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 2j4b_1_E DATA FIRST_RESID 18 DATA SEQUENCE QMETSYVSLK TWIEDSLDLF KNDLLPLLYP LFIHIYFDLI QQNKTDEAKE DATA SEQUENCE FFEKYRGDHY NKSEEIKQFE SIYTVQHIHE NNFAYTFKNS KYHLSMGRYA DATA SEQUENCE FDLLINFLEE RNLTYILKIL NQHLDIKVYV 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 18 Q HA 0.000 nan 4.340 nan 0.000 0.214 18 Q C 0.000 175.924 176.000 -0.127 0.000 1.003 18 Q CA 0.000 55.752 55.803 -0.086 0.000 1.022 18 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 19 M N 0.788 120.223 119.600 -0.275 0.000 2.082 19 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 19 M C 1.642 177.830 176.300 -0.187 0.000 1.069 19 M CA 2.504 57.563 55.300 -0.402 0.000 1.102 19 M CB -0.342 31.836 32.600 -0.702 0.000 1.336 19 M HN 0.786 nan 8.290 nan 0.000 0.404 20 E N -0.121 119.957 120.200 -0.204 0.000 2.085 20 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 20 E C 1.704 178.406 176.600 0.171 0.000 0.994 20 E CA 1.989 58.375 56.400 -0.022 0.000 0.801 20 E CB 0.071 29.781 29.700 0.017 0.000 0.743 20 E HN 0.439 nan 8.360 nan 0.000 0.453 21 T N -0.047 114.564 114.554 0.095 0.000 2.746 21 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 21 T C 2.045 176.822 174.700 0.128 0.000 1.039 21 T CA 1.408 63.577 62.100 0.114 0.000 1.142 21 T CB -0.245 68.661 68.868 0.063 0.000 0.866 21 T HN 0.114 nan 8.240 nan 0.000 0.444 22 S N 0.471 116.238 115.700 0.110 0.000 2.383 22 S HA -0.067 4.403 4.470 -0.000 0.000 0.227 22 S C 1.699 176.419 174.600 0.200 0.000 1.026 22 S CA 0.761 59.042 58.200 0.135 0.000 0.981 22 S CB -0.530 62.748 63.200 0.129 0.000 0.818 22 S HN 0.589 nan 8.310 nan 0.000 0.472 23 Y N 2.670 123.040 120.300 0.118 0.000 2.128 23 Y HA -0.212 4.337 4.550 -0.000 0.000 0.284 23 Y C 2.244 178.198 175.900 0.089 0.000 1.154 23 Y CA 1.363 59.548 58.100 0.142 0.000 1.149 23 Y CB -0.622 37.969 38.460 0.219 0.000 0.976 23 Y HN 0.027 nan 8.280 nan 0.000 0.505 24 V N -0.664 119.341 119.914 0.153 0.000 2.407 24 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 24 V C 2.395 178.529 176.094 0.066 0.000 1.055 24 V CA 2.073 64.415 62.300 0.069 0.000 1.049 24 V CB -0.864 31.079 31.823 0.201 0.000 0.662 24 V HN 0.419 nan 8.190 nan 0.000 0.455 25 S N 0.025 115.802 115.700 0.128 0.000 2.368 25 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 25 S C 1.867 176.628 174.600 0.269 0.000 1.030 25 S CA 1.578 59.898 58.200 0.200 0.000 0.999 25 S CB -0.389 62.930 63.200 0.198 0.000 0.844 25 S HN 0.423 nan 8.310 nan 0.000 0.459 26 L N 2.253 123.598 121.223 0.203 0.000 2.017 26 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 26 L C 2.196 179.101 176.870 0.058 0.000 1.073 26 L CA 1.882 56.827 54.840 0.174 0.000 0.745 26 L CB -0.755 41.382 42.059 0.129 0.000 0.894 26 L HN 0.167 nan 8.230 nan 0.000 0.432 27 K N -1.453 118.879 120.400 -0.114 0.000 2.074 27 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 27 K C 1.843 178.413 176.600 -0.051 0.000 1.048 27 K CA 2.134 58.322 56.287 -0.166 0.000 0.926 27 K CB -0.217 32.079 32.500 -0.339 0.000 0.713 27 K HN 0.424 nan 8.250 nan 0.000 0.444 28 T N -0.078 114.484 114.554 0.015 0.000 2.737 28 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 28 T C 1.143 175.863 174.700 0.034 0.000 1.038 28 T CA 1.460 63.586 62.100 0.043 0.000 1.144 28 T CB -0.429 68.497 68.868 0.097 0.000 0.866 28 T HN 0.545 nan 8.240 nan 0.000 0.434 29 W N 1.738 122.946 121.300 -0.154 0.000 2.335 29 W HA -0.074 4.586 4.660 -0.000 0.000 0.311 29 W C 1.769 178.123 176.519 -0.274 0.000 1.213 29 W CA 0.869 58.032 57.345 -0.305 0.000 1.274 29 W CB -0.549 28.406 29.460 -0.843 0.000 1.148 29 W HN 0.178 nan 8.180 nan 0.000 0.498 30 I N 0.631 121.089 120.570 -0.186 0.000 2.264 30 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 30 I C 2.172 178.116 176.117 -0.288 0.000 1.111 30 I CA 1.832 62.942 61.300 -0.317 0.000 1.382 30 I CB -0.587 37.375 38.000 -0.063 0.000 1.060 30 I HN 0.064 nan 8.210 nan 0.000 0.418 31 E N 0.314 120.405 120.200 -0.182 0.000 2.274 31 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 31 E C 0.879 177.383 176.600 -0.160 0.000 0.996 31 E CA 0.742 57.061 56.400 -0.135 0.000 0.840 31 E CB 0.053 29.707 29.700 -0.077 0.000 0.772 31 E HN 0.441 nan 8.360 nan 0.000 0.491 32 D N 0.216 120.481 120.400 -0.224 0.000 2.339 32 D HA -0.007 4.633 4.640 -0.000 0.000 0.217 32 D C 0.576 176.710 176.300 -0.276 0.000 1.050 32 D CA 0.192 54.069 54.000 -0.203 0.000 0.856 32 D CB 0.225 40.934 40.800 -0.152 0.000 0.922 32 D HN 0.041 nan 8.370 nan 0.000 0.518 33 S N -0.219 115.250 115.700 -0.385 0.000 2.681 33 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 33 S C 0.110 174.626 174.600 -0.139 0.000 1.209 33 S CA -0.899 57.097 58.200 -0.341 0.000 0.988 33 S CB 1.407 64.284 63.200 -0.538 0.000 1.006 33 S HN -0.001 nan 8.310 nan 0.000 0.558 34 L N 1.246 122.462 121.223 -0.010 0.000 2.416 34 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 34 L C 1.154 177.940 176.870 -0.140 0.000 1.161 34 L CA 0.419 55.218 54.840 -0.068 0.000 0.845 34 L CB 0.162 42.169 42.059 -0.087 0.000 1.119 34 L HN 0.943 nan 8.230 nan 0.000 0.464 35 D N 2.118 122.424 120.400 -0.156 0.000 2.158 35 D HA -0.259 4.381 4.640 -0.000 0.000 0.197 35 D C 1.943 178.133 176.300 -0.183 0.000 0.995 35 D CA 1.574 55.491 54.000 -0.137 0.000 0.846 35 D CB 0.093 40.824 40.800 -0.115 0.000 0.941 35 D HN 0.581 nan 8.370 nan 0.000 0.456 36 L N -0.588 120.430 121.223 -0.341 0.000 2.081 36 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 36 L C 1.408 178.068 176.870 -0.350 0.000 1.080 36 L CA 1.630 56.199 54.840 -0.450 0.000 0.754 36 L CB -0.338 41.259 42.059 -0.769 0.000 0.893 36 L HN 0.123 nan 8.230 nan 0.000 0.433 37 F N -1.338 118.603 119.950 -0.015 0.000 2.505 37 F HA 0.116 4.643 4.527 -0.000 0.000 0.289 37 F C 2.317 178.110 175.800 -0.012 0.000 1.101 37 F CA 0.553 58.564 58.000 0.019 0.000 1.446 37 F CB -0.851 38.171 39.000 0.036 0.000 1.123 37 F HN -0.045 nan 8.300 nan 0.000 0.564 38 K N 0.927 121.377 120.400 0.084 0.000 2.103 38 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 38 K C 1.907 178.532 176.600 0.041 0.000 1.048 38 K CA 1.794 58.087 56.287 0.010 0.000 0.930 38 K CB -0.283 32.186 32.500 -0.052 0.000 0.716 38 K HN 0.105 nan 8.250 nan 0.000 0.444 39 N N 1.137 119.857 118.700 0.034 0.000 2.094 39 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 39 N C 1.031 176.587 175.510 0.077 0.000 1.023 39 N CA 1.967 55.041 53.050 0.040 0.000 0.857 39 N CB -0.140 38.355 38.487 0.014 0.000 1.013 39 N HN 0.244 nan 8.380 nan 0.000 0.426 40 D N -0.924 119.544 120.400 0.115 0.000 2.305 40 D HA 0.077 4.717 4.640 -0.000 0.000 0.206 40 D C 1.712 178.115 176.300 0.171 0.000 0.974 40 D CA 0.295 54.385 54.000 0.149 0.000 0.871 40 D CB 0.136 41.051 40.800 0.192 0.000 0.947 40 D HN 0.308 nan 8.370 nan 0.000 0.516 41 L N -0.201 121.117 121.223 0.158 0.000 2.249 41 L HA 0.079 4.419 4.340 -0.000 0.000 0.207 41 L C 2.246 179.204 176.870 0.147 0.000 1.090 41 L CA 0.234 55.174 54.840 0.167 0.000 0.802 41 L CB -0.023 42.121 42.059 0.142 0.000 0.947 41 L HN -0.010 nan 8.230 nan 0.000 0.453 42 L N 0.289 121.578 121.223 0.111 0.000 2.046 42 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 42 L C -0.321 176.647 176.870 0.164 0.000 1.077 42 L CA 1.379 56.283 54.840 0.106 0.000 0.747 42 L CB -1.390 40.712 42.059 0.073 0.000 0.896 42 L HN 0.221 nan 8.230 nan 0.000 0.432 43 P HA -0.175 nan 4.420 nan 0.000 0.228 43 P C 1.712 179.177 177.300 0.275 0.000 1.151 43 P CA 1.068 64.301 63.100 0.222 0.000 0.770 43 P CB 0.055 31.877 31.700 0.204 0.000 0.786 44 L N -1.133 120.237 121.223 0.245 0.000 2.141 44 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 44 L C 1.987 179.006 176.870 0.248 0.000 1.094 44 L CA 1.190 56.177 54.840 0.245 0.000 0.763 44 L CB -0.541 41.648 42.059 0.218 0.000 0.908 44 L HN -0.102 nan 8.230 nan 0.000 0.437 45 L N -1.078 120.309 121.223 0.272 0.000 2.079 45 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 45 L C 2.543 179.644 176.870 0.385 0.000 1.081 45 L CA 1.461 56.527 54.840 0.378 0.000 0.752 45 L CB -0.880 41.387 42.059 0.347 0.000 0.896 45 L HN 0.384 nan 8.230 nan 0.000 0.433 46 Y N 1.992 122.318 120.300 0.043 0.000 2.070 46 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 46 Y C -0.367 175.426 175.900 -0.178 0.000 1.148 46 Y CA 1.583 59.428 58.100 -0.426 0.000 1.125 46 Y CB -1.679 36.602 38.460 -0.299 0.000 0.975 46 Y HN 0.082 nan 8.280 nan 0.000 0.492 47 P HA -0.173 nan 4.420 nan 0.000 0.218 47 P C 1.925 179.264 177.300 0.065 0.000 1.149 47 P CA 1.297 64.215 63.100 -0.303 0.000 0.817 47 P CB -0.160 31.377 31.700 -0.272 0.000 0.785 48 L N -0.413 120.913 121.223 0.173 0.000 2.012 48 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 48 L C 2.509 179.551 176.870 0.287 0.000 1.073 48 L CA 1.697 56.721 54.840 0.306 0.000 0.748 48 L CB -1.836 40.460 42.059 0.395 0.000 0.891 48 L HN -0.159 nan 8.230 nan 0.000 0.431 49 F N -0.295 119.683 119.950 0.046 0.000 2.095 49 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 49 F C 2.199 177.890 175.800 -0.182 0.000 1.104 49 F CA 1.769 59.708 58.000 -0.102 0.000 1.232 49 F CB -0.184 38.657 39.000 -0.266 0.000 0.987 49 F HN 0.064 nan 8.300 nan 0.000 0.475 50 I N 0.077 120.336 120.570 -0.520 0.000 2.252 50 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 50 I C 2.518 178.123 176.117 -0.854 0.000 1.102 50 I CA 1.457 62.141 61.300 -1.027 0.000 1.385 50 I CB -1.679 35.346 38.000 -1.625 0.000 1.064 50 I HN 0.285 nan 8.210 nan 0.000 0.414 51 H N 0.453 119.343 119.070 -0.300 0.000 2.387 51 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 51 H C 2.457 177.788 175.328 0.004 0.000 1.090 51 H CA 1.330 57.349 56.048 -0.049 0.000 1.332 51 H CB 0.129 29.954 29.762 0.105 0.000 1.386 51 H HN 0.308 nan 8.280 nan 0.000 0.516 52 I N 0.015 120.631 120.570 0.077 0.000 2.252 52 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 52 I C 2.479 178.492 176.117 -0.174 0.000 1.102 52 I CA 0.898 62.136 61.300 -0.103 0.000 1.385 52 I CB -0.349 37.432 38.000 -0.364 0.000 1.064 52 I HN 0.110 nan 8.210 nan 0.000 0.414 53 Y N 1.581 121.679 120.300 -0.336 0.000 2.070 53 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 53 Y C 2.318 178.189 175.900 -0.049 0.000 1.148 53 Y CA 1.570 59.523 58.100 -0.246 0.000 1.125 53 Y CB -0.623 37.584 38.460 -0.421 0.000 0.975 53 Y HN 0.004 nan 8.280 nan 0.000 0.492 54 F N 0.797 120.596 119.950 -0.251 0.000 2.171 54 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 54 F C 2.218 177.918 175.800 -0.166 0.000 1.090 54 F CA 1.454 59.292 58.000 -0.270 0.000 1.293 54 F CB -1.182 37.715 39.000 -0.171 0.000 1.013 54 F HN 0.149 nan 8.300 nan 0.000 0.486 55 D N 0.040 120.499 120.400 0.099 0.000 2.117 55 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 55 D C 2.567 178.839 176.300 -0.048 0.000 0.982 55 D CA 0.851 54.879 54.000 0.046 0.000 0.828 55 D CB -0.524 40.323 40.800 0.079 0.000 0.967 55 D HN 0.202 nan 8.370 nan 0.000 0.464 56 L N 0.354 121.512 121.223 -0.108 0.000 2.046 56 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 56 L C 2.478 179.285 176.870 -0.105 0.000 1.077 56 L CA 0.712 55.480 54.840 -0.120 0.000 0.747 56 L CB -0.330 41.649 42.059 -0.134 0.000 0.896 56 L HN 0.026 nan 8.230 nan 0.000 0.432 57 I N -0.580 119.904 120.570 -0.143 0.000 2.163 57 I HA -0.351 3.819 4.170 -0.000 0.000 0.243 57 I C 2.752 178.815 176.117 -0.090 0.000 1.085 57 I CA 1.432 62.649 61.300 -0.138 0.000 1.347 57 I CB -0.313 37.565 38.000 -0.204 0.000 1.044 57 I HN 0.380 nan 8.210 nan 0.000 0.408 58 Q N 0.536 120.296 119.800 -0.066 0.000 2.170 58 Q HA -0.239 4.101 4.340 -0.000 0.000 0.203 58 Q C 1.674 177.652 176.000 -0.037 0.000 0.976 58 Q CA 1.345 57.123 55.803 -0.041 0.000 0.858 58 Q CB 0.091 28.825 28.738 -0.007 0.000 0.907 58 Q HN 0.574 nan 8.270 nan 0.000 0.433 59 Q N 0.017 119.791 119.800 -0.043 0.000 2.322 59 Q HA 0.057 4.397 4.340 -0.000 0.000 0.203 59 Q C -0.509 175.464 176.000 -0.045 0.000 0.923 59 Q CA -0.218 55.561 55.803 -0.041 0.000 0.949 59 Q CB 0.478 29.187 28.738 -0.049 0.000 1.039 59 Q HN 0.321 nan 8.270 nan 0.000 0.496 60 N N 1.262 119.931 118.700 -0.051 0.000 2.725 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 60 N C -1.091 174.391 175.510 -0.047 0.000 1.103 60 N CA 1.100 54.121 53.050 -0.050 0.000 0.707 60 N CB -0.822 37.640 38.487 -0.042 0.000 1.043 60 N HN 0.388 nan 8.380 nan 0.000 0.553 61 K N 0.124 120.492 120.400 -0.053 0.000 2.526 61 K HA 0.250 4.570 4.320 -0.000 0.000 0.214 61 K C 0.907 177.480 176.600 -0.045 0.000 1.088 61 K CA -0.288 55.972 56.287 -0.045 0.000 1.058 61 K CB 0.489 32.960 32.500 -0.047 0.000 1.653 61 K HN 0.015 nan 8.250 nan 0.000 0.521 62 T N 0.854 115.379 114.554 -0.049 0.000 2.777 62 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 62 T C 1.199 175.875 174.700 -0.041 0.000 1.040 62 T CA 1.351 63.418 62.100 -0.055 0.000 1.141 62 T CB -0.014 68.812 68.868 -0.071 0.000 0.868 62 T HN 0.372 nan 8.240 nan 0.000 0.444 63 D N 1.197 121.575 120.400 -0.038 0.000 2.144 63 D HA -0.066 4.574 4.640 -0.000 0.000 0.199 63 D C 2.181 178.500 176.300 0.031 0.000 0.984 63 D CA 1.003 54.991 54.000 -0.020 0.000 0.834 63 D CB -0.248 40.541 40.800 -0.020 0.000 0.955 63 D HN 0.420 nan 8.370 nan 0.000 0.465 64 E N 0.800 121.019 120.200 0.032 0.000 2.152 64 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 64 E C 2.039 178.719 176.600 0.133 0.000 0.983 64 E CA 0.945 57.383 56.400 0.064 0.000 0.818 64 E CB -0.244 29.468 29.700 0.019 0.000 0.758 64 E HN 0.226 nan 8.360 nan 0.000 0.467 65 A N 1.303 124.194 122.820 0.119 0.000 1.902 65 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 65 A C 1.911 179.769 177.584 0.457 0.000 1.181 65 A CA 1.527 53.715 52.037 0.251 0.000 0.623 65 A CB -0.260 18.767 19.000 0.045 0.000 0.818 65 A HN 0.059 nan 8.150 nan 0.000 0.443 66 K N -0.777 119.793 120.400 0.284 0.000 2.103 66 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 66 K C 2.088 178.837 176.600 0.249 0.000 1.052 66 K CA 1.328 57.774 56.287 0.266 0.000 0.945 66 K CB -0.115 32.422 32.500 0.063 0.000 0.722 66 K HN 0.667 nan 8.250 nan 0.000 0.443 67 E N 0.435 120.752 120.200 0.194 0.000 2.077 67 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 67 E C 1.804 178.532 176.600 0.212 0.000 0.989 67 E CA 1.060 57.557 56.400 0.162 0.000 0.800 67 E CB -0.105 29.671 29.700 0.126 0.000 0.746 67 E HN 0.195 nan 8.360 nan 0.000 0.452 68 F N 0.171 120.208 119.950 0.145 0.000 2.075 68 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 68 F C 1.908 177.847 175.800 0.231 0.000 1.113 68 F CA 1.643 59.759 58.000 0.193 0.000 1.218 68 F CB -0.570 38.524 39.000 0.157 0.000 0.984 68 F HN 0.101 nan 8.300 nan 0.000 0.472 69 F N 1.432 121.416 119.950 0.057 0.000 2.069 69 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 69 F C 2.417 178.249 175.800 0.053 0.000 1.113 69 F CA 2.126 60.054 58.000 -0.121 0.000 1.214 69 F CB -0.461 38.311 39.000 -0.379 0.000 0.978 69 F HN -0.074 nan 8.300 nan 0.000 0.474 70 E N 0.320 120.665 120.200 0.242 0.000 2.204 70 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 70 E C 2.037 178.596 176.600 -0.068 0.000 0.989 70 E CA 1.074 57.538 56.400 0.107 0.000 0.824 70 E CB -0.433 29.346 29.700 0.131 0.000 0.756 70 E HN 0.482 nan 8.360 nan 0.000 0.477 71 K N -0.482 119.826 120.400 -0.153 0.000 2.116 71 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 71 K C 0.748 177.001 176.600 -0.578 0.000 1.052 71 K CA 0.886 56.931 56.287 -0.405 0.000 0.952 71 K CB 0.135 32.306 32.500 -0.547 0.000 0.729 71 K HN 0.063 nan 8.250 nan 0.000 0.446 72 Y N 0.150 120.328 120.300 -0.203 0.000 2.588 72 Y HA 0.220 4.770 4.550 -0.000 0.000 0.247 72 Y C 1.254 176.825 175.900 -0.549 0.000 1.157 72 Y CA -0.577 57.350 58.100 -0.289 0.000 1.215 72 Y CB 0.440 38.729 38.460 -0.284 0.000 1.245 72 Y HN 0.027 nan 8.280 nan 0.000 0.534 73 R N -0.537 119.739 120.500 -0.373 0.000 2.152 73 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 73 R C 2.130 178.238 176.300 -0.320 0.000 1.117 73 R CA 1.510 57.312 56.100 -0.496 0.000 0.981 73 R CB -0.918 29.100 30.300 -0.470 0.000 0.870 73 R HN 0.279 nan 8.270 nan 0.000 0.451 74 G N 1.323 109.977 108.800 -0.243 0.000 2.471 74 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 74 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 74 G C 0.645 175.432 174.900 -0.188 0.000 1.125 74 G CA 0.546 45.550 45.100 -0.159 0.000 0.775 74 G HN 0.249 nan 8.290 nan 0.000 0.548 75 D N 0.478 120.643 120.400 -0.391 0.000 2.309 75 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 75 D C 0.732 176.707 176.300 -0.541 0.000 0.968 75 D CA 0.766 54.461 54.000 -0.509 0.000 0.882 75 D CB -0.077 40.292 40.800 -0.719 0.000 0.918 75 D HN 0.446 nan 8.370 nan 0.000 0.503 76 H N 0.066 119.079 119.070 -0.096 0.000 2.505 76 H HA 0.061 4.617 4.556 -0.000 0.000 0.260 76 H C 0.865 176.093 175.328 -0.166 0.000 1.232 76 H CA -0.360 55.598 56.048 -0.150 0.000 0.991 76 H CB -0.643 29.020 29.762 -0.165 0.000 1.729 76 H HN 0.259 nan 8.280 nan 0.000 0.561 77 Y N 1.720 121.969 120.300 -0.084 0.000 2.241 77 Y HA -0.295 4.255 4.550 -0.000 0.000 0.286 77 Y C 1.703 177.567 175.900 -0.061 0.000 1.166 77 Y CA 1.352 59.409 58.100 -0.072 0.000 1.203 77 Y CB -0.700 37.717 38.460 -0.071 0.000 0.977 77 Y HN 0.118 nan 8.280 nan 0.000 0.529 78 N N 0.860 119.112 118.700 -0.748 0.000 2.443 78 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 78 N C 0.474 175.811 175.510 -0.289 0.000 1.037 78 N CA 1.262 53.995 53.050 -0.529 0.000 0.896 78 N CB -0.368 37.768 38.487 -0.585 0.000 0.959 78 N HN 0.520 nan 8.380 nan 0.000 0.442 79 K N 0.437 120.669 120.400 -0.281 0.000 2.618 79 K HA 0.207 4.527 4.320 -0.000 0.000 0.207 79 K C 0.995 177.518 176.600 -0.128 0.000 1.058 79 K CA 0.083 56.199 56.287 -0.284 0.000 1.086 79 K CB 0.650 32.729 32.500 -0.702 0.000 0.827 79 K HN 0.249 nan 8.250 nan 0.000 0.481 80 S N 0.957 116.613 115.700 -0.073 0.000 2.383 80 S HA -0.208 4.262 4.470 -0.000 0.000 0.229 80 S C 1.559 176.147 174.600 -0.020 0.000 1.030 80 S CA 1.338 59.528 58.200 -0.016 0.000 1.002 80 S CB -0.081 63.122 63.200 0.004 0.000 0.829 80 S HN 0.315 nan 8.310 nan 0.000 0.467 81 E N 1.924 122.096 120.200 -0.047 0.000 2.077 81 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 81 E C 2.242 178.775 176.600 -0.112 0.000 0.989 81 E CA 1.696 58.055 56.400 -0.069 0.000 0.800 81 E CB -0.282 29.376 29.700 -0.069 0.000 0.746 81 E HN 0.776 nan 8.360 nan 0.000 0.452 82 E N 0.489 120.633 120.200 -0.094 0.000 2.076 82 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 82 E C 2.259 178.798 176.600 -0.102 0.000 0.979 82 E CA 0.571 56.883 56.400 -0.148 0.000 0.807 82 E CB -0.131 29.577 29.700 0.013 0.000 0.761 82 E HN 0.257 nan 8.360 nan 0.000 0.454 83 I N 1.631 122.284 120.570 0.137 0.000 2.335 83 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 83 I C 2.599 178.889 176.117 0.289 0.000 1.129 83 I CA 1.191 62.700 61.300 0.349 0.000 1.402 83 I CB -0.200 37.945 38.000 0.242 0.000 1.069 83 I HN 0.046 nan 8.210 nan 0.000 0.424 84 K N 0.875 121.331 120.400 0.093 0.000 2.211 84 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 84 K C 2.072 178.646 176.600 -0.042 0.000 1.050 84 K CA 1.179 57.496 56.287 0.051 0.000 0.945 84 K CB 0.086 32.581 32.500 -0.008 0.000 0.732 84 K HN 0.369 nan 8.250 nan 0.000 0.451 85 Q N -0.896 118.781 119.800 -0.205 0.000 2.172 85 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 85 Q C 1.462 177.344 176.000 -0.197 0.000 0.964 85 Q CA 1.203 56.796 55.803 -0.351 0.000 0.855 85 Q CB 0.041 28.337 28.738 -0.737 0.000 0.918 85 Q HN 0.268 nan 8.270 nan 0.000 0.444 86 F N 1.225 121.239 119.950 0.107 0.000 2.512 86 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 86 F C 2.132 177.917 175.800 -0.025 0.000 1.110 86 F CA 0.804 58.898 58.000 0.158 0.000 1.446 86 F CB -0.370 38.784 39.000 0.257 0.000 1.092 86 F HN 0.185 nan 8.300 nan 0.000 0.554 87 E N 0.338 120.605 120.200 0.112 0.000 2.267 87 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 87 E C 1.535 178.028 176.600 -0.178 0.000 0.998 87 E CA 1.596 57.882 56.400 -0.189 0.000 0.830 87 E CB -0.533 29.271 29.700 0.172 0.000 0.751 87 E HN 0.391 nan 8.360 nan 0.000 0.491 88 S N 0.393 115.996 115.700 -0.162 0.000 2.575 88 S HA 0.203 4.673 4.470 -0.000 0.000 0.215 88 S C 0.911 175.173 174.600 -0.563 0.000 0.966 88 S CA -0.439 57.522 58.200 -0.399 0.000 0.911 88 S CB -0.258 62.767 63.200 -0.292 0.000 0.780 88 S HN 0.172 nan 8.310 nan 0.000 0.514 89 I N 2.251 122.728 120.570 -0.155 0.000 2.396 89 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 89 I C 0.255 176.531 176.117 0.264 0.000 1.056 89 I CA -0.343 60.987 61.300 0.050 0.000 1.365 89 I CB 0.525 38.663 38.000 0.229 0.000 1.407 89 I HN 0.133 nan 8.210 nan 0.000 0.509 90 Y N 3.035 123.538 120.300 0.339 0.000 2.494 90 Y HA 0.124 4.674 4.550 -0.000 0.000 0.271 90 Y C 1.115 176.986 175.900 -0.049 0.000 1.113 90 Y CA -0.460 57.732 58.100 0.152 0.000 1.240 90 Y CB 0.228 38.828 38.460 0.232 0.000 1.268 90 Y HN 0.504 nan 8.280 nan 0.000 0.510 91 T N -2.428 112.111 114.554 -0.026 0.000 2.907 91 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 91 T C 1.109 175.723 174.700 -0.143 0.000 1.066 91 T CA -0.056 61.934 62.100 -0.183 0.000 1.012 91 T CB 1.858 70.497 68.868 -0.382 0.000 1.184 91 T HN -0.102 nan 8.240 nan 0.000 0.522 92 V N -0.898 118.943 119.914 -0.122 0.000 2.594 92 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 92 V C 2.381 178.442 176.094 -0.055 0.000 1.069 92 V CA 2.063 64.308 62.300 -0.090 0.000 1.082 92 V CB -1.247 30.534 31.823 -0.071 0.000 0.680 92 V HN 0.890 nan 8.190 nan 0.000 0.469 93 Q N 0.782 120.529 119.800 -0.088 0.000 2.046 93 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 93 Q C 2.076 178.125 176.000 0.081 0.000 0.975 93 Q CA 2.378 58.166 55.803 -0.024 0.000 0.836 93 Q CB -0.762 27.931 28.738 -0.075 0.000 0.896 93 Q HN 0.834 nan 8.270 nan 0.000 0.428 94 H N -0.537 118.539 119.070 0.010 0.000 2.387 94 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 94 H C 1.921 177.238 175.328 -0.017 0.000 1.099 94 H CA 1.178 57.222 56.048 -0.006 0.000 1.315 94 H CB -0.015 29.729 29.762 -0.030 0.000 1.380 94 H HN 0.276 nan 8.280 nan 0.000 0.513 95 I N -0.166 120.433 120.570 0.049 0.000 2.226 95 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 95 I C 2.536 178.665 176.117 0.020 0.000 1.100 95 I CA 1.507 62.757 61.300 -0.083 0.000 1.374 95 I CB -0.240 37.593 38.000 -0.278 0.000 1.057 95 I HN 0.324 nan 8.210 nan 0.000 0.413 96 H N 1.099 120.161 119.070 -0.012 0.000 2.357 96 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 96 H C 2.089 177.418 175.328 0.001 0.000 1.082 96 H CA 1.795 57.847 56.048 0.005 0.000 1.342 96 H CB 0.108 29.864 29.762 -0.010 0.000 1.389 96 H HN 0.285 nan 8.280 nan 0.000 0.511 97 E N -0.147 120.090 120.200 0.062 0.000 2.110 97 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 97 E C 0.365 176.944 176.600 -0.034 0.000 0.988 97 E CA 0.728 57.135 56.400 0.012 0.000 0.804 97 E CB -0.001 29.756 29.700 0.095 0.000 0.745 97 E HN 0.331 nan 8.360 nan 0.000 0.458 98 N N 0.812 119.523 118.700 0.018 0.000 2.426 98 N HA -0.020 4.720 4.740 -0.000 0.000 0.257 98 N C 0.029 175.590 175.510 0.086 0.000 1.002 98 N CA -0.010 53.086 53.050 0.076 0.000 0.942 98 N CB 1.089 39.658 38.487 0.137 0.000 1.112 98 N HN -0.110 nan 8.380 nan 0.000 0.499 99 N N 3.340 122.051 118.700 0.018 0.000 2.244 99 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 99 N C 0.814 176.343 175.510 0.031 0.000 1.016 99 N CA 1.249 54.270 53.050 -0.048 0.000 0.866 99 N CB -0.124 38.233 38.487 -0.217 0.000 0.980 99 N HN 0.511 nan 8.380 nan 0.000 0.430 100 F N 0.394 120.440 119.950 0.161 0.000 2.216 100 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 100 F C 2.349 178.417 175.800 0.446 0.000 1.085 100 F CA 1.064 59.194 58.000 0.218 0.000 1.326 100 F CB -0.534 38.489 39.000 0.038 0.000 1.027 100 F HN 0.126 nan 8.300 nan 0.000 0.497 101 A N -1.130 122.048 122.820 0.597 0.000 1.930 101 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 101 A C 2.000 179.774 177.584 0.317 0.000 1.176 101 A CA 0.985 53.344 52.037 0.537 0.000 0.632 101 A CB -1.221 17.865 19.000 0.144 0.000 0.819 101 A HN 0.451 nan 8.150 nan 0.000 0.445 102 Y N 1.759 122.133 120.300 0.124 0.000 2.114 102 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 102 Y C 2.910 178.890 175.900 0.134 0.000 1.143 102 Y CA 2.754 60.892 58.100 0.063 0.000 1.135 102 Y CB -0.670 37.778 38.460 -0.021 0.000 0.980 102 Y HN 0.410 nan 8.280 nan 0.000 0.499 103 T N -1.835 112.842 114.554 0.204 0.000 2.915 103 T HA -0.225 4.125 4.350 -0.000 0.000 0.269 103 T C 1.777 176.567 174.700 0.150 0.000 1.071 103 T CA 1.255 63.422 62.100 0.112 0.000 1.132 103 T CB -1.077 67.898 68.868 0.179 0.000 0.878 103 T HN 0.402 nan 8.240 nan 0.000 0.479 104 F N 1.837 121.895 119.950 0.181 0.000 2.163 104 F HA 0.252 4.779 4.527 -0.000 0.000 0.297 104 F C 2.381 178.217 175.800 0.060 0.000 1.094 104 F CA 1.087 59.212 58.000 0.209 0.000 1.290 104 F CB -0.211 39.014 39.000 0.376 0.000 1.017 104 F HN 0.037 nan 8.300 nan 0.000 0.483 105 K N -0.012 120.566 120.400 0.297 0.000 2.148 105 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 105 K C 1.869 178.421 176.600 -0.080 0.000 1.050 105 K CA 1.414 57.783 56.287 0.136 0.000 0.942 105 K CB -0.101 32.437 32.500 0.064 0.000 0.724 105 K HN 0.276 nan 8.250 nan 0.000 0.446 106 N N 0.099 118.702 118.700 -0.162 0.000 2.278 106 N HA -0.063 4.676 4.740 -0.000 0.000 0.181 106 N C 0.926 176.404 175.510 -0.054 0.000 1.023 106 N CA 0.771 53.726 53.050 -0.158 0.000 0.862 106 N CB 0.090 38.366 38.487 -0.352 0.000 1.003 106 N HN 0.174 nan 8.380 nan 0.000 0.431 107 S N 0.841 116.503 115.700 -0.063 0.000 2.652 107 S HA 0.301 4.771 4.470 -0.000 0.000 0.267 107 S C 0.148 174.735 174.600 -0.022 0.000 1.201 107 S CA -0.502 57.691 58.200 -0.012 0.000 0.996 107 S CB 1.250 64.464 63.200 0.023 0.000 1.054 107 S HN -0.123 nan 8.310 nan 0.000 0.561 108 K N 0.506 120.900 120.400 -0.011 0.000 2.143 108 K HA 0.313 4.633 4.320 -0.000 0.000 0.272 108 K C -1.307 175.237 176.600 -0.093 0.000 1.001 108 K CA -0.241 55.998 56.287 -0.080 0.000 0.915 108 K CB 0.838 33.213 32.500 -0.209 0.000 1.047 108 K HN 0.753 nan 8.250 nan 0.000 0.458 109 Y N 1.585 121.775 120.300 -0.183 0.000 2.328 109 Y HA 0.173 4.723 4.550 -0.000 0.000 0.337 109 Y C -0.393 175.456 175.900 -0.086 0.000 1.008 109 Y CA -0.427 57.635 58.100 -0.064 0.000 1.129 109 Y CB 0.691 39.135 38.460 -0.026 0.000 1.185 109 Y HN 0.550 nan 8.280 nan 0.000 0.476 110 H N 5.694 124.539 119.070 -0.376 0.000 2.489 110 H HA 0.540 5.096 4.556 -0.000 0.000 0.322 110 H C -0.752 174.523 175.328 -0.088 0.000 1.091 110 H CA -0.248 55.702 56.048 -0.162 0.000 1.291 110 H CB 0.892 30.558 29.762 -0.159 0.000 1.436 110 H HN 0.598 nan 8.280 nan 0.000 0.480 111 L N 1.083 122.396 121.223 0.150 0.000 2.309 111 L HA 0.579 4.919 4.340 -0.000 0.000 0.261 111 L C -0.156 176.797 176.870 0.138 0.000 1.021 111 L CA -0.860 54.090 54.840 0.183 0.000 0.823 111 L CB 2.241 44.444 42.059 0.240 0.000 1.366 111 L HN 0.467 nan 8.230 nan 0.000 0.423 112 S N 2.019 117.800 115.700 0.135 0.000 2.557 112 S HA 0.860 5.330 4.470 -0.000 0.000 0.291 112 S C -0.940 173.738 174.600 0.131 0.000 1.116 112 S CA -0.616 57.650 58.200 0.110 0.000 0.992 112 S CB 1.024 64.274 63.200 0.084 0.000 1.028 112 S HN 0.546 nan 8.310 nan 0.000 0.484 113 M N 2.735 122.417 119.600 0.137 0.000 2.520 113 M HA 0.674 5.154 4.480 -0.000 0.000 0.280 113 M C -0.008 176.409 176.300 0.195 0.000 1.232 113 M CA -1.064 54.343 55.300 0.178 0.000 0.892 113 M CB 1.070 33.812 32.600 0.238 0.000 1.728 113 M HN 0.589 nan 8.290 nan 0.000 0.475 114 G N 0.888 109.829 108.800 0.235 0.000 2.442 114 G HA2 0.269 4.228 3.960 -0.000 0.000 0.249 114 G HA3 0.269 4.228 3.960 -0.000 0.000 0.249 114 G C 0.412 175.492 174.900 0.299 0.000 1.263 114 G CA -0.381 44.891 45.100 0.287 0.000 0.846 114 G HN 1.042 nan 8.290 nan 0.000 0.555 115 R N 1.301 121.960 120.500 0.264 0.000 2.140 115 R HA -0.270 4.070 4.340 -0.000 0.000 0.250 115 R C 1.818 178.288 176.300 0.283 0.000 1.150 115 R CA 2.088 58.334 56.100 0.244 0.000 0.966 115 R CB -0.417 29.990 30.300 0.178 0.000 0.869 115 R HN 0.731 nan 8.270 nan 0.000 0.445 116 Y N 0.038 120.439 120.300 0.168 0.000 2.200 116 Y HA -0.090 4.460 4.550 -0.000 0.000 0.290 116 Y C 2.168 178.023 175.900 -0.074 0.000 1.137 116 Y CA 1.493 59.625 58.100 0.054 0.000 1.163 116 Y CB -0.383 38.132 38.460 0.092 0.000 0.988 116 Y HN 0.220 nan 8.280 nan 0.000 0.518 117 A N -0.068 122.888 122.820 0.228 0.000 1.883 117 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 117 A C 2.157 179.833 177.584 0.153 0.000 1.186 117 A CA 1.783 53.910 52.037 0.149 0.000 0.624 117 A CB -1.563 17.635 19.000 0.330 0.000 0.822 117 A HN 0.607 nan 8.150 nan 0.000 0.444 118 F N 1.407 121.397 119.950 0.067 0.000 2.095 118 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 118 F C 1.862 177.654 175.800 -0.013 0.000 1.104 118 F CA 2.239 60.267 58.000 0.048 0.000 1.232 118 F CB -0.303 38.731 39.000 0.056 0.000 0.987 118 F HN 0.266 nan 8.300 nan 0.000 0.475 119 D N 0.533 120.906 120.400 -0.045 0.000 2.104 119 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 119 D C 2.595 178.744 176.300 -0.251 0.000 0.994 119 D CA 1.483 55.357 54.000 -0.210 0.000 0.830 119 D CB -0.701 39.967 40.800 -0.221 0.000 0.959 119 D HN 0.317 nan 8.370 nan 0.000 0.452 120 L N 0.132 121.209 121.223 -0.245 0.000 1.990 120 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 120 L C 2.526 179.404 176.870 0.013 0.000 1.072 120 L CA 0.828 55.623 54.840 -0.075 0.000 0.755 120 L CB -0.538 41.515 42.059 -0.009 0.000 0.889 120 L HN 0.116 nan 8.230 nan 0.000 0.432 121 L N 0.086 121.327 121.223 0.030 0.000 1.956 121 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 121 L C 2.446 179.178 176.870 -0.231 0.000 1.073 121 L CA 1.975 56.762 54.840 -0.088 0.000 0.762 121 L CB -0.601 41.451 42.059 -0.011 0.000 0.889 121 L HN 0.080 nan 8.230 nan 0.000 0.433 122 I N 0.231 120.594 120.570 -0.345 0.000 2.208 122 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 122 I C 2.347 178.315 176.117 -0.249 0.000 1.097 122 I CA 1.223 62.315 61.300 -0.347 0.000 1.363 122 I CB -1.962 35.737 38.000 -0.501 0.000 1.051 122 I HN 0.419 nan 8.210 nan 0.000 0.413 123 N N 0.834 119.402 118.700 -0.220 0.000 2.036 123 N HA -0.246 4.494 4.740 -0.000 0.000 0.195 123 N C 1.897 177.297 175.510 -0.183 0.000 1.037 123 N CA 1.373 54.322 53.050 -0.168 0.000 0.855 123 N CB -0.775 37.637 38.487 -0.125 0.000 1.033 123 N HN 0.379 nan 8.380 nan 0.000 0.423 124 F N 1.569 121.275 119.950 -0.407 0.000 2.095 124 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 124 F C 2.077 177.605 175.800 -0.452 0.000 1.104 124 F CA 1.150 58.806 58.000 -0.573 0.000 1.232 124 F CB -0.377 37.866 39.000 -1.262 0.000 0.987 124 F HN -0.037 nan 8.300 nan 0.000 0.475 125 L N 0.002 121.008 121.223 -0.362 0.000 2.131 125 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 125 L C 2.353 179.028 176.870 -0.324 0.000 1.092 125 L CA 1.517 56.150 54.840 -0.345 0.000 0.759 125 L CB -0.665 41.295 42.059 -0.166 0.000 0.903 125 L HN 0.269 nan 8.230 nan 0.000 0.435 126 E N -0.222 119.813 120.200 -0.275 0.000 2.060 126 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 126 E C 2.047 178.514 176.600 -0.222 0.000 0.974 126 E CA 0.655 56.929 56.400 -0.210 0.000 0.808 126 E CB 0.088 29.688 29.700 -0.166 0.000 0.768 126 E HN 0.504 nan 8.360 nan 0.000 0.453 127 E N 0.638 120.684 120.200 -0.256 0.000 2.077 127 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 127 E C 1.958 178.394 176.600 -0.275 0.000 0.989 127 E CA 0.673 56.935 56.400 -0.229 0.000 0.800 127 E CB 0.074 29.652 29.700 -0.204 0.000 0.746 127 E HN 0.017 nan 8.360 nan 0.000 0.452 128 R N 0.788 121.023 120.500 -0.441 0.000 2.313 128 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 128 R C 0.295 176.418 176.300 -0.295 0.000 0.958 128 R CA 0.031 55.872 56.100 -0.431 0.000 1.047 128 R CB -0.602 29.245 30.300 -0.754 0.000 0.955 128 R HN 0.283 nan 8.270 nan 0.000 0.481 129 N N 1.152 119.698 118.700 -0.255 0.000 2.696 129 N HA -0.184 4.556 4.740 -0.000 0.000 0.256 129 N C -1.039 174.388 175.510 -0.137 0.000 1.031 129 N CA 0.204 53.154 53.050 -0.167 0.000 0.730 129 N CB -0.770 37.644 38.487 -0.123 0.000 0.894 129 N HN 0.197 nan 8.380 nan 0.000 0.544 130 L N 2.074 123.205 121.223 -0.154 0.000 2.449 130 L HA 0.148 4.488 4.340 -0.000 0.000 0.255 130 L C 1.971 178.820 176.870 -0.036 0.000 1.167 130 L CA -0.298 54.494 54.840 -0.080 0.000 1.090 130 L CB 0.373 42.380 42.059 -0.087 0.000 1.385 130 L HN 0.256 nan 8.230 nan 0.000 0.411 131 T N -2.902 111.640 114.554 -0.019 0.000 2.962 131 T HA -0.255 4.095 4.350 -0.000 0.000 0.270 131 T C 1.607 176.313 174.700 0.011 0.000 1.088 131 T CA 0.921 63.010 62.100 -0.019 0.000 1.127 131 T CB -0.292 68.565 68.868 -0.018 0.000 0.883 131 T HN 0.515 nan 8.240 nan 0.000 0.493 132 Y N 1.922 122.198 120.300 -0.040 0.000 2.184 132 Y HA 0.127 4.677 4.550 -0.000 0.000 0.290 132 Y C 2.021 177.910 175.900 -0.018 0.000 1.129 132 Y CA 0.756 58.840 58.100 -0.026 0.000 1.144 132 Y CB -0.340 38.111 38.460 -0.014 0.000 0.995 132 Y HN 0.163 nan 8.280 nan 0.000 0.513 133 I N -0.269 120.303 120.570 0.004 0.000 2.286 133 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 133 I C 2.297 178.336 176.117 -0.130 0.000 1.115 133 I CA 1.130 62.396 61.300 -0.056 0.000 1.392 133 I CB -0.416 37.627 38.000 0.072 0.000 1.065 133 I HN 0.273 nan 8.210 nan 0.000 0.418 134 L N 1.066 122.221 121.223 -0.113 0.000 2.046 134 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 134 L C 2.709 179.485 176.870 -0.157 0.000 1.077 134 L CA 1.740 56.510 54.840 -0.118 0.000 0.747 134 L CB -0.507 41.491 42.059 -0.103 0.000 0.896 134 L HN 0.330 nan 8.230 nan 0.000 0.432 135 K N -0.202 120.073 120.400 -0.209 0.000 2.103 135 K HA -0.144 4.175 4.320 -0.000 0.000 0.204 135 K C 2.006 178.407 176.600 -0.332 0.000 1.052 135 K CA 1.110 57.252 56.287 -0.243 0.000 0.945 135 K CB -0.237 32.131 32.500 -0.220 0.000 0.722 135 K HN 0.048 nan 8.250 nan 0.000 0.443 136 I N 1.506 121.829 120.570 -0.411 0.000 2.163 136 I HA -0.242 3.928 4.170 -0.000 0.000 0.243 136 I C 2.415 178.388 176.117 -0.240 0.000 1.085 136 I CA 1.047 62.116 61.300 -0.384 0.000 1.347 136 I CB -1.011 36.749 38.000 -0.400 0.000 1.044 136 I HN 0.218 nan 8.210 nan 0.000 0.408 137 L N 1.198 122.328 121.223 -0.155 0.000 1.990 137 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 137 L C 2.277 179.100 176.870 -0.078 0.000 1.072 137 L CA 1.919 56.722 54.840 -0.061 0.000 0.755 137 L CB -0.868 41.174 42.059 -0.027 0.000 0.889 137 L HN 0.293 nan 8.230 nan 0.000 0.432 138 N N -1.193 117.433 118.700 -0.122 0.000 2.216 138 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 138 N C 1.774 177.180 175.510 -0.173 0.000 1.017 138 N CA 1.126 54.107 53.050 -0.115 0.000 0.861 138 N CB -0.031 38.389 38.487 -0.112 0.000 0.986 138 N HN 0.565 nan 8.380 nan 0.000 0.428 139 Q N -0.560 119.055 119.800 -0.308 0.000 2.089 139 Q HA 0.026 4.366 4.340 -0.000 0.000 0.195 139 Q C 0.703 176.453 176.000 -0.417 0.000 0.963 139 Q CA 0.841 56.356 55.803 -0.479 0.000 0.834 139 Q CB 0.208 28.430 28.738 -0.860 0.000 0.906 139 Q HN 0.469 nan 8.270 nan 0.000 0.452 140 H N -1.288 117.694 119.070 -0.147 0.000 2.893 140 H HA 0.339 4.895 4.556 -0.000 0.000 0.270 140 H C -0.310 174.978 175.328 -0.067 0.000 1.095 140 H CA 0.142 56.116 56.048 -0.124 0.000 1.186 140 H CB 0.829 30.439 29.762 -0.252 0.000 1.562 140 H HN 0.044 nan 8.280 nan 0.000 0.536 141 L N 1.416 122.650 121.223 0.020 0.000 2.356 141 L HA 0.329 4.669 4.340 -0.000 0.000 0.277 141 L C -0.540 176.306 176.870 -0.040 0.000 0.996 141 L CA -0.758 54.101 54.840 0.032 0.000 0.822 141 L CB 2.364 44.480 42.059 0.094 0.000 1.256 141 L HN -0.180 nan 8.230 nan 0.000 0.413 142 D N 4.371 124.684 120.400 -0.144 0.000 2.396 142 D HA 0.442 5.081 4.640 -0.000 0.000 0.225 142 D C -0.299 175.977 176.300 -0.040 0.000 1.121 142 D CA 0.053 53.967 54.000 -0.143 0.000 0.853 142 D CB 1.584 42.198 40.800 -0.309 0.000 1.043 142 D HN 0.278 nan 8.370 nan 0.000 0.500 143 I N 2.473 123.049 120.570 0.010 0.000 2.330 143 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 143 I C 0.647 176.742 176.117 -0.037 0.000 1.001 143 I CA -0.748 60.571 61.300 0.031 0.000 1.193 143 I CB 1.347 39.393 38.000 0.076 0.000 1.345 143 I HN -0.062 nan 8.210 nan 0.000 0.461 144 K N 6.815 127.217 120.400 0.004 0.000 2.285 144 K HA 0.374 4.694 4.320 -0.000 0.000 0.286 144 K C -1.020 175.554 176.600 -0.044 0.000 1.072 144 K CA -0.391 55.887 56.287 -0.014 0.000 0.913 144 K CB 0.966 33.491 32.500 0.041 0.000 1.067 144 K HN 0.402 nan 8.250 nan 0.000 0.479 145 V N 6.170 126.005 119.914 -0.133 0.000 2.364 145 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 145 V C -0.339 175.751 176.094 -0.006 0.000 1.036 145 V CA -0.891 61.327 62.300 -0.138 0.000 0.880 145 V CB 0.193 31.784 31.823 -0.386 0.000 0.991 145 V HN 0.636 nan 8.190 nan 0.000 0.460 146 Y N 6.237 126.525 120.300 -0.020 0.000 2.377 146 Y HA 0.497 5.047 4.550 -0.000 0.000 0.330 146 Y C 0.265 176.181 175.900 0.027 0.000 1.108 146 Y CA 0.048 58.154 58.100 0.010 0.000 1.308 146 Y CB 1.217 39.697 38.460 0.033 0.000 1.216 146 Y HN 0.577 nan 8.280 nan 0.000 0.518 147 V N 0.000 119.576 119.914 -0.563 0.000 2.409 147 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 147 V CA 0.000 62.105 62.300 -0.326 0.000 1.235 147 V CB 0.000 31.698 31.823 -0.208 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556