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 1sc0_1_A DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.738 176.870 -0.220 0.000 1.165 2 L CA 0.000 54.604 54.840 -0.393 0.000 0.813 2 L CB 0.000 41.946 42.059 -0.189 0.000 0.961 3 W N 4.414 125.804 121.300 0.151 0.000 2.223 3 W HA 0.210 2.809 4.660 -3.435 0.000 0.334 3 W C 1.183 177.775 176.519 0.122 0.000 1.334 3 W CA -0.569 56.881 57.345 0.175 0.000 1.246 3 W CB 0.371 30.010 29.460 0.297 0.000 1.184 3 W HN 0.354 nan 8.180 nan 0.000 0.563 4 K N 2.041 122.657 120.400 0.360 0.000 2.355 4 K HA 0.174 2.432 4.320 -3.437 0.000 0.198 4 K C -0.055 176.655 176.600 0.184 0.000 1.039 4 K CA 0.307 56.720 56.287 0.209 0.000 1.075 4 K CB 0.497 33.090 32.500 0.155 0.000 0.870 4 K HN 0.453 nan 8.250 nan 0.000 0.540 5 K N 1.070 121.614 120.400 0.240 0.000 2.375 5 K HA 0.257 2.515 4.320 -3.437 0.000 0.249 5 K C -0.374 176.347 176.600 0.201 0.000 0.942 5 K CA -0.556 55.837 56.287 0.176 0.000 0.806 5 K CB 1.967 34.549 32.500 0.137 0.000 1.227 5 K HN -0.073 nan 8.250 nan 0.000 0.430 6 T N -0.552 114.044 114.554 0.069 0.000 2.909 6 T HA 0.667 2.954 4.350 -3.437 0.000 0.289 6 T C -0.228 174.439 174.700 -0.054 0.000 1.005 6 T CA -0.559 61.480 62.100 -0.102 0.000 1.084 6 T CB 0.011 68.821 68.868 -0.098 0.000 0.975 6 T HN 0.506 nan 8.240 nan 0.000 0.509 7 F N -1.651 118.158 119.950 -0.235 0.000 2.817 7 F HA 0.783 3.249 4.527 -3.435 0.000 0.317 7 F C -0.766 174.856 175.800 -0.296 0.000 1.168 7 F CA -1.090 56.740 58.000 -0.284 0.000 0.911 7 F CB 1.170 39.926 39.000 -0.407 0.000 1.337 7 F HN 0.865 nan 8.300 nan 0.000 0.464 8 T N -1.155 113.403 114.554 0.007 0.000 2.909 8 T HA 0.487 2.775 4.350 -3.437 0.000 0.299 8 T C 0.164 174.884 174.700 0.033 0.000 1.073 8 T CA -0.889 61.199 62.100 -0.021 0.000 0.999 8 T CB 1.734 70.590 68.868 -0.020 0.000 1.098 8 T HN 0.882 nan 8.240 nan 0.000 0.477 9 L N 0.765 122.026 121.223 0.062 0.000 2.131 9 L HA -0.034 2.243 4.340 -3.437 0.000 0.210 9 L C 2.874 179.754 176.870 0.016 0.000 1.092 9 L CA 1.715 56.585 54.840 0.050 0.000 0.759 9 L CB -0.392 41.736 42.059 0.115 0.000 0.903 9 L HN 0.905 nan 8.230 nan 0.000 0.435 10 E N 0.598 120.809 120.200 0.019 0.000 2.051 10 E HA -0.274 2.013 4.350 -3.437 0.000 0.192 10 E C 1.930 178.524 176.600 -0.010 0.000 0.991 10 E CA 1.566 57.970 56.400 0.006 0.000 0.799 10 E CB 0.034 29.738 29.700 0.007 0.000 0.748 10 E HN 0.356 nan 8.360 nan 0.000 0.449 11 N N 0.033 118.725 118.700 -0.013 0.000 2.188 11 N HA -0.099 2.578 4.740 -3.437 0.000 0.184 11 N C 1.845 177.328 175.510 -0.045 0.000 1.018 11 N CA 0.882 53.917 53.050 -0.024 0.000 0.858 11 N CB -0.058 38.418 38.487 -0.019 0.000 0.989 11 N HN 0.181 nan 8.380 nan 0.000 0.426 12 L N 0.006 121.191 121.223 -0.063 0.000 2.056 12 L HA -0.088 2.190 4.340 -3.437 0.000 0.207 12 L C 1.843 178.663 176.870 -0.083 0.000 1.078 12 L CA 0.821 55.595 54.840 -0.110 0.000 0.749 12 L CB -0.485 41.464 42.059 -0.183 0.000 0.901 12 L HN 0.275 nan 8.230 nan 0.000 0.433 13 N N -0.469 118.198 118.700 -0.054 0.000 2.244 13 N HA -0.185 2.492 4.740 -3.437 0.000 0.183 13 N C 1.888 177.379 175.510 -0.032 0.000 1.016 13 N CA 0.835 53.862 53.050 -0.038 0.000 0.866 13 N CB -0.060 38.416 38.487 -0.019 0.000 0.980 13 N HN 0.346 nan 8.380 nan 0.000 0.430 14 Q N 1.018 120.800 119.800 -0.030 0.000 2.119 14 Q HA -0.057 2.220 4.340 -3.437 0.000 0.201 14 Q C 2.022 178.003 176.000 -0.031 0.000 0.972 14 Q CA 0.639 56.427 55.803 -0.025 0.000 0.847 14 Q CB -0.214 28.512 28.738 -0.021 0.000 0.903 14 Q HN 0.274 nan 8.270 nan 0.000 0.433 15 L N 0.001 121.198 121.223 -0.043 0.000 2.141 15 L HA -0.106 2.172 4.340 -3.437 0.000 0.209 15 L C 1.914 178.755 176.870 -0.048 0.000 1.094 15 L CA 1.542 56.352 54.840 -0.050 0.000 0.763 15 L CB -0.462 41.556 42.059 -0.069 0.000 0.908 15 L HN 0.169 nan 8.230 nan 0.000 0.437 16 C N -0.117 119.154 119.300 -0.049 0.000 2.697 16 C HA 0.238 2.636 4.460 -3.437 0.000 0.267 16 C C 1.495 176.470 174.990 -0.025 0.000 1.278 16 C CA -0.036 58.957 59.018 -0.042 0.000 1.708 16 C CB -2.010 25.701 27.740 -0.049 0.000 1.860 16 C HN 0.654 nan 8.230 nan 0.000 0.589 17 S N 1.469 117.156 115.700 -0.022 0.000 2.579 17 S HA 0.195 2.603 4.470 -3.437 0.000 0.275 17 S C 0.330 174.924 174.600 -0.009 0.000 1.345 17 S CA -0.002 58.192 58.200 -0.011 0.000 1.031 17 S CB 0.080 63.273 63.200 -0.011 0.000 0.892 17 S HN 0.534 nan 8.310 nan 0.000 0.529 18 N N 0.130 118.830 118.700 -0.000 0.000 2.714 18 N HA -0.206 2.472 4.740 -3.437 0.000 0.253 18 N C -0.410 175.092 175.510 -0.013 0.000 1.024 18 N CA 1.031 54.079 53.050 -0.004 0.000 0.726 18 N CB -1.505 36.976 38.487 -0.011 0.000 0.908 18 N HN 1.183 nan 8.380 nan 0.000 0.542 19 S N -2.113 113.586 115.700 -0.002 0.000 2.752 19 S HA 0.823 3.231 4.470 -3.437 0.000 0.284 19 S C 1.145 175.755 174.600 0.017 0.000 1.189 19 S CA -0.284 57.909 58.200 -0.011 0.000 0.835 19 S CB 0.765 63.956 63.200 -0.016 0.000 1.192 19 S HN 0.509 nan 8.310 nan 0.000 0.506 20 A N 0.596 123.422 122.820 0.010 0.000 1.978 20 A HA 0.059 2.317 4.320 -3.437 0.000 0.220 20 A C 2.016 179.639 177.584 0.064 0.000 1.170 20 A CA 2.033 54.099 52.037 0.049 0.000 0.636 20 A CB -1.400 17.611 19.000 0.019 0.000 0.810 20 A HN 0.941 nan 8.150 nan 0.000 0.448 21 V N -0.714 119.215 119.914 0.025 0.000 2.261 21 V HA -0.227 1.831 4.120 -3.437 0.000 0.246 21 V C 2.759 178.865 176.094 0.020 0.000 1.047 21 V CA 2.381 64.687 62.300 0.010 0.000 1.015 21 V CB -1.010 30.805 31.823 -0.013 0.000 0.642 21 V HN 0.626 nan 8.190 nan 0.000 0.446 22 S N -1.186 114.532 115.700 0.030 0.000 2.383 22 S HA -0.259 2.148 4.470 -3.437 0.000 0.227 22 S C 2.077 176.712 174.600 0.059 0.000 1.026 22 S CA 1.763 59.982 58.200 0.032 0.000 0.981 22 S CB -0.454 62.765 63.200 0.030 0.000 0.818 22 S HN 0.803 nan 8.310 nan 0.000 0.472 23 H N 0.822 119.880 119.070 -0.020 0.000 2.421 23 H HA 0.133 4.679 4.556 -0.018 0.000 0.298 23 H C 1.435 176.751 175.328 -0.020 0.000 1.087 23 H CA 1.565 57.602 56.048 -0.019 0.000 1.330 23 H CB -0.180 29.569 29.762 -0.022 0.000 1.388 23 H HN 0.358 nan 8.280 nan 0.000 0.526 24 L N -0.858 120.337 121.223 -0.046 0.000 2.611 24 L HA 0.195 2.472 4.340 -3.437 0.000 0.229 24 L C 1.458 178.283 176.870 -0.076 0.000 1.137 24 L CA 0.430 55.211 54.840 -0.098 0.000 0.901 24 L CB 0.116 42.151 42.059 -0.039 0.000 1.098 24 L HN 0.575 nan 8.230 nan 0.000 0.456 25 G N 0.972 109.737 108.800 -0.059 0.000 2.153 25 G HA2 -0.294 1.604 3.960 -3.437 0.000 0.252 25 G HA3 -0.294 1.604 3.960 -3.437 0.000 0.252 25 G C 0.285 175.172 174.900 -0.022 0.000 0.994 25 G CA -0.114 44.962 45.100 -0.039 0.000 0.698 25 G HN 0.329 nan 8.290 nan 0.000 0.521 26 I N 0.490 121.050 120.570 -0.016 0.000 2.529 26 I HA 0.348 2.456 4.170 -3.437 0.000 0.284 26 I C 0.602 176.715 176.117 -0.006 0.000 1.082 26 I CA 0.195 61.489 61.300 -0.009 0.000 1.406 26 I CB 1.208 39.202 38.000 -0.010 0.000 1.405 26 I HN 0.221 nan 8.210 nan 0.000 0.548 27 E N 6.601 126.801 120.200 0.000 0.000 2.246 27 E HA 0.312 2.599 4.350 -3.437 0.000 0.266 27 E C -1.054 175.553 176.600 0.011 0.000 0.880 27 E CA -0.895 55.507 56.400 0.004 0.000 0.762 27 E CB 1.485 31.192 29.700 0.011 0.000 1.180 27 E HN 0.352 nan 8.360 nan 0.000 0.416 28 I N 4.386 124.955 120.570 -0.001 0.000 2.494 28 I HA -0.043 2.065 4.170 -3.437 0.000 0.289 28 I C 1.428 177.574 176.117 0.047 0.000 1.106 28 I CA 0.575 61.877 61.300 0.002 0.000 1.369 28 I CB 0.087 38.056 38.000 -0.052 0.000 1.410 28 I HN 0.546 nan 8.210 nan 0.000 0.523 29 S N 4.369 120.121 115.700 0.087 0.000 2.497 29 S HA 0.551 2.958 4.470 -3.437 0.000 0.221 29 S C 0.671 175.372 174.600 0.169 0.000 1.037 29 S CA 0.292 58.560 58.200 0.114 0.000 0.920 29 S CB 0.658 63.919 63.200 0.103 0.000 0.800 29 S HN 0.786 nan 8.310 nan 0.000 0.505 30 A N 0.582 123.546 122.820 0.240 0.000 2.566 30 A HA 0.700 2.958 4.320 -3.437 0.000 0.290 30 A C -1.645 176.124 177.584 0.310 0.000 1.071 30 A CA -0.912 51.290 52.037 0.276 0.000 0.658 30 A CB 0.475 19.659 19.000 0.307 0.000 1.285 30 A HN 1.022 nan 8.150 nan 0.000 0.427 31 F N -1.759 118.056 119.950 -0.226 0.000 2.693 31 F HA 0.875 3.339 4.527 -3.438 0.000 0.309 31 F C 0.065 175.203 175.800 -1.104 0.000 1.129 31 F CA -0.253 57.360 58.000 -0.645 0.000 0.948 31 F CB 0.868 39.737 39.000 -0.218 0.000 1.315 31 F HN 1.189 nan 8.300 nan 0.000 0.447 32 G N 0.363 108.210 108.800 -1.589 0.000 3.209 32 G HA2 0.438 2.336 3.960 -3.437 0.000 0.236 32 G HA3 0.438 2.336 3.960 -3.437 0.000 0.236 32 G C -0.411 174.367 174.900 -0.204 0.000 1.329 32 G CA -0.678 43.738 45.100 -1.140 0.000 1.015 32 G HN 0.754 nan 8.290 nan 0.000 0.571 33 E N -0.346 119.812 120.200 -0.070 0.000 2.285 33 E HA -0.004 2.284 4.350 -3.437 0.000 0.194 33 E C 0.157 176.663 176.600 -0.156 0.000 0.997 33 E CA 1.293 57.720 56.400 0.045 0.000 0.845 33 E CB 0.220 29.934 29.700 0.023 0.000 0.782 33 E HN 0.551 nan 8.360 nan 0.000 0.491 34 D N -0.848 119.510 120.400 -0.068 0.000 2.692 34 D HA 0.044 2.622 4.640 -3.437 0.000 0.290 34 D C -0.304 176.140 176.300 0.239 0.000 1.455 34 D CA -0.564 53.371 54.000 -0.108 0.000 0.796 34 D CB -0.509 40.279 40.800 -0.020 0.000 1.131 34 D HN 0.205 nan 8.370 nan 0.000 0.467 35 W N -0.255 121.266 121.300 0.369 0.000 3.059 35 W HA 0.694 3.290 4.660 -3.440 0.000 0.329 35 W C -2.293 174.609 176.519 0.638 0.000 1.246 35 W CA -1.361 56.260 57.345 0.461 0.000 1.190 35 W CB 0.474 30.098 29.460 0.274 0.000 1.423 35 W HN -0.112 nan 8.180 nan 0.000 0.571 36 I N 1.164 122.215 120.570 0.802 0.000 2.752 36 I HA 0.404 2.512 4.170 -3.437 0.000 0.295 36 I C -1.116 175.301 176.117 0.499 0.000 1.219 36 I CA -0.393 61.204 61.300 0.495 0.000 1.030 36 I CB 2.613 40.680 38.000 0.112 0.000 1.259 36 I HN 0.585 nan 8.210 nan 0.000 0.423 37 E N 4.919 125.386 120.200 0.445 0.000 2.320 37 E HA 0.848 3.136 4.350 -3.437 0.000 0.264 37 E C -1.379 175.321 176.600 0.167 0.000 0.923 37 E CA -1.155 55.428 56.400 0.307 0.000 0.796 37 E CB 2.351 32.259 29.700 0.347 0.000 1.262 37 E HN 0.632 nan 8.360 nan 0.000 0.428 38 A N 0.858 123.743 122.820 0.108 0.000 2.520 38 A HA 0.653 2.911 4.320 -3.437 0.000 0.298 38 A C -0.431 177.184 177.584 0.052 0.000 1.051 38 A CA -0.681 51.392 52.037 0.060 0.000 0.690 38 A CB 1.522 20.536 19.000 0.022 0.000 1.281 38 A HN 0.584 nan 8.150 nan 0.000 0.402 42 V N 2.103 121.988 119.914 -0.049 0.000 2.259 42 V HA 0.456 2.514 4.120 -3.437 0.000 0.267 42 V C -0.081 175.956 176.094 -0.095 0.000 1.051 42 V CA 0.153 62.410 62.300 -0.072 0.000 0.830 42 V CB 0.269 32.050 31.823 -0.071 0.000 1.080 42 V HN 0.874 nan 8.190 nan 0.000 0.467 43 D N 0.084 120.420 120.400 -0.107 0.000 2.867 43 D HA 0.243 2.820 4.640 -3.437 0.000 0.308 43 D C 0.970 177.165 176.300 -0.176 0.000 1.202 43 D CA -0.677 53.241 54.000 -0.136 0.000 1.035 43 D CB 0.574 41.349 40.800 -0.042 0.000 1.427 43 D HN 0.085 nan 8.370 nan 0.000 0.570 44 H N -0.571 118.468 119.070 -0.051 0.000 2.518 44 H HA 0.005 2.491 4.556 -3.450 0.000 0.292 44 H C 1.316 176.607 175.328 -0.062 0.000 1.068 44 H CA 1.130 57.148 56.048 -0.050 0.000 1.275 44 H CB 0.260 29.999 29.762 -0.038 0.000 1.375 44 H HN 0.276 nan 8.280 nan 0.000 0.563 45 R N 0.359 120.860 120.500 0.002 0.000 2.200 45 R HA -0.003 2.275 4.340 -3.437 0.000 0.208 45 R C 1.087 177.335 176.300 -0.087 0.000 1.033 45 R CA 0.996 57.057 56.100 -0.065 0.000 1.000 45 R CB 0.344 30.572 30.300 -0.120 0.000 0.906 45 R HN 0.248 nan 8.270 nan 0.000 0.462 49 P HA -0.089 nan 4.420 nan 0.000 0.223 49 P C 0.447 177.833 177.300 0.144 0.000 1.144 49 P CA 1.227 64.396 63.100 0.114 0.000 0.783 49 P CB -0.032 31.767 31.700 0.166 0.000 0.771 50 F N -2.155 117.797 119.950 0.002 0.000 2.660 50 F HA 0.670 3.138 4.527 -3.431 0.000 0.302 50 F C 1.163 176.951 175.800 -0.021 0.000 1.103 50 F CA -0.522 57.475 58.000 -0.006 0.000 1.340 50 F CB -0.557 38.436 39.000 -0.012 0.000 1.048 50 F HN 0.042 nan 8.300 nan 0.000 0.551 51 G N 0.606 109.217 108.800 -0.315 0.000 2.144 51 G HA2 -0.064 1.833 3.960 -3.437 0.000 0.218 51 G HA3 -0.064 1.833 3.960 -3.437 0.000 0.218 51 G C -0.266 174.426 174.900 -0.346 0.000 0.988 51 G CA -0.132 44.803 45.100 -0.275 0.000 0.659 51 G HN 1.062 nan 8.290 nan 0.000 0.522 52 V N -2.184 117.391 119.914 -0.564 0.000 2.914 52 V HA 0.893 2.951 4.120 -3.437 0.000 0.314 52 V C 0.625 176.514 176.094 -0.341 0.000 1.084 52 V CA -1.407 60.653 62.300 -0.401 0.000 0.963 52 V CB 1.916 33.511 31.823 -0.379 0.000 1.025 52 V HN 1.145 nan 8.190 nan 0.000 0.432 53 L N 3.333 124.432 121.223 -0.206 0.000 2.578 53 L HA 0.186 2.463 4.340 -3.437 0.000 0.279 53 L C 0.416 177.203 176.870 -0.138 0.000 1.227 53 L CA 0.845 55.603 54.840 -0.136 0.000 0.900 53 L CB -0.402 41.605 42.059 -0.086 0.000 1.144 53 L HN 1.012 nan 8.230 nan 0.000 0.496 54 H N 4.423 123.389 119.070 -0.173 0.000 2.955 54 H HA 0.113 2.618 4.556 -3.418 0.000 0.290 54 H C 1.114 176.344 175.328 -0.163 0.000 1.047 54 H CA 0.700 56.654 56.048 -0.156 0.000 1.484 54 H CB 1.214 30.914 29.762 -0.105 0.000 1.501 54 H HN 0.890 nan 8.280 nan 0.000 0.521 55 G N 3.644 112.243 108.800 -0.334 0.000 2.450 55 G HA2 -0.275 1.623 3.960 -3.437 0.000 0.220 55 G HA3 -0.275 1.623 3.960 -3.437 0.000 0.220 55 G C 1.664 176.579 174.900 0.025 0.000 1.130 55 G CA 0.579 45.386 45.100 -0.488 0.000 0.760 55 G HN 0.702 nan 8.290 nan 0.000 0.557 56 G N 0.325 109.292 108.800 0.278 0.000 2.402 56 G HA2 -0.115 1.783 3.960 -3.437 0.000 0.216 56 G HA3 -0.115 1.783 3.960 -3.437 0.000 0.216 56 G C 1.719 176.747 174.900 0.214 0.000 1.162 56 G CA 1.119 46.423 45.100 0.340 0.000 0.777 56 G HN 0.325 nan 8.290 nan 0.000 0.539 57 V N 1.103 121.140 119.914 0.205 0.000 2.515 57 V HA -0.141 1.917 4.120 -3.437 0.000 0.250 57 V C 3.033 179.167 176.094 0.066 0.000 1.058 57 V CA 1.967 64.292 62.300 0.041 0.000 1.064 57 V CB -0.263 31.543 31.823 -0.029 0.000 0.675 57 V HN 0.334 nan 8.190 nan 0.000 0.461 58 S N 0.137 115.897 115.700 0.101 0.000 2.382 58 S HA -0.150 2.257 4.470 -3.437 0.000 0.228 58 S C 2.014 176.678 174.600 0.107 0.000 1.027 58 S CA 1.443 59.701 58.200 0.097 0.000 0.991 58 S CB -0.165 63.114 63.200 0.132 0.000 0.823 58 S HN 0.427 nan 8.310 nan 0.000 0.469 59 V N 1.943 121.942 119.914 0.141 0.000 2.515 59 V HA -0.139 1.919 4.120 -3.437 0.000 0.250 59 V C 2.589 178.722 176.094 0.065 0.000 1.058 59 V CA 1.470 63.834 62.300 0.108 0.000 1.064 59 V CB -1.203 30.695 31.823 0.126 0.000 0.675 59 V HN 0.527 nan 8.190 nan 0.000 0.461 60 A N 0.157 123.010 122.820 0.056 0.000 1.933 60 A HA -0.186 2.072 4.320 -3.437 0.000 0.218 60 A C 2.156 179.751 177.584 0.018 0.000 1.175 60 A CA 2.030 54.083 52.037 0.028 0.000 0.628 60 A CB -0.508 18.502 19.000 0.015 0.000 0.814 60 A HN 0.466 nan 8.150 nan 0.000 0.444 61 L N -0.248 120.989 121.223 0.024 0.000 2.056 61 L HA -0.004 2.274 4.340 -3.437 0.000 0.207 61 L C 2.595 179.475 176.870 0.016 0.000 1.078 61 L CA 2.200 57.049 54.840 0.016 0.000 0.749 61 L CB -0.901 41.171 42.059 0.022 0.000 0.901 61 L HN 0.316 nan 8.230 nan 0.000 0.433 62 A N -0.672 122.167 122.820 0.032 0.000 1.877 62 A HA -0.277 1.981 4.320 -3.437 0.000 0.216 62 A C 2.344 179.935 177.584 0.012 0.000 1.186 62 A CA 1.846 53.903 52.037 0.033 0.000 0.620 62 A CB -0.780 18.249 19.000 0.049 0.000 0.822 62 A HN 0.624 nan 8.150 nan 0.000 0.443 63 E N -0.936 119.269 120.200 0.009 0.000 2.106 63 E HA -0.129 2.159 4.350 -3.437 0.000 0.192 63 E C 1.951 178.525 176.600 -0.045 0.000 0.984 63 E CA 1.507 57.901 56.400 -0.010 0.000 0.806 63 E CB -0.118 29.582 29.700 0.001 0.000 0.750 63 E HN 0.576 nan 8.360 nan 0.000 0.458 64 T N 1.030 115.561 114.554 -0.039 0.000 2.643 64 T HA -0.174 2.114 4.350 -3.437 0.000 0.264 64 T C 1.803 176.444 174.700 -0.098 0.000 1.045 64 T CA 1.324 63.387 62.100 -0.061 0.000 1.155 64 T CB -0.278 68.566 68.868 -0.041 0.000 0.863 64 T HN 0.153 nan 8.240 nan 0.000 0.420 65 I N 1.415 121.938 120.570 -0.079 0.000 2.315 65 I HA 0.024 2.132 4.170 -3.437 0.000 0.248 65 I C 2.417 178.418 176.117 -0.194 0.000 1.117 65 I CA 1.130 62.367 61.300 -0.104 0.000 1.404 65 I CB -0.867 37.117 38.000 -0.027 0.000 1.071 65 I HN 0.268 nan 8.210 nan 0.000 0.419 66 G N -0.977 107.716 108.800 -0.179 0.000 2.402 66 G HA2 -0.203 1.694 3.960 -3.437 0.000 0.216 66 G HA3 -0.203 1.694 3.960 -3.437 0.000 0.216 66 G C 1.683 176.263 174.900 -0.533 0.000 1.162 66 G CA 0.869 45.768 45.100 -0.334 0.000 0.777 66 G HN 0.453 nan 8.290 nan 0.000 0.539 67 S N 0.271 115.791 115.700 -0.300 0.000 2.383 67 S HA -0.071 2.337 4.470 -3.437 0.000 0.227 67 S C 2.139 176.564 174.600 -0.293 0.000 1.026 67 S CA 0.968 59.014 58.200 -0.256 0.000 0.981 67 S CB -0.234 62.883 63.200 -0.138 0.000 0.818 67 S HN 0.247 nan 8.310 nan 0.000 0.472 68 L N 2.181 123.229 121.223 -0.292 0.000 2.017 68 L HA 0.000 2.278 4.340 -3.437 0.000 0.208 68 L C 2.381 179.013 176.870 -0.395 0.000 1.073 68 L CA 1.923 56.580 54.840 -0.304 0.000 0.745 68 L CB -1.178 40.709 42.059 -0.285 0.000 0.894 68 L HN 0.235 nan 8.230 nan 0.000 0.432 69 A N -0.392 122.122 122.820 -0.511 0.000 1.865 69 A HA -0.147 2.110 4.320 -3.437 0.000 0.217 69 A C 2.374 179.687 177.584 -0.453 0.000 1.191 69 A CA 1.870 53.574 52.037 -0.554 0.000 0.623 69 A CB -1.734 16.689 19.000 -0.960 0.000 0.826 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 G N -0.118 108.247 108.800 -0.726 0.000 2.440 70 G HA2 -0.261 1.637 3.960 -3.437 0.000 0.218 70 G HA3 -0.261 1.637 3.960 -3.437 0.000 0.218 70 G C 1.959 176.887 174.900 0.047 0.000 1.154 70 G CA 1.993 47.032 45.100 -0.101 0.000 0.767 70 G HN 0.974 nan 8.290 nan 0.000 0.552 71 S N 0.308 115.961 115.700 -0.079 0.000 2.447 71 S HA 0.083 2.491 4.470 -3.437 0.000 0.233 71 S C 2.155 176.745 174.600 -0.018 0.000 1.006 71 S CA 0.796 58.969 58.200 -0.044 0.000 0.957 71 S CB -0.254 62.887 63.200 -0.099 0.000 0.773 71 S HN 0.295 nan 8.310 nan 0.000 0.507 72 L N 0.271 121.471 121.223 -0.038 0.000 2.554 72 L HA 0.183 2.461 4.340 -3.437 0.000 0.226 72 L C 1.227 178.279 176.870 0.303 0.000 1.137 72 L CA 0.002 54.846 54.840 0.006 0.000 0.863 72 L CB -0.296 41.542 42.059 -0.368 0.000 0.985 72 L HN 0.432 nan 8.230 nan 0.000 0.451 73 C N 0.184 119.681 119.300 0.328 0.000 2.780 73 C HA 0.367 2.765 4.460 -3.437 0.000 0.287 73 C C 0.865 175.978 174.990 0.205 0.000 1.288 73 C CA -0.590 58.628 59.018 0.334 0.000 1.713 73 C CB -1.106 26.876 27.740 0.403 0.000 1.955 73 C HN 0.205 nan 8.230 nan 0.000 0.613 74 L N 0.363 121.681 121.223 0.158 0.000 2.303 74 L HA 0.497 2.775 4.340 -3.437 0.000 0.266 74 L C 0.411 177.334 176.870 0.089 0.000 1.011 74 L CA -0.515 54.389 54.840 0.108 0.000 0.818 74 L CB 0.975 43.085 42.059 0.085 0.000 1.326 74 L HN 0.068 nan 8.230 nan 0.000 0.435 75 E N 0.368 120.609 120.200 0.068 0.000 3.655 75 E HA 0.193 2.481 4.350 -3.437 0.000 0.280 75 E C -0.477 176.149 176.600 0.043 0.000 1.425 75 E CA -0.517 55.917 56.400 0.056 0.000 1.341 75 E CB 0.417 30.145 29.700 0.045 0.000 1.349 75 E HN 0.363 nan 8.360 nan 0.000 0.775 76 E N -0.253 119.967 120.200 0.034 0.000 2.383 76 E HA 0.220 2.508 4.350 -3.437 0.000 0.264 76 E C 0.344 176.956 176.600 0.021 0.000 1.050 76 E CA 0.313 56.727 56.400 0.024 0.000 0.896 76 E CB 0.781 30.493 29.700 0.020 0.000 0.982 76 E HN 0.703 nan 8.360 nan 0.000 0.424 77 G N 2.263 111.073 108.800 0.016 0.000 2.221 77 G HA2 -0.296 1.602 3.960 -3.437 0.000 0.265 77 G HA3 -0.296 1.602 3.960 -3.437 0.000 0.265 77 G C 0.149 175.059 174.900 0.016 0.000 1.041 77 G CA 0.939 46.047 45.100 0.013 0.000 0.807 77 G HN 0.321 nan 8.290 nan 0.000 0.502 78 K N -0.740 119.672 120.400 0.019 0.000 2.464 78 K HA 0.822 3.080 4.320 -3.437 0.000 0.253 78 K C -0.228 176.385 176.600 0.021 0.000 0.933 78 K CA 0.106 56.407 56.287 0.025 0.000 0.801 78 K CB 2.252 34.774 32.500 0.036 0.000 1.271 78 K HN 0.297 nan 8.250 nan 0.000 0.430 79 T N 0.479 115.045 114.554 0.020 0.000 2.762 79 T HA 0.675 2.963 4.350 -3.437 0.000 0.301 79 T C -1.602 173.110 174.700 0.019 0.000 1.299 79 T CA -0.470 61.637 62.100 0.011 0.000 1.005 79 T CB 0.943 69.810 68.868 -0.002 0.000 1.377 79 T HN 0.385 nan 8.240 nan 0.000 0.504 80 V N 0.034 119.954 119.914 0.009 0.000 2.815 80 V HA 0.993 3.051 4.120 -3.437 0.000 0.314 80 V C -0.999 175.098 176.094 0.004 0.000 1.064 80 V CA -0.727 61.585 62.300 0.019 0.000 0.952 80 V CB 1.605 33.444 31.823 0.025 0.000 1.020 80 V HN 0.692 nan 8.190 nan 0.000 0.439 81 V N 1.956 121.879 119.914 0.015 0.000 2.638 81 V HA 0.725 2.783 4.120 -3.437 0.000 0.306 81 V C 0.862 176.966 176.094 0.017 0.000 1.052 81 V CA 0.014 62.319 62.300 0.009 0.000 0.885 81 V CB 1.699 33.529 31.823 0.010 0.000 0.999 81 V HN 1.332 nan 8.190 nan 0.000 0.424 82 G N 2.303 111.108 108.800 0.009 0.000 2.340 82 G HA2 0.331 2.229 3.960 -3.437 0.000 0.245 82 G HA3 0.331 2.229 3.960 -3.437 0.000 0.245 82 G C 0.327 175.241 174.900 0.024 0.000 1.294 82 G CA 0.072 45.183 45.100 0.018 0.000 0.896 82 G HN 0.619 nan 8.290 nan 0.000 0.522 83 L N 1.086 122.329 121.223 0.033 0.000 2.433 83 L HA 0.379 2.657 4.340 -3.437 0.000 0.200 83 L C 0.652 177.540 176.870 0.029 0.000 1.059 83 L CA 1.507 56.365 54.840 0.031 0.000 0.835 83 L CB 0.026 42.106 42.059 0.036 0.000 1.076 83 L HN 0.837 nan 8.230 nan 0.000 0.481 84 D N -1.996 118.425 120.400 0.036 0.000 2.653 84 D HA 0.466 3.044 4.640 -3.437 0.000 0.258 84 D C -0.967 175.356 176.300 0.039 0.000 1.252 84 D CA -0.370 53.650 54.000 0.033 0.000 0.777 84 D CB 1.716 42.533 40.800 0.029 0.000 1.339 84 D HN 0.036 nan 8.370 nan 0.000 0.422 85 I N 0.024 120.615 120.570 0.034 0.000 2.908 85 I HA 0.576 2.684 4.170 -3.437 0.000 0.300 85 I C -2.160 173.972 176.117 0.026 0.000 1.385 85 I CA -0.637 60.685 61.300 0.037 0.000 1.004 85 I CB 2.006 40.029 38.000 0.038 0.000 1.309 85 I HN 0.798 nan 8.210 nan 0.000 0.449 86 N N 5.218 123.929 118.700 0.019 0.000 2.416 86 N HA 0.930 3.608 4.740 -3.437 0.000 0.276 86 N C -1.605 173.892 175.510 -0.022 0.000 1.261 86 N CA -0.549 52.501 53.050 -0.001 0.000 0.790 86 N CB 2.309 40.794 38.487 -0.003 0.000 1.554 86 N HN 0.802 nan 8.380 nan 0.000 0.481 87 A N 0.448 123.225 122.820 -0.071 0.000 2.604 87 A HA 0.702 2.960 4.320 -3.437 0.000 0.295 87 A C -1.805 175.628 177.584 -0.251 0.000 1.067 87 A CA -0.833 51.123 52.037 -0.134 0.000 0.683 87 A CB 1.093 20.011 19.000 -0.136 0.000 1.281 87 A HN 0.750 nan 8.150 nan 0.000 0.407 88 N N 0.220 118.774 118.700 -0.243 0.000 2.314 88 N HA 0.562 3.240 4.740 -3.437 0.000 0.294 88 N C -1.446 173.904 175.510 -0.267 0.000 1.029 88 N CA -0.386 52.518 53.050 -0.243 0.000 0.845 88 N CB 1.201 39.630 38.487 -0.096 0.000 1.321 88 N HN 0.706 nan 8.380 nan 0.000 0.481 89 H N 1.775 120.852 119.070 0.012 0.000 2.652 89 H HA 0.241 2.736 4.556 -3.436 0.000 0.298 89 H C 0.708 176.041 175.328 0.009 0.000 1.076 89 H CA -0.431 55.623 56.048 0.010 0.000 1.360 89 H CB 1.226 30.992 29.762 0.007 0.000 1.421 89 H HN 0.413 nan 8.280 nan 0.000 0.464 90 L N 2.848 124.134 121.223 0.105 0.000 2.253 90 L HA 0.203 2.481 4.340 -3.437 0.000 0.205 90 L C 0.727 177.630 176.870 0.054 0.000 1.078 90 L CA 0.528 55.404 54.840 0.059 0.000 0.805 90 L CB 0.055 42.135 42.059 0.035 0.000 0.963 90 L HN 0.549 nan 8.230 nan 0.000 0.459 91 R N -0.323 120.211 120.500 0.056 0.000 2.663 91 R HA 0.455 2.732 4.340 -3.437 0.000 0.267 91 R C -3.069 173.246 176.300 0.026 0.000 1.038 91 R CA -1.494 54.628 56.100 0.037 0.000 0.886 91 R CB 0.588 30.902 30.300 0.024 0.000 1.249 91 R HN -0.303 nan 8.270 nan 0.000 0.463 92 P HA 0.179 nan 4.420 nan 0.000 0.275 92 P C -0.731 176.558 177.300 -0.019 0.000 1.228 92 P CA -0.461 62.636 63.100 -0.006 0.000 0.786 92 P CB 1.336 33.045 31.700 0.015 0.000 0.927 93 V N 4.343 124.230 119.914 -0.045 0.000 2.487 93 V HA 0.349 2.407 4.120 -3.437 0.000 0.298 93 V C 1.312 177.363 176.094 -0.072 0.000 1.028 93 V CA -0.578 61.695 62.300 -0.045 0.000 0.860 93 V CB 1.933 33.733 31.823 -0.039 0.000 0.991 93 V HN 0.540 nan 8.190 nan 0.000 0.427 94 R N 2.032 122.497 120.500 -0.060 0.000 2.307 94 R HA 0.312 2.589 4.340 -3.437 0.000 0.200 94 R C 0.519 176.776 176.300 -0.073 0.000 0.893 94 R CA 0.563 56.618 56.100 -0.075 0.000 1.042 94 R CB 0.859 31.129 30.300 -0.051 0.000 1.059 94 R HN 0.781 nan 8.270 nan 0.000 0.530 95 S N -1.414 114.254 115.700 -0.054 0.000 2.672 95 S HA 0.651 3.059 4.470 -3.437 0.000 0.271 95 S C 0.248 174.827 174.600 -0.035 0.000 1.171 95 S CA -0.233 57.938 58.200 -0.047 0.000 0.817 95 S CB 1.855 65.034 63.200 -0.035 0.000 1.150 95 S HN 0.372 nan 8.310 nan 0.000 0.478 96 G N 0.936 109.719 108.800 -0.028 0.000 2.598 96 G HA2 -0.041 1.857 3.960 -3.437 0.000 0.244 96 G HA3 -0.041 1.857 3.960 -3.437 0.000 0.244 96 G C -0.676 174.212 174.900 -0.021 0.000 1.302 96 G CA 0.258 45.346 45.100 -0.019 0.000 0.903 96 G HN 1.602 nan 8.290 nan 0.000 0.575 97 K N -1.320 119.072 120.400 -0.013 0.000 2.385 97 K HA 0.804 3.061 4.320 -3.437 0.000 0.248 97 K C -0.055 176.542 176.600 -0.005 0.000 0.955 97 K CA -0.599 55.682 56.287 -0.010 0.000 0.816 97 K CB 2.582 35.080 32.500 -0.004 0.000 1.250 97 K HN 1.528 nan 8.250 nan 0.000 0.434 98 V N -1.444 118.468 119.914 -0.003 0.000 2.834 98 V HA 0.621 2.679 4.120 -3.437 0.000 0.313 98 V C -0.690 175.412 176.094 0.013 0.000 1.060 98 V CA -0.478 61.824 62.300 0.004 0.000 0.989 98 V CB 1.562 33.388 31.823 0.006 0.000 1.041 98 V HN 0.859 nan 8.190 nan 0.000 0.459 99 T N 2.938 117.502 114.554 0.017 0.000 2.812 99 T HA 0.760 3.047 4.350 -3.437 0.000 0.282 99 T C -0.154 174.565 174.700 0.032 0.000 0.990 99 T CA 0.036 62.153 62.100 0.028 0.000 0.960 99 T CB 1.326 70.209 68.868 0.025 0.000 0.948 99 T HN 1.315 nan 8.240 nan 0.000 0.438 100 A N 3.592 126.441 122.820 0.048 0.000 2.271 100 A HA 0.729 2.987 4.320 -3.437 0.000 0.317 100 A C 0.060 177.698 177.584 0.089 0.000 1.245 100 A CA -0.755 51.316 52.037 0.057 0.000 0.857 100 A CB 0.579 19.610 19.000 0.051 0.000 1.175 100 A HN 0.785 nan 8.150 nan 0.000 0.512 101 R N 2.592 123.145 120.500 0.090 0.000 2.387 101 R HA 0.642 2.920 4.340 -3.437 0.000 0.314 101 R C -0.539 175.877 176.300 0.194 0.000 0.958 101 R CA -0.283 55.906 56.100 0.149 0.000 0.846 101 R CB 1.293 31.618 30.300 0.041 0.000 1.147 101 R HN 0.792 nan 8.270 nan 0.000 0.447 102 A N 2.970 125.961 122.820 0.285 0.000 2.292 102 A HA 0.529 2.787 4.320 -3.437 0.000 0.319 102 A C -0.591 177.322 177.584 0.549 0.000 1.206 102 A CA -0.531 51.718 52.037 0.354 0.000 0.835 102 A CB 1.195 20.322 19.000 0.211 0.000 1.164 102 A HN 0.807 nan 8.150 nan 0.000 0.505 103 T N 0.845 115.722 114.554 0.538 0.000 2.893 103 T HA 0.760 3.048 4.350 -3.437 0.000 0.293 103 T C -3.172 171.625 174.700 0.162 0.000 1.027 103 T CA -1.951 60.391 62.100 0.402 0.000 0.988 103 T CB 2.066 71.061 68.868 0.211 0.000 1.043 103 T HN 0.426 nan 8.240 nan 0.000 0.461 104 P HA 0.387 nan 4.420 nan 0.000 0.275 104 P C 0.123 177.144 177.300 -0.465 0.000 1.227 104 P CA -0.563 61.951 63.100 -0.976 0.000 0.781 104 P CB 1.448 32.495 31.700 -1.089 0.000 0.906 105 I N 0.857 121.157 120.570 -0.450 0.000 3.194 105 I HA 0.167 2.274 4.170 -3.437 0.000 0.271 105 I C 1.053 177.032 176.117 -0.230 0.000 1.150 105 I CA 0.583 61.742 61.300 -0.235 0.000 1.440 105 I CB 0.222 38.136 38.000 -0.143 0.000 1.276 105 I HN 0.428 nan 8.210 nan 0.000 0.457 106 N N 1.138 119.670 118.700 -0.281 0.000 2.537 106 N HA 0.297 2.975 4.740 -3.437 0.000 0.281 106 N C -1.685 173.696 175.510 -0.215 0.000 1.097 106 N CA -0.306 52.623 53.050 -0.201 0.000 0.964 106 N CB 2.002 40.418 38.487 -0.117 0.000 1.588 106 N HN -0.006 nan 8.380 nan 0.000 0.511 107 L N 2.935 124.052 121.223 -0.178 0.000 2.283 107 L HA 0.523 2.801 4.340 -3.437 0.000 0.281 107 L C 1.118 177.960 176.870 -0.046 0.000 1.033 107 L CA -0.672 54.102 54.840 -0.110 0.000 0.848 107 L CB 1.295 43.291 42.059 -0.106 0.000 1.226 107 L HN 0.496 nan 8.230 nan 0.000 0.429 108 G N 1.217 110.006 108.800 -0.018 0.000 2.531 108 G HA2 0.302 2.200 3.960 -3.437 0.000 0.313 108 G HA3 0.302 2.200 3.960 -3.437 0.000 0.313 108 G C 0.546 175.455 174.900 0.015 0.000 1.238 108 G CA -0.524 44.574 45.100 -0.005 0.000 0.994 108 G HN 0.652 nan 8.290 nan 0.000 0.493 109 R N -0.751 119.756 120.500 0.013 0.000 2.092 109 R HA -0.039 2.239 4.340 -3.437 0.000 0.231 109 R C 1.283 177.599 176.300 0.026 0.000 1.119 109 R CA 1.642 57.754 56.100 0.019 0.000 0.970 109 R CB 0.017 30.325 30.300 0.013 0.000 0.864 109 R HN 0.537 nan 8.270 nan 0.000 0.440 110 N N -1.025 117.689 118.700 0.024 0.000 2.317 110 N HA 0.122 2.800 4.740 -3.437 0.000 0.199 110 N C -0.333 175.199 175.510 0.036 0.000 1.145 110 N CA 0.191 53.258 53.050 0.028 0.000 0.882 110 N CB 1.347 39.846 38.487 0.021 0.000 1.113 110 N HN 0.041 nan 8.380 nan 0.000 0.486 111 I N 1.433 122.025 120.570 0.035 0.000 2.582 111 I HA 0.326 2.434 4.170 -3.437 0.000 0.292 111 I C -0.496 175.651 176.117 0.050 0.000 1.066 111 I CA -0.398 60.929 61.300 0.045 0.000 1.053 111 I CB 2.259 40.278 38.000 0.031 0.000 1.241 111 I HN -0.178 nan 8.210 nan 0.000 0.421 112 Q N 3.782 123.637 119.800 0.092 0.000 2.365 112 Q HA 0.712 2.990 4.340 -3.437 0.000 0.269 112 Q C -1.295 174.772 176.000 0.112 0.000 1.061 112 Q CA -0.810 55.053 55.803 0.101 0.000 0.816 112 Q CB 3.545 32.453 28.738 0.283 0.000 1.325 112 Q HN 0.381 nan 8.270 nan 0.000 0.446 113 V N 1.872 121.764 119.914 -0.036 0.000 2.444 113 V HA 0.467 2.525 4.120 -3.437 0.000 0.294 113 V C -1.276 174.734 176.094 -0.139 0.000 1.022 113 V CA -0.770 61.531 62.300 0.002 0.000 0.850 113 V CB 0.900 32.705 31.823 -0.030 0.000 0.992 113 V HN 0.679 nan 8.190 nan 0.000 0.426 114 W N 2.306 123.622 121.300 0.027 0.000 2.761 114 W HA 0.735 3.336 4.660 -3.432 0.000 0.340 114 W C -0.093 176.447 176.519 0.034 0.000 1.072 114 W CA -0.552 56.816 57.345 0.038 0.000 1.215 114 W CB 1.848 31.339 29.460 0.052 0.000 1.420 114 W HN 0.458 nan 8.180 nan 0.000 0.519 115 Q N 2.089 122.049 119.800 0.267 0.000 2.282 115 Q HA 0.687 2.965 4.340 -3.437 0.000 0.260 115 Q C -1.549 174.576 176.000 0.209 0.000 0.964 115 Q CA -0.333 55.574 55.803 0.174 0.000 0.880 115 Q CB 1.189 29.985 28.738 0.096 0.000 1.286 115 Q HN 0.421 nan 8.270 nan 0.000 0.445 116 I N 3.404 124.060 120.570 0.143 0.000 2.439 116 I HA 0.347 2.454 4.170 -3.437 0.000 0.285 116 I C -1.150 175.014 176.117 0.078 0.000 1.021 116 I CA -0.488 60.885 61.300 0.123 0.000 1.091 116 I CB 2.057 40.118 38.000 0.102 0.000 1.242 116 I HN 0.502 nan 8.210 nan 0.000 0.439 117 D N 7.381 127.821 120.400 0.067 0.000 2.308 117 D HA 0.542 3.120 4.640 -3.437 0.000 0.242 117 D C -0.322 175.998 176.300 0.033 0.000 1.059 117 D CA -0.083 53.940 54.000 0.038 0.000 0.830 117 D CB 2.153 42.963 40.800 0.018 0.000 1.161 117 D HN 0.272 nan 8.370 nan 0.000 0.494 118 I N 2.304 122.893 120.570 0.032 0.000 2.378 118 I HA 0.397 2.505 4.170 -3.437 0.000 0.291 118 I C 0.429 176.557 176.117 0.019 0.000 0.992 118 I CA -0.653 60.666 61.300 0.030 0.000 1.154 118 I CB 1.401 39.427 38.000 0.043 0.000 1.315 118 I HN -0.023 nan 8.210 nan 0.000 0.448 119 R N 2.781 123.286 120.500 0.009 0.000 2.854 119 R HA 0.553 2.831 4.340 -3.437 0.000 0.271 119 R C -0.156 176.145 176.300 0.001 0.000 0.996 119 R CA -0.757 55.343 56.100 0.001 0.000 0.961 119 R CB 2.315 32.607 30.300 -0.014 0.000 1.182 119 R HN 0.714 nan 8.270 nan 0.000 0.479 120 T N -2.511 112.042 114.554 -0.002 0.000 2.770 120 T HA 0.024 2.312 4.350 -3.437 0.000 0.281 120 T C 1.193 175.889 174.700 -0.006 0.000 0.981 120 T CA -0.554 61.544 62.100 -0.004 0.000 0.955 120 T CB 0.812 69.677 68.868 -0.005 0.000 1.060 120 T HN 0.793 nan 8.240 nan 0.000 0.531 121 E N -0.205 119.991 120.200 -0.006 0.000 2.401 121 E HA -0.137 2.151 4.350 -3.437 0.000 0.199 121 E C 0.992 177.588 176.600 -0.006 0.000 1.023 121 E CA 0.768 57.165 56.400 -0.005 0.000 0.859 121 E CB -0.074 29.623 29.700 -0.005 0.000 0.780 121 E HN 0.599 nan 8.360 nan 0.000 0.523 122 E N 0.825 121.021 120.200 -0.007 0.000 2.419 122 E HA 0.054 2.342 4.350 -3.437 0.000 0.190 122 E C -0.462 176.132 176.600 -0.009 0.000 1.040 122 E CA -0.150 56.246 56.400 -0.007 0.000 0.900 122 E CB 0.022 29.718 29.700 -0.006 0.000 1.054 122 E HN 0.292 nan 8.360 nan 0.000 0.462 123 N N 1.173 119.866 118.700 -0.012 0.000 2.741 123 N HA -0.181 2.497 4.740 -3.437 0.000 0.250 123 N C -0.780 174.721 175.510 -0.015 0.000 1.115 123 N CA 0.868 53.907 53.050 -0.017 0.000 0.724 123 N CB -0.929 37.544 38.487 -0.022 0.000 1.090 123 N HN 0.154 nan 8.380 nan 0.000 0.558 124 K N 0.440 120.835 120.400 -0.009 0.000 2.159 124 K HA 0.386 2.644 4.320 -3.437 0.000 0.266 124 K C 0.129 176.728 176.600 -0.002 0.000 0.975 124 K CA -0.776 55.507 56.287 -0.006 0.000 0.865 124 K CB 1.587 34.085 32.500 -0.003 0.000 1.087 124 K HN 0.064 nan 8.250 nan 0.000 0.446 125 L N 3.001 124.223 121.223 -0.001 0.000 2.477 125 L HA -0.019 2.259 4.340 -3.437 0.000 0.272 125 L C 1.265 178.144 176.870 0.016 0.000 1.157 125 L CA -0.332 54.511 54.840 0.005 0.000 0.889 125 L CB 0.227 42.288 42.059 0.004 0.000 1.158 125 L HN 0.946 nan 8.230 nan 0.000 0.473 126 C N 0.739 120.053 119.300 0.024 0.000 3.188 126 C HA 0.389 2.787 4.460 -3.437 0.000 0.315 126 C C 0.529 175.560 174.990 0.068 0.000 1.285 126 C CA -0.872 58.169 59.018 0.039 0.000 1.729 126 C CB -0.421 27.337 27.740 0.031 0.000 2.257 126 C HN 0.806 nan 8.230 nan 0.000 0.645 127 C N 1.750 121.086 119.300 0.059 0.000 3.090 127 C HA 0.738 3.136 4.460 -3.437 0.000 0.347 127 C C -0.953 174.056 174.990 0.032 0.000 1.147 127 C CA 0.020 59.078 59.018 0.067 0.000 1.305 127 C CB 0.911 28.727 27.740 0.127 0.000 1.692 127 C HN 0.928 nan 8.230 nan 0.000 0.506 128 V N 2.811 122.727 119.914 0.003 0.000 2.789 128 V HA 0.985 3.043 4.120 -3.437 0.000 0.311 128 V C -0.445 175.644 176.094 -0.007 0.000 1.073 128 V CA -0.116 62.187 62.300 0.006 0.000 0.921 128 V CB 1.481 33.304 31.823 0.001 0.000 1.009 128 V HN 1.206 nan 8.190 nan 0.000 0.426 129 S N 3.324 119.035 115.700 0.018 0.000 2.556 129 S HA 0.775 3.182 4.470 -3.437 0.000 0.271 129 S C -1.083 173.547 174.600 0.049 0.000 1.135 129 S CA -0.892 57.321 58.200 0.021 0.000 0.858 129 S CB 2.347 65.565 63.200 0.029 0.000 1.114 129 S HN 1.150 nan 8.310 nan 0.000 0.468 130 R N 2.137 122.666 120.500 0.048 0.000 2.561 130 R HA 0.706 2.983 4.340 -3.437 0.000 0.297 130 R C -1.857 174.492 176.300 0.082 0.000 0.969 130 R CA -0.742 55.401 56.100 0.072 0.000 0.879 130 R CB 1.440 31.769 30.300 0.047 0.000 1.178 130 R HN 0.614 nan 8.270 nan 0.000 0.445 131 L N 2.669 123.969 121.223 0.129 0.000 2.346 131 L HA 0.560 2.838 4.340 -3.437 0.000 0.276 131 L C -1.180 175.784 176.870 0.156 0.000 1.006 131 L CA 0.110 55.027 54.840 0.130 0.000 0.817 131 L CB 2.421 44.561 42.059 0.135 0.000 1.272 131 L HN 0.590 nan 8.230 nan 0.000 0.421 132 T N 6.190 120.811 114.554 0.112 0.000 2.779 132 T HA 0.638 2.926 4.350 -3.437 0.000 0.280 132 T C -0.428 174.335 174.700 0.105 0.000 0.987 132 T CA -0.283 61.881 62.100 0.107 0.000 0.966 132 T CB 0.727 69.635 68.868 0.066 0.000 0.933 132 T HN 0.457 nan 8.240 nan 0.000 0.442 133 L N 1.966 123.269 121.223 0.133 0.000 2.342 133 L HA 0.609 2.887 4.340 -3.437 0.000 0.271 133 L C 0.218 177.141 176.870 0.088 0.000 1.008 133 L CA -0.935 53.970 54.840 0.109 0.000 0.818 133 L CB 2.108 44.254 42.059 0.144 0.000 1.296 133 L HN 0.525 nan 8.230 nan 0.000 0.427 134 S N 0.974 116.711 115.700 0.062 0.000 2.541 134 S HA 0.546 2.954 4.470 -3.437 0.000 0.283 134 S C -0.321 174.310 174.600 0.051 0.000 1.196 134 S CA -0.571 57.659 58.200 0.050 0.000 1.062 134 S CB 1.932 65.153 63.200 0.035 0.000 1.009 134 S HN 0.266 nan 8.310 nan 0.000 0.502 135 V N 4.190 124.133 119.914 0.049 0.000 2.394 135 V HA 0.574 2.632 4.120 -3.437 0.000 0.282 135 V C -0.386 175.728 176.094 0.034 0.000 1.031 135 V CA -0.486 61.843 62.300 0.048 0.000 0.881 135 V CB 1.050 32.906 31.823 0.055 0.000 0.982 135 V HN 0.738 nan 8.190 nan 0.000 0.451 136 I N 4.310 124.897 120.570 0.028 0.000 2.894 136 I HA 0.515 2.623 4.170 -3.437 0.000 0.302 136 I C -0.491 175.637 176.117 0.018 0.000 1.188 136 I CA -0.583 60.730 61.300 0.021 0.000 1.014 136 I CB 2.623 40.633 38.000 0.016 0.000 1.242 136 I HN 0.540 nan 8.210 nan 0.000 0.430 137 N N 6.759 125.468 118.700 0.015 0.000 2.420 137 N HA 0.303 2.981 4.740 -3.437 0.000 0.262 137 N C -0.540 174.975 175.510 0.009 0.000 1.144 137 N CA -0.299 52.759 53.050 0.013 0.000 0.952 137 N CB 0.557 39.051 38.487 0.012 0.000 1.081 137 N HN 0.430 nan 8.380 nan 0.000 0.480 138 L N 0.000 121.228 121.223 0.008 0.000 2.949 138 L HA 0.000 2.278 4.340 -3.437 0.000 0.249 138 L CA 0.000 54.843 54.840 0.004 0.000 0.813 138 L CB 0.000 42.060 42.059 0.002 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502