8.230 nan 0.000 0.509 48 K N 0.028 120.394 120.400 -0.057 0.000 2.228 48 K HA -0.030 4.290 4.320 0.000 0.000 0.202 48 K C 1.811 178.394 176.600 -0.027 0.000 1.051 48 K CA 0.893 57.162 56.287 -0.031 0.000 0.960 48 K CB 0.012 32.513 32.500 0.001 0.000 0.743 48 K HN 0.370 nan 8.250 nan 0.000 0.458 49 V N 1.485 121.375 119.914 -0.040 0.000 2.346 49 V HA -0.151 3.969 4.120 0.000 0.000 0.244 49 V C 1.829 177.891 176.094 -0.053 0.000 1.037 49 V CA 1.346 63.621 62.300 -0.042 0.000 1.029 49 V CB -0.273 31.503 31.823 -0.078 0.000 0.663 49 V HN 0.246 nan 8.190 nan 0.000 0.454 50 L N -0.134 121.039 121.223 -0.083 0.000 2.627 50 L HA 0.161 4.501 4.340 0.000 0.000 0.232 50 L C 0.965 177.802 176.870 -0.056 0.000 1.150 50 L CA 0.051 54.845 54.840 -0.077 0.000 0.917 50 L CB -0.860 41.136 42.059 -0.105 0.000 1.104 50 L HN 0.370 nan 8.230 nan 0.000 0.445 51 K N -0.249 120.123 120.400 -0.047 0.000 2.914 51 K HA -0.211 4.109 4.320 0.000 0.000 0.253 51 K C 0.085 176.656 176.600 -0.048 0.000 0.986 51 K CA 0.805 57.069 56.287 -0.038 0.000 0.730 51 K CB -1.877 30.609 32.500 -0.022 0.000 1.228 51 K HN 0.373 nan 8.250 nan 0.000 0.483 52 I N 1.012 121.542 120.570 -0.066 0.000 2.581 52 I HA 0.025 4.195 4.170 0.000 0.000 0.288 52 I C 0.716 176.780 176.117 -0.088 0.000 1.047 52 I CA -0.527 60.728 61.300 -0.075 0.000 1.374 52 I CB 0.623 38.568 38.000 -0.091 0.000 1.423 52 I HN 0.031 nan 8.210 nan 0.000 0.549 53 D N 7.305 127.657 120.400 -0.080 0.000 2.417 53 D HA 0.060 4.700 4.640 0.000 0.000 0.250 53 D C -1.402 174.821 176.300 -0.128 0.000 1.166 53 D CA -0.794 53.152 54.000 -0.089 0.000 0.881 53 D CB 1.030 41.790 40.800 -0.067 0.000 1.164 53 D HN 0.298 nan 8.370 nan 0.000 0.467 54 P HA -0.079 nan 4.420 nan 0.000 0.212 54 P C 0.656 177.849 177.300 -0.178 0.000 1.171 54 P CA 0.732 63.684 63.100 -0.247 0.000 0.892 54 P CB 0.267 31.735 31.700 -0.386 0.000 0.769 55 N N 1.220 119.839 118.700 -0.134 0.000 2.182 55 N HA -0.135 4.605 4.740 0.000 0.000 0.192 55 N C 1.187 176.647 175.510 -0.083 0.000 1.007 55 N CA 1.003 54.004 53.050 -0.081 0.000 0.873 55 N CB -0.969 37.486 38.487 -0.052 0.000 0.998 55 N HN 0.204 nan 8.380 nan 0.000 0.436 56 A N 2.166 124.928 122.820 -0.096 0.000 2.466 56 A HA 0.122 4.442 4.320 0.000 0.000 0.238 56 A C 0.870 178.387 177.584 -0.112 0.000 1.074 56 A CA -0.339 51.632 52.037 -0.110 0.000 0.774 56 A CB 0.529 19.466 19.000 -0.106 0.000 1.015 56 A HN 0.065 nan 8.150 nan 0.000 0.498 57 R N -0.018 120.400 120.500 -0.136 0.000 3.213 57 R HA 0.271 4.611 4.340 0.000 0.000 0.284 57 R C 0.444 176.699 176.300 -0.074 0.000 1.096 57 R CA 0.775 56.798 56.100 -0.127 0.000 1.168 57 R CB -0.479 29.692 30.300 -0.215 0.000 1.133 57 R HN 0.889 nan 8.270 nan 0.000 0.540 58 A N -1.048 121.758 122.820 -0.023 0.000 2.318 58 A HA 0.533 4.853 4.320 0.000 0.000 0.324 58 A C 0.740 178.427 177.584 0.172 0.000 1.170 58 A CA 0.160 52.205 52.037 0.014 0.000 0.810 58 A CB 1.204 20.205 19.000 0.003 0.000 1.198 58 A HN 0.768 nan 8.150 nan 0.000 0.484 59 G N 0.778 109.573 108.800 -0.008 0.000 2.176 59 G HA2 -0.179 3.781 3.960 0.000 0.000 0.232 59 G HA3 -0.179 3.781 3.960 0.000 0.000 0.232 59 G C 0.316 175.387 174.900 0.285 0.000 0.986 59 G CA 0.261 45.372 45.100 0.018 0.000 0.643 59 G HN 0.865 nan 8.290 nan 0.000 0.522 60 L N 0.766 122.105 121.223 0.193 0.000 2.805 60 L HA 0.474 4.814 4.340 0.000 0.000 0.237 60 L C 0.272 177.173 176.870 0.052 0.000 1.252 60 L CA 0.150 55.087 54.840 0.162 0.000 1.064 60 L CB -0.066 42.018 42.059 0.041 0.000 1.361 60 L HN 0.154 nan 8.230 nan 0.000 0.474 61 L N -0.285 120.938 121.223 0.001 0.000 2.404 61 L HA 0.378 4.718 4.340 0.000 0.000 0.272 61 L C 0.549 177.442 176.870 0.038 0.000 0.980 61 L CA -0.591 54.230 54.840 -0.032 0.000 0.836 61 L CB 1.927 43.917 42.059 -0.116 0.000 1.238 61 L HN 0.109 nan 8.230 nan 0.000 0.408 62 T N -1.858 112.736 114.554 0.065 0.000 2.640 62 T HA 0.024 4.374 4.350 0.000 0.000 0.316 62 T C 1.054 175.804 174.700 0.082 0.000 1.036 62 T CA -0.433 61.721 62.100 0.091 0.000 1.009 62 T CB 0.835 69.735 68.868 0.052 0.000 1.017 62 T HN 0.624 nan 8.240 nan 0.000 0.530 63 E N 0.188 120.431 120.200 0.072 0.000 2.209 63 E HA -0.193 4.157 4.350 0.000 0.000 0.196 63 E C 1.830 178.447 176.600 0.029 0.000 0.993 63 E CA 0.916 57.349 56.400 0.055 0.000 0.819 63 E CB -0.088 29.631 29.700 0.030 0.000 0.745 63 E HN 0.673 nan 8.360 nan 0.000 0.477 64 D N 0.969 121.382 120.400 0.021 0.000 2.097 64 D HA -0.189 4.451 4.640 0.000 0.000 0.195 64 D C 1.861 178.159 176.300 -0.004 0.000 0.989 64 D CA 1.048 55.053 54.000 0.009 0.000 0.827 64 D CB 0.191 40.996 40.800 0.008 0.000 0.966 64 D HN 0.140 nan 8.370 nan 0.000 0.456 65 Q N 0.005 119.799 119.800 -0.009 0.000 2.124 65 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 65 Q C 2.673 178.646 176.000 -0.045 0.000 0.977 65 Q CA 0.728 56.510 55.803 -0.036 0.000 0.850 65 Q CB -0.664 28.045 28.738 -0.049 0.000 0.901 65 Q HN 0.427 nan 8.270 nan 0.000 0.429 66 C N 1.363 120.653 119.300 -0.016 0.000 2.453 66 C HA -0.063 4.397 4.460 0.000 0.000 0.277 66 C C 2.445 177.425 174.990 -0.017 0.000 1.262 66 C CA 0.472 59.484 59.018 -0.009 0.000 1.718 66 C CB -0.910 26.858 27.740 0.046 0.000 2.031 66 C HN 0.543 nan 8.230 nan 0.000 0.480 67 N N 0.848 119.544 118.700 -0.007 0.000 2.188 67 N HA -0.088 4.652 4.740 0.000 0.000 0.184 67 N C 1.700 177.198 175.510 -0.018 0.000 1.018 67 N CA 0.862 53.909 53.050 -0.005 0.000 0.858 67 N CB -0.410 38.080 38.487 0.006 0.000 0.989 67 N HN 0.494 nan 8.380 nan 0.000 0.426 68 K N 1.280 121.661 120.400 -0.031 0.000 2.173 68 K HA -0.094 4.226 4.320 0.000 0.000 0.207 68 K C 2.027 178.559 176.600 -0.114 0.000 1.046 68 K CA 0.789 57.041 56.287 -0.059 0.000 0.929 68 K CB -0.294 32.163 32.500 -0.071 0.000 0.720 68 K HN 0.337 nan 8.250 nan 0.000 0.453 69 I N 0.237 120.745 120.570 -0.103 0.000 2.400 69 I HA -0.166 4.004 4.170 0.000 0.000 0.248 69 I C 1.985 178.047 176.117 -0.092 0.000 1.109 69 I CA 0.868 62.090 61.300 -0.131 0.000 1.425 69 I CB -0.417 37.509 38.000 -0.123 0.000 1.094 69 I HN 0.080 nan 8.210 nan 0.000 0.425 70 T N 1.017 115.543 114.554 -0.047 0.000 2.720 70 T HA -0.181 4.169 4.350 0.000 0.000 0.268 70 T C 1.238 175.942 174.700 0.006 0.000 1.037 70 T CA 2.026 64.116 62.100 -0.017 0.000 1.144 70 T CB -0.470 68.397 68.868 -0.001 0.000 0.864 70 T HN 0.525 nan 8.240 nan 0.000 0.444 71 D N 0.721 121.134 120.400 0.021 0.000 2.271 71 D HA 0.089 4.729 4.640 0.000 0.000 0.206 71 D C 1.929 178.318 176.300 0.148 0.000 0.967 71 D CA 0.042 54.088 54.000 0.076 0.000 0.867 71 D CB -0.686 40.167 40.800 0.089 0.000 0.960 71 D HN 0.250 nan 8.370 nan 0.000 0.509 72 L N 0.244 121.476 121.223 0.015 0.000 2.127 72 L HA -0.092 4.248 4.340 0.000 0.000 0.211 72 L C 1.902 178.769 176.870 -0.005 0.000 1.089 72 L CA 1.246 55.972 54.840 -0.189 0.000 0.757 72 L CB -0.058 41.747 42.059 -0.422 0.000 0.899 72 L HN 0.087 nan 8.230 nan 0.000 0.434 73 I N -1.137 119.427 120.570 -0.010 0.000 2.852 73 I HA -0.110 4.060 4.170 0.000 0.000 0.264 73 I C 2.620 178.785 176.117 0.080 0.000 1.179 73 I CA 0.636 61.951 61.300 0.024 0.000 1.480 73 I CB -0.363 37.632 38.000 -0.009 0.000 1.111 73 I HN 0.194 nan 8.210 nan 0.000 0.441 74 A N -0.039 122.828 122.820 0.079 0.000 1.902 74 A HA -0.149 4.171 4.320 0.000 0.000 0.217 74 A C 1.034 178.656 177.584 0.063 0.000 1.181 74 A CA 1.573 53.656 52.037 0.076 0.000 0.623 74 A CB -0.096 18.941 19.000 0.062 0.000 0.818 74 A HN 0.347 nan 8.150 nan 0.000 0.443 75 D N -1.856 118.587 120.400 0.072 0.000 2.968 75 D HA 0.146 4.786 4.640 0.000 0.000 0.301 75 D C -2.085 174.262 176.300 0.078 0.000 1.226 75 D CA -0.854 53.161 54.000 0.024 0.000 0.746 75 D CB 0.870 41.650 40.800 -0.033 0.000 1.278 75 D HN 0.193 nan 8.370 nan 0.000 0.544 76 P HA -0.242 nan 4.420 nan 0.000 0.216 76 P C 1.408 178.807 177.300 0.165 0.000 1.157 76 P CA 1.134 64.371 63.100 0.227 0.000 0.880 76 P CB 0.650 32.456 31.700 0.178 0.000 0.791 77 E N -0.045 120.191 120.200 0.061 0.000 2.219 77 E HA -0.204 4.146 4.350 0.000 0.000 0.198 77 E C 2.043 178.632 176.600 -0.017 0.000 0.998 77 E CA 1.196 57.602 56.400 0.011 0.000 0.818 77 E CB -0.445 29.242 29.700 -0.021 0.000 0.741 77 E HN 0.199 nan 8.360 nan 0.000 0.477 78 A N 0.444 123.222 122.820 -0.070 0.000 1.898 78 A HA -0.170 4.150 4.320 0.000 0.000 0.216 78 A C 1.744 179.207 177.584 -0.202 0.000 1.181 78 A CA 1.363 53.296 52.037 -0.173 0.000 0.620 78 A CB -0.642 18.189 19.000 -0.281 0.000 0.819 78 A HN 0.395 nan 8.150 nan 0.000 0.442 79 H N -0.973 118.090 119.070 -0.012 0.000 2.546 79 H HA 0.199 4.755 4.556 0.000 0.000 0.277 79 H C 1.522 176.845 175.328 -0.010 0.000 1.004 79 H CA 1.014 57.055 56.048 -0.011 0.000 1.231 79 H CB 0.135 29.890 29.762 -0.012 0.000 1.382 79 H HN 0.631 nan 8.280 nan 0.000 0.580 80 G N 0.752 109.601 108.800 0.082 0.000 1.844 80 G HA2 -0.126 3.834 3.960 0.000 0.000 0.177 80 G HA3 -0.126 3.834 3.960 0.000 0.000 0.177 80 G C -0.767 174.146 174.900 0.022 0.000 1.010 80 G CA -0.413 44.711 45.100 0.040 0.000 1.257 80 G HN 0.247 nan 8.290 nan 0.000 0.428 81 I N 1.879 122.451 120.570 0.004 0.000 7.699 81 I HA -0.145 4.025 4.170 0.000 0.000 0.126 81 I C -2.320 173.717 176.117 -0.132 0.000 1.644 81 I CA 0.101 61.365 61.300 -0.060 0.000 2.307 81 I CB -0.709 37.298 38.000 0.012 0.000 3.328 81 I HN 0.336 nan 8.210 nan 0.000 0.244 82 P HA 0.047 nan 4.420 nan 0.000 0.264 82 P C 1.028 178.131 177.300 -0.329 0.000 1.193 82 P CA 0.060 62.991 63.100 -0.282 0.000 0.763 82 P CB 0.639 32.069 31.700 -0.450 0.000 0.810 83 T N 1.585 116.087 114.554 -0.087 0.000 2.795 83 T HA -0.189 4.161 4.350 0.000 0.000 0.266 83 T C 0.972 175.669 174.700 -0.004 0.000 1.056 83 T CA 1.336 63.424 62.100 -0.019 0.000 1.141 83 T CB -0.519 68.387 68.868 0.063 0.000 0.840 83 T HN 0.656 nan 8.240 nan 0.000 0.493 84 W N 0.702 121.991 121.300 -0.019 0.000 3.438 84 W HA 0.444 5.104 4.660 0.000 0.000 0.322 84 W C 0.191 176.672 176.519 -0.064 0.000 1.261 84 W CA -0.353 56.971 57.345 -0.034 0.000 1.788 84 W CB -0.791 28.653 29.460 -0.026 0.000 1.065 84 W HN 0.261 nan 8.180 nan 0.000 0.715 85 L N 1.188 122.151 121.223 -0.433 0.000 2.858 85 L HA 0.256 4.596 4.340 0.000 0.000 0.251 85 L C 0.828 177.443 176.870 -0.426 0.000 1.149 85 L CA -0.110 54.429 54.840 -0.502 0.000 0.955 85 L CB 0.084 41.712 42.059 -0.719 0.000 1.289 85 L HN -0.173 nan 8.230 nan 0.000 0.542 86 L N -0.163 120.921 121.223 -0.232 0.000 2.439 86 L HA 0.228 4.568 4.340 0.000 0.000 0.261 86 L C 1.038 177.858 176.870 -0.085 0.000 1.153 86 L CA -0.466 54.290 54.840 -0.139 0.000 0.808 86 L CB 0.382 42.428 42.059 -0.022 0.000 1.126 86 L HN 0.082 nan 8.230 nan 0.000 0.460 87 N N 0.422 119.103 118.700 -0.031 0.000 2.207 87 N HA -0.042 4.698 4.740 0.000 0.000 0.182 87 N C 0.534 176.064 175.510 0.032 0.000 1.020 87 N CA 1.027 54.079 53.050 0.004 0.000 0.858 87 N CB -0.077 38.438 38.487 0.046 0.000 0.991 87 N HN 0.394 nan 8.380 nan 0.000 0.427 88 R N 0.443 120.982 120.500 0.066 0.000 2.514 88 R HA 0.555 4.895 4.340 0.000 0.000 0.301 88 R C -1.180 175.181 176.300 0.100 0.000 0.962 88 R CA -0.383 55.761 56.100 0.073 0.000 0.882 88 R CB 0.792 31.133 30.300 0.068 0.000 1.143 88 R HN -0.037 nan 8.270 nan 0.000 0.452 89 I N 4.119 124.733 120.570 0.074 0.000 2.534 89 I HA 0.273 4.443 4.170 0.000 0.000 0.286 89 I C -0.798 175.343 176.117 0.039 0.000 1.094 89 I CA -0.868 60.473 61.300 0.069 0.000 1.055 89 I CB 1.750 39.783 38.000 0.055 0.000 1.225 89 I HN 0.687 nan 8.210 nan 0.000 0.435 90 N N 3.989 122.708 118.700 0.032 0.000 2.471 90 N HA -0.157 4.583 4.740 0.000 0.000 0.286 90 N C -1.126 174.331 175.510 -0.087 0.000 1.327 90 N CA 0.689 53.714 53.050 -0.041 0.000 0.657 90 N CB -0.409 38.056 38.487 -0.037 0.000 0.901 90 N HN 0.681 nan 8.380 nan 0.000 0.531 91 D N 0.811 121.102 120.400 -0.182 0.000 2.198 91 D HA 0.423 5.063 4.640 0.000 0.000 0.247 91 D C 1.059 177.018 176.300 -0.567 0.000 1.010 91 D CA -0.486 53.386 54.000 -0.214 0.000 0.880 91 D CB 0.575 41.323 40.800 -0.088 0.000 1.209 91 D HN 0.339 nan 8.370 nan 0.000 0.451 92 F N 1.545 121.503 119.950 0.013 0.000 3.097 92 F HA -0.339 4.188 4.527 0.000 0.000 0.278 92 F C 0.818 176.635 175.800 0.028 0.000 0.917 92 F CA 0.726 58.734 58.000 0.015 0.000 0.962 92 F CB -2.057 36.947 39.000 0.007 0.000 0.964 92 F HN 0.538 nan 8.300 nan 0.000 0.668 93 K N -1.359 118.983 120.400 -0.096 0.000 3.529 93 K HA -0.252 4.068 4.320 0.000 0.000 0.313 93 K C 0.766 177.291 176.600 -0.126 0.000 1.316 93 K CA 1.668 57.916 56.287 -0.064 0.000 0.988 93 K CB -1.529 30.998 32.500 0.044 0.000 1.252 93 K HN 0.863 nan 8.250 nan 0.000 0.438 94 D N -2.332 117.836 120.400 -0.387 0.000 2.971 94 D HA 0.157 4.797 4.640 0.000 0.000 0.221 94 D C 0.505 176.541 176.300 -0.440 0.000 1.406 94 D CA 0.771 54.607 54.000 -0.273 0.000 1.328 94 D CB -0.127 40.732 40.800 0.099 0.000 1.369 94 D HN 0.128 nan 8.370 nan 0.000 0.364 95 G N 2.956 111.119 108.800 -1.062 0.000 2.148 95 G HA2 -0.086 3.874 3.960 0.000 0.000 0.275 95 G HA3 -0.086 3.874 3.960 0.000 0.000 0.275 95 G C 0.908 175.732 174.900 -0.126 0.000 0.979 95 G CA 0.406 45.307 45.100 -0.332 0.000 1.154 95 G HN 0.154 nan 8.290 nan 0.000 0.377 96 K N 2.201 122.548 120.400 -0.090 0.000 1.972 96 K HA -0.111 4.210 4.320 0.000 0.000 0.227 96 K C 0.994 177.577 176.600 -0.030 0.000 1.046 96 K CA 1.503 57.742 56.287 -0.080 0.000 1.013 96 K CB -0.065 32.379 32.500 -0.093 0.000 0.741 96 K HN 0.513 nan 8.250 nan 0.000 0.446 97 N N -1.608 117.012 118.700 -0.135 0.000 2.405 97 N HA 0.410 5.150 4.740 0.000 0.000 0.285 97 N C -1.184 174.197 175.510 -0.214 0.000 1.262 97 N CA -0.504 52.527 53.050 -0.031 0.000 0.773 97 N CB 1.775 40.245 38.487 -0.029 0.000 1.490 97 N HN 0.049 nan 8.380 nan 0.000 0.486 98 Y N -0.370 119.948 120.300 0.030 0.000 2.853 98 Y HA 0.313 4.863 4.550 0.000 0.000 0.326 98 Y C -0.660 175.276 175.900 0.060 0.000 1.384 98 Y CA -0.706 57.425 58.100 0.052 0.000 1.077 98 Y CB 0.948 39.445 38.460 0.061 0.000 1.395 98 Y HN 0.313 nan 8.280 nan 0.000 0.451 99 Q N 1.377 121.340 119.800 0.270 0.000 3.557 99 Q HA 0.404 4.744 4.340 0.000 0.000 0.264 99 Q C -1.442 174.670 176.000 0.187 0.000 0.850 99 Q CA -0.390 55.541 55.803 0.213 0.000 0.833 99 Q CB 0.299 29.182 28.738 0.241 0.000 1.505 99 Q HN 0.566 nan 8.270 nan 0.000 0.402 100 M N 1.570 121.258 119.600 0.146 0.000 2.467 100 M HA -0.195 4.285 4.480 0.000 0.000 0.541 100 M C 0.257 176.615 176.300 0.097 0.000 1.381 100 M CA 1.047 56.405 55.300 0.096 0.000 0.856 100 M CB -1.901 30.740 32.600 0.068 0.000 1.759 100 M HN 0.601 nan 8.290 nan 0.000 0.522 101 A N 3.549 126.420 122.820 0.085 0.000 2.296 101 A HA 0.412 4.732 4.320 0.000 0.000 0.264 101 A C 1.432 179.045 177.584 0.047 0.000 1.097 101 A CA 0.151 52.228 52.037 0.066 0.000 0.811 101 A CB 0.188 19.224 19.000 0.061 0.000 1.072 101 A HN 0.913 nan 8.150 nan 0.000 0.495 102 S N 0.294 116.017 115.700 0.037 0.000 2.374 102 S HA -0.220 4.250 4.470 0.000 0.000 0.227 102 S C 1.392 176.005 174.600 0.023 0.000 1.037 102 S CA 2.003 60.220 58.200 0.028 0.000 1.024 102 S CB -0.439 62.774 63.200 0.021 0.000 0.861 102 S HN 0.762 nan 8.310 nan 0.000 0.456 103 N N 0.381 119.094 118.700 0.022 0.000 2.432 103 N HA 0.089 4.829 4.740 0.000 0.000 0.174 103 N C 1.565 177.083 175.510 0.015 0.000 1.037 103 N CA 1.232 54.292 53.050 0.016 0.000 0.892 103 N CB -0.203 38.292 38.487 0.015 0.000 1.049 103 N HN 0.526 nan 8.380 nan 0.000 0.442 104 T N 2.395 116.962 114.554 0.023 0.000 2.652 104 T HA -0.153 4.197 4.350 0.000 0.000 0.267 104 T C 2.036 176.738 174.700 0.003 0.000 1.039 104 T CA 0.911 63.023 62.100 0.018 0.000 1.153 104 T CB -0.485 68.408 68.868 0.042 0.000 0.863 104 T HN 0.108 nan 8.240 nan 0.000 0.428 105 L N 2.071 123.302 121.223 0.014 0.000 1.997 105 L HA -0.219 4.121 4.340 0.000 0.000 0.216 105 L C 1.960 178.828 176.870 -0.002 0.000 1.074 105 L CA 2.067 56.912 54.840 0.008 0.000 0.763 105 L CB -0.901 41.173 42.059 0.024 0.000 0.890 105 L HN 0.168 nan 8.230 nan 0.000 0.434 106 D N -0.966 119.435 120.400 0.002 0.000 2.133 106 D HA -0.215 4.425 4.640 0.000 0.000 0.192 106 D C 1.988 178.281 176.300 -0.012 0.000 1.001 106 D CA 2.292 56.290 54.000 -0.003 0.000 0.844 106 D CB -0.475 40.325 40.800 0.001 0.000 0.944 106 D HN 0.480 nan 8.370 nan 0.000 0.447 107 T N 1.035 115.581 114.554 -0.014 0.000 2.942 107 T HA -0.039 4.311 4.350 0.000 0.000 0.265 107 T C 1.822 176.503 174.700 -0.032 0.000 1.062 107 T CA 0.418 62.505 62.100 -0.022 0.000 1.139 107 T CB 0.210 69.066 68.868 -0.020 0.000 0.883 107 T HN 0.028 nan 8.240 nan 0.000 0.468 108 K N 1.316 121.693 120.400 -0.038 0.000 2.074 108 K HA -0.033 4.287 4.320 0.000 0.000 0.209 108 K C 2.204 178.778 176.600 -0.043 0.000 1.048 108 K CA 1.160 57.416 56.287 -0.052 0.000 0.926 108 K CB -0.351 32.110 32.500 -0.064 0.000 0.713 108 K HN 0.349 nan 8.250 nan 0.000 0.444 109 M N 0.297 119.874 119.600 -0.038 0.000 2.099 109 M HA -0.084 4.396 4.480 0.000 0.000 0.262 109 M C 2.070 178.339 176.300 -0.052 0.000 1.067 109 M CA 1.423 56.694 55.300 -0.048 0.000 1.124 109 M CB -1.120 31.455 32.600 -0.042 0.000 1.353 109 M HN 0.085 nan 8.290 nan 0.000 0.410 110 R N 0.422 120.899 120.500 -0.039 0.000 2.139 110 R HA -0.165 4.175 4.340 0.000 0.000 0.243 110 R C 2.035 178.317 176.300 -0.030 0.000 1.145 110 R CA 1.349 57.430 56.100 -0.032 0.000 0.976 110 R CB -0.279 30.006 30.300 -0.024 0.000 0.866 110 R HN 0.585 nan 8.270 nan 0.000 0.449 111 E N -0.113 120.066 120.200 -0.034 0.000 2.170 111 E HA -0.087 4.263 4.350 0.000 0.000 0.191 111 E C 1.212 177.796 176.600 -0.026 0.000 0.981 111 E CA 0.591 56.972 56.400 -0.032 0.000 0.830 111 E CB 0.140 29.815 29.700 -0.042 0.000 0.775 111 E HN 0.357 nan 8.360 nan 0.000 0.470 112 D N 1.053 121.434 120.400 -0.033 0.000 2.162 112 D HA -0.067 4.573 4.640 0.000 0.000 0.203 112 D C 2.115 178.390 176.300 -0.041 0.000 0.967 112 D CA 0.688 54.671 54.000 -0.028 0.000 0.840 112 D CB 0.127 40.907 40.800 -0.034 0.000 0.972 112 D HN 0.163 nan 8.370 nan 0.000 0.482 113 L N 0.744 121.924 121.223 -0.071 0.000 2.217 113 L HA -0.104 4.236 4.340 0.000 0.000 0.211 113 L C 2.399 179.267 176.870 -0.004 0.000 1.107 113 L CA 0.839 55.634 54.840 -0.076 0.000 0.783 113 L CB -0.378 41.611 42.059 -0.118 0.000 0.919 113 L HN -0.037 nan 8.230 nan 0.000 0.442 114 E N 1.148 121.346 120.200 -0.004 0.000 2.107 114 E HA -0.214 4.136 4.350 0.000 0.000 0.191 114 E C 2.264 178.867 176.600 0.006 0.000 0.982 114 E CA 0.973 57.379 56.400 0.010 0.000 0.809 114 E CB -0.054 29.646 29.700 -0.001 0.000 0.756 114 E HN 0.212 nan 8.360 nan 0.000 0.459 115 R N -0.165 120.336 120.500 0.000 0.000 2.105 115 R HA -0.101 4.239 4.340 0.000 0.000 0.239 115 R C 2.039 178.348 176.300 0.015 0.000 1.135 115 R CA 1.642 57.747 56.100 0.008 0.000 0.967 115 R CB -0.208 30.099 30.300 0.013 0.000 0.861 115 R HN 0.302 nan 8.270 nan 0.000 0.442 116 L N -0.077 121.157 121.223 0.018 0.000 2.249 116 L HA 0.027 4.367 4.340 0.000 0.000 0.207 116 L C 2.381 179.270 176.870 0.032 0.000 1.090 116 L CA 0.674 55.533 54.840 0.033 0.000 0.802 116 L CB -0.236 41.852 42.059 0.048 0.000 0.947 116 L HN 0.076 nan 8.230 nan 0.000 0.453 117 K N 0.662 121.081 120.400 0.033 0.000 2.074 117 K HA -0.208 4.112 4.320 0.000 0.000 0.209 117 K C 2.077 178.652 176.600 -0.042 0.000 1.048 117 K CA 1.526 57.817 56.287 0.007 0.000 0.926 117 K CB -0.024 32.503 32.500 0.046 0.000 0.713 117 K HN 0.285 nan 8.250 nan 0.000 0.444 118 K N 0.447 120.836 120.400 -0.020 0.000 2.062 118 K HA -0.018 4.302 4.320 0.000 0.000 0.205 118 K C 2.161 178.750 176.600 -0.018 0.000 1.051 118 K CA 0.893 57.164 56.287 -0.026 0.000 0.941 118 K CB -0.062 32.430 32.500 -0.014 0.000 0.719 118 K HN 0.090 nan 8.250 nan 0.000 0.440 119 I N 1.271 121.841 120.570 -0.000 0.000 2.163 119 I HA -0.282 3.889 4.170 0.000 0.000 0.243 119 I C 0.369 176.494 176.117 0.013 0.000 1.085 119 I CA 1.270 62.577 61.300 0.011 0.000 1.347 119 I CB -0.147 37.868 38.000 0.025 0.000 1.044 119 I HN 0.238 nan 8.210 nan 0.000 0.408 120 K N 0.936 121.345 120.400 0.014 0.000 3.263 120 K HA -0.106 4.214 4.320 0.000 0.000 0.277 120 K C 0.197 176.835 176.600 0.062 0.000 1.207 120 K CA 0.316 56.617 56.287 0.024 0.000 0.818 120 K CB -1.676 30.826 32.500 0.002 0.000 1.313 120 K HN 0.530 nan 8.250 nan 0.000 0.512 121 S N -0.940 114.802 115.700 0.070 0.000 2.603 121 S HA 0.143 4.613 4.470 0.000 0.000 0.268 121 S C 1.127 175.798 174.600 0.119 0.000 1.317 121 S CA 0.006 58.261 58.200 0.091 0.000 1.012 121 S CB 1.491 64.739 63.200 0.080 0.000 0.926 121 S HN 0.417 nan 8.310 nan 0.000 0.539 122 H N 2.290 121.393 119.070 0.055 0.000 2.253 122 H HA -0.192 4.364 4.556 0.000 0.000 0.296 122 H C 2.280 177.648 175.328 0.067 0.000 1.074 122 H CA 2.577 58.651 56.048 0.044 0.000 1.263 122 H CB -0.425 29.342 29.762 0.008 0.000 1.363 122 H HN 0.794 nan 8.280 nan 0.000 0.489 123 R N 0.250 120.652 120.500 -0.163 0.000 2.117 123 R HA -0.088 4.252 4.340 0.000 0.000 0.243 123 R C 2.516 178.823 176.300 0.011 0.000 1.143 123 R CA 2.004 58.007 56.100 -0.162 0.000 0.968 123 R CB -1.078 29.239 30.300 0.029 0.000 0.863 123 R HN 0.462 nan 8.270 nan 0.000 0.444 124 G N 0.910 109.757 108.800 0.079 0.000 2.434 124 G HA2 -0.242 3.718 3.960 0.000 0.000 0.214 124 G HA3 -0.242 3.718 3.960 0.000 0.000 0.214 124 G C 1.330 176.352 174.900 0.203 0.000 1.202 124 G CA 0.726 45.918 45.100 0.153 0.000 0.788 124 G HN 0.280 nan 8.290 nan 0.000 0.539 125 L N 0.349 121.678 121.223 0.178 0.000 2.043 125 L HA -0.068 4.272 4.340 0.000 0.000 0.212 125 L C 2.881 180.068 176.870 0.529 0.000 1.075 125 L CA 1.847 56.900 54.840 0.354 0.000 0.752 125 L CB -0.348 41.949 42.059 0.397 0.000 0.891 125 L HN 0.157 nan 8.230 nan 0.000 0.432 126 R N -1.177 119.403 120.500 0.133 0.000 2.097 126 R HA -0.216 4.124 4.340 0.000 0.000 0.236 126 R C 2.440 178.837 176.300 0.161 0.000 1.135 126 R CA 1.878 57.975 56.100 -0.004 0.000 0.934 126 R CB -0.697 29.407 30.300 -0.327 0.000 0.846 126 R HN 0.478 nan 8.270 nan 0.000 0.431 127 H N -1.090 118.063 119.070 0.138 0.000 2.319 127 H HA -0.195 4.361 4.556 0.000 0.000 0.297 127 H C 1.942 177.383 175.328 0.189 0.000 1.097 127 H CA 1.934 58.060 56.048 0.130 0.000 1.285 127 H CB -0.537 29.282 29.762 0.095 0.000 1.368 127 H HN 0.216 nan 8.280 nan 0.000 0.495 128 F N 0.670 120.766 119.950 0.243 0.000 2.000 128 F HA -0.304 4.223 4.527 0.000 0.000 0.296 128 F C 2.117 177.993 175.800 0.126 0.000 1.159 128 F CA 1.973 60.041 58.000 0.113 0.000 1.183 128 F CB -0.809 38.192 39.000 0.001 0.000 0.959 128 F HN 0.078 nan 8.300 nan 0.000 0.490 129 W N 0.657 122.121 121.300 0.272 0.000 2.308 129 W HA 0.030 4.690 4.660 -0.000 0.000 0.301 129 W C 1.579 178.096 176.519 -0.003 0.000 1.220 129 W CA 1.487 58.906 57.345 0.122 0.000 1.240 129 W CB -1.342 28.196 29.460 0.130 0.000 1.142 129 W HN 0.446 nan 8.180 nan 0.000 0.521 130 G N 0.245 109.193 108.800 0.246 0.000 3.026 130 G HA2 -0.007 3.954 3.960 0.000 0.000 0.252 130 G HA3 -0.007 3.954 3.960 0.000 0.000 0.252 130 G C -1.008 173.935 174.900 0.072 0.000 1.070 130 G CA -0.612 44.552 45.100 0.107 0.000 1.183 130 G HN 0.199 nan 8.290 nan 0.000 0.571 131 L N 0.701 121.935 121.223 0.018 0.000 2.545 131 L HA 0.475 4.815 4.340 0.000 0.000 0.258 131 L C 0.680 177.495 176.870 -0.093 0.000 0.942 131 L CA -1.529 53.294 54.840 -0.028 0.000 0.855 131 L CB 1.817 43.853 42.059 -0.038 0.000 1.374 131 L HN 0.340 nan 8.230 nan 0.000 0.411 132 K N 0.778 121.136 120.400 -0.069 0.000 2.542 132 K HA 0.069 4.389 4.320 0.000 0.000 0.276 132 K C 0.311 176.841 176.600 -0.117 0.000 0.963 132 K CA -0.240 55.997 56.287 -0.083 0.000 0.975 132 K CB 0.934 33.415 32.500 -0.032 0.000 0.901 132 K HN 0.332 nan 8.250 nan 0.000 0.506 133 V N 1.582 121.415 119.914 -0.134 0.000 2.599 133 V HA -0.117 4.003 4.120 0.000 0.000 0.237 133 V C 2.336 178.422 176.094 -0.012 0.000 1.081 133 V CA 1.050 63.277 62.300 -0.123 0.000 1.107 133 V CB -0.367 31.355 31.823 -0.169 0.000 0.808 133 V HN 0.806 nan 8.190 nan 0.000 0.486 134 R N 1.215 121.713 120.500 -0.004 0.000 2.080 134 R HA 0.081 4.421 4.340 0.000 0.000 0.222 134 R C 2.265 178.584 176.300 0.032 0.000 1.107 134 R CA 1.296 57.412 56.100 0.027 0.000 0.980 134 R CB -1.246 29.069 30.300 0.026 0.000 0.879 134 R HN 0.412 nan 8.270 nan 0.000 0.439 135 G N 2.468 111.282 108.800 0.023 0.000 2.621 135 G HA2 -0.334 3.626 3.960 0.000 0.000 0.215 135 G HA3 -0.334 3.626 3.960 0.000 0.000 0.215 135 G C 1.079 176.021 174.900 0.070 0.000 1.127 135 G CA 1.005 46.127 45.100 0.038 0.000 0.747 135 G HN 0.733 nan 8.290 nan 0.000 0.561 136 Q N -1.045 118.787 119.800 0.054 0.000 2.074 136 Q HA -0.421 3.919 4.340 0.000 0.000 0.193 136 Q C 0.287 176.293 176.000 0.010 0.000 2.849 136 Q CA 2.069 57.893 55.803 0.034 0.000 0.572 136 Q CB -1.505 27.252 28.738 0.032 0.000 0.475 136 Q HN 0.572 nan 8.270 nan 0.000 0.433 137 H N 1.252 120.312 119.070 -0.017 0.000 3.091 137 H HA 0.132 4.688 4.556 0.000 0.000 0.289 137 H C 0.577 175.891 175.328 -0.024 0.000 0.995 137 H CA 1.344 57.379 56.048 -0.020 0.000 1.461 137 H CB 0.963 30.715 29.762 -0.017 0.000 1.510 137 H HN 0.330 nan 8.280 nan 0.000 0.546 138 T N 2.593 117.150 114.554 0.005 0.000 3.001 138 T HA 0.028 4.378 4.350 0.000 0.000 0.251 138 T C 1.869 176.566 174.700 -0.004 0.000 1.040 138 T CA -0.164 61.931 62.100 -0.007 0.000 0.985 138 T CB 0.384 69.227 68.868 -0.042 0.000 1.011 138 T HN 0.432 nan 8.240 nan 0.000 0.509 139 K N 1.351 121.756 120.400 0.010 0.000 1.978 139 K HA -0.105 4.215 4.320 0.000 0.000 0.214 139 K C 2.127 178.731 176.600 0.006 0.000 1.049 139 K CA 1.856 58.148 56.287 0.008 0.000 0.939 139 K CB -0.093 32.424 32.500 0.029 0.000 0.721 139 K HN 0.206 nan 8.250 nan 0.000 0.441 140 T N -0.173 114.396 114.554 0.026 0.000 2.983 140 T HA -0.006 4.344 4.350 0.000 0.000 0.250 140 T C 1.040 175.742 174.700 0.002 0.000 1.037 140 T CA 0.014 62.119 62.100 0.008 0.000 1.142 140 T CB 0.072 68.947 68.868 0.012 0.000 0.876 140 T HN 0.176 nan 8.240 nan 0.000 0.455 141 S N 0.897 116.609 115.700 0.020 0.000 2.527 141 S HA 0.201 4.671 4.470 0.000 0.000 0.274 141 S C 1.202 175.802 174.600 0.000 0.000 1.349 141 S CA 0.296 58.505 58.200 0.016 0.000 1.011 141 S CB -0.493 62.728 63.200 0.034 0.000 0.837 141 S HN 0.730 nan 8.310 nan 0.000 0.524 142 G N 3.798 112.601 108.800 0.005 0.000 2.741 142 G HA2 -0.195 3.765 3.960 0.000 0.000 0.341 142 G HA3 -0.195 3.765 3.960 0.000 0.000 0.341 142 G C 0.155 175.048 174.900 -0.012 0.000 0.174 142 G CA 0.656 45.760 45.100 0.006 0.000 1.200 142 G HN 0.760 nan 8.290 nan 0.000 0.461 143 R N 0.822 121.302 120.500 -0.033 0.000 2.674 143 R HA 0.465 4.805 4.340 0.000 0.000 0.266 143 R C 0.353 176.613 176.300 -0.067 0.000 1.016 143 R CA -1.060 54.961 56.100 -0.131 0.000 1.062 143 R CB 0.884 31.027 30.300 -0.262 0.000 1.142 143 R HN 0.609 nan 8.270 nan 0.000 0.517 144 H N -0.346 118.730 119.070 0.010 0.000 2.882 144 H HA -0.117 4.439 4.556 0.000 0.000 0.314 144 H C 0.219 175.553 175.328 0.010 0.000 1.270 144 H CA 0.625 56.678 56.048 0.009 0.000 1.165 144 H CB -1.829 27.938 29.762 0.008 0.000 1.436 144 H HN 1.091 nan 8.280 nan 0.000 0.431 145 G N 0.465 109.311 108.800 0.076 0.000 2.121 145 G HA2 -0.135 3.825 3.960 0.000 0.000 0.237 145 G HA3 -0.135 3.825 3.960 0.000 0.000 0.237 145 G C 0.901 175.836 174.900 0.058 0.000 0.628 145 G CA 0.606 45.738 45.100 0.054 0.000 1.062 145 G HN 0.458 nan 8.290 nan 0.000 0.350 146 V N 2.214 122.159 119.914 0.051 0.000 3.906 146 V HA 0.225 4.345 4.120 0.000 0.000 0.265 146 V C 1.588 177.702 176.094 0.032 0.000 0.910 146 V CA -0.091 62.236 62.300 0.045 0.000 0.858 146 V CB 0.374 32.222 31.823 0.041 0.000 1.199 146 V HN 0.580 nan 8.190 nan 0.000 0.390 147 V N 1.084 121.015 119.914 0.028 0.000 2.425 147 V HA 0.034 4.154 4.120 0.000 0.000 0.276 147 V C 0.844 176.952 176.094 0.024 0.000 1.017 147 V CA -0.160 62.154 62.300 0.025 0.000 1.062 147 V CB -0.586 31.251 31.823 0.023 0.000 0.997 147 V HN 0.987 nan 8.190 nan 0.000 0.476 148 C N 4.804 124.119 119.300 0.025 0.000 4.404 148 C HA 0.521 4.981 4.460 0.000 0.000 0.208 148 C C 1.517 176.525 174.990 0.031 0.000 2.809 148 C CA 0.686 59.718 59.018 0.024 0.000 1.808 148 C CB -0.328 27.429 27.740 0.029 0.000 1.909 148 C HN 1.033 nan 8.230 nan 0.000 0.190 149 G N -1.317 107.514 108.800 0.053 0.000 2.491 149 G HA2 0.524 4.484 3.960 0.000 0.000 0.327 149 G HA3 0.524 4.484 3.960 0.000 0.000 0.327 149 G C -0.781 174.184 174.900 0.108 0.000 1.189 149 G CA 0.239 45.394 45.100 0.092 0.000 0.956 149 G HN 1.458 nan 8.290 nan 0.000 0.491 150 V N -1.398 118.582 119.914 0.110 0.000 3.683 150 V HA -0.200 3.920 4.120 0.000 0.000 0.493 150 V C -0.040 176.083 176.094 0.047 0.000 0.682 150 V CA 0.374 62.716 62.300 0.070 0.000 2.008 150 V CB -1.308 30.549 31.823 0.057 0.000 2.427 150 V HN 0.769 nan 8.190 nan 0.000 0.505 151 V N 6.919 126.855 119.914 0.038 0.000 2.495 151 V HA 0.672 4.792 4.120 0.000 0.000 0.298 151 V C 0.211 176.319 176.094 0.024 0.000 1.031 151 V CA -0.808 61.510 62.300 0.030 0.000 0.871 151 V CB 2.209 34.050 31.823 0.029 0.000 0.988 151 V HN 0.807 nan 8.190 nan 0.000 0.432 152 R N 2.677 123.189 120.500 0.020 0.000 2.534 152 R HA 0.491 4.831 4.340 0.000 0.000 0.301 152 R C -0.541 175.769 176.300 0.016 0.000 0.961 152 R CA -0.853 55.258 56.100 0.017 0.000 0.871 152 R CB 2.548 32.856 30.300 0.014 0.000 1.170 152 R HN 0.658 nan 8.270 nan 0.000 0.446 153 K N 2.335 122.744 120.400 0.016 0.000 2.237 153 K HA 0.179 4.499 4.320 0.000 0.000 0.270 153 K C -0.476 176.132 176.600 0.012 0.000 1.015 153 K CA -0.069 56.227 56.287 0.015 0.000 0.949 153 K CB 0.583 33.092 32.500 0.016 0.000 0.976 153 K HN 0.531 nan 8.250 nan 0.000 0.472 154 N N 0.000 118.707 118.700 0.011 0.000 1.763 154 N HA 0.000 4.740 4.740 0.000 0.000 0.220 154 N CA 0.000 53.056 53.050 0.009 0.000 0.885 154 N CB 0.000 38.492 38.487 0.008 0.000 1.341 154 N HN 0.000 nan 8.380 nan 0.000 0.667