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 1ira_1_X DATA FIRST_RESID 7 DATA SEQUENCE SSKMQAFRIW DVNQKTFYLR NNQLVAGYLQ GPNVNLEEKI DVVPIEPHAL DATA SEQUENCE FLGIHGGKMC LScVKSGDET RLQLEAVNIT DLSENRKQDK RFAFIRSDSG DATA SEQUENCE PTTSFESAAc PGWFLCTAME ADQPVSLTNM PDEGVMVTKF YFQED 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 0.000 174.639 174.600 0.065 0.000 1.055 7 S CA 0.000 58.261 58.200 0.101 0.000 1.107 7 S CB 0.000 63.277 63.200 0.129 0.000 0.593 8 S N 0.243 115.984 115.700 0.067 0.000 2.440 8 S HA 0.567 5.038 4.470 0.001 0.000 0.194 8 S C 0.566 175.195 174.600 0.048 0.000 0.952 8 S CA 0.591 58.820 58.200 0.049 0.000 0.898 8 S CB 0.046 63.274 63.200 0.047 0.000 0.875 8 S HN 0.474 nan 8.310 nan 0.000 0.581 9 K N 0.771 121.206 120.400 0.057 0.000 2.439 9 K HA 0.570 4.890 4.320 0.001 0.000 0.260 9 K C -1.011 175.636 176.600 0.077 0.000 1.032 9 K CA -0.919 55.401 56.287 0.056 0.000 0.882 9 K CB 2.163 34.691 32.500 0.047 0.000 1.420 9 K HN 0.686 nan 8.250 nan 0.000 0.455 10 M N -0.137 119.510 119.600 0.077 0.000 2.716 10 M HA 0.563 5.044 4.480 0.001 0.000 0.307 10 M C -1.089 175.276 176.300 0.109 0.000 1.223 10 M CA -0.692 54.669 55.300 0.103 0.000 0.871 10 M CB 2.327 34.983 32.600 0.093 0.000 1.739 10 M HN 0.373 nan 8.290 nan 0.000 0.475 11 Q N 1.097 120.993 119.800 0.160 0.000 2.331 11 Q HA 0.811 5.151 4.340 0.001 0.000 0.272 11 Q C -1.658 174.482 176.000 0.232 0.000 1.062 11 Q CA -1.092 54.807 55.803 0.160 0.000 0.806 11 Q CB 2.126 30.964 28.738 0.166 0.000 1.312 11 Q HN 0.916 nan 8.270 nan 0.000 0.431 12 A N 2.776 125.666 122.820 0.116 0.000 2.409 12 A HA 0.638 4.958 4.320 0.001 0.000 0.262 12 A C -1.236 176.378 177.584 0.050 0.000 1.113 12 A CA -0.061 52.049 52.037 0.121 0.000 0.790 12 A CB 0.027 19.060 19.000 0.054 0.000 1.046 12 A HN 0.572 nan 8.150 nan 0.000 0.496 13 F N 0.702 120.589 119.950 -0.105 0.000 2.579 13 F HA 0.562 5.089 4.527 0.001 0.000 0.324 13 F C 0.740 176.492 175.800 -0.081 0.000 1.058 13 F CA -0.439 57.414 58.000 -0.245 0.000 0.944 13 F CB 2.128 40.679 39.000 -0.749 0.000 1.245 13 F HN 0.536 nan 8.300 nan 0.000 0.477 14 R N 2.219 122.804 120.500 0.141 0.000 2.532 14 R HA 0.749 5.090 4.340 0.001 0.000 0.295 14 R C -1.323 175.225 176.300 0.412 0.000 0.968 14 R CA -0.878 55.381 56.100 0.265 0.000 0.916 14 R CB 2.398 32.873 30.300 0.292 0.000 1.124 14 R HN 0.681 nan 8.270 nan 0.000 0.463 15 I N 2.349 123.158 120.570 0.398 0.000 2.722 15 I HA 0.547 4.718 4.170 0.001 0.000 0.295 15 I C -1.966 174.343 176.117 0.319 0.000 1.161 15 I CA -0.668 60.820 61.300 0.313 0.000 1.032 15 I CB 1.850 39.882 38.000 0.052 0.000 1.244 15 I HN 0.859 nan 8.210 nan 0.000 0.421 16 W N 6.086 127.437 121.300 0.086 0.000 3.953 16 W HA 0.468 5.128 4.660 0.001 0.000 0.286 16 W C -1.627 175.077 176.519 0.308 0.000 1.256 16 W CA -0.800 56.602 57.345 0.097 0.000 1.244 16 W CB -0.123 29.384 29.460 0.080 0.000 1.262 16 W HN 0.564 nan 8.180 nan 0.000 0.522 17 D N 1.187 121.792 120.400 0.341 0.000 2.372 17 D HA 0.129 4.770 4.640 0.001 0.000 0.243 17 D C 1.442 177.844 176.300 0.169 0.000 1.297 17 D CA 0.259 54.270 54.000 0.018 0.000 0.958 17 D CB 0.469 41.131 40.800 -0.230 0.000 1.114 17 D HN 0.771 nan 8.370 nan 0.000 0.496 18 V N -2.555 117.385 119.914 0.043 0.000 2.867 18 V HA -0.138 3.983 4.120 0.001 0.000 0.260 18 V C 0.784 177.019 176.094 0.236 0.000 1.099 18 V CA 1.267 63.702 62.300 0.225 0.000 1.122 18 V CB -0.988 30.864 31.823 0.047 0.000 0.708 18 V HN 0.388 nan 8.190 nan 0.000 0.490 19 N N 0.466 119.277 118.700 0.186 0.000 2.295 19 N HA 0.131 4.872 4.740 0.001 0.000 0.221 19 N C 0.641 176.353 175.510 0.336 0.000 1.129 19 N CA 0.206 53.391 53.050 0.225 0.000 0.836 19 N CB 0.210 38.805 38.487 0.180 0.000 1.040 19 N HN 0.548 nan 8.380 nan 0.000 0.494 20 Q N -1.336 118.693 119.800 0.381 0.000 2.348 20 Q HA -0.228 4.112 4.340 0.001 0.000 0.221 20 Q C -0.529 175.647 176.000 0.292 0.000 0.735 20 Q CA 1.051 57.100 55.803 0.410 0.000 1.351 20 Q CB -1.824 27.111 28.738 0.328 0.000 1.640 20 Q HN 0.525 nan 8.270 nan 0.000 0.667 21 K N 1.609 122.092 120.400 0.138 0.000 2.326 21 K HA 0.323 4.643 4.320 0.001 0.000 0.275 21 K C 0.845 177.546 176.600 0.168 0.000 1.018 21 K CA 0.669 56.900 56.287 -0.092 0.000 0.962 21 K CB 0.616 33.047 32.500 -0.116 0.000 0.953 21 K HN 0.262 nan 8.250 nan 0.000 0.475 22 T N -1.450 113.208 114.554 0.174 0.000 2.927 22 T HA 0.554 4.904 4.350 0.001 0.000 0.286 22 T C -0.442 174.540 174.700 0.469 0.000 1.040 22 T CA -0.875 61.369 62.100 0.240 0.000 1.010 22 T CB 0.605 69.585 68.868 0.187 0.000 1.177 22 T HN 0.133 nan 8.240 nan 0.000 0.546 23 F N 1.678 121.735 119.950 0.178 0.000 2.422 23 F HA 0.707 5.235 4.527 0.001 0.000 0.333 23 F C -0.115 175.784 175.800 0.165 0.000 1.095 23 F CA -1.711 56.338 58.000 0.082 0.000 1.038 23 F CB 0.981 39.998 39.000 0.027 0.000 1.156 23 F HN 0.830 nan 8.300 nan 0.000 0.483 24 Y N -0.414 119.999 120.300 0.189 0.000 2.656 24 Y HA 0.680 5.230 4.550 0.001 0.000 0.334 24 Y C -2.122 173.807 175.900 0.048 0.000 1.179 24 Y CA -1.702 56.462 58.100 0.107 0.000 1.050 24 Y CB 0.914 39.431 38.460 0.095 0.000 1.308 24 Y HN 0.364 nan 8.280 nan 0.000 0.456 25 L N 3.357 124.696 121.223 0.193 0.000 2.292 25 L HA 0.587 4.927 4.340 0.001 0.000 0.284 25 L C -0.113 176.847 176.870 0.150 0.000 1.065 25 L CA -0.591 54.298 54.840 0.081 0.000 0.806 25 L CB 1.417 43.536 42.059 0.100 0.000 1.175 25 L HN 0.764 nan 8.230 nan 0.000 0.431 26 R N 3.643 124.164 120.500 0.036 0.000 2.422 26 R HA 0.214 4.554 4.340 0.001 0.000 0.307 26 R C -0.200 176.120 176.300 0.033 0.000 1.004 26 R CA -0.520 55.626 56.100 0.076 0.000 0.882 26 R CB 0.559 30.891 30.300 0.054 0.000 1.164 26 R HN 0.699 nan 8.270 nan 0.000 0.489 27 N N 3.022 121.752 118.700 0.050 0.000 2.738 27 N HA -0.270 4.471 4.740 0.001 0.000 0.249 27 N C -0.806 174.717 175.510 0.021 0.000 1.047 27 N CA 1.344 54.414 53.050 0.033 0.000 0.707 27 N CB -1.169 37.331 38.487 0.023 0.000 0.937 27 N HN 0.995 nan 8.380 nan 0.000 0.545 28 N N -1.165 117.554 118.700 0.032 0.000 2.708 28 N HA -0.290 4.451 4.740 0.001 0.000 0.249 28 N C -0.948 174.558 175.510 -0.008 0.000 1.097 28 N CA 1.738 54.804 53.050 0.025 0.000 0.710 28 N CB -0.542 37.963 38.487 0.030 0.000 1.032 28 N HN 0.783 nan 8.380 nan 0.000 0.551 29 Q N 0.179 119.960 119.800 -0.031 0.000 2.292 29 Q HA 0.434 4.774 4.340 0.001 0.000 0.270 29 Q C -1.247 174.676 176.000 -0.129 0.000 1.024 29 Q CA -0.968 54.793 55.803 -0.071 0.000 0.768 29 Q CB 0.873 29.574 28.738 -0.062 0.000 1.250 29 Q HN 0.282 nan 8.270 nan 0.000 0.447 30 L N 5.137 126.257 121.223 -0.172 0.000 2.477 30 L HA 0.253 4.594 4.340 0.001 0.000 0.272 30 L C -0.744 175.908 176.870 -0.364 0.000 1.157 30 L CA 0.539 55.216 54.840 -0.272 0.000 0.889 30 L CB 0.795 42.669 42.059 -0.308 0.000 1.158 30 L HN 0.495 nan 8.230 nan 0.000 0.473 31 V N 2.236 121.865 119.914 -0.475 0.000 3.102 31 V HA 1.009 5.130 4.120 0.001 0.000 0.312 31 V C -0.409 175.367 176.094 -0.530 0.000 1.135 31 V CA -0.681 61.322 62.300 -0.495 0.000 1.022 31 V CB 1.508 33.040 31.823 -0.485 0.000 1.056 31 V HN 0.945 nan 8.190 nan 0.000 0.436 32 A N 0.744 123.394 122.820 -0.283 0.000 2.331 32 A HA 1.058 5.378 4.320 0.001 0.000 0.320 32 A C 0.174 177.765 177.584 0.011 0.000 1.138 32 A CA 0.118 52.152 52.037 -0.006 0.000 0.790 32 A CB 1.116 20.212 19.000 0.159 0.000 1.206 32 A HN 2.251 nan 8.150 nan 0.000 0.470 33 G N -0.071 108.810 108.800 0.136 0.000 2.561 33 G HA2 0.533 4.494 3.960 0.001 0.000 0.310 33 G HA3 0.533 4.494 3.960 0.001 0.000 0.310 33 G C -1.960 172.875 174.900 -0.107 0.000 1.292 33 G CA -0.494 44.650 45.100 0.072 0.000 0.811 33 G HN 0.503 nan 8.290 nan 0.000 0.482 34 Y N 0.065 120.487 120.300 0.203 0.000 2.331 34 Y HA 0.648 5.198 4.550 0.001 0.000 0.338 34 Y C 0.410 176.335 175.900 0.041 0.000 0.992 34 Y CA -0.607 57.560 58.100 0.113 0.000 1.121 34 Y CB 1.699 40.205 38.460 0.077 0.000 1.184 34 Y HN 0.208 nan 8.280 nan 0.000 0.469 35 L N 4.047 125.350 121.223 0.133 0.000 2.317 35 L HA 0.503 4.843 4.340 0.001 0.000 0.281 35 L C -0.257 176.628 176.870 0.024 0.000 1.024 35 L CA -0.811 54.036 54.840 0.013 0.000 0.810 35 L CB 1.574 43.611 42.059 -0.038 0.000 1.240 35 L HN 0.577 nan 8.230 nan 0.000 0.427 36 Q N 0.651 120.449 119.800 -0.003 0.000 2.193 36 Q HA 0.306 4.647 4.340 0.001 0.000 0.246 36 Q C 1.180 177.169 176.000 -0.018 0.000 0.959 36 Q CA -0.085 55.715 55.803 -0.005 0.000 0.904 36 Q CB 1.579 30.314 28.738 -0.005 0.000 1.238 36 Q HN 0.801 nan 8.270 nan 0.000 0.469 37 G N 2.125 110.914 108.800 -0.018 0.000 2.843 37 G HA2 -0.304 3.656 3.960 0.001 0.000 0.232 37 G HA3 -0.304 3.656 3.960 0.001 0.000 0.232 37 G C -0.770 174.118 174.900 -0.021 0.000 1.186 37 G CA 1.457 46.545 45.100 -0.020 0.000 0.766 37 G HN 0.617 nan 8.290 nan 0.000 0.647 38 P HA -0.083 nan 4.420 nan 0.000 0.216 38 P C 1.086 178.370 177.300 -0.026 0.000 1.153 38 P CA 1.353 64.441 63.100 -0.020 0.000 0.848 38 P CB -0.204 31.485 31.700 -0.018 0.000 0.787 39 N N -0.155 118.522 118.700 -0.038 0.000 2.521 39 N HA -0.036 4.704 4.740 0.001 0.000 0.188 39 N C 1.734 177.214 175.510 -0.051 0.000 1.146 39 N CA 0.107 53.121 53.050 -0.060 0.000 0.893 39 N CB -0.383 38.041 38.487 -0.104 0.000 0.975 39 N HN 0.023 nan 8.380 nan 0.000 0.451 40 V N 1.764 121.660 119.914 -0.031 0.000 2.568 40 V HA -0.234 3.886 4.120 0.001 0.000 0.253 40 V C 1.268 177.361 176.094 -0.002 0.000 1.072 40 V CA 1.653 63.942 62.300 -0.018 0.000 1.084 40 V CB -0.404 31.407 31.823 -0.021 0.000 0.676 40 V HN 0.209 nan 8.190 nan 0.000 0.469 41 N N -0.185 118.515 118.700 0.000 0.000 2.512 41 N HA -0.026 4.714 4.740 0.001 0.000 0.183 41 N C 1.051 176.585 175.510 0.040 0.000 1.073 41 N CA 0.704 53.765 53.050 0.017 0.000 0.911 41 N CB -0.231 38.263 38.487 0.012 0.000 0.964 41 N HN 0.381 nan 8.380 nan 0.000 0.447 42 L N 0.705 121.947 121.223 0.031 0.000 2.599 42 L HA 0.108 4.449 4.340 0.001 0.000 0.230 42 L C 0.799 177.751 176.870 0.137 0.000 1.141 42 L CA 0.303 55.185 54.840 0.069 0.000 0.877 42 L CB -0.509 41.553 42.059 0.005 0.000 1.009 42 L HN 0.161 nan 8.230 nan 0.000 0.447 43 E N 1.209 121.478 120.200 0.115 0.000 2.376 43 E HA 0.001 4.351 4.350 0.001 0.000 0.266 43 E C -0.374 176.324 176.600 0.164 0.000 1.009 43 E CA -0.193 56.301 56.400 0.156 0.000 0.902 43 E CB 0.610 30.371 29.700 0.102 0.000 0.972 43 E HN 0.070 nan 8.360 nan 0.000 0.439 44 E N 3.938 124.256 120.200 0.197 0.000 2.174 44 E HA 0.215 4.566 4.350 0.001 0.000 0.282 44 E C -0.624 176.066 176.600 0.150 0.000 0.992 44 E CA -0.335 56.161 56.400 0.160 0.000 0.803 44 E CB 1.426 31.210 29.700 0.140 0.000 1.090 44 E HN 0.373 nan 8.360 nan 0.000 0.396 45 K N 2.038 122.516 120.400 0.130 0.000 2.098 45 K HA 0.435 4.755 4.320 0.001 0.000 0.261 45 K C 0.049 176.735 176.600 0.142 0.000 0.987 45 K CA -0.842 55.526 56.287 0.136 0.000 0.916 45 K CB 1.219 33.788 32.500 0.115 0.000 1.039 45 K HN 0.296 nan 8.250 nan 0.000 0.455 46 I N 2.625 123.308 120.570 0.188 0.000 2.312 46 I HA 0.120 4.291 4.170 0.001 0.000 0.290 46 I C -0.162 176.076 176.117 0.202 0.000 1.008 46 I CA -0.334 61.080 61.300 0.189 0.000 1.226 46 I CB 1.019 39.183 38.000 0.274 0.000 1.371 46 I HN 0.460 nan 8.210 nan 0.000 0.468 47 D N 6.580 127.068 120.400 0.147 0.000 2.277 47 D HA 0.357 4.998 4.640 0.001 0.000 0.249 47 D C -0.045 176.342 176.300 0.146 0.000 1.134 47 D CA 0.023 54.114 54.000 0.151 0.000 0.863 47 D CB 2.654 43.519 40.800 0.107 0.000 1.143 47 D HN 0.349 nan 8.370 nan 0.000 0.458 48 V N -0.138 119.877 119.914 0.168 0.000 2.769 48 V HA 0.697 4.818 4.120 0.001 0.000 0.312 48 V C -0.537 175.654 176.094 0.161 0.000 1.061 48 V CA -0.742 61.641 62.300 0.138 0.000 0.931 48 V CB 2.163 33.999 31.823 0.021 0.000 1.010 48 V HN 0.192 nan 8.190 nan 0.000 0.433 49 V N 5.123 125.150 119.914 0.189 0.000 2.443 49 V HA 0.494 4.615 4.120 0.001 0.000 0.293 49 V C -2.403 173.779 176.094 0.146 0.000 1.021 49 V CA -1.495 60.923 62.300 0.197 0.000 0.848 49 V CB 2.234 34.224 31.823 0.279 0.000 0.998 49 V HN 0.951 nan 8.190 nan 0.000 0.424 50 P HA 0.316 nan 4.420 nan 0.000 0.276 50 P C 0.605 177.900 177.300 -0.007 0.000 1.243 50 P CA 0.070 63.186 63.100 0.027 0.000 0.768 50 P CB 1.659 33.383 31.700 0.040 0.000 0.856 51 I N 2.272 122.779 120.570 -0.104 0.000 2.272 51 I HA 0.001 4.171 4.170 0.001 0.000 0.235 51 I C 1.110 177.195 176.117 -0.054 0.000 1.071 51 I CA 1.224 62.451 61.300 -0.122 0.000 1.374 51 I CB -0.067 37.765 38.000 -0.281 0.000 1.121 51 I HN 0.364 nan 8.210 nan 0.000 0.420 52 E N 0.176 120.341 120.200 -0.059 0.000 2.433 52 E HA 0.329 4.679 4.350 0.001 0.000 0.273 52 E C -2.523 174.055 176.600 -0.037 0.000 0.950 52 E CA -2.107 54.275 56.400 -0.030 0.000 0.796 52 E CB 1.480 31.169 29.700 -0.018 0.000 1.330 52 E HN -0.059 nan 8.360 nan 0.000 0.455 53 P HA -0.042 nan 4.420 nan 0.000 0.264 53 P C -0.721 176.515 177.300 -0.107 0.000 1.193 53 P CA 0.794 63.801 63.100 -0.154 0.000 0.763 53 P CB 0.178 31.772 31.700 -0.176 0.000 0.810 54 H N -0.793 118.283 119.070 0.010 0.000 3.428 54 H HA -0.127 4.429 4.556 0.001 0.000 0.204 54 H C 0.100 175.427 175.328 -0.002 0.000 1.078 54 H CA 0.955 57.005 56.048 0.003 0.000 1.183 54 H CB -1.902 27.857 29.762 -0.006 0.000 1.132 54 H HN 0.728 nan 8.280 nan 0.000 0.323 55 A N 0.623 123.475 122.820 0.054 0.000 2.374 55 A HA 0.724 5.044 4.320 0.001 0.000 0.305 55 A C -0.846 176.696 177.584 -0.070 0.000 1.053 55 A CA -0.523 51.509 52.037 -0.008 0.000 0.726 55 A CB 1.331 20.297 19.000 -0.056 0.000 1.229 55 A HN 0.348 nan 8.150 nan 0.000 0.431 56 L N -0.969 120.207 121.223 -0.078 0.000 2.671 56 L HA 0.818 5.158 4.340 0.001 0.000 0.259 56 L C -1.247 175.571 176.870 -0.087 0.000 1.021 56 L CA -0.864 53.907 54.840 -0.114 0.000 0.871 56 L CB 0.310 42.390 42.059 0.035 0.000 1.472 56 L HN 0.389 nan 8.230 nan 0.000 0.410 57 F N 1.439 121.468 119.950 0.131 0.000 2.404 57 F HA 0.758 5.285 4.527 0.001 0.000 0.339 57 F C -0.022 175.854 175.800 0.126 0.000 1.105 57 F CA -0.619 57.472 58.000 0.152 0.000 1.087 57 F CB 1.471 40.525 39.000 0.089 0.000 1.143 57 F HN 0.270 nan 8.300 nan 0.000 0.491 58 L N 2.632 124.072 121.223 0.361 0.000 2.329 58 L HA 0.892 5.232 4.340 0.001 0.000 0.279 58 L C 0.254 177.193 176.870 0.114 0.000 1.014 58 L CA -0.530 54.386 54.840 0.126 0.000 0.814 58 L CB 1.710 43.684 42.059 -0.142 0.000 1.257 58 L HN 0.786 nan 8.230 nan 0.000 0.424 59 G N 2.589 111.424 108.800 0.059 0.000 2.649 59 G HA2 0.754 4.714 3.960 0.001 0.000 0.290 59 G HA3 0.754 4.714 3.960 0.001 0.000 0.290 59 G C -1.465 173.446 174.900 0.019 0.000 1.426 59 G CA -0.554 44.563 45.100 0.029 0.000 0.794 59 G HN 0.633 nan 8.290 nan 0.000 0.483 60 I N -4.250 116.312 120.570 -0.013 0.000 3.174 60 I HA 0.694 4.864 4.170 0.001 0.000 0.313 60 I C -0.082 176.045 176.117 0.016 0.000 1.155 60 I CA -1.271 60.002 61.300 -0.046 0.000 0.977 60 I CB 1.996 39.882 38.000 -0.190 0.000 1.248 60 I HN 0.866 nan 8.210 nan 0.000 0.453 61 H N 1.680 120.778 119.070 0.046 0.000 2.765 61 H HA -0.102 4.454 4.556 0.001 0.000 0.332 61 H C 1.062 176.404 175.328 0.023 0.000 1.180 61 H CA 0.541 56.609 56.048 0.034 0.000 1.142 61 H CB -1.183 28.595 29.762 0.026 0.000 1.576 61 H HN 1.365 nan 8.280 nan 0.000 0.420 62 G N 0.079 108.962 108.800 0.140 0.000 2.258 62 G HA2 -0.140 3.820 3.960 0.001 0.000 0.274 62 G HA3 -0.140 3.820 3.960 0.001 0.000 0.274 62 G C 1.191 176.125 174.900 0.058 0.000 1.021 62 G CA 1.211 46.360 45.100 0.082 0.000 0.798 62 G HN 1.806 nan 8.290 nan 0.000 0.507 63 G N -1.271 107.563 108.800 0.057 0.000 2.160 63 G HA2 -0.291 3.669 3.960 0.001 0.000 0.251 63 G HA3 -0.291 3.669 3.960 0.001 0.000 0.251 63 G C 1.175 176.068 174.900 -0.013 0.000 1.008 63 G CA 1.286 46.395 45.100 0.015 0.000 0.724 63 G HN 0.736 nan 8.290 nan 0.000 0.514 64 K N -0.866 119.549 120.400 0.025 0.000 2.228 64 K HA 0.242 4.562 4.320 0.001 0.000 0.202 64 K C 1.339 177.933 176.600 -0.010 0.000 1.051 64 K CA 0.885 57.179 56.287 0.011 0.000 0.960 64 K CB 0.108 32.639 32.500 0.051 0.000 0.743 64 K HN 0.566 nan 8.250 nan 0.000 0.458 65 M N 0.129 119.731 119.600 0.002 0.000 2.326 65 M HA 0.220 4.700 4.480 0.001 0.000 0.306 65 M C -1.098 175.180 176.300 -0.038 0.000 1.054 65 M CA -0.595 54.696 55.300 -0.016 0.000 0.922 65 M CB 2.472 35.083 32.600 0.018 0.000 1.632 65 M HN -0.160 nan 8.290 nan 0.000 0.436 66 C N 2.944 122.211 119.300 -0.055 0.000 2.493 66 C HA 0.682 5.143 4.460 0.001 0.000 0.326 66 C C -0.242 174.886 174.990 0.229 0.000 1.200 66 C CA -0.948 58.070 59.018 -0.001 0.000 1.739 66 C CB 1.305 28.857 27.740 -0.313 0.000 2.300 66 C HN 0.655 nan 8.230 nan 0.000 0.500 67 L N 3.160 124.541 121.223 0.263 0.000 2.371 67 L HA 0.576 4.916 4.340 0.001 0.000 0.272 67 L C 0.677 177.816 176.870 0.449 0.000 1.124 67 L CA 1.065 56.067 54.840 0.271 0.000 0.816 67 L CB 0.795 42.929 42.059 0.126 0.000 1.129 67 L HN 0.956 nan 8.230 nan 0.000 0.448 68 S N 0.831 116.666 115.700 0.225 0.000 2.596 68 S HA 0.571 5.042 4.470 0.001 0.000 0.270 68 S C -1.141 173.408 174.600 -0.084 0.000 1.155 68 S CA -0.985 57.182 58.200 -0.055 0.000 0.827 68 S CB 1.393 64.276 63.200 -0.528 0.000 1.130 68 S HN 0.698 nan 8.310 nan 0.000 0.467 69 c N 2.962 121.430 118.600 -0.220 0.000 2.298 69 c HA 0.880 5.451 4.570 0.001 0.000 0.323 69 c C -0.276 173.657 174.090 -0.262 0.000 1.284 69 c CA 0.149 56.353 56.329 -0.209 0.000 1.577 69 c CB -0.643 41.730 42.510 -0.228 0.000 2.249 69 c HN 1.186 nan 8.230 nan 0.000 0.497 70 V N 4.022 123.795 119.914 -0.235 0.000 2.823 70 V HA 0.695 4.815 4.120 0.001 0.000 0.312 70 V C -1.000 174.956 176.094 -0.230 0.000 1.072 70 V CA -0.727 61.441 62.300 -0.219 0.000 0.937 70 V CB 1.782 33.500 31.823 -0.175 0.000 1.013 70 V HN 0.840 nan 8.190 nan 0.000 0.430 71 K N 2.098 122.373 120.400 -0.207 0.000 2.358 71 K HA 0.539 4.860 4.320 0.001 0.000 0.260 71 K C -0.603 175.916 176.600 -0.137 0.000 0.956 71 K CA -0.354 55.812 56.287 -0.202 0.000 0.834 71 K CB 1.963 34.335 32.500 -0.213 0.000 1.102 71 K HN 0.747 nan 8.250 nan 0.000 0.431 72 S N 2.352 117.981 115.700 -0.118 0.000 2.592 72 S HA 0.372 4.842 4.470 0.001 0.000 0.305 72 S C 1.002 175.562 174.600 -0.066 0.000 1.118 72 S CA 0.652 58.803 58.200 -0.081 0.000 1.075 72 S CB -0.273 62.885 63.200 -0.069 0.000 1.107 72 S HN 0.920 nan 8.310 nan 0.000 0.503 73 G N 3.624 112.389 108.800 -0.058 0.000 5.452 73 G HA2 -0.398 3.562 3.960 0.001 0.000 0.310 73 G HA3 -0.398 3.562 3.960 0.001 0.000 0.310 73 G C 0.512 175.387 174.900 -0.041 0.000 1.392 73 G CA 1.048 46.123 45.100 -0.042 0.000 0.942 73 G HN 1.044 nan 8.290 nan 0.000 0.776 74 D N 0.346 120.721 120.400 -0.041 0.000 2.410 74 D HA 0.463 5.104 4.640 0.001 0.000 0.275 74 D C 0.704 176.971 176.300 -0.055 0.000 1.152 74 D CA 1.071 55.055 54.000 -0.028 0.000 0.825 74 D CB 0.111 40.917 40.800 0.010 0.000 1.312 74 D HN 0.726 nan 8.370 nan 0.000 0.532 75 E N 1.644 121.799 120.200 -0.076 0.000 2.029 75 E HA 0.276 4.627 4.350 0.001 0.000 0.276 75 E C -0.594 175.876 176.600 -0.216 0.000 1.163 75 E CA -0.117 56.222 56.400 -0.103 0.000 0.909 75 E CB 0.165 29.824 29.700 -0.068 0.000 1.046 75 E HN 0.242 nan 8.360 nan 0.000 0.406 76 T N 5.745 120.063 114.554 -0.393 0.000 2.794 76 T HA 0.282 4.633 4.350 0.001 0.000 0.296 76 T C -0.059 174.360 174.700 -0.468 0.000 0.949 76 T CA -0.349 61.353 62.100 -0.665 0.000 1.101 76 T CB 0.425 68.326 68.868 -1.612 0.000 0.905 76 T HN 0.517 nan 8.240 nan 0.000 0.516 77 R N 2.071 122.380 120.500 -0.318 0.000 2.740 77 R HA 0.748 5.089 4.340 0.001 0.000 0.273 77 R C -1.654 174.565 176.300 -0.135 0.000 0.998 77 R CA -1.146 54.847 56.100 -0.178 0.000 0.900 77 R CB 1.002 31.229 30.300 -0.121 0.000 1.223 77 R HN 0.413 nan 8.270 nan 0.000 0.466 78 L N 1.702 122.882 121.223 -0.071 0.000 2.357 78 L HA 0.439 4.780 4.340 0.001 0.000 0.273 78 L C -0.897 175.946 176.870 -0.046 0.000 1.080 78 L CA 0.335 55.154 54.840 -0.035 0.000 0.803 78 L CB 1.362 43.411 42.059 -0.016 0.000 1.174 78 L HN 0.917 nan 8.230 nan 0.000 0.443 79 Q N 3.404 123.189 119.800 -0.026 0.000 2.527 79 Q HA 0.502 4.843 4.340 0.001 0.000 0.280 79 Q C -2.010 174.004 176.000 0.024 0.000 0.977 79 Q CA -0.903 54.888 55.803 -0.020 0.000 0.837 79 Q CB 1.225 29.943 28.738 -0.032 0.000 1.454 79 Q HN 0.581 nan 8.270 nan 0.000 0.387 80 L N 1.591 122.826 121.223 0.020 0.000 2.307 80 L HA 0.545 4.885 4.340 0.001 0.000 0.282 80 L C -0.296 176.620 176.870 0.077 0.000 1.051 80 L CA -0.349 54.521 54.840 0.049 0.000 0.804 80 L CB 1.428 43.490 42.059 0.005 0.000 1.197 80 L HN 0.693 nan 8.230 nan 0.000 0.431 81 E N 1.635 121.914 120.200 0.133 0.000 2.288 81 E HA 0.490 4.841 4.350 0.001 0.000 0.268 81 E C -0.857 175.775 176.600 0.052 0.000 0.885 81 E CA -0.945 55.533 56.400 0.130 0.000 0.767 81 E CB 2.274 32.145 29.700 0.285 0.000 1.220 81 E HN 0.632 nan 8.360 nan 0.000 0.427 82 A N 2.287 125.124 122.820 0.028 0.000 2.915 82 A HA 0.385 4.705 4.320 0.001 0.000 0.292 82 A C -0.206 177.349 177.584 -0.048 0.000 1.632 82 A CA -0.327 51.707 52.037 -0.005 0.000 1.337 82 A CB -0.871 18.134 19.000 0.007 0.000 1.111 82 A HN 0.307 nan 8.150 nan 0.000 0.569 83 V N 0.268 120.109 119.914 -0.122 0.000 2.733 83 V HA 0.466 4.587 4.120 0.001 0.000 0.306 83 V C -0.456 175.497 176.094 -0.235 0.000 1.084 83 V CA -1.319 60.856 62.300 -0.207 0.000 0.905 83 V CB 1.724 33.320 31.823 -0.378 0.000 1.010 83 V HN 0.582 nan 8.190 nan 0.000 0.424 84 N N 2.931 121.522 118.700 -0.181 0.000 2.475 84 N HA 0.185 4.925 4.740 0.001 0.000 0.267 84 N C 1.010 176.386 175.510 -0.224 0.000 1.169 84 N CA 0.168 53.126 53.050 -0.153 0.000 0.947 84 N CB 1.391 39.819 38.487 -0.099 0.000 1.061 84 N HN 1.015 nan 8.380 nan 0.000 0.466 85 I N 3.150 123.599 120.570 -0.202 0.000 2.315 85 I HA -0.344 3.826 4.170 0.001 0.000 0.251 85 I C 1.866 177.857 176.117 -0.210 0.000 1.125 85 I CA 1.624 62.782 61.300 -0.236 0.000 1.392 85 I CB -0.006 37.936 38.000 -0.097 0.000 1.065 85 I HN 0.705 nan 8.210 nan 0.000 0.424 86 T N -2.781 111.701 114.554 -0.119 0.000 2.951 86 T HA -0.120 4.230 4.350 0.001 0.000 0.268 86 T C 1.362 176.003 174.700 -0.098 0.000 1.073 86 T CA 1.122 63.179 62.100 -0.071 0.000 1.134 86 T CB -0.430 68.418 68.868 -0.032 0.000 0.884 86 T HN 0.289 nan 8.240 nan 0.000 0.479 87 D N 0.888 121.204 120.400 -0.140 0.000 2.363 87 D HA 0.170 4.810 4.640 0.001 0.000 0.226 87 D C -0.023 176.172 176.300 -0.174 0.000 1.020 87 D CA 0.076 53.999 54.000 -0.128 0.000 0.892 87 D CB -0.203 40.526 40.800 -0.117 0.000 0.900 87 D HN 0.317 nan 8.370 nan 0.000 0.531 88 L N 0.332 121.376 121.223 -0.297 0.000 2.371 88 L HA 0.243 4.583 4.340 0.001 0.000 0.272 88 L C 0.530 177.291 176.870 -0.182 0.000 1.124 88 L CA -0.195 54.390 54.840 -0.425 0.000 0.816 88 L CB 1.463 42.867 42.059 -1.092 0.000 1.129 88 L HN -0.275 nan 8.230 nan 0.000 0.448 89 S N 1.292 116.977 115.700 -0.024 0.000 2.538 89 S HA 0.342 4.812 4.470 0.001 0.000 0.288 89 S C 0.739 175.481 174.600 0.237 0.000 1.108 89 S CA -0.674 57.601 58.200 0.125 0.000 0.971 89 S CB 1.125 64.363 63.200 0.063 0.000 1.041 89 S HN 0.708 nan 8.310 nan 0.000 0.483 90 E N 3.763 124.121 120.200 0.262 0.000 2.347 90 E HA -0.129 4.222 4.350 0.001 0.000 0.196 90 E C 0.474 177.140 176.600 0.110 0.000 1.008 90 E CA 1.092 57.610 56.400 0.197 0.000 0.852 90 E CB -0.490 29.270 29.700 0.101 0.000 0.783 90 E HN 0.715 nan 8.360 nan 0.000 0.505 91 N N 0.275 119.030 118.700 0.090 0.000 2.424 91 N HA 0.012 4.752 4.740 0.001 0.000 0.178 91 N C 0.057 175.596 175.510 0.049 0.000 1.060 91 N CA 0.111 53.194 53.050 0.056 0.000 0.901 91 N CB 0.251 38.764 38.487 0.044 0.000 0.979 91 N HN -0.048 nan 8.380 nan 0.000 0.451 92 R N 1.238 121.776 120.500 0.063 0.000 2.221 92 R HA 0.112 4.453 4.340 0.001 0.000 0.327 92 R C 0.913 177.244 176.300 0.051 0.000 1.033 92 R CA -0.217 55.911 56.100 0.048 0.000 0.887 92 R CB 1.319 31.646 30.300 0.045 0.000 1.057 92 R HN 0.027 nan 8.270 nan 0.000 0.455 93 K N 3.429 123.845 120.400 0.028 0.000 2.020 93 K HA -0.268 4.052 4.320 0.001 0.000 0.212 93 K C 1.295 177.898 176.600 0.006 0.000 1.050 93 K CA 2.078 58.373 56.287 0.013 0.000 0.929 93 K CB 0.144 32.643 32.500 -0.001 0.000 0.714 93 K HN 0.474 nan 8.250 nan 0.000 0.443 94 Q N 0.640 120.445 119.800 0.008 0.000 2.096 94 Q HA -0.144 4.197 4.340 0.001 0.000 0.204 94 Q C 1.606 177.613 176.000 0.011 0.000 0.982 94 Q CA 1.895 57.694 55.803 -0.007 0.000 0.850 94 Q CB -0.373 28.372 28.738 0.011 0.000 0.901 94 Q HN 0.419 nan 8.270 nan 0.000 0.422 95 D N 0.293 120.751 120.400 0.097 0.000 2.351 95 D HA -0.097 4.543 4.640 0.001 0.000 0.216 95 D C 1.227 177.670 176.300 0.238 0.000 0.968 95 D CA 0.575 54.711 54.000 0.227 0.000 0.899 95 D CB -0.019 40.887 40.800 0.176 0.000 0.907 95 D HN 0.150 nan 8.370 nan 0.000 0.514 96 K N 0.715 121.170 120.400 0.092 0.000 2.209 96 K HA -0.126 4.195 4.320 0.001 0.000 0.204 96 K C 1.932 178.477 176.600 -0.092 0.000 1.048 96 K CA 0.531 56.837 56.287 0.033 0.000 0.940 96 K CB -0.195 32.287 32.500 -0.030 0.000 0.729 96 K HN 0.409 nan 8.250 nan 0.000 0.451 97 R N -0.376 119.991 120.500 -0.223 0.000 2.241 97 R HA -0.051 4.290 4.340 0.001 0.000 0.224 97 R C 1.229 177.234 176.300 -0.493 0.000 1.101 97 R CA 1.143 56.986 56.100 -0.427 0.000 0.995 97 R CB -0.406 29.564 30.300 -0.550 0.000 0.870 97 R HN 0.029 nan 8.270 nan 0.000 0.463 98 F N 1.012 120.940 119.950 -0.037 0.000 2.727 98 F HA 0.409 4.937 4.527 0.001 0.000 0.302 98 F C 0.977 176.910 175.800 0.222 0.000 1.097 98 F CA -0.319 57.728 58.000 0.080 0.000 1.330 98 F CB 0.420 39.460 39.000 0.067 0.000 1.084 98 F HN 0.079 nan 8.300 nan 0.000 0.578 99 A N 0.021 122.904 122.820 0.105 0.000 2.312 99 A HA 0.714 5.034 4.320 0.001 0.000 0.326 99 A C -1.104 176.214 177.584 -0.444 0.000 1.172 99 A CA -0.202 51.795 52.037 -0.066 0.000 0.821 99 A CB 0.479 19.379 19.000 -0.166 0.000 1.166 99 A HN 0.109 nan 8.150 nan 0.000 0.493 100 F N 0.351 120.299 119.950 -0.004 0.000 2.576 100 F HA 0.538 5.065 4.527 0.001 0.000 0.313 100 F C -0.055 175.767 175.800 0.036 0.000 1.078 100 F CA -0.473 57.544 58.000 0.028 0.000 0.921 100 F CB 2.038 41.081 39.000 0.072 0.000 1.232 100 F HN 0.353 nan 8.300 nan 0.000 0.459 101 I N 2.592 123.282 120.570 0.200 0.000 2.304 101 I HA 0.352 4.523 4.170 0.001 0.000 0.291 101 I C 0.040 176.222 176.117 0.108 0.000 1.018 101 I CA -0.575 60.791 61.300 0.110 0.000 1.260 101 I CB 1.194 39.213 38.000 0.032 0.000 1.390 101 I HN 0.490 nan 8.210 nan 0.000 0.475 102 R N 5.117 125.663 120.500 0.078 0.000 2.248 102 R HA 0.306 4.647 4.340 0.001 0.000 0.328 102 R C -0.508 175.745 176.300 -0.077 0.000 1.067 102 R CA 0.011 56.056 56.100 -0.093 0.000 0.924 102 R CB 0.913 31.198 30.300 -0.024 0.000 1.013 102 R HN 0.664 nan 8.270 nan 0.000 0.454 103 S N 3.215 118.813 115.700 -0.171 0.000 2.472 103 S HA 0.287 4.758 4.470 0.001 0.000 0.303 103 S C -1.299 173.209 174.600 -0.153 0.000 1.099 103 S CA -0.815 57.311 58.200 -0.123 0.000 1.077 103 S CB 1.273 64.440 63.200 -0.055 0.000 1.031 103 S HN 0.689 nan 8.310 nan 0.000 0.487 104 D N 2.049 122.386 120.400 -0.104 0.000 2.391 104 D HA 0.376 5.016 4.640 0.001 0.000 0.245 104 D C -1.119 175.129 176.300 -0.086 0.000 1.069 104 D CA -0.205 53.740 54.000 -0.091 0.000 0.831 104 D CB 1.712 42.496 40.800 -0.027 0.000 1.204 104 D HN 0.311 nan 8.370 nan 0.000 0.503 105 S N 2.251 117.887 115.700 -0.107 0.000 2.426 105 S HA 0.558 5.028 4.470 0.001 0.000 0.236 105 S C 0.868 175.412 174.600 -0.094 0.000 1.368 105 S CA 0.204 58.344 58.200 -0.099 0.000 1.154 105 S CB -0.481 62.648 63.200 -0.118 0.000 1.037 105 S HN 0.758 nan 8.310 nan 0.000 0.481 106 G N 6.165 114.928 108.800 -0.061 0.000 2.601 106 G HA2 -0.273 3.687 3.960 0.001 0.000 0.306 106 G HA3 -0.273 3.687 3.960 0.001 0.000 0.306 106 G C -1.208 173.665 174.900 -0.045 0.000 1.172 106 G CA 0.309 45.383 45.100 -0.043 0.000 0.966 106 G HN 0.599 nan 8.290 nan 0.000 0.542 107 P HA 0.190 nan 4.420 nan 0.000 0.251 107 P C 0.826 177.985 177.300 -0.235 0.000 1.223 107 P CA 1.923 64.990 63.100 -0.054 0.000 0.796 107 P CB 0.126 31.851 31.700 0.042 0.000 1.068 108 T N -2.583 111.784 114.554 -0.312 0.000 2.952 108 T HA 0.610 4.961 4.350 0.001 0.000 0.286 108 T C -0.111 174.442 174.700 -0.245 0.000 1.024 108 T CA -0.378 61.463 62.100 -0.432 0.000 1.029 108 T CB 1.628 70.207 68.868 -0.481 0.000 1.094 108 T HN -0.187 nan 8.240 nan 0.000 0.515 109 T N 0.881 115.300 114.554 -0.225 0.000 2.916 109 T HA 0.744 5.095 4.350 0.001 0.000 0.292 109 T C -0.784 173.765 174.700 -0.252 0.000 1.064 109 T CA -0.812 61.130 62.100 -0.262 0.000 1.011 109 T CB 1.738 70.410 68.868 -0.327 0.000 1.152 109 T HN 0.797 nan 8.240 nan 0.000 0.510 110 S N 0.159 115.615 115.700 -0.406 0.000 2.536 110 S HA 0.755 5.226 4.470 0.001 0.000 0.271 110 S C -2.024 172.345 174.600 -0.386 0.000 1.134 110 S CA -0.701 57.397 58.200 -0.170 0.000 0.897 110 S CB 0.521 63.710 63.200 -0.019 0.000 1.094 110 S HN 0.481 nan 8.310 nan 0.000 0.473 111 F N 2.214 122.241 119.950 0.128 0.000 2.477 111 F HA 0.494 5.021 4.527 0.001 0.000 0.335 111 F C 0.334 176.246 175.800 0.186 0.000 1.130 111 F CA -0.600 57.438 58.000 0.064 0.000 0.948 111 F CB 1.694 40.563 39.000 -0.218 0.000 1.154 111 F HN 0.549 nan 8.300 nan 0.000 0.439 112 E N 1.583 121.930 120.200 0.245 0.000 2.191 112 E HA 0.319 4.669 4.350 0.001 0.000 0.278 112 E C -0.640 176.009 176.600 0.081 0.000 0.972 112 E CA -0.602 55.729 56.400 -0.115 0.000 0.804 112 E CB 1.580 31.031 29.700 -0.416 0.000 1.110 112 E HN 0.532 nan 8.360 nan 0.000 0.394 113 S N 2.883 118.581 115.700 -0.003 0.000 2.488 113 S HA 0.190 4.660 4.470 0.001 0.000 0.278 113 S C 0.898 175.357 174.600 -0.235 0.000 1.259 113 S CA 0.283 58.363 58.200 -0.200 0.000 1.061 113 S CB 0.900 64.027 63.200 -0.121 0.000 0.910 113 S HN 0.614 nan 8.310 nan 0.000 0.491 114 A N 5.366 127.993 122.820 -0.320 0.000 1.898 114 A HA 0.158 4.478 4.320 0.001 0.000 0.216 114 A C 2.288 179.767 177.584 -0.176 0.000 1.181 114 A CA 1.514 53.429 52.037 -0.203 0.000 0.620 114 A CB -1.136 17.749 19.000 -0.193 0.000 0.819 114 A HN 1.166 nan 8.150 nan 0.000 0.442 115 A N -1.762 120.920 122.820 -0.230 0.000 2.016 115 A HA 0.105 4.426 4.320 0.001 0.000 0.217 115 A C 0.981 178.472 177.584 -0.155 0.000 1.162 115 A CA 1.164 53.089 52.037 -0.186 0.000 0.662 115 A CB -0.525 18.337 19.000 -0.231 0.000 0.812 115 A HN 0.570 nan 8.150 nan 0.000 0.450 116 c N 0.826 119.333 118.600 -0.154 0.000 2.621 116 c HA 0.423 4.993 4.570 0.001 0.000 0.272 116 c C -2.787 171.337 174.090 0.058 0.000 1.119 116 c CA -1.718 54.563 56.329 -0.079 0.000 1.593 116 c CB -0.095 42.286 42.510 -0.215 0.000 1.749 116 c HN 0.264 nan 8.230 nan 0.000 0.420 117 P HA 0.271 nan 4.420 nan 0.000 0.264 117 P C 1.071 178.410 177.300 0.065 0.000 1.193 117 P CA 1.847 64.948 63.100 0.002 0.000 0.763 117 P CB 0.447 32.145 31.700 -0.004 0.000 0.810 118 G N 1.079 109.818 108.800 -0.102 0.000 2.254 118 G HA2 -0.193 3.767 3.960 0.001 0.000 0.225 118 G HA3 -0.193 3.767 3.960 0.001 0.000 0.225 118 G C -0.667 174.091 174.900 -0.237 0.000 1.003 118 G CA -0.709 44.324 45.100 -0.113 0.000 0.622 118 G HN 0.381 nan 8.290 nan 0.000 0.507 119 W N 1.033 122.199 121.300 -0.223 0.000 2.335 119 W HA 0.769 5.430 4.660 0.001 0.000 0.307 119 W C -0.149 176.240 176.519 -0.217 0.000 1.117 119 W CA -0.920 56.379 57.345 -0.078 0.000 1.228 119 W CB 0.375 29.820 29.460 -0.025 0.000 1.240 119 W HN 0.034 nan 8.180 nan 0.000 0.468 120 F N 2.961 123.060 119.950 0.249 0.000 2.470 120 F HA 0.445 4.972 4.527 0.001 0.000 0.329 120 F C 0.136 176.095 175.800 0.264 0.000 1.072 120 F CA -1.478 56.665 58.000 0.239 0.000 0.989 120 F CB 0.584 39.671 39.000 0.145 0.000 1.193 120 F HN -0.049 nan 8.300 nan 0.000 0.481 121 L N 3.307 124.784 121.223 0.423 0.000 2.453 121 L HA 0.434 4.774 4.340 0.001 0.000 0.272 121 L C -0.165 176.969 176.870 0.439 0.000 1.182 121 L CA 0.001 55.005 54.840 0.274 0.000 0.858 121 L CB -0.095 41.964 42.059 -0.001 0.000 1.120 121 L HN 0.887 nan 8.230 nan 0.000 0.474 122 C N 1.445 120.966 119.300 0.369 0.000 3.311 122 C HA 0.932 5.392 4.460 0.001 0.000 0.325 122 C C -0.096 175.073 174.990 0.298 0.000 1.352 122 C CA -0.068 59.181 59.018 0.385 0.000 1.308 122 C CB 1.243 29.119 27.740 0.227 0.000 1.619 122 C HN 1.021 nan 8.230 nan 0.000 0.469 123 T N -0.033 114.665 114.554 0.240 0.000 2.926 123 T HA 0.869 5.219 4.350 0.001 0.000 0.289 123 T C 0.012 174.762 174.700 0.082 0.000 1.054 123 T CA 0.075 62.272 62.100 0.161 0.000 1.015 123 T CB 1.449 70.454 68.868 0.230 0.000 1.167 123 T HN 2.092 nan 8.240 nan 0.000 0.526 124 A N 1.399 124.254 122.820 0.059 0.000 2.252 124 A HA 0.650 4.971 4.320 0.001 0.000 0.305 124 A C 1.404 179.018 177.584 0.050 0.000 1.097 124 A CA -0.973 51.092 52.037 0.047 0.000 0.849 124 A CB 0.269 19.293 19.000 0.040 0.000 1.142 124 A HN 0.858 nan 8.150 nan 0.000 0.499 125 M N -0.087 119.542 119.600 0.049 0.000 2.156 125 M HA -0.008 4.473 4.480 0.001 0.000 0.264 125 M C 0.289 176.641 176.300 0.087 0.000 1.067 125 M CA 1.214 56.552 55.300 0.062 0.000 1.131 125 M CB -1.538 31.093 32.600 0.050 0.000 1.368 125 M HN 0.770 nan 8.290 nan 0.000 0.416 126 E N 0.903 121.148 120.200 0.075 0.000 2.360 126 E HA 0.395 4.746 4.350 0.001 0.000 0.269 126 E C -0.007 176.650 176.600 0.095 0.000 1.022 126 E CA -0.101 56.352 56.400 0.089 0.000 0.887 126 E CB 0.420 30.160 29.700 0.067 0.000 0.990 126 E HN 0.259 nan 8.360 nan 0.000 0.426 127 A N 2.596 125.500 122.820 0.139 0.000 2.346 127 A HA 0.264 4.584 4.320 0.001 0.000 0.252 127 A C -0.125 177.520 177.584 0.101 0.000 1.089 127 A CA -0.337 51.776 52.037 0.128 0.000 0.797 127 A CB 0.028 19.187 19.000 0.264 0.000 1.047 127 A HN 0.747 nan 8.150 nan 0.000 0.494 128 D N -0.897 119.560 120.400 0.095 0.000 2.837 128 D HA -0.103 4.537 4.640 0.001 0.000 0.230 128 D C -0.247 176.064 176.300 0.018 0.000 1.152 128 D CA 1.471 55.530 54.000 0.099 0.000 0.736 128 D CB -0.915 39.984 40.800 0.165 0.000 1.084 128 D HN 0.500 nan 8.370 nan 0.000 0.429 129 Q N -0.302 119.489 119.800 -0.015 0.000 2.257 129 Q HA 0.502 4.843 4.340 0.001 0.000 0.262 129 Q C -2.206 173.738 176.000 -0.094 0.000 0.997 129 Q CA -1.712 54.072 55.803 -0.031 0.000 0.873 129 Q CB 1.110 29.847 28.738 -0.001 0.000 1.312 129 Q HN 0.107 nan 8.270 nan 0.000 0.450 130 P HA 0.063 nan 4.420 nan 0.000 0.271 130 P C -0.322 176.888 177.300 -0.150 0.000 1.218 130 P CA -0.205 62.807 63.100 -0.146 0.000 0.780 130 P CB 0.677 32.316 31.700 -0.103 0.000 0.901 131 V N 2.177 121.940 119.914 -0.252 0.000 2.555 131 V HA 0.238 4.359 4.120 0.001 0.000 0.286 131 V C 1.108 177.122 176.094 -0.134 0.000 1.044 131 V CA 0.762 62.908 62.300 -0.258 0.000 1.026 131 V CB 0.431 31.905 31.823 -0.581 0.000 0.981 131 V HN 0.735 nan 8.190 nan 0.000 0.480 132 S N 4.205 119.889 115.700 -0.027 0.000 2.971 132 S HA 0.798 5.269 4.470 0.001 0.000 0.320 132 S C -1.064 173.608 174.600 0.120 0.000 1.111 132 S CA -0.747 57.472 58.200 0.032 0.000 0.870 132 S CB 1.323 64.557 63.200 0.056 0.000 1.331 132 S HN 0.504 nan 8.310 nan 0.000 0.635 133 L N 1.394 122.736 121.223 0.198 0.000 2.346 133 L HA 0.569 4.909 4.340 0.001 0.000 0.276 133 L C -0.365 176.801 176.870 0.494 0.000 1.006 133 L CA -0.554 54.501 54.840 0.360 0.000 0.817 133 L CB 2.070 44.355 42.059 0.376 0.000 1.272 133 L HN 0.603 nan 8.230 nan 0.000 0.421 134 T N -0.004 114.799 114.554 0.415 0.000 2.807 134 T HA 0.192 4.542 4.350 0.001 0.000 0.279 134 T C 0.486 175.105 174.700 -0.135 0.000 0.993 134 T CA -0.464 61.751 62.100 0.191 0.000 0.970 134 T CB 1.186 70.121 68.868 0.112 0.000 0.950 134 T HN 0.682 nan 8.240 nan 0.000 0.441 135 N N 3.621 121.904 118.700 -0.696 0.000 2.463 135 N HA 0.179 4.920 4.740 0.001 0.000 0.181 135 N C 0.191 175.418 175.510 -0.473 0.000 1.078 135 N CA 0.626 52.956 53.050 -1.199 0.000 0.902 135 N CB 0.030 37.666 38.487 -1.419 0.000 0.970 135 N HN 0.627 nan 8.380 nan 0.000 0.451 136 M N 0.507 119.953 119.600 -0.256 0.000 1.986 136 M HA 0.316 4.797 4.480 0.001 0.000 0.247 136 M C -2.001 174.217 176.300 -0.137 0.000 0.851 136 M CA -1.555 53.647 55.300 -0.163 0.000 0.785 136 M CB 2.139 34.661 32.600 -0.131 0.000 1.554 136 M HN -0.099 nan 8.290 nan 0.000 0.361 137 P HA -0.152 nan 4.420 nan 0.000 0.223 137 P C 0.655 177.827 177.300 -0.212 0.000 1.151 137 P CA 1.390 64.328 63.100 -0.270 0.000 0.787 137 P CB 0.286 31.603 31.700 -0.638 0.000 0.788 138 D N 0.153 120.448 120.400 -0.176 0.000 2.144 138 D HA -0.171 4.470 4.640 0.001 0.000 0.200 138 D C 1.958 178.199 176.300 -0.099 0.000 0.978 138 D CA 0.891 54.812 54.000 -0.131 0.000 0.833 138 D CB -0.168 40.568 40.800 -0.107 0.000 0.961 138 D HN -0.099 nan 8.370 nan 0.000 0.470 139 E N -0.044 120.102 120.200 -0.089 0.000 2.130 139 E HA -0.152 4.198 4.350 0.001 0.000 0.196 139 E C 1.927 178.493 176.600 -0.057 0.000 0.998 139 E CA 1.354 57.715 56.400 -0.064 0.000 0.806 139 E CB -0.601 29.066 29.700 -0.055 0.000 0.738 139 E HN 0.506 nan 8.360 nan 0.000 0.459 140 G N 0.472 109.231 108.800 -0.069 0.000 2.189 140 G HA2 -0.338 3.622 3.960 0.001 0.000 0.267 140 G HA3 -0.338 3.622 3.960 0.001 0.000 0.267 140 G C 1.104 175.981 174.900 -0.039 0.000 0.975 140 G CA 0.749 45.813 45.100 -0.060 0.000 0.644 140 G HN 0.374 nan 8.290 nan 0.000 0.537 141 V N 0.013 119.910 119.914 -0.029 0.000 2.667 141 V HA 0.319 4.439 4.120 0.001 0.000 0.252 141 V C 1.331 177.423 176.094 -0.003 0.000 1.065 141 V CA 1.928 64.221 62.300 -0.012 0.000 1.083 141 V CB -0.194 31.625 31.823 -0.006 0.000 0.692 141 V HN 0.403 nan 8.190 nan 0.000 0.468 142 M N -0.159 119.436 119.600 -0.008 0.000 2.578 142 M HA 0.428 4.908 4.480 0.001 0.000 0.321 142 M C -0.620 175.667 176.300 -0.022 0.000 1.182 142 M CA -0.543 54.761 55.300 0.007 0.000 0.965 142 M CB 1.592 34.213 32.600 0.035 0.000 1.694 142 M HN -0.180 nan 8.290 nan 0.000 0.461 143 V N 2.090 121.985 119.914 -0.031 0.000 2.406 143 V HA 0.271 4.392 4.120 0.001 0.000 0.272 143 V C 1.099 177.091 176.094 -0.170 0.000 1.043 143 V CA -0.087 62.141 62.300 -0.119 0.000 0.915 143 V CB 0.667 32.400 31.823 -0.150 0.000 0.988 143 V HN 1.060 nan 8.190 nan 0.000 0.466 144 T N 0.998 115.441 114.554 -0.186 0.000 3.023 144 T HA 0.268 4.618 4.350 0.001 0.000 0.253 144 T C 0.499 175.088 174.700 -0.185 0.000 1.038 144 T CA -0.160 61.892 62.100 -0.080 0.000 0.962 144 T CB 0.131 68.965 68.868 -0.057 0.000 1.018 144 T HN 0.464 nan 8.240 nan 0.000 0.521 145 K N 1.127 121.277 120.400 -0.416 0.000 2.183 145 K HA 0.633 4.953 4.320 0.001 0.000 0.274 145 K C -1.384 174.829 176.600 -0.645 0.000 1.009 145 K CA -0.580 55.481 56.287 -0.376 0.000 0.888 145 K CB 1.083 33.406 32.500 -0.295 0.000 1.078 145 K HN 0.133 nan 8.250 nan 0.000 0.459 146 F N 0.681 120.516 119.950 -0.191 0.000 2.664 146 F HA 0.372 4.899 4.527 0.001 0.000 0.329 146 F C -0.579 174.979 175.800 -0.404 0.000 1.090 146 F CA -0.957 56.927 58.000 -0.194 0.000 0.978 146 F CB 0.981 39.956 39.000 -0.041 0.000 1.378 146 F HN 0.310 nan 8.300 nan 0.000 0.495 147 Y N 1.259 121.370 120.300 -0.315 0.000 2.587 147 Y HA 0.359 4.910 4.550 0.001 0.000 0.328 147 Y C -0.801 174.908 175.900 -0.318 0.000 0.980 147 Y CA -0.603 57.151 58.100 -0.578 0.000 1.272 147 Y CB 0.730 38.301 38.460 -1.480 0.000 1.094 147 Y HN 0.306 nan 8.280 nan 0.000 0.503 148 F N 4.455 124.380 119.950 -0.042 0.000 2.335 148 F HA 0.406 4.933 4.527 0.001 0.000 0.365 148 F C -0.281 175.701 175.800 0.303 0.000 1.122 148 F CA -0.894 57.208 58.000 0.171 0.000 1.151 148 F CB 0.311 39.450 39.000 0.230 0.000 1.282 148 F HN 0.396 nan 8.300 nan 0.000 0.513 149 Q N 4.893 124.806 119.800 0.188 0.000 2.330 149 Q HA 0.245 4.585 4.340 0.001 0.000 0.269 149 Q C -0.555 175.262 176.000 -0.306 0.000 1.022 149 Q CA -0.914 54.918 55.803 0.048 0.000 0.796 149 Q CB 2.308 31.140 28.738 0.157 0.000 1.271 149 Q HN 0.615 nan 8.270 nan 0.000 0.450 150 E N 1.954 121.674 120.200 -0.801 0.000 2.384 150 E HA 0.064 4.415 4.350 0.001 0.000 0.266 150 E C -0.805 175.481 176.600 -0.523 0.000 1.012 150 E CA -0.233 55.393 56.400 -1.289 0.000 0.901 150 E CB 0.582 29.489 29.700 -1.322 0.000 0.967 150 E HN 0.388 nan 8.360 nan 0.000 0.435 151 D N 0.000 120.161 120.400 -0.398 0.000 6.856 151 D HA 0.000 4.640 4.640 0.001 0.000 0.175 151 D CA 0.000 53.889 54.000 -0.185 0.000 0.868 151 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683