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 3hzh_1_A DATA FIRST_RESID 13 DATA SEQUENCE SKPRGINYDT GIPFNVLIVD DSVFTVKQLT QIFTSEGFNI IDTAADGEEA DATA SEQUENCE VIKYKNHYPN IDIVTLXITM PKMDGITCLS NIMEFDKNAR VIMISALGKE DATA SEQUENCE QLVKDCLIKG AKTFIVKPLD RAKVLQRVMS VFVK 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.594 174.600 -0.010 0.000 1.055 13 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 13 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 14 K N 3.713 124.086 120.400 -0.045 0.000 2.281 14 K HA -0.072 4.246 4.320 -0.003 0.000 0.255 14 K C -2.074 174.584 176.600 0.096 0.000 1.300 14 K CA -0.115 56.153 56.287 -0.031 0.000 1.289 14 K CB -0.529 31.799 32.500 -0.287 0.000 0.778 14 K HN 0.327 nan 8.250 nan 0.000 0.500 15 P HA -0.078 nan 4.420 nan 0.000 0.262 15 P C -0.054 177.293 177.300 0.079 0.000 1.182 15 P CA 0.251 63.394 63.100 0.071 0.000 0.761 15 P CB 0.661 32.376 31.700 0.025 0.000 0.795 16 R N 2.603 123.114 120.500 0.018 0.000 2.189 16 R HA -0.045 4.294 4.340 -0.003 0.000 0.223 16 R C 2.261 178.350 176.300 -0.350 0.000 1.092 16 R CA 1.344 57.424 56.100 -0.033 0.000 0.989 16 R CB -0.768 29.545 30.300 0.023 0.000 0.876 16 R HN 0.588 nan 8.270 nan 0.000 0.457 17 G N 1.136 109.531 108.800 -0.675 0.000 2.776 17 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.209 17 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.209 17 G C 0.613 175.046 174.900 -0.778 0.000 1.145 17 G CA 0.028 44.249 45.100 -1.464 0.000 0.791 17 G HN 0.104 nan 8.290 nan 0.000 0.530 18 I N 0.943 121.128 120.570 -0.641 0.000 2.353 18 I HA 0.129 4.297 4.170 -0.003 0.000 0.293 18 I C -0.398 175.001 176.117 -1.196 0.000 0.992 18 I CA -0.901 59.862 61.300 -0.895 0.000 1.268 18 I CB 1.459 38.891 38.000 -0.947 0.000 1.387 18 I HN -0.100 nan 8.210 nan 0.000 0.478 19 N N 5.864 123.755 118.700 -1.347 0.000 2.402 19 N HA 0.034 4.772 4.740 -0.003 0.000 0.252 19 N C 0.043 175.161 175.510 -0.652 0.000 1.118 19 N CA 0.063 52.430 53.050 -1.138 0.000 0.945 19 N CB 0.404 38.247 38.487 -1.073 0.000 1.147 19 N HN 0.372 nan 8.380 nan 0.000 0.495 20 Y N 1.284 121.490 120.300 -0.157 0.000 2.584 20 Y HA 0.037 4.585 4.550 -0.003 0.000 0.317 20 Y C 1.008 176.876 175.900 -0.053 0.000 1.208 20 Y CA 0.164 58.211 58.100 -0.089 0.000 1.299 20 Y CB 0.245 38.679 38.460 -0.044 0.000 1.047 20 Y HN 0.491 nan 8.280 nan 0.000 0.506 21 D N -1.779 118.623 120.400 0.003 0.000 2.379 21 D HA 0.011 4.650 4.640 -0.003 0.000 0.208 21 D C 1.673 177.954 176.300 -0.031 0.000 1.065 21 D CA 1.179 55.190 54.000 0.018 0.000 0.848 21 D CB 0.367 41.189 40.800 0.037 0.000 0.949 21 D HN 0.442 nan 8.370 nan 0.000 0.509 22 T N -5.251 109.245 114.554 -0.097 0.000 3.074 22 T HA 0.308 4.657 4.350 -0.003 0.000 0.258 22 T C 1.615 176.231 174.700 -0.140 0.000 0.891 22 T CA 0.588 62.625 62.100 -0.105 0.000 0.867 22 T CB 1.103 69.902 68.868 -0.116 0.000 1.261 22 T HN 0.055 nan 8.240 nan 0.000 0.537 23 G N 1.985 110.650 108.800 -0.224 0.000 2.179 23 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.260 23 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.260 23 G C -0.060 174.670 174.900 -0.283 0.000 0.977 23 G CA 0.132 45.083 45.100 -0.248 0.000 0.641 23 G HN 0.600 nan 8.290 nan 0.000 0.533 24 I N 1.322 121.710 120.570 -0.303 0.000 2.396 24 I HA 0.346 4.514 4.170 -0.003 0.000 0.292 24 I C -1.895 173.982 176.117 -0.399 0.000 0.999 24 I CA -3.025 58.110 61.300 -0.274 0.000 1.310 24 I CB 0.818 38.698 38.000 -0.200 0.000 1.404 24 I HN -0.165 nan 8.210 nan 0.000 0.496 25 P HA 0.091 nan 4.420 nan 0.000 0.269 25 P C -0.528 176.622 177.300 -0.249 0.000 1.209 25 P CA 0.000 62.906 63.100 -0.325 0.000 0.776 25 P CB 0.299 31.903 31.700 -0.160 0.000 0.876 26 F N 1.415 121.291 119.950 -0.122 0.000 2.459 26 F HA 0.134 4.660 4.527 -0.001 0.000 0.346 26 F C 1.396 177.270 175.800 0.124 0.000 1.128 26 F CA 0.434 58.464 58.000 0.051 0.000 1.268 26 F CB 0.091 39.197 39.000 0.178 0.000 1.161 26 F HN 0.185 nan 8.300 nan 0.000 0.583 27 N N 1.718 120.598 118.700 0.300 0.000 2.426 27 N HA 0.377 5.115 4.740 -0.003 0.000 0.275 27 N C -1.082 174.468 175.510 0.067 0.000 1.019 27 N CA -0.226 52.896 53.050 0.120 0.000 0.941 27 N CB 1.931 40.428 38.487 0.017 0.000 1.123 27 N HN 0.173 nan 8.380 nan 0.000 0.486 28 V N 2.593 122.474 119.914 -0.056 0.000 2.555 28 V HA 0.368 4.487 4.120 -0.003 0.000 0.302 28 V C -0.242 175.720 176.094 -0.220 0.000 1.038 28 V CA -0.920 61.236 62.300 -0.239 0.000 0.887 28 V CB 1.941 33.379 31.823 -0.642 0.000 0.991 28 V HN 0.434 nan 8.190 nan 0.000 0.434 29 L N 6.517 127.636 121.223 -0.173 0.000 2.294 29 L HA 0.631 4.969 4.340 -0.003 0.000 0.283 29 L C -0.575 176.228 176.870 -0.111 0.000 1.015 29 L CA 0.228 55.007 54.840 -0.101 0.000 0.831 29 L CB 0.840 42.903 42.059 0.007 0.000 1.217 29 L HN 0.538 nan 8.230 nan 0.000 0.420 30 I N 5.904 126.411 120.570 -0.106 0.000 2.331 30 I HA 0.406 4.574 4.170 -0.003 0.000 0.292 30 I C -0.714 175.383 176.117 -0.032 0.000 0.998 30 I CA -0.771 60.480 61.300 -0.081 0.000 1.267 30 I CB 1.598 39.556 38.000 -0.071 0.000 1.386 30 I HN 0.282 nan 8.210 nan 0.000 0.476 31 V N 5.610 125.510 119.914 -0.023 0.000 2.409 31 V HA 0.499 4.617 4.120 -0.003 0.000 0.290 31 V C -0.579 175.508 176.094 -0.011 0.000 1.017 31 V CA -0.419 61.875 62.300 -0.010 0.000 0.841 31 V CB 1.607 33.428 31.823 -0.004 0.000 1.003 31 V HN 0.729 nan 8.190 nan 0.000 0.426 32 D N 2.932 123.330 120.400 -0.003 0.000 2.769 32 D HA 0.126 4.765 4.640 -0.003 0.000 0.219 32 D C -0.297 176.012 176.300 0.015 0.000 1.245 32 D CA -0.281 53.721 54.000 0.003 0.000 0.801 32 D CB 2.777 43.578 40.800 0.002 0.000 1.598 32 D HN 0.614 nan 8.370 nan 0.000 0.485 33 D N 0.702 121.114 120.400 0.020 0.000 2.363 33 D HA -0.049 4.589 4.640 -0.003 0.000 0.226 33 D C 0.284 176.608 176.300 0.039 0.000 1.020 33 D CA 0.026 54.042 54.000 0.026 0.000 0.892 33 D CB 0.256 41.070 40.800 0.022 0.000 0.900 33 D HN 0.048 nan 8.370 nan 0.000 0.531 34 S N 0.512 116.244 115.700 0.053 0.000 2.474 34 S HA 0.289 4.757 4.470 -0.003 0.000 0.321 34 S C 1.284 175.936 174.600 0.088 0.000 1.080 34 S CA -0.631 57.621 58.200 0.088 0.000 1.106 34 S CB 1.410 64.693 63.200 0.138 0.000 0.984 34 S HN 0.083 nan 8.310 nan 0.000 0.464 35 V N 4.530 124.498 119.914 0.089 0.000 2.720 35 V HA 0.004 4.123 4.120 -0.003 0.000 0.256 35 V C 1.667 177.820 176.094 0.097 0.000 1.082 35 V CA 1.727 64.071 62.300 0.073 0.000 1.101 35 V CB -1.394 30.469 31.823 0.067 0.000 0.693 35 V HN 0.842 nan 8.190 nan 0.000 0.479 36 F N 2.738 122.693 119.950 0.009 0.000 2.084 36 F HA -0.084 4.441 4.527 -0.002 0.000 0.296 36 F C 2.327 178.133 175.800 0.010 0.000 1.111 36 F CA 2.470 60.475 58.000 0.009 0.000 1.224 36 F CB -0.872 38.132 39.000 0.007 0.000 0.991 36 F HN 0.152 nan 8.300 nan 0.000 0.471 37 T N 0.333 114.807 114.554 -0.133 0.000 2.821 37 T HA -0.120 4.228 4.350 -0.003 0.000 0.267 37 T C 2.204 176.804 174.700 -0.167 0.000 1.046 37 T CA 1.443 63.405 62.100 -0.230 0.000 1.139 37 T CB -0.631 68.225 68.868 -0.020 0.000 0.871 37 T HN 0.151 nan 8.240 nan 0.000 0.454 38 V N 1.584 121.451 119.914 -0.078 0.000 2.343 38 V HA -0.180 3.938 4.120 -0.003 0.000 0.247 38 V C 2.505 178.559 176.094 -0.067 0.000 1.051 38 V CA 1.657 63.929 62.300 -0.047 0.000 1.036 38 V CB -0.503 31.311 31.823 -0.014 0.000 0.654 38 V HN 0.439 nan 8.190 nan 0.000 0.451 39 K N -0.424 119.915 120.400 -0.103 0.000 2.097 39 K HA -0.229 4.090 4.320 -0.003 0.000 0.205 39 K C 2.300 178.811 176.600 -0.149 0.000 1.050 39 K CA 1.625 57.852 56.287 -0.100 0.000 0.938 39 K CB -0.101 32.351 32.500 -0.081 0.000 0.718 39 K HN 0.488 nan 8.250 nan 0.000 0.442 40 Q N 0.056 119.684 119.800 -0.288 0.000 2.050 40 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 40 Q C 1.998 177.908 176.000 -0.150 0.000 0.980 40 Q CA 1.197 56.832 55.803 -0.280 0.000 0.840 40 Q CB 0.050 28.515 28.738 -0.454 0.000 0.898 40 Q HN 0.201 nan 8.270 nan 0.000 0.424 41 L N 0.116 121.279 121.223 -0.099 0.000 2.083 41 L HA -0.168 4.171 4.340 -0.003 0.000 0.209 41 L C 2.342 179.302 176.870 0.150 0.000 1.083 41 L CA 1.815 56.672 54.840 0.029 0.000 0.752 41 L CB -1.168 40.956 42.059 0.110 0.000 0.899 41 L HN 0.243 nan 8.230 nan 0.000 0.433 42 T N -1.181 113.419 114.554 0.076 0.000 2.684 42 T HA -0.245 4.103 4.350 -0.003 0.000 0.267 42 T C 1.886 176.635 174.700 0.081 0.000 1.036 42 T CA 1.428 63.582 62.100 0.091 0.000 1.148 42 T CB -0.098 68.788 68.868 0.030 0.000 0.863 42 T HN 0.391 nan 8.240 nan 0.000 0.436 43 Q N 0.121 119.930 119.800 0.014 0.000 2.050 43 Q HA -0.037 4.302 4.340 -0.003 0.000 0.202 43 Q C 2.412 178.405 176.000 -0.011 0.000 0.980 43 Q CA 1.333 57.135 55.803 -0.000 0.000 0.840 43 Q CB -0.365 28.353 28.738 -0.033 0.000 0.898 43 Q HN 0.516 nan 8.270 nan 0.000 0.424 44 I N -0.197 120.326 120.570 -0.079 0.000 2.163 44 I HA -0.297 3.872 4.170 -0.003 0.000 0.243 44 I C 1.867 177.864 176.117 -0.200 0.000 1.085 44 I CA 1.362 62.546 61.300 -0.193 0.000 1.347 44 I CB -0.262 37.520 38.000 -0.362 0.000 1.044 44 I HN 0.146 nan 8.210 nan 0.000 0.408 45 F N 0.898 120.818 119.950 -0.051 0.000 2.128 45 F HA -0.189 4.336 4.527 -0.003 0.000 0.295 45 F C 2.980 178.896 175.800 0.192 0.000 1.100 45 F CA 1.848 59.835 58.000 -0.022 0.000 1.260 45 F CB -1.220 37.663 39.000 -0.195 0.000 1.009 45 F HN 0.146 nan 8.300 nan 0.000 0.476 46 T N -2.398 112.327 114.554 0.285 0.000 2.788 46 T HA -0.187 4.161 4.350 -0.003 0.000 0.268 46 T C 2.151 176.937 174.700 0.145 0.000 1.044 46 T CA 1.308 63.528 62.100 0.201 0.000 1.139 46 T CB -1.043 67.896 68.868 0.118 0.000 0.867 46 T HN 0.303 nan 8.240 nan 0.000 0.454 47 S N 1.287 117.050 115.700 0.105 0.000 2.442 47 S HA -0.067 4.401 4.470 -0.003 0.000 0.236 47 S C 1.804 176.452 174.600 0.081 0.000 1.007 47 S CA 1.198 59.437 58.200 0.065 0.000 0.965 47 S CB -0.420 62.797 63.200 0.029 0.000 0.773 47 S HN 0.533 nan 8.310 nan 0.000 0.504 48 E N 0.806 121.097 120.200 0.152 0.000 2.463 48 E HA 0.353 4.701 4.350 -0.003 0.000 0.193 48 E C 1.168 177.827 176.600 0.099 0.000 1.041 48 E CA 0.366 56.863 56.400 0.162 0.000 0.879 48 E CB -0.103 29.761 29.700 0.272 0.000 0.997 48 E HN 0.607 nan 8.360 nan 0.000 0.478 49 G N -0.497 108.362 108.800 0.098 0.000 2.176 49 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.232 49 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.232 49 G C 0.093 174.960 174.900 -0.055 0.000 0.986 49 G CA 0.017 45.099 45.100 -0.030 0.000 0.643 49 G HN 0.187 nan 8.290 nan 0.000 0.522 50 F N 0.926 120.931 119.950 0.091 0.000 2.403 50 F HA 0.570 5.096 4.527 -0.002 0.000 0.320 50 F C 0.808 176.636 175.800 0.047 0.000 1.176 50 F CA -0.093 57.970 58.000 0.105 0.000 1.206 50 F CB 0.653 39.773 39.000 0.200 0.000 1.235 50 F HN 0.129 nan 8.300 nan 0.000 0.565 51 N N 1.029 119.865 118.700 0.227 0.000 2.372 51 N HA 0.316 5.054 4.740 -0.003 0.000 0.285 51 N C -1.456 174.082 175.510 0.047 0.000 1.008 51 N CA -0.472 52.633 53.050 0.092 0.000 0.880 51 N CB 0.678 39.181 38.487 0.026 0.000 1.239 51 N HN 0.300 nan 8.380 nan 0.000 0.484 52 I N 5.433 126.007 120.570 0.006 0.000 2.294 52 I HA 0.123 4.291 4.170 -0.003 0.000 0.295 52 I C 1.601 177.665 176.117 -0.090 0.000 1.098 52 I CA -0.005 61.259 61.300 -0.061 0.000 1.277 52 I CB -0.173 37.802 38.000 -0.041 0.000 1.434 52 I HN 0.767 nan 8.210 nan 0.000 0.498 53 I N 3.779 124.264 120.570 -0.142 0.000 2.394 53 I HA -0.139 4.030 4.170 -0.003 0.000 0.251 53 I C 0.473 176.420 176.117 -0.284 0.000 1.136 53 I CA 1.502 62.655 61.300 -0.244 0.000 1.425 53 I CB 0.341 38.132 38.000 -0.349 0.000 1.079 53 I HN 0.615 nan 8.210 nan 0.000 0.425 54 D N -0.894 119.392 120.400 -0.191 0.000 2.755 54 D HA 0.241 4.880 4.640 -0.003 0.000 0.277 54 D C -1.263 175.007 176.300 -0.050 0.000 1.261 54 D CA 0.083 54.029 54.000 -0.090 0.000 0.759 54 D CB 1.698 42.483 40.800 -0.026 0.000 1.279 54 D HN 0.110 nan 8.370 nan 0.000 0.420 55 T N -1.563 112.985 114.554 -0.009 0.000 2.900 55 T HA 0.890 5.238 4.350 -0.003 0.000 0.303 55 T C -1.167 173.541 174.700 0.014 0.000 1.142 55 T CA -0.669 61.427 62.100 -0.007 0.000 1.007 55 T CB 1.819 70.681 68.868 -0.011 0.000 1.156 55 T HN 0.557 nan 8.240 nan 0.000 0.490 56 A N 0.469 123.296 122.820 0.013 0.000 2.449 56 A HA 0.886 5.205 4.320 -0.003 0.000 0.302 56 A C 0.685 178.276 177.584 0.012 0.000 1.048 56 A CA -0.521 51.527 52.037 0.017 0.000 0.708 56 A CB 1.329 20.344 19.000 0.025 0.000 1.274 56 A HN 1.582 nan 8.150 nan 0.000 0.410 57 A N 1.102 123.930 122.820 0.013 0.000 2.275 57 A HA 0.493 4.812 4.320 -0.003 0.000 0.212 57 A C 0.286 177.877 177.584 0.011 0.000 1.201 57 A CA 1.255 53.299 52.037 0.013 0.000 0.843 57 A CB -0.414 18.596 19.000 0.015 0.000 0.873 57 A HN 1.066 nan 8.150 nan 0.000 0.492 58 D N -5.322 115.084 120.400 0.009 0.000 2.639 58 D HA 0.405 5.043 4.640 -0.003 0.000 0.271 58 D C 0.905 177.207 176.300 0.003 0.000 1.254 58 D CA 0.045 54.049 54.000 0.006 0.000 0.810 58 D CB 0.404 41.207 40.800 0.005 0.000 1.351 58 D HN -0.104 nan 8.370 nan 0.000 0.427 59 G N -0.591 108.209 108.800 -0.000 0.000 2.432 59 G HA2 -0.228 3.731 3.960 -0.003 0.000 0.219 59 G HA3 -0.228 3.731 3.960 -0.003 0.000 0.219 59 G C 0.870 175.766 174.900 -0.007 0.000 1.135 59 G CA 0.755 45.852 45.100 -0.004 0.000 0.767 59 G HN 0.592 nan 8.290 nan 0.000 0.550 60 E N 0.103 120.300 120.200 -0.006 0.000 2.047 60 E HA -0.104 4.244 4.350 -0.003 0.000 0.191 60 E C 2.280 178.874 176.600 -0.010 0.000 0.987 60 E CA 0.974 57.367 56.400 -0.011 0.000 0.799 60 E CB -0.187 29.507 29.700 -0.010 0.000 0.752 60 E HN 0.631 nan 8.360 nan 0.000 0.449 61 E N 1.045 121.243 120.200 -0.002 0.000 2.153 61 E HA -0.208 4.141 4.350 -0.003 0.000 0.194 61 E C 2.013 178.622 176.600 0.014 0.000 0.988 61 E CA 0.979 57.381 56.400 0.003 0.000 0.811 61 E CB -0.040 29.665 29.700 0.008 0.000 0.746 61 E HN 0.209 nan 8.360 nan 0.000 0.466 62 A N 0.562 123.394 122.820 0.019 0.000 1.877 62 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 62 A C 2.430 180.050 177.584 0.059 0.000 1.186 62 A CA 1.508 53.571 52.037 0.044 0.000 0.620 62 A CB -0.786 18.232 19.000 0.030 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.443 63 V N 0.713 120.634 119.914 0.012 0.000 2.287 63 V HA -0.272 3.846 4.120 -0.003 0.000 0.248 63 V C 2.479 178.548 176.094 -0.042 0.000 1.053 63 V CA 1.895 64.183 62.300 -0.021 0.000 1.027 63 V CB -0.678 31.111 31.823 -0.056 0.000 0.646 63 V HN 0.517 nan 8.190 nan 0.000 0.447 64 I N 0.039 120.583 120.570 -0.043 0.000 2.127 64 I HA -0.244 3.925 4.170 -0.003 0.000 0.241 64 I C 2.424 178.506 176.117 -0.059 0.000 1.075 64 I CA 1.850 63.110 61.300 -0.066 0.000 1.334 64 I CB -1.222 36.750 38.000 -0.047 0.000 1.040 64 I HN 0.377 nan 8.210 nan 0.000 0.405 65 K N -0.534 119.865 120.400 -0.001 0.000 2.148 65 K HA -0.208 4.110 4.320 -0.003 0.000 0.204 65 K C 2.220 178.867 176.600 0.078 0.000 1.050 65 K CA 1.125 57.431 56.287 0.033 0.000 0.942 65 K CB -0.313 32.248 32.500 0.103 0.000 0.724 65 K HN 0.229 nan 8.250 nan 0.000 0.446 66 Y N 2.306 122.611 120.300 0.008 0.000 2.163 66 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 66 Y C 1.781 177.688 175.900 0.012 0.000 1.136 66 Y CA 1.577 59.708 58.100 0.051 0.000 1.147 66 Y CB 0.138 38.613 38.460 0.025 0.000 0.987 66 Y HN -0.122 nan 8.280 nan 0.000 0.509 67 K N -0.202 120.158 120.400 -0.068 0.000 2.097 67 K HA -0.190 4.128 4.320 -0.003 0.000 0.205 67 K C 1.997 178.533 176.600 -0.107 0.000 1.050 67 K CA 1.122 57.223 56.287 -0.311 0.000 0.938 67 K CB -0.287 31.853 32.500 -0.599 0.000 0.718 67 K HN 0.272 nan 8.250 nan 0.000 0.442 68 N N 1.002 119.607 118.700 -0.158 0.000 2.166 68 N HA -0.151 4.587 4.740 -0.003 0.000 0.186 68 N C 1.236 176.575 175.510 -0.285 0.000 1.019 68 N CA 1.571 54.475 53.050 -0.244 0.000 0.856 68 N CB 0.055 38.314 38.487 -0.380 0.000 0.993 68 N HN 0.401 nan 8.380 nan 0.000 0.426 69 H N -2.080 116.957 119.070 -0.056 0.000 2.654 69 H HA 0.042 4.596 4.556 -0.003 0.000 0.264 69 H C 0.922 176.191 175.328 -0.098 0.000 0.954 69 H CA 0.169 56.168 56.048 -0.082 0.000 1.199 69 H CB 0.015 29.704 29.762 -0.121 0.000 1.446 69 H HN 0.117 nan 8.280 nan 0.000 0.516 70 Y N 2.828 123.043 120.300 -0.141 0.000 2.477 70 Y HA -0.406 4.143 4.550 -0.001 0.000 0.220 70 Y C -0.913 174.961 175.900 -0.043 0.000 1.384 70 Y CA 2.591 60.620 58.100 -0.118 0.000 0.932 70 Y CB -1.901 36.710 38.460 0.250 0.000 0.714 70 Y HN 0.239 nan 8.280 nan 0.000 0.552 71 P HA -0.096 nan 4.420 nan 0.000 0.221 71 P C 0.660 177.778 177.300 -0.304 0.000 1.150 71 P CA 1.997 64.657 63.100 -0.734 0.000 0.800 71 P CB -0.164 31.230 31.700 -0.510 0.000 0.787 72 N N 0.000 118.594 118.700 -0.176 0.000 2.467 72 N HA 0.072 4.811 4.740 -0.003 0.000 0.184 72 N C 0.895 176.366 175.510 -0.064 0.000 1.106 72 N CA 0.270 53.269 53.050 -0.086 0.000 0.892 72 N CB 0.180 38.640 38.487 -0.044 0.000 0.969 72 N HN 0.312 nan 8.380 nan 0.000 0.454 73 I N 1.806 122.313 120.570 -0.105 0.000 2.379 73 I HA 0.020 4.189 4.170 -0.003 0.000 0.290 73 I C 0.744 176.872 176.117 0.018 0.000 1.063 73 I CA -0.039 61.217 61.300 -0.073 0.000 1.351 73 I CB 0.879 38.773 38.000 -0.176 0.000 1.410 73 I HN -0.147 nan 8.210 nan 0.000 0.505 74 D N 6.245 126.686 120.400 0.067 0.000 2.271 74 D HA 0.222 4.861 4.640 -0.003 0.000 0.206 74 D C 0.366 176.689 176.300 0.037 0.000 0.967 74 D CA 1.090 55.138 54.000 0.079 0.000 0.867 74 D CB 1.402 42.332 40.800 0.217 0.000 0.960 74 D HN 0.385 nan 8.370 nan 0.000 0.509 75 I N 0.404 121.006 120.570 0.053 0.000 2.842 75 I HA 0.165 4.333 4.170 -0.003 0.000 0.297 75 I C -1.954 174.155 176.117 -0.012 0.000 1.380 75 I CA -0.656 60.659 61.300 0.024 0.000 1.018 75 I CB 2.547 40.580 38.000 0.054 0.000 1.311 75 I HN -0.410 nan 8.210 nan 0.000 0.439 76 V N 4.411 124.333 119.914 0.013 0.000 2.540 76 V HA 0.535 4.653 4.120 -0.003 0.000 0.302 76 V C -0.154 175.918 176.094 -0.036 0.000 1.035 76 V CA -0.509 61.794 62.300 0.005 0.000 0.873 76 V CB 1.980 33.859 31.823 0.092 0.000 0.992 76 V HN 0.783 nan 8.190 nan 0.000 0.428 77 T N 3.370 117.884 114.554 -0.067 0.000 2.794 77 T HA 0.811 5.159 4.350 -0.003 0.000 0.280 77 T C -0.798 173.873 174.700 -0.049 0.000 0.987 77 T CA -0.504 61.569 62.100 -0.045 0.000 0.993 77 T CB 1.695 70.561 68.868 -0.004 0.000 0.939 77 T HN 0.424 nan 8.240 nan 0.000 0.449 81 T N 5.228 119.795 114.554 0.021 0.000 2.751 81 T HA 0.536 4.884 4.350 -0.003 0.000 0.290 81 T C -0.330 174.381 174.700 0.017 0.000 0.919 81 T CA 0.769 62.882 62.100 0.022 0.000 1.136 81 T CB -0.087 68.797 68.868 0.028 0.000 0.875 81 T HN 0.091 nan 8.240 nan 0.000 0.532 82 M N 3.737 123.345 119.600 0.014 0.000 2.520 82 M HA 0.358 4.836 4.480 -0.003 0.000 0.280 82 M C -2.660 173.646 176.300 0.010 0.000 1.232 82 M CA -2.078 53.229 55.300 0.012 0.000 0.892 82 M CB 2.561 35.166 32.600 0.008 0.000 1.728 82 M HN 0.231 nan 8.290 nan 0.000 0.475 83 P HA 0.286 nan 4.420 nan 0.000 0.273 83 P C -0.467 176.837 177.300 0.005 0.000 1.250 83 P CA -0.001 63.104 63.100 0.008 0.000 0.793 83 P CB 0.473 32.178 31.700 0.009 0.000 1.011 84 K N -1.846 118.556 120.400 0.004 0.000 8.476 84 K HA -0.268 4.050 4.320 -0.003 0.000 0.488 84 K C 0.344 176.944 176.600 0.000 0.000 0.381 84 K CA 1.727 58.015 56.287 0.002 0.000 1.931 84 K CB -1.167 31.334 32.500 0.001 0.000 0.770 84 K HN 0.435 nan 8.250 nan 0.000 0.953 85 M N 1.826 121.427 119.600 0.001 0.000 2.255 85 M HA 0.111 4.589 4.480 -0.003 0.000 0.275 85 M C -1.661 174.639 176.300 0.001 0.000 1.050 85 M CA -0.664 54.636 55.300 -0.001 0.000 0.978 85 M CB 1.699 34.296 32.600 -0.005 0.000 1.761 85 M HN 0.257 nan 8.290 nan 0.000 0.479 86 D N 2.564 122.966 120.400 0.003 0.000 2.358 86 D HA 0.188 4.827 4.640 -0.003 0.000 0.244 86 D C 0.846 177.147 176.300 0.002 0.000 1.163 86 D CA -0.158 53.846 54.000 0.006 0.000 0.945 86 D CB 1.352 42.159 40.800 0.012 0.000 1.152 86 D HN 0.787 nan 8.370 nan 0.000 0.451 87 G N 0.504 109.305 108.800 0.001 0.000 2.470 87 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.220 87 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.220 87 G C 1.637 176.537 174.900 -0.000 0.000 1.121 87 G CA 0.271 45.367 45.100 -0.007 0.000 0.766 87 G HN 0.588 nan 8.290 nan 0.000 0.553 88 I N 0.659 121.238 120.570 0.015 0.000 2.233 88 I HA -0.119 4.049 4.170 -0.003 0.000 0.243 88 I C 2.896 179.017 176.117 0.007 0.000 1.093 88 I CA 1.296 62.609 61.300 0.022 0.000 1.380 88 I CB -0.475 37.546 38.000 0.034 0.000 1.067 88 I HN 0.059 nan 8.210 nan 0.000 0.413 89 T N -0.078 114.478 114.554 0.003 0.000 2.821 89 T HA -0.220 4.129 4.350 -0.003 0.000 0.267 89 T C 2.065 176.758 174.700 -0.013 0.000 1.046 89 T CA 1.366 63.464 62.100 -0.003 0.000 1.139 89 T CB -0.520 68.346 68.868 -0.002 0.000 0.871 89 T HN 0.480 nan 8.240 nan 0.000 0.454 90 C N 1.011 120.302 119.300 -0.016 0.000 2.432 90 C HA 0.064 4.522 4.460 -0.003 0.000 0.277 90 C C 2.547 177.511 174.990 -0.044 0.000 1.249 90 C CA 0.279 59.280 59.018 -0.028 0.000 1.725 90 C CB -1.507 26.218 27.740 -0.025 0.000 2.028 90 C HN 0.565 nan 8.230 nan 0.000 0.477 91 L N 0.572 121.773 121.223 -0.036 0.000 1.990 91 L HA -0.162 4.176 4.340 -0.003 0.000 0.213 91 L C 2.717 179.560 176.870 -0.045 0.000 1.072 91 L CA 2.378 57.192 54.840 -0.043 0.000 0.755 91 L CB -0.592 41.456 42.059 -0.017 0.000 0.889 91 L HN 0.394 nan 8.230 nan 0.000 0.432 92 S N -0.467 115.217 115.700 -0.026 0.000 2.382 92 S HA -0.235 4.233 4.470 -0.003 0.000 0.228 92 S C 1.598 176.182 174.600 -0.026 0.000 1.027 92 S CA 1.832 60.019 58.200 -0.022 0.000 0.991 92 S CB -0.532 62.662 63.200 -0.011 0.000 0.823 92 S HN 0.542 nan 8.310 nan 0.000 0.469 93 N N 0.763 119.445 118.700 -0.030 0.000 2.106 93 N HA 0.001 4.739 4.740 -0.003 0.000 0.188 93 N C 1.696 177.187 175.510 -0.031 0.000 1.029 93 N CA 0.999 54.034 53.050 -0.025 0.000 0.848 93 N CB -0.108 38.360 38.487 -0.032 0.000 1.007 93 N HN 0.312 nan 8.380 nan 0.000 0.423 94 I N 0.672 121.185 120.570 -0.094 0.000 2.252 94 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 94 I C 2.189 178.228 176.117 -0.131 0.000 1.102 94 I CA 0.842 62.026 61.300 -0.193 0.000 1.385 94 I CB -0.194 37.576 38.000 -0.383 0.000 1.064 94 I HN 0.315 nan 8.210 nan 0.000 0.414 95 M N -0.143 119.399 119.600 -0.098 0.000 2.229 95 M HA -0.178 4.300 4.480 -0.003 0.000 0.264 95 M C 2.248 178.520 176.300 -0.046 0.000 1.063 95 M CA 1.375 56.633 55.300 -0.070 0.000 1.114 95 M CB -0.813 31.758 32.600 -0.050 0.000 1.387 95 M HN 0.285 nan 8.290 nan 0.000 0.420 96 E N 0.592 120.780 120.200 -0.020 0.000 2.072 96 E HA -0.195 4.154 4.350 -0.003 0.000 0.191 96 E C 1.888 178.488 176.600 -0.001 0.000 0.985 96 E CA 1.260 57.656 56.400 -0.007 0.000 0.801 96 E CB -0.270 29.436 29.700 0.010 0.000 0.750 96 E HN 0.427 nan 8.360 nan 0.000 0.452 97 F N 1.561 121.446 119.950 -0.109 0.000 2.146 97 F HA -0.100 4.425 4.527 -0.003 0.000 0.298 97 F C 0.446 176.156 175.800 -0.149 0.000 1.096 97 F CA 1.526 59.450 58.000 -0.127 0.000 1.275 97 F CB 0.176 39.100 39.000 -0.126 0.000 1.008 97 F HN -0.098 nan 8.300 nan 0.000 0.480 98 D N -0.164 120.057 120.400 -0.298 0.000 2.402 98 D HA 0.180 4.818 4.640 -0.003 0.000 0.252 98 D C 0.215 176.456 176.300 -0.098 0.000 1.294 98 D CA -0.346 53.475 54.000 -0.298 0.000 0.948 98 D CB 1.005 41.759 40.800 -0.078 0.000 1.202 98 D HN 0.091 nan 8.370 nan 0.000 0.561 99 K N 1.770 122.113 120.400 -0.095 0.000 2.360 99 K HA -0.062 4.256 4.320 -0.003 0.000 0.201 99 K C 0.504 177.095 176.600 -0.015 0.000 1.046 99 K CA 0.764 57.022 56.287 -0.049 0.000 0.945 99 K CB 0.126 32.597 32.500 -0.048 0.000 0.750 99 K HN 0.291 nan 8.250 nan 0.000 0.464 100 N N 0.315 119.025 118.700 0.017 0.000 2.280 100 N HA 0.073 4.812 4.740 -0.003 0.000 0.192 100 N C -0.332 175.216 175.510 0.063 0.000 1.109 100 N CA -0.009 53.063 53.050 0.036 0.000 0.855 100 N CB 0.472 38.990 38.487 0.053 0.000 0.974 100 N HN 0.114 nan 8.380 nan 0.000 0.482 101 A N 1.019 123.890 122.820 0.084 0.000 2.520 101 A HA 0.175 4.493 4.320 -0.003 0.000 0.235 101 A C 0.249 177.857 177.584 0.040 0.000 1.065 101 A CA 0.182 52.288 52.037 0.115 0.000 0.764 101 A CB 0.239 19.230 19.000 -0.014 0.000 1.002 101 A HN 0.217 nan 8.150 nan 0.000 0.502 102 R N 1.600 122.131 120.500 0.052 0.000 2.320 102 R HA 0.481 4.819 4.340 -0.003 0.000 0.319 102 R C -1.492 174.816 176.300 0.013 0.000 0.969 102 R CA -0.443 55.656 56.100 -0.002 0.000 0.857 102 R CB 1.465 31.727 30.300 -0.062 0.000 1.160 102 R HN 0.445 nan 8.270 nan 0.000 0.491 103 V N 5.058 124.970 119.914 -0.002 0.000 2.555 103 V HA 0.518 4.637 4.120 -0.003 0.000 0.302 103 V C 0.103 176.191 176.094 -0.009 0.000 1.038 103 V CA -0.788 61.507 62.300 -0.009 0.000 0.887 103 V CB 2.343 34.148 31.823 -0.031 0.000 0.991 103 V HN 0.627 nan 8.190 nan 0.000 0.434 104 I N 4.931 125.489 120.570 -0.020 0.000 2.406 104 I HA 0.420 4.588 4.170 -0.003 0.000 0.290 104 I C -0.388 175.661 176.117 -0.113 0.000 0.999 104 I CA -0.546 60.735 61.300 -0.031 0.000 1.124 104 I CB 1.886 39.889 38.000 0.006 0.000 1.289 104 I HN 0.388 nan 8.210 nan 0.000 0.441 105 M N 7.164 126.629 119.600 -0.225 0.000 2.211 105 M HA 0.447 4.925 4.480 -0.003 0.000 0.356 105 M C -0.390 175.553 176.300 -0.595 0.000 1.216 105 M CA -0.088 54.928 55.300 -0.473 0.000 1.134 105 M CB 0.691 32.805 32.600 -0.811 0.000 1.564 105 M HN 0.389 nan 8.290 nan 0.000 0.463 106 I N 1.750 122.067 120.570 -0.422 0.000 2.493 106 I HA 0.321 4.490 4.170 -0.003 0.000 0.279 106 I C -0.284 175.700 176.117 -0.222 0.000 1.045 106 I CA -0.243 60.888 61.300 -0.282 0.000 1.106 106 I CB 1.551 39.477 38.000 -0.123 0.000 1.216 106 I HN 0.714 nan 8.210 nan 0.000 0.459 107 S N 3.570 119.144 115.700 -0.210 0.000 2.618 107 S HA 0.709 5.178 4.470 -0.003 0.000 0.277 107 S C 0.616 175.259 174.600 0.071 0.000 1.138 107 S CA 0.092 58.264 58.200 -0.048 0.000 0.844 107 S CB 2.023 65.203 63.200 -0.033 0.000 1.127 107 S HN 0.603 nan 8.310 nan 0.000 0.474 108 A N 1.773 124.637 122.820 0.074 0.000 2.119 108 A HA 0.352 4.671 4.320 -0.003 0.000 0.216 108 A C 0.560 178.208 177.584 0.106 0.000 1.152 108 A CA 0.491 52.577 52.037 0.083 0.000 0.708 108 A CB -0.602 18.436 19.000 0.062 0.000 0.805 108 A HN 0.681 nan 8.150 nan 0.000 0.460 109 L N -0.365 120.943 121.223 0.142 0.000 2.276 109 L HA 0.507 4.845 4.340 -0.003 0.000 0.286 109 L C 1.055 178.049 176.870 0.207 0.000 1.061 109 L CA -0.022 54.906 54.840 0.146 0.000 0.807 109 L CB 1.496 43.638 42.059 0.137 0.000 1.177 109 L HN 0.202 nan 8.230 nan 0.000 0.429 110 G N 2.462 111.313 108.800 0.085 0.000 3.979 110 G HA2 0.066 4.024 3.960 -0.003 0.000 0.287 110 G HA3 0.066 4.024 3.960 -0.003 0.000 0.287 110 G C 0.295 175.125 174.900 -0.117 0.000 1.011 110 G CA -0.365 44.724 45.100 -0.019 0.000 0.818 110 G HN 0.468 nan 8.290 nan 0.000 0.470 111 K N 1.143 121.497 120.400 -0.078 0.000 2.530 111 K HA -0.031 4.288 4.320 -0.003 0.000 0.280 111 K C 1.364 177.876 176.600 -0.147 0.000 1.004 111 K CA 0.120 56.358 56.287 -0.081 0.000 1.071 111 K CB 0.685 33.156 32.500 -0.048 0.000 0.876 111 K HN 0.366 nan 8.250 nan 0.000 0.487 112 E N 2.677 122.804 120.200 -0.123 0.000 2.160 112 E HA -0.306 4.042 4.350 -0.003 0.000 0.195 112 E C 1.501 178.020 176.600 -0.135 0.000 0.991 112 E CA 1.416 57.730 56.400 -0.143 0.000 0.810 112 E CB 0.231 29.876 29.700 -0.092 0.000 0.742 112 E HN 0.570 nan 8.360 nan 0.000 0.466 113 Q N 0.332 120.074 119.800 -0.096 0.000 2.187 113 Q HA -0.099 4.240 4.340 -0.003 0.000 0.199 113 Q C 2.077 178.028 176.000 -0.082 0.000 0.957 113 Q CA 0.780 56.540 55.803 -0.073 0.000 0.857 113 Q CB -0.202 28.509 28.738 -0.045 0.000 0.929 113 Q HN 0.351 nan 8.270 nan 0.000 0.453 114 L N -0.620 120.543 121.223 -0.099 0.000 2.046 114 L HA -0.119 4.220 4.340 -0.003 0.000 0.208 114 L C 1.970 178.758 176.870 -0.136 0.000 1.077 114 L CA 1.444 56.237 54.840 -0.079 0.000 0.747 114 L CB -0.598 41.427 42.059 -0.058 0.000 0.896 114 L HN 0.142 nan 8.230 nan 0.000 0.432 115 V N -0.177 119.536 119.914 -0.334 0.000 2.287 115 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 115 V C 2.560 178.568 176.094 -0.144 0.000 1.053 115 V CA 2.252 64.276 62.300 -0.460 0.000 1.027 115 V CB -0.669 30.811 31.823 -0.572 0.000 0.646 115 V HN 0.483 nan 8.190 nan 0.000 0.447 116 K N -0.269 120.067 120.400 -0.108 0.000 2.097 116 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 116 K C 1.871 178.462 176.600 -0.016 0.000 1.049 116 K CA 1.591 57.849 56.287 -0.047 0.000 0.933 116 K CB -0.316 32.157 32.500 -0.045 0.000 0.717 116 K HN 0.458 nan 8.250 nan 0.000 0.442 117 D N 0.656 121.047 120.400 -0.015 0.000 2.144 117 D HA -0.123 4.515 4.640 -0.003 0.000 0.200 117 D C 1.922 178.241 176.300 0.032 0.000 0.978 117 D CA 0.895 54.899 54.000 0.007 0.000 0.833 117 D CB -0.336 40.468 40.800 0.007 0.000 0.961 117 D HN 0.205 nan 8.370 nan 0.000 0.470 118 C N 0.423 119.762 119.300 0.065 0.000 2.457 118 C HA 0.014 4.472 4.460 -0.003 0.000 0.278 118 C C 2.882 177.921 174.990 0.081 0.000 1.309 118 C CA 0.034 59.116 59.018 0.106 0.000 1.735 118 C CB -0.937 26.944 27.740 0.236 0.000 1.992 118 C HN 0.350 nan 8.230 nan 0.000 0.493 119 L N 0.433 121.700 121.223 0.073 0.000 2.093 119 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 119 L C 2.387 179.274 176.870 0.028 0.000 1.085 119 L CA 1.503 56.375 54.840 0.052 0.000 0.755 119 L CB -0.600 41.484 42.059 0.041 0.000 0.904 119 L HN 0.346 nan 8.230 nan 0.000 0.435 120 I N -0.006 120.576 120.570 0.020 0.000 2.226 120 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 120 I C 2.246 178.369 176.117 0.010 0.000 1.100 120 I CA 1.425 62.732 61.300 0.011 0.000 1.374 120 I CB -0.272 37.732 38.000 0.006 0.000 1.057 120 I HN 0.214 nan 8.210 nan 0.000 0.413 121 K N 0.490 120.899 120.400 0.015 0.000 2.504 121 K HA 0.046 4.364 4.320 -0.003 0.000 0.195 121 K C 1.261 177.863 176.600 0.004 0.000 1.036 121 K CA 0.792 57.084 56.287 0.009 0.000 0.984 121 K CB 0.219 32.727 32.500 0.013 0.000 0.788 121 K HN 0.565 nan 8.250 nan 0.000 0.488 122 G N 0.325 109.130 108.800 0.009 0.000 2.296 122 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.188 122 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.188 122 G C 0.136 175.040 174.900 0.006 0.000 1.000 122 G CA -0.217 44.884 45.100 0.001 0.000 0.672 122 G HN 0.385 nan 8.290 nan 0.000 0.483 123 A N 0.742 123.577 122.820 0.023 0.000 2.462 123 A HA 0.616 4.935 4.320 -0.003 0.000 0.243 123 A C 1.506 179.114 177.584 0.040 0.000 1.076 123 A CA 0.855 52.911 52.037 0.031 0.000 0.773 123 A CB 0.487 19.523 19.000 0.061 0.000 1.010 123 A HN 0.128 nan 8.150 nan 0.000 0.493 124 K N 0.263 120.681 120.400 0.030 0.000 2.076 124 K HA 0.031 4.349 4.320 -0.003 0.000 0.204 124 K C 0.906 177.541 176.600 0.059 0.000 1.051 124 K CA 1.640 57.946 56.287 0.032 0.000 0.949 124 K CB -0.236 32.273 32.500 0.015 0.000 0.726 124 K HN 0.783 nan 8.250 nan 0.000 0.443 125 T N -1.634 112.968 114.554 0.079 0.000 2.711 125 T HA 0.528 4.877 4.350 -0.003 0.000 0.302 125 T C -1.990 172.817 174.700 0.178 0.000 1.373 125 T CA -0.717 61.455 62.100 0.120 0.000 1.000 125 T CB 0.713 69.639 68.868 0.096 0.000 1.483 125 T HN -0.026 nan 8.240 nan 0.000 0.499 126 F N 1.076 121.037 119.950 0.019 0.000 2.578 126 F HA 0.803 5.329 4.527 -0.003 0.000 0.311 126 F C -1.367 174.443 175.800 0.017 0.000 1.094 126 F CA -0.851 57.160 58.000 0.017 0.000 0.923 126 F CB 1.535 40.542 39.000 0.012 0.000 1.230 126 F HN 0.467 nan 8.300 nan 0.000 0.450 127 I N 5.651 126.254 120.570 0.056 0.000 2.466 127 I HA 0.408 4.576 4.170 -0.003 0.000 0.289 127 I C -1.183 175.011 176.117 0.129 0.000 1.026 127 I CA -1.114 60.246 61.300 0.100 0.000 1.078 127 I CB 2.001 39.999 38.000 -0.003 0.000 1.249 127 I HN 0.171 nan 8.210 nan 0.000 0.429 128 V N 6.161 126.193 119.914 0.197 0.000 2.439 128 V HA 0.320 4.438 4.120 -0.003 0.000 0.282 128 V C 0.320 176.470 176.094 0.093 0.000 1.039 128 V CA -0.816 61.595 62.300 0.186 0.000 0.913 128 V CB 1.407 33.334 31.823 0.174 0.000 0.983 128 V HN 0.656 nan 8.190 nan 0.000 0.460 129 K N 4.020 124.466 120.400 0.077 0.000 2.138 129 K HA 0.422 4.740 4.320 -0.003 0.000 0.251 129 K C -2.341 174.294 176.600 0.058 0.000 1.015 129 K CA -1.328 54.992 56.287 0.056 0.000 0.917 129 K CB 0.159 32.692 32.500 0.056 0.000 1.021 129 K HN 0.462 nan 8.250 nan 0.000 0.485 130 P HA 0.064 nan 4.420 nan 0.000 0.271 130 P C -0.750 176.572 177.300 0.037 0.000 1.216 130 P CA -0.090 63.043 63.100 0.055 0.000 0.776 130 P CB 0.450 32.184 31.700 0.058 0.000 0.881 131 L N 2.852 124.093 121.223 0.028 0.000 2.418 131 L HA 0.441 4.780 4.340 -0.003 0.000 0.265 131 L C 0.416 177.279 176.870 -0.012 0.000 1.143 131 L CA -0.294 54.544 54.840 -0.005 0.000 0.809 131 L CB 0.468 42.505 42.059 -0.036 0.000 1.124 131 L HN 0.498 nan 8.230 nan 0.000 0.456 132 D N 0.575 120.956 120.400 -0.032 0.000 2.947 132 D HA 0.165 4.803 4.640 -0.003 0.000 0.224 132 D C 0.309 176.568 176.300 -0.068 0.000 1.230 132 D CA -0.867 53.112 54.000 -0.036 0.000 0.871 132 D CB 1.654 42.443 40.800 -0.018 0.000 1.671 132 D HN 0.400 nan 8.370 nan 0.000 0.507 133 R N 1.645 122.097 120.500 -0.079 0.000 2.112 133 R HA -0.247 4.091 4.340 -0.003 0.000 0.242 133 R C 1.887 178.125 176.300 -0.104 0.000 1.137 133 R CA 2.387 58.419 56.100 -0.113 0.000 0.944 133 R CB -0.553 29.694 30.300 -0.089 0.000 0.857 133 R HN 0.572 nan 8.270 nan 0.000 0.435 134 A N 1.453 124.236 122.820 -0.062 0.000 1.869 134 A HA -0.234 4.085 4.320 -0.003 0.000 0.218 134 A C 2.123 179.681 177.584 -0.044 0.000 1.203 134 A CA 1.879 53.889 52.037 -0.044 0.000 0.638 134 A CB -0.596 18.390 19.000 -0.024 0.000 0.831 134 A HN 0.258 nan 8.150 nan 0.000 0.450 135 K N -0.441 119.936 120.400 -0.038 0.000 2.009 135 K HA -0.095 4.224 4.320 -0.003 0.000 0.210 135 K C 2.095 178.669 176.600 -0.043 0.000 1.049 135 K CA 1.464 57.736 56.287 -0.026 0.000 0.929 135 K CB -1.076 31.416 32.500 -0.013 0.000 0.714 135 K HN 0.336 nan 8.250 nan 0.000 0.440 136 V N 2.044 121.908 119.914 -0.084 0.000 2.282 136 V HA -0.264 3.854 4.120 -0.003 0.000 0.249 136 V C 2.505 178.512 176.094 -0.145 0.000 1.057 136 V CA 1.659 63.881 62.300 -0.129 0.000 1.032 136 V CB -0.472 31.212 31.823 -0.232 0.000 0.645 136 V HN 0.229 nan 8.190 nan 0.000 0.447 137 L N -0.758 120.369 121.223 -0.161 0.000 2.046 137 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 137 L C 2.651 179.509 176.870 -0.020 0.000 1.077 137 L CA 1.567 56.340 54.840 -0.111 0.000 0.747 137 L CB -0.593 41.416 42.059 -0.083 0.000 0.896 137 L HN 0.331 nan 8.230 nan 0.000 0.432 138 Q N -0.104 119.689 119.800 -0.011 0.000 2.124 138 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 138 Q C 2.353 178.377 176.000 0.040 0.000 0.977 138 Q CA 1.468 57.282 55.803 0.019 0.000 0.850 138 Q CB 0.008 28.754 28.738 0.014 0.000 0.901 138 Q HN 0.190 nan 8.270 nan 0.000 0.429 139 R N -0.784 119.736 120.500 0.032 0.000 2.075 139 R HA -0.013 4.325 4.340 -0.003 0.000 0.232 139 R C 2.252 178.606 176.300 0.090 0.000 1.126 139 R CA 1.045 57.179 56.100 0.056 0.000 0.963 139 R CB -1.018 29.309 30.300 0.045 0.000 0.858 139 R HN 0.201 nan 8.270 nan 0.000 0.435 140 V N 1.453 121.418 119.914 0.085 0.000 2.392 140 V HA -0.240 3.879 4.120 -0.003 0.000 0.249 140 V C 2.289 178.533 176.094 0.250 0.000 1.059 140 V CA 1.525 63.921 62.300 0.160 0.000 1.051 140 V CB -0.317 31.582 31.823 0.127 0.000 0.658 140 V HN 0.216 nan 8.190 nan 0.000 0.455 141 M N 0.032 119.732 119.600 0.166 0.000 2.506 141 M HA 0.002 4.480 4.480 -0.003 0.000 0.260 141 M C 2.402 178.845 176.300 0.238 0.000 1.104 141 M CA 1.441 56.841 55.300 0.167 0.000 1.112 141 M CB -1.238 31.400 32.600 0.063 0.000 1.401 141 M HN 0.615 nan 8.290 nan 0.000 0.473 142 S N 0.813 116.618 115.700 0.175 0.000 2.423 142 S HA -0.043 4.425 4.470 -0.003 0.000 0.231 142 S C 1.499 176.186 174.600 0.145 0.000 1.014 142 S CA 0.919 59.201 58.200 0.138 0.000 0.965 142 S CB -1.141 62.115 63.200 0.094 0.000 0.785 142 S HN 0.410 nan 8.310 nan 0.000 0.495 143 V N -2.442 117.579 119.914 0.179 0.000 3.490 143 V HA 0.468 4.587 4.120 -0.003 0.000 0.315 143 V C 0.497 176.557 176.094 -0.057 0.000 1.284 143 V CA 0.117 62.457 62.300 0.066 0.000 1.233 143 V CB -1.629 30.216 31.823 0.037 0.000 1.101 143 V HN 0.361 nan 8.190 nan 0.000 0.425 144 F N -0.591 119.356 119.950 -0.005 0.000 2.735 144 F HA 0.513 5.038 4.527 -0.004 0.000 0.308 144 F C 0.705 176.513 175.800 0.013 0.000 1.112 144 F CA -0.370 57.618 58.000 -0.021 0.000 1.235 144 F CB 1.047 40.031 39.000 -0.027 0.000 1.027 144 F HN 0.003 nan 8.300 nan 0.000 0.528 145 V N 0.605 120.586 119.914 0.111 0.000 3.036 145 V HA 0.289 4.408 4.120 -0.003 0.000 0.308 145 V C 0.278 176.399 176.094 0.046 0.000 1.070 145 V CA -0.653 61.699 62.300 0.088 0.000 1.056 145 V CB 1.757 33.620 31.823 0.068 0.000 1.084 145 V HN 0.065 nan 8.190 nan 0.000 0.471 146 K N 0.000 120.429 120.400 0.049 0.000 2.780 146 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 146 K CA 0.000 56.307 56.287 0.033 0.000 0.838 146 K CB 0.000 32.528 32.500 0.047 0.000 1.064 146 K HN 0.000 nan 8.250 nan 0.000 0.543