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 2bl2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MMDYLITQNG GMVFAVLAMA TATIFSGIGS AKGVGMTGEA AAALTTSQPE DATA SEQUENCE KFGQALILQL LPGTQGLYGF VIAFLIFINL GSDMSVVQGL NFLGASLPIA DATA SEQUENCE FTGLFSGIAQ GKVAAAGIQI LAKKPEHATK GIIFAAMVET YAILGFVISF DATA SEQUENCE LLVLNA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.417 176.300 0.196 0.000 1.140 1 M CA 0.000 55.382 55.300 0.137 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 M N 1.643 121.333 119.600 0.150 0.000 2.086 2 M HA -0.068 4.411 4.480 -0.001 0.000 0.261 2 M C 1.667 178.042 176.300 0.125 0.000 1.067 2 M CA 2.461 57.850 55.300 0.149 0.000 1.116 2 M CB -0.827 31.844 32.600 0.118 0.000 1.348 2 M HN 0.550 nan 8.290 nan 0.000 0.407 3 D N -1.652 118.816 120.400 0.114 0.000 2.178 3 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 3 D C 1.902 178.271 176.300 0.115 0.000 0.980 3 D CA 1.084 55.140 54.000 0.094 0.000 0.842 3 D CB -0.049 40.800 40.800 0.082 0.000 0.948 3 D HN 0.498 nan 8.370 nan 0.000 0.472 4 Y N 1.411 121.729 120.300 0.029 0.000 2.163 4 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 4 Y C 2.225 178.140 175.900 0.025 0.000 1.136 4 Y CA 1.233 59.346 58.100 0.022 0.000 1.147 4 Y CB -0.525 37.944 38.460 0.014 0.000 0.987 4 Y HN -0.097 nan 8.280 nan 0.000 0.509 5 L N -0.359 120.815 121.223 -0.081 0.000 2.083 5 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 5 L C 2.335 179.142 176.870 -0.104 0.000 1.083 5 L CA 1.401 56.149 54.840 -0.153 0.000 0.752 5 L CB -0.534 41.549 42.059 0.040 0.000 0.899 5 L HN 0.282 nan 8.230 nan 0.000 0.433 6 I N -0.749 119.803 120.570 -0.030 0.000 2.193 6 I HA -0.236 3.933 4.170 -0.001 0.000 0.240 6 I C 2.500 178.584 176.117 -0.056 0.000 1.084 6 I CA 1.526 62.816 61.300 -0.018 0.000 1.365 6 I CB -0.492 37.516 38.000 0.014 0.000 1.064 6 I HN 0.152 nan 8.210 nan 0.000 0.410 7 T N -0.115 114.401 114.554 -0.064 0.000 2.788 7 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 7 T C 1.390 176.023 174.700 -0.111 0.000 1.044 7 T CA 1.061 63.126 62.100 -0.059 0.000 1.139 7 T CB -0.076 68.783 68.868 -0.015 0.000 0.867 7 T HN 0.241 nan 8.240 nan 0.000 0.454 8 Q N 1.037 120.691 119.800 -0.242 0.000 2.201 8 Q HA 0.246 4.585 4.340 -0.001 0.000 0.236 8 Q C -0.212 175.630 176.000 -0.264 0.000 0.857 8 Q CA -0.183 55.446 55.803 -0.289 0.000 1.025 8 Q CB 0.046 28.493 28.738 -0.486 0.000 1.124 8 Q HN 0.484 nan 8.270 nan 0.000 0.473 9 N N 0.328 118.921 118.700 -0.178 0.000 2.756 9 N HA -0.150 4.589 4.740 -0.001 0.000 0.248 9 N C 0.541 175.980 175.510 -0.119 0.000 1.062 9 N CA 0.895 53.878 53.050 -0.111 0.000 0.696 9 N CB -1.325 37.116 38.487 -0.078 0.000 0.946 9 N HN 0.490 nan 8.380 nan 0.000 0.548 10 G N -0.948 107.762 108.800 -0.150 0.000 3.189 10 G HA2 0.284 4.243 3.960 -0.001 0.000 0.225 10 G HA3 0.284 4.243 3.960 -0.001 0.000 0.225 10 G C 1.371 176.242 174.900 -0.048 0.000 1.159 10 G CA 0.527 45.550 45.100 -0.129 0.000 0.763 10 G HN 0.433 nan 8.290 nan 0.000 0.549 11 G N 1.915 110.737 108.800 0.036 0.000 2.475 11 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.220 11 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.220 11 G C 1.801 176.799 174.900 0.164 0.000 1.125 11 G CA 1.239 46.441 45.100 0.170 0.000 0.755 11 G HN 0.606 nan 8.290 nan 0.000 0.565 12 M N 0.087 119.720 119.600 0.054 0.000 2.358 12 M HA 0.022 4.502 4.480 -0.001 0.000 0.264 12 M C 2.128 178.417 176.300 -0.018 0.000 1.064 12 M CA 1.310 56.624 55.300 0.023 0.000 1.093 12 M CB -0.566 32.019 32.600 -0.024 0.000 1.401 12 M HN -0.023 nan 8.290 nan 0.000 0.440 13 V N 0.985 120.832 119.914 -0.113 0.000 2.380 13 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 13 V C 2.155 178.124 176.094 -0.209 0.000 1.063 13 V CA 2.106 64.272 62.300 -0.223 0.000 1.055 13 V CB -1.135 30.464 31.823 -0.374 0.000 0.657 13 V HN 0.516 nan 8.190 nan 0.000 0.455 14 F N 0.302 120.286 119.950 0.057 0.000 2.325 14 F HA 0.008 4.534 4.527 -0.001 0.000 0.299 14 F C 2.373 178.228 175.800 0.091 0.000 1.090 14 F CA 0.929 58.977 58.000 0.078 0.000 1.392 14 F CB -0.481 38.570 39.000 0.085 0.000 1.053 14 F HN 0.105 nan 8.300 nan 0.000 0.521 15 A N -0.163 122.789 122.820 0.219 0.000 1.930 15 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 15 A C 2.264 179.852 177.584 0.006 0.000 1.176 15 A CA 1.235 53.322 52.037 0.082 0.000 0.632 15 A CB -1.005 17.941 19.000 -0.090 0.000 0.819 15 A HN 0.149 nan 8.150 nan 0.000 0.445 16 V N 0.319 120.238 119.914 0.009 0.000 2.295 16 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 16 V C 2.546 178.664 176.094 0.040 0.000 1.049 16 V CA 1.956 64.262 62.300 0.010 0.000 1.024 16 V CB -0.789 31.031 31.823 -0.005 0.000 0.648 16 V HN 0.574 nan 8.190 nan 0.000 0.447 17 L N -0.003 121.261 121.223 0.068 0.000 2.083 17 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 17 L C 2.726 179.681 176.870 0.142 0.000 1.083 17 L CA 1.486 56.393 54.840 0.112 0.000 0.752 17 L CB -0.790 41.364 42.059 0.159 0.000 0.899 17 L HN 0.383 nan 8.230 nan 0.000 0.433 18 A N -0.108 122.803 122.820 0.151 0.000 1.877 18 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 18 A C 2.299 179.948 177.584 0.107 0.000 1.186 18 A CA 1.852 53.981 52.037 0.154 0.000 0.620 18 A CB -0.465 18.644 19.000 0.181 0.000 0.822 18 A HN 0.335 nan 8.150 nan 0.000 0.443 19 M N -0.608 119.026 119.600 0.058 0.000 2.117 19 M HA -0.149 4.331 4.480 -0.001 0.000 0.262 19 M C 2.554 178.880 176.300 0.044 0.000 1.065 19 M CA 1.436 56.755 55.300 0.032 0.000 1.114 19 M CB -0.440 32.160 32.600 0.001 0.000 1.361 19 M HN 0.489 nan 8.290 nan 0.000 0.408 20 A N 0.605 123.454 122.820 0.049 0.000 1.883 20 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 20 A C 2.266 179.882 177.584 0.054 0.000 1.186 20 A CA 2.410 54.470 52.037 0.037 0.000 0.624 20 A CB -1.389 17.634 19.000 0.038 0.000 0.822 20 A HN 0.601 nan 8.150 nan 0.000 0.444 21 T N -1.253 113.380 114.554 0.133 0.000 2.708 21 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 21 T C 2.039 176.859 174.700 0.201 0.000 1.037 21 T CA 1.856 64.104 62.100 0.246 0.000 1.146 21 T CB -0.846 68.192 68.868 0.282 0.000 0.865 21 T HN 0.629 nan 8.240 nan 0.000 0.435 22 A N 1.774 124.680 122.820 0.143 0.000 1.908 22 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 22 A C 2.641 180.295 177.584 0.117 0.000 1.181 22 A CA 2.272 54.389 52.037 0.134 0.000 0.627 22 A CB -1.529 17.553 19.000 0.137 0.000 0.818 22 A HN 0.562 nan 8.150 nan 0.000 0.445 23 T N 0.144 114.749 114.554 0.085 0.000 2.701 23 T HA -0.055 4.294 4.350 -0.001 0.000 0.263 23 T C 1.852 176.551 174.700 -0.002 0.000 1.040 23 T CA 1.492 63.637 62.100 0.074 0.000 1.147 23 T CB -0.378 68.530 68.868 0.066 0.000 0.865 23 T HN 0.398 nan 8.240 nan 0.000 0.426 24 I N 0.035 120.544 120.570 -0.102 0.000 2.113 24 I HA -0.118 4.052 4.170 -0.001 0.000 0.238 24 I C 2.039 177.948 176.117 -0.347 0.000 1.070 24 I CA 1.599 62.724 61.300 -0.291 0.000 1.332 24 I CB -0.349 37.341 38.000 -0.517 0.000 1.044 24 I HN 0.170 nan 8.210 nan 0.000 0.402 25 F N 0.675 120.549 119.950 -0.128 0.000 2.206 25 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 25 F C 2.919 178.637 175.800 -0.137 0.000 1.090 25 F CA 1.336 59.211 58.000 -0.208 0.000 1.323 25 F CB -0.628 38.059 39.000 -0.522 0.000 1.028 25 F HN 0.117 nan 8.300 nan 0.000 0.492 26 S N -0.094 115.651 115.700 0.074 0.000 2.383 26 S HA -0.071 4.398 4.470 -0.001 0.000 0.227 26 S C 2.359 176.980 174.600 0.034 0.000 1.026 26 S CA 1.054 59.303 58.200 0.082 0.000 0.981 26 S CB -1.325 61.956 63.200 0.134 0.000 0.818 26 S HN 0.331 nan 8.310 nan 0.000 0.472 27 G N 1.875 110.677 108.800 0.003 0.000 2.418 27 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.217 27 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.217 27 G C 1.426 176.299 174.900 -0.045 0.000 1.158 27 G CA 0.903 45.987 45.100 -0.026 0.000 0.771 27 G HN 0.563 nan 8.290 nan 0.000 0.545 28 I N 1.292 121.824 120.570 -0.063 0.000 2.226 28 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 28 I C 3.083 179.179 176.117 -0.036 0.000 1.100 28 I CA 1.015 62.279 61.300 -0.059 0.000 1.374 28 I CB -0.459 37.497 38.000 -0.073 0.000 1.057 28 I HN 0.243 nan 8.210 nan 0.000 0.413 29 G N -0.168 108.621 108.800 -0.018 0.000 2.446 29 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 29 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 29 G C 1.785 176.681 174.900 -0.005 0.000 1.168 29 G CA 1.049 46.144 45.100 -0.009 0.000 0.771 29 G HN 0.339 nan 8.290 nan 0.000 0.551 30 S N 0.776 116.469 115.700 -0.011 0.000 2.355 30 S HA 0.063 4.532 4.470 -0.001 0.000 0.222 30 S C 2.823 177.404 174.600 -0.032 0.000 1.031 30 S CA 1.129 59.313 58.200 -0.027 0.000 0.993 30 S CB -0.389 62.783 63.200 -0.047 0.000 0.859 30 S HN 0.582 nan 8.310 nan 0.000 0.453 31 A N 1.759 124.558 122.820 -0.036 0.000 1.908 31 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 31 A C 2.042 179.610 177.584 -0.026 0.000 1.181 31 A CA 1.637 53.652 52.037 -0.035 0.000 0.627 31 A CB -0.447 18.529 19.000 -0.040 0.000 0.818 31 A HN 0.453 nan 8.150 nan 0.000 0.445 32 K N -1.079 119.306 120.400 -0.024 0.000 2.025 32 K HA -0.062 4.258 4.320 -0.001 0.000 0.207 32 K C 2.199 178.794 176.600 -0.008 0.000 1.049 32 K CA 1.064 57.341 56.287 -0.016 0.000 0.933 32 K CB -0.430 32.058 32.500 -0.020 0.000 0.714 32 K HN 0.461 nan 8.250 nan 0.000 0.438 33 G N 0.827 109.624 108.800 -0.006 0.000 2.402 33 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.216 33 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.216 33 G C 1.572 176.469 174.900 -0.004 0.000 1.162 33 G CA 0.515 45.616 45.100 0.003 0.000 0.777 33 G HN 0.076 nan 8.290 nan 0.000 0.539 34 V N 1.540 121.445 119.914 -0.015 0.000 2.427 34 V HA -0.036 4.083 4.120 -0.001 0.000 0.248 34 V C 3.105 179.190 176.094 -0.015 0.000 1.051 34 V CA 1.887 64.173 62.300 -0.022 0.000 1.048 34 V CB -0.884 30.917 31.823 -0.036 0.000 0.666 34 V HN 0.430 nan 8.190 nan 0.000 0.456 35 G N -0.611 108.181 108.800 -0.013 0.000 2.433 35 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.216 35 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.216 35 G C 1.656 176.555 174.900 -0.001 0.000 1.186 35 G CA 1.243 46.338 45.100 -0.008 0.000 0.779 35 G HN 0.437 nan 8.290 nan 0.000 0.543 36 M N 0.593 120.194 119.600 0.001 0.000 2.108 36 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 36 M C 2.528 178.833 176.300 0.009 0.000 1.066 36 M CA 2.192 57.496 55.300 0.007 0.000 1.107 36 M CB -0.373 32.233 32.600 0.010 0.000 1.356 36 M HN 0.227 nan 8.290 nan 0.000 0.406 37 T N 0.007 114.564 114.554 0.006 0.000 2.821 37 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 37 T C 1.659 176.362 174.700 0.005 0.000 1.046 37 T CA 1.324 63.427 62.100 0.006 0.000 1.139 37 T CB -0.828 68.040 68.868 0.000 0.000 0.871 37 T HN 0.695 nan 8.240 nan 0.000 0.454 38 G N 1.421 110.223 108.800 0.003 0.000 2.418 38 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 38 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 38 G C 1.444 176.356 174.900 0.020 0.000 1.158 38 G CA 0.654 45.760 45.100 0.011 0.000 0.771 38 G HN 0.510 nan 8.290 nan 0.000 0.545 39 E N 0.489 120.698 120.200 0.015 0.000 2.077 39 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 39 E C 2.919 179.531 176.600 0.020 0.000 0.989 39 E CA 0.853 57.263 56.400 0.016 0.000 0.800 39 E CB -0.180 29.527 29.700 0.012 0.000 0.746 39 E HN 0.423 nan 8.360 nan 0.000 0.452 40 A N 1.359 124.190 122.820 0.019 0.000 1.898 40 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 40 A C 2.370 179.970 177.584 0.027 0.000 1.181 40 A CA 1.491 53.541 52.037 0.021 0.000 0.620 40 A CB -0.535 18.477 19.000 0.020 0.000 0.819 40 A HN 0.284 nan 8.150 nan 0.000 0.442 41 A N -0.028 122.809 122.820 0.028 0.000 1.902 41 A HA 0.175 4.495 4.320 -0.001 0.000 0.217 41 A C 2.495 180.116 177.584 0.061 0.000 1.181 41 A CA 2.003 54.064 52.037 0.039 0.000 0.623 41 A CB -0.996 18.020 19.000 0.027 0.000 0.818 41 A HN 1.020 nan 8.150 nan 0.000 0.443 42 A N -0.054 122.799 122.820 0.056 0.000 1.902 42 A HA 0.129 4.448 4.320 -0.001 0.000 0.217 42 A C 2.508 180.116 177.584 0.040 0.000 1.181 42 A CA 2.175 54.244 52.037 0.054 0.000 0.623 42 A CB -1.032 17.992 19.000 0.040 0.000 0.818 42 A HN 1.070 nan 8.150 nan 0.000 0.443 43 A N -0.545 122.294 122.820 0.032 0.000 1.902 43 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 43 A C 2.130 179.731 177.584 0.029 0.000 1.181 43 A CA 1.738 53.790 52.037 0.026 0.000 0.623 43 A CB -0.614 18.399 19.000 0.021 0.000 0.818 43 A HN 0.743 nan 8.150 nan 0.000 0.443 44 L N -0.184 121.061 121.223 0.035 0.000 2.083 44 L HA -0.105 4.235 4.340 -0.001 0.000 0.209 44 L C 2.303 179.199 176.870 0.044 0.000 1.083 44 L CA 2.759 57.622 54.840 0.038 0.000 0.752 44 L CB -1.015 41.069 42.059 0.042 0.000 0.899 44 L HN 0.337 nan 8.230 nan 0.000 0.433 45 T N -1.152 113.436 114.554 0.056 0.000 2.962 45 T HA -0.140 4.210 4.350 -0.001 0.000 0.270 45 T C 1.718 176.435 174.700 0.029 0.000 1.088 45 T CA 1.456 63.592 62.100 0.059 0.000 1.127 45 T CB -0.631 68.290 68.868 0.088 0.000 0.883 45 T HN 0.703 nan 8.240 nan 0.000 0.493 46 T N 0.323 114.891 114.554 0.023 0.000 2.929 46 T HA -0.068 4.281 4.350 -0.001 0.000 0.271 46 T C 2.051 176.758 174.700 0.011 0.000 1.085 46 T CA 1.427 63.534 62.100 0.012 0.000 1.125 46 T CB -0.267 68.608 68.868 0.011 0.000 0.874 46 T HN 0.510 nan 8.240 nan 0.000 0.494 47 S N -0.204 115.506 115.700 0.016 0.000 2.670 47 S HA 0.260 4.729 4.470 -0.001 0.000 0.241 47 S C 0.871 175.482 174.600 0.018 0.000 1.077 47 S CA -0.666 57.543 58.200 0.014 0.000 0.899 47 S CB 0.035 63.244 63.200 0.015 0.000 0.835 47 S HN 0.504 nan 8.310 nan 0.000 0.481 48 Q N 1.890 121.706 119.800 0.026 0.000 2.943 48 Q HA 0.361 4.700 4.340 -0.001 0.000 0.327 48 Q C -2.311 173.717 176.000 0.045 0.000 0.937 48 Q CA -1.886 53.936 55.803 0.031 0.000 0.914 48 Q CB 1.739 30.497 28.738 0.033 0.000 1.339 48 Q HN 0.367 nan 8.270 nan 0.000 0.417 49 P HA -0.203 nan 4.420 nan 0.000 0.226 49 P C 0.912 178.255 177.300 0.072 0.000 1.153 49 P CA 1.046 64.173 63.100 0.045 0.000 0.777 49 P CB 0.360 32.057 31.700 -0.006 0.000 0.794 50 E N 1.539 121.773 120.200 0.056 0.000 2.409 50 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 50 E C 0.985 177.636 176.600 0.086 0.000 1.024 50 E CA 0.972 57.409 56.400 0.062 0.000 0.861 50 E CB -0.528 29.194 29.700 0.035 0.000 0.788 50 E HN 0.270 nan 8.360 nan 0.000 0.521 51 K N 0.002 120.458 120.400 0.093 0.000 2.437 51 K HA 0.106 4.426 4.320 -0.001 0.000 0.198 51 K C 1.093 177.754 176.600 0.102 0.000 1.024 51 K CA -0.281 56.051 56.287 0.077 0.000 1.148 51 K CB -0.191 32.340 32.500 0.052 0.000 0.860 51 K HN 0.001 nan 8.250 nan 0.000 0.515 52 F N 1.479 121.426 119.950 -0.005 0.000 2.065 52 F HA -0.201 4.325 4.527 -0.001 0.000 0.298 52 F C 2.044 177.840 175.800 -0.008 0.000 1.112 52 F CA 2.092 60.088 58.000 -0.006 0.000 1.212 52 F CB -0.714 38.281 39.000 -0.008 0.000 0.975 52 F HN 0.085 nan 8.300 nan 0.000 0.476 53 G N -0.300 108.424 108.800 -0.128 0.000 2.446 53 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 53 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 53 G C 1.526 176.292 174.900 -0.223 0.000 1.168 53 G CA 0.847 45.807 45.100 -0.233 0.000 0.771 53 G HN 0.411 nan 8.290 nan 0.000 0.551 54 Q N 0.263 119.988 119.800 -0.124 0.000 2.119 54 Q HA 0.015 4.354 4.340 -0.001 0.000 0.201 54 Q C 3.014 178.948 176.000 -0.110 0.000 0.972 54 Q CA 1.274 57.021 55.803 -0.094 0.000 0.847 54 Q CB -0.451 28.260 28.738 -0.044 0.000 0.903 54 Q HN 0.471 nan 8.270 nan 0.000 0.433 55 A N 0.849 123.595 122.820 -0.124 0.000 1.933 55 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 55 A C 2.111 179.593 177.584 -0.170 0.000 1.175 55 A CA 1.073 53.047 52.037 -0.106 0.000 0.628 55 A CB -0.558 18.412 19.000 -0.051 0.000 0.814 55 A HN 0.305 nan 8.150 nan 0.000 0.444 56 L N -0.070 120.954 121.223 -0.330 0.000 2.046 56 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 56 L C 2.215 178.964 176.870 -0.202 0.000 1.077 56 L CA 1.571 56.206 54.840 -0.342 0.000 0.747 56 L CB -0.422 41.272 42.059 -0.608 0.000 0.896 56 L HN 0.437 nan 8.230 nan 0.000 0.432 57 I N -1.219 119.246 120.570 -0.175 0.000 2.163 57 I HA -0.351 3.818 4.170 -0.001 0.000 0.243 57 I C 2.360 178.428 176.117 -0.082 0.000 1.085 57 I CA 1.375 62.607 61.300 -0.114 0.000 1.347 57 I CB -0.323 37.620 38.000 -0.095 0.000 1.044 57 I HN 0.239 nan 8.210 nan 0.000 0.408 58 L N -0.021 121.160 121.223 -0.071 0.000 2.042 58 L HA -0.278 4.061 4.340 -0.001 0.000 0.210 58 L C 2.694 179.541 176.870 -0.039 0.000 1.076 58 L CA 1.484 56.300 54.840 -0.039 0.000 0.749 58 L CB -0.580 41.466 42.059 -0.021 0.000 0.893 58 L HN 0.354 nan 8.230 nan 0.000 0.432 59 Q N 0.113 119.879 119.800 -0.057 0.000 2.170 59 Q HA -0.203 4.136 4.340 -0.001 0.000 0.203 59 Q C 2.267 178.235 176.000 -0.054 0.000 0.976 59 Q CA 1.301 57.075 55.803 -0.049 0.000 0.858 59 Q CB 0.017 28.721 28.738 -0.057 0.000 0.907 59 Q HN 0.551 nan 8.270 nan 0.000 0.433 60 L N 0.040 121.222 121.223 -0.069 0.000 2.313 60 L HA -0.151 4.188 4.340 -0.001 0.000 0.214 60 L C 2.024 178.853 176.870 -0.068 0.000 1.119 60 L CA -0.074 54.721 54.840 -0.074 0.000 0.809 60 L CB -0.232 41.775 42.059 -0.086 0.000 0.933 60 L HN 0.249 nan 8.230 nan 0.000 0.449 61 L N 0.606 121.799 121.223 -0.049 0.000 1.990 61 L HA -0.157 4.183 4.340 -0.001 0.000 0.213 61 L C -0.329 176.523 176.870 -0.030 0.000 1.072 61 L CA 2.243 57.063 54.840 -0.033 0.000 0.755 61 L CB -2.208 39.846 42.059 -0.008 0.000 0.889 61 L HN 0.195 nan 8.230 nan 0.000 0.432 62 P HA 0.005 nan 4.420 nan 0.000 0.242 62 P C 1.302 178.574 177.300 -0.047 0.000 1.197 62 P CA 0.968 64.061 63.100 -0.012 0.000 0.765 62 P CB -0.232 31.469 31.700 0.001 0.000 0.936 63 G N -0.344 108.409 108.800 -0.079 0.000 2.880 63 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.209 63 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.209 63 G C 1.323 176.111 174.900 -0.185 0.000 1.157 63 G CA 0.728 45.760 45.100 -0.112 0.000 0.779 63 G HN 0.319 nan 8.290 nan 0.000 0.539 64 T N -1.196 113.211 114.554 -0.246 0.000 2.904 64 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 64 T C 2.181 176.476 174.700 -0.675 0.000 1.059 64 T CA 1.264 63.056 62.100 -0.514 0.000 1.137 64 T CB -0.144 68.383 68.868 -0.569 0.000 0.879 64 T HN 0.214 nan 8.240 nan 0.000 0.467 65 Q N 1.604 121.228 119.800 -0.293 0.000 2.045 65 Q HA 0.036 4.375 4.340 -0.001 0.000 0.206 65 Q C 2.666 178.652 176.000 -0.023 0.000 0.991 65 Q CA 2.155 57.928 55.803 -0.049 0.000 0.851 65 Q CB -1.177 27.600 28.738 0.066 0.000 0.911 65 Q HN 0.698 nan 8.270 nan 0.000 0.418 66 G N -0.278 108.487 108.800 -0.060 0.000 2.432 66 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 66 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 66 G C 1.266 176.169 174.900 0.006 0.000 1.135 66 G CA 0.659 45.753 45.100 -0.011 0.000 0.767 66 G HN 0.255 nan 8.290 nan 0.000 0.550 67 L N -1.038 120.111 121.223 -0.123 0.000 2.056 67 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 67 L C 2.652 179.564 176.870 0.069 0.000 1.078 67 L CA 0.871 55.657 54.840 -0.090 0.000 0.749 67 L CB -0.571 41.340 42.059 -0.246 0.000 0.901 67 L HN 0.255 nan 8.230 nan 0.000 0.433 68 Y N 0.118 120.420 120.300 0.005 0.000 2.128 68 Y HA -0.230 4.319 4.550 -0.001 0.000 0.284 68 Y C 2.666 178.743 175.900 0.295 0.000 1.154 68 Y CA 0.566 58.664 58.100 -0.003 0.000 1.149 68 Y CB -0.728 37.691 38.460 -0.069 0.000 0.976 68 Y HN 0.208 nan 8.280 nan 0.000 0.505 69 G N -0.256 108.779 108.800 0.390 0.000 2.418 69 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.217 69 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.217 69 G C 1.463 176.542 174.900 0.298 0.000 1.158 69 G CA 0.808 46.099 45.100 0.318 0.000 0.771 69 G HN 0.446 nan 8.290 nan 0.000 0.545 70 F N 1.209 121.247 119.950 0.148 0.000 2.134 70 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 70 F C 2.639 178.560 175.800 0.203 0.000 1.097 70 F CA 1.368 59.441 58.000 0.121 0.000 1.264 70 F CB -0.161 38.864 39.000 0.042 0.000 1.001 70 F HN 0.004 nan 8.300 nan 0.000 0.479 71 V N 0.703 120.838 119.914 0.368 0.000 2.343 71 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 71 V C 2.461 178.761 176.094 0.344 0.000 1.051 71 V CA 1.526 64.052 62.300 0.376 0.000 1.036 71 V CB -0.650 31.494 31.823 0.534 0.000 0.654 71 V HN 0.319 nan 8.190 nan 0.000 0.451 72 I N 0.677 121.473 120.570 0.376 0.000 2.163 72 I HA -0.235 3.935 4.170 -0.001 0.000 0.243 72 I C 2.726 178.906 176.117 0.106 0.000 1.085 72 I CA 2.025 63.462 61.300 0.229 0.000 1.347 72 I CB -1.673 36.470 38.000 0.238 0.000 1.044 72 I HN 0.315 nan 8.210 nan 0.000 0.408 73 A N 0.251 123.112 122.820 0.068 0.000 1.908 73 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 73 A C 2.306 179.864 177.584 -0.044 0.000 1.181 73 A CA 1.552 53.580 52.037 -0.015 0.000 0.627 73 A CB -1.087 17.878 19.000 -0.060 0.000 0.818 73 A HN 0.382 nan 8.150 nan 0.000 0.445 74 F N 0.104 119.904 119.950 -0.249 0.000 2.259 74 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 74 F C 1.834 177.628 175.800 -0.009 0.000 1.088 74 F CA 1.246 59.136 58.000 -0.182 0.000 1.358 74 F CB -0.161 38.653 39.000 -0.310 0.000 1.040 74 F HN 0.127 nan 8.300 nan 0.000 0.505 75 L N -0.314 120.931 121.223 0.037 0.000 2.093 75 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 75 L C 2.335 179.110 176.870 -0.158 0.000 1.085 75 L CA 1.178 55.982 54.840 -0.060 0.000 0.755 75 L CB -0.545 41.483 42.059 -0.052 0.000 0.904 75 L HN 0.134 nan 8.230 nan 0.000 0.435 76 I N -1.304 119.175 120.570 -0.151 0.000 2.252 76 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 76 I C 2.426 178.323 176.117 -0.367 0.000 1.102 76 I CA 1.236 62.345 61.300 -0.319 0.000 1.385 76 I CB -0.333 37.497 38.000 -0.282 0.000 1.064 76 I HN 0.135 nan 8.210 nan 0.000 0.414 77 F N 2.426 122.132 119.950 -0.407 0.000 2.091 77 F HA -0.249 4.277 4.527 -0.001 0.000 0.299 77 F C 2.248 177.788 175.800 -0.433 0.000 1.103 77 F CA 1.969 59.718 58.000 -0.418 0.000 1.228 77 F CB -0.366 38.363 39.000 -0.452 0.000 0.984 77 F HN 0.070 nan 8.300 nan 0.000 0.477 78 I N -2.051 118.195 120.570 -0.540 0.000 3.334 78 I HA -0.076 4.093 4.170 -0.001 0.000 0.282 78 I C 0.848 176.747 176.117 -0.364 0.000 1.313 78 I CA 1.111 62.110 61.300 -0.503 0.000 1.396 78 I CB -0.604 37.163 38.000 -0.388 0.000 1.054 78 I HN 0.120 nan 8.210 nan 0.000 0.495 79 N N 1.179 119.667 118.700 -0.353 0.000 2.187 79 N HA 0.215 4.954 4.740 -0.001 0.000 0.212 79 N C -0.039 175.280 175.510 -0.318 0.000 1.152 79 N CA -0.202 52.700 53.050 -0.247 0.000 0.872 79 N CB 1.165 39.592 38.487 -0.100 0.000 1.025 79 N HN 0.253 nan 8.380 nan 0.000 0.514 80 L N 1.506 122.467 121.223 -0.438 0.000 2.315 80 L HA 0.495 4.834 4.340 -0.001 0.000 0.283 80 L C 0.294 176.994 176.870 -0.283 0.000 1.089 80 L CA 0.055 54.661 54.840 -0.389 0.000 0.833 80 L CB 0.449 42.256 42.059 -0.420 0.000 1.170 80 L HN 0.020 nan 8.230 nan 0.000 0.442 81 G N 1.725 110.423 108.800 -0.170 0.000 2.696 81 G HA2 0.397 4.357 3.960 -0.001 0.000 0.295 81 G HA3 0.397 4.357 3.960 -0.001 0.000 0.295 81 G C 0.180 175.038 174.900 -0.069 0.000 1.398 81 G CA 0.059 45.088 45.100 -0.118 0.000 0.920 81 G HN 0.618 nan 8.290 nan 0.000 0.492 82 S N -0.342 115.321 115.700 -0.061 0.000 2.555 82 S HA -0.065 4.405 4.470 -0.001 0.000 0.230 82 S C 1.233 175.815 174.600 -0.031 0.000 0.978 82 S CA 1.287 59.461 58.200 -0.044 0.000 0.934 82 S CB 0.011 63.184 63.200 -0.044 0.000 0.766 82 S HN 0.648 nan 8.310 nan 0.000 0.533 83 D N 0.581 120.965 120.400 -0.027 0.000 2.349 83 D HA 0.068 4.708 4.640 -0.001 0.000 0.224 83 D C 0.560 176.861 176.300 0.002 0.000 1.029 83 D CA -0.153 53.837 54.000 -0.016 0.000 0.879 83 D CB -0.421 40.368 40.800 -0.019 0.000 0.906 83 D HN 0.431 nan 8.370 nan 0.000 0.528 84 M N 1.841 121.451 119.600 0.018 0.000 2.219 84 M HA 0.081 4.560 4.480 -0.001 0.000 0.353 84 M C 0.295 176.625 176.300 0.050 0.000 1.304 84 M CA -0.280 55.054 55.300 0.057 0.000 1.115 84 M CB 0.839 33.500 32.600 0.102 0.000 1.664 84 M HN 0.022 nan 8.290 nan 0.000 0.459 85 S N 3.394 119.122 115.700 0.046 0.000 2.624 85 S HA 0.170 4.640 4.470 -0.001 0.000 0.263 85 S C 0.887 175.532 174.600 0.075 0.000 1.287 85 S CA -0.987 57.236 58.200 0.038 0.000 0.990 85 S CB 1.134 64.342 63.200 0.012 0.000 0.950 85 S HN 0.648 nan 8.310 nan 0.000 0.561 86 V N 1.530 121.489 119.914 0.076 0.000 2.427 86 V HA -0.124 3.995 4.120 -0.001 0.000 0.248 86 V C 2.522 178.631 176.094 0.025 0.000 1.051 86 V CA 1.663 64.035 62.300 0.120 0.000 1.048 86 V CB -0.850 31.044 31.823 0.118 0.000 0.666 86 V HN 0.787 nan 8.190 nan 0.000 0.456 87 V N -0.368 119.538 119.914 -0.015 0.000 2.287 87 V HA -0.376 3.744 4.120 -0.001 0.000 0.248 87 V C 2.397 178.453 176.094 -0.062 0.000 1.053 87 V CA 2.529 64.795 62.300 -0.057 0.000 1.027 87 V CB -0.637 31.154 31.823 -0.055 0.000 0.646 87 V HN 0.603 nan 8.190 nan 0.000 0.447 88 Q N -0.154 119.626 119.800 -0.033 0.000 2.084 88 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 88 Q C 2.280 178.303 176.000 0.038 0.000 0.978 88 Q CA 1.874 57.636 55.803 -0.069 0.000 0.844 88 Q CB -0.504 28.225 28.738 -0.015 0.000 0.898 88 Q HN 0.666 nan 8.270 nan 0.000 0.426 89 G N 0.854 109.771 108.800 0.195 0.000 2.446 89 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 89 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 89 G C 1.337 176.385 174.900 0.247 0.000 1.168 89 G CA 0.860 46.169 45.100 0.348 0.000 0.771 89 G HN 0.324 nan 8.290 nan 0.000 0.551 90 L N 0.368 121.599 121.223 0.012 0.000 2.141 90 L HA -0.044 4.295 4.340 -0.001 0.000 0.209 90 L C 2.674 179.512 176.870 -0.053 0.000 1.094 90 L CA 0.605 55.371 54.840 -0.123 0.000 0.763 90 L CB -0.378 41.515 42.059 -0.277 0.000 0.908 90 L HN 0.119 nan 8.230 nan 0.000 0.437 91 N N 0.111 118.756 118.700 -0.091 0.000 2.166 91 N HA -0.160 4.579 4.740 -0.001 0.000 0.186 91 N C 1.800 177.232 175.510 -0.131 0.000 1.019 91 N CA 1.449 54.404 53.050 -0.158 0.000 0.856 91 N CB -0.364 37.955 38.487 -0.280 0.000 0.993 91 N HN 0.256 nan 8.380 nan 0.000 0.426 92 F N 0.470 120.423 119.950 0.005 0.000 2.146 92 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 92 F C 2.170 177.997 175.800 0.044 0.000 1.096 92 F CA 0.247 58.257 58.000 0.017 0.000 1.275 92 F CB -0.214 38.801 39.000 0.026 0.000 1.008 92 F HN 0.018 nan 8.300 nan 0.000 0.480 93 L N 0.514 121.885 121.223 0.247 0.000 2.017 93 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 93 L C 2.453 179.408 176.870 0.141 0.000 1.073 93 L CA 2.190 57.146 54.840 0.195 0.000 0.745 93 L CB -1.451 40.718 42.059 0.185 0.000 0.894 93 L HN 0.093 nan 8.230 nan 0.000 0.432 94 G N -1.133 107.716 108.800 0.082 0.000 2.442 94 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.219 94 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.219 94 G C 1.592 176.536 174.900 0.073 0.000 1.141 94 G CA 0.790 45.925 45.100 0.058 0.000 0.763 94 G HN 0.648 nan 8.290 nan 0.000 0.554 95 A N 1.165 124.028 122.820 0.072 0.000 2.019 95 A HA -0.004 4.316 4.320 -0.001 0.000 0.219 95 A C 2.681 180.332 177.584 0.112 0.000 1.164 95 A CA 2.381 54.462 52.037 0.074 0.000 0.644 95 A CB -0.551 18.490 19.000 0.069 0.000 0.805 95 A HN 0.747 nan 8.150 nan 0.000 0.449 96 S N -0.318 115.469 115.700 0.145 0.000 2.461 96 S HA 0.041 4.510 4.470 -0.001 0.000 0.228 96 S C 1.779 176.477 174.600 0.163 0.000 1.005 96 S CA 0.891 59.183 58.200 0.154 0.000 0.942 96 S CB -0.602 62.697 63.200 0.164 0.000 0.776 96 S HN 0.468 nan 8.310 nan 0.000 0.514 97 L N 1.305 122.638 121.223 0.184 0.000 2.017 97 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 97 L C -0.529 176.508 176.870 0.278 0.000 1.073 97 L CA 1.176 56.177 54.840 0.268 0.000 0.745 97 L CB -1.949 40.262 42.059 0.253 0.000 0.894 97 L HN 0.255 nan 8.230 nan 0.000 0.432 98 P HA -0.212 nan 4.420 nan 0.000 0.214 98 P C 1.780 179.205 177.300 0.208 0.000 1.163 98 P CA 1.374 64.587 63.100 0.189 0.000 0.889 98 P CB 0.036 31.815 31.700 0.131 0.000 0.790 99 I N -0.510 120.177 120.570 0.196 0.000 2.315 99 I HA -0.136 4.033 4.170 -0.001 0.000 0.248 99 I C 2.016 178.243 176.117 0.184 0.000 1.117 99 I CA 0.913 62.352 61.300 0.231 0.000 1.404 99 I CB -1.336 36.840 38.000 0.293 0.000 1.071 99 I HN -0.176 nan 8.210 nan 0.000 0.419 100 A N -0.025 122.853 122.820 0.098 0.000 1.865 100 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 100 A C 2.148 179.600 177.584 -0.221 0.000 1.191 100 A CA 2.270 54.245 52.037 -0.102 0.000 0.623 100 A CB -1.193 17.611 19.000 -0.326 0.000 0.826 100 A HN 0.442 nan 8.150 nan 0.000 0.444 101 F N -0.064 119.994 119.950 0.180 0.000 2.446 101 F HA -0.004 4.522 4.527 -0.001 0.000 0.292 101 F C 2.828 178.822 175.800 0.323 0.000 1.096 101 F CA 1.243 59.379 58.000 0.226 0.000 1.438 101 F CB -0.399 38.688 39.000 0.144 0.000 1.107 101 F HN 0.324 nan 8.300 nan 0.000 0.546 102 T N -2.259 112.521 114.554 0.377 0.000 2.867 102 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 102 T C 2.321 177.205 174.700 0.307 0.000 1.057 102 T CA 1.193 63.490 62.100 0.328 0.000 1.136 102 T CB -1.091 67.939 68.868 0.270 0.000 0.874 102 T HN 0.271 nan 8.240 nan 0.000 0.466 103 G N 1.740 110.696 108.800 0.260 0.000 2.421 103 G HA2 -0.079 3.880 3.960 -0.001 0.000 0.216 103 G HA3 -0.079 3.880 3.960 -0.001 0.000 0.216 103 G C 1.430 176.428 174.900 0.165 0.000 1.171 103 G CA 0.957 46.187 45.100 0.216 0.000 0.775 103 G HN 0.474 nan 8.290 nan 0.000 0.543 104 L N -0.291 121.017 121.223 0.142 0.000 1.970 104 L HA 0.066 4.406 4.340 -0.001 0.000 0.212 104 L C 2.574 179.427 176.870 -0.029 0.000 1.071 104 L CA 1.859 56.714 54.840 0.025 0.000 0.751 104 L CB -0.750 41.293 42.059 -0.027 0.000 0.889 104 L HN 0.210 nan 8.230 nan 0.000 0.432 105 F N -0.418 119.629 119.950 0.162 0.000 2.234 105 F HA -0.100 4.426 4.527 -0.001 0.000 0.296 105 F C 2.774 178.643 175.800 0.116 0.000 1.089 105 F CA 1.214 59.293 58.000 0.131 0.000 1.343 105 F CB -0.763 38.311 39.000 0.123 0.000 1.040 105 F HN 0.316 nan 8.300 nan 0.000 0.498 106 S N -0.359 115.522 115.700 0.302 0.000 2.436 106 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 106 S C 2.331 177.034 174.600 0.170 0.000 1.014 106 S CA 0.880 59.224 58.200 0.240 0.000 0.950 106 S CB -1.107 62.258 63.200 0.274 0.000 0.784 106 S HN 0.309 nan 8.310 nan 0.000 0.504 107 G N 2.060 110.941 108.800 0.135 0.000 2.418 107 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.217 107 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.217 107 G C 1.402 176.338 174.900 0.060 0.000 1.158 107 G CA 0.956 46.104 45.100 0.080 0.000 0.771 107 G HN 0.556 nan 8.290 nan 0.000 0.545 108 I N 1.350 121.952 120.570 0.053 0.000 2.179 108 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 108 I C 3.310 179.468 176.117 0.069 0.000 1.088 108 I CA 1.022 62.347 61.300 0.042 0.000 1.357 108 I CB -0.237 37.770 38.000 0.012 0.000 1.051 108 I HN 0.238 nan 8.210 nan 0.000 0.409 109 A N -0.046 122.837 122.820 0.105 0.000 1.902 109 A HA -0.299 4.020 4.320 -0.001 0.000 0.217 109 A C 2.313 179.951 177.584 0.090 0.000 1.181 109 A CA 1.965 54.064 52.037 0.103 0.000 0.623 109 A CB -0.744 18.332 19.000 0.126 0.000 0.818 109 A HN 0.516 nan 8.150 nan 0.000 0.443 110 Q N -0.804 119.056 119.800 0.099 0.000 2.119 110 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 110 Q C 2.047 178.085 176.000 0.064 0.000 0.972 110 Q CA 1.340 57.197 55.803 0.090 0.000 0.847 110 Q CB -0.483 28.312 28.738 0.095 0.000 0.903 110 Q HN 0.603 nan 8.270 nan 0.000 0.433 111 G N 0.932 109.762 108.800 0.051 0.000 2.442 111 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 111 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 111 G C 1.278 176.199 174.900 0.035 0.000 1.141 111 G CA 0.896 46.016 45.100 0.034 0.000 0.763 111 G HN 0.296 nan 8.290 nan 0.000 0.554 112 K N -0.127 120.298 120.400 0.041 0.000 2.057 112 K HA 0.010 4.329 4.320 -0.001 0.000 0.206 112 K C 2.563 179.185 176.600 0.036 0.000 1.050 112 K CA 1.042 57.350 56.287 0.035 0.000 0.935 112 K CB -0.191 32.330 32.500 0.035 0.000 0.715 112 K HN 0.236 nan 8.250 nan 0.000 0.439 113 V N 1.256 121.200 119.914 0.049 0.000 2.358 113 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 113 V C 2.332 178.470 176.094 0.073 0.000 1.047 113 V CA 1.949 64.285 62.300 0.060 0.000 1.035 113 V CB -0.672 31.203 31.823 0.087 0.000 0.658 113 V HN 0.327 nan 8.190 nan 0.000 0.452 114 A N 0.254 123.112 122.820 0.063 0.000 1.902 114 A HA -0.081 4.239 4.320 -0.001 0.000 0.217 114 A C 2.436 180.045 177.584 0.041 0.000 1.181 114 A CA 2.007 54.075 52.037 0.052 0.000 0.623 114 A CB -0.783 18.237 19.000 0.033 0.000 0.818 114 A HN 0.555 nan 8.150 nan 0.000 0.443 115 A N -0.092 122.748 122.820 0.034 0.000 1.902 115 A HA 0.146 4.465 4.320 -0.001 0.000 0.217 115 A C 2.480 180.083 177.584 0.032 0.000 1.181 115 A CA 2.067 54.121 52.037 0.028 0.000 0.623 115 A CB -0.979 18.035 19.000 0.023 0.000 0.818 115 A HN 1.081 nan 8.150 nan 0.000 0.443 116 A N -0.529 122.312 122.820 0.035 0.000 1.972 116 A HA 0.132 4.452 4.320 -0.001 0.000 0.219 116 A C 2.337 179.955 177.584 0.058 0.000 1.169 116 A CA 1.778 53.836 52.037 0.035 0.000 0.635 116 A CB -1.250 17.761 19.000 0.018 0.000 0.810 116 A HN 0.746 nan 8.150 nan 0.000 0.446 117 G N -0.077 108.770 108.800 0.079 0.000 2.443 117 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.219 117 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.219 117 G C 1.327 176.266 174.900 0.065 0.000 1.131 117 G CA 0.927 46.085 45.100 0.097 0.000 0.775 117 G HN 0.386 nan 8.290 nan 0.000 0.547 118 I N 0.625 121.222 120.570 0.045 0.000 2.335 118 I HA -0.137 4.033 4.170 -0.001 0.000 0.251 118 I C 2.691 178.832 176.117 0.039 0.000 1.129 118 I CA 1.064 62.385 61.300 0.035 0.000 1.402 118 I CB -0.689 37.327 38.000 0.027 0.000 1.069 118 I HN 0.205 nan 8.210 nan 0.000 0.424 119 Q N 0.320 120.145 119.800 0.042 0.000 2.172 119 Q HA -0.042 4.297 4.340 -0.001 0.000 0.200 119 Q C 2.357 178.387 176.000 0.050 0.000 0.964 119 Q CA 1.081 56.909 55.803 0.040 0.000 0.855 119 Q CB -0.117 28.641 28.738 0.033 0.000 0.918 119 Q HN 0.539 nan 8.270 nan 0.000 0.444 120 I N 0.178 120.788 120.570 0.066 0.000 2.226 120 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 120 I C 2.180 178.340 176.117 0.072 0.000 1.100 120 I CA 0.596 61.945 61.300 0.081 0.000 1.374 120 I CB -0.325 37.742 38.000 0.112 0.000 1.057 120 I HN 0.159 nan 8.210 nan 0.000 0.413 121 L N 1.337 122.595 121.223 0.057 0.000 2.042 121 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 121 L C 2.570 179.465 176.870 0.041 0.000 1.076 121 L CA 2.128 56.994 54.840 0.043 0.000 0.749 121 L CB -0.867 41.209 42.059 0.030 0.000 0.893 121 L HN 0.200 nan 8.230 nan 0.000 0.432 122 A N -0.803 122.041 122.820 0.040 0.000 1.883 122 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 122 A C 2.266 179.873 177.584 0.038 0.000 1.186 122 A CA 1.934 53.992 52.037 0.036 0.000 0.624 122 A CB -0.360 18.659 19.000 0.033 0.000 0.822 122 A HN 0.455 nan 8.150 nan 0.000 0.444 123 K N -1.178 119.248 120.400 0.044 0.000 2.244 123 K HA 0.126 4.445 4.320 -0.001 0.000 0.200 123 K C -0.035 176.601 176.600 0.060 0.000 1.052 123 K CA 0.544 56.858 56.287 0.045 0.000 0.980 123 K CB 0.378 32.902 32.500 0.041 0.000 0.838 123 K HN 0.250 nan 8.250 nan 0.000 0.481 124 K N 1.441 121.889 120.400 0.080 0.000 3.029 124 K HA 0.198 4.517 4.320 -0.001 0.000 0.169 124 K C -2.325 174.341 176.600 0.110 0.000 1.090 124 K CA -1.253 55.111 56.287 0.127 0.000 0.883 124 K CB 1.674 34.290 32.500 0.192 0.000 1.080 124 K HN -0.138 nan 8.250 nan 0.000 0.613 125 P HA -0.243 nan 4.420 nan 0.000 0.217 125 P C 1.094 178.387 177.300 -0.012 0.000 1.148 125 P CA 1.363 64.478 63.100 0.025 0.000 0.828 125 P CB 0.301 32.009 31.700 0.014 0.000 0.783 126 E N -0.318 119.846 120.200 -0.059 0.000 2.409 126 E HA -0.196 4.153 4.350 -0.001 0.000 0.198 126 E C 0.882 177.290 176.600 -0.320 0.000 1.024 126 E CA 1.109 57.395 56.400 -0.191 0.000 0.861 126 E CB -0.981 28.569 29.700 -0.249 0.000 0.788 126 E HN 0.450 nan 8.360 nan 0.000 0.521 127 H N -0.262 118.804 119.070 -0.005 0.000 2.528 127 H HA 0.422 4.977 4.556 -0.001 0.000 0.282 127 H C 1.457 176.773 175.328 -0.021 0.000 1.097 127 H CA 0.417 56.458 56.048 -0.013 0.000 1.121 127 H CB 0.751 30.514 29.762 0.001 0.000 1.590 127 H HN 0.288 nan 8.280 nan 0.000 0.553 128 A N 0.559 123.408 122.820 0.048 0.000 2.024 128 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 128 A C 2.371 179.953 177.584 -0.004 0.000 1.164 128 A CA 1.828 53.880 52.037 0.026 0.000 0.643 128 A CB -0.596 18.406 19.000 0.004 0.000 0.806 128 A HN 0.244 nan 8.150 nan 0.000 0.451 129 T N 0.031 114.570 114.554 -0.024 0.000 2.803 129 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 129 T C 1.834 176.472 174.700 -0.103 0.000 1.052 129 T CA 1.759 63.827 62.100 -0.053 0.000 1.136 129 T CB -0.206 68.631 68.868 -0.052 0.000 0.864 129 T HN 0.618 nan 8.240 nan 0.000 0.467 130 K N 0.545 120.875 120.400 -0.116 0.000 2.057 130 K HA -0.045 4.275 4.320 -0.001 0.000 0.207 130 K C 2.630 178.989 176.600 -0.401 0.000 1.049 130 K CA 1.240 57.339 56.287 -0.314 0.000 0.931 130 K CB -0.470 31.890 32.500 -0.233 0.000 0.714 130 K HN 0.375 nan 8.250 nan 0.000 0.440 131 G N 1.528 110.278 108.800 -0.083 0.000 2.418 131 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 131 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 131 G C 1.517 176.441 174.900 0.041 0.000 1.158 131 G CA 0.704 45.851 45.100 0.079 0.000 0.771 131 G HN 0.138 nan 8.290 nan 0.000 0.545 132 I N 0.481 121.037 120.570 -0.024 0.000 2.179 132 I HA -0.154 4.015 4.170 -0.001 0.000 0.242 132 I C 2.664 178.762 176.117 -0.031 0.000 1.088 132 I CA 0.856 62.143 61.300 -0.021 0.000 1.357 132 I CB -0.195 37.782 38.000 -0.038 0.000 1.051 132 I HN 0.149 nan 8.210 nan 0.000 0.409 133 I N 0.103 120.604 120.570 -0.115 0.000 2.179 133 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 133 I C 2.404 178.499 176.117 -0.037 0.000 1.088 133 I CA 1.748 62.971 61.300 -0.128 0.000 1.357 133 I CB -0.446 37.414 38.000 -0.233 0.000 1.051 133 I HN 0.089 nan 8.210 nan 0.000 0.409 134 F N 0.829 120.795 119.950 0.025 0.000 2.091 134 F HA -0.331 4.195 4.527 -0.001 0.000 0.299 134 F C 2.678 178.502 175.800 0.039 0.000 1.103 134 F CA 1.032 59.050 58.000 0.031 0.000 1.228 134 F CB -0.506 38.510 39.000 0.027 0.000 0.984 134 F HN 0.068 nan 8.300 nan 0.000 0.477 135 A N -0.008 122.944 122.820 0.220 0.000 1.930 135 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 135 A C 2.276 179.925 177.584 0.108 0.000 1.175 135 A CA 1.431 53.552 52.037 0.140 0.000 0.627 135 A CB -1.112 17.946 19.000 0.097 0.000 0.815 135 A HN 0.332 nan 8.150 nan 0.000 0.443 136 A N -0.926 121.942 122.820 0.079 0.000 2.070 136 A HA -0.069 4.250 4.320 -0.001 0.000 0.220 136 A C 2.006 179.629 177.584 0.065 0.000 1.159 136 A CA 1.662 53.731 52.037 0.054 0.000 0.656 136 A CB -0.458 18.554 19.000 0.020 0.000 0.800 136 A HN 0.419 nan 8.150 nan 0.000 0.453 137 M N -0.361 119.301 119.600 0.103 0.000 2.358 137 M HA -0.067 4.412 4.480 -0.001 0.000 0.264 137 M C 1.877 178.275 176.300 0.162 0.000 1.064 137 M CA 1.059 56.430 55.300 0.119 0.000 1.093 137 M CB -1.126 31.574 32.600 0.167 0.000 1.401 137 M HN 0.250 nan 8.290 nan 0.000 0.440 138 V N -0.425 119.599 119.914 0.184 0.000 2.871 138 V HA -0.145 3.974 4.120 -0.001 0.000 0.256 138 V C 2.243 178.457 176.094 0.200 0.000 1.082 138 V CA 1.247 63.707 62.300 0.266 0.000 1.105 138 V CB -0.751 31.198 31.823 0.211 0.000 0.713 138 V HN 0.334 nan 8.190 nan 0.000 0.473 139 E N 1.058 121.314 120.200 0.092 0.000 2.160 139 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 139 E C 2.126 178.701 176.600 -0.041 0.000 0.991 139 E CA 1.832 58.273 56.400 0.067 0.000 0.810 139 E CB -0.488 29.247 29.700 0.058 0.000 0.742 139 E HN 0.579 nan 8.360 nan 0.000 0.466 140 T N -0.187 114.225 114.554 -0.238 0.000 2.649 140 T HA -0.257 4.092 4.350 -0.001 0.000 0.268 140 T C 1.354 175.721 174.700 -0.555 0.000 1.036 140 T CA 2.072 63.859 62.100 -0.521 0.000 1.157 140 T CB -0.611 67.704 68.868 -0.922 0.000 0.861 140 T HN 0.377 nan 8.240 nan 0.000 0.445 141 Y N 0.863 121.212 120.300 0.082 0.000 2.395 141 Y HA 0.275 4.824 4.550 -0.001 0.000 0.293 141 Y C 2.663 178.631 175.900 0.114 0.000 1.123 141 Y CA 0.272 58.425 58.100 0.089 0.000 1.227 141 Y CB -0.521 37.993 38.460 0.090 0.000 1.012 141 Y HN 0.200 nan 8.280 nan 0.000 0.552 142 A N 0.510 123.448 122.820 0.195 0.000 1.898 142 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 142 A C 2.144 179.762 177.584 0.056 0.000 1.181 142 A CA 1.403 53.567 52.037 0.212 0.000 0.620 142 A CB -0.917 18.277 19.000 0.324 0.000 0.819 142 A HN 0.471 nan 8.150 nan 0.000 0.442 143 I N -0.201 120.331 120.570 -0.063 0.000 2.179 143 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 143 I C 2.345 178.444 176.117 -0.030 0.000 1.088 143 I CA 1.084 62.278 61.300 -0.177 0.000 1.357 143 I CB -0.342 37.562 38.000 -0.160 0.000 1.051 143 I HN 0.291 nan 8.210 nan 0.000 0.409 144 L N 0.348 121.566 121.223 -0.008 0.000 2.046 144 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 144 L C 2.697 179.614 176.870 0.078 0.000 1.077 144 L CA 1.644 56.504 54.840 0.035 0.000 0.747 144 L CB -1.260 40.834 42.059 0.059 0.000 0.896 144 L HN 0.334 nan 8.230 nan 0.000 0.432 145 G N -0.313 108.560 108.800 0.122 0.000 2.418 145 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 145 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 145 G C 1.481 176.473 174.900 0.153 0.000 1.158 145 G CA 0.601 45.791 45.100 0.151 0.000 0.771 145 G HN 0.290 nan 8.290 nan 0.000 0.545 146 F N 1.388 121.325 119.950 -0.021 0.000 2.095 146 F HA -0.106 4.420 4.527 -0.001 0.000 0.298 146 F C 2.683 178.500 175.800 0.028 0.000 1.104 146 F CA 1.507 59.483 58.000 -0.040 0.000 1.232 146 F CB -0.399 38.407 39.000 -0.323 0.000 0.987 146 F HN 0.007 nan 8.300 nan 0.000 0.475 147 V N 0.728 120.606 119.914 -0.060 0.000 2.295 147 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 147 V C 2.499 178.565 176.094 -0.047 0.000 1.049 147 V CA 1.659 63.889 62.300 -0.116 0.000 1.024 147 V CB -0.677 31.122 31.823 -0.040 0.000 0.648 147 V HN 0.323 nan 8.190 nan 0.000 0.447 148 I N -0.053 120.516 120.570 -0.003 0.000 2.179 148 I HA -0.178 3.992 4.170 -0.001 0.000 0.242 148 I C 2.621 178.746 176.117 0.012 0.000 1.088 148 I CA 1.580 62.891 61.300 0.018 0.000 1.357 148 I CB -1.403 36.620 38.000 0.038 0.000 1.051 148 I HN 0.276 nan 8.210 nan 0.000 0.409 149 S N 0.684 116.389 115.700 0.009 0.000 2.370 149 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 149 S C 1.971 176.547 174.600 -0.040 0.000 1.033 149 S CA 1.358 59.563 58.200 0.008 0.000 1.011 149 S CB -0.516 62.710 63.200 0.045 0.000 0.852 149 S HN 0.391 nan 8.310 nan 0.000 0.457 150 F N 1.948 121.721 119.950 -0.296 0.000 2.095 150 F HA -0.109 4.417 4.527 -0.001 0.000 0.298 150 F C 1.890 177.601 175.800 -0.149 0.000 1.104 150 F CA 1.373 59.188 58.000 -0.308 0.000 1.232 150 F CB -0.271 38.407 39.000 -0.535 0.000 0.987 150 F HN 0.110 nan 8.300 nan 0.000 0.475 151 L N -0.371 120.916 121.223 0.106 0.000 2.046 151 L HA -0.248 4.091 4.340 -0.001 0.000 0.208 151 L C 2.402 179.249 176.870 -0.039 0.000 1.077 151 L CA 1.122 55.993 54.840 0.052 0.000 0.747 151 L CB -0.682 41.409 42.059 0.052 0.000 0.896 151 L HN 0.232 nan 8.230 nan 0.000 0.432 152 L N -1.271 119.926 121.223 -0.043 0.000 2.109 152 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 152 L C 2.459 179.267 176.870 -0.104 0.000 1.086 152 L CA 0.556 55.357 54.840 -0.066 0.000 0.760 152 L CB -0.308 41.731 42.059 -0.034 0.000 0.910 152 L HN 0.051 nan 8.230 nan 0.000 0.437 153 V N 0.165 120.030 119.914 -0.083 0.000 2.307 153 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 153 V C 2.318 178.373 176.094 -0.064 0.000 1.045 153 V CA 1.524 63.820 62.300 -0.007 0.000 1.024 153 V CB -0.328 31.486 31.823 -0.016 0.000 0.651 153 V HN 0.361 nan 8.190 nan 0.000 0.449 154 L N 0.069 121.190 121.223 -0.170 0.000 2.265 154 L HA -0.118 4.221 4.340 -0.001 0.000 0.215 154 L C 1.936 178.738 176.870 -0.113 0.000 1.117 154 L CA 1.281 56.034 54.840 -0.145 0.000 0.782 154 L CB -0.500 41.460 42.059 -0.166 0.000 0.914 154 L HN 0.446 nan 8.230 nan 0.000 0.441 155 N N -0.441 118.176 118.700 -0.138 0.000 2.205 155 N HA 0.148 4.888 4.740 -0.001 0.000 0.201 155 N C 0.816 176.193 175.510 -0.221 0.000 1.128 155 N CA 0.075 53.041 53.050 -0.140 0.000 0.867 155 N CB 0.768 39.194 38.487 -0.102 0.000 0.996 155 N HN 0.161 nan 8.380 nan 0.000 0.503 156 A N 0.000 122.594 122.820 -0.376 0.000 2.254 156 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 156 A CA 0.000 51.662 52.037 -0.624 0.000 0.836 156 A CB 0.000 18.099 19.000 -1.501 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486