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 2qyb_1_A DATA FIRST_RESID 7 DATA SEQUENCE SEIXNRTLDL QIIXDDLLNL LLKEFKLDLA VIRLVDEKGV LRVRSYSGKG DATA SEQUENCE IAGIAGKDWE PEIETYIGEA FLSNRLQFVN DTQYXTKPLT RELXQKEGIK DATA SEQUENCE SFAHIPISRK GEPPFGILSV FSRTIVGLFN EPFLNLLESL AGQLAQAVKI DATA SEQUENCE V 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.599 174.600 -0.001 0.000 1.055 7 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 7 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 8 E N 1.745 121.944 120.200 -0.002 0.000 2.047 8 E HA 0.048 4.397 4.350 -0.003 0.000 0.191 8 E C 1.476 178.074 176.600 -0.003 0.000 0.987 8 E CA 1.048 57.447 56.400 -0.002 0.000 0.799 8 E CB -0.465 29.233 29.700 -0.002 0.000 0.752 8 E HN 0.720 nan 8.360 nan 0.000 0.449 12 R N 0.958 121.458 120.500 0.000 0.000 2.092 12 R HA 0.084 4.422 4.340 -0.003 0.000 0.231 12 R C 1.617 177.917 176.300 0.001 0.000 1.119 12 R CA 1.988 58.088 56.100 0.000 0.000 0.970 12 R CB -0.199 30.100 30.300 -0.002 0.000 0.864 12 R HN 0.124 nan 8.270 nan 0.000 0.440 13 T N 1.351 115.904 114.554 -0.000 0.000 2.777 13 T HA -0.067 4.281 4.350 -0.003 0.000 0.266 13 T C 1.794 176.497 174.700 0.006 0.000 1.040 13 T CA 0.948 63.049 62.100 0.002 0.000 1.141 13 T CB -0.089 68.779 68.868 -0.000 0.000 0.868 13 T HN 0.125 nan 8.240 nan 0.000 0.444 14 L N 0.849 122.074 121.223 0.004 0.000 2.141 14 L HA -0.093 4.246 4.340 -0.003 0.000 0.209 14 L C 2.375 179.248 176.870 0.005 0.000 1.094 14 L CA 0.979 55.822 54.840 0.004 0.000 0.763 14 L CB -0.494 41.567 42.059 0.003 0.000 0.908 14 L HN 0.149 nan 8.230 nan 0.000 0.437 15 D N -0.076 120.327 120.400 0.006 0.000 2.144 15 D HA -0.156 4.483 4.640 -0.003 0.000 0.200 15 D C 2.068 178.375 176.300 0.012 0.000 0.978 15 D CA 0.890 54.895 54.000 0.007 0.000 0.833 15 D CB -0.097 40.708 40.800 0.007 0.000 0.961 15 D HN 0.133 nan 8.370 nan 0.000 0.470 16 L N 1.137 122.368 121.223 0.013 0.000 2.012 16 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 16 L C 2.244 179.128 176.870 0.023 0.000 1.073 16 L CA 1.817 56.670 54.840 0.021 0.000 0.748 16 L CB -0.795 41.276 42.059 0.020 0.000 0.891 16 L HN -0.119 nan 8.230 nan 0.000 0.431 17 Q N -0.077 119.734 119.800 0.017 0.000 2.077 17 Q HA -0.231 4.108 4.340 -0.003 0.000 0.206 17 Q C 2.078 178.080 176.000 0.005 0.000 0.989 17 Q CA 2.677 58.488 55.803 0.012 0.000 0.853 17 Q CB -0.467 28.274 28.738 0.006 0.000 0.907 17 Q HN 0.698 nan 8.270 nan 0.000 0.418 18 I N -0.290 120.282 120.570 0.004 0.000 2.252 18 I HA -0.162 4.007 4.170 -0.003 0.000 0.245 18 I C 1.163 177.285 176.117 0.007 0.000 1.102 18 I CA 0.151 61.451 61.300 0.000 0.000 1.385 18 I CB -0.174 37.827 38.000 0.001 0.000 1.064 18 I HN 0.170 nan 8.210 nan 0.000 0.414 22 D N 0.938 121.341 120.400 0.005 0.000 2.117 22 D HA -0.003 4.635 4.640 -0.003 0.000 0.198 22 D C 2.279 178.597 176.300 0.030 0.000 0.982 22 D CA 0.691 54.700 54.000 0.014 0.000 0.828 22 D CB -0.009 40.800 40.800 0.014 0.000 0.967 22 D HN 0.230 nan 8.370 nan 0.000 0.464 23 L N 0.240 121.485 121.223 0.038 0.000 2.017 23 L HA -0.136 4.203 4.340 -0.003 0.000 0.208 23 L C 2.524 179.436 176.870 0.071 0.000 1.073 23 L CA 0.728 55.600 54.840 0.054 0.000 0.745 23 L CB -0.321 41.770 42.059 0.054 0.000 0.894 23 L HN 0.050 nan 8.230 nan 0.000 0.432 24 L N -0.532 120.731 121.223 0.067 0.000 2.046 24 L HA -0.215 4.124 4.340 -0.003 0.000 0.208 24 L C 2.386 179.310 176.870 0.090 0.000 1.077 24 L CA 1.025 55.919 54.840 0.089 0.000 0.747 24 L CB -0.811 41.300 42.059 0.086 0.000 0.896 24 L HN 0.361 nan 8.230 nan 0.000 0.432 25 N N 0.496 119.231 118.700 0.058 0.000 2.094 25 N HA -0.180 4.559 4.740 -0.003 0.000 0.191 25 N C 1.943 177.489 175.510 0.059 0.000 1.023 25 N CA 1.368 54.448 53.050 0.051 0.000 0.857 25 N CB -0.430 38.071 38.487 0.024 0.000 1.013 25 N HN 0.316 nan 8.380 nan 0.000 0.426 26 L N 0.509 121.767 121.223 0.060 0.000 2.056 26 L HA -0.039 4.299 4.340 -0.003 0.000 0.207 26 L C 2.411 179.337 176.870 0.093 0.000 1.078 26 L CA 0.496 55.369 54.840 0.056 0.000 0.749 26 L CB -0.385 41.704 42.059 0.050 0.000 0.901 26 L HN 0.172 nan 8.230 nan 0.000 0.433 27 L N -0.365 120.951 121.223 0.154 0.000 2.012 27 L HA -0.273 4.065 4.340 -0.003 0.000 0.210 27 L C 2.516 179.556 176.870 0.283 0.000 1.073 27 L CA 1.568 56.577 54.840 0.282 0.000 0.748 27 L CB -0.047 42.158 42.059 0.243 0.000 0.891 27 L HN 0.258 nan 8.230 nan 0.000 0.431 28 L N -0.340 120.993 121.223 0.184 0.000 2.109 28 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 28 L C 2.551 179.479 176.870 0.095 0.000 1.086 28 L CA 1.433 56.368 54.840 0.159 0.000 0.760 28 L CB -0.765 41.374 42.059 0.135 0.000 0.910 28 L HN 0.105 nan 8.230 nan 0.000 0.437 29 K N -0.331 120.101 120.400 0.054 0.000 2.032 29 K HA -0.249 4.069 4.320 -0.003 0.000 0.209 29 K C 2.049 178.606 176.600 -0.073 0.000 1.048 29 K CA 1.778 58.063 56.287 -0.004 0.000 0.927 29 K CB -0.035 32.457 32.500 -0.013 0.000 0.712 29 K HN 0.415 nan 8.250 nan 0.000 0.441 30 E N -1.075 119.043 120.200 -0.137 0.000 2.230 30 E HA -0.022 4.326 4.350 -0.003 0.000 0.192 30 E C -0.342 175.865 176.600 -0.655 0.000 0.987 30 E CA 0.313 56.444 56.400 -0.448 0.000 0.841 30 E CB 0.352 29.672 29.700 -0.633 0.000 0.783 30 E HN -0.019 nan 8.360 nan 0.000 0.481 31 F N -0.213 119.733 119.950 -0.008 0.000 2.611 31 F HA 0.374 4.900 4.527 -0.001 0.000 0.324 31 F C 0.253 176.007 175.800 -0.076 0.000 1.061 31 F CA -1.067 56.882 58.000 -0.086 0.000 0.954 31 F CB 1.398 40.344 39.000 -0.089 0.000 1.301 31 F HN -0.392 nan 8.300 nan 0.000 0.482 32 K N 1.962 122.403 120.400 0.069 0.000 3.322 32 K HA 0.238 4.556 4.320 -0.003 0.000 0.291 32 K C -0.742 175.878 176.600 0.033 0.000 1.131 32 K CA 0.147 56.439 56.287 0.008 0.000 1.185 32 K CB -0.523 31.942 32.500 -0.058 0.000 1.338 32 K HN 0.374 nan 8.250 nan 0.000 0.380 33 L N 0.260 121.554 121.223 0.118 0.000 2.343 33 L HA 0.186 4.525 4.340 -0.003 0.000 0.275 33 L C 0.839 177.805 176.870 0.160 0.000 1.056 33 L CA -0.343 54.597 54.840 0.167 0.000 0.804 33 L CB 1.335 43.539 42.059 0.241 0.000 1.203 33 L HN 0.233 nan 8.230 nan 0.000 0.440 34 D N 1.537 122.045 120.400 0.181 0.000 2.479 34 D HA 0.218 4.857 4.640 -0.003 0.000 0.221 34 D C -0.483 175.921 176.300 0.174 0.000 1.104 34 D CA 0.384 54.474 54.000 0.150 0.000 0.849 34 D CB 1.682 42.555 40.800 0.122 0.000 1.072 34 D HN 0.102 nan 8.370 nan 0.000 0.502 35 L N 0.439 121.813 121.223 0.252 0.000 2.505 35 L HA 0.636 4.974 4.340 -0.003 0.000 0.259 35 L C -2.133 174.972 176.870 0.390 0.000 0.952 35 L CA -0.649 54.355 54.840 0.273 0.000 0.840 35 L CB 2.187 44.346 42.059 0.168 0.000 1.358 35 L HN -0.131 nan 8.230 nan 0.000 0.409 36 A N 3.544 126.566 122.820 0.337 0.000 2.455 36 A HA 0.873 5.192 4.320 -0.003 0.000 0.300 36 A C -1.873 175.899 177.584 0.314 0.000 1.040 36 A CA -0.517 51.705 52.037 0.308 0.000 0.697 36 A CB 1.921 21.052 19.000 0.218 0.000 1.265 36 A HN 0.641 nan 8.150 nan 0.000 0.407 37 V N 2.704 122.802 119.914 0.306 0.000 2.709 37 V HA 0.489 4.608 4.120 -0.003 0.000 0.308 37 V C -0.616 175.611 176.094 0.221 0.000 1.062 37 V CA -0.289 62.186 62.300 0.292 0.000 0.901 37 V CB 1.814 33.822 31.823 0.309 0.000 1.003 37 V HN 0.782 nan 8.190 nan 0.000 0.425 38 I N 4.396 125.082 120.570 0.194 0.000 2.354 38 I HA 0.551 4.719 4.170 -0.003 0.000 0.292 38 I C 0.181 176.393 176.117 0.158 0.000 0.989 38 I CA -0.348 61.046 61.300 0.156 0.000 1.188 38 I CB 1.306 39.384 38.000 0.131 0.000 1.342 38 I HN 0.498 nan 8.210 nan 0.000 0.457 39 R N 6.598 127.184 120.500 0.143 0.000 2.589 39 R HA 0.782 5.121 4.340 -0.003 0.000 0.293 39 R C -1.280 175.089 176.300 0.115 0.000 0.963 39 R CA -0.873 55.300 56.100 0.121 0.000 0.905 39 R CB 2.084 32.448 30.300 0.107 0.000 1.144 39 R HN 0.485 nan 8.270 nan 0.000 0.459 40 L N 1.856 123.144 121.223 0.108 0.000 2.381 40 L HA 0.485 4.823 4.340 -0.003 0.000 0.268 40 L C -0.275 176.643 176.870 0.080 0.000 0.997 40 L CA -1.393 53.533 54.840 0.143 0.000 0.818 40 L CB 2.250 44.406 42.059 0.163 0.000 1.310 40 L HN 0.277 nan 8.230 nan 0.000 0.416 41 V N 1.362 121.337 119.914 0.102 0.000 2.655 41 V HA 0.018 4.136 4.120 -0.003 0.000 0.300 41 V C 0.004 176.131 176.094 0.055 0.000 1.044 41 V CA -0.339 61.991 62.300 0.049 0.000 1.095 41 V CB 0.825 32.719 31.823 0.117 0.000 0.952 41 V HN 0.837 nan 8.190 nan 0.000 0.485 42 D N 2.965 123.381 120.400 0.026 0.000 2.466 42 D HA 0.185 4.824 4.640 -0.003 0.000 0.262 42 D C 0.884 177.200 176.300 0.026 0.000 1.177 42 D CA -0.708 53.305 54.000 0.022 0.000 1.035 42 D CB 0.634 41.439 40.800 0.009 0.000 1.105 42 D HN 0.468 nan 8.370 nan 0.000 0.551 43 E N -0.021 120.190 120.200 0.018 0.000 2.114 43 E HA -0.240 4.108 4.350 -0.003 0.000 0.199 43 E C 1.218 177.832 176.600 0.023 0.000 1.008 43 E CA 1.676 58.087 56.400 0.019 0.000 0.810 43 E CB -0.431 29.275 29.700 0.011 0.000 0.739 43 E HN 0.389 nan 8.360 nan 0.000 0.456 44 K N -0.651 119.759 120.400 0.017 0.000 2.505 44 K HA 0.228 4.546 4.320 -0.003 0.000 0.192 44 K C 1.026 177.640 176.600 0.024 0.000 1.025 44 K CA 0.610 56.906 56.287 0.016 0.000 1.086 44 K CB 0.261 32.764 32.500 0.005 0.000 0.840 44 K HN 0.312 nan 8.250 nan 0.000 0.514 45 G N 0.000 108.821 108.800 0.033 0.000 2.179 45 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.260 45 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.260 45 G C 0.125 175.022 174.900 -0.006 0.000 0.977 45 G CA 0.156 45.282 45.100 0.044 0.000 0.641 45 G HN 0.136 nan 8.290 nan 0.000 0.533 46 V N 1.598 121.502 119.914 -0.018 0.000 2.614 46 V HA 0.366 4.485 4.120 -0.003 0.000 0.291 46 V C 1.307 177.361 176.094 -0.065 0.000 1.049 46 V CA -0.310 61.965 62.300 -0.042 0.000 1.038 46 V CB 1.596 33.397 31.823 -0.036 0.000 0.980 46 V HN 0.297 nan 8.190 nan 0.000 0.481 47 L N 6.660 127.827 121.223 -0.093 0.000 2.454 47 L HA 0.288 4.627 4.340 -0.003 0.000 0.284 47 L C 0.545 177.420 176.870 0.009 0.000 1.139 47 L CA -0.052 54.739 54.840 -0.081 0.000 0.911 47 L CB -0.134 41.851 42.059 -0.124 0.000 1.262 47 L HN 0.557 nan 8.230 nan 0.000 0.453 48 R N 2.573 123.081 120.500 0.014 0.000 2.297 48 R HA 0.302 4.640 4.340 -0.003 0.000 0.308 48 R C -0.521 175.819 176.300 0.067 0.000 1.029 48 R CA -0.782 55.335 56.100 0.028 0.000 0.929 48 R CB 1.643 31.955 30.300 0.020 0.000 1.046 48 R HN 0.213 nan 8.270 nan 0.000 0.461 49 V N 5.694 125.655 119.914 0.078 0.000 2.458 49 V HA -0.027 4.092 4.120 -0.003 0.000 0.287 49 V C 1.389 177.555 176.094 0.120 0.000 1.009 49 V CA 0.609 62.980 62.300 0.118 0.000 1.091 49 V CB 0.182 32.075 31.823 0.117 0.000 0.960 49 V HN 0.568 nan 8.190 nan 0.000 0.476 50 R N 2.253 122.833 120.500 0.132 0.000 2.394 50 R HA 0.336 4.675 4.340 -0.003 0.000 0.220 50 R C 0.463 176.829 176.300 0.109 0.000 0.887 50 R CA 0.200 56.366 56.100 0.109 0.000 1.034 50 R CB 0.893 31.248 30.300 0.091 0.000 1.179 50 R HN 0.642 nan 8.270 nan 0.000 0.561 51 S N -0.254 115.534 115.700 0.146 0.000 2.543 51 S HA 0.610 5.078 4.470 -0.003 0.000 0.274 51 S C -1.974 172.739 174.600 0.189 0.000 1.149 51 S CA -0.707 57.545 58.200 0.087 0.000 0.866 51 S CB 1.045 64.277 63.200 0.054 0.000 1.111 51 S HN 0.210 nan 8.310 nan 0.000 0.457 52 Y N -0.211 120.134 120.300 0.076 0.000 2.620 52 Y HA 0.800 5.348 4.550 -0.003 0.000 0.331 52 Y C -0.982 174.965 175.900 0.078 0.000 1.173 52 Y CA -0.725 57.427 58.100 0.087 0.000 1.076 52 Y CB 0.835 39.344 38.460 0.082 0.000 1.336 52 Y HN 0.632 nan 8.280 nan 0.000 0.459 53 S N 1.575 117.434 115.700 0.265 0.000 2.569 53 S HA 0.867 5.335 4.470 -0.003 0.000 0.280 53 S C -0.203 174.553 174.600 0.260 0.000 1.111 53 S CA 0.226 58.529 58.200 0.172 0.000 0.887 53 S CB 1.247 64.502 63.200 0.093 0.000 1.095 53 S HN 2.396 nan 8.310 nan 0.000 0.476 54 G N 2.942 111.865 108.800 0.204 0.000 2.728 54 G HA2 -0.062 3.897 3.960 -0.003 0.000 0.294 54 G HA3 -0.062 3.897 3.960 -0.003 0.000 0.294 54 G C -1.174 173.828 174.900 0.170 0.000 1.342 54 G CA -0.135 45.067 45.100 0.169 0.000 0.866 54 G HN 0.980 nan 8.290 nan 0.000 0.534 55 K N -0.414 120.044 120.400 0.096 0.000 2.156 55 K HA 0.788 5.107 4.320 -0.003 0.000 0.250 55 K C 0.900 177.492 176.600 -0.014 0.000 0.955 55 K CA -0.442 55.872 56.287 0.045 0.000 0.855 55 K CB 2.130 34.651 32.500 0.036 0.000 1.101 55 K HN 2.406 nan 8.250 nan 0.000 0.434 56 G N 0.911 109.670 108.800 -0.069 0.000 2.260 56 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.179 56 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.179 56 G C 0.475 175.263 174.900 -0.186 0.000 1.002 56 G CA -0.005 45.020 45.100 -0.124 0.000 0.677 56 G HN 0.569 nan 8.290 nan 0.000 0.486 57 I N 2.033 122.450 120.570 -0.255 0.000 2.567 57 I HA 0.219 4.388 4.170 -0.003 0.000 0.257 57 I C 2.636 178.607 176.117 -0.244 0.000 1.184 57 I CA 2.152 63.235 61.300 -0.362 0.000 1.451 57 I CB -0.033 37.463 38.000 -0.841 0.000 1.089 57 I HN 0.450 nan 8.210 nan 0.000 0.441 58 A N -0.665 122.047 122.820 -0.180 0.000 2.238 58 A HA 0.479 4.798 4.320 -0.003 0.000 0.208 58 A C 1.510 179.039 177.584 -0.093 0.000 1.177 58 A CA 0.724 52.690 52.037 -0.119 0.000 0.804 58 A CB -0.915 18.034 19.000 -0.086 0.000 0.823 58 A HN 0.432 nan 8.150 nan 0.000 0.482 59 G N -0.996 107.742 108.800 -0.103 0.000 3.175 59 G HA2 0.399 4.357 3.960 -0.003 0.000 0.153 59 G HA3 0.399 4.357 3.960 -0.003 0.000 0.153 59 G C 0.785 175.640 174.900 -0.074 0.000 1.216 59 G CA 0.111 45.163 45.100 -0.081 0.000 0.943 59 G HN 0.038 nan 8.290 nan 0.000 0.611 60 I N 0.911 121.435 120.570 -0.077 0.000 2.286 60 I HA -0.010 4.159 4.170 -0.003 0.000 0.248 60 I C 2.617 178.711 176.117 -0.037 0.000 1.115 60 I CA 1.835 63.112 61.300 -0.038 0.000 1.392 60 I CB 0.044 38.010 38.000 -0.058 0.000 1.065 60 I HN 0.322 nan 8.210 nan 0.000 0.418 61 A N -0.668 122.036 122.820 -0.193 0.000 2.302 61 A HA 0.413 4.732 4.320 -0.003 0.000 0.219 61 A C 1.886 179.426 177.584 -0.074 0.000 1.243 61 A CA 0.609 52.475 52.037 -0.286 0.000 0.856 61 A CB -0.952 17.463 19.000 -0.976 0.000 0.893 61 A HN 0.449 nan 8.150 nan 0.000 0.491 62 G N -0.690 108.103 108.800 -0.012 0.000 3.192 62 G HA2 0.262 4.221 3.960 -0.003 0.000 0.239 62 G HA3 0.262 4.221 3.960 -0.003 0.000 0.239 62 G C 0.515 175.428 174.900 0.022 0.000 1.084 62 G CA -0.236 44.850 45.100 -0.025 0.000 0.784 62 G HN 0.425 nan 8.290 nan 0.000 0.540 63 K N 0.590 121.050 120.400 0.101 0.000 2.148 63 K HA 0.407 4.725 4.320 -0.003 0.000 0.239 63 K C -0.893 175.610 176.600 -0.161 0.000 1.018 63 K CA -0.801 55.419 56.287 -0.111 0.000 0.923 63 K CB 0.839 33.133 32.500 -0.343 0.000 1.117 63 K HN -0.115 nan 8.250 nan 0.000 0.477 64 D N 0.188 120.400 120.400 -0.314 0.000 2.302 64 D HA 0.161 4.800 4.640 -0.003 0.000 0.248 64 D C -0.990 174.966 176.300 -0.574 0.000 1.094 64 D CA 0.125 53.973 54.000 -0.254 0.000 0.897 64 D CB 0.493 41.190 40.800 -0.171 0.000 1.200 64 D HN 0.229 nan 8.370 nan 0.000 0.429 65 W N 0.878 122.140 121.300 -0.063 0.000 2.619 65 W HA 0.244 4.903 4.660 -0.003 0.000 0.327 65 W C 0.109 176.570 176.519 -0.097 0.000 1.027 65 W CA -0.791 56.508 57.345 -0.076 0.000 1.233 65 W CB 0.930 30.340 29.460 -0.084 0.000 1.370 65 W HN 0.098 nan 8.180 nan 0.000 0.453 66 E N 5.104 125.365 120.200 0.101 0.000 2.328 66 E HA 0.045 4.394 4.350 -0.003 0.000 0.265 66 E C -1.846 174.829 176.600 0.125 0.000 1.057 66 E CA -1.432 55.011 56.400 0.073 0.000 0.916 66 E CB 0.235 29.962 29.700 0.045 0.000 0.993 66 E HN -0.016 nan 8.360 nan 0.000 0.446 67 P HA 0.053 nan 4.420 nan 0.000 0.268 67 P C -0.633 176.725 177.300 0.097 0.000 1.204 67 P CA 0.365 63.505 63.100 0.066 0.000 0.768 67 P CB 0.869 32.607 31.700 0.063 0.000 0.842 68 E N 1.267 121.511 120.200 0.073 0.000 2.352 68 E HA 0.202 4.551 4.350 -0.003 0.000 0.280 68 E C 0.428 177.032 176.600 0.007 0.000 0.930 68 E CA -0.678 55.751 56.400 0.048 0.000 0.765 68 E CB 2.309 32.041 29.700 0.054 0.000 1.219 68 E HN 0.279 nan 8.360 nan 0.000 0.434 69 I N 1.959 122.530 120.570 0.002 0.000 2.614 69 I HA -0.183 3.986 4.170 -0.003 0.000 0.258 69 I C 1.171 177.246 176.117 -0.070 0.000 1.189 69 I CA 1.409 62.694 61.300 -0.026 0.000 1.462 69 I CB 0.314 38.305 38.000 -0.016 0.000 1.092 69 I HN 0.533 nan 8.210 nan 0.000 0.442 70 E N 0.547 120.707 120.200 -0.066 0.000 2.478 70 E HA -0.055 4.294 4.350 -0.003 0.000 0.198 70 E C 0.653 177.151 176.600 -0.171 0.000 1.046 70 E CA 0.817 57.156 56.400 -0.100 0.000 0.870 70 E CB -0.178 29.489 29.700 -0.055 0.000 0.818 70 E HN 0.577 nan 8.360 nan 0.000 0.527 71 T N -3.339 111.105 114.554 -0.184 0.000 2.918 71 T HA 0.262 4.611 4.350 -0.003 0.000 0.286 71 T C 0.524 175.071 174.700 -0.255 0.000 1.026 71 T CA -0.778 61.158 62.100 -0.273 0.000 1.031 71 T CB 0.777 69.434 68.868 -0.350 0.000 1.046 71 T HN -0.098 nan 8.240 nan 0.000 0.479 72 Y N 0.737 120.944 120.300 -0.154 0.000 2.181 72 Y HA 0.039 4.587 4.550 -0.002 0.000 0.288 72 Y C 2.345 178.111 175.900 -0.222 0.000 1.146 72 Y CA 0.972 59.025 58.100 -0.079 0.000 1.164 72 Y CB -0.423 38.127 38.460 0.150 0.000 0.982 72 Y HN 0.669 nan 8.280 nan 0.000 0.515 73 I N -0.434 119.911 120.570 -0.375 0.000 2.315 73 I HA -0.180 3.988 4.170 -0.003 0.000 0.248 73 I C 2.447 178.448 176.117 -0.193 0.000 1.117 73 I CA 1.588 62.556 61.300 -0.554 0.000 1.404 73 I CB -0.475 37.029 38.000 -0.827 0.000 1.071 73 I HN 0.267 nan 8.210 nan 0.000 0.419 74 G N -0.074 108.632 108.800 -0.157 0.000 2.408 74 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.217 74 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.217 74 G C 1.475 176.408 174.900 0.054 0.000 1.150 74 G CA 0.958 46.055 45.100 -0.006 0.000 0.776 74 G HN 0.415 nan 8.290 nan 0.000 0.542 75 E N 1.130 121.329 120.200 -0.001 0.000 2.107 75 E HA 0.112 4.461 4.350 -0.003 0.000 0.191 75 E C 2.615 179.238 176.600 0.039 0.000 0.982 75 E CA 1.324 57.731 56.400 0.012 0.000 0.809 75 E CB -0.543 29.149 29.700 -0.013 0.000 0.756 75 E HN 0.250 nan 8.360 nan 0.000 0.459 76 A N -0.076 122.779 122.820 0.058 0.000 1.902 76 A HA -0.108 4.210 4.320 -0.003 0.000 0.217 76 A C 2.195 179.830 177.584 0.085 0.000 1.181 76 A CA 1.394 53.475 52.037 0.073 0.000 0.623 76 A CB -0.944 18.117 19.000 0.103 0.000 0.818 76 A HN 0.438 nan 8.150 nan 0.000 0.443 77 F N 0.226 120.159 119.950 -0.027 0.000 2.113 77 F HA -0.041 4.485 4.527 -0.003 0.000 0.297 77 F C 1.900 177.693 175.800 -0.011 0.000 1.103 77 F CA 1.591 59.580 58.000 -0.018 0.000 1.248 77 F CB -0.240 38.756 39.000 -0.008 0.000 0.999 77 F HN 0.117 nan 8.300 nan 0.000 0.475 78 L N -0.383 120.872 121.223 0.052 0.000 2.156 78 L HA -0.124 4.214 4.340 -0.003 0.000 0.208 78 L C 2.443 179.257 176.870 -0.093 0.000 1.095 78 L CA 1.337 56.155 54.840 -0.037 0.000 0.770 78 L CB -0.554 41.547 42.059 0.070 0.000 0.914 78 L HN 0.323 nan 8.230 nan 0.000 0.439 79 S N -1.497 114.166 115.700 -0.062 0.000 2.548 79 S HA -0.031 4.438 4.470 -0.003 0.000 0.215 79 S C 0.981 175.531 174.600 -0.083 0.000 0.976 79 S CA 0.152 58.316 58.200 -0.061 0.000 0.908 79 S CB -0.216 62.966 63.200 -0.031 0.000 0.781 79 S HN 0.509 nan 8.310 nan 0.000 0.519 80 N N 1.252 119.878 118.700 -0.122 0.000 2.725 80 N HA -0.186 4.553 4.740 -0.003 0.000 0.251 80 N C -0.630 174.841 175.510 -0.065 0.000 1.031 80 N CA 0.681 53.657 53.050 -0.123 0.000 0.720 80 N CB -1.395 37.005 38.487 -0.145 0.000 0.930 80 N HN 0.722 nan 8.380 nan 0.000 0.543 81 R N -0.377 120.103 120.500 -0.033 0.000 2.604 81 R HA 0.415 4.753 4.340 -0.003 0.000 0.270 81 R C -0.443 175.867 176.300 0.016 0.000 1.052 81 R CA -0.973 55.120 56.100 -0.011 0.000 0.902 81 R CB 0.878 31.173 30.300 -0.009 0.000 1.233 81 R HN 0.183 nan 8.270 nan 0.000 0.455 82 L N 0.195 121.434 121.223 0.026 0.000 2.467 82 L HA 0.335 4.674 4.340 -0.003 0.000 0.270 82 L C -0.499 176.422 176.870 0.085 0.000 1.205 82 L CA 0.237 55.108 54.840 0.052 0.000 0.828 82 L CB 0.400 42.479 42.059 0.033 0.000 1.101 82 L HN 0.327 nan 8.230 nan 0.000 0.479 83 Q N 2.857 122.714 119.800 0.095 0.000 2.347 83 Q HA 0.643 4.981 4.340 -0.003 0.000 0.271 83 Q C -1.130 174.850 176.000 -0.034 0.000 1.064 83 Q CA -0.194 55.633 55.803 0.040 0.000 0.800 83 Q CB 2.499 31.326 28.738 0.149 0.000 1.304 83 Q HN 0.778 nan 8.270 nan 0.000 0.438 84 F N -1.622 118.131 119.950 -0.328 0.000 2.645 84 F HA 0.819 5.345 4.527 -0.002 0.000 0.310 84 F C -1.255 174.128 175.800 -0.694 0.000 1.102 84 F CA -1.222 56.383 58.000 -0.659 0.000 0.952 84 F CB 1.165 39.745 39.000 -0.700 0.000 1.326 84 F HN 0.090 nan 8.300 nan 0.000 0.456 85 V N 2.328 121.710 119.914 -0.888 0.000 2.443 85 V HA 0.274 4.393 4.120 -0.003 0.000 0.293 85 V C -0.088 175.859 176.094 -0.244 0.000 1.021 85 V CA -0.504 61.384 62.300 -0.687 0.000 0.848 85 V CB 1.216 32.431 31.823 -1.013 0.000 0.998 85 V HN 0.977 nan 8.190 nan 0.000 0.424 86 N N 2.186 120.914 118.700 0.047 0.000 2.354 86 N HA -0.015 4.724 4.740 -0.003 0.000 0.179 86 N C 0.052 175.625 175.510 0.105 0.000 1.021 86 N CA 0.637 53.802 53.050 0.192 0.000 0.887 86 N CB 0.383 39.018 38.487 0.248 0.000 0.974 86 N HN 0.663 nan 8.380 nan 0.000 0.437 87 D N -1.134 119.297 120.400 0.053 0.000 2.479 87 D HA 0.053 4.691 4.640 -0.003 0.000 0.246 87 D C 0.565 176.834 176.300 -0.051 0.000 1.336 87 D CA -0.197 53.803 54.000 -0.000 0.000 0.967 87 D CB 1.088 41.884 40.800 -0.007 0.000 1.275 87 D HN 0.100 nan 8.370 nan 0.000 0.577 88 T N 0.740 115.282 114.554 -0.019 0.000 2.946 88 T HA -0.275 4.073 4.350 -0.003 0.000 0.271 88 T C 1.591 176.258 174.700 -0.054 0.000 1.104 88 T CA 1.470 63.584 62.100 0.025 0.000 1.114 88 T CB -0.172 68.764 68.868 0.113 0.000 0.867 88 T HN 0.575 nan 8.240 nan 0.000 0.513 89 Q N -0.332 119.327 119.800 -0.235 0.000 2.364 89 Q HA -0.038 4.300 4.340 -0.003 0.000 0.209 89 Q C -0.023 175.819 176.000 -0.263 0.000 0.977 89 Q CA 0.581 56.179 55.803 -0.341 0.000 0.885 89 Q CB -0.353 28.058 28.738 -0.546 0.000 0.941 89 Q HN 0.615 nan 8.270 nan 0.000 0.464 93 K N 3.067 123.535 120.400 0.113 0.000 2.266 93 K HA 0.413 4.731 4.320 -0.003 0.000 0.274 93 K C -1.944 174.708 176.600 0.086 0.000 1.090 93 K CA -2.291 54.043 56.287 0.079 0.000 0.925 93 K CB 1.662 34.210 32.500 0.080 0.000 1.225 93 K HN 0.062 nan 8.250 nan 0.000 0.458 94 P HA -0.151 nan 4.420 nan 0.000 0.218 94 P C 1.093 178.426 177.300 0.055 0.000 1.152 94 P CA 0.553 63.688 63.100 0.059 0.000 0.826 94 P CB 0.284 32.011 31.700 0.045 0.000 0.790 95 L N -0.136 121.115 121.223 0.047 0.000 2.044 95 L HA -0.060 4.279 4.340 -0.003 0.000 0.205 95 L C 2.163 179.065 176.870 0.053 0.000 1.075 95 L CA 2.244 57.110 54.840 0.043 0.000 0.747 95 L CB -1.661 40.419 42.059 0.036 0.000 0.903 95 L HN -0.100 nan 8.230 nan 0.000 0.435 96 T N -0.038 114.555 114.554 0.065 0.000 2.652 96 T HA -0.273 4.075 4.350 -0.003 0.000 0.267 96 T C 1.941 176.700 174.700 0.097 0.000 1.039 96 T CA 1.829 63.978 62.100 0.082 0.000 1.153 96 T CB -0.391 68.541 68.868 0.108 0.000 0.863 96 T HN 0.376 nan 8.240 nan 0.000 0.428 97 R N 1.046 121.617 120.500 0.118 0.000 2.112 97 R HA -0.229 4.110 4.340 -0.003 0.000 0.242 97 R C 2.404 178.748 176.300 0.074 0.000 1.137 97 R CA 2.206 58.374 56.100 0.113 0.000 0.944 97 R CB -0.335 30.029 30.300 0.106 0.000 0.857 97 R HN 0.308 nan 8.270 nan 0.000 0.435 98 E N 0.348 120.583 120.200 0.058 0.000 2.085 98 E HA -0.120 4.228 4.350 -0.003 0.000 0.194 98 E C 0.320 176.941 176.600 0.035 0.000 0.994 98 E CA 0.830 57.255 56.400 0.041 0.000 0.801 98 E CB -0.222 29.499 29.700 0.035 0.000 0.743 98 E HN 0.146 nan 8.360 nan 0.000 0.453 102 K N 2.200 122.609 120.400 0.016 0.000 2.147 102 K HA -0.081 4.237 4.320 -0.003 0.000 0.205 102 K C 1.451 178.052 176.600 0.001 0.000 1.049 102 K CA 1.600 57.892 56.287 0.008 0.000 0.936 102 K CB 0.168 32.673 32.500 0.007 0.000 0.722 102 K HN 0.151 nan 8.250 nan 0.000 0.446 103 E N -0.963 119.235 120.200 -0.003 0.000 2.482 103 E HA 0.031 4.380 4.350 -0.003 0.000 0.196 103 E C 0.785 177.385 176.600 -0.001 0.000 1.047 103 E CA 0.776 57.167 56.400 -0.015 0.000 0.869 103 E CB 0.194 29.868 29.700 -0.044 0.000 0.836 103 E HN 0.561 nan 8.360 nan 0.000 0.520 104 G N 1.859 110.669 108.800 0.015 0.000 2.157 104 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.239 104 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.239 104 G C 0.330 175.262 174.900 0.052 0.000 0.982 104 G CA -0.016 45.101 45.100 0.027 0.000 0.650 104 G HN 0.235 nan 8.290 nan 0.000 0.527 105 I N 0.908 121.520 120.570 0.071 0.000 2.587 105 I HA 0.146 4.314 4.170 -0.003 0.000 0.284 105 I C 1.586 177.793 176.117 0.150 0.000 1.134 105 I CA 0.297 61.681 61.300 0.140 0.000 1.410 105 I CB 0.892 39.001 38.000 0.181 0.000 1.392 105 I HN 0.060 nan 8.210 nan 0.000 0.545 106 K N 3.001 123.492 120.400 0.151 0.000 2.284 106 K HA 0.156 4.474 4.320 -0.003 0.000 0.198 106 K C 0.473 177.159 176.600 0.144 0.000 1.048 106 K CA 0.398 56.751 56.287 0.110 0.000 0.987 106 K CB 0.447 32.987 32.500 0.068 0.000 0.800 106 K HN 0.574 nan 8.250 nan 0.000 0.486 107 S N -0.003 115.842 115.700 0.241 0.000 2.548 107 S HA 0.525 4.993 4.470 -0.003 0.000 0.278 107 S C -1.805 173.052 174.600 0.429 0.000 1.150 107 S CA -0.968 57.397 58.200 0.276 0.000 0.907 107 S CB 0.664 64.009 63.200 0.242 0.000 1.108 107 S HN 0.209 nan 8.310 nan 0.000 0.459 108 F N 1.459 121.475 119.950 0.109 0.000 2.741 108 F HA 0.976 5.501 4.527 -0.003 0.000 0.313 108 F C -1.026 174.223 175.800 -0.919 0.000 1.153 108 F CA -0.703 57.099 58.000 -0.330 0.000 0.931 108 F CB 0.963 39.679 39.000 -0.472 0.000 1.335 108 F HN 0.809 nan 8.300 nan 0.000 0.460 109 A N 0.652 122.928 122.820 -0.907 0.000 2.547 109 A HA 0.744 5.063 4.320 -0.003 0.000 0.297 109 A C -2.271 174.878 177.584 -0.725 0.000 1.056 109 A CA -0.676 50.806 52.037 -0.924 0.000 0.688 109 A CB 1.058 19.270 19.000 -1.313 0.000 1.282 109 A HN 0.992 nan 8.150 nan 0.000 0.400 110 H N 0.316 119.278 119.070 -0.179 0.000 2.547 110 H HA 0.651 5.205 4.556 -0.002 0.000 0.342 110 H C -1.101 174.184 175.328 -0.072 0.000 1.048 110 H CA -0.220 55.772 56.048 -0.093 0.000 1.204 110 H CB 1.586 31.342 29.762 -0.010 0.000 1.493 110 H HN 0.509 nan 8.280 nan 0.000 0.511 111 I N 5.112 125.704 120.570 0.037 0.000 2.447 111 I HA 0.286 4.454 4.170 -0.003 0.000 0.287 111 I C -2.473 173.651 176.117 0.012 0.000 1.023 111 I CA -2.213 59.079 61.300 -0.012 0.000 1.083 111 I CB 1.856 39.810 38.000 -0.077 0.000 1.245 111 I HN 0.407 nan 8.210 nan 0.000 0.434 112 P HA 0.224 nan 4.420 nan 0.000 0.269 112 P C -0.634 176.619 177.300 -0.078 0.000 1.209 112 P CA 0.026 63.120 63.100 -0.009 0.000 0.776 112 P CB 0.551 32.223 31.700 -0.047 0.000 0.876 113 I N 2.362 122.854 120.570 -0.129 0.000 2.359 113 I HA 0.297 4.465 4.170 -0.003 0.000 0.284 113 I C -0.024 175.738 176.117 -0.591 0.000 1.018 113 I CA 0.023 61.155 61.300 -0.281 0.000 1.173 113 I CB 0.698 38.560 38.000 -0.229 0.000 1.326 113 I HN 0.361 nan 8.210 nan 0.000 0.462 114 S N 4.710 120.146 115.700 -0.440 0.000 2.537 114 S HA 0.634 5.103 4.470 -0.003 0.000 0.270 114 S C -0.721 173.777 174.600 -0.171 0.000 1.142 114 S CA -1.123 56.839 58.200 -0.397 0.000 0.870 114 S CB 2.128 65.195 63.200 -0.220 0.000 1.112 114 S HN 0.506 nan 8.310 nan 0.000 0.466 115 R N 1.453 121.935 120.500 -0.030 0.000 2.594 115 R HA 0.290 4.629 4.340 -0.003 0.000 0.272 115 R C 0.052 176.354 176.300 0.004 0.000 1.074 115 R CA -0.273 55.852 56.100 0.041 0.000 1.105 115 R CB 0.331 30.705 30.300 0.124 0.000 1.008 115 R HN 0.776 nan 8.270 nan 0.000 0.472 116 K N 2.349 122.751 120.400 0.003 0.000 2.440 116 K HA -0.020 4.299 4.320 -0.003 0.000 0.275 116 K C 0.360 176.959 176.600 -0.001 0.000 1.082 116 K CA 1.491 57.774 56.287 -0.006 0.000 1.135 116 K CB -0.217 32.282 32.500 -0.001 0.000 0.864 116 K HN 0.835 nan 8.250 nan 0.000 0.479 117 G N 2.902 111.695 108.800 -0.011 0.000 2.143 117 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.249 117 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.249 117 G C -0.290 174.607 174.900 -0.004 0.000 0.981 117 G CA 0.391 45.485 45.100 -0.009 0.000 0.665 117 G HN 0.650 nan 8.290 nan 0.000 0.528 118 E N 0.225 120.423 120.200 -0.003 0.000 2.312 118 E HA 0.526 4.874 4.350 -0.003 0.000 0.267 118 E C -2.585 174.007 176.600 -0.014 0.000 0.894 118 E CA -2.276 54.132 56.400 0.013 0.000 0.773 118 E CB 2.217 31.953 29.700 0.060 0.000 1.241 118 E HN 0.081 nan 8.360 nan 0.000 0.432 119 P HA 0.113 nan 4.420 nan 0.000 0.271 119 P C -2.528 174.735 177.300 -0.062 0.000 1.216 119 P CA -1.221 61.842 63.100 -0.061 0.000 0.776 119 P CB -0.289 31.388 31.700 -0.040 0.000 0.881 120 P HA 0.025 nan 4.420 nan 0.000 0.268 120 P C -0.263 177.059 177.300 0.037 0.000 1.205 120 P CA 0.157 63.129 63.100 -0.214 0.000 0.771 120 P CB 0.181 31.705 31.700 -0.292 0.000 0.858 121 F N -0.233 119.835 119.950 0.197 0.000 2.688 121 F HA 0.681 5.207 4.527 -0.003 0.000 0.310 121 F C 0.493 176.461 175.800 0.280 0.000 1.098 121 F CA -0.435 57.728 58.000 0.271 0.000 1.228 121 F CB 0.488 39.573 39.000 0.143 0.000 1.042 121 F HN 0.448 nan 8.300 nan 0.000 0.557 122 G N 0.718 109.698 108.800 0.300 0.000 2.495 122 G HA2 0.511 4.469 3.960 -0.003 0.000 0.294 122 G HA3 0.511 4.469 3.960 -0.003 0.000 0.294 122 G C -2.238 172.766 174.900 0.173 0.000 1.397 122 G CA -0.793 44.434 45.100 0.212 0.000 0.790 122 G HN -0.011 nan 8.290 nan 0.000 0.486 123 I N 0.572 121.217 120.570 0.125 0.000 2.498 123 I HA 0.420 4.588 4.170 -0.003 0.000 0.290 123 I C -0.947 175.237 176.117 0.111 0.000 1.032 123 I CA -0.761 60.612 61.300 0.122 0.000 1.073 123 I CB 1.603 39.679 38.000 0.126 0.000 1.251 123 I HN 0.480 nan 8.210 nan 0.000 0.426 124 L N 6.406 127.677 121.223 0.081 0.000 2.257 124 L HA 0.482 4.820 4.340 -0.003 0.000 0.290 124 L C -0.254 176.650 176.870 0.056 0.000 1.044 124 L CA 0.429 55.310 54.840 0.068 0.000 0.810 124 L CB 0.976 43.046 42.059 0.018 0.000 1.193 124 L HN 0.529 nan 8.230 nan 0.000 0.425 125 S N 4.686 120.442 115.700 0.093 0.000 2.454 125 S HA 0.834 5.302 4.470 -0.003 0.000 0.306 125 S C -0.645 173.857 174.600 -0.162 0.000 1.100 125 S CA -0.558 57.612 58.200 -0.049 0.000 1.087 125 S CB 1.645 64.996 63.200 0.253 0.000 1.019 125 S HN 0.703 nan 8.310 nan 0.000 0.480 126 V N 0.167 119.765 119.914 -0.527 0.000 2.925 126 V HA 0.858 4.977 4.120 -0.003 0.000 0.311 126 V C -1.621 174.182 176.094 -0.486 0.000 1.104 126 V CA -1.016 61.136 62.300 -0.247 0.000 0.954 126 V CB 1.293 33.140 31.823 0.040 0.000 1.022 126 V HN 0.736 nan 8.190 nan 0.000 0.427 127 F N 1.574 121.653 119.950 0.216 0.000 2.561 127 F HA 0.739 5.264 4.527 -0.003 0.000 0.313 127 F C 0.212 176.133 175.800 0.203 0.000 1.126 127 F CA -0.551 57.585 58.000 0.228 0.000 0.918 127 F CB 2.400 41.474 39.000 0.124 0.000 1.199 127 F HN 0.677 nan 8.300 nan 0.000 0.444 128 S N 2.084 118.001 115.700 0.362 0.000 2.449 128 S HA 0.445 4.914 4.470 -0.003 0.000 0.310 128 S C 0.511 175.224 174.600 0.189 0.000 1.096 128 S CA -0.705 57.623 58.200 0.213 0.000 1.095 128 S CB 0.803 64.064 63.200 0.101 0.000 1.007 128 S HN 0.754 nan 8.310 nan 0.000 0.474 129 R N 2.868 123.451 120.500 0.138 0.000 2.335 129 R HA 0.130 4.469 4.340 -0.003 0.000 0.223 129 R C 0.623 176.959 176.300 0.060 0.000 0.940 129 R CA 0.368 56.524 56.100 0.093 0.000 1.086 129 R CB 0.046 30.389 30.300 0.070 0.000 1.073 129 R HN 0.590 nan 8.270 nan 0.000 0.504 130 T N -0.442 114.144 114.554 0.053 0.000 3.056 130 T HA 0.209 4.557 4.350 -0.003 0.000 0.243 130 T C 0.169 174.873 174.700 0.005 0.000 0.995 130 T CA 0.356 62.470 62.100 0.023 0.000 1.091 130 T CB 0.461 69.339 68.868 0.016 0.000 0.990 130 T HN -0.097 nan 8.240 nan 0.000 0.464 131 I N 1.912 122.481 120.570 -0.002 0.000 2.994 131 I HA 0.541 4.709 4.170 -0.003 0.000 0.306 131 I C -1.103 175.005 176.117 -0.015 0.000 1.195 131 I CA -2.266 59.019 61.300 -0.025 0.000 1.001 131 I CB 2.184 40.143 38.000 -0.068 0.000 1.244 131 I HN 0.058 nan 8.210 nan 0.000 0.437 132 V N 1.735 121.641 119.914 -0.013 0.000 2.966 132 V HA 0.926 5.045 4.120 -0.003 0.000 0.317 132 V C 0.765 176.848 176.094 -0.019 0.000 1.070 132 V CA 0.183 62.487 62.300 0.007 0.000 1.008 132 V CB 0.941 32.775 31.823 0.018 0.000 1.070 132 V HN 1.456 nan 8.190 nan 0.000 0.457 133 G N 1.122 109.931 108.800 0.015 0.000 2.162 133 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.260 133 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.260 133 G C 0.508 175.345 174.900 -0.105 0.000 0.976 133 G CA 0.594 45.694 45.100 0.001 0.000 0.655 133 G HN 1.169 nan 8.290 nan 0.000 0.533 134 L N -0.995 120.076 121.223 -0.253 0.000 2.079 134 L HA 0.171 4.509 4.340 -0.003 0.000 0.210 134 L C 1.282 177.820 176.870 -0.553 0.000 1.081 134 L CA 1.255 55.750 54.840 -0.574 0.000 0.752 134 L CB -0.099 41.391 42.059 -0.949 0.000 0.896 134 L HN 0.256 nan 8.230 nan 0.000 0.433 135 F N 0.875 120.787 119.950 -0.063 0.000 2.560 135 F HA 0.172 4.698 4.527 -0.001 0.000 0.338 135 F C 0.573 176.211 175.800 -0.270 0.000 1.201 135 F CA -1.328 56.566 58.000 -0.176 0.000 1.291 135 F CB -0.843 37.910 39.000 -0.412 0.000 1.627 135 F HN 0.196 nan 8.300 nan 0.000 0.588 136 N N -0.383 118.284 118.700 -0.054 0.000 2.379 136 N HA 0.090 4.829 4.740 -0.003 0.000 0.260 136 N C 0.953 176.420 175.510 -0.071 0.000 1.254 136 N CA -0.482 52.533 53.050 -0.059 0.000 0.958 136 N CB 0.611 39.075 38.487 -0.037 0.000 1.208 136 N HN 0.167 nan 8.380 nan 0.000 0.532 137 E N -0.510 119.654 120.200 -0.060 0.000 2.077 137 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 137 E C -0.876 175.700 176.600 -0.040 0.000 0.989 137 E CA 1.408 57.771 56.400 -0.062 0.000 0.800 137 E CB -1.622 28.059 29.700 -0.033 0.000 0.746 137 E HN 0.604 nan 8.360 nan 0.000 0.452 138 P HA -0.169 nan 4.420 nan 0.000 0.215 138 P C 1.542 178.866 177.300 0.040 0.000 1.157 138 P CA 1.064 64.174 63.100 0.016 0.000 0.868 138 P CB -0.278 31.441 31.700 0.032 0.000 0.788 139 F N 0.386 120.241 119.950 -0.159 0.000 2.146 139 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 139 F C 2.238 177.920 175.800 -0.198 0.000 1.096 139 F CA 1.024 58.877 58.000 -0.246 0.000 1.275 139 F CB -1.213 37.581 39.000 -0.345 0.000 1.008 139 F HN -0.277 nan 8.300 nan 0.000 0.480 140 L N -0.178 120.927 121.223 -0.196 0.000 2.127 140 L HA -0.284 4.054 4.340 -0.003 0.000 0.211 140 L C 2.196 178.938 176.870 -0.213 0.000 1.089 140 L CA 1.632 56.316 54.840 -0.260 0.000 0.757 140 L CB -0.902 41.011 42.059 -0.243 0.000 0.899 140 L HN 0.224 nan 8.230 nan 0.000 0.434 141 N N 0.118 118.734 118.700 -0.141 0.000 2.043 141 N HA -0.255 4.483 4.740 -0.003 0.000 0.193 141 N C 1.945 177.382 175.510 -0.121 0.000 1.037 141 N CA 1.307 54.298 53.050 -0.098 0.000 0.851 141 N CB -0.138 38.319 38.487 -0.049 0.000 1.027 141 N HN 0.252 nan 8.380 nan 0.000 0.422 142 L N 1.249 122.381 121.223 -0.151 0.000 2.093 142 L HA -0.097 4.241 4.340 -0.003 0.000 0.208 142 L C 1.953 178.691 176.870 -0.220 0.000 1.085 142 L CA 1.018 55.774 54.840 -0.140 0.000 0.755 142 L CB -0.121 41.888 42.059 -0.085 0.000 0.904 142 L HN 0.185 nan 8.230 nan 0.000 0.435 143 L N -0.434 120.558 121.223 -0.386 0.000 2.046 143 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 143 L C 2.509 179.266 176.870 -0.187 0.000 1.077 143 L CA 1.442 56.078 54.840 -0.340 0.000 0.747 143 L CB -0.606 41.184 42.059 -0.450 0.000 0.896 143 L HN 0.321 nan 8.230 nan 0.000 0.432 144 E N -0.484 119.618 120.200 -0.163 0.000 2.150 144 E HA -0.148 4.200 4.350 -0.003 0.000 0.193 144 E C 2.332 178.886 176.600 -0.076 0.000 0.985 144 E CA 1.186 57.522 56.400 -0.107 0.000 0.814 144 E CB 0.039 29.683 29.700 -0.093 0.000 0.752 144 E HN 0.363 nan 8.360 nan 0.000 0.466 145 S N 1.189 116.846 115.700 -0.072 0.000 2.355 145 S HA -0.088 4.380 4.470 -0.003 0.000 0.222 145 S C 1.932 176.516 174.600 -0.026 0.000 1.031 145 S CA 0.448 58.625 58.200 -0.037 0.000 0.993 145 S CB -0.226 62.961 63.200 -0.022 0.000 0.859 145 S HN 0.263 nan 8.310 nan 0.000 0.453 146 L N 1.289 122.490 121.223 -0.036 0.000 2.021 146 L HA -0.247 4.091 4.340 -0.003 0.000 0.215 146 L C 2.478 179.340 176.870 -0.013 0.000 1.074 146 L CA 1.864 56.695 54.840 -0.014 0.000 0.760 146 L CB -0.686 41.358 42.059 -0.024 0.000 0.889 146 L HN 0.381 nan 8.230 nan 0.000 0.433 147 A N -0.483 122.314 122.820 -0.038 0.000 1.930 147 A HA -0.101 4.218 4.320 -0.003 0.000 0.217 147 A C 2.271 179.834 177.584 -0.035 0.000 1.175 147 A CA 1.426 53.439 52.037 -0.040 0.000 0.627 147 A CB -1.131 17.830 19.000 -0.065 0.000 0.815 147 A HN 0.544 nan 8.150 nan 0.000 0.443 148 G N -0.950 107.831 108.800 -0.031 0.000 2.408 148 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.217 148 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.217 148 G C 1.589 176.500 174.900 0.018 0.000 1.150 148 G CA 0.871 45.962 45.100 -0.015 0.000 0.776 148 G HN 0.614 nan 8.290 nan 0.000 0.542 149 Q N -0.375 119.438 119.800 0.021 0.000 2.172 149 Q HA 0.120 4.458 4.340 -0.003 0.000 0.200 149 Q C 2.639 178.674 176.000 0.058 0.000 0.964 149 Q CA 0.455 56.280 55.803 0.038 0.000 0.855 149 Q CB -0.121 28.636 28.738 0.032 0.000 0.918 149 Q HN 0.442 nan 8.270 nan 0.000 0.444 150 L N 0.276 121.534 121.223 0.058 0.000 2.027 150 L HA -0.170 4.168 4.340 -0.003 0.000 0.206 150 L C 2.569 179.534 176.870 0.159 0.000 1.074 150 L CA 1.106 56.001 54.840 0.092 0.000 0.745 150 L CB -0.655 41.450 42.059 0.077 0.000 0.898 150 L HN 0.167 nan 8.230 nan 0.000 0.433 151 A N -0.468 122.431 122.820 0.133 0.000 1.917 151 A HA -0.325 3.994 4.320 -0.003 0.000 0.219 151 A C 2.213 180.001 177.584 0.340 0.000 1.182 151 A CA 2.159 54.363 52.037 0.278 0.000 0.633 151 A CB -0.600 18.406 19.000 0.010 0.000 0.819 151 A HN 0.422 nan 8.150 nan 0.000 0.448 152 Q N -0.257 119.645 119.800 0.170 0.000 2.050 152 Q HA -0.042 4.297 4.340 -0.003 0.000 0.202 152 Q C 2.112 178.175 176.000 0.105 0.000 0.980 152 Q CA 2.318 58.195 55.803 0.124 0.000 0.840 152 Q CB -0.679 28.104 28.738 0.076 0.000 0.898 152 Q HN 0.564 nan 8.270 nan 0.000 0.424 153 A N -0.671 122.209 122.820 0.100 0.000 1.933 153 A HA -0.126 4.193 4.320 -0.003 0.000 0.218 153 A C 2.282 179.902 177.584 0.061 0.000 1.175 153 A CA 1.630 53.709 52.037 0.071 0.000 0.628 153 A CB -0.819 18.222 19.000 0.068 0.000 0.814 153 A HN 0.272 nan 8.150 nan 0.000 0.444 154 V N -0.015 119.957 119.914 0.096 0.000 2.261 154 V HA -0.278 3.841 4.120 -0.003 0.000 0.246 154 V C 2.461 178.494 176.094 -0.101 0.000 1.047 154 V CA 2.356 64.661 62.300 0.007 0.000 1.015 154 V CB -0.695 31.151 31.823 0.037 0.000 0.642 154 V HN 0.549 nan 8.190 nan 0.000 0.446 155 K N -0.460 119.884 120.400 -0.094 0.000 2.089 155 K HA -0.234 4.085 4.320 -0.003 0.000 0.210 155 K C 2.017 178.590 176.600 -0.044 0.000 1.048 155 K CA 1.964 58.194 56.287 -0.095 0.000 0.926 155 K CB -0.449 32.055 32.500 0.007 0.000 0.714 155 K HN 0.377 nan 8.250 nan 0.000 0.448 156 I N 0.647 121.212 120.570 -0.008 0.000 2.145 156 I HA -0.300 3.869 4.170 -0.003 0.000 0.244 156 I C 1.154 177.261 176.117 -0.018 0.000 1.075 156 I CA 1.128 62.425 61.300 -0.004 0.000 1.332 156 I CB -0.275 37.731 38.000 0.010 0.000 1.033 156 I HN -0.083 nan 8.210 nan 0.000 0.410 157 V N 0.000 119.897 119.914 -0.028 0.000 2.409 157 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 157 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 157 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 157 V HN 0.000 nan 8.190 nan 0.000 0.556