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 1c80_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSIYLCRHG ESELNLRGRI GGDSGLSARG KQYAYALANF IRSQGISSLK DATA SEQUENCE VWTSHMKRTI QTAEALGVPY EQWKALNEID AGVCEEMTYE EIQEHYPEEF DATA SEQUENCE ALRDQDKYRY RYPKGESYED LVQRLEPVIM ELERQENVLV ICHQAVMRCL DATA SEQUENCE LAYFLDKSSD ELPYLKCPLH TVLKLTPVAY GCRVESIYLN V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 R N 1.608 122.097 120.500 -0.019 0.000 2.577 2 R HA 0.864 5.210 4.340 0.010 0.000 0.269 2 R C -0.575 175.688 176.300 -0.061 0.000 1.084 2 R CA -0.159 55.926 56.100 -0.025 0.000 1.163 2 R CB 1.139 31.426 30.300 -0.023 0.000 1.100 2 R HN 0.755 nan 8.270 nan 0.000 0.547 3 S N 1.450 117.107 115.700 -0.071 0.000 2.537 3 S HA 0.475 4.951 4.470 0.010 0.000 0.270 3 S C -0.604 173.888 174.600 -0.181 0.000 1.142 3 S CA -1.038 57.057 58.200 -0.175 0.000 0.870 3 S CB 1.132 64.186 63.200 -0.243 0.000 1.112 3 S HN 0.578 nan 8.310 nan 0.000 0.466 4 I N 2.579 122.961 120.570 -0.313 0.000 2.362 4 I HA 0.358 4.534 4.170 0.010 0.000 0.289 4 I C -1.338 174.617 176.117 -0.271 0.000 0.994 4 I CA -0.716 60.422 61.300 -0.270 0.000 1.158 4 I CB 1.027 38.761 38.000 -0.444 0.000 1.315 4 I HN 0.643 nan 8.210 nan 0.000 0.451 5 Y N 6.722 126.940 120.300 -0.138 0.000 2.341 5 Y HA 0.527 5.082 4.550 0.009 0.000 0.340 5 Y C -0.088 175.776 175.900 -0.061 0.000 0.997 5 Y CA -0.521 57.549 58.100 -0.051 0.000 1.149 5 Y CB 0.875 39.354 38.460 0.031 0.000 1.171 5 Y HN 0.321 nan 8.280 nan 0.000 0.494 6 L N 4.972 126.235 121.223 0.068 0.000 2.346 6 L HA 0.784 5.129 4.340 0.010 0.000 0.276 6 L C -0.533 176.382 176.870 0.074 0.000 1.006 6 L CA -0.750 54.120 54.840 0.050 0.000 0.817 6 L CB 1.454 43.523 42.059 0.016 0.000 1.272 6 L HN 0.876 nan 8.230 nan 0.000 0.421 7 C N 0.821 120.168 119.300 0.079 0.000 3.312 7 C HA 0.576 5.042 4.460 0.010 0.000 0.332 7 C C -0.514 174.502 174.990 0.043 0.000 1.340 7 C CA -1.174 57.891 59.018 0.077 0.000 1.265 7 C CB 2.159 29.990 27.740 0.151 0.000 1.563 7 C HN 0.889 nan 8.230 nan 0.000 0.471 8 R N 0.425 120.910 120.500 -0.025 0.000 2.541 8 R HA 0.514 4.860 4.340 0.010 0.000 0.263 8 R C 0.167 176.391 176.300 -0.127 0.000 1.112 8 R CA -0.256 55.755 56.100 -0.149 0.000 1.170 8 R CB 0.574 30.668 30.300 -0.344 0.000 1.167 8 R HN 0.994 nan 8.270 nan 0.000 0.582 9 H N -1.429 117.620 119.070 -0.034 0.000 2.730 9 H HA 0.265 4.827 4.556 0.010 0.000 0.376 9 H C 0.643 176.048 175.328 0.129 0.000 1.299 9 H CA -0.319 55.742 56.048 0.022 0.000 1.447 9 H CB 0.002 29.722 29.762 -0.070 0.000 1.493 9 H HN 0.676 nan 8.280 nan 0.000 0.619 10 G N -0.497 108.481 108.800 0.297 0.000 2.636 10 G HA2 0.035 4.001 3.960 0.010 0.000 0.246 10 G HA3 0.035 4.001 3.960 0.010 0.000 0.246 10 G C -0.446 174.629 174.900 0.292 0.000 1.216 10 G CA -0.602 44.711 45.100 0.355 0.000 0.854 10 G HN 0.887 nan 8.290 nan 0.000 0.572 11 E N -0.466 119.914 120.200 0.299 0.000 2.529 11 E HA 0.153 4.508 4.350 0.010 0.000 0.259 11 E C 0.741 177.471 176.600 0.216 0.000 0.966 11 E CA 0.078 56.586 56.400 0.180 0.000 0.937 11 E CB 0.285 30.069 29.700 0.140 0.000 0.923 11 E HN 0.482 nan 8.360 nan 0.000 0.468 12 S N 3.563 119.392 115.700 0.215 0.000 2.722 12 S HA 0.213 4.689 4.470 0.010 0.000 0.292 12 S C 0.897 175.557 174.600 0.100 0.000 1.135 12 S CA -0.856 57.430 58.200 0.144 0.000 1.003 12 S CB 1.561 64.817 63.200 0.094 0.000 1.067 12 S HN 0.597 nan 8.310 nan 0.000 0.546 13 E N 0.715 120.958 120.200 0.071 0.000 2.038 13 E HA -0.117 4.239 4.350 0.010 0.000 0.195 13 E C 1.958 178.592 176.600 0.056 0.000 1.000 13 E CA 1.330 57.764 56.400 0.058 0.000 0.803 13 E CB -0.682 29.044 29.700 0.043 0.000 0.750 13 E HN 0.656 nan 8.360 nan 0.000 0.448 14 L N 1.248 122.501 121.223 0.051 0.000 2.083 14 L HA -0.184 4.162 4.340 0.010 0.000 0.209 14 L C 2.210 179.122 176.870 0.070 0.000 1.083 14 L CA 0.763 55.633 54.840 0.049 0.000 0.752 14 L CB -0.494 41.584 42.059 0.033 0.000 0.899 14 L HN 0.085 nan 8.230 nan 0.000 0.433 15 N N 0.292 119.045 118.700 0.088 0.000 2.025 15 N HA -0.216 4.530 4.740 0.010 0.000 0.194 15 N C 1.776 177.334 175.510 0.079 0.000 1.044 15 N CA 1.316 54.425 53.050 0.097 0.000 0.851 15 N CB -0.494 38.061 38.487 0.114 0.000 1.036 15 N HN 0.133 nan 8.380 nan 0.000 0.422 16 L N 1.473 122.739 121.223 0.072 0.000 2.079 16 L HA -0.062 4.284 4.340 0.010 0.000 0.210 16 L C 1.867 178.777 176.870 0.067 0.000 1.081 16 L CA 1.584 56.461 54.840 0.063 0.000 0.752 16 L CB -0.238 41.859 42.059 0.064 0.000 0.896 16 L HN 0.053 nan 8.230 nan 0.000 0.433 17 R N -0.773 119.768 120.500 0.067 0.000 2.323 17 R HA 0.164 4.510 4.340 0.010 0.000 0.198 17 R C 1.068 177.419 176.300 0.085 0.000 0.988 17 R CA 0.635 56.774 56.100 0.065 0.000 1.041 17 R CB -0.138 30.192 30.300 0.050 0.000 0.926 17 R HN 0.579 nan 8.270 nan 0.000 0.476 18 G N 0.996 109.862 108.800 0.110 0.000 2.132 18 G HA2 -0.288 3.678 3.960 0.010 0.000 0.234 18 G HA3 -0.288 3.678 3.960 0.010 0.000 0.234 18 G C -0.173 174.812 174.900 0.141 0.000 0.989 18 G CA -0.188 45.020 45.100 0.179 0.000 0.676 18 G HN 0.270 nan 8.290 nan 0.000 0.522 19 R N -0.322 120.224 120.500 0.077 0.000 2.803 19 R HA 0.769 5.114 4.340 0.010 0.000 0.276 19 R C 0.795 177.121 176.300 0.042 0.000 0.978 19 R CA -0.701 55.411 56.100 0.020 0.000 0.939 19 R CB 1.628 31.921 30.300 -0.011 0.000 1.179 19 R HN 0.497 nan 8.270 nan 0.000 0.472 20 I N -1.100 119.479 120.570 0.015 0.000 2.664 20 I HA 0.738 4.914 4.170 0.010 0.000 0.308 20 I C 0.744 176.860 176.117 -0.003 0.000 0.984 20 I CA -0.150 61.166 61.300 0.028 0.000 1.213 20 I CB 1.236 39.254 38.000 0.030 0.000 1.379 20 I HN 0.758 nan 8.210 nan 0.000 0.501 21 G N 2.868 111.670 108.800 0.002 0.000 2.582 21 G HA2 0.161 4.127 3.960 0.010 0.000 0.288 21 G HA3 0.161 4.127 3.960 0.010 0.000 0.288 21 G C 0.535 175.418 174.900 -0.028 0.000 1.247 21 G CA 0.252 45.334 45.100 -0.029 0.000 0.972 21 G HN 2.582 nan 8.290 nan 0.000 0.557 22 G N -1.136 107.638 108.800 -0.042 0.000 2.698 22 G HA2 0.296 4.262 3.960 0.010 0.000 0.233 22 G HA3 0.296 4.262 3.960 0.010 0.000 0.233 22 G C -0.203 174.678 174.900 -0.031 0.000 1.352 22 G CA 1.089 46.169 45.100 -0.033 0.000 0.879 22 G HN 2.241 nan 8.290 nan 0.000 0.567 23 D N -0.331 120.058 120.400 -0.019 0.000 2.735 23 D HA 0.491 5.137 4.640 0.010 0.000 0.291 23 D C 0.640 176.937 176.300 -0.005 0.000 1.205 23 D CA 0.611 54.604 54.000 -0.011 0.000 0.777 23 D CB -0.057 40.742 40.800 -0.001 0.000 1.234 23 D HN 0.864 nan 8.370 nan 0.000 0.520 24 S N -0.676 115.018 115.700 -0.010 0.000 2.672 24 S HA 0.845 5.321 4.470 0.010 0.000 0.276 24 S C 0.945 175.546 174.600 0.001 0.000 1.207 24 S CA -0.490 57.711 58.200 0.001 0.000 1.002 24 S CB 1.753 64.960 63.200 0.011 0.000 0.998 24 S HN 0.203 nan 8.310 nan 0.000 0.542 25 G N 0.059 108.869 108.800 0.016 0.000 2.563 25 G HA2 0.508 4.474 3.960 0.010 0.000 0.283 25 G HA3 0.508 4.474 3.960 0.010 0.000 0.283 25 G C -0.368 174.557 174.900 0.042 0.000 1.309 25 G CA -1.209 43.905 45.100 0.023 0.000 1.022 25 G HN 0.765 nan 8.290 nan 0.000 0.501 26 L N 0.543 121.797 121.223 0.051 0.000 2.417 26 L HA 0.291 4.636 4.340 0.010 0.000 0.268 26 L C 1.241 178.157 176.870 0.077 0.000 1.158 26 L CA -0.541 54.347 54.840 0.080 0.000 0.819 26 L CB 1.231 43.331 42.059 0.068 0.000 1.112 26 L HN 0.671 nan 8.230 nan 0.000 0.458 27 S N 1.360 117.118 115.700 0.097 0.000 2.681 27 S HA 0.400 4.876 4.470 0.010 0.000 0.270 27 S C 1.058 175.712 174.600 0.090 0.000 1.209 27 S CA -0.186 58.067 58.200 0.088 0.000 0.988 27 S CB 1.480 64.737 63.200 0.096 0.000 1.006 27 S HN 0.681 nan 8.310 nan 0.000 0.558 28 A N 0.845 123.715 122.820 0.083 0.000 1.883 28 A HA -0.133 4.192 4.320 0.010 0.000 0.217 28 A C 2.300 179.944 177.584 0.101 0.000 1.186 28 A CA 1.803 53.891 52.037 0.085 0.000 0.624 28 A CB -0.957 18.087 19.000 0.074 0.000 0.822 28 A HN 0.907 nan 8.150 nan 0.000 0.444 29 R N -0.788 119.779 120.500 0.110 0.000 2.092 29 R HA -0.083 4.263 4.340 0.010 0.000 0.231 29 R C 2.269 178.659 176.300 0.150 0.000 1.119 29 R CA 1.306 57.485 56.100 0.131 0.000 0.970 29 R CB -0.607 29.788 30.300 0.158 0.000 0.864 29 R HN 0.491 nan 8.270 nan 0.000 0.440 30 G N 0.990 109.893 108.800 0.172 0.000 2.440 30 G HA2 -0.271 3.695 3.960 0.010 0.000 0.218 30 G HA3 -0.271 3.695 3.960 0.010 0.000 0.218 30 G C 1.150 176.120 174.900 0.117 0.000 1.154 30 G CA 0.843 46.066 45.100 0.205 0.000 0.767 30 G HN 0.326 nan 8.290 nan 0.000 0.552 31 K N 0.045 120.484 120.400 0.064 0.000 2.097 31 K HA -0.074 4.252 4.320 0.010 0.000 0.206 31 K C 2.688 179.268 176.600 -0.033 0.000 1.049 31 K CA 1.122 57.390 56.287 -0.032 0.000 0.933 31 K CB -0.120 32.406 32.500 0.044 0.000 0.717 31 K HN 0.215 nan 8.250 nan 0.000 0.442 32 Q N 0.044 119.906 119.800 0.104 0.000 2.084 32 Q HA -0.204 4.142 4.340 0.010 0.000 0.202 32 Q C 2.077 178.104 176.000 0.044 0.000 0.978 32 Q CA 1.491 57.389 55.803 0.157 0.000 0.844 32 Q CB -0.441 28.360 28.738 0.105 0.000 0.898 32 Q HN 0.457 nan 8.270 nan 0.000 0.426 33 Y N 1.262 121.448 120.300 -0.191 0.000 2.224 33 Y HA -0.148 4.408 4.550 0.009 0.000 0.289 33 Y C 2.203 177.981 175.900 -0.204 0.000 1.146 33 Y CA 1.203 59.105 58.100 -0.331 0.000 1.182 33 Y CB -0.430 37.600 38.460 -0.716 0.000 0.983 33 Y HN 0.083 nan 8.280 nan 0.000 0.524 34 A N -0.300 122.291 122.820 -0.382 0.000 1.908 34 A HA -0.224 4.102 4.320 0.010 0.000 0.218 34 A C 1.918 179.230 177.584 -0.452 0.000 1.181 34 A CA 1.970 53.713 52.037 -0.490 0.000 0.627 34 A CB -1.397 17.322 19.000 -0.467 0.000 0.818 34 A HN 0.620 nan 8.150 nan 0.000 0.445 35 Y N -0.385 119.808 120.300 -0.179 0.000 2.314 35 Y HA 0.095 4.650 4.550 0.010 0.000 0.293 35 Y C 2.804 178.612 175.900 -0.153 0.000 1.129 35 Y CA 0.335 58.355 58.100 -0.132 0.000 1.201 35 Y CB -0.632 37.779 38.460 -0.081 0.000 0.999 35 Y HN 0.320 nan 8.280 nan 0.000 0.541 36 A N -0.304 122.469 122.820 -0.077 0.000 1.929 36 A HA -0.109 4.217 4.320 0.010 0.000 0.216 36 A C 2.151 179.643 177.584 -0.153 0.000 1.176 36 A CA 1.296 53.270 52.037 -0.105 0.000 0.628 36 A CB -0.911 18.015 19.000 -0.125 0.000 0.816 36 A HN 0.387 nan 8.150 nan 0.000 0.444 37 L N -0.041 120.956 121.223 -0.375 0.000 2.017 37 L HA -0.027 4.319 4.340 0.010 0.000 0.208 37 L C 2.627 179.443 176.870 -0.090 0.000 1.073 37 L CA 2.222 56.884 54.840 -0.297 0.000 0.745 37 L CB -0.924 40.798 42.059 -0.562 0.000 0.894 37 L HN 0.324 nan 8.230 nan 0.000 0.432 38 A N -0.366 122.386 122.820 -0.114 0.000 1.908 38 A HA -0.284 4.042 4.320 0.010 0.000 0.218 38 A C 2.124 179.688 177.584 -0.033 0.000 1.181 38 A CA 2.269 54.272 52.037 -0.058 0.000 0.627 38 A CB -1.072 17.920 19.000 -0.014 0.000 0.818 38 A HN 0.733 nan 8.150 nan 0.000 0.445 39 N N -1.597 117.101 118.700 -0.004 0.000 2.084 39 N HA -0.143 4.603 4.740 0.010 0.000 0.190 39 N C 1.642 177.160 175.510 0.014 0.000 1.030 39 N CA 1.412 54.465 53.050 0.005 0.000 0.849 39 N CB -0.284 38.215 38.487 0.020 0.000 1.012 39 N HN 0.540 nan 8.380 nan 0.000 0.423 40 F N 2.460 122.362 119.950 -0.081 0.000 2.095 40 F HA -0.162 4.370 4.527 0.010 0.000 0.298 40 F C 2.051 177.802 175.800 -0.080 0.000 1.104 40 F CA 1.145 59.108 58.000 -0.062 0.000 1.232 40 F CB -0.294 38.674 39.000 -0.053 0.000 0.987 40 F HN -0.070 nan 8.300 nan 0.000 0.475 41 I N 0.622 121.005 120.570 -0.313 0.000 2.127 41 I HA -0.296 3.880 4.170 0.010 0.000 0.241 41 I C 2.570 178.471 176.117 -0.359 0.000 1.075 41 I CA 1.622 62.654 61.300 -0.446 0.000 1.334 41 I CB -1.403 36.441 38.000 -0.260 0.000 1.040 41 I HN 0.162 nan 8.210 nan 0.000 0.405 42 R N 0.984 121.356 120.500 -0.213 0.000 2.105 42 R HA -0.172 4.174 4.340 0.010 0.000 0.239 42 R C 2.571 178.771 176.300 -0.166 0.000 1.135 42 R CA 1.934 57.943 56.100 -0.153 0.000 0.967 42 R CB -0.724 29.521 30.300 -0.091 0.000 0.861 42 R HN 0.304 nan 8.270 nan 0.000 0.442 43 S N -0.520 115.062 115.700 -0.197 0.000 2.399 43 S HA -0.130 4.346 4.470 0.010 0.000 0.231 43 S C 1.633 176.105 174.600 -0.214 0.000 1.022 43 S CA 1.028 59.125 58.200 -0.172 0.000 0.983 43 S CB -0.150 62.965 63.200 -0.141 0.000 0.803 43 S HN 0.396 nan 8.310 nan 0.000 0.480 44 Q N 0.270 119.861 119.800 -0.348 0.000 2.297 44 Q HA 0.103 4.449 4.340 0.010 0.000 0.204 44 Q C 1.409 177.314 176.000 -0.158 0.000 0.962 44 Q CA 0.780 56.413 55.803 -0.284 0.000 0.879 44 Q CB -0.914 27.579 28.738 -0.409 0.000 0.947 44 Q HN 0.719 nan 8.270 nan 0.000 0.462 45 G N 2.122 110.830 108.800 -0.153 0.000 2.367 45 G HA2 -0.257 3.709 3.960 0.010 0.000 0.295 45 G HA3 -0.257 3.709 3.960 0.010 0.000 0.295 45 G C -0.119 174.733 174.900 -0.080 0.000 1.019 45 G CA 0.125 45.166 45.100 -0.098 0.000 1.224 45 G HN 0.273 nan 8.290 nan 0.000 0.510 46 I N 0.717 121.226 120.570 -0.101 0.000 2.440 46 I HA 0.379 4.555 4.170 0.010 0.000 0.294 46 I C 1.110 177.197 176.117 -0.050 0.000 0.995 46 I CA -0.424 60.833 61.300 -0.071 0.000 1.306 46 I CB 1.691 39.625 38.000 -0.110 0.000 1.407 46 I HN 0.415 nan 8.210 nan 0.000 0.501 47 S N 3.199 118.883 115.700 -0.026 0.000 2.439 47 S HA 0.241 4.717 4.470 0.010 0.000 0.282 47 S C 0.314 174.908 174.600 -0.010 0.000 1.170 47 S CA -0.585 57.605 58.200 -0.016 0.000 1.054 47 S CB 0.693 63.889 63.200 -0.006 0.000 0.956 47 S HN 0.810 nan 8.310 nan 0.000 0.490 48 S N 1.382 117.077 115.700 -0.009 0.000 3.356 48 S HA -0.214 4.261 4.470 0.010 0.000 0.376 48 S C -0.253 174.350 174.600 0.004 0.000 0.924 48 S CA 0.172 58.374 58.200 0.004 0.000 1.316 48 S CB -2.137 61.074 63.200 0.017 0.000 0.922 48 S HN 1.255 nan 8.310 nan 0.000 0.553 49 L N 1.054 122.267 121.223 -0.017 0.000 2.349 49 L HA 0.554 4.899 4.340 0.010 0.000 0.275 49 L C 0.172 177.047 176.870 0.010 0.000 1.115 49 L CA 0.218 55.040 54.840 -0.031 0.000 0.820 49 L CB 0.739 42.740 42.059 -0.096 0.000 1.135 49 L HN 0.388 nan 8.230 nan 0.000 0.445 50 K N 4.347 124.760 120.400 0.021 0.000 2.235 50 K HA 0.510 4.836 4.320 0.010 0.000 0.266 50 K C -1.237 175.427 176.600 0.108 0.000 0.980 50 K CA -0.784 55.576 56.287 0.122 0.000 0.849 50 K CB 1.824 34.464 32.500 0.233 0.000 1.098 50 K HN 0.444 nan 8.250 nan 0.000 0.445 51 V N 3.847 123.904 119.914 0.238 0.000 2.383 51 V HA 0.285 4.410 4.120 0.010 0.000 0.275 51 V C -0.695 175.744 176.094 0.576 0.000 1.036 51 V CA -0.726 61.735 62.300 0.268 0.000 0.889 51 V CB 0.177 32.126 31.823 0.211 0.000 0.985 51 V HN 0.629 nan 8.190 nan 0.000 0.459 52 W N 3.132 124.534 121.300 0.170 0.000 2.606 52 W HA 0.779 5.445 4.660 0.010 0.000 0.332 52 W C 0.423 177.054 176.519 0.186 0.000 1.052 52 W CA -0.824 56.663 57.345 0.237 0.000 1.223 52 W CB 1.717 31.248 29.460 0.118 0.000 1.383 52 W HN 0.702 nan 8.180 nan 0.000 0.524 53 T N -1.856 112.983 114.554 0.476 0.000 2.696 53 T HA 0.764 5.120 4.350 0.010 0.000 0.291 53 T C 0.087 175.014 174.700 0.377 0.000 1.095 53 T CA -0.563 61.721 62.100 0.307 0.000 1.026 53 T CB 1.378 70.339 68.868 0.155 0.000 1.390 53 T HN 0.350 nan 8.240 nan 0.000 0.513 54 S N -0.741 115.157 115.700 0.329 0.000 2.667 54 S HA 0.465 4.941 4.470 0.010 0.000 0.292 54 S C 0.397 175.247 174.600 0.417 0.000 1.108 54 S CA -0.502 57.948 58.200 0.415 0.000 0.992 54 S CB 0.175 63.637 63.200 0.436 0.000 1.269 54 S HN 0.786 nan 8.310 nan 0.000 0.528 55 H N -0.220 118.950 119.070 0.167 0.000 2.553 55 H HA 0.413 4.975 4.556 0.009 0.000 0.265 55 H C 0.118 175.505 175.328 0.098 0.000 0.964 55 H CA 0.094 56.211 56.048 0.115 0.000 1.156 55 H CB -0.158 29.648 29.762 0.073 0.000 1.411 55 H HN 0.336 nan 8.280 nan 0.000 0.558 56 M N 0.685 120.428 119.600 0.238 0.000 2.239 56 M HA 0.008 4.494 4.480 0.010 0.000 0.348 56 M C 1.366 177.725 176.300 0.099 0.000 1.239 56 M CA 0.410 55.805 55.300 0.158 0.000 1.114 56 M CB 0.794 33.536 32.600 0.237 0.000 1.641 56 M HN 0.155 nan 8.290 nan 0.000 0.453 57 K N 1.981 122.414 120.400 0.055 0.000 2.103 57 K HA -0.192 4.134 4.320 0.010 0.000 0.207 57 K C 1.955 178.560 176.600 0.007 0.000 1.048 57 K CA 1.641 57.945 56.287 0.029 0.000 0.930 57 K CB -0.139 32.374 32.500 0.021 0.000 0.716 57 K HN 0.617 nan 8.250 nan 0.000 0.444 58 R N 0.801 121.290 120.500 -0.019 0.000 2.091 58 R HA -0.133 4.213 4.340 0.010 0.000 0.238 58 R C 2.264 178.568 176.300 0.007 0.000 1.136 58 R CA 2.038 58.111 56.100 -0.045 0.000 0.959 58 R CB -1.497 28.644 30.300 -0.265 0.000 0.856 58 R HN 0.240 nan 8.270 nan 0.000 0.437 59 T N -0.169 114.382 114.554 -0.006 0.000 2.777 59 T HA -0.008 4.348 4.350 0.010 0.000 0.266 59 T C 2.185 176.835 174.700 -0.085 0.000 1.040 59 T CA 1.084 63.182 62.100 -0.004 0.000 1.141 59 T CB -0.393 68.484 68.868 0.015 0.000 0.868 59 T HN 0.210 nan 8.240 nan 0.000 0.444 60 I N 1.620 122.138 120.570 -0.087 0.000 2.142 60 I HA -0.224 3.952 4.170 0.010 0.000 0.240 60 I C 3.091 179.072 176.117 -0.226 0.000 1.078 60 I CA 1.689 62.865 61.300 -0.207 0.000 1.343 60 I CB -0.527 37.458 38.000 -0.025 0.000 1.046 60 I HN 0.283 nan 8.210 nan 0.000 0.405 61 Q N -0.019 119.722 119.800 -0.099 0.000 2.181 61 Q HA -0.185 4.160 4.340 0.010 0.000 0.205 61 Q C 2.170 178.091 176.000 -0.132 0.000 0.980 61 Q CA 2.054 57.807 55.803 -0.083 0.000 0.862 61 Q CB -0.282 28.435 28.738 -0.035 0.000 0.905 61 Q HN 0.539 nan 8.270 nan 0.000 0.429 62 T N 0.560 115.040 114.554 -0.123 0.000 2.770 62 T HA -0.093 4.263 4.350 0.010 0.000 0.263 62 T C 1.943 176.521 174.700 -0.203 0.000 1.039 62 T CA 1.138 63.155 62.100 -0.137 0.000 1.142 62 T CB -0.275 68.571 68.868 -0.036 0.000 0.868 62 T HN 0.394 nan 8.240 nan 0.000 0.435 63 A N 1.721 124.377 122.820 -0.273 0.000 1.933 63 A HA -0.117 4.209 4.320 0.010 0.000 0.218 63 A C 2.263 179.702 177.584 -0.242 0.000 1.175 63 A CA 1.180 53.012 52.037 -0.342 0.000 0.628 63 A CB -0.433 18.125 19.000 -0.737 0.000 0.814 63 A HN 0.323 nan 8.150 nan 0.000 0.444 64 E N -0.078 119.987 120.200 -0.226 0.000 2.160 64 E HA -0.175 4.181 4.350 0.010 0.000 0.195 64 E C 2.033 178.615 176.600 -0.030 0.000 0.991 64 E CA 1.162 57.547 56.400 -0.024 0.000 0.810 64 E CB -0.365 29.330 29.700 -0.007 0.000 0.742 64 E HN 0.603 nan 8.360 nan 0.000 0.466 65 A N 0.062 122.804 122.820 -0.129 0.000 2.235 65 A HA -0.021 4.305 4.320 0.010 0.000 0.208 65 A C 1.870 179.420 177.584 -0.057 0.000 1.172 65 A CA 0.352 52.297 52.037 -0.154 0.000 0.786 65 A CB -0.081 18.637 19.000 -0.469 0.000 0.804 65 A HN 0.081 nan 8.150 nan 0.000 0.479 66 L N -1.427 119.772 121.223 -0.041 0.000 2.529 66 L HA 0.250 4.596 4.340 0.010 0.000 0.223 66 L C 1.751 178.637 176.870 0.028 0.000 1.113 66 L CA 1.160 55.992 54.840 -0.013 0.000 0.861 66 L CB -0.318 41.728 42.059 -0.021 0.000 1.012 66 L HN 0.524 nan 8.230 nan 0.000 0.461 67 G N 0.433 109.266 108.800 0.054 0.000 2.283 67 G HA2 -0.201 3.765 3.960 0.010 0.000 0.280 67 G HA3 -0.201 3.765 3.960 0.010 0.000 0.280 67 G C 0.190 175.127 174.900 0.061 0.000 1.029 67 G CA 0.582 45.719 45.100 0.062 0.000 0.840 67 G HN 0.460 nan 8.290 nan 0.000 0.505 68 V N -4.255 115.714 119.914 0.091 0.000 3.007 68 V HA 0.883 5.009 4.120 0.010 0.000 0.311 68 V C -2.276 173.903 176.094 0.143 0.000 1.120 68 V CA -2.862 59.490 62.300 0.087 0.000 0.980 68 V CB 1.836 33.698 31.823 0.065 0.000 1.033 68 V HN 0.047 nan 8.190 nan 0.000 0.429 69 P HA 0.385 nan 4.420 nan 0.000 0.268 69 P C -1.496 175.885 177.300 0.135 0.000 1.205 69 P CA 0.394 63.508 63.100 0.023 0.000 0.771 69 P CB -0.073 31.623 31.700 -0.006 0.000 0.858 70 Y N -1.401 118.944 120.300 0.074 0.000 2.477 70 Y HA 0.582 5.138 4.550 0.009 0.000 0.347 70 Y C -0.393 175.570 175.900 0.105 0.000 0.981 70 Y CA -1.511 56.663 58.100 0.125 0.000 1.033 70 Y CB 1.498 40.029 38.460 0.120 0.000 1.245 70 Y HN 0.282 nan 8.280 nan 0.000 0.455 71 E N 2.795 123.176 120.200 0.301 0.000 2.174 71 E HA 0.261 4.617 4.350 0.010 0.000 0.282 71 E C -1.217 175.523 176.600 0.233 0.000 0.992 71 E CA -0.697 55.772 56.400 0.115 0.000 0.803 71 E CB 1.061 30.759 29.700 -0.003 0.000 1.090 71 E HN 0.823 nan 8.360 nan 0.000 0.396 72 Q N 3.417 123.267 119.800 0.083 0.000 2.256 72 Q HA 0.256 4.602 4.340 0.010 0.000 0.254 72 Q C -1.406 174.682 176.000 0.147 0.000 0.916 72 Q CA -0.369 55.536 55.803 0.170 0.000 0.932 72 Q CB 1.210 29.907 28.738 -0.068 0.000 1.207 72 Q HN 0.434 nan 8.270 nan 0.000 0.426 73 W N 1.887 123.307 121.300 0.199 0.000 2.656 73 W HA 0.353 5.018 4.660 0.009 0.000 0.327 73 W C 0.833 177.432 176.519 0.133 0.000 1.041 73 W CA -0.663 56.760 57.345 0.130 0.000 1.229 73 W CB 1.222 30.692 29.460 0.016 0.000 1.397 73 W HN 0.466 nan 8.180 nan 0.000 0.479 74 K N 2.163 122.585 120.400 0.036 0.000 2.366 74 K HA 0.021 4.347 4.320 0.010 0.000 0.198 74 K C 1.595 178.173 176.600 -0.038 0.000 1.044 74 K CA 0.848 56.929 56.287 -0.343 0.000 0.973 74 K CB 0.111 32.309 32.500 -0.505 0.000 0.767 74 K HN 0.588 nan 8.250 nan 0.000 0.475 75 A N 0.569 123.467 122.820 0.131 0.000 2.067 75 A HA 0.025 4.351 4.320 0.010 0.000 0.217 75 A C 1.856 179.512 177.584 0.120 0.000 1.156 75 A CA 0.513 52.626 52.037 0.126 0.000 0.683 75 A CB -0.171 18.948 19.000 0.199 0.000 0.808 75 A HN 0.242 nan 8.150 nan 0.000 0.455 76 L N -0.039 121.297 121.223 0.189 0.000 2.591 76 L HA 0.056 4.401 4.340 0.010 0.000 0.228 76 L C -0.053 176.946 176.870 0.214 0.000 1.133 76 L CA -0.441 54.516 54.840 0.195 0.000 0.880 76 L CB -0.536 41.666 42.059 0.238 0.000 1.033 76 L HN 0.234 nan 8.230 nan 0.000 0.450 77 N N 1.096 119.857 118.700 0.101 0.000 2.454 77 N HA -0.009 4.737 4.740 0.010 0.000 0.254 77 N C 0.209 175.585 175.510 -0.224 0.000 1.228 77 N CA 0.117 53.132 53.050 -0.058 0.000 0.900 77 N CB 0.387 38.830 38.487 -0.073 0.000 1.089 77 N HN 0.013 nan 8.380 nan 0.000 0.449 78 E N 1.182 120.994 120.200 -0.647 0.000 2.418 78 E HA 0.050 4.406 4.350 0.010 0.000 0.261 78 E C -0.057 176.406 176.600 -0.229 0.000 1.070 78 E CA -0.239 55.881 56.400 -0.467 0.000 0.931 78 E CB 0.404 29.752 29.700 -0.587 0.000 0.954 78 E HN 0.480 nan 8.360 nan 0.000 0.439 79 I N 2.783 123.256 120.570 -0.163 0.000 2.845 79 I HA -0.099 4.077 4.170 0.010 0.000 0.296 79 I C -0.015 176.023 176.117 -0.132 0.000 1.216 79 I CA 0.392 61.596 61.300 -0.159 0.000 1.438 79 I CB 0.414 38.275 38.000 -0.233 0.000 1.342 79 I HN 0.482 nan 8.210 nan 0.000 0.577 80 D N 6.288 126.619 120.400 -0.115 0.000 2.325 80 D HA 0.211 4.856 4.640 0.010 0.000 0.251 80 D C 0.529 176.791 176.300 -0.064 0.000 1.196 80 D CA 0.080 54.024 54.000 -0.093 0.000 0.866 80 D CB 1.703 42.450 40.800 -0.088 0.000 1.101 80 D HN 0.643 nan 8.370 nan 0.000 0.476 81 A N 3.245 126.025 122.820 -0.067 0.000 2.218 81 A HA 0.410 4.736 4.320 0.010 0.000 0.209 81 A C 1.479 178.971 177.584 -0.154 0.000 1.168 81 A CA 0.948 52.944 52.037 -0.069 0.000 0.804 81 A CB -0.485 18.419 19.000 -0.160 0.000 0.834 81 A HN 0.863 nan 8.150 nan 0.000 0.482 82 G N -0.437 108.292 108.800 -0.119 0.000 2.561 82 G HA2 -0.371 3.594 3.960 0.010 0.000 0.289 82 G HA3 -0.371 3.594 3.960 0.010 0.000 0.289 82 G C 1.384 176.183 174.900 -0.168 0.000 1.169 82 G CA 1.776 46.801 45.100 -0.126 0.000 0.980 82 G HN 1.449 nan 8.290 nan 0.000 0.550 83 V N -1.332 118.453 119.914 -0.214 0.000 2.380 83 V HA -0.162 3.964 4.120 0.010 0.000 0.251 83 V C 2.317 178.286 176.094 -0.208 0.000 1.063 83 V CA 2.515 64.685 62.300 -0.217 0.000 1.055 83 V CB -1.663 29.939 31.823 -0.369 0.000 0.657 83 V HN 1.561 nan 8.190 nan 0.000 0.455 84 C N 1.268 120.339 119.300 -0.381 0.000 2.534 84 C HA 0.689 5.154 4.460 0.010 0.000 0.435 84 C C 0.302 175.139 174.990 -0.257 0.000 1.329 84 C CA -0.971 57.867 59.018 -0.301 0.000 1.675 84 C CB -2.194 25.264 27.740 -0.470 0.000 2.384 84 C HN 0.593 nan 8.230 nan 0.000 0.605 85 E N 1.161 121.264 120.200 -0.161 0.000 2.249 85 E HA 0.285 4.641 4.350 0.010 0.000 0.280 85 E C 0.556 177.109 176.600 -0.079 0.000 1.016 85 E CA -0.004 56.327 56.400 -0.116 0.000 0.830 85 E CB 0.406 30.050 29.700 -0.093 0.000 1.081 85 E HN 0.505 nan 8.360 nan 0.000 0.395 86 E N 1.391 121.553 120.200 -0.064 0.000 3.065 86 E HA -0.278 4.078 4.350 0.010 0.000 0.277 86 E C -0.272 176.294 176.600 -0.056 0.000 1.008 86 E CA 0.575 56.947 56.400 -0.046 0.000 0.864 86 E CB -1.116 28.564 29.700 -0.035 0.000 1.439 86 E HN 0.551 nan 8.360 nan 0.000 0.445 87 M N 0.242 119.796 119.600 -0.076 0.000 2.573 87 M HA 0.285 4.771 4.480 0.010 0.000 0.309 87 M C 0.887 177.075 176.300 -0.188 0.000 1.202 87 M CA -0.288 54.957 55.300 -0.092 0.000 0.975 87 M CB 1.336 33.908 32.600 -0.046 0.000 1.600 87 M HN 0.048 nan 8.290 nan 0.000 0.479 88 T N -2.243 112.111 114.554 -0.334 0.000 2.912 88 T HA 0.327 4.683 4.350 0.010 0.000 0.280 88 T C 0.668 174.825 174.700 -0.905 0.000 0.989 88 T CA -0.660 60.899 62.100 -0.902 0.000 0.995 88 T CB 0.395 68.647 68.868 -1.027 0.000 1.077 88 T HN 0.625 nan 8.240 nan 0.000 0.531 89 Y N -0.365 120.027 120.300 0.154 0.000 2.333 89 Y HA 0.080 4.635 4.550 0.010 0.000 0.290 89 Y C 2.337 178.367 175.900 0.217 0.000 1.144 89 Y CA 0.758 59.020 58.100 0.271 0.000 1.228 89 Y CB -0.970 37.656 38.460 0.277 0.000 0.985 89 Y HN 0.515 nan 8.280 nan 0.000 0.542 90 E N 1.090 121.420 120.200 0.216 0.000 2.076 90 E HA -0.134 4.222 4.350 0.010 0.000 0.190 90 E C 1.898 178.483 176.600 -0.025 0.000 0.979 90 E CA 1.080 57.572 56.400 0.153 0.000 0.807 90 E CB -0.132 29.687 29.700 0.198 0.000 0.761 90 E HN 0.706 nan 8.360 nan 0.000 0.454 91 E N 0.631 120.788 120.200 -0.071 0.000 2.110 91 E HA -0.117 4.238 4.350 0.010 0.000 0.193 91 E C 2.210 178.848 176.600 0.063 0.000 0.988 91 E CA 0.664 57.060 56.400 -0.005 0.000 0.804 91 E CB -0.071 29.662 29.700 0.055 0.000 0.745 91 E HN 0.236 nan 8.360 nan 0.000 0.458 92 I N 0.992 121.636 120.570 0.123 0.000 2.252 92 I HA -0.295 3.880 4.170 0.010 0.000 0.245 92 I C 2.406 178.664 176.117 0.235 0.000 1.102 92 I CA 1.192 62.664 61.300 0.287 0.000 1.385 92 I CB -0.302 37.934 38.000 0.393 0.000 1.064 92 I HN 0.127 nan 8.210 nan 0.000 0.414 93 Q N 0.412 120.224 119.800 0.020 0.000 2.084 93 Q HA -0.266 4.080 4.340 0.010 0.000 0.202 93 Q C 2.165 178.057 176.000 -0.181 0.000 0.978 93 Q CA 1.790 57.424 55.803 -0.282 0.000 0.844 93 Q CB -0.126 28.304 28.738 -0.515 0.000 0.898 93 Q HN 0.505 nan 8.270 nan 0.000 0.426 94 E N -0.150 119.914 120.200 -0.227 0.000 2.028 94 E HA -0.186 4.170 4.350 0.010 0.000 0.190 94 E C 1.740 178.097 176.600 -0.404 0.000 0.984 94 E CA 0.923 57.103 56.400 -0.366 0.000 0.800 94 E CB 0.153 29.517 29.700 -0.561 0.000 0.758 94 E HN 0.471 nan 8.360 nan 0.000 0.448 95 H N -1.921 117.071 119.070 -0.130 0.000 2.525 95 H HA 0.018 4.580 4.556 0.010 0.000 0.275 95 H C 0.092 175.089 175.328 -0.551 0.000 0.984 95 H CA 0.711 56.556 56.048 -0.337 0.000 1.264 95 H CB 0.355 29.869 29.762 -0.414 0.000 1.432 95 H HN 0.208 nan 8.280 nan 0.000 0.549 96 Y N 0.837 121.221 120.300 0.140 0.000 2.477 96 Y HA 0.216 4.772 4.550 0.010 0.000 0.340 96 Y C -1.742 174.258 175.900 0.166 0.000 0.987 96 Y CA -2.391 55.805 58.100 0.159 0.000 1.127 96 Y CB 1.125 39.703 38.460 0.197 0.000 1.139 96 Y HN 0.029 nan 8.280 nan 0.000 0.637 97 P HA -0.192 nan 4.420 nan 0.000 0.215 97 P C 0.857 178.261 177.300 0.172 0.000 1.153 97 P CA 1.762 64.927 63.100 0.108 0.000 0.853 97 P CB 0.670 32.382 31.700 0.021 0.000 0.788 98 E N 0.194 120.505 120.200 0.184 0.000 2.158 98 E HA -0.106 4.250 4.350 0.010 0.000 0.191 98 E C 2.001 178.727 176.600 0.211 0.000 0.982 98 E CA 0.845 57.347 56.400 0.171 0.000 0.823 98 E CB -0.503 29.281 29.700 0.139 0.000 0.766 98 E HN 0.332 nan 8.360 nan 0.000 0.468 99 E N 0.612 120.983 120.200 0.286 0.000 2.077 99 E HA -0.116 4.239 4.350 0.010 0.000 0.193 99 E C 1.709 178.414 176.600 0.175 0.000 0.989 99 E CA 0.522 57.107 56.400 0.309 0.000 0.800 99 E CB -0.461 29.509 29.700 0.448 0.000 0.746 99 E HN 0.201 nan 8.360 nan 0.000 0.452 100 F N 0.779 120.800 119.950 0.118 0.000 2.087 100 F HA -0.309 4.224 4.527 0.010 0.000 0.299 100 F C 2.082 177.840 175.800 -0.070 0.000 1.100 100 F CA 1.766 59.794 58.000 0.048 0.000 1.226 100 F CB -0.129 38.934 39.000 0.105 0.000 0.983 100 F HN 0.069 nan 8.300 nan 0.000 0.479 101 A N -0.278 122.689 122.820 0.245 0.000 1.975 101 A HA -0.020 4.306 4.320 0.010 0.000 0.215 101 A C 2.185 179.758 177.584 -0.018 0.000 1.170 101 A CA 0.831 52.941 52.037 0.122 0.000 0.656 101 A CB -0.937 18.150 19.000 0.145 0.000 0.821 101 A HN 0.510 nan 8.150 nan 0.000 0.449 102 L N -0.547 120.659 121.223 -0.028 0.000 2.081 102 L HA -0.234 4.112 4.340 0.010 0.000 0.212 102 L C 2.728 179.486 176.870 -0.188 0.000 1.080 102 L CA 1.951 56.780 54.840 -0.018 0.000 0.754 102 L CB -0.283 41.856 42.059 0.133 0.000 0.893 102 L HN 0.510 nan 8.230 nan 0.000 0.433 103 R N -0.045 120.066 120.500 -0.649 0.000 2.091 103 R HA -0.210 4.136 4.340 0.010 0.000 0.238 103 R C 1.792 177.906 176.300 -0.311 0.000 1.136 103 R CA 2.016 57.577 56.100 -0.897 0.000 0.959 103 R CB -0.196 29.345 30.300 -1.265 0.000 0.856 103 R HN 0.404 nan 8.270 nan 0.000 0.437 104 D N 0.120 120.400 120.400 -0.200 0.000 2.221 104 D HA -0.172 4.474 4.640 0.010 0.000 0.204 104 D C 1.814 178.113 176.300 -0.002 0.000 0.982 104 D CA 1.091 55.056 54.000 -0.059 0.000 0.857 104 D CB -0.061 40.727 40.800 -0.020 0.000 0.934 104 D HN 0.281 nan 8.370 nan 0.000 0.475 105 Q N -0.096 119.702 119.800 -0.003 0.000 2.123 105 Q HA -0.002 4.344 4.340 0.010 0.000 0.199 105 Q C 0.076 176.111 176.000 0.059 0.000 0.966 105 Q CA 0.912 56.735 55.803 0.033 0.000 0.845 105 Q CB 0.405 29.168 28.738 0.040 0.000 0.907 105 Q HN 0.065 nan 8.270 nan 0.000 0.439 106 D N -1.254 119.189 120.400 0.073 0.000 2.445 106 D HA 0.089 4.734 4.640 0.010 0.000 0.236 106 D C -0.407 175.980 176.300 0.145 0.000 1.315 106 D CA -0.072 53.999 54.000 0.118 0.000 0.924 106 D CB 0.326 41.203 40.800 0.127 0.000 1.447 106 D HN -0.066 nan 8.370 nan 0.000 0.532 107 K N 1.867 122.343 120.400 0.126 0.000 2.365 107 K HA -0.125 4.201 4.320 0.010 0.000 0.199 107 K C 1.212 177.948 176.600 0.227 0.000 1.045 107 K CA 0.630 56.986 56.287 0.115 0.000 0.962 107 K CB 0.168 32.675 32.500 0.011 0.000 0.759 107 K HN 0.370 nan 8.250 nan 0.000 0.469 108 Y N 0.609 120.957 120.300 0.081 0.000 2.206 108 Y HA -0.022 4.534 4.550 0.009 0.000 0.292 108 Y C 1.503 177.478 175.900 0.124 0.000 1.123 108 Y CA 1.377 59.535 58.100 0.097 0.000 1.142 108 Y CB 0.292 38.765 38.460 0.022 0.000 1.006 108 Y HN -0.138 nan 8.280 nan 0.000 0.518 109 R N -0.944 119.651 120.500 0.159 0.000 2.317 109 R HA -0.001 4.344 4.340 0.010 0.000 0.208 109 R C -0.548 175.754 176.300 0.003 0.000 0.914 109 R CA -0.231 55.890 56.100 0.035 0.000 1.060 109 R CB -0.211 30.156 30.300 0.112 0.000 1.015 109 R HN 0.227 nan 8.270 nan 0.000 0.498 110 Y N 1.758 122.020 120.300 -0.063 0.000 2.425 110 Y HA 0.097 4.653 4.550 0.009 0.000 0.331 110 Y C -0.121 175.671 175.900 -0.180 0.000 1.157 110 Y CA -0.295 57.731 58.100 -0.124 0.000 1.372 110 Y CB 0.395 38.753 38.460 -0.169 0.000 1.253 110 Y HN -0.184 nan 8.280 nan 0.000 0.536 111 R N 5.668 125.475 120.500 -1.155 0.000 2.502 111 R HA 0.283 4.629 4.340 0.010 0.000 0.300 111 R C -1.756 173.939 176.300 -1.008 0.000 0.984 111 R CA -0.706 54.901 56.100 -0.820 0.000 0.882 111 R CB 0.676 30.726 30.300 -0.416 0.000 1.180 111 R HN 0.699 nan 8.270 nan 0.000 0.444 112 Y N 4.122 124.065 120.300 -0.594 0.000 2.397 112 Y HA 0.177 4.732 4.550 0.010 0.000 0.335 112 Y C -1.729 174.013 175.900 -0.263 0.000 1.213 112 Y CA -1.662 56.253 58.100 -0.309 0.000 1.391 112 Y CB 0.539 38.931 38.460 -0.113 0.000 1.293 112 Y HN 0.505 nan 8.280 nan 0.000 0.557 113 P HA -0.027 nan 4.420 nan 0.000 0.260 113 P C -0.528 176.720 177.300 -0.088 0.000 1.185 113 P CA 0.756 63.809 63.100 -0.079 0.000 0.763 113 P CB 0.204 31.833 31.700 -0.118 0.000 0.776 114 K N 0.228 120.582 120.400 -0.076 0.000 3.281 114 K HA -0.133 4.193 4.320 0.010 0.000 0.295 114 K C 0.705 177.261 176.600 -0.073 0.000 1.233 114 K CA 0.864 57.109 56.287 -0.070 0.000 0.866 114 K CB -1.953 30.508 32.500 -0.065 0.000 1.265 114 K HN 0.733 nan 8.250 nan 0.000 0.482 115 G N 0.149 108.904 108.800 -0.074 0.000 3.086 115 G HA2 0.557 4.523 3.960 0.010 0.000 0.282 115 G HA3 0.557 4.523 3.960 0.010 0.000 0.282 115 G C -0.974 173.867 174.900 -0.098 0.000 1.343 115 G CA -0.761 44.297 45.100 -0.070 0.000 0.895 115 G HN 0.091 nan 8.290 nan 0.000 0.557 116 E N -0.932 119.205 120.200 -0.105 0.000 2.302 116 E HA 0.583 4.939 4.350 0.010 0.000 0.255 116 E C -0.117 176.369 176.600 -0.191 0.000 1.099 116 E CA -0.571 55.743 56.400 -0.143 0.000 0.929 116 E CB 1.620 31.236 29.700 -0.141 0.000 1.203 116 E HN 0.553 nan 8.360 nan 0.000 0.459 117 S N -1.024 114.545 115.700 -0.218 0.000 2.704 117 S HA 0.258 4.734 4.470 0.010 0.000 0.296 117 S C 0.110 174.543 174.600 -0.278 0.000 1.138 117 S CA -0.651 57.398 58.200 -0.251 0.000 0.875 117 S CB 0.345 63.405 63.200 -0.234 0.000 1.151 117 S HN 0.517 nan 8.310 nan 0.000 0.500 118 Y N 0.621 120.749 120.300 -0.288 0.000 2.293 118 Y HA 0.016 4.572 4.550 0.010 0.000 0.291 118 Y C 2.630 178.192 175.900 -0.562 0.000 1.137 118 Y CA 1.811 59.704 58.100 -0.345 0.000 1.202 118 Y CB -0.232 38.053 38.460 -0.291 0.000 0.990 118 Y HN 0.935 nan 8.280 nan 0.000 0.537 119 E N 0.080 119.875 120.200 -0.674 0.000 2.077 119 E HA -0.209 4.147 4.350 0.010 0.000 0.193 119 E C 1.484 177.954 176.600 -0.218 0.000 0.989 119 E CA 1.473 57.510 56.400 -0.604 0.000 0.800 119 E CB 0.023 29.453 29.700 -0.450 0.000 0.746 119 E HN 0.403 nan 8.360 nan 0.000 0.452 120 D N 0.715 121.003 120.400 -0.186 0.000 2.084 120 D HA -0.185 4.460 4.640 0.010 0.000 0.194 120 D C 2.064 178.314 176.300 -0.084 0.000 0.990 120 D CA 0.729 54.660 54.000 -0.115 0.000 0.826 120 D CB -0.443 40.282 40.800 -0.124 0.000 0.971 120 D HN 0.184 nan 8.370 nan 0.000 0.453 121 L N 1.028 122.195 121.223 -0.095 0.000 2.043 121 L HA -0.170 4.176 4.340 0.010 0.000 0.212 121 L C 2.355 179.226 176.870 0.001 0.000 1.075 121 L CA 1.302 56.114 54.840 -0.047 0.000 0.752 121 L CB -0.578 41.450 42.059 -0.052 0.000 0.891 121 L HN -0.120 nan 8.230 nan 0.000 0.432 122 V N -0.656 119.270 119.914 0.019 0.000 2.332 122 V HA -0.324 3.802 4.120 0.010 0.000 0.248 122 V C 2.679 178.788 176.094 0.025 0.000 1.055 122 V CA 1.913 64.247 62.300 0.057 0.000 1.038 122 V CB -0.626 31.271 31.823 0.123 0.000 0.651 122 V HN 0.558 nan 8.190 nan 0.000 0.450 123 Q N -0.200 119.605 119.800 0.008 0.000 2.046 123 Q HA -0.193 4.153 4.340 0.010 0.000 0.200 123 Q C 2.457 178.455 176.000 -0.002 0.000 0.975 123 Q CA 1.758 57.563 55.803 0.003 0.000 0.836 123 Q CB -0.280 28.455 28.738 -0.006 0.000 0.896 123 Q HN 0.596 nan 8.270 nan 0.000 0.428 124 R N 0.115 120.610 120.500 -0.007 0.000 2.193 124 R HA -0.053 4.293 4.340 0.010 0.000 0.229 124 R C 2.034 178.342 176.300 0.014 0.000 1.110 124 R CA 0.661 56.761 56.100 -0.001 0.000 0.988 124 R CB -0.044 30.249 30.300 -0.013 0.000 0.871 124 R HN 0.196 nan 8.270 nan 0.000 0.458 125 L N 0.058 121.283 121.223 0.004 0.000 2.509 125 L HA 0.025 4.371 4.340 0.010 0.000 0.222 125 L C 1.984 178.830 176.870 -0.040 0.000 1.123 125 L CA 0.198 55.033 54.840 -0.008 0.000 0.856 125 L CB -0.163 41.892 42.059 -0.007 0.000 0.985 125 L HN 0.170 nan 8.230 nan 0.000 0.456 126 E N 1.217 121.396 120.200 -0.034 0.000 2.086 126 E HA -0.238 4.118 4.350 0.010 0.000 0.205 126 E C -0.598 175.986 176.600 -0.028 0.000 1.027 126 E CA 2.141 58.511 56.400 -0.051 0.000 0.830 126 E CB -0.999 28.690 29.700 -0.018 0.000 0.751 126 E HN 0.260 nan 8.360 nan 0.000 0.456 127 P HA -0.151 nan 4.420 nan 0.000 0.215 127 P C 1.417 178.779 177.300 0.103 0.000 1.153 127 P CA 1.334 64.499 63.100 0.108 0.000 0.853 127 P CB 0.032 31.842 31.700 0.182 0.000 0.788 128 V N -0.313 119.591 119.914 -0.017 0.000 2.261 128 V HA -0.240 3.886 4.120 0.010 0.000 0.246 128 V C 2.365 178.423 176.094 -0.059 0.000 1.047 128 V CA 1.682 63.833 62.300 -0.247 0.000 1.015 128 V CB -1.150 30.494 31.823 -0.299 0.000 0.642 128 V HN 0.052 nan 8.190 nan 0.000 0.446 129 I N -0.709 119.792 120.570 -0.115 0.000 2.208 129 I HA -0.297 3.879 4.170 0.010 0.000 0.245 129 I C 2.626 178.680 176.117 -0.104 0.000 1.097 129 I CA 1.421 62.588 61.300 -0.223 0.000 1.363 129 I CB -0.370 37.279 38.000 -0.584 0.000 1.051 129 I HN 0.275 nan 8.210 nan 0.000 0.413 130 M N -0.086 119.489 119.600 -0.042 0.000 2.065 130 M HA -0.244 4.242 4.480 0.010 0.000 0.259 130 M C 2.273 178.650 176.300 0.129 0.000 1.069 130 M CA 1.826 57.150 55.300 0.039 0.000 1.110 130 M CB -1.235 31.401 32.600 0.061 0.000 1.328 130 M HN 0.124 nan 8.290 nan 0.000 0.405 131 E N 0.372 120.697 120.200 0.209 0.000 2.106 131 E HA -0.112 4.244 4.350 0.010 0.000 0.192 131 E C 1.869 178.710 176.600 0.402 0.000 0.984 131 E CA 0.706 57.327 56.400 0.368 0.000 0.806 131 E CB -0.296 29.721 29.700 0.527 0.000 0.750 131 E HN 0.201 nan 8.360 nan 0.000 0.458 132 L N 0.676 122.075 121.223 0.294 0.000 2.127 132 L HA -0.148 4.198 4.340 0.010 0.000 0.211 132 L C 1.929 178.880 176.870 0.135 0.000 1.089 132 L CA 1.682 56.589 54.840 0.111 0.000 0.757 132 L CB -0.410 41.737 42.059 0.147 0.000 0.899 132 L HN 0.089 nan 8.230 nan 0.000 0.434 133 E N -0.884 119.416 120.200 0.167 0.000 2.152 133 E HA -0.093 4.263 4.350 0.010 0.000 0.192 133 E C 2.260 178.937 176.600 0.127 0.000 0.983 133 E CA 0.765 57.260 56.400 0.159 0.000 0.818 133 E CB 0.039 29.825 29.700 0.142 0.000 0.758 133 E HN 0.347 nan 8.360 nan 0.000 0.467 134 R N -0.002 120.584 120.500 0.144 0.000 2.236 134 R HA 0.045 4.391 4.340 0.010 0.000 0.208 134 R C 0.569 176.947 176.300 0.130 0.000 1.036 134 R CA 0.370 56.552 56.100 0.136 0.000 1.001 134 R CB 0.117 30.512 30.300 0.159 0.000 0.896 134 R HN 0.148 nan 8.270 nan 0.000 0.464 135 Q N 0.307 120.185 119.800 0.129 0.000 2.249 135 Q HA 0.085 4.430 4.340 0.010 0.000 0.226 135 Q C 0.675 176.695 176.000 0.034 0.000 0.983 135 Q CA 0.092 55.949 55.803 0.090 0.000 0.930 135 Q CB 1.095 29.861 28.738 0.047 0.000 1.193 135 Q HN 0.031 nan 8.270 nan 0.000 0.508 136 E N 0.576 120.788 120.200 0.020 0.000 2.115 136 E HA 0.139 4.495 4.350 0.010 0.000 0.213 136 E C -0.139 176.447 176.600 -0.024 0.000 0.936 136 E CA 0.323 56.727 56.400 0.006 0.000 0.947 136 E CB 0.107 29.818 29.700 0.018 0.000 1.169 136 E HN 0.450 nan 8.360 nan 0.000 0.497 137 N N 1.121 119.811 118.700 -0.017 0.000 2.424 137 N HA 0.314 5.060 4.740 0.010 0.000 0.271 137 N C -0.894 174.575 175.510 -0.068 0.000 0.985 137 N CA -0.056 52.989 53.050 -0.008 0.000 0.921 137 N CB 2.345 40.850 38.487 0.031 0.000 1.149 137 N HN -0.109 nan 8.380 nan 0.000 0.492 138 V N 2.308 122.154 119.914 -0.114 0.000 2.841 138 V HA 0.427 4.553 4.120 0.010 0.000 0.310 138 V C -0.731 175.269 176.094 -0.157 0.000 1.090 138 V CA -0.896 61.233 62.300 -0.284 0.000 0.930 138 V CB 2.522 33.946 31.823 -0.664 0.000 1.014 138 V HN 0.419 nan 8.190 nan 0.000 0.425 139 L N 5.048 126.168 121.223 -0.173 0.000 2.342 139 L HA 0.691 5.037 4.340 0.010 0.000 0.276 139 L C -0.737 176.106 176.870 -0.046 0.000 0.997 139 L CA -0.079 54.732 54.840 -0.048 0.000 0.838 139 L CB 1.620 43.644 42.059 -0.058 0.000 1.224 139 L HN 0.443 nan 8.230 nan 0.000 0.416 140 V N 7.087 126.988 119.914 -0.023 0.000 2.318 140 V HA 0.364 4.490 4.120 0.010 0.000 0.271 140 V C 0.410 176.555 176.094 0.085 0.000 1.030 140 V CA -0.311 62.019 62.300 0.050 0.000 0.844 140 V CB 0.855 32.689 31.823 0.017 0.000 1.015 140 V HN 0.593 nan 8.190 nan 0.000 0.460 141 I N 6.019 126.652 120.570 0.105 0.000 2.281 141 I HA 0.282 4.458 4.170 0.010 0.000 0.293 141 I C 0.815 176.967 176.117 0.060 0.000 1.085 141 I CA -0.050 61.294 61.300 0.074 0.000 1.257 141 I CB 0.104 38.132 38.000 0.048 0.000 1.430 141 I HN 0.838 nan 8.210 nan 0.000 0.489 142 C N 4.384 123.702 119.300 0.031 0.000 3.933 142 C HA 0.635 5.101 4.460 0.010 0.000 0.208 142 C C 0.288 175.151 174.990 -0.212 0.000 3.191 142 C CA -0.591 58.421 59.018 -0.009 0.000 1.883 142 C CB 1.385 29.213 27.740 0.147 0.000 3.793 142 C HN 0.591 nan 8.230 nan 0.000 0.469 143 H N -0.598 118.585 119.070 0.188 0.000 2.908 143 H HA 0.341 4.903 4.556 0.010 0.000 0.350 143 H C 0.381 175.789 175.328 0.133 0.000 1.217 143 H CA -0.194 55.979 56.048 0.209 0.000 1.168 143 H CB 1.551 31.415 29.762 0.172 0.000 1.891 143 H HN 0.735 nan 8.280 nan 0.000 0.566 144 Q N 0.847 120.799 119.800 0.254 0.000 1.975 144 Q HA -0.146 4.200 4.340 0.010 0.000 0.205 144 Q C 2.001 178.118 176.000 0.195 0.000 0.990 144 Q CA 2.035 57.939 55.803 0.168 0.000 0.845 144 Q CB -0.175 28.649 28.738 0.143 0.000 0.913 144 Q HN 0.744 nan 8.270 nan 0.000 0.420 145 A N -0.146 122.793 122.820 0.198 0.000 1.940 145 A HA -0.156 4.170 4.320 0.010 0.000 0.219 145 A C 2.210 179.950 177.584 0.261 0.000 1.176 145 A CA 1.683 53.870 52.037 0.251 0.000 0.631 145 A CB -0.755 18.212 19.000 -0.055 0.000 0.814 145 A HN 0.345 nan 8.150 nan 0.000 0.446 146 V N -0.536 119.493 119.914 0.192 0.000 2.270 146 V HA -0.292 3.833 4.120 0.010 0.000 0.245 146 V C 2.562 178.761 176.094 0.175 0.000 1.043 146 V CA 2.230 64.636 62.300 0.177 0.000 1.014 146 V CB -0.648 31.296 31.823 0.202 0.000 0.645 146 V HN 0.690 nan 8.190 nan 0.000 0.447 147 M N -0.643 119.059 119.600 0.170 0.000 2.202 147 M HA -0.211 4.275 4.480 0.010 0.000 0.262 147 M C 2.422 178.804 176.300 0.136 0.000 1.063 147 M CA 1.772 57.155 55.300 0.138 0.000 1.097 147 M CB -0.170 32.494 32.600 0.106 0.000 1.382 147 M HN 0.203 nan 8.290 nan 0.000 0.413 148 R N -0.997 119.590 120.500 0.145 0.000 2.066 148 R HA -0.140 4.206 4.340 0.010 0.000 0.232 148 R C 2.256 178.624 176.300 0.113 0.000 1.131 148 R CA 1.794 57.958 56.100 0.107 0.000 0.955 148 R CB -0.681 29.669 30.300 0.083 0.000 0.851 148 R HN 0.477 nan 8.270 nan 0.000 0.432 149 C N 0.739 120.136 119.300 0.161 0.000 2.429 149 C HA -0.047 4.419 4.460 0.010 0.000 0.277 149 C C 2.651 177.731 174.990 0.150 0.000 1.262 149 C CA 0.481 59.593 59.018 0.157 0.000 1.733 149 C CB -0.910 26.934 27.740 0.174 0.000 2.010 149 C HN 0.436 nan 8.230 nan 0.000 0.483 150 L N 0.037 121.357 121.223 0.163 0.000 2.017 150 L HA -0.164 4.182 4.340 0.010 0.000 0.208 150 L C 2.586 179.661 176.870 0.342 0.000 1.073 150 L CA 1.157 56.130 54.840 0.223 0.000 0.745 150 L CB -0.733 41.466 42.059 0.234 0.000 0.894 150 L HN 0.303 nan 8.230 nan 0.000 0.432 151 L N 0.207 121.584 121.223 0.257 0.000 2.017 151 L HA -0.162 4.184 4.340 0.010 0.000 0.208 151 L C 2.669 179.654 176.870 0.193 0.000 1.073 151 L CA 2.010 56.992 54.840 0.236 0.000 0.745 151 L CB -0.737 41.400 42.059 0.131 0.000 0.894 151 L HN 0.167 nan 8.230 nan 0.000 0.432 152 A N -1.540 121.359 122.820 0.131 0.000 1.940 152 A HA -0.311 4.015 4.320 0.010 0.000 0.219 152 A C 2.273 179.892 177.584 0.057 0.000 1.176 152 A CA 1.972 54.053 52.037 0.074 0.000 0.631 152 A CB -1.147 17.886 19.000 0.055 0.000 0.814 152 A HN 0.652 nan 8.150 nan 0.000 0.446 153 Y N -0.542 119.723 120.300 -0.058 0.000 2.089 153 Y HA -0.193 4.362 4.550 0.008 0.000 0.282 153 Y C 1.909 177.665 175.900 -0.240 0.000 1.139 153 Y CA 2.089 60.063 58.100 -0.209 0.000 1.123 153 Y CB -0.568 37.651 38.460 -0.402 0.000 0.980 153 Y HN 0.255 nan 8.280 nan 0.000 0.493 154 F N 0.045 119.993 119.950 -0.003 0.000 2.293 154 F HA -0.115 4.416 4.527 0.007 0.000 0.300 154 F C 1.747 177.461 175.800 -0.142 0.000 1.086 154 F CA 1.085 59.018 58.000 -0.112 0.000 1.375 154 F CB -0.383 38.633 39.000 0.026 0.000 1.045 154 F HN 0.049 nan 8.300 nan 0.000 0.516 155 L N -0.699 120.564 121.223 0.068 0.000 2.628 155 L HA 0.077 4.423 4.340 0.010 0.000 0.229 155 L C 0.269 177.120 176.870 -0.031 0.000 1.137 155 L CA 0.040 54.893 54.840 0.022 0.000 0.909 155 L CB -0.461 41.627 42.059 0.047 0.000 1.137 155 L HN 0.087 nan 8.230 nan 0.000 0.470 156 D N 1.958 122.299 120.400 -0.099 0.000 2.697 156 D HA -0.151 4.495 4.640 0.010 0.000 0.235 156 D C 0.016 176.279 176.300 -0.062 0.000 1.167 156 D CA 0.808 54.741 54.000 -0.111 0.000 0.656 156 D CB 0.072 40.809 40.800 -0.104 0.000 1.025 156 D HN 0.154 nan 8.370 nan 0.000 0.419 157 K N 0.327 120.699 120.400 -0.045 0.000 2.118 157 K HA 0.305 4.631 4.320 0.010 0.000 0.267 157 K C 0.835 177.399 176.600 -0.060 0.000 0.991 157 K CA -0.465 55.800 56.287 -0.037 0.000 0.916 157 K CB 1.423 33.913 32.500 -0.018 0.000 1.041 157 K HN 0.255 nan 8.250 nan 0.000 0.455 158 S N -0.176 115.482 115.700 -0.071 0.000 2.608 158 S HA -0.007 4.469 4.470 0.010 0.000 0.261 158 S C 1.374 175.866 174.600 -0.180 0.000 1.314 158 S CA 0.076 58.209 58.200 -0.112 0.000 0.992 158 S CB 0.695 63.838 63.200 -0.096 0.000 0.935 158 S HN 0.577 nan 8.310 nan 0.000 0.564 159 S N 0.038 115.544 115.700 -0.324 0.000 2.442 159 S HA -0.132 4.344 4.470 0.010 0.000 0.236 159 S C 0.842 175.197 174.600 -0.408 0.000 1.007 159 S CA 1.131 58.930 58.200 -0.667 0.000 0.965 159 S CB -0.710 61.716 63.200 -1.290 0.000 0.773 159 S HN 0.741 nan 8.310 nan 0.000 0.504 160 D N 1.801 122.079 120.400 -0.204 0.000 2.103 160 D HA -0.005 4.641 4.640 0.010 0.000 0.199 160 D C 2.135 178.466 176.300 0.053 0.000 0.978 160 D CA 1.160 55.135 54.000 -0.042 0.000 0.829 160 D CB -0.414 40.374 40.800 -0.020 0.000 0.981 160 D HN 0.530 nan 8.370 nan 0.000 0.464 161 E N 0.463 120.669 120.200 0.011 0.000 2.204 161 E HA -0.106 4.250 4.350 0.010 0.000 0.194 161 E C 2.246 178.854 176.600 0.013 0.000 0.989 161 E CA 0.007 56.441 56.400 0.057 0.000 0.824 161 E CB -0.092 29.614 29.700 0.011 0.000 0.756 161 E HN 0.254 nan 8.360 nan 0.000 0.477 162 L N 1.434 122.608 121.223 -0.081 0.000 1.978 162 L HA -0.168 4.178 4.340 0.010 0.000 0.218 162 L C -0.845 175.807 176.870 -0.362 0.000 1.075 162 L CA 1.880 56.625 54.840 -0.159 0.000 0.767 162 L CB -0.880 41.108 42.059 -0.118 0.000 0.890 162 L HN 0.076 nan 8.230 nan 0.000 0.434 163 P HA -0.120 nan 4.420 nan 0.000 0.231 163 P C -0.100 176.686 177.300 -0.858 0.000 1.158 163 P CA 1.317 63.835 63.100 -0.971 0.000 0.763 163 P CB -0.054 31.062 31.700 -0.973 0.000 0.805 164 Y N -2.126 118.102 120.300 -0.120 0.000 2.557 164 Y HA 0.261 4.817 4.550 0.009 0.000 0.247 164 Y C 0.973 176.847 175.900 -0.043 0.000 1.164 164 Y CA -0.724 57.341 58.100 -0.059 0.000 1.218 164 Y CB -0.354 38.076 38.460 -0.051 0.000 1.210 164 Y HN -0.175 nan 8.280 nan 0.000 0.529 165 L N 1.363 122.596 121.223 0.017 0.000 2.456 165 L HA 0.080 4.426 4.340 0.010 0.000 0.272 165 L C 0.272 177.159 176.870 0.028 0.000 1.189 165 L CA -0.113 54.743 54.840 0.025 0.000 0.846 165 L CB 0.583 42.647 42.059 0.008 0.000 1.111 165 L HN 0.048 nan 8.230 nan 0.000 0.475 166 K N 2.263 122.678 120.400 0.024 0.000 2.336 166 K HA 0.152 4.478 4.320 0.010 0.000 0.290 166 K C -0.759 175.844 176.600 0.005 0.000 1.067 166 K CA -0.074 56.219 56.287 0.010 0.000 0.962 166 K CB 0.141 32.639 32.500 -0.004 0.000 1.008 166 K HN 0.495 nan 8.250 nan 0.000 0.467 167 C N 5.830 125.134 119.300 0.006 0.000 3.414 167 C HA 0.267 4.733 4.460 0.010 0.000 0.208 167 C C -1.963 173.010 174.990 -0.028 0.000 1.422 167 C CA -1.588 57.431 59.018 0.002 0.000 1.437 167 C CB -0.681 27.079 27.740 0.034 0.000 1.850 167 C HN 0.715 nan 8.230 nan 0.000 0.481 168 P HA 0.286 nan 4.420 nan 0.000 0.276 168 P C -0.449 176.761 177.300 -0.150 0.000 1.261 168 P CA -0.100 62.938 63.100 -0.104 0.000 0.800 168 P CB 1.170 32.794 31.700 -0.127 0.000 1.066 169 L N 0.771 121.853 121.223 -0.235 0.000 2.417 169 L HA 0.153 4.499 4.340 0.010 0.000 0.268 169 L C 1.156 177.803 176.870 -0.372 0.000 1.158 169 L CA -0.084 54.520 54.840 -0.395 0.000 0.819 169 L CB -0.690 41.026 42.059 -0.572 0.000 1.112 169 L HN 0.681 nan 8.230 nan 0.000 0.458 170 H N -0.906 117.813 119.070 -0.583 0.000 2.992 170 H HA -0.150 4.412 4.556 0.009 0.000 0.266 170 H C -0.447 174.803 175.328 -0.131 0.000 1.200 170 H CA 0.281 55.856 56.048 -0.788 0.000 1.135 170 H CB -1.461 28.023 29.762 -0.464 0.000 1.282 170 H HN 0.601 nan 8.280 nan 0.000 0.351 171 T N 1.466 116.043 114.554 0.039 0.000 2.809 171 T HA 0.458 4.813 4.350 0.010 0.000 0.284 171 T C 0.257 174.987 174.700 0.050 0.000 0.992 171 T CA -0.681 61.478 62.100 0.099 0.000 0.957 171 T CB 2.300 71.201 68.868 0.055 0.000 0.942 171 T HN 0.063 nan 8.240 nan 0.000 0.439 172 V N 5.235 125.156 119.914 0.011 0.000 2.370 172 V HA 0.393 4.519 4.120 0.010 0.000 0.279 172 V C -0.033 176.053 176.094 -0.012 0.000 1.029 172 V CA -0.782 61.520 62.300 0.003 0.000 0.870 172 V CB 1.011 32.777 31.823 -0.095 0.000 0.984 172 V HN 0.743 nan 8.190 nan 0.000 0.451 173 L N 5.470 126.699 121.223 0.010 0.000 2.255 173 L HA 0.474 4.820 4.340 0.010 0.000 0.289 173 L C 0.361 177.187 176.870 -0.074 0.000 1.046 173 L CA -0.230 54.595 54.840 -0.025 0.000 0.816 173 L CB 1.014 43.062 42.059 -0.019 0.000 1.197 173 L HN 0.589 nan 8.230 nan 0.000 0.427 174 K N 4.612 124.937 120.400 -0.125 0.000 2.268 174 K HA 0.412 4.738 4.320 0.010 0.000 0.276 174 K C -1.144 175.282 176.600 -0.291 0.000 1.080 174 K CA -0.728 55.363 56.287 -0.326 0.000 0.910 174 K CB 0.624 32.927 32.500 -0.328 0.000 1.163 174 K HN 0.367 nan 8.250 nan 0.000 0.465 175 L N 3.522 124.541 121.223 -0.340 0.000 2.292 175 L HA 0.303 4.649 4.340 0.010 0.000 0.284 175 L C -0.047 176.640 176.870 -0.306 0.000 1.065 175 L CA -0.001 54.661 54.840 -0.297 0.000 0.806 175 L CB 1.827 43.659 42.059 -0.379 0.000 1.175 175 L HN 0.528 nan 8.230 nan 0.000 0.431 176 T N 3.808 118.229 114.554 -0.221 0.000 2.977 176 T HA 0.359 4.715 4.350 0.010 0.000 0.346 176 T C -2.548 172.056 174.700 -0.160 0.000 1.140 176 T CA -1.279 60.712 62.100 -0.180 0.000 1.040 176 T CB 1.068 69.856 68.868 -0.133 0.000 1.046 176 T HN 0.224 nan 8.240 nan 0.000 0.494 177 P HA 0.210 nan 4.420 nan 0.000 0.263 177 P C -0.323 176.904 177.300 -0.121 0.000 1.195 177 P CA -0.201 62.829 63.100 -0.116 0.000 0.762 177 P CB 0.532 32.203 31.700 -0.048 0.000 0.799 178 V N 0.001 119.804 119.914 -0.186 0.000 3.158 178 V HA 0.763 4.889 4.120 0.010 0.000 0.311 178 V C 1.306 177.309 176.094 -0.152 0.000 1.181 178 V CA -0.394 61.811 62.300 -0.158 0.000 1.054 178 V CB 0.964 32.683 31.823 -0.173 0.000 1.085 178 V HN 0.405 nan 8.190 nan 0.000 0.446 179 A N 0.750 123.540 122.820 -0.051 0.000 1.896 179 A HA -0.224 4.102 4.320 0.010 0.000 0.220 179 A C 1.850 179.444 177.584 0.017 0.000 1.206 179 A CA 2.754 54.792 52.037 0.003 0.000 0.647 179 A CB -1.304 17.728 19.000 0.053 0.000 0.828 179 A HN 1.769 nan 8.150 nan 0.000 0.455 180 Y N -1.621 118.676 120.300 -0.004 0.000 2.571 180 Y HA 0.382 4.937 4.550 0.008 0.000 0.294 180 Y C 1.182 177.075 175.900 -0.011 0.000 1.141 180 Y CA 0.488 58.583 58.100 -0.008 0.000 1.308 180 Y CB -0.346 38.108 38.460 -0.009 0.000 1.002 180 Y HN 0.501 nan 8.280 nan 0.000 0.551 181 G N -1.144 107.352 108.800 -0.506 0.000 2.060 181 G HA2 0.100 4.066 3.960 0.010 0.000 0.060 181 G HA3 0.100 4.066 3.960 0.010 0.000 0.060 181 G C -1.346 173.315 174.900 -0.398 0.000 0.724 181 G CA -0.188 44.681 45.100 -0.385 0.000 1.129 181 G HN 0.393 nan 8.290 nan 0.000 0.374 182 C N 1.906 120.949 119.300 -0.429 0.000 2.716 182 C HA 0.741 5.207 4.460 0.010 0.000 0.366 182 C C 0.098 174.959 174.990 -0.215 0.000 1.073 182 C CA -0.734 58.130 59.018 -0.257 0.000 1.260 182 C CB 0.344 28.039 27.740 -0.075 0.000 1.755 182 C HN 0.692 nan 8.230 nan 0.000 0.475 183 R N 2.789 123.179 120.500 -0.182 0.000 2.560 183 R HA 0.702 5.048 4.340 0.010 0.000 0.270 183 R C -0.458 175.800 176.300 -0.069 0.000 1.074 183 R CA -0.349 55.711 56.100 -0.065 0.000 1.140 183 R CB 1.253 31.536 30.300 -0.029 0.000 1.073 183 R HN 0.692 nan 8.270 nan 0.000 0.527 184 V N -1.137 118.758 119.914 -0.031 0.000 2.808 184 V HA 0.545 4.671 4.120 0.010 0.000 0.308 184 V C -1.048 175.030 176.094 -0.026 0.000 1.099 184 V CA -0.985 61.288 62.300 -0.045 0.000 0.920 184 V CB 1.938 33.745 31.823 -0.026 0.000 1.014 184 V HN 0.732 nan 8.190 nan 0.000 0.425 185 E N 2.197 122.374 120.200 -0.038 0.000 2.248 185 E HA 0.702 5.058 4.350 0.010 0.000 0.267 185 E C -1.007 175.584 176.600 -0.014 0.000 0.877 185 E CA -0.304 56.089 56.400 -0.012 0.000 0.759 185 E CB 2.488 32.189 29.700 0.001 0.000 1.182 185 E HN 0.850 nan 8.360 nan 0.000 0.418 186 S N 3.779 119.478 115.700 -0.002 0.000 2.433 186 S HA 0.570 5.045 4.470 0.010 0.000 0.310 186 S C -0.525 174.073 174.600 -0.003 0.000 1.097 186 S CA -0.576 57.622 58.200 -0.004 0.000 1.103 186 S CB 0.173 63.375 63.200 0.003 0.000 0.992 186 S HN 0.426 nan 8.310 nan 0.000 0.469 187 I N 3.918 124.461 120.570 -0.046 0.000 2.382 187 I HA 0.269 4.445 4.170 0.010 0.000 0.285 187 I C -0.753 175.342 176.117 -0.036 0.000 1.007 187 I CA -0.584 60.654 61.300 -0.104 0.000 1.142 187 I CB 0.677 38.440 38.000 -0.395 0.000 1.289 187 I HN 0.596 nan 8.210 nan 0.000 0.453 188 Y N 7.305 127.557 120.300 -0.081 0.000 2.350 188 Y HA 0.592 5.148 4.550 0.009 0.000 0.340 188 Y C -0.862 175.033 175.900 -0.010 0.000 1.006 188 Y CA -1.140 56.937 58.100 -0.037 0.000 1.166 188 Y CB 0.839 39.288 38.460 -0.019 0.000 1.168 188 Y HN 0.399 nan 8.280 nan 0.000 0.502 189 L N 7.740 128.712 121.223 -0.419 0.000 2.272 189 L HA 0.295 4.641 4.340 0.010 0.000 0.284 189 L C 0.206 176.685 176.870 -0.652 0.000 1.045 189 L CA -0.332 54.282 54.840 -0.377 0.000 0.842 189 L CB 0.479 42.532 42.059 -0.010 0.000 1.224 189 L HN 0.677 nan 8.230 nan 0.000 0.430 190 N N 3.884 122.154 118.700 -0.717 0.000 2.430 190 N HA 0.403 5.149 4.740 0.010 0.000 0.265 190 N C -0.744 174.678 175.510 -0.146 0.000 1.100 190 N CA -0.173 52.592 53.050 -0.475 0.000 0.961 190 N CB 1.302 39.623 38.487 -0.276 0.000 1.075 190 N HN 0.420 nan 8.380 nan 0.000 0.478 191 V N 0.000 119.894 119.914 -0.034 0.000 2.409 191 V HA 0.000 4.126 4.120 0.010 0.000 0.244 191 V CA 0.000 62.307 62.300 0.012 0.000 1.235 191 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556